# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 02:49:05 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1cc(F)ccc1[C@H](O)c2[nH]ccn2
#
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
 8TZ  8TZ  (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol  ligand  32  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8TZ
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
 8TZ  C1   C  CR16  0  -0.467   2.4890   0.3889  -0.5460
 8TZ  C2   C  CR6   0   0.542   2.8364  -0.9381  -0.4133
 8TZ  C3   C  CR16  0  -0.422   1.9134  -1.9078  -0.0763
 8TZ  C4   C  CR16  0  -0.255   0.6044  -1.5057   0.1268
 8TZ  C5   C  CR6   0   0.044   0.2141  -0.1728   0.0055
 8TZ  C6   C  CR6   0   0.116   1.1710   0.7926  -0.3324
 8TZ  C7   C  CH2   0  -0.537   0.8689   2.2637  -0.4255
 8TZ  C8   C  CH2   0  -0.420   0.9949   2.9645   0.9300
 8TZ  C9   C  CH1   0  -0.138  -1.2148   0.1932   0.3398
 8TZ  C10  C  CR5   0   0.424  -2.2063  -0.7555  -0.2774
 8TZ  O1   O  OH1   0  -0.646  -1.4217   0.3004   1.7325
 8TZ  N1   N  NR15  0  -0.599  -3.3285  -1.1397   0.3639
 8TZ  C11  C  CR15  0  -0.106  -4.0454  -1.9319  -0.4853
 8TZ  C12  C  CR15  0  -0.225  -3.3040  -1.9855  -1.6305
 8TZ  N2   N  N     0  -0.443  -2.1605  -1.2494  -1.4891
 8TZ  F1   F  F     0  -0.316   4.1127  -1.2981  -0.6246
 8TZ  C13  C  CH3   0  -0.666   0.7143   4.4564   0.8343
 8TZ  H1   H  HCR6  0   0.270   3.2438   1.1191  -0.8133
 8TZ  H2   H  HCR6  0   0.278   2.2030  -2.9459   0.0179
 8TZ  H3   H  HCR6  0   0.269  -0.1312  -2.2611   0.3763
 8TZ  H4   H  HCH2  0   0.253   1.5666   2.7244  -1.1296
 8TZ  H5   H  HCH2  0   0.246  -0.1272   2.4426  -0.8364
 8TZ  H6   H  HCH2  0   0.229   0.3129   2.5003   1.6464
 8TZ  H7   H  HCH2  0   0.226   2.0032   2.8001   1.3197
 8TZ  H8   H  HCH1  0   0.273  -1.4379   1.1867  -0.0561
 8TZ  H9   H  HOH1  0   0.453  -1.0396  -0.4719   2.1652
 8TZ  H10  H  HNR5  0   0.414  -3.5884  -0.8824   1.3029
 8TZ  H11  H  HCR5  0   0.283  -4.9854  -2.3763  -0.2068
 8TZ  H12  H  HCR5  0   0.247  -3.5282  -2.5209  -2.5402
 8TZ  H14  H  HCH3  0   0.220   1.4050   4.9441   0.1440
 8TZ  H15  H  HCH3  0   0.220  -0.2989   4.6456   0.4757
 8TZ  H16  H  HCH3  0   0.231   0.8183   4.9412   1.8052

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
 8TZ  C3   C4   aromatic  1.384  0.020  1.384
 8TZ  C3   C2   aromatic  1.380  0.020  1.380
 8TZ  F1   C2   single    1.343  0.020  1.343
 8TZ  C4   C5   aromatic  1.394  0.020  1.394
 8TZ  C2   C1   aromatic  1.378  0.020  1.378
 8TZ  N1   C11  aromatic  1.365  0.020  1.365
 8TZ  N1   C10  aromatic  1.348  0.020  1.348
 8TZ  C11  C12  aromatic  1.365  0.020  1.365
 8TZ  O1   C9   single    1.412  0.020  1.412
 8TZ  C5   C9   single    1.512  0.020  1.512
 8TZ  C5   C6   aromatic  1.401  0.020  1.401
 8TZ  C1   C6   aromatic  1.395  0.020  1.395
 8TZ  C10  C9   single    1.505  0.020  1.505
 8TZ  C10  N2   aromatic  1.309  0.020  1.309
 8TZ  C6   C7   single    1.505  0.020  1.505
 8TZ  C12  N2   aromatic  1.367  0.020  1.367
 8TZ  C8   C7   single    1.531  0.020  1.531
 8TZ  C8   C13  single    1.521  0.020  1.521
 8TZ  C1   H1   single    0.930  0.020  1.080
 8TZ  C3   H2   single    0.930  0.020  1.080
 8TZ  C4   H3   single    0.930  0.020  1.080
 8TZ  C7   H4   single    0.970  0.020  1.090
 8TZ  C7   H5   single    0.970  0.020  1.090
 8TZ  C8   H6   single    0.970  0.020  1.090
 8TZ  C8   H7   single    0.970  0.020  1.090
 8TZ  C9   H8   single    0.970  0.020  1.090
 8TZ  O1   H9   single    0.850  0.020  0.980
 8TZ  N1   H10  single    0.860  0.020  1.020
 8TZ  C11  H11  single    0.930  0.020  1.080
 8TZ  C12  H12  single    0.930  0.020  1.080
 8TZ  C13  H14  single    0.970  0.020  1.090
 8TZ  C13  H15  single    0.970  0.020  1.090
 8TZ  C13  H16  single    0.970  0.020  1.090

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
 8TZ  H1   C1   C6   120.06  3.000
 8TZ  H1   C1   C2   119.80  3.000
 8TZ  C6   C1   C2   120.14  3.000
 8TZ  F1   C2   C3   119.05  3.000
 8TZ  F1   C2   C1   118.85  3.000
 8TZ  C3   C2   C1   122.10  3.000
 8TZ  H2   C3   C4   121.27  3.000
 8TZ  H2   C3   C2   121.09  3.000
 8TZ  C4   C3   C2   117.65  3.000
 8TZ  H3   C4   C5   119.77  3.000
 8TZ  H3   C4   C3   118.25  3.000
 8TZ  C5   C4   C3   121.98  3.000
 8TZ  C9   C5   C6   122.14  3.000
 8TZ  C6   C5   C4   119.26  3.000
 8TZ  C9   C5   C4   118.47  3.000
 8TZ  C7   C6   C5   123.48  3.000
 8TZ  C7   C6   C1   117.59  3.000
 8TZ  C5   C6   C1   118.88  3.000
 8TZ  H5   C7   H4   105.71  3.000
 8TZ  H5   C7   C8   109.46  3.000
 8TZ  H4   C7   C8   108.95  3.000
 8TZ  H5   C7   C6   111.50  3.000
 8TZ  H4   C7   C6   108.89  3.000
 8TZ  C8   C7   C6   112.10  3.000
 8TZ  H7   C8   H6   106.14  3.000
 8TZ  H7   C8   C13  109.88  3.000
 8TZ  H6   C8   C13  110.05  3.000
 8TZ  H7   C8   C7   108.83  3.000
 8TZ  H6   C8   C7   109.55  3.000
 8TZ  C13  C8   C7   112.21  3.000
 8TZ  H8   C9   O1   104.98  3.000
 8TZ  H8   C9   C10  106.87  3.000
 8TZ  O1   C9   C10  110.84  3.000
 8TZ  H8   C9   C5   109.45  3.000
 8TZ  C10  C9   C5   112.29  3.000
 8TZ  O1   C9   C5   112.01  3.000
 8TZ  N2   C10  N1   111.21  3.000
 8TZ  N2   C10  C9   126.47  3.000
 8TZ  N1   C10  C9   122.21  3.000
 8TZ  H9   O1   C9   108.89  3.000
 8TZ  H10  N1   C11  126.34  3.000
 8TZ  H10  N1   C10  125.80  3.000
 8TZ  C11  N1   C10  107.86  3.000
 8TZ  H11  C11  C12  132.46  3.000
 8TZ  H11  C11  N1   122.50  3.000
 8TZ  C12  C11  N1   105.04  3.000
 8TZ  H12  C12  N2   121.87  3.000
 8TZ  H12  C12  C11  127.86  3.000
 8TZ  N2   C12  C11  110.26  3.000
 8TZ  C12  N2   C10  105.64  3.000
 8TZ  H16  C13  H15  107.71  3.000
 8TZ  H16  C13  H14  107.71  3.000
 8TZ  H15  C13  H14  107.60  3.000
 8TZ  H16  C13  C8   111.25  3.000
 8TZ  H15  C13  C8   111.22  3.000
 8TZ  H14  C13  C8   111.18  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
 8TZ  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 8TZ  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 8TZ  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 8TZ  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 8TZ  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 8TZ  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 8TZ  CONST_07  C12  C11  N1   C10    0.00   0.0  0
 8TZ  CONST_08  C11  C12  N2   C10    0.00   0.0  0
 8TZ  CONST_09  N2   C12  C11  N1     0.00   0.0  0
 8TZ  CONST_10  C12  N2   C10  N1     0.00   0.0  0
 8TZ  CONST_11  N2   C10  N1   C11    0.00   0.0  0
 8TZ  CONST_12  C9   C5   C6   C1   180.00   0.0  0
 8TZ  CONST_13  C7   C6   C1   C2   180.00   0.0  0
 8TZ  CONST_14  C9   C5   C4   C3   180.00   0.0  0
 8TZ  CONST_15  F1   C2   C3   C4   180.00   0.0  0
 8TZ  CONST_16  C7   C6   C5   C4   180.00   0.0  0
 8TZ  CONST_17  F1   C2   C1   C6   180.00   0.0  0
 8TZ  CONST_18  C11  N1   C10  C9   180.00   0.0  0
 8TZ  CONST_19  C12  N2   C10  C9   180.00   0.0  0
 8TZ  CONST_20  H2   C3   C2   C1   180.00   0.0  0
 8TZ  CONST_21  H3   C4   C3   C2   180.00   0.0  0
 8TZ  CONST_22  H1   C1   C2   C3   180.00   0.0  0
 8TZ  CONST_23  H11  C11  N1   C10  180.00   0.0  0
 8TZ  CONST_24  H12  C12  N2   C10  180.00   0.0  0
 8TZ  CONST_25  H10  N1   C11  C12  180.00   0.0  0
 8TZ  Var_01    C8   C7   C6   C1   -91.11  30.0  2
 8TZ  Var_02    C13  C8   C7   C6   178.98  30.0  1
 8TZ  Var_03    H14  C13  C8   C7   -59.37  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
 8TZ  chir_01  C9  O1  C5  C10  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
 8TZ  plan-1  C9   0.020
 8TZ  plan-1  C10  0.020
 8TZ  plan-1  N1   0.020
 8TZ  plan-1  C11  0.020
 8TZ  plan-1  C12  0.020
 8TZ  plan-1  N2   0.020
 8TZ  plan-1  H10  0.020
 8TZ  plan-1  H11  0.020
 8TZ  plan-1  H12  0.020
 8TZ  plan-2  C1   0.020
 8TZ  plan-2  C2   0.020
 8TZ  plan-2  C3   0.020
 8TZ  plan-2  C4   0.020
 8TZ  plan-2  C5   0.020
 8TZ  plan-2  C6   0.020
 8TZ  plan-2  C7   0.020
 8TZ  plan-2  C9   0.020
 8TZ  plan-2  F1   0.020
 8TZ  plan-2  H1   0.020
 8TZ  plan-2  H2   0.020
 8TZ  plan-2  H3   0.020

