# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 03:54:20 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: (3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)[C@@H](CC(O)=O)C2CC2)c3ccc(Cl)cc3)C(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
 XZ7  XZ7  '(3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid'  ligand  53  32  .  2022-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XZ7
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
 XZ7  C4    C   CR6    0   0.426   -9.4704   2.9371  -20.9927
 XZ7  C5    C   CR6    0  -0.122  -10.5647   2.1814  -20.5837
 XZ7  C6    C   CR16   0  -0.203  -11.8509   2.5636  -20.9285
 XZ7  C10   C   CH1    0  -0.492   -6.0354   2.5471  -19.5276
 XZ7  C13   C   CT     0   1.037   -4.4947   4.0529  -20.8458
 XZ7  C17   C   CR6    0   0.154   -6.2711   1.8396  -18.2090
 XZ7  C20   C   CR6    0  -0.052   -6.7221   0.5131  -15.8074
 XZ7  C21   C   CR16   0  -0.196   -6.6824   1.8993  -15.8272
 XZ7  C22   C   CR16   0  -0.285   -6.4616   2.5537  -17.0279
 XZ7  C26   C   CH2    0  -0.564  -12.1919   5.6354  -23.9918
 XZ7  C31   C   CH2    0  -0.485  -10.4801   7.5900  -21.1279
 XZ7  C32   C   CH2    0  -0.488  -11.1619   8.3034  -22.2597
 XZ7  C30   C   CH1    0  -0.198  -11.5438   6.8971  -21.9189
 XZ7  C25   C   CH1    0  -0.347  -11.1703   5.7760  -22.8678
 XZ7  O28   O   O      0  -0.604  -10.6297   4.3957  -25.2909
 XZ7  O29   O   OC    -1  -0.613  -12.8006   3.9759  -25.5823
 XZ7  C2    C   CR6    0   0.215  -10.9728   4.4974  -22.0906
 XZ7  C3    C   CR16   0  -0.364   -9.6926   4.0842  -21.7440
 XZ7  C1    C   CR16   0  -0.332  -12.0483   3.7172  -21.6704
 XZ7  CL7   CL  CL     0  -0.116  -10.3157   0.7536  -19.6374
 XZ7  N8    N   NH1    0  -0.737   -8.1611   2.5377  -20.6676
 XZ7  C9    C   C      0   0.564   -7.3427   3.2606  -19.8677
 XZ7  O24   O   O      0  -0.451   -7.6390   4.3445  -19.4059
 XZ7  C11   C   CH1    0  -0.453   -4.8273   3.5008  -19.4713
 XZ7  C12   C   CH3    0  -0.678   -3.5989   2.8071  -18.8823
 XZ7  F15   F   F      0  -0.311   -4.0381   3.1074  -21.6816
 XZ7  C18   C   CR16   0  -0.317   -6.3230   0.4515  -18.1624
 XZ7  C19   C   CR16   0  -0.194   -6.5476  -0.2202  -16.9686
 XZ7  CL23  CL  CL     0  -0.127   -6.9898  -0.3104  -14.3064
 XZ7  H1    H   HCR6   0   0.276  -12.6958   1.9674  -20.6110
 XZ7  H2    H   HCH1   0   0.303   -5.8351   1.7787  -20.2800
 XZ7  H3    H   HCR6   0   0.280   -6.8216   2.4667  -14.9168
 XZ7  H4    H   HCR6   0   0.268   -6.4353   3.6357  -17.0291
 XZ7  H5    H   HCH2   0   0.236  -12.2567   6.6024  -24.5050
 XZ7  H6    H   HCH2   0   0.207  -13.1909   5.4539  -23.5863
 XZ7  H7    H   HCH2   0   0.244  -10.7064   7.9000  -20.1157
 XZ7  H8    H   HCH2   0   0.239   -9.4540   7.2724  -21.2733
 XZ7  H9    H   HCH2   0   0.239  -10.5959   8.4630  -23.1702
 XZ7  H10   H   HCH2   0   0.245  -11.8521   9.1030  -22.0221
 XZ7  H11   H   HCH1   0   0.245  -12.5020   6.7688  -21.4226
 XZ7  H12   H   HCH1   0   0.233  -10.2092   6.0343  -23.3223
 XZ7  H14   H   HCR6   0   0.258   -8.8361   4.6561  -22.0793
 XZ7  H15   H   HCR6   0   0.259  -13.0622   4.0022  -21.9211
 XZ7  H16   H   HNH1   0   0.412   -7.8767   1.6042  -20.9262
 XZ7  H17   H   HCH1   0   0.293   -5.0854   4.3618  -18.8485
 XZ7  H18   H   HCH3   0   0.260   -3.7750   2.5558  -17.8391
 XZ7  H19   H   HCH3   0   0.243   -3.3661   1.8812  -19.4090
 XZ7  H20   H   HCH3   0   0.256   -2.7198   3.4492  -18.9104
 XZ7  H21   H   HCR6   0   0.267   -6.1802  -0.1237  -19.0690
 XZ7  H22   H   HCR6   0   0.280   -6.5818  -1.3011  -16.9497
 XZ7  C27   C   C      0   0.407  -11.8413   4.5626  -25.0421
 XZ7  F16   F   F      0  -0.308   -5.5449   4.6194  -21.4603
 XZ7  F14   F   F      0  -0.308   -3.5445   4.9963  -20.7764

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
 XZ7  O28  C27   deloc     1.248  0.020  1.248
 XZ7  O29  C27   deloc     1.248  0.020  1.248
 XZ7  C27  C26   single    1.542  0.020  1.542
 XZ7  C26  C25   single    1.525  0.020  1.525
 XZ7  C25  C2    single    1.509  0.020  1.509
 XZ7  C25  C30   single    1.516  0.020  1.516
 XZ7  C2   C1    aromatic  1.394  0.020  1.394
 XZ7  C2   C3    aromatic  1.389  0.020  1.389
 XZ7  C1   C6    aromatic  1.386  0.020  1.386
 XZ7  F15  C13   single    1.342  0.020  1.342
 XZ7  F16  C13   single    1.342  0.020  1.342
 XZ7  C3   C4    aromatic  1.389  0.020  1.389
 XZ7  C6   C5    aromatic  1.385  0.020  1.385
 XZ7  C30  C32   single    1.497  0.020  1.497
 XZ7  C30  C31   single    1.496  0.020  1.496
 XZ7  F14  C13   single    1.341  0.020  1.341
 XZ7  C13  C11   single    1.518  0.020  1.518
 XZ7  C32  C31   single    1.502  0.020  1.502
 XZ7  C4   C5    aromatic  1.391  0.020  1.391
 XZ7  C4   N8    single    1.407  0.020  1.407
 XZ7  C5   CL7   single    1.731  0.020  1.731
 XZ7  N8   C9    single    1.354  0.020  1.354
 XZ7  C9   O24   double    1.215  0.020  1.215
 XZ7  C9   C10   single    1.528  0.020  1.528
 XZ7  C11  C10   single    1.540  0.020  1.540
 XZ7  C11  C12   single    1.529  0.020  1.529
 XZ7  C10  C17   single    1.515  0.020  1.515
 XZ7  C17  C18   aromatic  1.390  0.020  1.390
 XZ7  C17  C22   aromatic  1.393  0.020  1.393
 XZ7  C18  C19   aromatic  1.388  0.020  1.388
 XZ7  C22  C21   aromatic  1.385  0.020  1.385
 XZ7  C19  C20   aromatic  1.384  0.020  1.384
 XZ7  C21  C20   aromatic  1.387  0.020  1.387
 XZ7  C20  CL23  single    1.733  0.020  1.733
 XZ7  C6   H1    single    0.930  0.020  1.080
 XZ7  C10  H2    single    0.970  0.020  1.090
 XZ7  C21  H3    single    0.930  0.020  1.080
 XZ7  C22  H4    single    0.930  0.020  1.080
 XZ7  C26  H5    single    0.970  0.020  1.090
 XZ7  C26  H6    single    0.970  0.020  1.090
 XZ7  C31  H7    single    0.970  0.020  1.090
 XZ7  C31  H8    single    0.970  0.020  1.090
 XZ7  C32  H9    single    0.970  0.020  1.090
 XZ7  C32  H10   single    0.970  0.020  1.090
 XZ7  C30  H11   single    0.970  0.020  1.090
 XZ7  C25  H12   single    0.970  0.020  1.090
 XZ7  C3   H14   single    0.930  0.020  1.080
 XZ7  C1   H15   single    0.930  0.020  1.080
 XZ7  N8   H16   single    0.860  0.020  1.020
 XZ7  C11  H17   single    0.970  0.020  1.090
 XZ7  C12  H18   single    0.970  0.020  1.090
 XZ7  C12  H19   single    0.970  0.020  1.090
 XZ7  C12  H20   single    0.970  0.020  1.090
 XZ7  C18  H21   single    0.930  0.020  1.080
 XZ7  C19  H22   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
 XZ7  N8    C4   C3   120.55  3.000
 XZ7  N8    C4   C5   120.65  3.000
 XZ7  C3    C4   C5   118.79  3.000
 XZ7  CL7   C5   C6   119.81  3.000
 XZ7  CL7   C5   C4   119.71  3.000
 XZ7  C6    C5   C4   120.48  3.000
 XZ7  H1    C6   C1   120.31  3.000
 XZ7  H1    C6   C5   120.00  3.000
 XZ7  C1    C6   C5   119.68  3.000
 XZ7  H2    C10  C11  108.45  3.000
 XZ7  H2    C10  C9   109.37  3.000
 XZ7  C11   C10  C9   112.97  3.000
 XZ7  H2    C10  C17  107.40  3.000
 XZ7  C11   C10  C17  112.30  3.000
 XZ7  C9    C10  C17  106.19  3.000
 XZ7  F15   C13  F14  106.67  3.000
 XZ7  F14   C13  F16  106.34  3.000
 XZ7  F15   C13  F16  106.16  3.000
 XZ7  F14   C13  C11  111.36  3.000
 XZ7  F16   C13  C11  113.36  3.000
 XZ7  F15   C13  C11  112.47  3.000
 XZ7  C18   C17  C22  118.58  3.000
 XZ7  C22   C17  C10  121.32  3.000
 XZ7  C18   C17  C10  120.10  3.000
 XZ7  CL23  C20  C19  119.62  3.000
 XZ7  CL23  C20  C21  119.45  3.000
 XZ7  C19   C20  C21  120.92  3.000
 XZ7  H3    C21  C22  120.15  3.000
 XZ7  H3    C21  C20  120.57  3.000
 XZ7  C22   C21  C20  119.28  3.000
 XZ7  H4    C22  C21  118.50  3.000
 XZ7  H4    C22  C17  120.54  3.000
 XZ7  C21   C22  C17  120.96  3.000
 XZ7  H6    C26  H5   105.42  3.000
 XZ7  H6    C26  C27  110.18  3.000
 XZ7  H5    C26  C27  107.95  3.000
 XZ7  H6    C26  C25  110.72  3.000
 XZ7  H5    C26  C25  107.65  3.000
 XZ7  C27   C26  C25  114.45  3.000
 XZ7  H8    C31  H7   114.03  3.000
 XZ7  H8    C31  C30  117.81  3.000
 XZ7  H7    C31  C30  118.58  3.000
 XZ7  H8    C31  C32  117.90  3.000
 XZ7  H7    C31  C32  118.28  3.000
 XZ7  C30   C31  C32   59.91  3.000
 XZ7  H10   C32  H9   114.11  3.000
 XZ7  H10   C32  C30  118.78  3.000
 XZ7  H9    C32  C30  117.57  3.000
 XZ7  H10   C32  C31  118.36  3.000
 XZ7  H9    C32  C31  117.77  3.000
 XZ7  C30   C32  C31   59.85  3.000
 XZ7  H11   C30  C25  114.58  3.000
 XZ7  H11   C30  C32  116.10  3.000
 XZ7  C25   C30  C32  119.32  3.000
 XZ7  H11   C30  C31  116.12  3.000
 XZ7  C32   C30  C31   60.24  3.000
 XZ7  C25   C30  C31  119.90  3.000
 XZ7  H12   C25  C2   107.40  3.000
 XZ7  H12   C25  C30  107.57  3.000
 XZ7  C2    C25  C30  109.67  3.000
 XZ7  H12   C25  C26  107.69  3.000
 XZ7  C30   C25  C26  111.37  3.000
 XZ7  C2    C25  C26  112.89  3.000
 XZ7  C1    C2   C3   118.00  3.000
 XZ7  C3    C2   C25  120.07  3.000
 XZ7  C1    C2   C25  121.91  3.000
 XZ7  H14   C3   C2   119.64  3.000
 XZ7  H14   C3   C4   118.49  3.000
 XZ7  C2    C3   C4   121.87  3.000
 XZ7  H15   C1   C2   120.37  3.000
 XZ7  H15   C1   C6   118.47  3.000
 XZ7  C2    C1   C6   121.17  3.000
 XZ7  H16   N8   C9   118.35  3.000
 XZ7  H16   N8   C4   117.74  3.000
 XZ7  C9    N8   C4   123.21  3.000
 XZ7  O24   C9   N8   123.62  3.000
 XZ7  O24   C9   C10  122.74  3.000
 XZ7  N8    C9   C10  113.55  3.000
 XZ7  H17   C11  C12  109.12  3.000
 XZ7  H17   C11  C13  106.32  3.000
 XZ7  C12   C11  C13  109.74  3.000
 XZ7  H17   C11  C10  108.86  3.000
 XZ7  C12   C11  C10  111.31  3.000
 XZ7  C13   C11  C10  111.34  3.000
 XZ7  H20   C12  H19  108.41  3.000
 XZ7  H20   C12  H18  106.97  3.000
 XZ7  H19   C12  H18  107.56  3.000
 XZ7  H20   C12  C11  111.79  3.000
 XZ7  H19   C12  C11  111.76  3.000
 XZ7  H18   C12  C11  110.14  3.000
 XZ7  H21   C18  C19  118.96  3.000
 XZ7  H21   C18  C17  119.83  3.000
 XZ7  C19   C18  C17  121.21  3.000
 XZ7  H22   C19  C18  120.25  3.000
 XZ7  H22   C19  C20  120.71  3.000
 XZ7  C18   C19  C20  119.04  3.000
 XZ7  O29   C27  O28  126.68  3.000
 XZ7  O29   C27  C26  116.58  3.000
 XZ7  O28   C27  C26  116.72  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
 XZ7  CONST_01  C1    C2   C3   C4      0.00   0.0  0
 XZ7  CONST_02  C1    C6   C5   C4      0.00   0.0  0
 XZ7  CONST_03  C2    C1   C6   C5      0.00   0.0  0
 XZ7  CONST_04  C2    C3   C4   C5      0.00   0.0  0
 XZ7  CONST_05  C3    C2   C1   C6      0.00   0.0  0
 XZ7  CONST_06  C3    C4   C5   C6      0.00   0.0  0
 XZ7  CONST_07  C20   C19  C18  C17     0.00   0.0  0
 XZ7  CONST_08  C20   C21  C22  C17     0.00   0.0  0
 XZ7  CONST_09  C18   C17  C22  C21     0.00   0.0  0
 XZ7  CONST_10  C18   C19  C20  C21     0.00   0.0  0
 XZ7  CONST_11  C19   C18  C17  C22     0.00   0.0  0
 XZ7  CONST_12  C19   C20  C21  C22     0.00   0.0  0
 XZ7  CONST_13  C25   C2   C3   C4    180.00   0.0  0
 XZ7  CONST_14  C25   C2   C1   C6    180.00   0.0  0
 XZ7  CONST_15  N8    C4   C5   C6    180.00   0.0  0
 XZ7  CONST_16  C19   C18  C17  C10   180.00   0.0  0
 XZ7  CONST_17  C21   C22  C17  C10   180.00   0.0  0
 XZ7  CONST_18  CL23  C20  C21  C22   180.00   0.0  0
 XZ7  CONST_19  N8    C4   C3   C2    180.00   0.0  0
 XZ7  CONST_20  CL7   C5   C4   C3    180.00   0.0  0
 XZ7  CONST_21  CL7   C5   C6   C1    180.00   0.0  0
 XZ7  CONST_22  CL23  C20  C19  C18   180.00   0.0  0
 XZ7  CONST_23  H1    C6   C5   C4    180.00   0.0  0
 XZ7  CONST_24  H15   C1   C6   C5    180.00   0.0  0
 XZ7  CONST_25  H14   C3   C4   C5    180.00   0.0  0
 XZ7  CONST_26  H22   C19  C18  C17   180.00   0.0  0
 XZ7  CONST_27  H3    C21  C22  C17   180.00   0.0  0
 XZ7  CONST_28  H21   C18  C19  C20   180.00   0.0  0
 XZ7  CONST_29  H4    C22  C21  C20   180.00   0.0  0
 XZ7  CONST_33  O24   C9   N8   C4      0.00   0.0  0
 XZ7  CONST_34  C10   C9   N8   C4    180.00   0.0  0
 XZ7  Var_01    C25   C30  C32  C31  -109.72  30.0  1
 XZ7  Var_02    O28   C27  C26  C25   -33.64  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
 XZ7  chir_01  C10  C9   C11  C17  negativ
 XZ7  chir_03  C25  C26  C2   C30  positiv
 XZ7  chir_04  C11  C13  C10  C12  negativ
 XZ7  chir_05  C30  C25  C32  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
 XZ7  plan-1  C10   0.020
 XZ7  plan-1  C17   0.020
 XZ7  plan-1  C20   0.020
 XZ7  plan-1  C21   0.020
 XZ7  plan-1  C22   0.020
 XZ7  plan-1  C18   0.020
 XZ7  plan-1  C19   0.020
 XZ7  plan-1  CL23  0.020
 XZ7  plan-1  H3    0.020
 XZ7  plan-1  H4    0.020
 XZ7  plan-1  H21   0.020
 XZ7  plan-1  H22   0.020
 XZ7  plan-2  C4    0.020
 XZ7  plan-2  C5    0.020
 XZ7  plan-2  C6    0.020
 XZ7  plan-2  C25   0.020
 XZ7  plan-2  C2    0.020
 XZ7  plan-2  C3    0.020
 XZ7  plan-2  C1    0.020
 XZ7  plan-2  CL7   0.020
 XZ7  plan-2  N8    0.020
 XZ7  plan-2  H1    0.020
 XZ7  plan-2  H14   0.020
 XZ7  plan-2  H15   0.020
 XZ7  plan-3  C4    0.020
 XZ7  plan-3  C10   0.020
 XZ7  plan-3  N8    0.020
 XZ7  plan-3  C9    0.020
 XZ7  plan-3  O24   0.020
 XZ7  plan-3  H16   0.020
 XZ7  plan-4  C26   0.020
 XZ7  plan-4  O28   0.020
 XZ7  plan-4  O29   0.020
 XZ7  plan-4  C27   0.020

