# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 18:51:21 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](Cc1ccc(F)cc1)[C@@H](n2cncn2)c3ccc(cc3)C#N
#
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
 FNZ  FNZ  4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile  ligand  39  24  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FNZ
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
 FNZ  C1    C  CH1   0  -0.252  -0.8166  -0.8036  -0.7362
 FNZ  C2    C  CH1   0   0.050   0.4761  -0.0306  -0.3931
 FNZ  C3    C  CH2   0  -0.583   1.7294  -0.7612  -0.8851
 FNZ  C4    C  CR6   0   0.152   2.9815  -0.0368  -0.4813
 FNZ  C5    C  CR16  0  -0.285   3.5258  -0.2226   0.7872
 FNZ  C6    C  CR16  0  -0.395   4.6601   0.4644   1.1949
 FNZ  C7    C  CR6   0   0.510   5.2497   1.3448   0.3087
 FNZ  C8    C  CR16  0  -0.397   4.7440   1.5560  -0.9587
 FNZ  C9    C  CR16  0  -0.302   3.6053   0.8609  -1.3426
 FNZ  C10   C  CR6   0   0.228  -2.0485   0.0008  -0.3929
 FNZ  C11   C  CR16  0  -0.308  -2.7789   0.6053  -1.4096
 FNZ  C12   C  CR16  0  -0.223  -3.8993   1.3648  -1.1220
 FNZ  C13   C  CR6   0  -0.008  -4.2952   1.5240   0.2043
 FNZ  C14   C  CR16  0  -0.219  -3.5698   0.9237   1.2331
 FNZ  C15   C  CR16  0  -0.287  -2.4531   0.1678   0.9282
 FNZ  C16   C  CSP   0   0.058  -5.4519   2.3013   0.5125
 FNZ  C17   C  CR15  0   0.006  -1.4117  -4.0876   0.1726
 FNZ  C18   C  CR15  0   0.093  -0.3906  -2.5185   1.0828
 FNZ  O2    O  OH1   0  -0.638   0.3909   1.2637  -0.9190
 FNZ  F7    F  F     0  -0.317   6.3525   2.0121   0.6901
 FNZ  N1    N  NS    0  -0.249  -6.3879   2.9250   0.7622
 FNZ  N2    N  NR5   0  -0.270  -0.8549  -2.1095  -0.1048
 FNZ  N3    N  N     0  -0.245  -1.5184  -3.1108  -0.6935
 FNZ  N4    N  N     0  -0.453  -0.7210  -3.7720   1.2886
 FNZ  H1    H  HCH1  0   0.308  -0.8162  -1.0005  -1.8113
 FNZ  H2    H  HCH1  0   0.256   0.5375   0.1030   0.6923
 FNZ  H3C1  H  HCH2  0   0.272   1.7508  -1.7801  -0.4951
 FNZ  H3C2  H  HCH2  0   0.272   1.6788  -0.8544  -1.9744
 FNZ  H5    H  HCR6  0   0.256   3.0631  -0.9200   1.4759
 FNZ  H6    H  HCR6  0   0.279   5.0769   0.3132   2.1818
 FNZ  H8    H  HCR6  0   0.279   5.2268   2.2494  -1.6348
 FNZ  H9    H  HCR6  0   0.258   3.2093   1.0174  -2.3385
 FNZ  H11   H  HCR6  0   0.274  -2.4776   0.4778  -2.4415
 FNZ  H12   H  HCR6  0   0.285  -4.4640   1.8271  -1.9199
 FNZ  H14   H  HCR6  0   0.286  -3.8786   1.0478   2.2618
 FNZ  H15   H  HCR6  0   0.268  -1.9046  -0.2912   1.7411
 FNZ  H18   H  HCR5  0   0.314   0.1778  -1.8969   1.7574
 FNZ  HA    H  HOH1  0   0.450   0.4529   1.2179  -1.8800
 FNZ  H17   H  HCR5  0   0.278  -1.8419  -5.0610  -0.0070

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
 FNZ  C1   C2    single    1.545  0.020  1.545
 FNZ  C1   C10   single    1.511  0.020  1.511
 FNZ  C1   N2    single    1.451  0.020  1.451
 FNZ  C1   H1    single    0.970  0.020  1.090
 FNZ  C2   C3    single    1.532  0.020  1.532
 FNZ  C2   O2    single    1.400  0.020  1.400
 FNZ  C2   H2    single    0.970  0.020  1.090
 FNZ  C3   C4    single    1.502  0.020  1.502
 FNZ  C3   H3C1  single    0.970  0.020  1.090
 FNZ  C3   H3C2  single    0.970  0.020  1.090
 FNZ  C4   C5    aromatic  1.393  0.020  1.393
 FNZ  C4   C9    aromatic  1.392  0.020  1.392
 FNZ  C5   C6    aromatic  1.387  0.020  1.387
 FNZ  C5   H5    single    0.930  0.020  1.080
 FNZ  C6   C7    aromatic  1.381  0.020  1.381
 FNZ  C6   H6    single    0.930  0.020  1.080
 FNZ  C7   C8    aromatic  1.381  0.020  1.381
 FNZ  C7   F7    single    1.344  0.020  1.344
 FNZ  C8   C9    aromatic  1.388  0.020  1.388
 FNZ  C8   H8    single    0.930  0.020  1.080
 FNZ  C9   H9    single    0.930  0.020  1.080
 FNZ  C10  C11   aromatic  1.390  0.020  1.390
 FNZ  C10  C15   aromatic  1.392  0.020  1.392
 FNZ  C11  C12   aromatic  1.384  0.020  1.384
 FNZ  C11  H11   single    0.930  0.020  1.080
 FNZ  C12  C13   aromatic  1.393  0.020  1.393
 FNZ  C12  H12   single    0.930  0.020  1.080
 FNZ  C13  C14   aromatic  1.395  0.020  1.395
 FNZ  C13  C16   single    1.427  0.020  1.427
 FNZ  C14  C15   aromatic  1.383  0.020  1.383
 FNZ  C14  H14   single    0.930  0.020  1.080
 FNZ  C15  H15   single    0.930  0.020  1.080
 FNZ  C16  N1    triple    1.152  0.020  1.152
 FNZ  C17  N3    aromatic  1.310  0.020  1.310
 FNZ  C17  N4    aromatic  1.350  0.020  1.350
 FNZ  C17  H17   single    0.930  0.020  1.080
 FNZ  C18  N2    aromatic  1.339  0.020  1.339
 FNZ  C18  N4    aromatic  1.313  0.020  1.313
 FNZ  C18  H18   single    0.930  0.020  1.080
 FNZ  O2   HA    single    0.850  0.020  0.980
 FNZ  N2   N3    aromatic  1.338  0.020  1.338

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
 FNZ  H1    C1   N2    105.42  3.000
 FNZ  H1    C1   C10   108.64  3.000
 FNZ  N2    C1   C10   111.02  3.000
 FNZ  H1    C1   C2    107.96  3.000
 FNZ  N2    C1   C2    112.07  3.000
 FNZ  C10   C1   C2    111.44  3.000
 FNZ  H2    C2   O2    105.24  3.000
 FNZ  H2    C2   C3    109.30  3.000
 FNZ  O2    C2   C3    111.72  3.000
 FNZ  H2    C2   C1    109.15  3.000
 FNZ  O2    C2   C1    109.17  3.000
 FNZ  C3    C2   C1    112.00  3.000
 FNZ  H3C2  C3   H3C1  106.09  3.000
 FNZ  H3C2  C3   C4    110.32  3.000
 FNZ  H3C1  C3   C4    109.75  3.000
 FNZ  H3C2  C3   C2    108.81  3.000
 FNZ  H3C1  C3   C2    110.28  3.000
 FNZ  C4    C3   C2    111.45  3.000
 FNZ  C9    C4   C5    118.33  3.000
 FNZ  C9    C4   C3    121.23  3.000
 FNZ  C5    C4   C3    120.42  3.000
 FNZ  H5    C5   C6    118.75  3.000
 FNZ  H5    C5   C4    119.85  3.000
 FNZ  C6    C5   C4    121.40  3.000
 FNZ  H6    C6   C7    120.65  3.000
 FNZ  H6    C6   C5    120.91  3.000
 FNZ  C7    C6   C5    118.43  3.000
 FNZ  F7    C7   C8    119.02  3.000
 FNZ  F7    C7   C6    118.98  3.000
 FNZ  C8    C7   C6    122.00  3.000
 FNZ  H8    C8   C9    120.93  3.000
 FNZ  H8    C8   C7    120.53  3.000
 FNZ  C9    C8   C7    118.54  3.000
 FNZ  H9    C9   C8    118.80  3.000
 FNZ  H9    C9   C4    119.89  3.000
 FNZ  C8    C9   C4    121.30  3.000
 FNZ  C15   C10  C11   119.30  3.000
 FNZ  C15   C10  C1    121.10  3.000
 FNZ  C11   C10  C1    119.59  3.000
 FNZ  H11   C11  C12   119.22  3.000
 FNZ  H11   C11  C10   119.98  3.000
 FNZ  C12   C11  C10   120.80  3.000
 FNZ  H12   C12  C13   120.34  3.000
 FNZ  H12   C12  C11   120.28  3.000
 FNZ  C13   C12  C11   119.38  3.000
 FNZ  C16   C13  C14   119.78  3.000
 FNZ  C16   C13  C12   119.87  3.000
 FNZ  C14   C13  C12   120.35  3.000
 FNZ  H14   C14  C15   120.22  3.000
 FNZ  H14   C14  C13   120.26  3.000
 FNZ  C15   C14  C13   119.52  3.000
 FNZ  H15   C15  C14   118.38  3.000
 FNZ  H15   C15  C10   120.97  3.000
 FNZ  C14   C15  C10   120.65  3.000
 FNZ  N1    C16  C13   180.00  3.000
 FNZ  H17   C17  N4    123.53  3.000
 FNZ  H17   C17  N3    122.01  3.000
 FNZ  N4    C17  N3    114.45  3.000
 FNZ  H18   C18  N4    125.79  3.000
 FNZ  H18   C18  N2    124.13  3.000
 FNZ  N4    C18  N2    110.09  3.000
 FNZ  HA    O2   C2    109.07  3.000
 FNZ  N3    N2   C18   109.49  3.000
 FNZ  N3    N2   C1    119.68  3.000
 FNZ  C18   N2   C1    130.67  3.000
 FNZ  N2    N3   C17   103.11  3.000
 FNZ  C18   N4   C17   102.86  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
 FNZ  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 FNZ  CONST_02  C7   C8   C9   C4     0.00   0.0  0
 FNZ  CONST_03  C8   C9   C4   C5     0.00   0.0  0
 FNZ  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 FNZ  CONST_05  C9   C4   C5   C6     0.00   0.0  0
 FNZ  CONST_06  C9   C8   C7   C6     0.00   0.0  0
 FNZ  CONST_07  C13  C12  C11  C10    0.00   0.0  0
 FNZ  CONST_08  C13  C14  C15  C10    0.00   0.0  0
 FNZ  CONST_09  C14  C15  C10  C11    0.00   0.0  0
 FNZ  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 FNZ  CONST_11  C15  C10  C11  C12    0.00   0.0  0
 FNZ  CONST_12  C15  C14  C13  C12    0.00   0.0  0
 FNZ  CONST_13  C18  N2   N3   C17    0.00   0.0  0
 FNZ  CONST_14  N2   C18  N4   C17    0.00   0.0  0
 FNZ  CONST_15  N3   C17  N4   C18    0.00   0.0  0
 FNZ  CONST_16  N4   C17  N3   N2     0.00   0.0  0
 FNZ  CONST_17  N4   C18  N2   N3     0.00   0.0  0
 FNZ  CONST_18  C12  C11  C10  C1   180.00   0.0  0
 FNZ  CONST_19  C14  C15  C10  C1   180.00   0.0  0
 FNZ  CONST_20  N4   C18  N2   C1   180.00   0.0  0
 FNZ  CONST_21  C17  N3   N2   C1   180.00   0.0  0
 FNZ  CONST_22  C6   C5   C4   C3   180.00   0.0  0
 FNZ  CONST_23  C8   C9   C4   C3   180.00   0.0  0
 FNZ  CONST_24  F7   C7   C6   C5   180.00   0.0  0
 FNZ  CONST_25  F7   C7   C8   C9   180.00   0.0  0
 FNZ  CONST_26  C16  C13  C12  C11  180.00   0.0  0
 FNZ  CONST_27  C16  C13  C14  C15  180.00   0.0  0
 FNZ  CONST_28  H6   C6   C5   C4   180.00   0.0  0
 FNZ  CONST_29  H8   C8   C9   C4   180.00   0.0  0
 FNZ  CONST_30  H9   C9   C4   C5   180.00   0.0  0
 FNZ  CONST_31  H5   C5   C6   C7   180.00   0.0  0
 FNZ  CONST_32  H12  C12  C11  C10  180.00   0.0  0
 FNZ  CONST_33  H14  C14  C15  C10  180.00   0.0  0
 FNZ  CONST_34  H15  C15  C10  C11  180.00   0.0  0
 FNZ  CONST_35  H11  C11  C12  C13  180.00   0.0  0
 FNZ  CONST_36  H18  C18  N4   C17  180.00   0.0  0
 FNZ  CONST_37  H17  C17  N4   C18  180.00   0.0  0
 FNZ  Var_01    C5   C4   C3   C2    83.25  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
 FNZ  chir_01  C1  C2  C10  N2  positiv
 FNZ  chir_02  C2  O2  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
 FNZ  plan-1  C1   0.020
 FNZ  plan-1  C17  0.020
 FNZ  plan-1  C18  0.020
 FNZ  plan-1  N2   0.020
 FNZ  plan-1  N3   0.020
 FNZ  plan-1  N4   0.020
 FNZ  plan-1  H18  0.020
 FNZ  plan-1  H17  0.020
 FNZ  plan-2  C3   0.020
 FNZ  plan-2  C4   0.020
 FNZ  plan-2  C5   0.020
 FNZ  plan-2  C6   0.020
 FNZ  plan-2  C7   0.020
 FNZ  plan-2  C8   0.020
 FNZ  plan-2  C9   0.020
 FNZ  plan-2  F7   0.020
 FNZ  plan-2  H5   0.020
 FNZ  plan-2  H6   0.020
 FNZ  plan-2  H8   0.020
 FNZ  plan-2  H9   0.020
 FNZ  plan-3  C1   0.020
 FNZ  plan-3  C10  0.020
 FNZ  plan-3  C11  0.020
 FNZ  plan-3  C12  0.020
 FNZ  plan-3  C13  0.020
 FNZ  plan-3  C14  0.020
 FNZ  plan-3  C15  0.020
 FNZ  plan-3  C16  0.020
 FNZ  plan-3  N1   0.020
 FNZ  plan-3  H11  0.020
 FNZ  plan-3  H12  0.020
 FNZ  plan-3  H14  0.020
 FNZ  plan-3  H15  0.020

