# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 09:31:06 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: (4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-1-[(1-methylcyclopropyl)carbonyl]-4-{[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(CC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(CC3)C=N)[S](=O)(=O)c4ccc(OCC(F)(F)F)cc4C(F)(F)F
#
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
 8PW  8PW  (4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-1-[(1-methylcyclopropyl)carbonyl]-4-{[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide  ligand  63  38  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8PW
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
 8PW  O26   O  O     0  -0.471  -3.9944   2.9315  -0.6457
 8PW  C5    C  C     0   0.572  -2.8220   2.6496  -0.8351
 8PW  C8    C  CT    0  -0.165  -1.7150   3.6636  -0.7520
 8PW  C16   C  CH2   0  -0.484  -1.8827   4.7450   0.2644
 8PW  C17   C  CH2   0  -0.481  -0.8749   3.6615   0.4968
 8PW  C38   C  CH3   0  -0.658  -1.0713   4.0223  -2.0734
 8PW  N2    N  NT    0  -0.465  -2.4695   1.3847  -1.1594
 8PW  C7    C  CH1   0  -0.235  -3.4829   0.3516  -1.1691
 8PW  C12   C  C     0   0.595  -4.0643   0.1550   0.2304
 8PW  N14   N  NH1   0  -0.671  -5.3323  -0.2918   0.2454
 8PW  C13   C  CT    0   0.121  -6.0070  -0.6272   1.4481
 8PW  C18   C  C1    0  -0.035  -6.5518   0.4914   2.2463
 8PW  N19   N  N     0  -0.536  -6.4717   1.6933   1.8697
 8PW  C23   C  CH2   0  -0.487  -6.8098  -1.9064   1.4458
 8PW  C24   C  CH2   0  -0.464  -5.5365  -1.8411   2.2067
 8PW  O27   O  O     0  -0.471  -3.3753   0.2858   1.2244
 8PW  C11   C  CH2   0  -0.464  -2.7088  -0.9073  -1.5803
 8PW  C10   C  CH2   0  -0.242  -1.1165   0.8623  -1.2607
 8PW  C3    C  CH1   0  -0.478  -1.3205  -0.6283  -1.0119
 8PW  S1    S  S     0   1.215  -0.0857  -1.6629  -1.8037
 8PW  O20   O  OS    0  -0.648  -0.4179  -3.0564  -1.5457
 8PW  O21   O  OS    0  -0.647   0.0318  -1.2331  -3.1952
 8PW  C6    C  CR6   0  -0.205   1.4392  -1.2191  -0.9850
 8PW  C4    C  CR6   0  -0.143   1.9093  -1.7510   0.2306
 8PW  C9    C  CT    0   1.071   1.2202  -2.8544   0.9992
 8PW  F28   F  F     0  -0.296   1.7375  -2.9925   2.2226
 8PW  F29   F  F     0  -0.307  -0.0840  -2.6206   1.1719
 8PW  F30   F  F     0  -0.299   1.3548  -4.0322   0.3913
 8PW  C25   C  CR16  0  -0.385   3.1002  -1.2842   0.7465
 8PW  C22   C  CR16  0  -0.214   2.1832  -0.2413  -1.6271
 8PW  C37   C  CR16  0  -0.356   3.3753   0.2312  -1.1034
 8PW  C35   C  CR6   0   0.452   3.8372  -0.2934   0.0926
 8PW  O36   O  O2    0  -0.465   4.9709   0.0733   0.6998
 8PW  C31   C  CH2   0  -0.384   5.7775   1.0579   0.1005
 8PW  C15   C  CT    0   0.994   6.9615   1.2498   1.0208
 8PW  F34   F  F     0  -0.303   7.6592   0.1228   1.1801
 8PW  F32   F  F     0  -0.305   7.7860   2.1714   0.5154
 8PW  F33   F  F     0  -0.303   6.5888   1.6589   2.2359
 8PW  H161  H  HCH2  0   0.256  -1.5254   5.7328   0.0020
 8PW  H162  H  HCH2  0   0.256  -2.7778   4.7439   0.8725
 8PW  H171  H  HCH2  0   0.259  -1.0928   2.9265   1.2632
 8PW  H172  H  HCH2  0   0.259   0.1784   3.8921   0.3902
 8PW  H381  H  HCH3  0   0.240  -1.8070   4.4360  -2.7645
 8PW  H382  H  HCH3  0   0.240  -0.3000   4.7774  -1.9209
 8PW  H383  H  HCH3  0   0.242  -0.5970   3.1708  -2.5610
 8PW  H7    H  HCH1  0   0.298  -4.2692   0.5699  -1.8949
 8PW  H101  H  HCH2  0   0.260  -0.7041   1.0427  -2.2566
 8PW  H102  H  HCH2  0   0.288  -0.4526   1.3121  -0.5251
 8PW  H111  H  HCH2  0   0.294  -3.1555  -1.8233  -1.1981
 8PW  H112  H  HCH2  0   0.290  -2.6811  -0.9731  -2.6692
 8PW  H14   H  HNH1  0   0.402  -5.8785  -0.2327  -0.5994
 8PW  H231  H  HCH2  0   0.269  -7.7459  -1.9100   1.9895
 8PW  H232  H  HCH2  0   0.277  -6.8269  -2.4630   0.5175
 8PW  H241  H  HCH2  0   0.272  -4.6732  -2.3587   1.8108
 8PW  H242  H  HCH2  0   0.267  -5.5770  -1.7999   3.2877
 8PW  H19   H  H     0   0.342  -6.9072   2.3016   2.5571
 8PW  H3    H  HCH1  0   0.331  -1.2824  -0.8454   0.0549
 8PW  H22   H  HCR6  0   0.307   1.8454   0.1705  -2.5672
 8PW  H25   H  HCR6  0   0.301   3.4970  -1.6750   1.6728
 8PW  H37   H  HCR6  0   0.312   3.9142   0.9919  -1.6500
 8PW  H311  H  HCH2  0   0.286   6.1382   0.7465  -0.8850
 8PW  H312  H  HCH2  0   0.286   5.2501   2.0111  -0.0044
 8PW  HXT   H  H     0   0.215  -7.0303   0.1775   3.1792

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
 8PW  O26  C5    double    1.221  0.020  1.221
 8PW  C5   C8    single    1.504  0.020  1.504
 8PW  C5   N2    single    1.353  0.020  1.353
 8PW  C8   C16   single    1.494  0.020  1.494
 8PW  C8   C17   single    1.505  0.020  1.505
 8PW  C8   C38   single    1.513  0.020  1.513
 8PW  C16  C17   single    1.498  0.020  1.498
 8PW  N2   C7    single    1.447  0.020  1.447
 8PW  N2   C10   single    1.454  0.020  1.454
 8PW  C7   C12   single    1.528  0.020  1.528
 8PW  C7   C11   single    1.534  0.020  1.534
 8PW  C12  N14   single    1.345  0.020  1.345
 8PW  C12  O27   double    1.217  0.020  1.217
 8PW  N14  C13   single    1.419  0.020  1.419
 8PW  C13  C18   single    1.478  0.020  1.478
 8PW  C18  HXT   single    0.930  0.020  1.080
 8PW  C13  C23   single    1.510  0.020  1.510
 8PW  C13  C24   single    1.507  0.020  1.507
 8PW  C18  N19   double    1.262  0.020  1.262
 8PW  N19  H19   single    0.890  0.020  1.040
 8PW  C23  C24   single    1.485  0.020  1.485
 8PW  C11  C3    single    1.526  0.020  1.526
 8PW  C10  C3    single    1.525  0.020  1.525
 8PW  C3   S1    single    1.795  0.020  1.795
 8PW  S1   O20   double    1.456  0.020  1.456
 8PW  S1   O21   double    1.461  0.020  1.461
 8PW  S1   C6    single    1.787  0.020  1.787
 8PW  C6   C4    aromatic  1.408  0.020  1.408
 8PW  C6   C22   aromatic  1.386  0.020  1.386
 8PW  C4   C9    single    1.511  0.020  1.511
 8PW  C4   C25   aromatic  1.379  0.020  1.379
 8PW  C9   F28   single    1.335  0.020  1.335
 8PW  C9   F29   single    1.336  0.020  1.336
 8PW  C9   F30   single    1.332  0.020  1.332
 8PW  C25  C35   aromatic  1.397  0.020  1.397
 8PW  C22  C37   aromatic  1.385  0.020  1.385
 8PW  C37  C35   aromatic  1.385  0.020  1.385
 8PW  C35  O36   single    1.337  0.020  1.337
 8PW  O36  C31   single    1.407  0.020  1.407
 8PW  C31  C15   single    1.512  0.020  1.512
 8PW  C15  F34   single    1.335  0.020  1.335
 8PW  C15  F32   single    1.336  0.020  1.336
 8PW  C15  F33   single    1.335  0.020  1.335
 8PW  C16  H161  single    0.970  0.020  1.090
 8PW  C16  H162  single    0.970  0.020  1.090
 8PW  C17  H171  single    0.970  0.020  1.090
 8PW  C17  H172  single    0.970  0.020  1.090
 8PW  C38  H381  single    0.970  0.020  1.090
 8PW  C38  H382  single    0.970  0.020  1.090
 8PW  C38  H383  single    0.970  0.020  1.090
 8PW  C7   H7    single    0.970  0.020  1.090
 8PW  C10  H101  single    0.970  0.020  1.090
 8PW  C10  H102  single    0.970  0.020  1.090
 8PW  C11  H111  single    0.970  0.020  1.090
 8PW  C11  H112  single    0.970  0.020  1.090
 8PW  N14  H14   single    0.860  0.020  1.020
 8PW  C23  H231  single    0.970  0.020  1.090
 8PW  C23  H232  single    0.970  0.020  1.090
 8PW  C24  H241  single    0.970  0.020  1.090
 8PW  C24  H242  single    0.970  0.020  1.090
 8PW  C3   H3    single    0.970  0.020  1.090
 8PW  C22  H22   single    0.930  0.020  1.080
 8PW  C25  H25   single    0.930  0.020  1.080
 8PW  C37  H37   single    0.930  0.020  1.080
 8PW  C31  H311  single    0.970  0.020  1.090
 8PW  C31  H312  single    0.970  0.020  1.090

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
 8PW  N2    C5   C8    116.88  3.000
 8PW  N2    C5   O26   120.23  3.000
 8PW  C8    C5   O26   122.88  3.000
 8PW  C38   C8   C17   119.18  3.000
 8PW  C38   C8   C16   118.07  3.000
 8PW  C17   C8   C16    59.93  3.000
 8PW  C38   C8   C5    115.14  3.000
 8PW  C17   C8   C5    117.12  3.000
 8PW  C16   C8   C5    116.31  3.000
 8PW  H162  C16  H161  114.21  3.000
 8PW  H162  C16  C17   117.95  3.000
 8PW  H161  C16  C17   118.39  3.000
 8PW  H162  C16  C8    118.33  3.000
 8PW  H161  C16  C8    117.29  3.000
 8PW  C17   C16  C8     60.42  3.000
 8PW  H172  C17  H171  114.16  3.000
 8PW  H172  C17  C16   119.01  3.000
 8PW  H171  C17  C16   117.70  3.000
 8PW  H172  C17  C8    117.43  3.000
 8PW  H171  C17  C8    118.38  3.000
 8PW  C16   C17  C8     59.65  3.000
 8PW  H383  C38  H382  107.21  3.000
 8PW  H383  C38  H381  107.85  3.000
 8PW  H382  C38  H381  107.65  3.000
 8PW  H383  C38  C8    112.99  3.000
 8PW  H382  C38  C8    110.06  3.000
 8PW  H381  C38  C8    110.87  3.000
 8PW  C10   N2   C7    113.25  3.000
 8PW  C10   N2   C5    126.53  3.000
 8PW  C7    N2   C5    119.12  3.000
 8PW  H7    C7   C11   110.44  3.000
 8PW  H7    C7   C12   111.13  3.000
 8PW  C11   C7   C12   109.38  3.000
 8PW  H7    C7   N2    111.47  3.000
 8PW  C11   C7   N2    103.55  3.000
 8PW  C12   C7   N2    110.62  3.000
 8PW  O27   C12  N14   124.10  3.000
 8PW  O27   C12  C7    121.27  3.000
 8PW  N14   C12  C7    114.32  3.000
 8PW  H14   N14  C13   117.81  3.000
 8PW  H14   N14  C12   118.84  3.000
 8PW  C13   N14  C12   122.44  3.000
 8PW  C24   C13  C23    58.96  3.000
 8PW  C24   C13  C18   116.92  3.000
 8PW  C23   C13  C18   116.47  3.000
 8PW  C24   C13  N14   117.95  3.000
 8PW  C23   C13  N14   116.85  3.000
 8PW  C18   C13  N14   117.00  3.000
 8PW  HXT   C18  N19   123.73  3.000
 8PW  N19   C18  C13   122.42  3.000
 8PW  HXT   C18  C13   113.85  3.000
 8PW  H19   N19  C18   109.94  3.000
 8PW  H232  C23  H231  114.54  3.000
 8PW  H232  C23  C24   118.40  3.000
 8PW  H231  C23  C24   118.97  3.000
 8PW  H232  C23  C13   116.44  3.000
 8PW  H231  C23  C13   117.50  3.000
 8PW  C24   C23  C13    60.40  3.000
 8PW  H242  C24  H241  114.43  3.000
 8PW  H242  C24  C23   118.77  3.000
 8PW  H241  C24  C23   118.41  3.000
 8PW  H242  C24  C13   117.42  3.000
 8PW  H241  C24  C13   116.77  3.000
 8PW  C23   C24  C13    60.63  3.000
 8PW  H112  C11  H111  108.07  3.000
 8PW  H112  C11  C3    111.07  3.000
 8PW  H111  C11  C3    113.36  3.000
 8PW  H112  C11  C7    109.25  3.000
 8PW  H111  C11  C7    112.92  3.000
 8PW  C3    C11  C7    102.08  3.000
 8PW  H102  C10  H101  108.51  3.000
 8PW  H102  C10  C3    112.05  3.000
 8PW  H101  C10  C3    111.13  3.000
 8PW  H102  C10  N2    111.85  3.000
 8PW  H101  C10  N2    110.82  3.000
 8PW  C3    C10  N2    102.44  3.000
 8PW  H3    C3   S1    107.04  3.000
 8PW  H3    C3   C10   110.48  3.000
 8PW  S1    C3   C10   113.54  3.000
 8PW  H3    C3   C11   111.11  3.000
 8PW  S1    C3   C11   110.87  3.000
 8PW  C10   C3   C11   103.87  3.000
 8PW  C6    S1   O21   107.14  3.000
 8PW  C6    S1   O20   110.57  3.000
 8PW  O21   S1   O20   117.95  3.000
 8PW  C6    S1   C3    103.99  3.000
 8PW  O21   S1   C3    107.81  3.000
 8PW  O20   S1   C3    108.46  3.000
 8PW  C22   C6   C4    119.17  3.000
 8PW  C22   C6   S1    114.89  3.000
 8PW  C4    C6   S1    125.93  3.000
 8PW  C25   C4   C9    116.78  3.000
 8PW  C25   C4   C6    118.91  3.000
 8PW  C9    C4   C6    124.26  3.000
 8PW  F30   C9   F29   108.20  3.000
 8PW  F30   C9   F28   106.70  3.000
 8PW  F29   C9   F28   106.12  3.000
 8PW  F30   C9   C4    111.56  3.000
 8PW  F29   C9   C4    112.53  3.000
 8PW  F28   C9   C4    111.40  3.000
 8PW  H25   C25  C35   117.64  3.000
 8PW  H25   C25  C4    121.01  3.000
 8PW  C35   C25  C4    121.35  3.000
 8PW  H22   C22  C37   117.90  3.000
 8PW  H22   C22  C6    120.27  3.000
 8PW  C37   C22  C6    121.82  3.000
 8PW  H37   C37  C35   122.48  3.000
 8PW  H37   C37  C22   118.56  3.000
 8PW  C35   C37  C22   118.96  3.000
 8PW  O36   C35  C37   124.81  3.000
 8PW  O36   C35  C25   115.41  3.000
 8PW  C37   C35  C25   119.78  3.000
 8PW  C31   O36  C35   118.98  3.000
 8PW  H312  C31  H311  108.68  3.000
 8PW  H312  C31  C15   108.98  3.000
 8PW  H311  C31  C15   109.03  3.000
 8PW  H312  C31  O36   111.97  3.000
 8PW  H311  C31  O36   111.92  3.000
 8PW  C15   C31  O36   106.17  3.000
 8PW  F33   C15  F32   107.77  3.000
 8PW  F33   C15  F34   107.21  3.000
 8PW  F32   C15  F34   107.76  3.000
 8PW  F33   C15  C31   111.98  3.000
 8PW  F32   C15  C31   109.92  3.000
 8PW  F34   C15  C31   112.01  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
 8PW  CONST_01  C35   C25  C4   C6      0.00   0.0  0
 8PW  CONST_02  C35   C37  C22  C6      0.00   0.0  0
 8PW  CONST_03  C37   C22  C6   C4      0.00   0.0  0
 8PW  CONST_04  C37   C35  C25  C4      0.00   0.0  0
 8PW  CONST_05  C22   C6   C4   C25     0.00   0.0  0
 8PW  CONST_06  C22   C37  C35  C25     0.00   0.0  0
 8PW  CONST_07  C25   C4   C6   S1    180.00   0.0  0
 8PW  CONST_08  C37   C22  C6   S1    180.00   0.0  0
 8PW  CONST_09  O36   C35  C25  C4    180.00   0.0  0
 8PW  CONST_10  C22   C6   C4   C9    180.00   0.0  0
 8PW  CONST_11  C35   C25  C4   C9    180.00   0.0  0
 8PW  CONST_12  O36   C35  C37  C22   180.00   0.0  0
 8PW  CONST_13  C7    N2   C5   C8    180.00   0.0  0
 8PW  CONST_14  C10   N2   C5   C8      0.00   0.0  0
 8PW  CONST_15  H25   C25  C4   C6    180.00   0.0  0
 8PW  CONST_16  H37   C37  C22  C6    180.00   0.0  0
 8PW  CONST_17  H22   C22  C6   C4    180.00   0.0  0
 8PW  CONST_18  C7    N2   C5   O26     0.00   0.0  0
 8PW  CONST_19  C10   N2   C5   O26   180.00   0.0  0
 8PW  CONST_20  C13   N14  C12  C7    180.00   0.0  0
 8PW  CONST_21  O27   C12  N14  C13     0.00   0.0  0
 8PW  Var_01    C3    C10  N2   C7    -12.68  30.0  1
 8PW  Var_02    C17   C16  C8   C5    107.54  30.0  1
 8PW  Var_03    N2    C5   C8   C16  -146.81  30.0  2
 8PW  Var_04    C24   C23  C13  N14   107.96  30.0  1
 8PW  Var_05    C4    C6   S1   C3     84.50  30.0  2
 8PW  Var_06    H171  C17  C16  C8   -108.34  30.0  1
 8PW  Var_07    H241  C24  C23  C13  -106.45  30.0  1
 8PW  Var_08    C23   C13  N14  C12  -135.88  30.0  3
 8PW  Var_09    F28   C9   C4   C6   -168.52  30.0  2
 8PW  Var_10    H381  C38  C8   C16   -83.96  30.0  3
 8PW  Var_11    C15   C31  O36  C35   179.73  30.0  3
 8PW  Var_12    F34   C15  C31  O36    59.91  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
 8PW  chir_02  C7   N2   C12  C11  positiv
 8PW  chir_04  C3   C11  C10  S1   positiv
 8PW  chir_05  C8   C16  C17  C38  both
 8PW  chir_06  C13  C18  C23  C24  both

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
 8PW  plan-1  O26  0.020
 8PW  plan-1  C5   0.020
 8PW  plan-1  C8   0.020
 8PW  plan-1  N2   0.020
 8PW  plan-1  C7   0.020
 8PW  plan-1  C10  0.020
 8PW  plan-2  C7   0.020
 8PW  plan-2  C12  0.020
 8PW  plan-2  N14  0.020
 8PW  plan-2  C13  0.020
 8PW  plan-2  O27  0.020
 8PW  plan-2  H14  0.020
 8PW  plan-3  S1   0.020
 8PW  plan-3  C6   0.020
 8PW  plan-3  C4   0.020
 8PW  plan-3  C9   0.020
 8PW  plan-3  C25  0.020
 8PW  plan-3  C22  0.020
 8PW  plan-3  C37  0.020
 8PW  plan-3  C35  0.020
 8PW  plan-3  O36  0.020
 8PW  plan-3  H22  0.020
 8PW  plan-3  H25  0.020
 8PW  plan-3  H37  0.020
 8PW  plan-4  C13  0.020
 8PW  plan-4  C18  0.020
 8PW  plan-4  N19  0.020
 8PW  plan-4  H19  0.020
 8PW  plan-4  HXT  0.020

