# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 21:26:55 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: N-[(2R)-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
 J9V  J9V  N-[(2R)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine  ligand  60  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_J9V
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
 J9V  N12   N  NC1   0  -0.749  -0.2119  -2.1285  -0.5198
 J9V  C13   C  CH1   0  -0.253   0.7200  -1.3289   0.2618
 J9V  C17   C  C     0   0.553   3.7783  -2.0544   1.8603
 J9V  C20   C  CH2   0  -0.426   4.2281  -0.5362  -1.0225
 J9V  C21   C  CR5   0  -0.125   4.3237   0.9023  -1.4118
 J9V  C22   C  CR15  0  -0.235   5.2833   1.7987  -1.0461
 J9V  C24   C  CR15  0  -0.470   3.9350   3.1644  -2.3351
 J9V  C28   C  CR6   0   0.370  -0.0001   0.2774   2.1046
 J9V  C02   C  CR6   0   0.530  -5.4557   2.8807  -1.3196
 J9V  N03   N  NR16  0  -0.754  -5.0146   2.2803  -0.1644
 J9V  C04   C  CR66  0   0.419  -4.2791   1.1320  -0.0914
 J9V  C05   C  CR66  0   0.026  -3.9234   0.4777  -1.2823
 J9V  C06   C  CR16  0  -0.124  -4.3638   1.0514  -2.5195
 J9V  C07   C  CR16  0  -0.455  -5.0858   2.1869  -2.5433
 J9V  C08   C  CR16  0  -0.308  -3.1512  -0.6814  -1.2182
 J9V  C09   C  CR6   0  -0.196  -2.7415  -1.1638   0.0069
 J9V  S10   S  S     0   1.389  -1.6799  -2.5776   0.0545
 J9V  O11   O  OS    0  -0.656  -2.1893  -3.5378  -0.9107
 J9V  C14   C  C     0   0.610   1.9106  -1.0723  -0.6720
 J9V  N15   N  NT    0  -0.431   3.1051  -0.7913  -0.1259
 J9V  C16   C  CH2   0  -0.490   3.3726  -0.7139   1.2830
 J9V  O18   O  OH1   0  -0.583   4.1594  -1.9297   3.1199
 J9V  O19   O  O     0  -0.428   3.7373  -3.0915   1.2534
 J9V  C23   C  CR15  0  -0.183   5.0631   3.0997  -1.5774
 J9V  S25   S  S2    0   0.220   3.1351   1.6502  -2.4135
 J9V  O26   O  O     0  -0.484   1.7442  -1.0893  -1.8832
 J9V  C27   C  CR6   0  -0.016   0.1569   0.0000   0.7390
 J9V  O29   O  O2    0  -0.476   0.4336  -0.6612   2.9659
 J9V  C30   C  CH3   0  -0.438   0.2937  -0.4417   4.3556
 J9V  C31   C  CR16  0  -0.374  -0.5729   1.4833   2.5059
 J9V  C32   C  CR16  0  -0.235  -1.0022   2.3970   1.5561
 J9V  C33   C  CR16  0  -0.255  -0.8574   2.1317   0.2033
 J9V  C34   C  CR16  0  -0.246  -0.2729   0.9396  -0.1908
 J9V  O35   O  OS    0  -0.646  -1.4955  -2.9529   1.4457
 J9V  C36   C  CR16  0  -0.226  -3.1144  -0.5261   1.1913
 J9V  C37   C  CR16  0  -0.288  -3.8823   0.6126   1.1431
 J9V  H121  H  HNC1  0   0.419  -0.1864  -1.9516  -1.5198
 J9V  H131  H  HCH1  0   0.307   1.0362  -1.9299   1.1126
 J9V  H202  H  HCH2  0   0.294   4.1474  -1.1833  -1.8946
 J9V  H201  H  HCH2  0   0.293   5.1461  -0.8218  -0.5090
 J9V  H221  H  HCR5  0   0.266   6.1248   1.5351  -0.4193
 J9V  H241  H  HCR5  0   0.294   3.5315   4.0216  -2.8521
 J9V  H061  H  HCR6  0   0.284  -4.1015   0.5533  -3.4447
 J9V  H071  H  HCR6  0   0.284  -5.4136   2.6237  -3.4762
 J9V  H081  H  HCR6  0   0.290  -2.8748  -1.1746  -2.1425
 J9V  H162  H  HCH2  0   0.324   2.5229  -0.3349   1.8489
 J9V  H161  H  HCH2  0   0.327   4.1666   0.0161   1.4557
 J9V  H1    H  HOH1  0   0.489   4.3919  -2.7938   3.4924
 J9V  H231  H  HCR5  0   0.266   5.7140   3.9437  -1.4001
 J9V  H302  H  HCH3  0   0.232   0.8468   0.4405   4.6866
 J9V  H301  H  HCH3  0   0.232  -0.7542  -0.3335   4.6457
 J9V  H303  H  HCH3  0   0.262   0.7051  -1.3194   4.8469
 J9V  H311  H  HCR6  0   0.282  -0.7035   1.7159   3.5539
 J9V  H321  H  HCR6  0   0.262  -1.4578   3.3221   1.8844
 J9V  H331  H  HCR6  0   0.252  -1.1989   2.8409  -0.5381
 J9V  H341  H  HCR6  0   0.256  -0.1637   0.7297  -1.2477
 J9V  H361  H  HCR6  0   0.289  -2.8039  -0.9158   2.1498
 J9V  H371  H  HCR6  0   0.287  -4.1661   1.1131   2.0594
 J9V  H031  H  HNR6  0   0.420  -5.2553   2.7439   0.7024
 J9V  O01   O  O     0  -0.481  -6.1051   3.9158  -1.2821

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
 J9V  O01  C02   double    1.222  0.020  1.222
 J9V  C02  C07   single    1.455  0.020  1.455
 J9V  C02  N03   single    1.375  0.020  1.375
 J9V  C07  C06   double    1.346  0.020  1.346
 J9V  N03  C04   single    1.366  0.020  1.366
 J9V  C06  C05   single    1.433  0.020  1.433
 J9V  C04  C05   aromatic  1.405  0.020  1.405
 J9V  C04  C37   aromatic  1.397  0.020  1.397
 J9V  C05  C08   aromatic  1.394  0.020  1.394
 J9V  C37  C36   aromatic  1.374  0.020  1.374
 J9V  C08  C09   aromatic  1.379  0.020  1.379
 J9V  C24  C23   aromatic  1.360  0.020  1.360
 J9V  C24  S25   aromatic  1.714  0.020  1.714
 J9V  C36  C09   aromatic  1.396  0.020  1.396
 J9V  C09  S10   single    1.769  0.020  1.769
 J9V  C23  C22   aromatic  1.422  0.020  1.422
 J9V  S25  C21   aromatic  1.725  0.020  1.725
 J9V  O35  S10   double    1.453  0.020  1.453
 J9V  O11  S10   double    1.454  0.020  1.454
 J9V  S10  N12   single    1.639  0.020  1.639
 J9V  C22  C21   aromatic  1.363  0.020  1.363
 J9V  C21  C20   single    1.493  0.020  1.493
 J9V  C16  N15   single    1.436  0.020  1.436
 J9V  C16  C17   single    1.515  0.020  1.515
 J9V  N12  C13   single    1.456  0.020  1.456
 J9V  O26  C14   double    1.223  0.020  1.223
 J9V  N15  C14   single    1.343  0.020  1.343
 J9V  N15  C20   single    1.460  0.020  1.460
 J9V  C14  C13   single    1.535  0.020  1.535
 J9V  C13  C27   single    1.520  0.020  1.520
 J9V  O19  C17   double    1.202  0.020  1.202
 J9V  C17  O18   single    1.322  0.020  1.322
 J9V  O29  C30   single    1.414  0.020  1.414
 J9V  O29  C28   single    1.346  0.020  1.346
 J9V  C27  C28   aromatic  1.402  0.020  1.402
 J9V  C27  C34   aromatic  1.390  0.020  1.390
 J9V  C28  C31   aromatic  1.394  0.020  1.394
 J9V  C34  C33   aromatic  1.385  0.020  1.385
 J9V  C31  C32   aromatic  1.386  0.020  1.386
 J9V  C33  C32   aromatic  1.386  0.020  1.386
 J9V  N12  H121  single    0.890  0.020  1.040
 J9V  C13  H131  single    0.970  0.020  1.090
 J9V  C20  H202  single    0.970  0.020  1.090
 J9V  C20  H201  single    0.970  0.020  1.090
 J9V  C22  H221  single    0.930  0.020  1.080
 J9V  C24  H241  single    0.930  0.020  1.080
 J9V  N03  H031  single    0.860  0.020  1.020
 J9V  C06  H061  single    0.930  0.020  1.080
 J9V  C07  H071  single    0.930  0.020  1.080
 J9V  C08  H081  single    0.930  0.020  1.080
 J9V  C16  H162  single    0.970  0.020  1.090
 J9V  C16  H161  single    0.970  0.020  1.090
 J9V  O18  H1    single    0.850  0.020  0.980
 J9V  C23  H231  single    0.930  0.020  1.080
 J9V  C30  H302  single    0.970  0.020  1.090
 J9V  C30  H301  single    0.970  0.020  1.090
 J9V  C30  H303  single    0.970  0.020  1.090
 J9V  C31  H311  single    0.930  0.020  1.080
 J9V  C32  H321  single    0.930  0.020  1.080
 J9V  C33  H331  single    0.930  0.020  1.080
 J9V  C34  H341  single    0.930  0.020  1.080
 J9V  C36  H361  single    0.930  0.020  1.080
 J9V  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
 J9V  H121  N12  S10   114.52  3.000
 J9V  H121  N12  C13   114.64  3.000
 J9V  S10   N12  C13   122.40  3.000
 J9V  H131  C13  C27   110.18  3.000
 J9V  H131  C13  C14   110.03  3.000
 J9V  C27   C13  C14   109.40  3.000
 J9V  H131  C13  N12   107.60  3.000
 J9V  C27   C13  N12   114.31  3.000
 J9V  C14   C13  N12   105.17  3.000
 J9V  O19   C17  O18   124.91  3.000
 J9V  O18   C17  C16   110.91  3.000
 J9V  O19   C17  C16   124.18  3.000
 J9V  H201  C20  H202  106.50  3.000
 J9V  H201  C20  N15   108.23  3.000
 J9V  H202  C20  N15   109.34  3.000
 J9V  H201  C20  C21   108.74  3.000
 J9V  H202  C20  C21   111.62  3.000
 J9V  N15   C20  C21   112.20  3.000
 J9V  S25   C21  C22   110.84  3.000
 J9V  C22   C21  C20   127.49  3.000
 J9V  S25   C21  C20   121.66  3.000
 J9V  H221  C22  C23   124.04  3.000
 J9V  H221  C22  C21   122.87  3.000
 J9V  C23   C22  C21   113.10  3.000
 J9V  H241  C24  S25   120.34  3.000
 J9V  H241  C24  C23   127.92  3.000
 J9V  S25   C24  C23   111.74  3.000
 J9V  C31   C28  O29   123.47  3.000
 J9V  C31   C28  C27   119.83  3.000
 J9V  O29   C28  C27   116.70  3.000
 J9V  C07   C02  N03   114.65  3.000
 J9V  N03   C02  O01   120.96  3.000
 J9V  C07   C02  O01   124.39  3.000
 J9V  H031  N03  C04   117.87  3.000
 J9V  H031  N03  C02   116.32  3.000
 J9V  C04   N03  C02   125.81  3.000
 J9V  C37   C04  C05   120.28  3.000
 J9V  C37   C04  N03   120.85  3.000
 J9V  C05   C04  N03   118.87  3.000
 J9V  C08   C05  C06   122.86  3.000
 J9V  C08   C05  C04   119.25  3.000
 J9V  C06   C05  C04   117.88  3.000
 J9V  H061  C06  C07   120.19  3.000
 J9V  H061  C06  C05   118.62  3.000
 J9V  C07   C06  C05   121.19  3.000
 J9V  H071  C07  C06   121.26  3.000
 J9V  H071  C07  C02   117.14  3.000
 J9V  C06   C07  C02   121.60  3.000
 J9V  H081  C08  C09   121.53  3.000
 J9V  H081  C08  C05   118.72  3.000
 J9V  C09   C08  C05   119.75  3.000
 J9V  C36   C09  S10   120.17  3.000
 J9V  S10   C09  C08   118.81  3.000
 J9V  C36   C09  C08   120.98  3.000
 J9V  O35   S10  O11   120.65  3.000
 J9V  O11   S10  C09   107.44  3.000
 J9V  O35   S10  C09   107.97  3.000
 J9V  O11   S10  N12   105.20  3.000
 J9V  O35   S10  N12   107.01  3.000
 J9V  C09   S10  N12   108.01  3.000
 J9V  O26   C14  N15   121.78  3.000
 J9V  N15   C14  C13   118.52  3.000
 J9V  O26   C14  C13   119.66  3.000
 J9V  C16   N15  C14   125.16  3.000
 J9V  C14   N15  C20   118.10  3.000
 J9V  C16   N15  C20   116.74  3.000
 J9V  H161  C16  H162  104.62  3.000
 J9V  H161  C16  N15   109.06  3.000
 J9V  H162  C16  N15   112.53  3.000
 J9V  H161  C16  C17   109.66  3.000
 J9V  H162  C16  C17   108.59  3.000
 J9V  N15   C16  C17   112.09  3.000
 J9V  H1    O18  C17   110.56  3.000
 J9V  H231  C23  C24   123.62  3.000
 J9V  H231  C23  C22   124.05  3.000
 J9V  C24   C23  C22   112.33  3.000
 J9V  C24   S25  C21    92.00  3.000
 J9V  C34   C27  C28   118.89  3.000
 J9V  C34   C27  C13   119.70  3.000
 J9V  C28   C27  C13   121.34  3.000
 J9V  C30   O29  C28   119.27  3.000
 J9V  H303  C30  H301  108.85  3.000
 J9V  H303  C30  H302  108.88  3.000
 J9V  H301  C30  H302  108.97  3.000
 J9V  H303  C30  O29   106.35  3.000
 J9V  H301  C30  O29   111.80  3.000
 J9V  H302  C30  O29   111.90  3.000
 J9V  H311  C31  C32   119.01  3.000
 J9V  H311  C31  C28   120.98  3.000
 J9V  C32   C31  C28   120.01  3.000
 J9V  H321  C32  C33   120.25  3.000
 J9V  H321  C32  C31   119.07  3.000
 J9V  C33   C32  C31   120.68  3.000
 J9V  H331  C33  C34   120.18  3.000
 J9V  H331  C33  C32   120.70  3.000
 J9V  C34   C33  C32   119.11  3.000
 J9V  H341  C34  C33   119.15  3.000
 J9V  H341  C34  C27   119.38  3.000
 J9V  C33   C34  C27   121.47  3.000
 J9V  H361  C36  C37   119.38  3.000
 J9V  H361  C36  C09   120.75  3.000
 J9V  C37   C36  C09   119.87  3.000
 J9V  H371  C37  C36   120.01  3.000
 J9V  H371  C37  C04   120.13  3.000
 J9V  C36   C37  C04   119.85  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
 J9V  CONST_01  C23   C24  S25  C21    0.00   0.0  0
 J9V  CONST_02  C24   C23  C22  C21    0.00   0.0  0
 J9V  CONST_03  S25   C24  C23  C22    0.00   0.0  0
 J9V  CONST_04  C24   S25  C21  C22    0.00   0.0  0
 J9V  CONST_05  C33   C34  C27  C28    0.00   0.0  0
 J9V  CONST_06  C33   C32  C31  C28    0.00   0.0  0
 J9V  CONST_07  C09   C08  C05  C04    0.00   0.0  0
 J9V  CONST_08  C09   C36  C37  C04    0.00   0.0  0
 J9V  CONST_09  C36   C37  C04  C05    0.00   0.0  0
 J9V  CONST_10  C36   C09  C08  C05    0.00   0.0  0
 J9V  CONST_11  C37   C04  C05  C08    0.00   0.0  0
 J9V  CONST_12  C37   C36  C09  C08    0.00   0.0  0
 J9V  CONST_13  S25   C21  C22  C23    0.00   0.0  0
 J9V  CONST_14  C32   C31  C28  C27    0.00   0.0  0
 J9V  CONST_15  C32   C33  C34  C27    0.00   0.0  0
 J9V  CONST_16  C34   C27  C28  C31    0.00   0.0  0
 J9V  CONST_17  C34   C33  C32  C31    0.00   0.0  0
 J9V  CONST_18  C07   C02  N03  C04    0.00   0.0  0
 J9V  CONST_19  C31   C28  C27  C13  180.00   0.0  0
 J9V  CONST_20  C33   C34  C27  C13  180.00   0.0  0
 J9V  CONST_21  C24   S25  C21  C20  180.00   0.0  0
 J9V  CONST_22  C23   C22  C21  C20  180.00   0.0  0
 J9V  CONST_23  S10   C09  C08  C05  180.00   0.0  0
 J9V  CONST_24  C37   C36  C09  S10  180.00   0.0  0
 J9V  CONST_25  C34   C27  C28  O29  180.00   0.0  0
 J9V  CONST_26  C32   C31  C28  O29  180.00   0.0  0
 J9V  CONST_27  C04   N03  C02  O01  180.00   0.0  0
 J9V  CONST_28  H241  C24  S25  C21  180.00   0.0  0
 J9V  CONST_29  H231  C23  C22  C21  180.00   0.0  0
 J9V  CONST_30  H221  C22  C23  C24  180.00   0.0  0
 J9V  CONST_31  H341  C34  C27  C28  180.00   0.0  0
 J9V  CONST_32  H321  C32  C31  C28  180.00   0.0  0
 J9V  CONST_33  H371  C37  C04  N03    0.00   0.0  0
 J9V  CONST_34  H081  C08  C05  C04  180.00   0.0  0
 J9V  CONST_35  H361  C36  C37  C04  180.00   0.0  0
 J9V  CONST_36  H311  C31  C28  C27  180.00   0.0  0
 J9V  CONST_37  H331  C33  C34  C27  180.00   0.0  0
 J9V  CONST_38  H031  N03  C02  C07  180.00   0.0  0
 J9V  CONST_39  C16   N15  C14  C13    0.00   0.0  0
 J9V  CONST_40  C20   N15  C14  C13  180.00   0.0  0
 J9V  CONST_41  O26   C14  N15  C20    0.00   0.0  0
 J9V  CONST_42  O26   C14  N15  C16  180.00   0.0  0
 J9V  CONST_43  H1    O18  C17  C16  180.00   0.0  0
 J9V  Var_01    C08   C09  S10  N12   69.63  30.0  2
 J9V  Var_02    N15   C20  C21  C22  110.88  30.0  2
 J9V  Var_03    C31   C28  O29  C30    0.93  30.0  2
 J9V  Var_04    C09   S10  N12  C13   75.13  30.0  2
 J9V  Var_05    C16   N15  C20  C21  -91.52  30.0  2
 J9V  Var_06    H302  C30  O29  C28  -61.32  30.0  3
 J9V  Var_07    O19   C17  C16  N15   -7.88  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
 J9V  chir_01  C13  N12  C14  C27  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
 J9V  plan-1  C20   0.020
 J9V  plan-1  C21   0.020
 J9V  plan-1  C22   0.020
 J9V  plan-1  C24   0.020
 J9V  plan-1  C23   0.020
 J9V  plan-1  S25   0.020
 J9V  plan-1  H221  0.020
 J9V  plan-1  H241  0.020
 J9V  plan-1  H231  0.020
 J9V  plan-2  C13   0.020
 J9V  plan-2  C28   0.020
 J9V  plan-2  C27   0.020
 J9V  plan-2  O29   0.020
 J9V  plan-2  C31   0.020
 J9V  plan-2  C32   0.020
 J9V  plan-2  C33   0.020
 J9V  plan-2  C34   0.020
 J9V  plan-2  H311  0.020
 J9V  plan-2  H321  0.020
 J9V  plan-2  H331  0.020
 J9V  plan-2  H341  0.020
 J9V  plan-3  C02   0.020
 J9V  plan-3  N03   0.020
 J9V  plan-3  C04   0.020
 J9V  plan-3  C05   0.020
 J9V  plan-3  C06   0.020
 J9V  plan-3  C07   0.020
 J9V  plan-3  C08   0.020
 J9V  plan-3  C09   0.020
 J9V  plan-3  S10   0.020
 J9V  plan-3  C36   0.020
 J9V  plan-3  C37   0.020
 J9V  plan-3  H061  0.020
 J9V  plan-3  H071  0.020
 J9V  plan-3  H081  0.020
 J9V  plan-3  H361  0.020
 J9V  plan-3  H371  0.020
 J9V  plan-3  H031  0.020
 J9V  plan-3  O01   0.020
 J9V  plan-4  C13   0.020
 J9V  plan-4  C20   0.020
 J9V  plan-4  C14   0.020
 J9V  plan-4  N15   0.020
 J9V  plan-4  C16   0.020
 J9V  plan-4  O26   0.020
 J9V  plan-5  C17   0.020
 J9V  plan-5  C16   0.020
 J9V  plan-5  O18   0.020
 J9V  plan-5  O19   0.020
 J9V  plan-5  H1    0.020

