# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 17:35:12 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OC(F)(F)F)cc4
#
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
 81H  81H  "(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol"
  ligand  50  36  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_81H
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
 81H  C10  C  CR16  0  -0.299  15.9334  11.8066  18.4178
 81H  C11  C  CR6   0   0.083  16.8155  10.7263  18.3954
 81H  C12  C  CR6   0   0.014  18.0181  10.7493  17.5449
 81H  C13  C  CR16  0  -0.103  18.7710  11.9130  17.3729
 81H  C15  C  CR16  0  -0.186  18.4525   9.6142  16.8681
 81H  C16  C  CR16  0  -0.304  19.5681   9.6819  16.0507
 81H  C17  C  CR6   0   0.040  20.2110  10.9032  15.9261
 81H  C18  C  CT    0   0.840  21.4132  11.0813  15.0276
 81H  C2   C  CT    0   1.073  12.2294  10.1988  20.1988
 81H  C21  C  CT    0   0.048  22.7843  11.0926  15.7752
 81H  C22  C  CH2   0  -0.346  23.0004  12.4321  16.5125
 81H  C27  C  CR15  0   0.166  24.7282  11.9060  18.2687
 81H  C29  C  CR6   0  -0.139  23.9017  10.7786  14.7857
 81H  C30  C  CR6   0   0.588  24.3599  11.6729  13.8251
 81H  C32  C  CR16  0  -0.559  25.3481  11.3636  12.9105
 81H  C33  C  CR6   0   0.545  25.8953  10.0991  12.9554
 81H  C35  C  CR16  0  -0.409  25.4898   9.1645  13.8855
 81H  C36  C  CR16  0  -0.261  24.4968   9.5174  14.7846
 81H  C6   C  CR6   0   0.309  14.5102  10.6422  19.9391
 81H  C7   C  CR16  0  -0.281  15.3748   9.5611  19.9500
 81H  C8   C  CR16  0  -0.303  16.5250   9.6106  19.1810
 81H  C9   C  CR16  0  -0.283  14.7811  11.7724  19.1878
 81H  F1   F  F     0  -0.298  12.3290   9.0086  19.6070
 81H  F19  F  F     0  -0.328  21.2655  12.2232  14.3129
 81H  F20  F  F     0  -0.322  21.4365  10.0711  14.1227
 81H  F3   F  F     0  -0.276  11.3290  10.1114  21.1643
 81H  F31  F  F     0  -0.305  23.8490  12.9074  13.7494
 81H  F34  F  F     0  -0.304  26.8409   9.7783  12.0673
 81H  F4   F  F     0  -0.299  11.7724  11.0517  19.2787
 81H  N14  N  N     0  -0.398  19.8312  11.9883  16.5869
 81H  N23  N  NR5   0  -0.270  24.3065  12.4547  17.1282
 81H  N24  N  N     0  -0.072  25.3509  13.0154  16.5330
 81H  N25  N  N     0  -0.126  26.3563  12.8183  17.2882
 81H  N26  N  N     0  -0.335  26.0104  12.1318  18.3801
 81H  O28  O  OH1   0  -0.645  22.7845  10.0500  16.7078
 81H  O5   O  O2    0  -0.521  13.3820  10.6030  20.7488
 81H  H1   H  HCR6  0   0.270  16.1272  12.6805  17.8092
 81H  H2   H  HCR6  0   0.275  18.5068  12.8191  17.9071
 81H  H3   H  HCR6  0   0.280  17.9127   8.6800  16.9555
 81H  H4   H  HCR6  0   0.286  19.9032   8.8038  15.5183
 81H  H5   H  HCH2  0   0.312  22.9254  13.3003  15.8676
 81H  H6   H  HCH2  0   0.319  22.2531  12.5506  17.2975
 81H  H7   H  HCR5  0   0.326  24.0982  11.3871  18.9717
 81H  H8   H  HCR6  0   0.304  25.6717  12.0960  12.1825
 81H  H9   H  HCR6  0   0.286  25.9319   8.1778  13.9107
 81H  H10  H  HCR6  0   0.287  24.1829   8.7777  15.5047
 81H  H11  H  HCR6  0   0.284  15.1635   8.6962  20.5649
 81H  H12  H  HCR6  0   0.271  17.2065   8.7700  19.2081
 81H  H13  H  HCR6  0   0.285  14.1106  12.6212  19.1982
 81H  H14  H  HOH1  0   0.477  22.1588  10.2261  17.4220

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
 81H  F34  C33  single    1.336  0.020  1.336
 81H  C33  C32  aromatic  1.379  0.020  1.379
 81H  C33  C35  aromatic  1.380  0.020  1.380
 81H  C32  C30  aromatic  1.382  0.020  1.382
 81H  C35  C36  aromatic  1.385  0.020  1.385
 81H  C30  F31  single    1.338  0.020  1.338
 81H  C30  C29  aromatic  1.390  0.020  1.390
 81H  F19  C18  single    1.355  0.020  1.355
 81H  C36  C29  aromatic  1.395  0.020  1.395
 81H  F20  C18  single    1.356  0.020  1.356
 81H  C29  C21  single    1.525  0.020  1.525
 81H  C18  C21  single    1.562  0.020  1.562
 81H  C18  C17  single    1.511  0.020  1.511
 81H  C21  C22  single    1.544  0.020  1.544
 81H  C21  O28  single    1.399  0.020  1.399
 81H  C17  C16  aromatic  1.386  0.020  1.386
 81H  C17  N14  aromatic  1.326  0.020  1.326
 81H  C16  C15  aromatic  1.385  0.020  1.385
 81H  C22  N23  single    1.444  0.020  1.444
 81H  N14  C13  aromatic  1.322  0.020  1.322
 81H  N24  N23  aromatic  1.326  0.020  1.326
 81H  N24  N25  aromatic  1.273  0.020  1.273
 81H  N23  C27  aromatic  1.334  0.020  1.334
 81H  N25  N26  aromatic  1.335  0.020  1.335
 81H  C13  C12  aromatic  1.397  0.020  1.397
 81H  C15  C12  aromatic  1.391  0.020  1.391
 81H  C12  C11  single    1.473  0.020  1.473
 81H  C27  N26  aromatic  1.307  0.020  1.307
 81H  C11  C10  aromatic  1.395  0.020  1.395
 81H  C11  C8   aromatic  1.395  0.020  1.395
 81H  C10  C9   aromatic  1.386  0.020  1.386
 81H  C8   C7   aromatic  1.385  0.020  1.385
 81H  C9   C6   aromatic  1.384  0.020  1.384
 81H  F4   C2   single    1.335  0.020  1.335
 81H  F1   C2   single    1.333  0.020  1.333
 81H  C7   C6   aromatic  1.384  0.020  1.384
 81H  C6   O5   single    1.389  0.020  1.389
 81H  C2   O5   single    1.340  0.020  1.340
 81H  C2   F3   single    1.323  0.020  1.323
 81H  C10  H1   single    0.930  0.020  1.080
 81H  C13  H2   single    0.930  0.020  1.080
 81H  C15  H3   single    0.930  0.020  1.080
 81H  C16  H4   single    0.930  0.020  1.080
 81H  C22  H5   single    0.970  0.020  1.090
 81H  C22  H6   single    0.970  0.020  1.090
 81H  C27  H7   single    0.930  0.020  1.080
 81H  C32  H8   single    0.930  0.020  1.080
 81H  C35  H9   single    0.930  0.020  1.080
 81H  C36  H10  single    0.930  0.020  1.080
 81H  C7   H11  single    0.930  0.020  1.080
 81H  C8   H12  single    0.930  0.020  1.080
 81H  C9   H13  single    0.930  0.020  1.080
 81H  O28  H14  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
 81H  H1   C10  C9   118.76  3.000
 81H  H1   C10  C11  120.20  3.000
 81H  C9   C10  C11  121.02  3.000
 81H  C8   C11  C12  120.50  3.000
 81H  C8   C11  C10  118.60  3.000
 81H  C12  C11  C10  120.89  3.000
 81H  C15  C12  C13  116.84  3.000
 81H  C15  C12  C11  121.54  3.000
 81H  C13  C12  C11  121.62  3.000
 81H  H2   C13  N14  116.14  3.000
 81H  H2   C13  C12  120.27  3.000
 81H  N14  C13  C12  123.58  3.000
 81H  H3   C15  C16  119.44  3.000
 81H  H3   C15  C12  120.61  3.000
 81H  C16  C15  C12  119.93  3.000
 81H  H4   C16  C17  121.88  3.000
 81H  H4   C16  C15  120.08  3.000
 81H  C17  C16  C15  118.03  3.000
 81H  N14  C17  C18  115.32  3.000
 81H  N14  C17  C16  122.93  3.000
 81H  C18  C17  C16  121.76  3.000
 81H  F20  C18  F19  106.12  3.000
 81H  F20  C18  C21  108.04  3.000
 81H  F19  C18  C21  110.00  3.000
 81H  C21  C18  C17  114.50  3.000
 81H  F20  C18  C17  108.82  3.000
 81H  F19  C18  C17  109.03  3.000
 81H  O5   C2   F4   112.62  3.000
 81H  O5   C2   F3   107.81  3.000
 81H  F4   C2   F3   108.19  3.000
 81H  F3   C2   F1   108.42  3.000
 81H  O5   C2   F1   112.79  3.000
 81H  F4   C2   F1   106.86  3.000
 81H  O28  C21  C29  106.20  3.000
 81H  O28  C21  C22  109.16  3.000
 81H  C29  C21  C22  112.70  3.000
 81H  O28  C21  C18  108.29  3.000
 81H  C22  C21  C18  110.96  3.000
 81H  C29  C21  C18  109.34  3.000
 81H  H6   C22  H5   107.09  3.000
 81H  H6   C22  N23  108.13  3.000
 81H  H5   C22  N23  107.68  3.000
 81H  H6   C22  C21  110.01  3.000
 81H  H5   C22  C21  113.64  3.000
 81H  N23  C22  C21  110.10  3.000
 81H  H7   C27  N26  126.97  3.000
 81H  H7   C27  N23  124.83  3.000
 81H  N26  C27  N23  108.18  3.000
 81H  C36  C29  C30  116.14  3.000
 81H  C36  C29  C21  119.96  3.000
 81H  C30  C29  C21  123.87  3.000
 81H  F31  C30  C32  116.24  3.000
 81H  F31  C30  C29  120.45  3.000
 81H  C32  C30  C29  123.31  3.000
 81H  H8   C32  C33  121.60  3.000
 81H  H8   C32  C30  120.51  3.000
 81H  C33  C32  C30  117.89  3.000
 81H  F34  C33  C35  119.57  3.000
 81H  C35  C33  C32  121.78  3.000
 81H  F34  C33  C32  118.65  3.000
 81H  H9   C35  C36  120.69  3.000
 81H  H9   C35  C33  120.91  3.000
 81H  C36  C35  C33  118.41  3.000
 81H  H10  C36  C35  117.85  3.000
 81H  H10  C36  C29  119.69  3.000
 81H  C35  C36  C29  122.47  3.000
 81H  O5   C6   C9   119.89  3.000
 81H  O5   C6   C7   118.72  3.000
 81H  C9   C6   C7   121.32  3.000
 81H  H11  C7   C8   120.43  3.000
 81H  H11  C7   C6   120.45  3.000
 81H  C8   C7   C6   119.11  3.000
 81H  H12  C8   C7   118.78  3.000
 81H  H12  C8   C11  120.26  3.000
 81H  C7   C8   C11  120.95  3.000
 81H  H13  C9   C6   120.95  3.000
 81H  H13  C9   C10  120.08  3.000
 81H  C6   C9   C10  118.97  3.000
 81H  C17  N14  C13  118.64  3.000
 81H  N24  N23  C27  107.97  3.000
 81H  C27  N23  C22  130.09  3.000
 81H  N24  N23  C22  121.83  3.000
 81H  N25  N24  N23  106.88  3.000
 81H  N26  N25  N24  111.11  3.000
 81H  N25  N26  C27  105.85  3.000
 81H  H14  O28  C21  110.92  3.000
 81H  C6   O5   C2   117.90  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
 81H  CONST_03  C7   C8   C11  C10     0.00   0.0  0
 81H  CONST_04  C7   C6   C9   C10     0.00   0.0  0
 81H  CONST_05  N14  C13  C12  C11   180.00   0.0  0
 81H  CONST_06  C16  C15  C12  C11   180.00   0.0  0
 81H  CONST_07  C6   C9   C10  C11     0.00   0.0  0
 81H  CONST_08  C6   C7   C8   C11     0.00   0.0  0
 81H  CONST_09  C17  N14  C13  C12     0.00   0.0  0
 81H  CONST_10  C17  C16  C15  C12     0.00   0.0  0
 81H  CONST_11  C9   C10  C11  C12   180.00   0.0  0
 81H  CONST_12  C7   C8   C11  C12   180.00   0.0  0
 81H  CONST_13  C16  C17  N14  C13     0.00   0.0  0
 81H  CONST_14  C16  C15  C12  C13     0.00   0.0  0
 81H  CONST_16  N14  C17  C16  C15     0.00   0.0  0
 81H  CONST_17  N14  C13  C12  C15     0.00   0.0  0
 81H  CONST_19  N25  N24  N23  C27     0.00   0.0  0
 81H  CONST_20  N24  N25  N26  C27     0.00   0.0  0
 81H  CONST_21  C33  C32  C30  C29     0.00   0.0  0
 81H  CONST_22  C33  C35  C36  C29     0.00   0.0  0
 81H  CONST_23  C35  C33  C32  C30     0.00   0.0  0
 81H  CONST_24  C35  C36  C29  C30     0.00   0.0  0
 81H  CONST_25  C36  C35  C33  C32     0.00   0.0  0
 81H  CONST_26  C36  C29  C30  C32     0.00   0.0  0
 81H  CONST_27  C9   C10  C11  C8      0.00   0.0  0
 81H  CONST_28  C9   C6   C7   C8      0.00   0.0  0
 81H  CONST_29  N26  N25  N24  N23     0.00   0.0  0
 81H  CONST_30  N25  N26  C27  N23     0.00   0.0  0
 81H  CONST_31  N26  C27  N23  N24     0.00   0.0  0
 81H  CONST_32  O5   C6   C9   C10   180.00   0.0  0
 81H  CONST_33  C18  C17  N14  C13   180.00   0.0  0
 81H  CONST_34  C18  C17  C16  C15   180.00   0.0  0
 81H  CONST_35  C32  C30  C29  C21   180.00   0.0  0
 81H  CONST_36  C35  C36  C29  C21   180.00   0.0  0
 81H  CONST_37  N25  N24  N23  C22   180.00   0.0  0
 81H  CONST_38  N26  C27  N23  C22   180.00   0.0  0
 81H  CONST_39  F34  C33  C32  C30   180.00   0.0  0
 81H  CONST_40  F31  C30  C32  C33   180.00   0.0  0
 81H  CONST_41  F34  C33  C35  C36   180.00   0.0  0
 81H  CONST_42  F31  C30  C29  C36   180.00   0.0  0
 81H  CONST_43  O5   C6   C7   C8    180.00   0.0  0
 81H  CONST_44  H12  C8   C11  C10   180.00   0.0  0
 81H  CONST_45  H2   C13  C12  C11     0.00   0.0  0
 81H  CONST_46  H3   C15  C12  C11     0.00   0.0  0
 81H  CONST_47  H13  C9   C10  C11   180.00   0.0  0
 81H  CONST_48  H11  C7   C8   C11   180.00   0.0  0
 81H  CONST_49  H4   C16  C15  C12   180.00   0.0  0
 81H  CONST_50  H1   C10  C11  C12     0.00   0.0  0
 81H  CONST_51  H12  C8   C11  C12     0.00   0.0  0
 81H  CONST_52  H3   C15  C12  C13   180.00   0.0  0
 81H  CONST_53  H2   C13  C12  C15   180.00   0.0  0
 81H  CONST_54  H3   C15  C16  C17   180.00   0.0  0
 81H  CONST_55  H2   C13  N14  C17   180.00   0.0  0
 81H  CONST_56  H8   C32  C30  C29   180.00   0.0  0
 81H  CONST_57  H9   C35  C36  C29   180.00   0.0  0
 81H  CONST_58  H10  C36  C29  C30   180.00   0.0  0
 81H  CONST_59  H9   C35  C33  C32   180.00   0.0  0
 81H  CONST_60  H10  C36  C35  C33   180.00   0.0  0
 81H  CONST_61  H8   C32  C33  C35   180.00   0.0  0
 81H  CONST_62  H1   C10  C9   C6    180.00   0.0  0
 81H  CONST_63  H12  C8   C7   C6    180.00   0.0  0
 81H  CONST_64  H13  C9   C6   C7    180.00   0.0  0
 81H  CONST_65  H1   C10  C11  C8    180.00   0.0  0
 81H  CONST_66  H11  C7   C6   C9    180.00   0.0  0
 81H  CONST_67  H4   C16  C17  N14   180.00   0.0  0
 81H  CONST_68  H7   C27  N23  N24   180.00   0.0  0
 81H  CONST_69  H7   C27  N26  N25   180.00   0.0  0
 81H  Var_01    F19  C18  C17  C16   134.95  30.0  1
 81H  Var_02    F20  C18  C17  C16    19.62  30.0  1
 81H  Var_03    C21  C18  C17  C16  -101.36  30.0  1
 81H  Var_04    C9   C6   O5   C2     86.91  30.0  2
 81H  Var_05    C7   C6   O5   C2    -95.93  30.0  2
 81H  Var_06    N14  C17  C18  C21    78.05  30.0  2
 81H  Var_07    N24  N23  C22  C21    95.85  30.0  2
 81H  Var_08    C27  N23  C22  C21   -79.92  30.0  2
 81H  Var_09    N14  C17  C18  F19   -45.64  30.0  2
 81H  Var_10    N14  C17  C18  F20  -160.97  30.0  2
 81H  Var_11    H5   C22  N23  C27   155.69  30.0  2
 81H  Var_12    H6   C22  N23  C27    40.30  30.0  2
 81H  Var_13    H5   C22  N23  N24   -28.54  30.0  2
 81H  Var_14    H6   C22  N23  N24  -143.93  30.0  2
 81H  Var_15    F4   C2   O5   C6    -66.77  30.0  1
 81H  Var_16    F1   C2   O5   C6     54.29  30.0  1
 81H  Var_17    F3   C2   O5   C6    173.95  30.0  1

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
 81H  chir_01  C21  C29  C22  O28  positiv

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
 81H  plan-1  C22  0.020
 81H  plan-1  C27  0.020
 81H  plan-1  N23  0.020
 81H  plan-1  N24  0.020
 81H  plan-1  N25  0.020
 81H  plan-1  N26  0.020
 81H  plan-1  H7   0.020
 81H  plan-2  C10  0.020
 81H  plan-2  C11  0.020
 81H  plan-2  C12  0.020
 81H  plan-2  C6   0.020
 81H  plan-2  C7   0.020
 81H  plan-2  C8   0.020
 81H  plan-2  C9   0.020
 81H  plan-2  O5   0.020
 81H  plan-2  H1   0.020
 81H  plan-2  H11  0.020
 81H  plan-2  H12  0.020
 81H  plan-2  H13  0.020
 81H  plan-3  C11  0.020
 81H  plan-3  C12  0.020
 81H  plan-3  C13  0.020
 81H  plan-3  C15  0.020
 81H  plan-3  C16  0.020
 81H  plan-3  C17  0.020
 81H  plan-3  C18  0.020
 81H  plan-3  N14  0.020
 81H  plan-3  H2   0.020
 81H  plan-3  H3   0.020
 81H  plan-3  H4   0.020
 81H  plan-4  C21  0.020
 81H  plan-4  C29  0.020
 81H  plan-4  C30  0.020
 81H  plan-4  C32  0.020
 81H  plan-4  C33  0.020
 81H  plan-4  C35  0.020
 81H  plan-4  C36  0.020
 81H  plan-4  F31  0.020
 81H  plan-4  F34  0.020
 81H  plan-4  H8   0.020
 81H  plan-4  H9   0.020
 81H  plan-4  H10  0.020

