From 3dbefd0a076c6841787098c3f7f8bd1d9ee90b70 Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Sun, 1 Dec 2024 22:18:45 +0900 Subject: [PATCH 1/3] HEC: fix hydrogen nomenclature --- h/HEC.cif | 336 +++++++++++++++++++++--------------------- links_and_mods.cif | 20 +-- list/mon_lib_list.cif | 20 +-- 3 files changed, 188 insertions(+), 188 deletions(-) diff --git a/h/HEC.cif b/h/HEC.cif index f63aa2ca7..838d2d696 100644 --- a/h/HEC.cif +++ b/h/HEC.cif @@ -67,32 +67,32 @@ HEC HHA HHA H H 0 2.878 -19.218 40.733 HEC HHB HHB H H 0 3.539 -16.938 35.070 HEC HHC HHC H H 0 1.549 -22.259 32.691 HEC HHD HHD H H 0 0.456 -24.351 38.381 -HEC HMA HMA H H 0 4.710 -15.546 36.472 -HEC HMAA HMAA H H 0 5.061 -15.322 37.990 -HEC HMAB HMAB H H 0 3.648 -14.872 37.434 -HEC HAA HAA H H 0 3.279 -16.943 40.945 -HEC HAAA HAAA H H 0 3.850 -15.722 40.142 -HEC HBA HBA H H 0 5.984 -16.867 40.058 -HEC HBAA HBAA H H 0 5.372 -17.951 41.044 -HEC HMB HMB H H 0 4.022 -17.734 31.505 -HEC HMBA HMBA H H 0 4.324 -17.008 32.869 -HEC HMBB HMBB H H 0 2.918 -16.813 32.166 +HEC HMA1 HMA1 H H 0 4.710 -15.546 36.472 +HEC HMA2 HMA2 H H 0 5.061 -15.322 37.990 +HEC HMA3 HMA3 H H 0 3.648 -14.872 37.434 +HEC HAA2 HAA2 H H 0 3.279 -16.943 40.945 +HEC HAA1 HAA1 H H 0 3.850 -15.722 40.142 +HEC HBA2 HBA2 H H 0 5.984 -16.867 40.058 +HEC HBA1 HBA1 H H 0 5.372 -17.951 41.044 +HEC HMB1 HMB1 H H 0 4.022 -17.734 31.505 +HEC HMB2 HMB2 H H 0 4.324 -17.008 32.869 +HEC HMB3 HMB3 H H 0 2.918 -16.813 32.166 HEC HAB HAB H H 0 2.487 -21.192 30.944 -HEC HBB HBB H H 0 2.453 -20.084 29.137 -HEC HBBA HBBA H H 0 2.487 -18.665 29.939 -HEC HMC HMC H H 0 0.688 -25.777 33.291 -HEC HMCA HMCA H H 0 1.285 -24.554 32.500 -HEC HMCB HMCB H H 0 -0.269 -24.613 32.805 +HEC HBB1 HBB1 H H 0 2.453 -20.084 29.137 +HEC HBB2 HBB2 H H 0 2.487 -18.665 29.939 +HEC HMC1 HMC1 H H 0 0.688 -25.777 33.291 +HEC HMC2 HMC2 H H 0 1.285 -24.554 32.500 +HEC HMC3 HMC3 H H 0 -0.269 -24.613 32.805 HEC HAC HAC H H 0 0.276 -26.181 37.069 -HEC HBC HBC H H 0 -0.840 -27.671 36.055 -HEC HBCA HBCA H H 0 -0.949 -26.755 34.709 -HEC HMD HMD H H 0 1.550 -24.224 41.793 -HEC HMDA HMDA H H 0 0.667 -24.725 40.588 -HEC HMDB HMDB H H 0 0.058 -23.717 41.643 -HEC HAD HAD H H 0 2.840 -20.788 42.444 -HEC HADA HADA H H 0 2.185 -22.160 42.828 -HEC HBD HBD H H 0 0.053 -21.164 42.898 -HEC HBDA HBDA H H 0 0.671 -19.780 42.423 +HEC HBC1 HBC1 H H 0 -0.840 -27.671 36.055 +HEC HBC2 HBC2 H H 0 -0.949 -26.755 34.709 +HEC HMD1 HMD1 H H 0 1.550 -24.224 41.793 +HEC HMD2 HMD2 H H 0 0.667 -24.725 40.588 +HEC HMD3 HMD3 H H 0 0.058 -23.717 41.643 +HEC HAD2 HAD2 H H 0 2.840 -20.788 42.444 +HEC HAD1 HAD1 H H 0 2.185 -22.160 42.828 +HEC HBD2 HBD2 H H 0 0.053 -21.164 42.898 +HEC HBD1 HBD1 H H 0 0.671 -19.780 42.423 loop_ _chem_comp_tree.comp_id @@ -234,32 +234,32 @@ HEC HHA H(CC[5a]2) HEC HHB H(CC[5a]2) HEC HHC H(CC[5a]2) HEC HHD H(CC[5a]2) -HEC HMA H(CC[5a]HH) -HEC HMAA H(CC[5a]HH) -HEC HMAB H(CC[5a]HH) -HEC HAA H(CC[5a]CH) -HEC HAAA H(CC[5a]CH) -HEC HBA H(CCCH) -HEC HBAA H(CCCH) -HEC HMB H(CC[5a]HH) -HEC HMBA H(CC[5a]HH) -HEC HMBB H(CC[5a]HH) +HEC HMA1 H(CC[5a]HH) +HEC HMA2 H(CC[5a]HH) +HEC HMA3 H(CC[5a]HH) +HEC HAA2 H(CC[5a]CH) +HEC HAA1 H(CC[5a]CH) +HEC HBA2 H(CCCH) +HEC HBA1 H(CCCH) +HEC HMB1 H(CC[5a]HH) +HEC HMB2 H(CC[5a]HH) +HEC HMB3 H(CC[5a]HH) HEC HAB H(CC[5a]C) -HEC HBB H(CCH) -HEC HBBA H(CCH) -HEC HMC H(CC[5a]HH) -HEC HMCA H(CC[5a]HH) -HEC HMCB H(CC[5a]HH) +HEC HBB1 H(CCH) +HEC HBB2 H(CCH) +HEC HMC1 H(CC[5a]HH) +HEC HMC2 H(CC[5a]HH) +HEC HMC3 H(CC[5a]HH) HEC HAC H(CC[5a]C) -HEC HBC H(CCH) -HEC HBCA H(CCH) -HEC HMD H(CC[5a]HH) -HEC HMDA H(CC[5a]HH) -HEC HMDB H(CC[5a]HH) -HEC HAD H(CC[5a]CH) -HEC HADA H(CC[5a]CH) -HEC HBD H(CCCH) -HEC HBDA H(CCCH) +HEC HBC1 H(CCH) +HEC HBC2 H(CCH) +HEC HMD1 H(CC[5a]HH) +HEC HMD2 H(CC[5a]HH) +HEC HMD3 H(CC[5a]HH) +HEC HAD2 H(CC[5a]CH) +HEC HAD1 H(CC[5a]CH) +HEC HBD2 H(CCCH) +HEC HBD1 H(CCCH) loop_ _chem_comp_bond.comp_id @@ -325,32 +325,32 @@ HEC CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 HEC CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 HEC CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 HEC CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 -HEC CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 -HEC CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 -HEC CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 -HEC CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 -HEC CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 HEC CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 -HEC CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 -HEC CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 -HEC CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 HEC CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 -HEC CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 -HEC CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 -HEC CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 -HEC CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 -HEC CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 -HEC CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -391,24 +391,24 @@ HEC C4A C3A CMA 126.624 1.50 HEC CHB C4A C3A 128.506 3.00 HEC CHB C4A NA 122.751 3.00 HEC C3A C4A NA 108.743 1.50 -HEC C3A CMA HMA 109.572 1.50 -HEC C3A CMA HMAA 109.572 1.50 -HEC C3A CMA HMAB 109.572 1.50 -HEC HMA CMA HMAA 109.322 1.87 -HEC HMA CMA HMAB 109.322 1.87 -HEC HMAA CMA HMAB 109.322 1.87 +HEC C3A CMA HMA1 109.572 1.50 +HEC C3A CMA HMA2 109.572 1.50 +HEC C3A CMA HMA3 109.572 1.50 +HEC HMA1 CMA HMA2 109.322 1.87 +HEC HMA1 CMA HMA3 109.322 1.87 +HEC HMA2 CMA HMA3 109.322 1.87 HEC C2A CAA CBA 113.932 3.00 -HEC C2A CAA HAA 109.001 1.50 -HEC C2A CAA HAAA 109.001 1.50 -HEC CBA CAA HAA 108.631 1.50 -HEC CBA CAA HAAA 108.631 1.50 -HEC HAA CAA HAAA 107.419 2.31 +HEC C2A CAA HAA2 109.001 1.50 +HEC C2A CAA HAA1 109.001 1.50 +HEC CBA CAA HAA2 108.631 1.50 +HEC CBA CAA HAA1 108.631 1.50 +HEC HAA2 CAA HAA1 107.419 2.31 HEC CAA CBA CGA 114.716 3.00 -HEC CAA CBA HBA 108.790 1.50 -HEC CAA CBA HBAA 108.790 1.50 -HEC CGA CBA HBA 108.586 1.50 -HEC CGA CBA HBAA 108.586 1.50 -HEC HBA CBA HBAA 107.505 1.50 +HEC CAA CBA HBA2 108.790 1.50 +HEC CAA CBA HBA1 108.790 1.50 +HEC CGA CBA HBA2 108.586 1.50 +HEC CGA CBA HBA1 108.586 1.50 +HEC HBA2 CBA HBA1 107.505 1.50 HEC CBA CGA O1A 117.968 3.00 HEC CBA CGA O2A 117.968 3.00 HEC O1A CGA O2A 124.063 1.82 @@ -424,18 +424,18 @@ HEC C4B C3B CAB 126.798 3.00 HEC CHC C4B C3B 128.949 3.00 HEC CHC C4B NB 121.757 3.00 HEC C3B C4B NB 109.294 2.29 -HEC C2B CMB HMB 109.572 1.50 -HEC C2B CMB HMBA 109.572 1.50 -HEC C2B CMB HMBB 109.572 1.50 -HEC HMB CMB HMBA 109.322 1.87 -HEC HMB CMB HMBB 109.322 1.87 -HEC HMBA CMB HMBB 109.322 1.87 +HEC C2B CMB HMB1 109.572 1.50 +HEC C2B CMB HMB2 109.572 1.50 +HEC C2B CMB HMB3 109.572 1.50 +HEC HMB1 CMB HMB2 109.322 1.87 +HEC HMB1 CMB HMB3 109.322 1.87 +HEC HMB2 CMB HMB3 109.322 1.87 HEC C3B CAB CBB 127.109 3.00 HEC C3B CAB HAB 116.019 1.61 HEC CBB CAB HAB 116.872 2.59 -HEC CAB CBB HBB 119.970 1.50 -HEC CAB CBB HBBA 119.970 1.50 -HEC HBB CBB HBBA 120.061 1.50 +HEC CAB CBB HBB1 119.970 1.50 +HEC CAB CBB HBB2 119.970 1.50 +HEC HBB1 CBB HBB2 120.061 1.50 HEC CHC C1C C2C 128.232 3.00 HEC CHC C1C NC 122.477 3.00 HEC C2C C1C NC 109.291 1.50 @@ -448,18 +448,18 @@ HEC C4C C3C CAC 126.798 3.00 HEC CHD C4C C3C 128.949 3.00 HEC CHD C4C NC 121.757 3.00 HEC C3C C4C NC 109.294 2.29 -HEC C2C CMC HMC 109.572 1.50 -HEC C2C CMC HMCA 109.572 1.50 -HEC C2C CMC HMCB 109.572 1.50 -HEC HMC CMC HMCA 109.322 1.87 -HEC HMC CMC HMCB 109.322 1.87 -HEC HMCA CMC HMCB 109.322 1.87 +HEC C2C CMC HMC1 109.572 1.50 +HEC C2C CMC HMC2 109.572 1.50 +HEC C2C CMC HMC3 109.572 1.50 +HEC HMC1 CMC HMC2 109.322 1.87 +HEC HMC1 CMC HMC3 109.322 1.87 +HEC HMC2 CMC HMC3 109.322 1.87 HEC C3C CAC CBC 127.109 3.00 HEC C3C CAC HAC 116.019 1.61 HEC CBC CAC HAC 116.872 2.59 -HEC CAC CBC HBC 119.970 1.50 -HEC CAC CBC HBCA 119.970 1.50 -HEC HBC CBC HBCA 120.061 1.50 +HEC CAC CBC HBC1 119.970 1.50 +HEC CAC CBC HBC2 119.970 1.50 +HEC HBC1 CBC HBC2 120.061 1.50 HEC CHD C1D C2D 128.506 3.00 HEC CHD C1D ND 122.751 3.00 HEC C2D C1D ND 108.743 1.50 @@ -472,24 +472,24 @@ HEC C4D C3D CAD 125.377 3.00 HEC CHA C4D C3D 128.506 3.00 HEC CHA C4D ND 122.751 3.00 HEC C3D C4D ND 108.743 1.50 -HEC C2D CMD HMD 109.572 1.50 -HEC C2D CMD HMDA 109.572 1.50 -HEC C2D CMD HMDB 109.572 1.50 -HEC HMD CMD HMDA 109.322 1.87 -HEC HMD CMD HMDB 109.322 1.87 -HEC HMDA CMD HMDB 109.322 1.87 +HEC C2D CMD HMD1 109.572 1.50 +HEC C2D CMD HMD2 109.572 1.50 +HEC C2D CMD HMD3 109.572 1.50 +HEC HMD1 CMD HMD2 109.322 1.87 +HEC HMD1 CMD HMD3 109.322 1.87 +HEC HMD2 CMD HMD3 109.322 1.87 HEC C3D CAD CBD 113.932 3.00 -HEC C3D CAD HAD 109.001 1.50 -HEC C3D CAD HADA 109.001 1.50 -HEC CBD CAD HAD 108.631 1.50 -HEC CBD CAD HADA 108.631 1.50 -HEC HAD CAD HADA 107.419 2.31 +HEC C3D CAD HAD2 109.001 1.50 +HEC C3D CAD HAD1 109.001 1.50 +HEC CBD CAD HAD2 108.631 1.50 +HEC CBD CAD HAD1 108.631 1.50 +HEC HAD2 CAD HAD1 107.419 2.31 HEC CAD CBD CGD 114.716 3.00 -HEC CAD CBD HBD 108.790 1.50 -HEC CAD CBD HBDA 108.790 1.50 -HEC CGD CBD HBD 108.586 1.50 -HEC CGD CBD HBDA 108.586 1.50 -HEC HBD CBD HBDA 107.505 1.50 +HEC CAD CBD HBD2 108.790 1.50 +HEC CAD CBD HBD1 108.790 1.50 +HEC CGD CBD HBD2 108.586 1.50 +HEC CGD CBD HBD1 108.586 1.50 +HEC HBD2 CBD HBD1 107.505 1.50 HEC CBD CGD O1D 117.968 3.00 HEC CBD CGD O2D 117.968 3.00 HEC O1D CGD O2D 124.063 1.82 @@ -514,48 +514,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEC sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 -HEC sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 -HEC sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 -HEC const_0 CHB C1B C2B CMB 0.000 0.0 1 -HEC const_1 CHB C1B NB C4B 180.000 0.0 1 -HEC const_2 CMB C2B C3B CAB 0.000 0.0 1 -HEC sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 -HEC const_3 CAB C3B C4B CHC 0.000 0.0 1 -HEC sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 -HEC const_4 CHC C4B NB C1B 180.000 0.0 1 -HEC sp2_sp2_4 C3B CAB CBB HBB 180.000 5.0 2 -HEC sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 -HEC sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 -HEC const_5 CHC C1C C2C CMC 0.000 0.0 1 -HEC const_6 CHC C1C NC C4C 180.000 0.0 1 -HEC const_7 CMC C2C C3C CAC 0.000 0.0 1 -HEC sp2_sp3_3 C1C C2C CMC HMC 150.000 20.0 6 -HEC const_8 CAC C3C C4C CHD 0.000 0.0 1 -HEC sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 -HEC const_9 CHD C4C NC C1C 180.000 0.0 1 -HEC sp2_sp2_8 C3C CAC CBC HBC 180.000 5.0 2 -HEC const_10 CHD C1D C2D CMD 0.000 0.0 1 -HEC const_11 CHD C1D ND C4D 180.000 0.0 1 -HEC const_12 CMD C2D C3D CAD 0.000 0.0 1 -HEC sp2_sp3_4 C1D C2D CMD HMD 150.000 20.0 6 -HEC sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 -HEC sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 -HEC const_13 CAD C3D C4D CHA 0.000 0.0 1 -HEC sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 -HEC const_14 CHA C4D ND C1D 180.000 0.0 1 -HEC sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 -HEC sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 -HEC sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 -HEC sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 -HEC const_15 CHA C1A NA C4A 180.000 0.0 1 -HEC const_16 CHA C1A C2A CAA 0.000 0.0 1 -HEC const_17 CAA C2A C3A CMA 0.000 0.0 1 -HEC sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 -HEC const_18 CMA C3A C4A CHB 0.000 0.0 1 -HEC sp2_sp3_8 C2A C3A CMA HMA 150.000 20.0 6 -HEC const_19 CHB C4A NA C1A 180.000 0.0 1 -HEC sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +HEC sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +HEC sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +HEC sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEC const_0 CHB C1B C2B CMB 0.000 0.0 1 +HEC const_1 CHB C1B NB C4B 180.000 0.0 1 +HEC const_2 CMB C2B C3B CAB 0.000 0.0 1 +HEC sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HEC const_3 CAB C3B C4B CHC 0.000 0.0 1 +HEC sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HEC const_4 CHC C4B NB C1B 180.000 0.0 1 +HEC sp2_sp2_4 C3B CAB CBB HBB1 180.000 5.0 2 +HEC sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +HEC sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 +HEC const_5 CHC C1C C2C CMC 0.000 0.0 1 +HEC const_6 CHC C1C NC C4C 180.000 0.0 1 +HEC const_7 CMC C2C C3C CAC 0.000 0.0 1 +HEC sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +HEC const_8 CAC C3C C4C CHD 0.000 0.0 1 +HEC sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HEC const_9 CHD C4C NC C1C 180.000 0.0 1 +HEC sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +HEC const_10 CHD C1D C2D CMD 0.000 0.0 1 +HEC const_11 CHD C1D ND C4D 180.000 0.0 1 +HEC const_12 CMD C2D C3D CAD 0.000 0.0 1 +HEC sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +HEC sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 +HEC sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 +HEC const_13 CAD C3D C4D CHA 0.000 0.0 1 +HEC sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HEC const_14 CHA C4D ND C1D 180.000 0.0 1 +HEC sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +HEC sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HEC sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +HEC sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 +HEC const_15 CHA C1A NA C4A 180.000 0.0 1 +HEC const_16 CHA C1A C2A CAA 0.000 0.0 1 +HEC const_17 CAA C2A C3A CMA 0.000 0.0 1 +HEC sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +HEC const_18 CMA C3A C4A CHB 0.000 0.0 1 +HEC sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 +HEC const_19 CHB C4A NA C1A 180.000 0.0 1 +HEC sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id @@ -640,16 +640,16 @@ HEC plan-10 CBB 0.020 HEC plan-10 HAB 0.020 HEC plan-11 CAB 0.020 HEC plan-11 CBB 0.020 -HEC plan-11 HBB 0.020 -HEC plan-11 HBBA 0.020 +HEC plan-11 HBB1 0.020 +HEC plan-11 HBB2 0.020 HEC plan-12 C3C 0.020 HEC plan-12 CAC 0.020 HEC plan-12 CBC 0.020 HEC plan-12 HAC 0.020 HEC plan-13 CAC 0.020 HEC plan-13 CBC 0.020 -HEC plan-13 HBC 0.020 -HEC plan-13 HBCA 0.020 +HEC plan-13 HBC1 0.020 +HEC plan-13 HBC2 0.020 HEC plan-14 CBD 0.020 HEC plan-14 CGD 0.020 HEC plan-14 O1D 0.020 diff --git a/links_and_mods.cif b/links_and_mods.cif index b322a09ef..2d7b7ef31 100644 --- a/links_and_mods.cif +++ b/links_and_mods.cif @@ -9337,7 +9337,7 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HECmod1 change CAC . C CH1 0 HECmod1 change CBC . C CH3 0 -HECmod1 add . H32 H H 0 +HECmod1 add . HBC3 H H 0 loop_ _chem_mod_bond.mod_id @@ -9354,7 +9354,7 @@ HECmod1 change C3C C4C double 1.381 0.0200 1.381 0.0200 HECmod1 change C3C CAC single 1.503 0.0100 1.503 0.0100 HECmod1 change CAC CBC single 1.513 0.0121 1.513 0.0121 HECmod1 change CAC HAC single 0.990 0.0200 1.092 0.0100 -HECmod1 add CBC H32 single 0.960 0.0100 1.092 0.0100 +HECmod1 add CBC HBC3 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -9371,9 +9371,9 @@ HECmod1 change CBC CAC HAC 108.549 2.04 HECmod1 change CAC CBC HBC 109.518 1.50 HECmod1 change CAC CBC HBCA 109.518 1.50 HECmod1 change HBC CBC HBCA 109.460 1.50 -HECmod1 add CAC CBC H32 109.518 1.50 -HECmod1 add HBC CBC H32 109.460 1.50 -HECmod1 add HBCA CBC H32 109.460 1.50 +HECmod1 add CAC CBC HBC3 109.518 1.50 +HECmod1 add HBC CBC HBC3 109.460 1.50 +HECmod1 add HBCA CBC HBC3 109.460 1.50 loop_ _chem_mod_tor.mod_id @@ -9415,7 +9415,7 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HECmod2 change CAB . C CH1 0 HECmod2 change CBB . C CH3 0 -HECmod2 add . H31 H H 0 +HECmod2 add . HBB3 H H 0 loop_ _chem_mod_bond.mod_id @@ -9432,7 +9432,7 @@ HECmod2 change C3B C4B single 1.381 0.0200 1.381 0.0200 HECmod2 change C3B CAB single 1.503 0.0100 1.503 0.0100 HECmod2 change CAB CBB single 1.513 0.0121 1.513 0.0121 HECmod2 change CAB HAB single 0.990 0.0200 1.092 0.0100 -HECmod2 add CBB H31 single 0.960 0.0100 1.092 0.0100 +HECmod2 add CBB HBB3 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -9449,9 +9449,9 @@ HECmod2 change CBB CAB HAB 108.549 2.04 HECmod2 change CAB CBB HBB 109.518 1.50 HECmod2 change CAB CBB HBBA 109.518 1.50 HECmod2 change HBB CBB HBBA 109.460 1.50 -HECmod2 add CAB CBB H31 109.518 1.50 -HECmod2 add HBB CBB H31 109.460 1.50 -HECmod2 add HBBA CBB H31 109.460 1.50 +HECmod2 add CAB CBB HBB3 109.518 1.50 +HECmod2 add HBB CBB HBB3 109.460 1.50 +HECmod2 add HBBA CBB HBB3 109.460 1.50 loop_ _chem_mod_tor.mod_id diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index de2f112aa..2331772a9 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -45683,7 +45683,7 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HECmod1 change CAC . C CH1 0 HECmod1 change CBC . C CH3 0 -HECmod1 add . H32 H H 0 +HECmod1 add . HBC3 H H 0 loop_ _chem_mod_bond.mod_id @@ -45700,7 +45700,7 @@ HECmod1 change C3C C4C double 1.381 0.0200 1.381 0.0200 HECmod1 change C3C CAC single 1.503 0.0100 1.503 0.0100 HECmod1 change CAC CBC single 1.513 0.0121 1.513 0.0121 HECmod1 change CAC HAC single 0.990 0.0200 1.092 0.0100 -HECmod1 add CBC H32 single 0.960 0.0100 1.092 0.0100 +HECmod1 add CBC HBC3 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -45717,9 +45717,9 @@ HECmod1 change CBC CAC HAC 108.549 2.04 HECmod1 change CAC CBC HBC 109.518 1.50 HECmod1 change CAC CBC HBCA 109.518 1.50 HECmod1 change HBC CBC HBCA 109.460 1.50 -HECmod1 add CAC CBC H32 109.518 1.50 -HECmod1 add HBC CBC H32 109.460 1.50 -HECmod1 add HBCA CBC H32 109.460 1.50 +HECmod1 add CAC CBC HBC3 109.518 1.50 +HECmod1 add HBC CBC HBC3 109.460 1.50 +HECmod1 add HBCA CBC HBC3 109.460 1.50 loop_ _chem_mod_tor.mod_id @@ -45761,7 +45761,7 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HECmod2 change CAB . C CH1 0 HECmod2 change CBB . C CH3 0 -HECmod2 add . H31 H H 0 +HECmod2 add . HBB3 H H 0 loop_ _chem_mod_bond.mod_id @@ -45778,7 +45778,7 @@ HECmod2 change C3B C4B single 1.381 0.0200 1.381 0.0200 HECmod2 change C3B CAB single 1.503 0.0100 1.503 0.0100 HECmod2 change CAB CBB single 1.513 0.0121 1.513 0.0121 HECmod2 change CAB HAB single 0.990 0.0200 1.092 0.0100 -HECmod2 add CBB H31 single 0.960 0.0100 1.092 0.0100 +HECmod2 add CBB HBB3 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -45795,9 +45795,9 @@ HECmod2 change CBB CAB HAB 108.549 2.04 HECmod2 change CAB CBB HBB 109.518 1.50 HECmod2 change CAB CBB HBBA 109.518 1.50 HECmod2 change HBB CBB HBBA 109.460 1.50 -HECmod2 add CAB CBB H31 109.518 1.50 -HECmod2 add HBB CBB H31 109.460 1.50 -HECmod2 add HBBA CBB H31 109.460 1.50 +HECmod2 add CAB CBB HBB3 109.518 1.50 +HECmod2 add HBB CBB HBB3 109.460 1.50 +HECmod2 add HBBA CBB HBB3 109.460 1.50 loop_ _chem_mod_tor.mod_id From b511f40c5ca91ce4961c82de03e6670fcf3829ee Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Sun, 1 Dec 2024 23:25:20 +0900 Subject: [PATCH 2/3] HEC-CYS links fixed --- links_and_mods.cif | 36 ++++++++++++++++++------------------ list/mon_lib_list.cif | 36 ++++++++++++++++++------------------ 2 files changed, 36 insertions(+), 36 deletions(-) diff --git a/links_and_mods.cif b/links_and_mods.cif index 2d7b7ef31..f81c30722 100644 --- a/links_and_mods.cif +++ b/links_and_mods.cif @@ -2609,7 +2609,7 @@ _chem_link_tor.value_angle _chem_link_tor.value_angle_esd _chem_link_tor.period HEC-CYS1 sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 60.000 10.0 3 -HEC-CYS1 sp3_sp3_2 1 SG 2 CAC 2 CBC 2 HBC 60.000 10.0 3 +HEC-CYS1 sp3_sp3_2 1 SG 2 CAC 2 CBC 2 HBC1 60.000 10.0 3 HEC-CYS1 sp3_sp3_3 1 CA 1 CB 1 SG 2 CAC 180.000 10.0 3 loop_ @@ -2667,7 +2667,7 @@ _chem_link_tor.value_angle _chem_link_tor.value_angle_esd _chem_link_tor.period HEC-CYS2 sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 60.000 10.0 3 -HEC-CYS2 sp3_sp3_2 1 SG 2 CAB 2 CBB 2 HBB 60.000 10.0 3 +HEC-CYS2 sp3_sp3_2 1 SG 2 CAB 2 CBB 2 HBB1 60.000 10.0 3 HEC-CYS2 sp3_sp3_3 1 CA 1 CB 1 SG 2 CAB 180.000 10.0 3 loop_ @@ -9368,12 +9368,12 @@ HECmod1 change C3C C4C NC 108.743 1.50 HECmod1 change C3C CAC CBC 112.400 1.50 HECmod1 change C3C CAC HAC 108.177 1.50 HECmod1 change CBC CAC HAC 108.549 2.04 -HECmod1 change CAC CBC HBC 109.518 1.50 -HECmod1 change CAC CBC HBCA 109.518 1.50 -HECmod1 change HBC CBC HBCA 109.460 1.50 +HECmod1 change CAC CBC HBC1 109.518 1.50 +HECmod1 change CAC CBC HBC2 109.518 1.50 +HECmod1 change HBC1 CBC HBC2 109.460 1.50 HECmod1 add CAC CBC HBC3 109.518 1.50 -HECmod1 add HBC CBC HBC3 109.460 1.50 -HECmod1 add HBCA CBC HBC3 109.460 1.50 +HECmod1 add HBC1 CBC HBC3 109.460 1.50 +HECmod1 add HBC2 CBC HBC3 109.460 1.50 loop_ _chem_mod_tor.mod_id @@ -9386,7 +9386,7 @@ _chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HECmod1 delete C3C CAC CBC HBC . . . 2 +HECmod1 delete C3C CAC CBC HBC1 . . . 2 HECmod1 change C2C C3C CAC CBC sp2_sp3_9 150.000 20.0 6 loop_ @@ -9401,8 +9401,8 @@ HECmod1 delete plan-12 CBC 0.020 HECmod1 delete plan-12 HAC 0.020 HECmod1 delete plan-13 CAC 0.020 HECmod1 delete plan-13 CBC 0.020 -HECmod1 delete plan-13 HBC 0.020 -HECmod1 delete plan-13 HBCA 0.020 +HECmod1 delete plan-13 HBC1 0.020 +HECmod1 delete plan-13 HBC2 0.020 data_mod_HECmod2 loop_ @@ -9446,12 +9446,12 @@ HECmod2 change C3B C4B NB 108.743 1.50 HECmod2 change C3B CAB CBB 112.400 1.50 HECmod2 change C3B CAB HAB 108.177 1.50 HECmod2 change CBB CAB HAB 108.549 2.04 -HECmod2 change CAB CBB HBB 109.518 1.50 -HECmod2 change CAB CBB HBBA 109.518 1.50 -HECmod2 change HBB CBB HBBA 109.460 1.50 +HECmod2 change CAB CBB HBB1 109.518 1.50 +HECmod2 change CAB CBB HBB2 109.518 1.50 +HECmod2 change HBB1 CBB HBB2 109.460 1.50 HECmod2 add CAB CBB HBB3 109.518 1.50 -HECmod2 add HBB CBB HBB3 109.460 1.50 -HECmod2 add HBBA CBB HBB3 109.460 1.50 +HECmod2 add HBB1 CBB HBB3 109.460 1.50 +HECmod2 add HBB2 CBB HBB3 109.460 1.50 loop_ _chem_mod_tor.mod_id @@ -9464,7 +9464,7 @@ _chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HECmod2 delete C3B CAB CBB HBB . . . 2 +HECmod2 delete C3B CAB CBB HBB1 . . . 2 HECmod2 change C2B C3B CAB CBB sp2_sp3_9 150.000 20.0 6 loop_ @@ -9479,8 +9479,8 @@ HECmod2 delete plan-10 CBB 0.020 HECmod2 delete plan-10 HAB 0.020 HECmod2 delete plan-11 CAB 0.020 HECmod2 delete plan-11 CBB 0.020 -HECmod2 delete plan-11 HBB 0.020 -HECmod2 delete plan-11 HBBA 0.020 +HECmod2 delete plan-11 HBB1 0.020 +HECmod2 delete plan-11 HBB2 0.020 data_mod_02Jmod1 loop_ diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index 2331772a9..4da8d6b0a 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -38955,7 +38955,7 @@ _chem_link_tor.value_angle _chem_link_tor.value_angle_esd _chem_link_tor.period HEC-CYS1 sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 60.000 10.0 3 -HEC-CYS1 sp3_sp3_2 1 SG 2 CAC 2 CBC 2 HBC 60.000 10.0 3 +HEC-CYS1 sp3_sp3_2 1 SG 2 CAC 2 CBC 2 HBC1 60.000 10.0 3 HEC-CYS1 sp3_sp3_3 1 CA 1 CB 1 SG 2 CAC 180.000 10.0 3 loop_ @@ -39013,7 +39013,7 @@ _chem_link_tor.value_angle _chem_link_tor.value_angle_esd _chem_link_tor.period HEC-CYS2 sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 60.000 10.0 3 -HEC-CYS2 sp3_sp3_2 1 SG 2 CAB 2 CBB 2 HBB 60.000 10.0 3 +HEC-CYS2 sp3_sp3_2 1 SG 2 CAB 2 CBB 2 HBB1 60.000 10.0 3 HEC-CYS2 sp3_sp3_3 1 CA 1 CB 1 SG 2 CAB 180.000 10.0 3 loop_ @@ -45714,12 +45714,12 @@ HECmod1 change C3C C4C NC 108.743 1.50 HECmod1 change C3C CAC CBC 112.400 1.50 HECmod1 change C3C CAC HAC 108.177 1.50 HECmod1 change CBC CAC HAC 108.549 2.04 -HECmod1 change CAC CBC HBC 109.518 1.50 -HECmod1 change CAC CBC HBCA 109.518 1.50 -HECmod1 change HBC CBC HBCA 109.460 1.50 +HECmod1 change CAC CBC HBC1 109.518 1.50 +HECmod1 change CAC CBC HBC2 109.518 1.50 +HECmod1 change HBC1 CBC HBC2 109.460 1.50 HECmod1 add CAC CBC HBC3 109.518 1.50 -HECmod1 add HBC CBC HBC3 109.460 1.50 -HECmod1 add HBCA CBC HBC3 109.460 1.50 +HECmod1 add HBC1 CBC HBC3 109.460 1.50 +HECmod1 add HBC2 CBC HBC3 109.460 1.50 loop_ _chem_mod_tor.mod_id @@ -45732,7 +45732,7 @@ _chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HECmod1 delete C3C CAC CBC HBC . . . 2 +HECmod1 delete C3C CAC CBC HBC1 . . . 2 HECmod1 change C2C C3C CAC CBC sp2_sp3_9 150.000 20.0 6 loop_ @@ -45747,8 +45747,8 @@ HECmod1 delete plan-12 CBC 0.020 HECmod1 delete plan-12 HAC 0.020 HECmod1 delete plan-13 CAC 0.020 HECmod1 delete plan-13 CBC 0.020 -HECmod1 delete plan-13 HBC 0.020 -HECmod1 delete plan-13 HBCA 0.020 +HECmod1 delete plan-13 HBC1 0.020 +HECmod1 delete plan-13 HBC2 0.020 data_mod_HECmod2 loop_ @@ -45792,12 +45792,12 @@ HECmod2 change C3B C4B NB 108.743 1.50 HECmod2 change C3B CAB CBB 112.400 1.50 HECmod2 change C3B CAB HAB 108.177 1.50 HECmod2 change CBB CAB HAB 108.549 2.04 -HECmod2 change CAB CBB HBB 109.518 1.50 -HECmod2 change CAB CBB HBBA 109.518 1.50 -HECmod2 change HBB CBB HBBA 109.460 1.50 +HECmod2 change CAB CBB HBB1 109.518 1.50 +HECmod2 change CAB CBB HBB2 109.518 1.50 +HECmod2 change HBB1 CBB HBB2 109.460 1.50 HECmod2 add CAB CBB HBB3 109.518 1.50 -HECmod2 add HBB CBB HBB3 109.460 1.50 -HECmod2 add HBBA CBB HBB3 109.460 1.50 +HECmod2 add HBB1 CBB HBB3 109.460 1.50 +HECmod2 add HBB2 CBB HBB3 109.460 1.50 loop_ _chem_mod_tor.mod_id @@ -45810,7 +45810,7 @@ _chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HECmod2 delete C3B CAB CBB HBB . . . 2 +HECmod2 delete C3B CAB CBB HBB1 . . . 2 HECmod2 change C2B C3B CAB CBB sp2_sp3_9 150.000 20.0 6 loop_ @@ -45825,8 +45825,8 @@ HECmod2 delete plan-10 CBB 0.020 HECmod2 delete plan-10 HAB 0.020 HECmod2 delete plan-11 CAB 0.020 HECmod2 delete plan-11 CBB 0.020 -HECmod2 delete plan-11 HBB 0.020 -HECmod2 delete plan-11 HBBA 0.020 +HECmod2 delete plan-11 HBB1 0.020 +HECmod2 delete plan-11 HBB2 0.020 data_mod_02Jmod1 loop_ From 7372bc8168045ad97f461683c37eefca9e8ec959 Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Thu, 12 Dec 2024 19:39:46 +0900 Subject: [PATCH 3/3] HEC definition updated --- h/HEC.cif | 614 +++++++++++++++++++++--------------------- links_and_mods.cif | 64 +---- list/mon_lib_list.cif | 64 +---- 3 files changed, 325 insertions(+), 417 deletions(-) diff --git a/h/HEC.cif b/h/HEC.cif index 838d2d696..95ec1620f 100644 --- a/h/HEC.cif +++ b/h/HEC.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEC HEC "PROTOPORPHYRIN IX CONTAINING FE" NON-POLYMER 72 42 . +HEC HEC "HEME C" NON-POLYMER 74 42 . data_comp_HEC loop_ @@ -20,79 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEC FE FE FE FE 2.00 1.994 -20.643 36.713 -HEC CHA CHA C C1 0 2.715 -19.540 39.859 -HEC CHB CHB C C1 0 3.328 -17.787 35.427 -HEC CHC CHC C C1 0 1.715 -21.935 33.562 -HEC CHD CHD C C1 0 0.910 -23.604 38.022 -HEC C1A C1A C CR5 0 3.059 -18.659 38.831 -HEC C2A C2A C CR5 0 3.598 -17.393 38.965 -HEC C3A C3A C CR5 0 3.776 -16.899 37.706 -HEC C4A C4A C CR5 0 3.347 -17.862 36.823 -HEC CMA CMA C CH3 0 4.347 -15.544 37.371 -HEC CAA CAA C CH2 0 3.935 -16.693 40.258 -HEC CBA CBA C CH2 0 5.333 -17.002 40.786 -HEC CGA CGA C C 0 5.760 -16.155 41.982 -HEC O1A O1A O O 0 6.462 -15.145 41.764 -HEC O2A O2A O OC -1 5.386 -16.516 43.118 -HEC C1B C1B C CR5 0 2.989 -18.756 34.477 -HEC C2B C2B C CR5 0 3.087 -18.630 33.092 -HEC C3B C3B C CR5 0 2.648 -19.849 32.519 -HEC C4B C4B C CR5 0 2.260 -20.633 33.604 -HEC CMB CMB C CH3 0 3.634 -17.444 32.344 -HEC CAB CAB C C1 0 2.523 -20.260 31.090 -HEC CBB CBB C C2 0 2.497 -19.607 29.949 -HEC C1C C1C C CR5 0 1.348 -22.804 34.595 -HEC C2C C2C C CR5 0 0.835 -24.093 34.448 -HEC C3C C3C C CR5 0 0.615 -24.617 35.746 -HEC C4C C4C C CR5 0 0.978 -23.587 36.613 -HEC CMC CMC C CH3 0 0.615 -24.821 33.150 -HEC CAC CAC C C1 0 0.063 -25.934 36.183 -HEC CBC CBC C C2 0 -0.631 -26.879 35.587 -HEC C1D C1D C CR5 0 1.350 -22.672 38.968 -HEC C2D C2D C CR5 0 1.338 -22.794 40.338 -HEC C3D C3D C CR5 0 1.852 -21.646 40.860 -HEC C4D C4D C CR5 0 2.166 -20.824 39.794 -HEC CMD CMD C CH3 0 0.862 -23.967 41.158 -HEC CAD CAD C CH2 0 2.030 -21.332 42.324 -HEC CBD CBD C CH2 0 0.852 -20.591 42.952 -HEC CGD CGD C C 0 1.061 -20.186 44.408 -HEC O1D O1D O O 0 1.650 -19.108 44.637 -HEC O2D O2D O OC -1 0.633 -20.951 45.297 -HEC NA NA N NRD5 -1 2.896 -18.947 37.511 -HEC NB NB N NRD5 1 2.468 -19.966 34.807 -HEC NC NC N NRD5 -1 1.427 -22.473 35.910 -HEC ND ND N NRD5 1 1.854 -21.452 38.625 -HEC HHA HHA H H 0 2.878 -19.218 40.733 -HEC HHB HHB H H 0 3.539 -16.938 35.070 -HEC HHC HHC H H 0 1.549 -22.259 32.691 -HEC HHD HHD H H 0 0.456 -24.351 38.381 -HEC HMA1 HMA1 H H 0 4.710 -15.546 36.472 -HEC HMA2 HMA2 H H 0 5.061 -15.322 37.990 -HEC HMA3 HMA3 H H 0 3.648 -14.872 37.434 -HEC HAA2 HAA2 H H 0 3.279 -16.943 40.945 -HEC HAA1 HAA1 H H 0 3.850 -15.722 40.142 -HEC HBA2 HBA2 H H 0 5.984 -16.867 40.058 -HEC HBA1 HBA1 H H 0 5.372 -17.951 41.044 -HEC HMB1 HMB1 H H 0 4.022 -17.734 31.505 -HEC HMB2 HMB2 H H 0 4.324 -17.008 32.869 -HEC HMB3 HMB3 H H 0 2.918 -16.813 32.166 -HEC HAB HAB H H 0 2.487 -21.192 30.944 -HEC HBB1 HBB1 H H 0 2.453 -20.084 29.137 -HEC HBB2 HBB2 H H 0 2.487 -18.665 29.939 -HEC HMC1 HMC1 H H 0 0.688 -25.777 33.291 -HEC HMC2 HMC2 H H 0 1.285 -24.554 32.500 -HEC HMC3 HMC3 H H 0 -0.269 -24.613 32.805 -HEC HAC HAC H H 0 0.276 -26.181 37.069 -HEC HBC1 HBC1 H H 0 -0.840 -27.671 36.055 -HEC HBC2 HBC2 H H 0 -0.949 -26.755 34.709 -HEC HMD1 HMD1 H H 0 1.550 -24.224 41.793 -HEC HMD2 HMD2 H H 0 0.667 -24.725 40.588 -HEC HMD3 HMD3 H H 0 0.058 -23.717 41.643 -HEC HAD2 HAD2 H H 0 2.840 -20.788 42.444 -HEC HAD1 HAD1 H H 0 2.185 -22.160 42.828 -HEC HBD2 HBD2 H H 0 0.053 -21.164 42.898 -HEC HBD1 HBD1 H H 0 0.671 -19.780 42.423 +HEC FE FE FE FE 2.00 -0.636 0.011 0.178 +HEC CHA CHA C C1 0 2.705 0.563 -0.191 +HEC CHB CHB C C1 0 -1.246 3.264 -0.651 +HEC CHC CHC C C1 0 -3.983 -0.606 0.238 +HEC CHD CHD C C1 0 -0.013 -3.313 0.643 +HEC NA NA N NRD5 -1 0.536 1.644 -0.354 +HEC C1A C1A C CR5 0 1.894 1.679 -0.418 +HEC C2A C2A C CR5 0 2.308 2.957 -0.744 +HEC C3A C3A C CR5 0 1.186 3.724 -0.874 +HEC C4A C4A C CR5 0 0.106 2.908 -0.630 +HEC CMA CMA C CH3 0 1.153 5.194 -1.212 +HEC CAA CAA C CH2 0 3.737 3.412 -0.906 +HEC CBA CBA C CH2 0 4.414 3.848 0.391 +HEC CGA CGA C C 0 4.256 5.326 0.738 +HEC O1A O1A O O 0 5.052 6.137 0.220 +HEC O2A O2A O OC -1 3.339 5.649 1.522 +HEC NB NB N NRD5 0 -2.344 1.145 -0.176 +HEC C1B C1B C CR5 0 -2.390 2.485 -0.453 +HEC C2B C2B C CR5 0 -3.695 2.917 -0.499 +HEC C3B C3B C CR5 0 -4.521 1.785 -0.231 +HEC C4B C4B C CR5 0 -3.632 0.716 -0.043 +HEC CMB CMB C CH3 0 -4.205 4.311 -0.764 +HEC CAB CAB C CH1 -1 -5.944 1.794 -0.181 +HEC CBB CBB C CH3 0 -6.457 1.964 1.230 +HEC NC NC N NRD5 -1 -1.812 -1.692 0.391 +HEC C1C C1C C CR5 0 -3.180 -1.736 0.415 +HEC C2C C2C C CR5 0 -3.614 -3.025 0.618 +HEC C3C C3C C CR5 0 -2.443 -3.843 0.743 +HEC C4C C4C C CR5 0 -1.365 -2.963 0.597 +HEC CMC CMC C CH3 0 -5.039 -3.509 0.709 +HEC CAC CAC C CH1 -1 -2.369 -5.248 0.970 +HEC CBC CBC C CH3 0 -2.389 -6.034 -0.319 +HEC ND ND N NRD5 0 1.066 -1.186 0.196 +HEC C1D C1D C CR5 0 1.125 -2.521 0.464 +HEC C2D C2D C CR5 0 2.438 -2.923 0.528 +HEC C3D C3D C CR5 0 3.211 -1.822 0.301 +HEC C4D C4D C CR5 0 2.353 -0.759 0.089 +HEC CMD CMD C CH3 0 2.947 -4.314 0.810 +HEC CAD CAD C CH2 0 4.718 -1.775 0.271 +HEC CBD CBD C CH2 0 5.319 -1.958 -1.119 +HEC CGD CGD C C 0 6.842 -1.867 -1.168 +HEC O1D O1D O O 0 7.354 -0.784 -1.521 +HEC O2D O2D O OC -1 7.499 -2.881 -0.852 +HEC HHA HHA H H 0 3.635 0.731 -0.226 +HEC HHB HHB H H 0 -1.412 4.181 -0.802 +HEC HHC HHC H H 0 -4.913 -0.752 0.339 +HEC HHD HHD H H 0 0.158 -4.224 0.834 +HEC HMA1 HMA1 H H 0 0.311 5.421 -1.635 +HEC HMA2 HMA2 H H 0 1.871 5.414 -1.827 +HEC HMA3 HMA3 H H 0 1.255 5.717 -0.400 +HEC HAA1 HAA1 H H 0 3.782 4.153 -1.549 +HEC HAA2 HAA2 H H 0 4.266 2.686 -1.303 +HEC HBA1 HBA1 H H 0 5.376 3.645 0.328 +HEC HBA2 HBA2 H H 0 4.050 3.313 1.134 +HEC HMB1 HMB1 H H 0 -5.042 4.275 -1.254 +HEC HMB2 HMB2 H H 0 -3.561 4.806 -1.294 +HEC HMB3 HMB3 H H 0 -4.346 4.770 0.080 +HEC HAB HAB H H 0 -6.300 1.007 -0.566 +HEC HBB1 HBB1 H H 0 -7.428 1.953 1.202 +HEC HBB2 HBB2 H H 0 -6.133 2.815 1.569 +HEC HBB3 HBB3 H H 0 -6.120 1.229 1.767 +HEC HMC1 HMC1 H H 0 -5.098 -4.434 0.423 +HEC HMC2 HMC2 H H 0 -5.609 -2.971 0.136 +HEC HMC3 HMC3 H H 0 -5.349 -3.437 1.627 +HEC HAC HAC H H 0 -3.040 -5.552 1.562 +HEC HBC1 HBC1 H H 0 -2.345 -6.978 -0.098 +HEC HBC2 HBC2 H H 0 -1.619 -5.768 -0.848 +HEC HBC3 HBC3 H H 0 -3.215 -5.828 -0.786 +HEC HMD1 HMD1 H H 0 3.793 -4.460 0.359 +HEC HMD2 HMD2 H H 0 2.311 -4.973 0.490 +HEC HMD3 HMD3 H H 0 3.070 -4.427 1.767 +HEC HAD1 HAD1 H H 0 5.084 -2.466 0.865 +HEC HAD2 HAD2 H H 0 5.025 -0.915 0.634 +HEC HBD1 HBD1 H H 0 4.945 -1.271 -1.719 +HEC HBD2 HBD2 H H 0 5.046 -2.837 -1.469 loop_ _chem_comp_tree.comp_id @@ -192,6 +194,7 @@ HEC CHA C(C[5a]C[5a]N[5a])2(H) HEC CHB C(C[5a]C[5a]N[5a])2(H) HEC CHC C(C[5a]C[5a]N[5a])2(H) HEC CHD C(C[5a]C[5a]N[5a])2(H) +HEC NA N[5a](C[5a]C[5a]C)2{2|C<4>} HEC C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} HEC C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} HEC C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} @@ -202,20 +205,23 @@ HEC CBA C(CC[5a]HH)(COO)(H)2 HEC CGA C(CCHH)(O)2 HEC O1A O(CCO) HEC O2A O(CCO) +HEC NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} HEC C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} HEC C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} HEC C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} HEC C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} HEC CMB C(C[5a]C[5a]2)(H)3 -HEC CAB C(C[5a]C[5a]2)(CHH)(H) -HEC CBB C(CC[5a]H)(H)2 +HEC CAB C(C[5a]C[5a]2)(CH3)(H) +HEC CBB C(CC[5a]H)(H)3 +HEC NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} HEC C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} HEC C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} HEC C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} HEC C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} HEC CMC C(C[5a]C[5a]2)(H)3 -HEC CAC C(C[5a]C[5a]2)(CHH)(H) -HEC CBC C(CC[5a]H)(H)2 +HEC CAC C(C[5a]C[5a]2)(CH3)(H) +HEC CBC C(CC[5a]H)(H)3 +HEC ND N[5a](C[5a]C[5a]C)2{2|C<4>} HEC C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} HEC C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} HEC C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} @@ -226,10 +232,6 @@ HEC CBD C(CC[5a]HH)(COO)(H)2 HEC CGD C(CCHH)(O)2 HEC O1D O(CCO) HEC O2D O(CCO) -HEC NA N[5a](C[5a]C[5a]C)2{2|C<4>} -HEC NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} -HEC NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} -HEC ND N[5a](C[5a]C[5a]C)2{2|C<4>} HEC HHA H(CC[5a]2) HEC HHB H(CC[5a]2) HEC HHC H(CC[5a]2) @@ -237,29 +239,31 @@ HEC HHD H(CC[5a]2) HEC HMA1 H(CC[5a]HH) HEC HMA2 H(CC[5a]HH) HEC HMA3 H(CC[5a]HH) -HEC HAA2 H(CC[5a]CH) HEC HAA1 H(CC[5a]CH) -HEC HBA2 H(CCCH) +HEC HAA2 H(CC[5a]CH) HEC HBA1 H(CCCH) +HEC HBA2 H(CCCH) HEC HMB1 H(CC[5a]HH) HEC HMB2 H(CC[5a]HH) HEC HMB3 H(CC[5a]HH) HEC HAB H(CC[5a]C) -HEC HBB1 H(CCH) -HEC HBB2 H(CCH) +HEC HBB1 H(CCHH) +HEC HBB2 H(CCHH) +HEC HBB3 H(CCHH) HEC HMC1 H(CC[5a]HH) HEC HMC2 H(CC[5a]HH) HEC HMC3 H(CC[5a]HH) HEC HAC H(CC[5a]C) -HEC HBC1 H(CCH) -HEC HBC2 H(CCH) +HEC HBC1 H(CCHH) +HEC HBC2 H(CCHH) +HEC HBC3 H(CCHH) HEC HMD1 H(CC[5a]HH) HEC HMD2 H(CC[5a]HH) HEC HMD3 H(CC[5a]HH) -HEC HAD2 H(CC[5a]CH) HEC HAD1 H(CC[5a]CH) -HEC HBD2 H(CCCH) +HEC HAD2 H(CC[5a]CH) HEC HBD1 H(CCCH) +HEC HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id @@ -279,44 +283,44 @@ HEC CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HEC CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HEC CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 HEC CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 -HEC CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HEC CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 HEC CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 -HEC CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEC CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 HEC CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HEC NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HEC NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 HEC C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 -HEC C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 HEC C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 HEC C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 HEC C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 HEC C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 -HEC C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 HEC CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 HEC CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 HEC CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 HEC CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 -HEC C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 -HEC C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 -HEC C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 -HEC C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 -HEC C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 -HEC C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 -HEC C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 -HEC CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 -HEC C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 -HEC C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 -HEC C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 -HEC C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 -HEC C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 -HEC C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 -HEC C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 -HEC CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEC NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HEC NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HEC C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +HEC C2B C3B DOUBLE y 1.436 0.0200 1.436 0.0200 +HEC C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HEC C3B C4B SINGLE y 1.393 0.0200 1.393 0.0200 +HEC C3B CAB SINGLE n 1.407 0.0200 1.407 0.0200 +HEC CAB CBB SINGLE n 1.506 0.0200 1.506 0.0200 +HEC NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HEC NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +HEC C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +HEC C2C C3C SINGLE y 1.436 0.0200 1.436 0.0200 +HEC C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +HEC C3C C4C DOUBLE y 1.393 0.0200 1.393 0.0200 +HEC C3C CAC SINGLE n 1.407 0.0200 1.407 0.0200 +HEC CAC CBC SINGLE n 1.506 0.0200 1.506 0.0200 +HEC ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HEC ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 HEC C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 -HEC C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 HEC C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 HEC C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 HEC C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 HEC C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 -HEC C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 HEC CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 HEC CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 HEC CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 @@ -328,29 +332,31 @@ HEC CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 HEC CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 HEC CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 HEC CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 HEC CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 -HEC CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 HEC CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 HEC CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 HEC CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 HEC CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 -HEC CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 -HEC CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CAB HAB SINGLE n 1.092 0.0100 0.945 0.0129 +HEC CBB HBB1 SINGLE n 1.092 0.0100 0.971 0.0160 +HEC CBB HBB2 SINGLE n 1.092 0.0100 0.971 0.0160 +HEC CBB HBB3 SINGLE n 1.092 0.0100 0.971 0.0160 HEC CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 HEC CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 HEC CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 -HEC CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 -HEC CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CAC HAC SINGLE n 1.092 0.0100 0.945 0.0129 +HEC CBC HBC1 SINGLE n 1.092 0.0100 0.971 0.0160 +HEC CBC HBC2 SINGLE n 1.092 0.0100 0.971 0.0160 +HEC CBC HBC3 SINGLE n 1.092 0.0100 0.971 0.0160 HEC CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 HEC CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 HEC CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 HEC CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 -HEC CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 HEC CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -379,18 +385,19 @@ HEC C1C CHC HHC 117.882 3.00 HEC C4C CHD C1D 124.237 3.00 HEC C4C CHD HHD 117.882 3.00 HEC C1D CHD HHD 117.882 3.00 -HEC CHA C1A C2A 128.506 3.00 +HEC C1A NA C4A 105.249 3.00 HEC CHA C1A NA 122.751 3.00 -HEC C2A C1A NA 108.743 1.50 +HEC CHA C1A C2A 128.506 3.00 +HEC NA C1A C2A 108.743 1.50 HEC C1A C2A C3A 108.632 3.00 HEC C1A C2A CAA 125.377 3.00 HEC C3A C2A CAA 125.990 1.50 HEC C2A C3A C4A 108.632 3.00 HEC C2A C3A CMA 124.744 3.00 HEC C4A C3A CMA 126.624 1.50 -HEC CHB C4A C3A 128.506 3.00 HEC CHB C4A NA 122.751 3.00 -HEC C3A C4A NA 108.743 1.50 +HEC CHB C4A C3A 128.506 3.00 +HEC NA C4A C3A 108.743 1.50 HEC C3A CMA HMA1 109.572 1.50 HEC C3A CMA HMA2 109.572 1.50 HEC C3A CMA HMA3 109.572 1.50 @@ -398,80 +405,89 @@ HEC HMA1 CMA HMA2 109.322 1.87 HEC HMA1 CMA HMA3 109.322 1.87 HEC HMA2 CMA HMA3 109.322 1.87 HEC C2A CAA CBA 113.932 3.00 -HEC C2A CAA HAA2 109.001 1.50 HEC C2A CAA HAA1 109.001 1.50 -HEC CBA CAA HAA2 108.631 1.50 +HEC C2A CAA HAA2 109.001 1.50 HEC CBA CAA HAA1 108.631 1.50 -HEC HAA2 CAA HAA1 107.419 2.31 +HEC CBA CAA HAA2 108.631 1.50 +HEC HAA1 CAA HAA2 107.419 2.31 HEC CAA CBA CGA 114.716 3.00 -HEC CAA CBA HBA2 108.790 1.50 HEC CAA CBA HBA1 108.790 1.50 -HEC CGA CBA HBA2 108.586 1.50 +HEC CAA CBA HBA2 108.790 1.50 HEC CGA CBA HBA1 108.586 1.50 -HEC HBA2 CBA HBA1 107.505 1.50 +HEC CGA CBA HBA2 108.586 1.50 +HEC HBA1 CBA HBA2 107.505 1.50 HEC CBA CGA O1A 117.968 3.00 HEC CBA CGA O2A 117.968 3.00 HEC O1A CGA O2A 124.063 1.82 -HEC CHB C1B C2B 128.232 3.00 +HEC C1B NB C4B 105.796 3.00 HEC CHB C1B NB 122.477 3.00 -HEC C2B C1B NB 109.291 1.50 +HEC CHB C1B C2B 128.232 3.00 +HEC NB C1B C2B 109.291 1.50 HEC C1B C2B C3B 108.186 3.00 HEC C1B C2B CMB 126.778 1.50 HEC C3B C2B CMB 125.036 3.00 HEC C2B C3B C4B 107.432 3.00 -HEC C2B C3B CAB 125.770 3.00 -HEC C4B C3B CAB 126.798 3.00 -HEC CHC C4B C3B 128.949 3.00 +HEC C2B C3B CAB 126.284 3.00 +HEC C4B C3B CAB 126.284 3.00 HEC CHC C4B NB 121.757 3.00 -HEC C3B C4B NB 109.294 2.29 +HEC CHC C4B C3B 128.949 3.00 +HEC NB C4B C3B 109.294 2.29 HEC C2B CMB HMB1 109.572 1.50 HEC C2B CMB HMB2 109.572 1.50 HEC C2B CMB HMB3 109.572 1.50 HEC HMB1 CMB HMB2 109.322 1.87 HEC HMB1 CMB HMB3 109.322 1.87 HEC HMB2 CMB HMB3 109.322 1.87 -HEC C3B CAB CBB 127.109 3.00 -HEC C3B CAB HAB 116.019 1.61 -HEC CBB CAB HAB 116.872 2.59 -HEC CAB CBB HBB1 119.970 1.50 -HEC CAB CBB HBB2 119.970 1.50 -HEC HBB1 CBB HBB2 120.061 1.50 -HEC CHC C1C C2C 128.232 3.00 +HEC C3B CAB CBB 109.471 3.00 +HEC C3B CAB HAB 109.471 3.00 +HEC CBB CAB HAB 109.471 3.00 +HEC CAB CBB HBB1 109.211 1.50 +HEC CAB CBB HBB2 109.211 1.50 +HEC CAB CBB HBB3 109.211 1.50 +HEC HBB1 CBB HBB2 111.860 1.50 +HEC HBB1 CBB HBB3 111.860 1.50 +HEC HBB2 CBB HBB3 111.860 1.50 +HEC C1C NC C4C 105.796 3.00 HEC CHC C1C NC 122.477 3.00 -HEC C2C C1C NC 109.291 1.50 +HEC CHC C1C C2C 128.232 3.00 +HEC NC C1C C2C 109.291 1.50 HEC C1C C2C C3C 108.186 3.00 HEC C1C C2C CMC 126.778 1.50 HEC C3C C2C CMC 125.036 3.00 HEC C2C C3C C4C 107.432 3.00 -HEC C2C C3C CAC 125.770 3.00 -HEC C4C C3C CAC 126.798 3.00 -HEC CHD C4C C3C 128.949 3.00 +HEC C2C C3C CAC 126.284 3.00 +HEC C4C C3C CAC 126.284 3.00 HEC CHD C4C NC 121.757 3.00 -HEC C3C C4C NC 109.294 2.29 +HEC CHD C4C C3C 128.949 3.00 +HEC NC C4C C3C 109.294 2.29 HEC C2C CMC HMC1 109.572 1.50 HEC C2C CMC HMC2 109.572 1.50 HEC C2C CMC HMC3 109.572 1.50 HEC HMC1 CMC HMC2 109.322 1.87 HEC HMC1 CMC HMC3 109.322 1.87 HEC HMC2 CMC HMC3 109.322 1.87 -HEC C3C CAC CBC 127.109 3.00 -HEC C3C CAC HAC 116.019 1.61 -HEC CBC CAC HAC 116.872 2.59 -HEC CAC CBC HBC1 119.970 1.50 -HEC CAC CBC HBC2 119.970 1.50 -HEC HBC1 CBC HBC2 120.061 1.50 -HEC CHD C1D C2D 128.506 3.00 +HEC C3C CAC CBC 109.471 3.00 +HEC C3C CAC HAC 109.471 3.00 +HEC CBC CAC HAC 109.471 3.00 +HEC CAC CBC HBC1 109.211 1.50 +HEC CAC CBC HBC2 109.211 1.50 +HEC CAC CBC HBC3 109.211 1.50 +HEC HBC1 CBC HBC2 111.860 1.50 +HEC HBC1 CBC HBC3 111.860 1.50 +HEC HBC2 CBC HBC3 111.860 1.50 +HEC C1D ND C4D 105.249 3.00 HEC CHD C1D ND 122.751 3.00 -HEC C2D C1D ND 108.743 1.50 +HEC CHD C1D C2D 128.506 3.00 +HEC ND C1D C2D 108.743 1.50 HEC C1D C2D C3D 108.632 3.00 HEC C1D C2D CMD 126.624 1.50 HEC C3D C2D CMD 124.744 3.00 HEC C2D C3D C4D 108.632 3.00 HEC C2D C3D CAD 125.990 1.50 HEC C4D C3D CAD 125.377 3.00 -HEC CHA C4D C3D 128.506 3.00 HEC CHA C4D ND 122.751 3.00 -HEC C3D C4D ND 108.743 1.50 +HEC CHA C4D C3D 128.506 3.00 +HEC ND C4D C3D 108.743 1.50 HEC C2D CMD HMD1 109.572 1.50 HEC C2D CMD HMD2 109.572 1.50 HEC C2D CMD HMD3 109.572 1.50 @@ -479,24 +495,20 @@ HEC HMD1 CMD HMD2 109.322 1.87 HEC HMD1 CMD HMD3 109.322 1.87 HEC HMD2 CMD HMD3 109.322 1.87 HEC C3D CAD CBD 113.932 3.00 -HEC C3D CAD HAD2 109.001 1.50 HEC C3D CAD HAD1 109.001 1.50 -HEC CBD CAD HAD2 108.631 1.50 +HEC C3D CAD HAD2 109.001 1.50 HEC CBD CAD HAD1 108.631 1.50 -HEC HAD2 CAD HAD1 107.419 2.31 +HEC CBD CAD HAD2 108.631 1.50 +HEC HAD1 CAD HAD2 107.419 2.31 HEC CAD CBD CGD 114.716 3.00 -HEC CAD CBD HBD2 108.790 1.50 HEC CAD CBD HBD1 108.790 1.50 -HEC CGD CBD HBD2 108.586 1.50 +HEC CAD CBD HBD2 108.790 1.50 HEC CGD CBD HBD1 108.586 1.50 -HEC HBD2 CBD HBD1 107.505 1.50 +HEC CGD CBD HBD2 108.586 1.50 +HEC HBD1 CBD HBD2 107.505 1.50 HEC CBD CGD O1D 117.968 3.00 HEC CBD CGD O2D 117.968 3.00 HEC O1D CGD O2D 124.063 1.82 -HEC C1A NA C4A 105.249 3.00 -HEC C1B NB C4B 105.796 3.00 -HEC C1C NC C4C 105.796 3.00 -HEC C1D ND C4D 105.249 3.00 HEC NA FE NB 87.8 5.52 HEC NA FE NC 157.26 7.8 HEC NA FE ND 87.8 5.52 @@ -514,180 +526,164 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEC sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 -HEC sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +HEC sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HEC sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HEC sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 HEC sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 -HEC const_0 CHB C1B C2B CMB 0.000 0.0 1 -HEC const_1 CHB C1B NB C4B 180.000 0.0 1 -HEC const_2 CMB C2B C3B CAB 0.000 0.0 1 +HEC const_0 CHB C1B NB C4B 180.000 0.0 1 +HEC const_1 CHC C4B NB C1B 180.000 0.0 1 +HEC const_2 CHB C1B C2B CMB 0.000 0.0 1 +HEC const_3 CMB C2B C3B CAB 0.000 0.0 1 HEC sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 -HEC const_3 CAB C3B C4B CHC 0.000 0.0 1 -HEC sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 -HEC const_4 CHC C4B NB C1B 180.000 0.0 1 -HEC sp2_sp2_4 C3B CAB CBB HBB1 180.000 5.0 2 -HEC sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 -HEC sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 -HEC const_5 CHC C1C C2C CMC 0.000 0.0 1 -HEC const_6 CHC C1C NC C4C 180.000 0.0 1 -HEC const_7 CMC C2C C3C CAC 0.000 0.0 1 -HEC sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 -HEC const_8 CAC C3C C4C CHD 0.000 0.0 1 -HEC sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 -HEC const_9 CHD C4C NC C1C 180.000 0.0 1 -HEC sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 -HEC const_10 CHD C1D C2D CMD 0.000 0.0 1 -HEC const_11 CHD C1D ND C4D 180.000 0.0 1 -HEC const_12 CMD C2D C3D CAD 0.000 0.0 1 -HEC sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 -HEC sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 -HEC sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 -HEC const_13 CAD C3D C4D CHA 0.000 0.0 1 -HEC sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 -HEC const_14 CHA C4D ND C1D 180.000 0.0 1 -HEC sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 -HEC sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 -HEC sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 -HEC sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 +HEC const_4 CAB C3B C4B CHC 0.000 0.0 1 +HEC sp2_sp3_3 C2B C3B CAB CBB -90.000 20.0 6 +HEC sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +HEC sp2_sp2_4 NA C4A CHB C1B 0.000 5.0 2 +HEC sp3_sp3_2 C3B CAB CBB HBB1 180.000 10.0 3 +HEC const_5 CHC C1C NC C4C 180.000 0.0 1 +HEC const_6 CHD C4C NC C1C 180.000 0.0 1 +HEC const_7 CHC C1C C2C CMC 0.000 0.0 1 +HEC const_8 CMC C2C C3C CAC 0.000 0.0 1 +HEC sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HEC const_9 CAC C3C C4C CHD 0.000 0.0 1 +HEC sp2_sp3_5 C2C C3C CAC CBC -90.000 20.0 6 +HEC sp3_sp3_3 C3C CAC CBC HBC1 180.000 10.0 3 +HEC sp2_sp2_5 NB C4B CHC C1C 0.000 5.0 2 +HEC sp2_sp2_6 NC C1C CHC C4B 0.000 5.0 2 +HEC const_10 CHD C1D ND C4D 180.000 0.0 1 +HEC const_11 CHA C4D ND C1D 180.000 0.0 1 +HEC const_12 CHD C1D C2D CMD 0.000 0.0 1 +HEC const_13 CMD C2D C3D CAD 0.000 0.0 1 +HEC sp2_sp3_6 C1D C2D CMD HMD1 150.000 20.0 6 +HEC const_14 CAD C3D C4D CHA 0.000 0.0 1 +HEC sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +HEC sp3_sp3_4 C3D CAD CBD CGD 180.000 10.0 3 +HEC sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +HEC sp2_sp2_7 NC C4C CHD C1D 0.000 5.0 2 +HEC sp2_sp2_8 ND C1D CHD C4C 0.000 5.0 2 HEC const_15 CHA C1A NA C4A 180.000 0.0 1 -HEC const_16 CHA C1A C2A CAA 0.000 0.0 1 -HEC const_17 CAA C2A C3A CMA 0.000 0.0 1 -HEC sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 -HEC const_18 CMA C3A C4A CHB 0.000 0.0 1 -HEC sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 -HEC const_19 CHB C4A NA C1A 180.000 0.0 1 -HEC sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +HEC const_16 CHB C4A NA C1A 180.000 0.0 1 +HEC const_17 CHA C1A C2A CAA 0.000 0.0 1 +HEC sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6 +HEC const_18 CAA C2A C3A CMA 0.000 0.0 1 +HEC const_19 CMA C3A C4A CHB 0.000 0.0 1 +HEC sp2_sp3_10 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEC plan-15 FE 0.060 -HEC plan-15 NA 0.060 -HEC plan-15 C1A 0.060 -HEC plan-15 C4A 0.060 -HEC plan-16 FE 0.060 -HEC plan-16 NB 0.060 -HEC plan-16 C1B 0.060 -HEC plan-16 C4B 0.060 -HEC plan-17 FE 0.060 -HEC plan-17 NC 0.060 -HEC plan-17 C1C 0.060 -HEC plan-17 C4C 0.060 -HEC plan-18 FE 0.060 -HEC plan-18 ND 0.060 -HEC plan-18 C1D 0.060 -HEC plan-18 C4D 0.060 -HEC plan-1 C1B 0.020 -HEC plan-1 C2B 0.020 -HEC plan-1 C3B 0.020 -HEC plan-1 C4B 0.020 -HEC plan-1 CAB 0.020 -HEC plan-1 CHB 0.020 -HEC plan-1 CHC 0.020 -HEC plan-1 CMB 0.020 -HEC plan-1 NB 0.020 -HEC plan-2 C1C 0.020 -HEC plan-2 C2C 0.020 -HEC plan-2 C3C 0.020 -HEC plan-2 C4C 0.020 -HEC plan-2 CAC 0.020 -HEC plan-2 CHC 0.020 -HEC plan-2 CHD 0.020 -HEC plan-2 CMC 0.020 -HEC plan-2 NC 0.020 -HEC plan-3 C1D 0.020 -HEC plan-3 C2D 0.020 -HEC plan-3 C3D 0.020 -HEC plan-3 C4D 0.020 -HEC plan-3 CAD 0.020 -HEC plan-3 CHA 0.020 -HEC plan-3 CHD 0.020 -HEC plan-3 CMD 0.020 -HEC plan-3 ND 0.020 -HEC plan-4 C1A 0.020 -HEC plan-4 C2A 0.020 -HEC plan-4 C3A 0.020 -HEC plan-4 C4A 0.020 -HEC plan-4 CAA 0.020 -HEC plan-4 CHA 0.020 -HEC plan-4 CHB 0.020 -HEC plan-4 CMA 0.020 -HEC plan-4 NA 0.020 -HEC plan-5 C1A 0.020 -HEC plan-5 C4D 0.020 -HEC plan-5 CHA 0.020 -HEC plan-5 HHA 0.020 -HEC plan-6 C1B 0.020 -HEC plan-6 C4A 0.020 -HEC plan-6 CHB 0.020 -HEC plan-6 HHB 0.020 -HEC plan-7 C1C 0.020 -HEC plan-7 C4B 0.020 -HEC plan-7 CHC 0.020 -HEC plan-7 HHC 0.020 -HEC plan-8 C1D 0.020 -HEC plan-8 C4C 0.020 -HEC plan-8 CHD 0.020 -HEC plan-8 HHD 0.020 -HEC plan-9 CBA 0.020 -HEC plan-9 CGA 0.020 -HEC plan-9 O1A 0.020 -HEC plan-9 O2A 0.020 -HEC plan-10 C3B 0.020 -HEC plan-10 CAB 0.020 -HEC plan-10 CBB 0.020 -HEC plan-10 HAB 0.020 -HEC plan-11 CAB 0.020 -HEC plan-11 CBB 0.020 -HEC plan-11 HBB1 0.020 -HEC plan-11 HBB2 0.020 -HEC plan-12 C3C 0.020 -HEC plan-12 CAC 0.020 -HEC plan-12 CBC 0.020 -HEC plan-12 HAC 0.020 -HEC plan-13 CAC 0.020 -HEC plan-13 CBC 0.020 -HEC plan-13 HBC1 0.020 -HEC plan-13 HBC2 0.020 -HEC plan-14 CBD 0.020 -HEC plan-14 CGD 0.020 -HEC plan-14 O1D 0.020 -HEC plan-14 O2D 0.020 +HEC plan-11 FE 0.060 +HEC plan-11 NA 0.060 +HEC plan-11 C1A 0.060 +HEC plan-11 C4A 0.060 +HEC plan-12 FE 0.060 +HEC plan-12 NB 0.060 +HEC plan-12 C1B 0.060 +HEC plan-12 C4B 0.060 +HEC plan-13 FE 0.060 +HEC plan-13 NC 0.060 +HEC plan-13 C1C 0.060 +HEC plan-13 C4C 0.060 +HEC plan-14 FE 0.060 +HEC plan-14 ND 0.060 +HEC plan-14 C1D 0.060 +HEC plan-14 C4D 0.060 +HEC plan-1 C1B 0.020 +HEC plan-1 C2B 0.020 +HEC plan-1 C3B 0.020 +HEC plan-1 C4B 0.020 +HEC plan-1 CAB 0.020 +HEC plan-1 CHB 0.020 +HEC plan-1 CHC 0.020 +HEC plan-1 CMB 0.020 +HEC plan-1 NB 0.020 +HEC plan-2 C1C 0.020 +HEC plan-2 C2C 0.020 +HEC plan-2 C3C 0.020 +HEC plan-2 C4C 0.020 +HEC plan-2 CAC 0.020 +HEC plan-2 CHC 0.020 +HEC plan-2 CHD 0.020 +HEC plan-2 CMC 0.020 +HEC plan-2 NC 0.020 +HEC plan-3 C1D 0.020 +HEC plan-3 C2D 0.020 +HEC plan-3 C3D 0.020 +HEC plan-3 C4D 0.020 +HEC plan-3 CAD 0.020 +HEC plan-3 CHA 0.020 +HEC plan-3 CHD 0.020 +HEC plan-3 CMD 0.020 +HEC plan-3 ND 0.020 +HEC plan-4 C1A 0.020 +HEC plan-4 C2A 0.020 +HEC plan-4 C3A 0.020 +HEC plan-4 C4A 0.020 +HEC plan-4 CAA 0.020 +HEC plan-4 CHA 0.020 +HEC plan-4 CHB 0.020 +HEC plan-4 CMA 0.020 +HEC plan-4 NA 0.020 +HEC plan-5 C1A 0.020 +HEC plan-5 C4D 0.020 +HEC plan-5 CHA 0.020 +HEC plan-5 HHA 0.020 +HEC plan-6 C1B 0.020 +HEC plan-6 C4A 0.020 +HEC plan-6 CHB 0.020 +HEC plan-6 HHB 0.020 +HEC plan-7 C1C 0.020 +HEC plan-7 C4B 0.020 +HEC plan-7 CHC 0.020 +HEC plan-7 HHC 0.020 +HEC plan-8 C1D 0.020 +HEC plan-8 C4C 0.020 +HEC plan-8 CHD 0.020 +HEC plan-8 HHD 0.020 +HEC plan-9 CBA 0.020 +HEC plan-9 CGA 0.020 +HEC plan-9 O1A 0.020 +HEC plan-9 O2A 0.020 +HEC plan-10 CBD 0.020 +HEC plan-10 CGD 0.020 +HEC plan-10 O1D 0.020 +HEC plan-10 O2D 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring +HEC ring-1 NB YES HEC ring-1 C1B YES HEC ring-1 C2B YES HEC ring-1 C3B YES HEC ring-1 C4B YES -HEC ring-1 NB YES +HEC ring-2 NC YES HEC ring-2 C1C YES HEC ring-2 C2C YES HEC ring-2 C3C YES HEC ring-2 C4C YES -HEC ring-2 NC YES +HEC ring-3 ND YES HEC ring-3 C1D YES HEC ring-3 C2D YES HEC ring-3 C3D YES HEC ring-3 C4D YES -HEC ring-3 ND YES +HEC ring-4 NA YES HEC ring-4 C1A YES HEC ring-4 C2A YES HEC ring-4 C3A YES HEC ring-4 C4A YES -HEC ring-4 NA YES loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HEC acedrg 311 'dictionary generator' +HEC acedrg 314 'dictionary generator' HEC 'acedrg_database' 12 'data source' -HEC rdkit 2019.09.1 'Chemoinformatics tool' -HEC servalcat 0.4.93 'optimization tool' -HEC metalCoord 0.1.63 'metal coordination analysis' +HEC rdkit 2023.03.3 'Chemoinformatics tool' +HEC servalcat 0.4.99 'optimization tool' +HEC metalCoord 0.1.77 'metal coordination analysis' diff --git a/links_and_mods.cif b/links_and_mods.cif index f81c30722..976a30e6b 100644 --- a/links_and_mods.cif +++ b/links_and_mods.cif @@ -9336,8 +9336,6 @@ _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HECmod1 change CAC . C CH1 0 -HECmod1 change CBC . C CH3 0 -HECmod1 add . HBC3 H H 0 loop_ _chem_mod_bond.mod_id @@ -9350,11 +9348,9 @@ _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd HECmod1 change C2C C3C single 1.375 0.0200 1.375 0.0200 -HECmod1 change C3C C4C double 1.381 0.0200 1.381 0.0200 HECmod1 change C3C CAC single 1.503 0.0100 1.503 0.0100 HECmod1 change CAC CBC single 1.513 0.0121 1.513 0.0121 HECmod1 change CAC HAC single 0.990 0.0200 1.092 0.0100 -HECmod1 add CBC HBC3 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -9364,16 +9360,13 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HECmod1 change C3C C4C NC 108.743 1.50 +HECmod1 change NC C4C C3C 108.743 1.50 HECmod1 change C3C CAC CBC 112.400 1.50 HECmod1 change C3C CAC HAC 108.177 1.50 HECmod1 change CBC CAC HAC 108.549 2.04 -HECmod1 change CAC CBC HBC1 109.518 1.50 -HECmod1 change CAC CBC HBC2 109.518 1.50 HECmod1 change HBC1 CBC HBC2 109.460 1.50 -HECmod1 add CAC CBC HBC3 109.518 1.50 -HECmod1 add HBC1 CBC HBC3 109.460 1.50 -HECmod1 add HBC2 CBC HBC3 109.460 1.50 +HECmod1 change HBC1 CBC HBC3 109.460 1.50 +HECmod1 change HBC2 CBC HBC3 109.460 1.50 loop_ _chem_mod_tor.mod_id @@ -9386,23 +9379,8 @@ _chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HECmod1 delete C3C CAC CBC HBC1 . . . 2 -HECmod1 change C2C C3C CAC CBC sp2_sp3_9 150.000 20.0 6 - -loop_ -_chem_mod_plane_atom.mod_id -_chem_mod_plane_atom.function -_chem_mod_plane_atom.plane_id -_chem_mod_plane_atom.atom_id -_chem_mod_plane_atom.new_dist_esd -HECmod1 delete plan-12 C3C 0.020 -HECmod1 delete plan-12 CAC 0.020 -HECmod1 delete plan-12 CBC 0.020 -HECmod1 delete plan-12 HAC 0.020 -HECmod1 delete plan-13 CAC 0.020 -HECmod1 delete plan-13 CBC 0.020 -HECmod1 delete plan-13 HBC1 0.020 -HECmod1 delete plan-13 HBC2 0.020 +HECmod1 delete C3C CAC CBC HBC1 . . . 3 +HECmod1 change C2C C3C CAC CBC sp2_sp3_8 150.000 20.0 6 data_mod_HECmod2 loop_ @@ -9414,8 +9392,6 @@ _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HECmod2 change CAB . C CH1 0 -HECmod2 change CBB . C CH3 0 -HECmod2 add . HBB3 H H 0 loop_ _chem_mod_bond.mod_id @@ -9428,11 +9404,9 @@ _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd HECmod2 change C2B C3B double 1.375 0.0200 1.375 0.0200 -HECmod2 change C3B C4B single 1.381 0.0200 1.381 0.0200 HECmod2 change C3B CAB single 1.503 0.0100 1.503 0.0100 HECmod2 change CAB CBB single 1.513 0.0121 1.513 0.0121 HECmod2 change CAB HAB single 0.990 0.0200 1.092 0.0100 -HECmod2 add CBB HBB3 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -9442,16 +9416,13 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HECmod2 change C3B C4B NB 108.743 1.50 +HECmod2 change NB C4B C3B 108.743 1.50 HECmod2 change C3B CAB CBB 112.400 1.50 HECmod2 change C3B CAB HAB 108.177 1.50 HECmod2 change CBB CAB HAB 108.549 2.04 -HECmod2 change CAB CBB HBB1 109.518 1.50 -HECmod2 change CAB CBB HBB2 109.518 1.50 HECmod2 change HBB1 CBB HBB2 109.460 1.50 -HECmod2 add CAB CBB HBB3 109.518 1.50 -HECmod2 add HBB1 CBB HBB3 109.460 1.50 -HECmod2 add HBB2 CBB HBB3 109.460 1.50 +HECmod2 change HBB1 CBB HBB3 109.460 1.50 +HECmod2 change HBB2 CBB HBB3 109.460 1.50 loop_ _chem_mod_tor.mod_id @@ -9464,23 +9435,8 @@ _chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HECmod2 delete C3B CAB CBB HBB1 . . . 2 -HECmod2 change C2B C3B CAB CBB sp2_sp3_9 150.000 20.0 6 - -loop_ -_chem_mod_plane_atom.mod_id -_chem_mod_plane_atom.function -_chem_mod_plane_atom.plane_id -_chem_mod_plane_atom.atom_id -_chem_mod_plane_atom.new_dist_esd -HECmod2 delete plan-10 C3B 0.020 -HECmod2 delete plan-10 CAB 0.020 -HECmod2 delete plan-10 CBB 0.020 -HECmod2 delete plan-10 HAB 0.020 -HECmod2 delete plan-11 CAB 0.020 -HECmod2 delete plan-11 CBB 0.020 -HECmod2 delete plan-11 HBB1 0.020 -HECmod2 delete plan-11 HBB2 0.020 +HECmod2 delete C3B CAB CBB HBB1 . . . 3 +HECmod2 change C2B C3B CAB CBB sp2_sp3_6 150.000 20.0 6 data_mod_02Jmod1 loop_ diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index 4da8d6b0a..6de0a5b1b 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -45682,8 +45682,6 @@ _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HECmod1 change CAC . C CH1 0 -HECmod1 change CBC . C CH3 0 -HECmod1 add . HBC3 H H 0 loop_ _chem_mod_bond.mod_id @@ -45696,11 +45694,9 @@ _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd HECmod1 change C2C C3C single 1.375 0.0200 1.375 0.0200 -HECmod1 change C3C C4C double 1.381 0.0200 1.381 0.0200 HECmod1 change C3C CAC single 1.503 0.0100 1.503 0.0100 HECmod1 change CAC CBC single 1.513 0.0121 1.513 0.0121 HECmod1 change CAC HAC single 0.990 0.0200 1.092 0.0100 -HECmod1 add CBC HBC3 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -45710,16 +45706,13 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HECmod1 change C3C C4C NC 108.743 1.50 +HECmod1 change NC C4C C3C 108.743 1.50 HECmod1 change C3C CAC CBC 112.400 1.50 HECmod1 change C3C CAC HAC 108.177 1.50 HECmod1 change CBC CAC HAC 108.549 2.04 -HECmod1 change CAC CBC HBC1 109.518 1.50 -HECmod1 change CAC CBC HBC2 109.518 1.50 HECmod1 change HBC1 CBC HBC2 109.460 1.50 -HECmod1 add CAC CBC HBC3 109.518 1.50 -HECmod1 add HBC1 CBC HBC3 109.460 1.50 -HECmod1 add HBC2 CBC HBC3 109.460 1.50 +HECmod1 change HBC1 CBC HBC3 109.460 1.50 +HECmod1 change HBC2 CBC HBC3 109.460 1.50 loop_ _chem_mod_tor.mod_id @@ -45732,23 +45725,8 @@ _chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HECmod1 delete C3C CAC CBC HBC1 . . . 2 -HECmod1 change C2C C3C CAC CBC sp2_sp3_9 150.000 20.0 6 - -loop_ -_chem_mod_plane_atom.mod_id -_chem_mod_plane_atom.function -_chem_mod_plane_atom.plane_id -_chem_mod_plane_atom.atom_id -_chem_mod_plane_atom.new_dist_esd -HECmod1 delete plan-12 C3C 0.020 -HECmod1 delete plan-12 CAC 0.020 -HECmod1 delete plan-12 CBC 0.020 -HECmod1 delete plan-12 HAC 0.020 -HECmod1 delete plan-13 CAC 0.020 -HECmod1 delete plan-13 CBC 0.020 -HECmod1 delete plan-13 HBC1 0.020 -HECmod1 delete plan-13 HBC2 0.020 +HECmod1 delete C3C CAC CBC HBC1 . . . 3 +HECmod1 change C2C C3C CAC CBC sp2_sp3_8 150.000 20.0 6 data_mod_HECmod2 loop_ @@ -45760,8 +45738,6 @@ _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HECmod2 change CAB . C CH1 0 -HECmod2 change CBB . C CH3 0 -HECmod2 add . HBB3 H H 0 loop_ _chem_mod_bond.mod_id @@ -45774,11 +45750,9 @@ _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd HECmod2 change C2B C3B double 1.375 0.0200 1.375 0.0200 -HECmod2 change C3B C4B single 1.381 0.0200 1.381 0.0200 HECmod2 change C3B CAB single 1.503 0.0100 1.503 0.0100 HECmod2 change CAB CBB single 1.513 0.0121 1.513 0.0121 HECmod2 change CAB HAB single 0.990 0.0200 1.092 0.0100 -HECmod2 add CBB HBB3 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -45788,16 +45762,13 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HECmod2 change C3B C4B NB 108.743 1.50 +HECmod2 change NB C4B C3B 108.743 1.50 HECmod2 change C3B CAB CBB 112.400 1.50 HECmod2 change C3B CAB HAB 108.177 1.50 HECmod2 change CBB CAB HAB 108.549 2.04 -HECmod2 change CAB CBB HBB1 109.518 1.50 -HECmod2 change CAB CBB HBB2 109.518 1.50 HECmod2 change HBB1 CBB HBB2 109.460 1.50 -HECmod2 add CAB CBB HBB3 109.518 1.50 -HECmod2 add HBB1 CBB HBB3 109.460 1.50 -HECmod2 add HBB2 CBB HBB3 109.460 1.50 +HECmod2 change HBB1 CBB HBB3 109.460 1.50 +HECmod2 change HBB2 CBB HBB3 109.460 1.50 loop_ _chem_mod_tor.mod_id @@ -45810,23 +45781,8 @@ _chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HECmod2 delete C3B CAB CBB HBB1 . . . 2 -HECmod2 change C2B C3B CAB CBB sp2_sp3_9 150.000 20.0 6 - -loop_ -_chem_mod_plane_atom.mod_id -_chem_mod_plane_atom.function -_chem_mod_plane_atom.plane_id -_chem_mod_plane_atom.atom_id -_chem_mod_plane_atom.new_dist_esd -HECmod2 delete plan-10 C3B 0.020 -HECmod2 delete plan-10 CAB 0.020 -HECmod2 delete plan-10 CBB 0.020 -HECmod2 delete plan-10 HAB 0.020 -HECmod2 delete plan-11 CAB 0.020 -HECmod2 delete plan-11 CBB 0.020 -HECmod2 delete plan-11 HBB1 0.020 -HECmod2 delete plan-11 HBB2 0.020 +HECmod2 delete C3B CAB CBB HBB1 . . . 3 +HECmod2 change C2B C3B CAB CBB sp2_sp3_6 150.000 20.0 6 data_mod_02Jmod1 loop_