# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Sep 19 13:37:55 2022
#   Inital geometry file: a 139 line input string
#   Ligand name: (2~{S})-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)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
 820  820  "(2S)-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid"  ligand  57  31  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_820
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
 820  C1   C  C     0   0.529  19.3683  -2.4471  34.6790
 820  C10  C  CR16  0  -0.367  17.8099   3.3916  35.4028
 820  C11  C  CR16  0  -0.307  18.4988   2.2792  34.9302
 820  C12  C  CH2   0  -0.353  14.2811   2.0042  35.6358
 820  C13  C  C     0   0.529  13.0625   3.1094  37.4704
 820  C14  C  CR6   0  -0.034  13.0334   3.3116  38.9547
 820  C15  C  CR16  0  -0.255  11.8123   3.5440  39.5771
 820  C16  C  CR16  0  -0.270  11.7509   3.7765  40.9420
 820  C17  C  CR6   0  -0.195  12.9205   3.8073  41.6908
 820  C18  C  CR16  0  -0.252  14.1474   3.5951  41.0726
 820  C19  C  CR16  0  -0.270  14.2013   3.3446  39.7119
 820  C2   C  CH1   0  -0.344  18.9136  -1.1403  35.2835
 820  C20  C  CT    0   1.052  12.8908   4.0449  43.1699
 820  C21  C  CH2   0  -0.186  16.2978   5.5852  36.3570
 820  C22  C  CH2   0  -0.456  15.2198   6.5542  36.7908
 820  C23  C  CH3   0  -0.664  14.2086   6.8713  35.6975
 820  C3   C  CH2   0  -0.418  19.9428  -0.5979  36.2793
 820  C4   C  CH3   0  -0.670  20.2825  -1.5726  37.3991
 820  C5   C  CH2   0  -0.514  18.5892  -0.1268  34.1663
 820  C6   C  CR6   0   0.124  17.8522   1.0791  34.6779
 820  C7   C  CR16  0  -0.348  16.4805   1.0202  34.9269
 820  C8   C  CR6   0   0.016  15.7627   2.1093  35.3919
 820  C9   C  CR6   0   0.364  16.4399   3.3171  35.6259
 820  F30  F  F     0  -0.310  13.7950   4.9589  43.5442
 820  F31  F  F     0  -0.313  13.1758   2.9261  43.8527
 820  F32  F  F     0  -0.301  11.7004   4.4712  43.5994
 820  N27  N  NH1   0  -0.623  13.9537   2.2090  37.0314
 820  O25  O  O     0  -0.434  18.7886  -3.4986  34.7931
 820  O26  O  OH1   0  -0.591  20.4956  -2.3171  33.9844
 820  O28  O  O     0  -0.478  12.3049   3.7380  36.7448
 820  O33  O  O2    0  -0.466  15.6844   4.3434  36.0522
 820  H1   H  HCR6  0   0.276  18.3576   4.3071  35.5805
 820  H2   H  HCR6  0   0.251  19.5646   2.3637  34.7529
 820  H3   H  HCH2  0   0.265  13.7327   2.7418  35.0506
 820  H4   H  HCH2  0   0.263  13.9318   1.0207  35.3127
 820  H5   H  HCR6  0   0.271  10.8981   3.5349  38.9987
 820  H6   H  HCR6  0   0.276  10.7864   3.9385  41.4032
 820  H7   H  HCR6  0   0.280  15.0695   3.6295  41.6382
 820  H8   H  HCR6  0   0.274  15.1671   3.2025  39.2439
 820  H9   H  HCH1  0   0.266  17.9902  -1.3655  35.8248
 820  H10  H  HCH2  0   0.218  16.8224   5.9778  35.4776
 820  H11  H  HCH2  0   0.231  17.0387   5.4522  37.1534
 820  H12  H  HCH2  0   0.234  15.7243   7.4712  37.1045
 820  H13  H  HCH2  0   0.229  14.7131   6.1652  37.6785
 820  H14  H  HCH3  0   0.230  13.5067   7.6367  36.0283
 820  H15  H  HCH3  0   0.218  14.7064   7.2438  34.8004
 820  H16  H  HCH3  0   0.225  13.6272   5.9940  35.4169
 820  H17  H  HCH2  0   0.228  20.8506  -0.3030  35.7468
 820  H18  H  HCH2  0   0.242  19.5371   0.3172  36.7158
 820  H19  H  HCH3  0   0.237  20.9504  -1.1076  38.1241
 820  H20  H  HCH3  0   0.224  19.3849  -1.8896  37.9328
 820  H21  H  HCH3  0   0.224  20.7838  -2.4698  37.0315
 820  H22  H  HCH2  0   0.259  17.9794  -0.6173  33.4027
 820  H23  H  HCH2  0   0.255  19.5143   0.1858  33.6770
 820  H24  H  HCR6  0   0.245  15.9484   0.0922  34.7422
 820  H25  H  HNH1  0   0.406  14.4762   1.6691  37.7035
 820  H26  H  HOH1  0   0.477  20.7522  -3.1716  33.6057

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
 820  O25  C1   double    1.206  0.020  1.206
 820  C5   C6   single    1.503  0.020  1.503
 820  C5   C2   single    1.543  0.020  1.543
 820  O26  C1   single    1.330  0.020  1.330
 820  C1   C2   single    1.510  0.020  1.510
 820  C6   C11  aromatic  1.386  0.020  1.386
 820  C6   C7   aromatic  1.395  0.020  1.395
 820  C11  C10  aromatic  1.391  0.020  1.391
 820  C23  C22  single    1.523  0.020  1.523
 820  C7   C8   aromatic  1.385  0.020  1.385
 820  C2   C3   single    1.531  0.020  1.531
 820  C10  C9   aromatic  1.390  0.020  1.390
 820  C8   C9   aromatic  1.404  0.020  1.404
 820  C8   C12  single    1.505  0.020  1.505
 820  C9   O33  single    1.344  0.020  1.344
 820  C21  C22  single    1.513  0.020  1.513
 820  C21  O33  single    1.418  0.020  1.418
 820  C12  N27  single    1.448  0.020  1.448
 820  C3   C4   single    1.523  0.020  1.523
 820  O28  C13  double    1.223  0.020  1.223
 820  N27  C13  single    1.341  0.020  1.341
 820  C13  C14  single    1.498  0.020  1.498
 820  C14  C19  aromatic  1.392  0.020  1.392
 820  C14  C15  aromatic  1.390  0.020  1.390
 820  C19  C18  aromatic  1.385  0.020  1.385
 820  C15  C16  aromatic  1.386  0.020  1.386
 820  C18  C17  aromatic  1.390  0.020  1.390
 820  C16  C17  aromatic  1.389  0.020  1.389
 820  C17  C20  single    1.498  0.020  1.498
 820  C20  F32  single    1.335  0.020  1.335
 820  C20  F30  single    1.339  0.020  1.339
 820  C20  F31  single    1.341  0.020  1.341
 820  C10  H1   single    0.930  0.020  1.080
 820  C11  H2   single    0.930  0.020  1.080
 820  C12  H3   single    0.970  0.020  1.090
 820  C12  H4   single    0.970  0.020  1.090
 820  C15  H5   single    0.930  0.020  1.080
 820  C16  H6   single    0.930  0.020  1.080
 820  C18  H7   single    0.930  0.020  1.080
 820  C19  H8   single    0.930  0.020  1.080
 820  C2   H9   single    0.970  0.020  1.090
 820  C21  H10  single    0.970  0.020  1.090
 820  C21  H11  single    0.970  0.020  1.090
 820  C22  H12  single    0.970  0.020  1.090
 820  C22  H13  single    0.970  0.020  1.090
 820  C23  H14  single    0.970  0.020  1.090
 820  C23  H15  single    0.970  0.020  1.090
 820  C23  H16  single    0.970  0.020  1.090
 820  C3   H17  single    0.970  0.020  1.090
 820  C3   H18  single    0.970  0.020  1.090
 820  C4   H19  single    0.970  0.020  1.090
 820  C4   H20  single    0.970  0.020  1.090
 820  C4   H21  single    0.970  0.020  1.090
 820  C5   H22  single    0.970  0.020  1.090
 820  C5   H23  single    0.970  0.020  1.090
 820  C7   H24  single    0.930  0.020  1.080
 820  N27  H25  single    0.860  0.020  1.020
 820  O26  H26  single    0.850  0.020  0.980

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
 820  O26  C1   O25  122.81  3.000
 820  O26  C1   C2   112.31  3.000
 820  O25  C1   C2   124.88  3.000
 820  H1   C10  C9   121.21  3.000
 820  H1   C10  C11  118.81  3.000
 820  C9   C10  C11  119.98  3.000
 820  H2   C11  C6   119.76  3.000
 820  H2   C11  C10  118.69  3.000
 820  C6   C11  C10  121.54  3.000
 820  H4   C12  H3   106.83  3.000
 820  H4   C12  N27  109.88  3.000
 820  H3   C12  N27  107.95  3.000
 820  H4   C12  C8   109.24  3.000
 820  H3   C12  C8   111.17  3.000
 820  N27  C12  C8   111.65  3.000
 820  O28  C13  N27  124.24  3.000
 820  N27  C13  C14  115.34  3.000
 820  O28  C13  C14  120.42  3.000
 820  C19  C14  C15  119.30  3.000
 820  C15  C14  C13  118.89  3.000
 820  C19  C14  C13  121.72  3.000
 820  H5   C15  C16  119.37  3.000
 820  H5   C15  C14  120.10  3.000
 820  C16  C15  C14  120.53  3.000
 820  H6   C16  C17  121.18  3.000
 820  H6   C16  C15  119.00  3.000
 820  C17  C16  C15  119.82  3.000
 820  C20  C17  C18  118.73  3.000
 820  C20  C17  C16  121.26  3.000
 820  C18  C17  C16  120.00  3.000
 820  H7   C18  C19  119.08  3.000
 820  H7   C18  C17  120.98  3.000
 820  C19  C18  C17  119.94  3.000
 820  H8   C19  C18  118.91  3.000
 820  H8   C19  C14  120.67  3.000
 820  C18  C19  C14  120.40  3.000
 820  H9   C2   C5   108.43  3.000
 820  H9   C2   C3   108.57  3.000
 820  C5   C2   C3   112.30  3.000
 820  H9   C2   C1   105.91  3.000
 820  C3   C2   C1   111.37  3.000
 820  C5   C2   C1   109.99  3.000
 820  F32  C20  F31  106.97  3.000
 820  F31  C20  F30  106.48  3.000
 820  F32  C20  F30  107.10  3.000
 820  F31  C20  C17  111.47  3.000
 820  F30  C20  C17  111.77  3.000
 820  F32  C20  C17  112.69  3.000
 820  H11  C21  H10  107.63  3.000
 820  H11  C21  O33  110.02  3.000
 820  H10  C21  O33  110.36  3.000
 820  H11  C21  C22  110.56  3.000
 820  H10  C21  C22  109.97  3.000
 820  O33  C21  C22  108.31  3.000
 820  H13  C22  H12  106.22  3.000
 820  H13  C22  C23  110.44  3.000
 820  H12  C22  C23  109.76  3.000
 820  H13  C22  C21  109.58  3.000
 820  H12  C22  C21  106.90  3.000
 820  C23  C22  C21  113.62  3.000
 820  H16  C23  H15  107.85  3.000
 820  H16  C23  H14  107.46  3.000
 820  H15  C23  H14  107.67  3.000
 820  H16  C23  C22  111.82  3.000
 820  H15  C23  C22  111.00  3.000
 820  H14  C23  C22  110.85  3.000
 820  H18  C3   H17  106.10  3.000
 820  H18  C3   C4   108.98  3.000
 820  H17  C3   C4   110.22  3.000
 820  H18  C3   C2   107.88  3.000
 820  H17  C3   C2   109.70  3.000
 820  C4   C3   C2   113.66  3.000
 820  H21  C4   H20  107.68  3.000
 820  H21  C4   H19  107.05  3.000
 820  H20  C4   H19  107.62  3.000
 820  H21  C4   C3   112.39  3.000
 820  H20  C4   C3   111.23  3.000
 820  H19  C4   C3   110.65  3.000
 820  H23  C5   H22  106.73  3.000
 820  H23  C5   C6   109.77  3.000
 820  H22  C5   C6   108.91  3.000
 820  H23  C5   C2   109.53  3.000
 820  H22  C5   C2   109.16  3.000
 820  C6   C5   C2   112.56  3.000
 820  C7   C6   C5   120.59  3.000
 820  C7   C6   C11  117.55  3.000
 820  C5   C6   C11  121.86  3.000
 820  H24  C7   C8   118.39  3.000
 820  H24  C7   C6   119.18  3.000
 820  C8   C7   C6   122.43  3.000
 820  C9   C8   C7   118.85  3.000
 820  C9   C8   C12  120.51  3.000
 820  C7   C8   C12  120.65  3.000
 820  O33  C9   C8   116.02  3.000
 820  O33  C9   C10  124.34  3.000
 820  C8   C9   C10  119.64  3.000
 820  H25  N27  C13  119.07  3.000
 820  H25  N27  C12  116.72  3.000
 820  C13  N27  C12  124.11  3.000
 820  H26  O26  C1   110.01  3.000
 820  C9   O33  C21  119.59  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
 820  CONST_01  C7   C6   C11  C10     0.00   0.0  0
 820  CONST_02  C7   C8   C9   C10     0.00   0.0  0
 820  CONST_03  C8   C7   C6   C11     0.00   0.0  0
 820  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 820  CONST_05  C17  C18  C19  C14     0.00   0.0  0
 820  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 820  CONST_07  C18  C19  C14  C15     0.00   0.0  0
 820  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 820  CONST_09  C19  C14  C15  C16     0.00   0.0  0
 820  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 820  CONST_11  C9   C10  C11  C6      0.00   0.0  0
 820  CONST_12  C9   C8   C7   C6      0.00   0.0  0
 820  CONST_13  C5   C6   C11  C10   180.00   0.0  0
 820  CONST_14  C12  C8   C9   C10   180.00   0.0  0
 820  CONST_15  O33  C9   C10  C11   180.00   0.0  0
 820  CONST_16  C6   C7   C8   C12   180.00   0.0  0
 820  CONST_17  C18  C19  C14  C13   180.00   0.0  0
 820  CONST_18  C16  C15  C14  C13   180.00   0.0  0
 820  CONST_19  C20  C17  C16  C15   180.00   0.0  0
 820  CONST_20  C20  C17  C18  C19   180.00   0.0  0
 820  CONST_21  C8   C7   C6   C5    180.00   0.0  0
 820  CONST_22  O33  C9   C8   C7    180.00   0.0  0
 820  CONST_23  H24  C7   C6   C11   180.00   0.0  0
 820  CONST_24  H7   C18  C19  C14   180.00   0.0  0
 820  CONST_25  H6   C16  C15  C14   180.00   0.0  0
 820  CONST_26  H8   C19  C14  C15   180.00   0.0  0
 820  CONST_27  H7   C18  C17  C16   180.00   0.0  0
 820  CONST_28  H8   C19  C18  C17   180.00   0.0  0
 820  CONST_29  H5   C15  C16  C17   180.00   0.0  0
 820  CONST_30  H6   C16  C17  C18   180.00   0.0  0
 820  CONST_31  H5   C15  C14  C19   180.00   0.0  0
 820  CONST_32  H1   C10  C11  C6    180.00   0.0  0
 820  CONST_33  H2   C11  C6   C7    180.00   0.0  0
 820  CONST_34  H1   C10  C9   C8    180.00   0.0  0
 820  CONST_35  H2   C11  C10  C9    180.00   0.0  0
 820  CONST_36  H24  C7   C8   C9    180.00   0.0  0
 820  CONST_37  C14  C13  N27  C12   180.00   0.0  0
 820  CONST_38  H25  N27  C13  C14     0.00   0.0  0
 820  CONST_39  O28  C13  N27  C12     0.00   0.0  0
 820  CONST_40  H25  N27  C13  O28   180.00   0.0  0
 820  CONST_41  H26  O26  C1   C2    180.00   0.0  0
 820  CONST_42  H26  O26  C1   O25     0.00   0.0  0
 820  Var_01    C21  O33  C9   C10    -2.70  30.0  2
 820  Var_02    C2   C5   C6   C11   100.01  30.0  3
 820  Var_03    O28  C13  C14  C15    36.22  30.0  2
 820  Var_04    N27  C13  C14  C15  -143.48  30.0  2
 820  Var_05    F32  C20  C17  C16   -12.37  30.0  2
 820  Var_06    F30  C20  C17  C16  -133.05  30.0  2
 820  Var_07    F31  C20  C17  C16   107.93  30.0  2
 820  Var_08    F32  C20  C17  C18   168.61  30.0  2
 820  Var_09    F30  C20  C17  C18    47.93  30.0  2
 820  Var_10    F31  C20  C17  C18   -71.09  30.0  2
 820  Var_11    O28  C13  C14  C19  -140.25  30.0  2
 820  Var_12    N27  C13  C14  C19    40.05  30.0  2
 820  Var_13    C7   C6   C5   C2    -79.44  30.0  2
 820  Var_14    C8   C9   O33  C21   177.80  30.0  2
 820  Var_15    N27  C12  C8   C7    117.07  30.0  2
 820  Var_16    N27  C12  C8   C9    -63.25  30.0  2
 820  Var_17    H22  C5   C6   C11  -138.79  30.0  3
 820  Var_18    H23  C5   C6   C11   -22.27  30.0  3
 820  Var_19    H22  C5   C6   C7     41.76  30.0  3
 820  Var_20    H23  C5   C6   C7    158.28  30.0  3
 820  Var_21    H3   C12  C8   C7   -122.32  30.0  2
 820  Var_22    H4   C12  C8   C7     -4.66  30.0  2
 820  Var_23    H3   C12  C8   C9     57.37  30.0  2
 820  Var_24    H4   C12  C8   C9    175.02  30.0  2
 820  Var_25    C8   C12  N27  C13   126.11  30.0  2
 820  Var_26    C9   O33  C21  C22   179.28  30.0  3
 820  Var_27    H25  N27  C12  C8    -50.27  30.0  3
 820  Var_28    H10  C21  O33  C9     58.85  30.0  1
 820  Var_29    H11  C21  O33  C9    -59.77  30.0  1
 820  Var_30    O33  C21  C22  C23   -63.72  30.0  2
 820  Var_31    H3   C12  N27  C13     3.64  30.0  2
 820  Var_32    H4   C12  N27  C13  -112.52  30.0  2
 820  Var_33    H19  C4   C3   C2   -175.11  30.0  3
 820  Var_34    H20  C4   C3   C2    -55.55  30.0  3
 820  Var_35    H21  C4   C3   C2     65.27  30.0  3
 820  Var_36    H14  C23  C22  C21  -175.02  30.0  3
 820  Var_37    H15  C23  C22  C21   -55.40  30.0  3
 820  Var_38    H16  C23  C22  C21    65.09  30.0  3
 820  Var_39    H10  C21  C22  C23    56.96  30.0  2
 820  Var_40    H11  C21  C22  C23   175.67  30.0  2
 820  Var_41    H12  C22  C21  O33   175.04  30.0  3
 820  Var_42    H13  C22  C21  O33    60.34  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
 820  chir_01  C2  C5  C1  C3  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
 820  plan-1  C13  0.020
 820  plan-1  C14  0.020
 820  plan-1  C15  0.020
 820  plan-1  C16  0.020
 820  plan-1  C17  0.020
 820  plan-1  C18  0.020
 820  plan-1  C19  0.020
 820  plan-1  C20  0.020
 820  plan-1  H5   0.020
 820  plan-1  H6   0.020
 820  plan-1  H7   0.020
 820  plan-1  H8   0.020
 820  plan-2  C10  0.020
 820  plan-2  C11  0.020
 820  plan-2  C12  0.020
 820  plan-2  C5   0.020
 820  plan-2  C6   0.020
 820  plan-2  C7   0.020
 820  plan-2  C8   0.020
 820  plan-2  C9   0.020
 820  plan-2  O33  0.020
 820  plan-2  H1   0.020
 820  plan-2  H2   0.020
 820  plan-2  H24  0.020
 820  plan-3  C12  0.020
 820  plan-3  C13  0.020
 820  plan-3  C14  0.020
 820  plan-3  N27  0.020
 820  plan-3  O28  0.020
 820  plan-3  H25  0.020
 820  plan-4  C1   0.020
 820  plan-4  C2   0.020
 820  plan-4  O25  0.020
 820  plan-4  O26  0.020
 820  plan-4  H26  0.020

