# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 05:45:11 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  56  31  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   0.401  19.4297  -2.4508  34.6129
 820  C10  C  CR16   0  -0.367  17.8733   3.4105  35.4286
 820  C11  C  CR16   0  -0.312  18.5458   2.2910  34.9481
 820  C12  C  CH2    0  -0.352  14.3102   2.1034  35.5552
 820  C13  C  C      0   0.530  13.0797   3.1768  37.4009
 820  C14  C  CR6    0  -0.034  13.0272   3.3407  38.8896
 820  C15  C  CR16   0  -0.254  11.8024   3.6059  39.4913
 820  C16  C  CR16   0  -0.271  11.7191   3.8115  40.8595
 820  C17  C  CR6    0  -0.195  12.8718   3.7809  41.6340
 820  C18  C  CR16   0  -0.251  14.1028   3.5320  41.0377
 820  C19  C  CR16   0  -0.271  14.1778   3.3099  39.6732
 820  C2   C  CH1    0  -0.310  18.8695  -1.1608  35.2498
 820  C20  C  CT     0   1.052  12.8228   3.9973  43.1158
 820  C21  C  CH2    0  -0.184  16.3984   5.6148  36.4084
 820  C22  C  CH2    0  -0.456  15.3413   6.5990  36.8589
 820  C23  C  CH3    0  -0.664  14.3474   6.9692  35.7664
 820  C3   C  CH2    0  -0.410  19.8247  -0.6283  36.3174
 820  C4   C  CH3    0  -0.663  20.1083  -1.6216  37.4378
 820  C5   C  CH2    0  -0.508  18.6027  -0.1102  34.1585
 820  C6   C  CR6    0   0.134  17.8807   1.1089  34.6582
 820  C7   C  CR16   0  -0.354  16.5020   1.0822  34.8746
 820  C8   C  CR6    0   0.015  15.7988   2.1788  35.3456
 820  C9   C  CR6    0   0.357  16.4980   3.3640  35.6233
 820  F30  F  F      0  -0.311  13.7213   4.9075  43.5139
 820  F31  F  F      0  -0.313  13.1018   2.8703  43.7866
 820  F32  F  F      0  -0.301  11.6272   4.4166  43.5370
 820  N27  N  NH1    0  -0.624  13.9591   2.2709  36.9506
 820  O25  O  O      0  -0.607  18.8004  -3.5095  34.8122
 820  O26  O  OC    -1  -0.613  20.4805  -2.3241  33.9485
 820  O28  O  O      0  -0.479  12.3487   3.8422  36.6804
 820  O33  O  O2     0  -0.467  15.7581   4.3987  36.0626
 820  H1   H  HCR6   0   0.273  18.4385   4.3090  35.6364
 820  H2   H  HCR6   0   0.246  19.6173   2.3546  34.7971
 820  H3   H  HCH2   0   0.264  13.7918   2.8731  34.9843
 820  H4   H  HCH2   0   0.262  13.9440   1.1399  35.1929
 820  H5   H  HCR6   0   0.270  10.9018   3.6456  38.8933
 820  H6   H  HCR6   0   0.275  10.7514   4.0016  41.3027
 820  H7   H  HCR6   0   0.281  15.0126   3.5168  41.6239
 820  H8   H  HCR6   0   0.274  15.1484   3.1404  39.2248
 820  H9   H  HCH1   0   0.191  17.9144  -1.3995  35.7333
 820  H10  H  HCH2   0   0.216  16.9425   6.0188  35.5460
 820  H11  H  HCH2   0   0.230  17.1277   5.4424  37.2083
 820  H12  H  HCH2   0   0.233  15.8657   7.4945  37.2008
 820  H13  H  HCH2   0   0.229  14.8176   6.1996  37.7321
 820  H14  H  HCH3   0   0.230  13.6631   7.7444  36.1107
 820  H15  H  HCH3   0   0.218  14.8620   7.3503  34.8826
 820  H16  H  HCH3   0   0.225  13.7463   6.1141  35.4603
 820  H17  H  HCH2   0   0.200  20.7653  -0.3348  35.8412
 820  H18  H  HCH2   0   0.214  19.4116   0.2849  36.7553
 820  H19  H  HCH3   0   0.221  20.7362  -1.1741  38.2094
 820  H20  H  HCH3   0   0.211  19.1845  -1.9519  37.9172
 820  H21  H  HCH3   0   0.217  20.6260  -2.5108  37.0751
 820  H22  H  HCH2   0   0.232  18.0093  -0.5700  33.3622
 820  H23  H  HCH2   0   0.226  19.5530   0.1835  33.7067
 820  H24  H  HCR6   0   0.240  15.9522   0.1709  34.6601
 820  H25  H  HNH1   0   0.405  14.4595   1.7003  37.6140

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   deloc     1.248  0.020  1.248
 820  C5   C6   single    1.502  0.020  1.502
 820  C5   C2   single    1.538  0.020  1.538
 820  O26  C1   deloc     1.250  0.020  1.250
 820  C1   C2   single    1.544  0.020  1.544
 820  C6   C11  aromatic  1.387  0.020  1.387
 820  C6   C7   aromatic  1.396  0.020  1.396
 820  C11  C10  aromatic  1.392  0.020  1.392
 820  C23  C22  single    1.523  0.020  1.523
 820  C7   C8   aromatic  1.385  0.020  1.385
 820  C2   C3   single    1.528  0.020  1.528
 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    1.346  0.020  1.346
 820  C21  C22  single    1.513  0.020  1.513
 820  C21  O33  single    1.417  0.020  1.417
 820  C12  N27  single    1.449  0.020  1.449
 820  C3   C4   single    1.524  0.020  1.524
 820  O28  C13  double    1.223  0.020  1.223
 820  N27  C13  single    1.340  0.020  1.340
 820  C13  C14  single    1.499  0.020  1.499
 820  C14  C19  aromatic  1.392  0.020  1.392
 820  C14  C15  aromatic  1.390  0.020  1.390
 820  C19  C18  aromatic  1.384  0.020  1.384
 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

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  126.52  3.000
 820  O26  C1   C2   116.09  3.000
 820  O25  C1   C2   117.40  3.000
 820  H1   C10  C9   121.20  3.000
 820  H1   C10  C11  118.81  3.000
 820  C9   C10  C11  119.98  3.000
 820  H2   C11  C6   119.66  3.000
 820  H2   C11  C10  118.60  3.000
 820  C6   C11  C10  121.74  3.000
 820  H4   C12  H3   106.84  3.000
 820  H4   C12  N27  109.89  3.000
 820  H3   C12  N27  107.93  3.000
 820  H4   C12  C8   109.24  3.000
 820  H3   C12  C8   111.23  3.000
 820  N27  C12  C8   111.59  3.000
 820  O28  C13  N27  124.18  3.000
 820  N27  C13  C14  115.50  3.000
 820  O28  C13  C14  120.31  3.000
 820  C19  C14  C15  119.25  3.000
 820  C15  C14  C13  118.80  3.000
 820  C19  C14  C13  121.85  3.000
 820  H5   C15  C16  119.36  3.000
 820  H5   C15  C14  120.08  3.000
 820  C16  C15  C14  120.57  3.000
 820  H6   C16  C17  121.20  3.000
 820  H6   C16  C15  118.98  3.000
 820  C17  C16  C15  119.82  3.000
 820  C20  C17  C18  118.62  3.000
 820  C20  C17  C16  121.41  3.000
 820  C18  C17  C16  119.97  3.000
 820  H7   C18  C19  119.07  3.000
 820  H7   C18  C17  120.97  3.000
 820  C19  C18  C17  119.96  3.000
 820  H8   C19  C18  118.81  3.000
 820  H8   C19  C14  120.74  3.000
 820  C18  C19  C14  120.42  3.000
 820  H9   C2   C5   108.08  3.000
 820  H9   C2   C3   108.19  3.000
 820  C5   C2   C3   111.47  3.000
 820  H9   C2   C1   108.42  3.000
 820  C3   C2   C1   110.64  3.000
 820  C5   C2   C1   109.93  3.000
 820  F32  C20  F31  107.00  3.000
 820  F31  C20  F30  106.43  3.000
 820  F32  C20  F30  107.07  3.000
 820  F31  C20  C17  111.50  3.000
 820  F30  C20  C17  111.73  3.000
 820  F32  C20  C17  112.75  3.000
 820  H11  C21  H10  107.56  3.000
 820  H11  C21  O33  110.11  3.000
 820  H10  C21  O33  110.38  3.000
 820  H11  C21  C22  110.48  3.000
 820  H10  C21  C22  109.94  3.000
 820  O33  C21  C22  108.37  3.000
 820  H13  C22  H12  106.22  3.000
 820  H13  C22  C23  110.43  3.000
 820  H12  C22  C23  109.79  3.000
 820  H13  C22  C21  109.56  3.000
 820  H12  C22  C21  106.91  3.000
 820  C23  C22  C21  113.62  3.000
 820  H16  C23  H15  107.86  3.000
 820  H16  C23  H14  107.50  3.000
 820  H15  C23  H14  107.67  3.000
 820  H16  C23  C22  111.78  3.000
 820  H15  C23  C22  110.99  3.000
 820  H14  C23  C22  110.86  3.000
 820  H18  C3   H17  105.96  3.000
 820  H18  C3   C4   108.67  3.000
 820  H17  C3   C4   109.56  3.000
 820  H18  C3   C2   109.54  3.000
 820  H17  C3   C2   109.07  3.000
 820  C4   C3   C2   113.75  3.000
 820  H21  C4   H20  107.51  3.000
 820  H21  C4   H19  107.24  3.000
 820  H20  C4   H19  107.49  3.000
 820  H21  C4   C3   112.03  3.000
 820  H20  C4   C3   111.26  3.000
 820  H19  C4   C3   111.09  3.000
 820  H23  C5   H22  106.48  3.000
 820  H23  C5   C6   109.72  3.000
 820  H22  C5   C6   108.81  3.000
 820  H23  C5   C2   109.04  3.000
 820  H22  C5   C2   108.86  3.000
 820  C6   C5   C2   113.68  3.000
 820  C7   C6   C5   120.71  3.000
 820  C7   C6   C11  117.23  3.000
 820  C5   C6   C11  122.05  3.000
 820  H24  C7   C8   118.33  3.000
 820  H24  C7   C6   119.06  3.000
 820  C8   C7   C6   122.61  3.000
 820  C9   C8   C7   118.87  3.000
 820  C9   C8   C12  120.49  3.000
 820  C7   C8   C12  120.64  3.000
 820  O33  C9   C8   116.09  3.000
 820  O33  C9   C10  124.34  3.000
 820  C8   C9   C10  119.57  3.000
 820  H25  N27  C13  119.15  3.000
 820  H25  N27  C12  116.63  3.000
 820  C13  N27  C12  124.10  3.000
 820  C9   O33  C21  119.40  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  Var_01    C21  O33  C9   C10    -2.60  30.0  2
 820  Var_02    C2   C5   C6   C11   100.21  30.0  2
 820  Var_03    O28  C13  C14  C15    35.16  30.0  2
 820  Var_04    N27  C13  C14  C15  -144.63  30.0  2
 820  Var_05    F32  C20  C17  C16    -9.82  30.0  2
 820  Var_06    F30  C20  C17  C16  -130.46  30.0  2
 820  Var_07    F31  C20  C17  C16   110.58  30.0  2
 820  Var_08    F32  C20  C17  C18   170.83  30.0  2
 820  Var_09    F30  C20  C17  C18    50.19  30.0  2
 820  Var_10    F31  C20  C17  C18   -68.77  30.0  2
 820  Var_11    O28  C13  C14  C19  -141.13  30.0  2
 820  Var_12    N27  C13  C14  C19    39.07  30.0  2
 820  Var_13    C7   C6   C5   C2    -78.51  30.0  2
 820  Var_14    C8   C9   O33  C21   177.82  30.0  1
 820  Var_15    N27  C12  C8   C7    116.31  30.0  2
 820  Var_16    N27  C12  C8   C9    -63.77  30.0  2
 820  Var_17    H22  C5   C6   C11  -138.30  30.0  2
 820  Var_18    H23  C5   C6   C11   -22.18  30.0  2
 820  Var_19    H22  C5   C6   C7     42.98  30.0  2
 820  Var_20    H23  C5   C6   C7    159.11  30.0  2
 820  Var_21    H3   C12  C8   C7   -123.10  30.0  2
 820  Var_22    H4   C12  C8   C7     -5.40  30.0  2
 820  Var_23    H3   C12  C8   C9     56.82  30.0  2
 820  Var_24    H4   C12  C8   C9    174.52  30.0  2
 820  Var_25    C8   C12  N27  C13   126.26  30.0  1
 820  Var_26    C9   O33  C21  C22   179.73  30.0  3
 820  Var_27    H25  N27  C12  C8    -49.85  30.0  3
 820  Var_28    H10  C21  O33  C9     59.28  30.0  1
 820  Var_29    H11  C21  O33  C9    -59.33  30.0  1
 820  Var_30    O33  C21  C22  C23   -63.53  30.0  2
 820  Var_31    H3   C12  N27  C13     3.75  30.0  1
 820  Var_32    H4   C12  N27  C13  -112.41  30.0  1
 820  Var_33    H19  C4   C3   C2   -175.99  30.0  3
 820  Var_34    H20  C4   C3   C2    -56.28  30.0  3
 820  Var_35    H21  C4   C3   C2     64.10  30.0  3
 820  Var_36    H14  C23  C22  C21  -174.92  30.0  3
 820  Var_37    H15  C23  C22  C21   -55.31  30.0  3
 820  Var_38    H16  C23  C22  C21    65.16  30.0  3
 820  Var_39    H10  C21  C22  C23    57.19  30.0  2
 820  Var_40    H11  C21  C22  C23   175.76  30.0  2
 820  Var_41    H12  C22  C21  O33   175.20  30.0  3
 820  Var_42    H13  C22  C21  O33    60.50  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

