# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 15:03:49 2021
#   Inital geometry file: a 150 line input string
#   Ligand name: N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCC[C@H]3CN4CCOCC4)cc1
#
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
 POJ  POJ  N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea  ligand  62  35  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_POJ
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
 POJ  C14  C  CR6   0  -0.216   2.8671  15.3395   -7.7246
 POJ  C11  C  CR6   0   0.399   1.4707  15.0144   -5.3308
 POJ  C12  C  CR16  0  -0.342   2.8199  14.6510   -5.4314
 POJ  C13  C  CR16  0  -0.228   3.5142  14.8100   -6.6123
 POJ  C01  C  CR16  0  -0.254  -3.1068  14.2524    0.2568
 POJ  C02  C  CR6   0  -0.216  -4.1733  15.0560   -0.1389
 POJ  C03  C  CR16  0  -0.275  -4.0841  15.7487   -1.3362
 POJ  C04  C  CR16  0  -0.300  -2.9569  15.6539   -2.1389
 POJ  C05  C  CR6   0   0.389  -1.8883  14.8470   -1.7459
 POJ  C06  C  CR16  0  -0.341  -1.9834  14.1499   -0.5346
 POJ  C08  C  C     0   0.763  -0.4115  15.1359   -3.7196
 POJ  C15  C  CR16  0  -0.229   1.5352  15.7209   -7.6325
 POJ  C16  C  CR16  0  -0.305   0.8353  15.5634   -6.4489
 POJ  C21  C  CH2   0  -0.274   2.0935  13.7068  -10.4953
 POJ  C22  C  CH2   0  -0.472   2.1720  12.2131  -10.7583
 POJ  C23  C  CH2   0  -0.480   3.1055  11.7296   -9.6571
 POJ  C24  C  CR15  0  -0.111   4.1850  12.8163   -9.5811
 POJ  C25  C  CH2   0  -0.236   5.4040  12.5861  -10.4791
 POJ  C27  C  CH2   0  -0.301   7.6653  11.8696  -10.6793
 POJ  C28  C  CH2   0  -0.192   8.8329  11.2082   -9.9750
 POJ  C30  C  CH2   0  -0.181   7.3864   9.9459   -8.6802
 POJ  C31  C  CH2   0  -0.320   6.1788  10.5758   -9.3484
 POJ  F33  F  F     0  -0.317  -6.0099  13.9559    0.8315
 POJ  F34  F  F     0  -0.316  -5.0663  15.4984    1.9872
 POJ  F35  F  F     0  -0.303  -6.2813  16.0204    0.2881
 POJ  N07  N  NH1   0  -0.794  -0.7087  14.6824   -2.4621
 POJ  N09  N  NH1   0  -0.795   0.8573  14.7843   -4.1087
 POJ  N18  N  NR5   0  -0.591   3.4540  14.0206  -10.0383
 POJ  N26  N  NT    0  -0.426   6.5008  11.9138   -9.8113
 POJ  O10  O  O     0  -0.482  -1.1794  15.7764   -4.4102
 POJ  O19  O  OS    0  -0.653   5.1340  15.5507   -9.0104
 POJ  O20  O  OS    0  -0.657   3.0424  16.4716  -10.0662
 POJ  O29  O  O2    0  -0.484   8.5027   9.9078   -9.5398
 POJ  S17  S  S     0   1.378   3.7067  15.4488   -9.2733
 POJ  H1   H  HCR6  0   0.285   3.3330  14.2428   -4.5693
 POJ  H2   H  HCR6  0   0.285   4.5587  14.5324   -6.6510
 POJ  H3   H  HCR6  0   0.277  -3.1397  13.6959    1.1848
 POJ  H4   H  HCR6  0   0.272  -4.8921  16.3841   -1.6722
 POJ  H5   H  HCR6  0   0.290  -2.9259  16.2131   -3.0582
 POJ  H6   H  HCR6  0   0.282  -1.1652  13.5181   -0.2109
 POJ  H7   H  HCR6  0   0.288   1.0237  16.1540   -8.4811
 POJ  H8   H  HCR6  0   0.295  -0.1960  15.8687   -6.4104
 POJ  H9   H  HCH2  0   0.268   1.8347  14.2880  -11.3784
 POJ  H10  H  HCH2  0   0.239   1.3474  13.9073   -9.7174
 POJ  H11  H  HCH2  0   0.261   1.1895  11.7448  -10.7218
 POJ  H12  H  HCH2  0   0.244   2.5972  12.0172  -11.7448
 POJ  H13  H  HCH2  0   0.249   2.5666  11.6821   -8.7080
 POJ  H14  H  HCH2  0   0.264   3.5162  10.7415   -9.8569
 POJ  H15  H  HCR5  0   0.266   4.5373  12.9368   -8.5517
 POJ  H16  H  HCH2  0   0.245   5.7745  13.5599  -10.8033
 POJ  H17  H  HCH2  0   0.197   5.0894  12.0513  -11.3936
 POJ  H18  H  HCH2  0   0.242   7.9499  12.8887  -10.9527
 POJ  H19  H  HCH2  0   0.197   7.4502  11.3322  -11.6194
 POJ  H20  H  HCH2  0   0.237   9.6801  11.1222  -10.6569
 POJ  H21  H  HCH2  0   0.201   9.1466  11.8294   -9.1239
 POJ  H22  H  HCH2  0   0.237   7.1571   8.9191   -8.3924
 POJ  H23  H  HCH2  0   0.200   7.6265  10.5070   -7.7658
 POJ  H24  H  HCH2  0   0.249   5.3756  10.6180   -8.6102
 POJ  H25  H  HCH2  0   0.197   5.8301   9.9303  -10.1739
 POJ  H26  H  HNH1  0   0.421  -0.0240  14.0983   -2.0067
 POJ  H27  H  HNH1  0   0.422   1.4356  14.3092   -3.4313
 POJ  C32  C  CT    0   1.051  -5.3807  15.1387    0.7326

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
 POJ  C21  C22  single    1.519  0.020  1.519
 POJ  C21  N18  single    1.469  0.020  1.469
 POJ  C25  N26  single    1.449  0.020  1.449
 POJ  C25  C24  single    1.531  0.020  1.531
 POJ  C27  C28  single    1.515  0.020  1.515
 POJ  C27  N26  single    1.453  0.020  1.453
 POJ  C22  C23  single    1.522  0.020  1.522
 POJ  N18  C24  single    1.481  0.020  1.481
 POJ  N18  S17  single    1.640  0.020  1.640
 POJ  C28  O29  single    1.410  0.020  1.410
 POJ  N26  C31  single    1.452  0.020  1.452
 POJ  O29  C30  single    1.409  0.020  1.409
 POJ  O20  S17  double    1.455  0.020  1.455
 POJ  C24  C23  single    1.534  0.020  1.534
 POJ  C31  C30  single    1.517  0.020  1.517
 POJ  S17  O19  double    1.455  0.020  1.455
 POJ  S17  C14  single    1.765  0.020  1.765
 POJ  C14  C15  aromatic  1.388  0.020  1.388
 POJ  C14  C13  aromatic  1.392  0.020  1.392
 POJ  C15  C16  aromatic  1.384  0.020  1.384
 POJ  C13  C12  aromatic  1.379  0.020  1.379
 POJ  C16  C11  aromatic  1.398  0.020  1.398
 POJ  C12  C11  aromatic  1.401  0.020  1.401
 POJ  C11  N09  single    1.387  0.020  1.387
 POJ  O10  C08  double    1.215  0.020  1.215
 POJ  N09  C08  single    1.373  0.020  1.373
 POJ  C08  N07  single    1.369  0.020  1.369
 POJ  N07  C05  single    1.390  0.020  1.390
 POJ  C04  C05  aromatic  1.395  0.020  1.395
 POJ  C04  C03  aromatic  1.387  0.020  1.387
 POJ  C05  C06  aromatic  1.401  0.020  1.401
 POJ  C03  C02  aromatic  1.386  0.020  1.386
 POJ  C06  C01  aromatic  1.378  0.020  1.378
 POJ  C02  C01  aromatic  1.393  0.020  1.393
 POJ  C02  C32  single    1.491  0.020  1.491
 POJ  F35  C32  single    1.336  0.020  1.336
 POJ  C32  F33  single    1.343  0.020  1.343
 POJ  C32  F34  single    1.343  0.020  1.343
 POJ  C12  H1   single    0.930  0.020  1.080
 POJ  C13  H2   single    0.930  0.020  1.080
 POJ  C01  H3   single    0.930  0.020  1.080
 POJ  C03  H4   single    0.930  0.020  1.080
 POJ  C04  H5   single    0.930  0.020  1.080
 POJ  C06  H6   single    0.930  0.020  1.080
 POJ  C15  H7   single    0.930  0.020  1.080
 POJ  C16  H8   single    0.930  0.020  1.080
 POJ  C21  H9   single    0.970  0.020  1.090
 POJ  C21  H10  single    0.970  0.020  1.090
 POJ  C22  H11  single    0.970  0.020  1.090
 POJ  C22  H12  single    0.970  0.020  1.090
 POJ  C23  H13  single    0.970  0.020  1.090
 POJ  C23  H14  single    0.970  0.020  1.090
 POJ  C24  H15  single    0.970  0.020  1.090
 POJ  C25  H16  single    0.970  0.020  1.090
 POJ  C25  H17  single    0.970  0.020  1.090
 POJ  C27  H18  single    0.970  0.020  1.090
 POJ  C27  H19  single    0.970  0.020  1.090
 POJ  C28  H20  single    0.970  0.020  1.090
 POJ  C28  H21  single    0.970  0.020  1.090
 POJ  C30  H22  single    0.970  0.020  1.090
 POJ  C30  H23  single    0.970  0.020  1.090
 POJ  C31  H24  single    0.970  0.020  1.090
 POJ  C31  H25  single    0.970  0.020  1.090
 POJ  N07  H26  single    0.860  0.020  1.020
 POJ  N09  H27  single    0.860  0.020  1.020

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
 POJ  S17  C14  C15  119.84  3.000
 POJ  C15  C14  C13  119.84  3.000
 POJ  S17  C14  C13  120.25  3.000
 POJ  N09  C11  C16  124.67  3.000
 POJ  N09  C11  C12  116.51  3.000
 POJ  C16  C11  C12  118.82  3.000
 POJ  H1   C12  C13  119.12  3.000
 POJ  H1   C12  C11  119.79  3.000
 POJ  C13  C12  C11  121.10  3.000
 POJ  H2   C13  C12  119.16  3.000
 POJ  H2   C13  C14  121.21  3.000
 POJ  C12  C13  C14  119.62  3.000
 POJ  H3   C01  C06  118.61  3.000
 POJ  H3   C01  C02  121.12  3.000
 POJ  C06  C01  C02  120.27  3.000
 POJ  C32  C02  C03  121.95  3.000
 POJ  C32  C02  C01  119.07  3.000
 POJ  C03  C02  C01  118.98  3.000
 POJ  H4   C03  C04  117.88  3.000
 POJ  H4   C03  C02  120.92  3.000
 POJ  C04  C03  C02  121.20  3.000
 POJ  H5   C04  C05  121.26  3.000
 POJ  H5   C04  C03  118.82  3.000
 POJ  C05  C04  C03  119.93  3.000
 POJ  N07  C05  C06  116.38  3.000
 POJ  C06  C05  C04  118.64  3.000
 POJ  N07  C05  C04  124.98  3.000
 POJ  H6   C06  C05  119.82  3.000
 POJ  H6   C06  C01  119.18  3.000
 POJ  C05  C06  C01  121.00  3.000
 POJ  O10  C08  N09  123.91  3.000
 POJ  N09  C08  N07  112.09  3.000
 POJ  O10  C08  N07  124.01  3.000
 POJ  H7   C15  C16  118.52  3.000
 POJ  H7   C15  C14  120.78  3.000
 POJ  C16  C15  C14  120.70  3.000
 POJ  H8   C16  C15  118.88  3.000
 POJ  H8   C16  C11  121.21  3.000
 POJ  C15  C16  C11  119.92  3.000
 POJ  H10  C21  H9   108.43  3.000
 POJ  H10  C21  N18  111.74  3.000
 POJ  H9   C21  N18  111.01  3.000
 POJ  H10  C21  C22  109.75  3.000
 POJ  H9   C21  C22  113.39  3.000
 POJ  N18  C21  C22  102.48  3.000
 POJ  H12  C22  H11  107.72  3.000
 POJ  H12  C22  C23  110.96  3.000
 POJ  H11  C22  C23  113.11  3.000
 POJ  H12  C22  C21  110.67  3.000
 POJ  H11  C22  C21  111.75  3.000
 POJ  C23  C22  C21  102.64  3.000
 POJ  H14  C23  H13  107.83  3.000
 POJ  H14  C23  C24  112.75  3.000
 POJ  H13  C23  C24  109.57  3.000
 POJ  H14  C23  C22  112.76  3.000
 POJ  H13  C23  C22  109.86  3.000
 POJ  C24  C23  C22  104.03  3.000
 POJ  H15  C24  N18  111.07  3.000
 POJ  H15  C24  C25  108.17  3.000
 POJ  N18  C24  C25  109.51  3.000
 POJ  H15  C24  C23  110.56  3.000
 POJ  N18  C24  C23  102.32  3.000
 POJ  C25  C24  C23  115.13  3.000
 POJ  H17  C25  H16  106.42  3.000
 POJ  H17  C25  N26  111.85  3.000
 POJ  H16  C25  N26  107.09  3.000
 POJ  H17  C25  C24  109.35  3.000
 POJ  H16  C25  C24  108.08  3.000
 POJ  N26  C25  C24  113.69  3.000
 POJ  H19  C27  H18  106.96  3.000
 POJ  H19  C27  N26  111.55  3.000
 POJ  H18  C27  N26  109.25  3.000
 POJ  H19  C27  C28  109.48  3.000
 POJ  H18  C27  C28  108.82  3.000
 POJ  N26  C27  C28  110.68  3.000
 POJ  H21  C28  H20  107.87  3.000
 POJ  H21  C28  O29  110.42  3.000
 POJ  H20  C28  O29  107.58  3.000
 POJ  H21  C28  C27  109.45  3.000
 POJ  H20  C28  C27  110.01  3.000
 POJ  O29  C28  C27  111.44  3.000
 POJ  H23  C30  H22  107.87  3.000
 POJ  H23  C30  O29  110.37  3.000
 POJ  H22  C30  O29  107.57  3.000
 POJ  H23  C30  C31  109.16  3.000
 POJ  H22  C30  C31  109.86  3.000
 POJ  O29  C30  C31  111.91  3.000
 POJ  H25  C31  H24  107.20  3.000
 POJ  H25  C31  N26  111.73  3.000
 POJ  H24  C31  N26  110.07  3.000
 POJ  H25  C31  C30  109.74  3.000
 POJ  H24  C31  C30  107.69  3.000
 POJ  N26  C31  C30  110.28  3.000
 POJ  H26  N07  C08  117.33  3.000
 POJ  H26  N07  C05  114.33  3.000
 POJ  C08  N07  C05  128.19  3.000
 POJ  H27  N09  C08  117.37  3.000
 POJ  H27  N09  C11  114.59  3.000
 POJ  C08  N09  C11  128.04  3.000
 POJ  S17  N18  C24  119.22  3.000
 POJ  S17  N18  C21  118.29  3.000
 POJ  C24  N18  C21  112.29  3.000
 POJ  C31  N26  C27  109.88  3.000
 POJ  C31  N26  C25  113.99  3.000
 POJ  C27  N26  C25  110.20  3.000
 POJ  C30  O29  C28  110.40  3.000
 POJ  O20  S17  O19  119.82  3.000
 POJ  O19  S17  N18  107.25  3.000
 POJ  O20  S17  N18  106.72  3.000
 POJ  O19  S17  C14  108.21  3.000
 POJ  O20  S17  C14  107.73  3.000
 POJ  N18  S17  C14  106.39  3.000
 POJ  F35  C32  F34  106.97  3.000
 POJ  F34  C32  F33  106.06  3.000
 POJ  F35  C32  F33  106.84  3.000
 POJ  F34  C32  C02  111.81  3.000
 POJ  F33  C32  C02  111.93  3.000
 POJ  F35  C32  C02  112.82  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
 POJ  CONST_01  C11  C16  C15  C14     0.00   0.0  0
 POJ  CONST_02  C11  C12  C13  C14     0.00   0.0  0
 POJ  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 POJ  CONST_04  C15  C16  C11  C12     0.00   0.0  0
 POJ  CONST_05  C16  C15  C14  C13     0.00   0.0  0
 POJ  CONST_06  C16  C11  C12  C13     0.00   0.0  0
 POJ  CONST_07  C04  C05  C06  C01     0.00   0.0  0
 POJ  CONST_08  C04  C03  C02  C01     0.00   0.0  0
 POJ  CONST_09  C05  C04  C03  C02     0.00   0.0  0
 POJ  CONST_10  C05  C06  C01  C02     0.00   0.0  0
 POJ  CONST_11  C06  C05  C04  C03     0.00   0.0  0
 POJ  CONST_12  C06  C01  C02  C03     0.00   0.0  0
 POJ  CONST_13  S17  C14  C13  C12   180.00   0.0  0
 POJ  CONST_14  N09  C11  C12  C13   180.00   0.0  0
 POJ  CONST_15  N07  C05  C06  C01   180.00   0.0  0
 POJ  CONST_16  N07  C05  C04  C03   180.00   0.0  0
 POJ  CONST_17  C32  C02  C03  C04   180.00   0.0  0
 POJ  CONST_18  C32  C02  C01  C06   180.00   0.0  0
 POJ  CONST_19  N09  C11  C16  C15   180.00   0.0  0
 POJ  CONST_20  S17  C14  C15  C16   180.00   0.0  0
 POJ  CONST_21  H8   C16  C15  C14   180.00   0.0  0
 POJ  CONST_22  H1   C12  C13  C14   180.00   0.0  0
 POJ  CONST_23  H7   C15  C16  C11   180.00   0.0  0
 POJ  CONST_24  H2   C13  C12  C11   180.00   0.0  0
 POJ  CONST_25  H4   C03  C02  C01   180.00   0.0  0
 POJ  CONST_26  H5   C04  C03  C02   180.00   0.0  0
 POJ  CONST_27  H6   C06  C01  C02   180.00   0.0  0
 POJ  CONST_28  H3   C01  C02  C03   180.00   0.0  0
 POJ  CONST_29  C08  N09  C11  C12   180.00   0.0  0
 POJ  CONST_30  C08  N07  C05  C04     0.00   0.0  0
 POJ  CONST_31  C08  N07  C05  C06   180.00   0.0  0
 POJ  CONST_32  C16  C11  N09  C08     0.00   0.0  0
 POJ  CONST_33  H27  N09  C11  C12     0.00   0.0  0
 POJ  CONST_34  H26  N07  C05  C04   180.00   0.0  0
 POJ  CONST_35  O10  C08  N09  C11     0.00   0.0  0
 POJ  CONST_36  O10  C08  N07  C05     0.00   0.0  0
 POJ  CONST_37  N07  C08  N09  C11   180.00   0.0  0
 POJ  CONST_38  N09  C08  N07  C05   180.00   0.0  0
 POJ  Var_01    C24  C23  C22  C21   -40.28  30.0  1
 POJ  Var_02    C24  N18  C21  C22   -19.07  30.0  1
 POJ  Var_03    N18  C21  C22  C23    35.84  30.0  1
 POJ  Var_04    C30  C31  N26  C27    55.05  30.0  1
 POJ  Var_05    C31  N26  C27  C28   -55.40  30.0  1
 POJ  Var_06    C31  C30  O29  C28    57.87  30.0  1
 POJ  Var_07    O29  C28  C27  N26    57.11  30.0  1
 POJ  Var_08    O29  C30  C31  N26   -56.97  30.0  1
 POJ  Var_09    C21  N18  S17  C14    68.14  30.0  1
 POJ  Var_10    N18  S17  C14  C13    88.00  30.0  1
 POJ  Var_11    C27  N26  C25  C24  -173.57  30.0  3
 POJ  Var_12    H20  C28  O29  C30  -178.38  30.0  1
 POJ  Var_13    F35  C32  C02  C01   175.16  30.0  2

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
 POJ  chir_01  C24  C25  N18  C23  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
 POJ  plan-1  C14  0.020
 POJ  plan-1  C11  0.020
 POJ  plan-1  C12  0.020
 POJ  plan-1  C13  0.020
 POJ  plan-1  C15  0.020
 POJ  plan-1  C16  0.020
 POJ  plan-1  N09  0.020
 POJ  plan-1  S17  0.020
 POJ  plan-1  H1   0.020
 POJ  plan-1  H2   0.020
 POJ  plan-1  H7   0.020
 POJ  plan-1  H8   0.020
 POJ  plan-2  C01  0.020
 POJ  plan-2  C02  0.020
 POJ  plan-2  C03  0.020
 POJ  plan-2  C04  0.020
 POJ  plan-2  C05  0.020
 POJ  plan-2  C06  0.020
 POJ  plan-2  N07  0.020
 POJ  plan-2  H3   0.020
 POJ  plan-2  H4   0.020
 POJ  plan-2  H5   0.020
 POJ  plan-2  H6   0.020
 POJ  plan-2  C32  0.020
 POJ  plan-3  C11  0.020
 POJ  plan-3  C05  0.020
 POJ  plan-3  C08  0.020
 POJ  plan-3  N07  0.020
 POJ  plan-3  N09  0.020
 POJ  plan-3  O10  0.020
 POJ  plan-3  H26  0.020
 POJ  plan-3  H27  0.020

