# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:16:10 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-3-hydroxybutan-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CC2)c3scc(CC(C)(C)C)c3
#
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
 957  957  N-[(2S,3R)-1-(3,5-difluorophenyl)-4-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-3-hydroxybutan-2-yl]acetamide  ligand  63  31  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_957
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
 957  C1    C  CH3   0  -0.772  -0.7767   2.5208   0.4839
 957  C2    C  C     0   0.532  -1.3335   1.4005  -0.3606
 957  N3    N  NH1   0  -0.638  -1.7913   0.3406   0.3297
 957  C4    C  CH1   0  -0.101  -2.2977  -0.8917  -0.2444
 957  C5    C  CH1   0   0.022  -1.2019  -1.6615  -1.0060
 957  C6    C  CH2   0  -0.284   0.0241  -1.9051  -0.1378
 957  N7    N  NH1   0  -0.626   1.0950  -2.4838  -0.9242
 957  C8    C  CT    0   0.117   2.3690  -2.4844  -0.2710
 957  C9    C  CR5   0  -0.127   3.0010  -1.1451  -0.2931
 957  C10   C  CR15  0  -0.311   3.9296  -0.5829   0.5290
 957  C11   C  CR5   0   0.237   4.3289   0.7318   0.1342
 957  C12   C  CR15  0  -0.566   3.6601   1.1356  -0.9831
 957  S13   S  S2    0   0.214   2.5720  -0.0595  -1.5639
 957  C14   C  CH2   0  -0.482   5.3429   1.5584   0.8651
 957  C15   C  CT    0  -0.086   6.8221   1.2722   0.5187
 957  C16   C  CH3   0  -0.643   7.1937  -0.1754   0.8367
 957  C17   C  CH3   0  -0.636   7.0892   1.5595  -0.9573
 957  C18   C  CH3   0  -0.641   7.6822   2.2036   1.3750
 957  O19   O  O     0  -0.499  -1.3411   1.4645  -1.5826
 957  C20   C  CH2   0  -0.528  -3.5554  -0.6793  -1.1039
 957  C21   C  CR6   0   0.181  -4.6217   0.0613  -0.3521
 957  C22   C  CR16  0  -0.490  -4.7943   1.4310  -0.5286
 957  C23   C  CR6   0   0.561  -5.7650   2.0846   0.2050
 957  C24   C  CR16  0  -0.575  -6.5796   1.4406   1.1159
 957  C25   C  CR6   0   0.560  -6.3808   0.0813   1.2673
 957  C26   C  CR16  0  -0.479  -5.4270  -0.6198   0.5582
 957  F27   F  F     0  -0.311  -5.9290   3.4037   0.0298
 957  F28   F  F     0  -0.311  -7.1552  -0.5801   2.1391
 957  O29   O  OH1   0  -0.663  -1.7073  -2.8737  -1.5261
 957  C30   C  CH2   0  -0.490   3.2474  -3.6889  -0.4474
 957  C31   C  CH2   0  -0.494   2.6458  -3.3983   0.8946
 957  H1    H  HCH3  0   0.250  -0.9841   2.4151   1.5472
 957  H1A   H  HCH3  0   0.263   0.3060   2.5559   0.3511
 957  H1B   H  HCH3  0   0.263  -1.1776   3.4732   0.1412
 957  HN3   H  HNH1  0   0.404  -1.7477   0.3844   1.3334
 957  H4    H  HCH1  0   0.264  -2.5902  -1.4989   0.6188
 957  H5    H  HCH1  0   0.236  -0.8924  -1.0754  -1.8741
 957  H6    H  HCH2  0   0.238   0.3765  -0.9531   0.2606
 957  H6A   H  HCH2  0   0.209  -0.2551  -2.5197   0.7342
 957  HN7   H  HNH1  0   0.354   0.8461  -3.4112  -1.2411
 957  H10   H  HCR5  0   0.246   4.3244  -1.0787   1.4062
 957  H12   H  HCR5  0   0.275   3.7399   2.0883  -1.4859
 957  H14   H  HCH2  0   0.235   5.1500   2.6172   0.6687
 957  H14A  H  HCH2  0   0.234   5.2104   1.4164   1.9428
 957  H16   H  HCH3  0   0.228   6.6429  -0.8857   0.2184
 957  H16A  H  HCH3  0   0.224   8.2581  -0.3427   0.6581
 957  H16B  H  HCH3  0   0.219   6.9920  -0.4164   1.8831
 957  H17   H  HCH3  0   0.218   6.8417   2.5935  -1.2091
 957  H17A  H  HCH3  0   0.222   8.1436   1.4034  -1.1959
 957  H17B  H  HCH3  0   0.228   6.5018   0.9104  -1.6082
 957  H18   H  HCH3  0   0.221   7.5178   2.0276   2.4408
 957  H18A  H  HCH3  0   0.225   8.7449   2.0506   1.1748
 957  H18B  H  HCH3  0   0.221   7.4548   3.2528   1.1727
 957  H20   H  HCH2  0   0.262  -3.2956  -0.1449  -2.0166
 957  H20A  H  HCH2  0   0.265  -3.9328  -1.6584  -1.3998
 957  H22   H  HCR6  0   0.272  -4.1817   1.9803  -1.2318
 957  H24   H  HCR6  0   0.300  -7.3379   1.9712   1.6760
 957  H26   H  HCR6  0   0.274  -5.3136  -1.6863   0.7095
 957  HO29  H  HOH1  0   0.445  -1.9686  -3.4390  -0.7897
 957  H30   H  HCH2  0   0.261   2.8555  -4.5245  -1.0166
 957  H30A  H  HCH2  0   0.259   4.3077  -3.5170  -0.5826
 957  H31   H  HCH2  0   0.253   3.2960  -3.0687   1.6956
 957  H31A  H  HCH2  0   0.263   1.8251  -4.0241   1.2240

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
 957  C2   C1    single    1.509  0.020  1.509
 957  C1   H1    single    0.970  0.020  1.090
 957  C1   H1A   single    0.970  0.020  1.090
 957  C1   H1B   single    0.970  0.020  1.090
 957  O19  C2    double    1.224  0.020  1.224
 957  C2   N3    single    1.345  0.020  1.345
 957  N3   C4    single    1.451  0.020  1.451
 957  N3   HN3   single    0.860  0.020  1.020
 957  C4   C20   single    1.538  0.020  1.538
 957  C4   C5    single    1.541  0.020  1.541
 957  C4   H4    single    0.970  0.020  1.090
 957  C6   C5    single    1.522  0.020  1.522
 957  C5   O29   single    1.413  0.020  1.413
 957  C5   H5    single    0.970  0.020  1.090
 957  C6   N7    single    1.449  0.020  1.449
 957  C6   H6    single    0.970  0.020  1.090
 957  C6   H6A   single    0.970  0.020  1.090
 957  C8   N7    single    1.432  0.020  1.432
 957  N7   HN7   single    0.890  0.020  1.040
 957  C9   C8    single    1.481  0.020  1.481
 957  C30  C8    single    1.501  0.020  1.501
 957  C8   C31   single    1.507  0.020  1.507
 957  S13  C9    aromatic  1.726  0.020  1.726
 957  C9   C10   aromatic  1.362  0.020  1.362
 957  C11  C10   aromatic  1.430  0.020  1.430
 957  C10  H10   single    0.930  0.020  1.080
 957  C12  C11   aromatic  1.363  0.020  1.363
 957  C14  C11   single    1.499  0.020  1.499
 957  C12  S13   aromatic  1.718  0.020  1.718
 957  C12  H12   single    0.930  0.020  1.080
 957  C14  C15   single    1.546  0.020  1.546
 957  C14  H14   single    0.970  0.020  1.090
 957  C14  H14A  single    0.970  0.020  1.090
 957  C16  C15   single    1.528  0.020  1.528
 957  C18  C15   single    1.530  0.020  1.530
 957  C15  C17   single    1.527  0.020  1.527
 957  C16  H16   single    0.970  0.020  1.090
 957  C16  H16A  single    0.970  0.020  1.090
 957  C16  H16B  single    0.970  0.020  1.090
 957  C17  H17   single    0.970  0.020  1.090
 957  C17  H17A  single    0.970  0.020  1.090
 957  C17  H17B  single    0.970  0.020  1.090
 957  C18  H18   single    0.970  0.020  1.090
 957  C18  H18A  single    0.970  0.020  1.090
 957  C18  H18B  single    0.970  0.020  1.090
 957  C21  C20   single    1.500  0.020  1.500
 957  C20  H20   single    0.970  0.020  1.090
 957  C20  H20A  single    0.970  0.020  1.090
 957  C26  C21   aromatic  1.393  0.020  1.393
 957  C21  C22   aromatic  1.392  0.020  1.392
 957  C23  C22   aromatic  1.381  0.020  1.381
 957  C22  H22   single    0.930  0.020  1.080
 957  C24  C23   aromatic  1.381  0.020  1.381
 957  C23  F27   single    1.341  0.020  1.341
 957  C25  C24   aromatic  1.382  0.020  1.382
 957  C24  H24   single    0.930  0.020  1.080
 957  F28  C25   single    1.341  0.020  1.341
 957  C25  C26   aromatic  1.380  0.020  1.380
 957  C26  H26   single    0.930  0.020  1.080
 957  O29  HO29  single    0.850  0.020  0.980
 957  C30  C31   single    1.499  0.020  1.499
 957  C30  H30   single    0.970  0.020  1.090
 957  C30  H30A  single    0.970  0.020  1.090
 957  C31  H31   single    0.970  0.020  1.090
 957  C31  H31A  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
 957  H1B   C1   H1A   107.39  3.000
 957  H1B   C1   H1    108.80  3.000
 957  H1A   C1   H1    108.13  3.000
 957  H1B   C1   C2    109.71  3.000
 957  H1A   C1   C2    108.77  3.000
 957  H1    C1   C2    113.84  3.000
 957  O19   C2   N3    123.47  3.000
 957  N3    C2   C1    115.04  3.000
 957  O19   C2   C1    121.48  3.000
 957  HN3   N3   C4    116.56  3.000
 957  HN3   N3   C2    117.59  3.000
 957  C4    N3   C2    125.80  3.000
 957  H4    C4   C20   107.37  3.000
 957  H4    C4   C5    107.61  3.000
 957  C20   C4   C5    111.99  3.000
 957  H4    C4   N3    104.61  3.000
 957  C5    C4   N3    111.82  3.000
 957  C20   C4   N3    112.91  3.000
 957  H5    C5   O29   105.62  3.000
 957  H5    C5   C6    108.12  3.000
 957  O29   C5   C6    111.16  3.000
 957  H5    C5   C4    109.04  3.000
 957  O29   C5   C4    110.87  3.000
 957  C6    C5   C4    111.78  3.000
 957  H6A   C6   H6    106.23  3.000
 957  H6A   C6   N7    113.18  3.000
 957  H6    C6   N7    107.94  3.000
 957  H6A   C6   C5    109.65  3.000
 957  H6    C6   C5    109.21  3.000
 957  N7    C6   C5    110.47  3.000
 957  HN7   N7   C8    111.20  3.000
 957  HN7   N7   C6    110.76  3.000
 957  C8    N7   C6    114.22  3.000
 957  C31   C8   C30    59.79  3.000
 957  C31   C8   C9    118.79  3.000
 957  C30   C8   C9    118.30  3.000
 957  C31   C8   N7    121.11  3.000
 957  C30   C8   N7    117.87  3.000
 957  C9    C8   N7    111.87  3.000
 957  S13   C9   C10   110.76  3.000
 957  C10   C9   C8    130.95  3.000
 957  S13   C9   C8    118.28  3.000
 957  H10   C10  C11   122.91  3.000
 957  H10   C10  C9    123.30  3.000
 957  C11   C10  C9    113.79  3.000
 957  C14   C11  C12   124.63  3.000
 957  C14   C11  C10   124.16  3.000
 957  C12   C11  C10   111.21  3.000
 957  H12   C12  S13   120.20  3.000
 957  H12   C12  C11   127.34  3.000
 957  S13   C12  C11   112.45  3.000
 957  C12   S13  C9     91.79  3.000
 957  H14A  C14  H14   106.31  3.000
 957  H14A  C14  C15   108.20  3.000
 957  H14   C14  C15   107.92  3.000
 957  H14A  C14  C11   109.07  3.000
 957  H14   C14  C11   109.09  3.000
 957  C15   C14  C11   115.85  3.000
 957  C18   C15  C17   109.15  3.000
 957  C17   C15  C16   109.68  3.000
 957  C18   C15  C16   108.88  3.000
 957  C17   C15  C14   110.43  3.000
 957  C18   C15  C14   107.45  3.000
 957  C16   C15  C14   111.19  3.000
 957  H16B  C16  H16A  107.62  3.000
 957  H16B  C16  H16   107.81  3.000
 957  H16A  C16  H16   107.44  3.000
 957  H16B  C16  C15   111.31  3.000
 957  H16A  C16  C15   110.37  3.000
 957  H16   C16  C15   112.10  3.000
 957  H17B  C17  H17A  107.73  3.000
 957  H17B  C17  H17   107.68  3.000
 957  H17A  C17  H17   107.67  3.000
 957  H17B  C17  C15   111.75  3.000
 957  H17A  C17  C15   110.68  3.000
 957  H17   C17  C15   111.17  3.000
 957  H18B  C18  H18A  107.65  3.000
 957  H18B  C18  H18   107.70  3.000
 957  H18A  C18  H18   107.62  3.000
 957  H18B  C18  C15   111.35  3.000
 957  H18A  C18  C15   111.05  3.000
 957  H18   C18  C15   111.30  3.000
 957  H20A  C20  H20   107.21  3.000
 957  H20A  C20  C21   109.47  3.000
 957  H20   C20  C21   110.32  3.000
 957  H20A  C20  C4    108.10  3.000
 957  H20   C20  C4    109.93  3.000
 957  C21   C20  C4    111.67  3.000
 957  C26   C21  C22   119.50  3.000
 957  C22   C21  C20   120.69  3.000
 957  C26   C21  C20   119.80  3.000
 957  H22   C22  C23   120.17  3.000
 957  H22   C22  C21   120.78  3.000
 957  C23   C22  C21   119.04  3.000
 957  F27   C23  C24   118.21  3.000
 957  F27   C23  C22   118.82  3.000
 957  C24   C23  C22   122.96  3.000
 957  H24   C24  C25   121.76  3.000
 957  H24   C24  C23   121.75  3.000
 957  C25   C24  C23   116.49  3.000
 957  F28   C25  C26   118.86  3.000
 957  C26   C25  C24   122.87  3.000
 957  F28   C25  C24   118.26  3.000
 957  H26   C26  C25   120.06  3.000
 957  H26   C26  C21   120.80  3.000
 957  C25   C26  C21   119.13  3.000
 957  HO29  O29  C5    108.59  3.000
 957  H30A  C30  H30   114.25  3.000
 957  H30A  C30  C31   118.30  3.000
 957  H30   C30  C31   118.31  3.000
 957  H30A  C30  C8    117.41  3.000
 957  H30   C30  C8    117.93  3.000
 957  C31   C30  C8     60.30  3.000
 957  H31A  C31  H31   113.94  3.000
 957  H31A  C31  C30   117.66  3.000
 957  H31   C31  C30   118.69  3.000
 957  H31A  C31  C8    116.51  3.000
 957  H31   C31  C8    119.85  3.000
 957  C30   C31  C8     59.92  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
 957  CONST_01  C11  C12  S13  C9      0.00   0.0  0
 957  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 957  CONST_03  C12  S13  C9   C10     0.00   0.0  0
 957  CONST_04  S13  C12  C11  C10     0.00   0.0  0
 957  CONST_05  S13  C9   C10  C11     0.00   0.0  0
 957  CONST_06  C24  C25  C26  C21     0.00   0.0  0
 957  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 957  CONST_08  C25  C26  C21  C22     0.00   0.0  0
 957  CONST_09  C25  C24  C23  C22     0.00   0.0  0
 957  CONST_10  C26  C21  C22  C23     0.00   0.0  0
 957  CONST_11  C26  C25  C24  C23     0.00   0.0  0
 957  CONST_12  C12  S13  C9   C8    180.00   0.0  0
 957  CONST_13  C11  C10  C9   C8    180.00   0.0  0
 957  CONST_14  C14  C11  C10  C9    180.00   0.0  0
 957  CONST_15  C14  C11  C12  S13   180.00   0.0  0
 957  CONST_16  C25  C26  C21  C20   180.00   0.0  0
 957  CONST_17  C23  C22  C21  C20   180.00   0.0  0
 957  CONST_18  F28  C25  C26  C21   180.00   0.0  0
 957  CONST_19  F27  C23  C22  C21   180.00   0.0  0
 957  CONST_20  F28  C25  C24  C23   180.00   0.0  0
 957  CONST_21  F27  C23  C24  C25   180.00   0.0  0
 957  CONST_22  H10  C10  C9   C8      0.00   0.0  0
 957  CONST_23  H12  C12  S13  C9    180.00   0.0  0
 957  CONST_24  H26  C26  C21  C22   180.00   0.0  0
 957  CONST_25  H24  C24  C23  C22   180.00   0.0  0
 957  CONST_26  H22  C22  C23  C24   180.00   0.0  0
 957  CONST_27  C4   N3   C2   C1    180.00   0.0  0
 957  CONST_28  O19  C2   N3   C4      0.00   0.0  0
 957  CONST_29  HN3  N3   C2   C1      0.00   0.0  0
 957  Var_01    C31  C30  C8   C9    108.62  30.0  1
 957  Var_02    C30  C8   C9   C10   -62.45  30.0  2
 957  Var_03    H31  C31  C30  C8   -109.80  30.0  1
 957  Var_04    C26  C21  C20  C4    -79.75  30.0  3
 957  Var_05    C9   C8   N7   C6    -77.00  30.0  1
 957  Var_06    C15  C14  C11  C10    83.37  30.0  2
 957  Var_07    C8   N7   C6   C5    167.37  30.0  3
 957  Var_08    C16  C15  C14  C11   -60.43  30.0  3
 957  Var_09    H1   C1   C2   N3    -10.92  30.0  3
 957  Var_10    H16  C16  C15  C14    64.53  30.0  3
 957  Var_11    H18  C18  C15  C14    60.20  30.0  3
 957  Var_12    H17  C17  C15  C14    57.75  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
 957  chir_01  C4  N3   C20  C5   negativ
 957  chir_02  C5  O29  C4   C6   negativ
 957  chir_03  C8  C9   C30  C31  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
 957  plan-1  C8   0.020
 957  plan-1  C9   0.020
 957  plan-1  C10  0.020
 957  plan-1  C11  0.020
 957  plan-1  C12  0.020
 957  plan-1  S13  0.020
 957  plan-1  C14  0.020
 957  plan-1  H10  0.020
 957  plan-1  H12  0.020
 957  plan-2  C20  0.020
 957  plan-2  C21  0.020
 957  plan-2  C22  0.020
 957  plan-2  C23  0.020
 957  plan-2  C24  0.020
 957  plan-2  C25  0.020
 957  plan-2  C26  0.020
 957  plan-2  F27  0.020
 957  plan-2  F28  0.020
 957  plan-2  H22  0.020
 957  plan-2  H24  0.020
 957  plan-2  H26  0.020
 957  plan-3  C1   0.020
 957  plan-3  C2   0.020
 957  plan-3  N3   0.020
 957  plan-3  C4   0.020
 957  plan-3  O19  0.020
 957  plan-3  HN3  0.020

