# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 01:41:53 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1[C@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
#
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
 J9S  J9S  N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine  ligand  59  37  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J9S
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
 J9S  N12   N  NC1    0  -0.693  -1.1668  -1.9884   1.2212
 J9S  C13   C  CH1    0  -0.351  -1.7393  -1.0314   0.2806
 J9S  C17   C  C      0   0.452  -2.4917   1.3872  -2.4956
 J9S  C20   C  CH2    0  -0.416  -0.4808   2.5130  -0.2907
 J9S  C21   C  CR5    0  -0.112   0.9866   2.6804  -0.0640
 J9S  C22   C  CR15   0  -0.239   1.8758   3.3049  -0.8895
 J9S  C24   C  CR15   0  -0.480   3.2708   2.7934   0.8770
 J9S  C28   C  CR6    0   0.389  -4.1390  -1.0427  -0.5326
 J9S  C02   C  C      0   0.532   5.6672   0.6863  -0.2610
 J9S  N03   N  NH1    0  -0.749   4.6002   0.3288  -1.0488
 J9S  C04   C  CR6    0   0.427   3.5309  -0.4164  -0.6506
 J9S  C05   C  CR6    0   0.050   3.4921  -0.9020   0.6664
 J9S  C06   C  C1     0  -0.129   4.5882  -0.5797   1.5309
 J9S  C07   C  C1     0  -0.448   5.6197   0.1676   1.0971
 J9S  C08   C  CR16   0  -0.305   2.4104  -1.6798   1.0783
 J9S  C09   C  CR6    0  -0.208   1.4037  -1.9800   0.1846
 J9S  S10   S  S      0   1.367   0.0428  -2.9836   0.7010
 J9S  O11   O  OS     0  -0.650   0.4504  -3.7418   1.8712
 J9S  C14   C  C      0   0.608  -1.0749   0.3374   0.4729
 J9S  N15   N  NT     0  -0.399  -0.8908   1.1441  -0.5727
 J9S  C16   C  CH2    0  -0.479  -1.1498   0.8363  -1.9618
 J9S  O18   O  OC    -1  -0.621  -2.6714   1.2095  -3.7155
 J9S  O19   O  O      0  -0.585  -3.2383   1.9511  -1.6821
 J9S  C23   C  CR15   0  -0.179   3.1899   3.3707  -0.3523
 J9S  S25   S  S2     0   0.226   1.7650   2.1495   1.3789
 J9S  O26   O  O      0  -0.506  -0.7707   0.6704   1.6165
 J9S  C27   C  CR6    0   0.090  -3.2272  -0.8740   0.5187
 J9S  O29   O  O2     0  -0.478  -3.6274  -1.3870  -1.7257
 J9S  C30   C  CH3    0  -0.429  -4.4876  -1.4832  -2.8424
 J9S  C31   C  CR16   0  -0.381  -5.5027  -0.8770  -0.2991
 J9S  C32   C  CR16   0  -0.250  -5.9575  -0.5557   0.9721
 J9S  C33   C  CR16   0  -0.273  -5.0656  -0.3962   2.0202
 J9S  C34   C  CR16   0  -0.288  -3.7077  -0.5539   1.7811
 J9S  O35   O  OS     0  -0.651  -0.4621  -3.6665  -0.4789
 J9S  C36   C  CR16   0  -0.246   1.4495  -1.5054  -1.1313
 J9S  C37   C  CR16   0  -0.291   2.4968  -0.7179  -1.5425
 J9S  H121  H  HNC1   0   0.410  -0.9435  -1.5704   2.1213
 J9S  H131  H  HCH1   0   0.298  -1.5977  -1.4250  -0.7214
 J9S  H202  H  HCH2   0   0.271  -1.0502   2.8921   0.5584
 J9S  H201  H  HCH2   0   0.277  -0.7643   3.1232  -1.1466
 J9S  H221  H  HCR5   0   0.257   1.5915   3.7211  -1.8469
 J9S  H241  H  HCR5   0   0.287   4.1390   2.7051   1.5113
 J9S  H071  H  H      0   0.284   6.4460   0.4153   1.7488
 J9S  H081  H  HCR6   0   0.288   2.3872  -2.0478   2.0961
 J9S  H162  H  HCH2   0   0.253  -1.1136  -0.2376  -2.1327
 J9S  H161  H  HCH2   0   0.259  -0.3250   1.2457  -2.5523
 J9S  H231  H  HCR5   0   0.258   4.0305   3.8240  -0.8581
 J9S  H303  H  HCH3   0   0.227  -5.2440  -2.2598  -2.7036
 J9S  H302  H  HCH3   0   0.229  -4.9798  -0.5322  -3.0536
 J9S  H301  H  HCH3   0   0.254  -3.8612  -1.7458  -3.6901
 J9S  H311  H  HCR6   0   0.279  -6.2213  -0.9958  -1.0981
 J9S  H321  H  HCR6   0   0.258  -7.0205  -0.4338   1.1363
 J9S  H331  H  HCR6   0   0.252  -5.4178  -0.1484   3.0123
 J9S  H341  H  HCR6   0   0.252  -3.0124  -0.4183   2.5996
 J9S  H361  H  HCR6   0   0.293   0.6821  -1.7683  -1.8471
 J9S  H371  H  HCR6   0   0.288   2.5315  -0.3509  -2.5597
 J9S  H031  H  HNH1   0   0.416   4.6050   0.6834  -1.9963
 J9S  O01   O  O      0  -0.479   6.5690   1.3836  -0.7021
 J9S  H061  H  H      0   0.284   4.5717  -0.9494   2.5487

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
 J9S  O01  C02   double    1.222  0.020  1.222
 J9S  C02  C07   single    1.455  0.020  1.455
 J9S  C02  N03   single    1.374  0.020  1.374
 J9S  C07  C06   double    1.346  0.020  1.346
 J9S  N03  C04   single    1.363  0.020  1.363
 J9S  C06  C05   single    1.433  0.020  1.433
 J9S  C04  C05   aromatic  1.404  0.020  1.404
 J9S  C04  C37   aromatic  1.398  0.020  1.398
 J9S  C05  C08   aromatic  1.394  0.020  1.394
 J9S  C37  C36   aromatic  1.373  0.020  1.373
 J9S  C08  C09   aromatic  1.379  0.020  1.379
 J9S  C36  C09   aromatic  1.400  0.020  1.400
 J9S  C09  S10   single    1.768  0.020  1.768
 J9S  O35  S10   double    1.454  0.020  1.454
 J9S  C23  C24   aromatic  1.361  0.020  1.361
 J9S  C23  C22   aromatic  1.421  0.020  1.421
 J9S  C24  S25   aromatic  1.713  0.020  1.713
 J9S  S10  O11   double    1.453  0.020  1.453
 J9S  S10  N12   single    1.651  0.020  1.651
 J9S  C22  C21   aromatic  1.365  0.020  1.365
 J9S  S25  C21   aromatic  1.723  0.020  1.723
 J9S  N12  C13   single    1.459  0.020  1.459
 J9S  C21  C20   single    1.494  0.020  1.494
 J9S  O26  C14   double    1.229  0.020  1.229
 J9S  C14  C13   single    1.534  0.020  1.534
 J9S  C14  N15   single    1.333  0.020  1.333
 J9S  C16  N15   single    1.446  0.020  1.446
 J9S  C16  C17   single    1.546  0.020  1.546
 J9S  C13  C27   single    1.515  0.020  1.515
 J9S  N15  C20   single    1.457  0.020  1.457
 J9S  O29  C30   single    1.413  0.020  1.413
 J9S  O29  C28   single    1.343  0.020  1.343
 J9S  C17  O19   deloc     1.240  0.020  1.240
 J9S  C17  O18   deloc     1.246  0.020  1.246
 J9S  C27  C28   aromatic  1.402  0.020  1.402
 J9S  C27  C34   aromatic  1.388  0.020  1.388
 J9S  C28  C31   aromatic  1.393  0.020  1.393
 J9S  C34  C33   aromatic  1.388  0.020  1.388
 J9S  C31  C32   aromatic  1.388  0.020  1.388
 J9S  C33  C32   aromatic  1.385  0.020  1.385
 J9S  N12  H121  single    0.890  0.020  1.040
 J9S  C13  H131  single    0.970  0.020  1.090
 J9S  C20  H202  single    0.970  0.020  1.090
 J9S  C20  H201  single    0.970  0.020  1.090
 J9S  C22  H221  single    0.930  0.020  1.080
 J9S  C24  H241  single    0.930  0.020  1.080
 J9S  N03  H031  single    0.860  0.020  1.020
 J9S  C06  H061  single    0.930  0.020  1.080
 J9S  C07  H071  single    0.930  0.020  1.080
 J9S  C08  H081  single    0.930  0.020  1.080
 J9S  C16  H162  single    0.970  0.020  1.090
 J9S  C16  H161  single    0.970  0.020  1.090
 J9S  C23  H231  single    0.930  0.020  1.080
 J9S  C30  H303  single    0.970  0.020  1.090
 J9S  C30  H302  single    0.970  0.020  1.090
 J9S  C30  H301  single    0.970  0.020  1.090
 J9S  C31  H311  single    0.930  0.020  1.080
 J9S  C32  H321  single    0.930  0.020  1.080
 J9S  C33  H331  single    0.930  0.020  1.080
 J9S  C34  H341  single    0.930  0.020  1.080
 J9S  C36  H361  single    0.930  0.020  1.080
 J9S  C37  H371  single    0.930  0.020  1.080

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
 J9S  H121  N12  S10   111.45  3.000
 J9S  H121  N12  C13   112.78  3.000
 J9S  S10   N12  C13   118.68  3.000
 J9S  H131  C13  C27   108.11  3.000
 J9S  H131  C13  C14   112.50  3.000
 J9S  C27   C13  C14   108.24  3.000
 J9S  H131  C13  N12   107.82  3.000
 J9S  C27   C13  N12   110.62  3.000
 J9S  C14   C13  N12   109.55  3.000
 J9S  O19   C17  O18   128.36  3.000
 J9S  O18   C17  C16   114.36  3.000
 J9S  O19   C17  C16   117.28  3.000
 J9S  H201  C20  H202  106.34  3.000
 J9S  H201  C20  N15   107.53  3.000
 J9S  H202  C20  N15   109.30  3.000
 J9S  H201  C20  C21   108.19  3.000
 J9S  H202  C20  C21   110.84  3.000
 J9S  N15   C20  C21   114.28  3.000
 J9S  S25   C21  C22   110.68  3.000
 J9S  S25   C21  C20   122.42  3.000
 J9S  C22   C21  C20   126.83  3.000
 J9S  H221  C22  C23   124.03  3.000
 J9S  H221  C22  C21   122.69  3.000
 J9S  C23   C22  C21   113.27  3.000
 J9S  H241  C24  S25   120.29  3.000
 J9S  H241  C24  C23   127.87  3.000
 J9S  S25   C24  C23   111.84  3.000
 J9S  C31   C28  O29   123.52  3.000
 J9S  C31   C28  C27   119.77  3.000
 J9S  O29   C28  C27   116.70  3.000
 J9S  C07   C02  N03   114.67  3.000
 J9S  N03   C02  O01   120.97  3.000
 J9S  C07   C02  O01   124.36  3.000
 J9S  H031  N03  C04   117.97  3.000
 J9S  H031  N03  C02   116.24  3.000
 J9S  C04   N03  C02   125.75  3.000
 J9S  C37   C04  C05   120.21  3.000
 J9S  C37   C04  N03   120.78  3.000
 J9S  C05   C04  N03   119.00  3.000
 J9S  C08   C05  C06   122.73  3.000
 J9S  C08   C05  C04   119.43  3.000
 J9S  C06   C05  C04   117.84  3.000
 J9S  H061  C06  C07   120.28  3.000
 J9S  H061  C06  C05   118.60  3.000
 J9S  C07   C06  C05   121.13  3.000
 J9S  H071  C07  C06   121.25  3.000
 J9S  H071  C07  C02   117.14  3.000
 J9S  C06   C07  C02   121.60  3.000
 J9S  H081  C08  C09   121.30  3.000
 J9S  H081  C08  C05   118.94  3.000
 J9S  C09   C08  C05   119.75  3.000
 J9S  C36   C09  S10   119.49  3.000
 J9S  S10   C09  C08   119.74  3.000
 J9S  C36   C09  C08   120.76  3.000
 J9S  O35   S10  O11   120.40  3.000
 J9S  O11   S10  C09   108.40  3.000
 J9S  O35   S10  C09   107.27  3.000
 J9S  O11   S10  N12   105.45  3.000
 J9S  O35   S10  N12   106.53  3.000
 J9S  C09   S10  N12   108.30  3.000
 J9S  O26   C14  N15   122.10  3.000
 J9S  N15   C14  C13   120.10  3.000
 J9S  O26   C14  C13   117.75  3.000
 J9S  C16   N15  C14   126.85  3.000
 J9S  C16   N15  C20   115.87  3.000
 J9S  C14   N15  C20   117.11  3.000
 J9S  H161  C16  H162  105.05  3.000
 J9S  H161  C16  N15   107.69  3.000
 J9S  H162  C16  N15   110.79  3.000
 J9S  H161  C16  C17   109.56  3.000
 J9S  H162  C16  C17   109.05  3.000
 J9S  N15   C16  C17   114.28  3.000
 J9S  H231  C23  C24   123.68  3.000
 J9S  H231  C23  C22   124.18  3.000
 J9S  C24   C23  C22   112.14  3.000
 J9S  C24   S25  C21    92.06  3.000
 J9S  C34   C27  C28   118.99  3.000
 J9S  C34   C27  C13   120.45  3.000
 J9S  C28   C27  C13   120.56  3.000
 J9S  C30   O29  C28   119.19  3.000
 J9S  H301  C30  H302  108.65  3.000
 J9S  H301  C30  H303  109.05  3.000
 J9S  H302  C30  H303  109.37  3.000
 J9S  H301  C30  O29   106.39  3.000
 J9S  H302  C30  O29   111.60  3.000
 J9S  H303  C30  O29   111.67  3.000
 J9S  H311  C31  C32   118.98  3.000
 J9S  H311  C31  C28   120.90  3.000
 J9S  C32   C31  C28   120.12  3.000
 J9S  H321  C32  C33   120.30  3.000
 J9S  H321  C32  C31   119.13  3.000
 J9S  C33   C32  C31   120.57  3.000
 J9S  H331  C33  C34   120.18  3.000
 J9S  H331  C33  C32   120.71  3.000
 J9S  C34   C33  C32   119.11  3.000
 J9S  H341  C34  C33   118.94  3.000
 J9S  H341  C34  C27   119.62  3.000
 J9S  C33   C34  C27   121.44  3.000
 J9S  H361  C36  C37   118.83  3.000
 J9S  H361  C36  C09   121.10  3.000
 J9S  C37   C36  C09   120.06  3.000
 J9S  H371  C37  C36   120.03  3.000
 J9S  H371  C37  C04   120.18  3.000
 J9S  C36   C37  C04   119.78  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
 J9S  CONST_01  C24   C23  C22  C21    0.00   0.0  0
 J9S  CONST_02  C23   C24  S25  C21    0.00   0.0  0
 J9S  CONST_03  S25   C24  C23  C22    0.00   0.0  0
 J9S  CONST_04  C24   S25  C21  C22    0.00   0.0  0
 J9S  CONST_05  C33   C34  C27  C28    0.00   0.0  0
 J9S  CONST_06  C33   C32  C31  C28    0.00   0.0  0
 J9S  CONST_07  C09   C08  C05  C04    0.00   0.0  0
 J9S  CONST_08  C09   C36  C37  C04    0.00   0.0  0
 J9S  CONST_09  C36   C37  C04  C05    0.00   0.0  0
 J9S  CONST_10  C36   C09  C08  C05    0.00   0.0  0
 J9S  CONST_11  C37   C04  C05  C08    0.00   0.0  0
 J9S  CONST_12  C37   C36  C09  C08    0.00   0.0  0
 J9S  CONST_13  S25   C21  C22  C23    0.00   0.0  0
 J9S  CONST_14  C32   C31  C28  C27    0.00   0.0  0
 J9S  CONST_15  C32   C33  C34  C27    0.00   0.0  0
 J9S  CONST_16  C34   C27  C28  C31    0.00   0.0  0
 J9S  CONST_17  C34   C33  C32  C31    0.00   0.0  0
 J9S  CONST_18  C07   C02  N03  C04    0.00   0.0  0
 J9S  CONST_19  C31   C28  C27  C13  180.00   0.0  0
 J9S  CONST_20  C33   C34  C27  C13  180.00   0.0  0
 J9S  CONST_21  C23   C22  C21  C20  180.00   0.0  0
 J9S  CONST_22  C24   S25  C21  C20  180.00   0.0  0
 J9S  CONST_23  S10   C09  C08  C05  180.00   0.0  0
 J9S  CONST_24  C37   C36  C09  S10  180.00   0.0  0
 J9S  CONST_25  C34   C27  C28  O29  180.00   0.0  0
 J9S  CONST_26  C32   C31  C28  O29  180.00   0.0  0
 J9S  CONST_27  C04   N03  C02  O01  180.00   0.0  0
 J9S  CONST_28  H231  C23  C22  C21  180.00   0.0  0
 J9S  CONST_29  H241  C24  S25  C21  180.00   0.0  0
 J9S  CONST_30  H221  C22  C23  C24  180.00   0.0  0
 J9S  CONST_31  H341  C34  C27  C28  180.00   0.0  0
 J9S  CONST_32  H321  C32  C31  C28  180.00   0.0  0
 J9S  CONST_33  H371  C37  C04  N03    0.00   0.0  0
 J9S  CONST_34  H081  C08  C05  C04  180.00   0.0  0
 J9S  CONST_35  H361  C36  C37  C04  180.00   0.0  0
 J9S  CONST_36  H311  C31  C28  C27  180.00   0.0  0
 J9S  CONST_37  H331  C33  C34  C27  180.00   0.0  0
 J9S  CONST_38  H031  N03  C02  C07  180.00   0.0  0
 J9S  CONST_39  C16   N15  C14  C13    0.00   0.0  0
 J9S  CONST_40  C20   N15  C14  C13  180.00   0.0  0
 J9S  CONST_41  O26   C14  N15  C20    0.00   0.0  0
 J9S  CONST_42  O26   C14  N15  C16  180.00   0.0  0
 J9S  Var_01    C08   C09  S10  N12   93.04  30.0  2
 J9S  Var_02    N15   C20  C21  C22  110.04  30.0  2
 J9S  Var_03    C31   C28  O29  C30    5.49  30.0  2
 J9S  Var_04    C09   S10  N12  C13   60.57  30.0  1
 J9S  Var_05    C14   N15  C20  C21   82.71  30.0  2
 J9S  Var_06    H303  C30  O29  C28  -62.52  30.0  3
 J9S  Var_07    O19   C17  C16  N15   -4.42  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
 J9S  chir_01  C13  N12  C14  C27  positiv

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
 J9S  plan-1  C20   0.020
 J9S  plan-1  C21   0.020
 J9S  plan-1  C22   0.020
 J9S  plan-1  C24   0.020
 J9S  plan-1  C23   0.020
 J9S  plan-1  S25   0.020
 J9S  plan-1  H221  0.020
 J9S  plan-1  H241  0.020
 J9S  plan-1  H231  0.020
 J9S  plan-2  C13   0.020
 J9S  plan-2  C28   0.020
 J9S  plan-2  C27   0.020
 J9S  plan-2  O29   0.020
 J9S  plan-2  C31   0.020
 J9S  plan-2  C32   0.020
 J9S  plan-2  C33   0.020
 J9S  plan-2  C34   0.020
 J9S  plan-2  H311  0.020
 J9S  plan-2  H321  0.020
 J9S  plan-2  H331  0.020
 J9S  plan-2  H341  0.020
 J9S  plan-3  C02   0.020
 J9S  plan-3  N03   0.020
 J9S  plan-3  C04   0.020
 J9S  plan-3  C05   0.020
 J9S  plan-3  C06   0.020
 J9S  plan-3  C07   0.020
 J9S  plan-3  C08   0.020
 J9S  plan-3  C09   0.020
 J9S  plan-3  S10   0.020
 J9S  plan-3  C36   0.020
 J9S  plan-3  C37   0.020
 J9S  plan-3  H071  0.020
 J9S  plan-3  H081  0.020
 J9S  plan-3  H361  0.020
 J9S  plan-3  H371  0.020
 J9S  plan-3  H031  0.020
 J9S  plan-3  O01   0.020
 J9S  plan-3  H061  0.020
 J9S  plan-4  C13   0.020
 J9S  plan-4  C20   0.020
 J9S  plan-4  C14   0.020
 J9S  plan-4  N15   0.020
 J9S  plan-4  C16   0.020
 J9S  plan-4  O26   0.020
 J9S  plan-5  C17   0.020
 J9S  plan-5  C16   0.020
 J9S  plan-5  O18   0.020
 J9S  plan-5  O19   0.020

