# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 23:21:48 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 DRW  DRW  '(2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid'  ligand  52  27  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DRW
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 DRW  CAA   C  CH3    0  -0.701  -5.2384  -1.5903   2.7025
 DRW  CAB   C  CH3    0  -0.687  -3.5196  -1.5160  -2.2647
 DRW  NAC   N  NC2    0  -0.892   6.5584  -2.4241   0.1049
 DRW  OAD   O  O      0  -0.391  -7.0390  -0.8442  -1.2987
 DRW  OAE   O  OC    -1  -0.587  -2.2914   3.3116  -0.2274
 DRW  OAF   O  OS     0  -0.675   7.0360  -0.6405   1.7491
 DRW  OAG   O  OS     0  -0.667   7.7314  -0.3753  -0.6619
 DRW  OAH   O  O      0  -0.580  -1.3849   2.4567  -2.0859
 DRW  OAI   O  OH1    0  -0.664  -6.0587   0.4900   1.7399
 DRW  CAJ   C  C1     0   0.194  -6.0010  -0.4016  -0.8695
 DRW  CAK   C  CH2    0  -0.301   1.4127   1.0113  -1.1625
 DRW  CAM   C  CH2    0  -0.454   1.7917   0.5343   1.1908
 DRW  NAN   N  N      0  -0.349  -3.5278   0.7761   0.0260
 DRW  NAO   N  NH1    0  -0.582   2.7049   0.3599  -1.0178
 DRW  SAQ   S  S2     0  -0.008  -0.4128  -0.6613   0.1607
 DRW  CAS   C  C      0   0.149  -2.4629   0.9906  -0.6302
 DRW  CAT   C  CH1    0   0.048  -5.9132  -0.8983   1.5289
 DRW  CAU   C  CH1    0  -0.250  -2.8314  -1.3102  -0.9200
 DRW  CAV   C  CH1    0  -0.117   3.0792   0.6588   0.3590
 DRW  CAW   C  CH1    0  -0.387   0.6645   0.8039   0.1703
 DRW  CAX   C  CH1    0  -0.393  -5.1777  -1.0960   0.1901
 DRW  CAY   C  CH1    0  -0.115  -3.7115  -0.6630   0.1750
 DRW  CAZ   C  CH1    0  -0.458  -1.7249  -0.2553  -1.0483
 DRW  SBA   S  S      0   1.495   6.7701  -0.8049   0.3332
 DRW  HAA   H  HCH3   0   0.243  -5.8808  -1.5411   3.5839
 DRW  HAAA  H  HCH3   0   0.232  -5.0624  -2.6451   2.4873
 DRW  HAAB  H  HCH3   0   0.234  -4.2857  -1.1288   2.9626
 DRW  HAB   H  HCH3   0   0.230  -3.8936  -0.5827  -2.6917
 DRW  HABA  H  HCH3   0   0.255  -2.8140  -1.9369  -2.9820
 DRW  HABB  H  HCH3   0   0.241  -4.3530  -2.2154  -2.1919
 DRW  HNAC  H  HNC2   0   0.414   5.9276  -2.8521   0.7729
 DRW  HNAA  H  HNC2   0   0.413   6.3038  -2.6692  -0.8454
 DRW  HOAI  H  HOH1   0   0.452  -6.6146   0.6166   2.5154
 DRW  HAJ   H  H      0   0.199  -5.6203   0.5725  -1.2178
 DRW  HAK   H  HCH2   0   0.238   1.5652   2.0818  -1.3220
 DRW  HAKA  H  HCH2   0   0.254   0.8765   0.6290  -2.0285
 DRW  HAL   H  HCH2   0   0.232   3.8924  -1.2724   0.8176
 DRW  HALA  H  HCH2   0   0.272   4.4430   0.0283   1.8800
 DRW  HAM   H  HCH2   0   0.246   1.7162  -0.4675   1.6257
 DRW  HAMA  H  HCH2   0   0.263   1.7662   1.2426   2.0183
 DRW  HNAO  H  HNH1   0   0.342   2.5629  -0.6435  -1.1044
 DRW  HNAP  H  HNC1   0   0.409   5.1706   0.0470  -0.9768
 DRW  HAT   H  HCH1   0   0.219  -6.8987  -1.3666   1.3953
 DRW  HAU   H  HCH1   0   0.258  -2.4487  -2.2758  -0.5783
 DRW  HAV   H  HCH1   0   0.253   3.4179   1.7004   0.3890
 DRW  HAW   H  HCH1   0   0.287   0.0822   1.6787   0.4564
 DRW  HAX   H  HCH1   0   0.285  -5.2206  -2.1730  -0.0051
 DRW  HAY   H  HCH1   0   0.266  -3.2725  -0.9370   1.1411
 DRW  HAZ   H  HCH1   0   0.289  -1.2941  -0.1924  -2.0472
 DRW  CAR   C  C      0   0.378  -2.0007   2.3899  -1.0060
 DRW  CAL   C  CH2    0  -0.295   4.2110  -0.2211   0.8450
 DRW  NAP   N  NC1    0  -0.739   5.3863   0.0270   0.0162

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 DRW  CAA  CAT   single  1.520  0.020  1.520
 DRW  CAA  HAA   single  0.970  0.020  1.090
 DRW  CAA  HAAA  single  0.970  0.020  1.090
 DRW  CAA  HAAB  single  0.970  0.020  1.090
 DRW  CAB  CAU   single  1.525  0.020  1.525
 DRW  CAB  HAB   single  0.970  0.020  1.090
 DRW  CAB  HABA  single  0.970  0.020  1.090
 DRW  CAB  HABB  single  0.970  0.020  1.090
 DRW  NAC  SBA   single  1.649  0.020  1.649
 DRW  NAC  HNAC  single  0.890  0.020  1.040
 DRW  NAC  HNAA  single  0.890  0.020  1.040
 DRW  OAD  CAJ   double  1.207  0.020  1.207
 DRW  OAG  SBA   double  1.449  0.020  1.449
 DRW  OAH  CAR   deloc   1.245  0.020  1.245
 DRW  OAI  HOAI  single  0.850  0.020  0.980
 DRW  CAJ  HAJ   single  0.930  0.020  1.080
 DRW  CAK  CAW   single  1.542  0.020  1.542
 DRW  CAK  HAK   single  0.970  0.020  1.090
 DRW  CAK  HAKA  single  0.970  0.020  1.090
 DRW  CAL  CAV   single  1.514  0.020  1.514
 DRW  CAL  HAL   single  0.970  0.020  1.090
 DRW  CAL  HALA  single  0.970  0.020  1.090
 DRW  CAM  CAW   single  1.544  0.020  1.544
 DRW  CAM  HAM   single  0.970  0.020  1.090
 DRW  CAM  HAMA  single  0.970  0.020  1.090
 DRW  NAO  CAK   single  1.454  0.020  1.454
 DRW  NAO  HNAO  single  0.890  0.020  1.040
 DRW  NAP  CAL   single  1.459  0.020  1.459
 DRW  NAP  HNAP  single  0.890  0.020  1.040
 DRW  CAR  OAE   deloc   1.241  0.020  1.241
 DRW  CAS  NAN   double  1.269  0.020  1.269
 DRW  CAS  CAR   single  1.521  0.020  1.521
 DRW  CAT  OAI   single  1.412  0.020  1.412
 DRW  CAT  HAT   single  0.970  0.020  1.090
 DRW  CAU  CAY   single  1.547  0.020  1.547
 DRW  CAU  HAU   single  0.970  0.020  1.090
 DRW  CAV  CAM   single  1.538  0.020  1.538
 DRW  CAV  NAO   single  1.458  0.020  1.458
 DRW  CAV  HAV   single  0.970  0.020  1.090
 DRW  CAW  SAQ   single  1.819  0.020  1.819
 DRW  CAW  HAW   single  0.970  0.020  1.090
 DRW  CAX  CAJ   single  1.511  0.020  1.511
 DRW  CAX  CAT   single  1.540  0.020  1.540
 DRW  CAX  CAY   single  1.529  0.020  1.529
 DRW  CAX  HAX   single  0.970  0.020  1.090
 DRW  CAY  NAN   single  1.458  0.020  1.458
 DRW  CAY  HAY   single  0.970  0.020  1.090
 DRW  CAZ  SAQ   single  1.830  0.020  1.830
 DRW  CAZ  CAS   single  1.507  0.020  1.507
 DRW  CAZ  CAU   single  1.534  0.020  1.534
 DRW  CAZ  HAZ   single  0.970  0.020  1.090
 DRW  SBA  OAF   double  1.450  0.020  1.450
 DRW  SBA  NAP   single  1.645  0.020  1.645

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 DRW  HAAB  CAA  HAAA  108.39  3.000
 DRW  HAAB  CAA  HAA   107.61  3.000
 DRW  HAAA  CAA  HAA   107.33  3.000
 DRW  HAAB  CAA  CAT   112.29  3.000
 DRW  HAAA  CAA  CAT   111.07  3.000
 DRW  HAA   CAA  CAT   109.97  3.000
 DRW  HABB  CAB  HABA  106.91  3.000
 DRW  HABB  CAB  HAB   108.21  3.000
 DRW  HABA  CAB  HAB   107.11  3.000
 DRW  HABB  CAB  CAU   111.88  3.000
 DRW  HABA  CAB  CAU   109.89  3.000
 DRW  HAB   CAB  CAU   112.58  3.000
 DRW  HNAA  NAC  HNAC  111.06  3.000
 DRW  HNAA  NAC  SBA   113.55  3.000
 DRW  HNAC  NAC  SBA   113.79  3.000
 DRW  HOAI  OAI  CAT   108.01  3.000
 DRW  HAJ   CAJ  CAX   116.08  3.000
 DRW  CAX   CAJ  OAD   123.32  3.000
 DRW  HAJ   CAJ  OAD   120.57  3.000
 DRW  HAKA  CAK  HAK   107.26  3.000
 DRW  HAKA  CAK  CAW   113.67  3.000
 DRW  HAK   CAK  CAW   108.99  3.000
 DRW  HAKA  CAK  NAO   111.08  3.000
 DRW  HAK   CAK  NAO   109.22  3.000
 DRW  CAW   CAK  NAO   106.55  3.000
 DRW  HAMA  CAM  HAM   106.95  3.000
 DRW  HAMA  CAM  CAW   111.80  3.000
 DRW  HAM   CAM  CAW   111.83  3.000
 DRW  HAMA  CAM  CAV   112.20  3.000
 DRW  HAM   CAM  CAV   110.28  3.000
 DRW  CAW   CAM  CAV   103.86  3.000
 DRW  CAY   NAN  CAS   108.98  3.000
 DRW  HNAO  NAO  CAV   108.58  3.000
 DRW  CAV   NAO  CAK   103.31  3.000
 DRW  HNAO  NAO  CAK   108.02  3.000
 DRW  CAZ   SAQ  CAW   104.45  3.000
 DRW  CAZ   CAS  CAR   122.90  3.000
 DRW  CAZ   CAS  NAN   114.49  3.000
 DRW  CAR   CAS  NAN   122.57  3.000
 DRW  HAT   CAT  CAX   105.53  3.000
 DRW  CAX   CAT  OAI   107.78  3.000
 DRW  HAT   CAT  OAI   110.16  3.000
 DRW  CAX   CAT  CAA   113.62  3.000
 DRW  HAT   CAT  CAA   107.32  3.000
 DRW  OAI   CAT  CAA   112.21  3.000
 DRW  HAU   CAU  CAZ   112.39  3.000
 DRW  CAZ   CAU  CAY   100.48  3.000
 DRW  HAU   CAU  CAY   110.33  3.000
 DRW  CAZ   CAU  CAB   110.16  3.000
 DRW  HAU   CAU  CAB   108.32  3.000
 DRW  CAY   CAU  CAB   115.09  3.000
 DRW  HAV   CAV  NAO   107.47  3.000
 DRW  HAV   CAV  CAM   108.72  3.000
 DRW  NAO   CAV  CAM   106.22  3.000
 DRW  HAV   CAV  CAL   108.22  3.000
 DRW  NAO   CAV  CAL   112.09  3.000
 DRW  CAM   CAV  CAL   113.91  3.000
 DRW  HAW   CAW  SAQ   109.38  3.000
 DRW  HAW   CAW  CAM   110.91  3.000
 DRW  SAQ   CAW  CAM   107.17  3.000
 DRW  HAW   CAW  CAK   112.23  3.000
 DRW  SAQ   CAW  CAK   113.02  3.000
 DRW  CAM   CAW  CAK   103.91  3.000
 DRW  HAX   CAX  CAY   108.32  3.000
 DRW  HAX   CAX  CAT   105.21  3.000
 DRW  CAY   CAX  CAT   115.47  3.000
 DRW  HAX   CAX  CAJ   107.79  3.000
 DRW  CAY   CAX  CAJ   112.67  3.000
 DRW  CAT   CAX  CAJ   106.88  3.000
 DRW  HAY   CAY  CAX   107.74  3.000
 DRW  HAY   CAY  CAU   106.95  3.000
 DRW  CAX   CAY  CAU   115.73  3.000
 DRW  HAY   CAY  NAN   106.64  3.000
 DRW  CAX   CAY  NAN   113.66  3.000
 DRW  CAU   CAY  NAN   105.60  3.000
 DRW  HAZ   CAZ  CAU   113.68  3.000
 DRW  HAZ   CAZ  CAS   113.59  3.000
 DRW  CAU   CAZ  CAS   101.07  3.000
 DRW  HAZ   CAZ  SAQ   109.57  3.000
 DRW  CAU   CAZ  SAQ   108.02  3.000
 DRW  CAS   CAZ  SAQ   110.56  3.000
 DRW  NAP   SBA  OAG   106.01  3.000
 DRW  NAP   SBA  OAF   106.56  3.000
 DRW  OAG   SBA  OAF   121.03  3.000
 DRW  NAP   SBA  NAC   111.21  3.000
 DRW  OAF   SBA  NAC   105.67  3.000
 DRW  OAG   SBA  NAC   106.34  3.000
 DRW  CAS   CAR  OAH   114.46  3.000
 DRW  CAS   CAR  OAE   117.20  3.000
 DRW  OAH   CAR  OAE   128.33  3.000
 DRW  HALA  CAL  HAL   107.72  3.000
 DRW  HALA  CAL  CAV   109.34  3.000
 DRW  HAL   CAL  CAV   109.35  3.000
 DRW  HALA  CAL  NAP   109.21  3.000
 DRW  HAL   CAL  NAP   112.45  3.000
 DRW  CAV   CAL  NAP   108.73  3.000
 DRW  HNAP  NAP  SBA   112.13  3.000
 DRW  SBA   NAP  CAL   118.81  3.000
 DRW  HNAP  NAP  CAL   112.78  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 DRW  Var_01  CAW   CAK  NAO  CAV  -38.55  30.0  1
 DRW  Var_02  CAZ   CAS  NAN  CAY   -0.04  30.0  1
 DRW  Var_03  NAN   CAS  CAR  OAE   31.15  30.0  2
 DRW  Var_04  SBA   NAP  CAL  CAV  179.94  30.0  1
 DRW  Var_05  CAL   NAP  SBA  NAC   63.37  30.0  3
 DRW  Var_06  HNAC  NAC  SBA  OAF   47.91  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DRW  chir_01  CAT  CAA  OAI  CAX  negativ
 DRW  chir_02  CAU  CAZ  CAY  CAB  negativ
 DRW  chir_03  CAV  NAO  CAM  CAL  negativ
 DRW  chir_04  CAW  SAQ  CAK  CAM  positiv
 DRW  chir_05  CAX  CAJ  CAT  CAY  positiv
 DRW  chir_06  CAY  NAN  CAX  CAU  negativ
 DRW  chir_07  CAZ  SAQ  CAU  CAS  negativ

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
 DRW  plan-1  OAE  0.020
 DRW  plan-1  OAH  0.020
 DRW  plan-1  CAS  0.020
 DRW  plan-1  CAR  0.020
 DRW  plan-2  OAD  0.020
 DRW  plan-2  CAJ  0.020
 DRW  plan-2  CAX  0.020
 DRW  plan-2  HAJ  0.020

