# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:43:01 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 2-(2,4-difluorophenyl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
#
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
 TPF  TPF  2-(2,4-difluorophenyl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol  ligand  34  22  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TPF
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
 TPF  O     O  OH1   0  -0.637  -0.3408   1.5849   0.9569
 TPF  C1    C  CT    0   0.184   0.1997   0.3467   0.5986
 TPF  C2    C  CH2   0  -0.344   1.4303   0.0342   1.4776
 TPF  C5    C  CH2   0  -0.299  -0.9148  -0.6863   0.8530
 TPF  C8    C  CR6   0  -0.129   0.6140   0.3340  -0.8735
 TPF  N1    N  NR5   0  -0.260   1.1373   0.0760   2.8892
 TPF  C3    C  CR15  0   0.105   0.8791  -0.9423   3.7179
 TPF  N3    N  N     0  -0.252   1.0682   1.2305   3.5602
 TPF  N2    N  N     0  -0.457   0.6372  -0.4899   4.9257
 TPF  C4    C  CR15  0   0.004   0.7648   0.8464   4.7758
 TPF  N4    N  NR5   0  -0.265  -1.9935  -0.5807  -0.0950
 TPF  C6    C  CR15  0   0.112  -2.2068  -1.3200  -1.1891
 TPF  N6    N  N     0  -0.245  -2.9188   0.3798  -0.0138
 TPF  N5    N  N     0  -0.459  -3.2587  -0.8764  -1.8358
 TPF  C7    C  CR15  0   0.000  -3.6571   0.1665  -1.0755
 TPF  C9    C  CR16  0  -0.270   0.4122   1.4555  -1.6739
 TPF  C13   C  CR6   0   0.549   1.1664  -0.7736  -1.5050
 TPF  C10   C  CR16  0  -0.406   0.7618   1.4831  -3.0154
 TPF  C11   C  CR6   0   0.540   1.3206   0.3518  -3.5725
 TPF  F1    F  F     0  -0.305   1.6704   0.3567  -4.8631
 TPF  C12   C  CR16  0  -0.546   1.5305  -0.7964  -2.8360
 TPF  F2    F  F     0  -0.309   1.3484  -1.9105  -0.8096
 TPF  HO    H  HOH1  0   0.461   0.3637   2.2354   1.0620
 TPF  HC21  H  HCH2  0   0.296   1.8402  -0.9482   1.2578
 TPF  HC22  H  HCH2  0   0.309   2.2127   0.7663   1.2734
 TPF  HC51  H  HCH2  0   0.286  -0.5234  -1.7003   0.7952
 TPF  HC52  H  HCH2  0   0.300  -1.3254  -0.5477   1.8526
 TPF  HC3   H  HCR5  0   0.309   0.8876  -1.9749   3.4029
 TPF  HC4   H  HCR5  0   0.275   0.6362   1.5509   5.5833
 TPF  HC6   H  HCR5  0   0.303  -1.5958  -2.1674  -1.4611
 TPF  HC7   H  HCR5  0   0.272  -4.5157   0.7784  -1.3073
 TPF  HC9   H  HCR6  0   0.279  -0.0377   2.3395  -1.2468
 TPF  H10   H  HCR6  0   0.289   0.5960   2.3698  -3.6119
 TPF  H12   H  HCR6  0   0.308   1.9578  -1.6866  -3.2784

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
 TPF  O    C1    single    1.398  0.020  1.398
 TPF  O    HO    single    0.850  0.020  0.980
 TPF  C1   C2    single    1.544  0.020  1.544
 TPF  C1   C5    single    1.541  0.020  1.541
 TPF  C1   C8    single    1.529  0.020  1.529
 TPF  C2   N1    single    1.442  0.020  1.442
 TPF  C2   HC21  single    0.970  0.020  1.090
 TPF  C2   HC22  single    0.970  0.020  1.090
 TPF  C5   N4    single    1.440  0.020  1.440
 TPF  C5   HC51  single    0.970  0.020  1.090
 TPF  C5   HC52  single    0.970  0.020  1.090
 TPF  C8   C9    aromatic  1.393  0.020  1.393
 TPF  C8   C13   aromatic  1.389  0.020  1.389
 TPF  N1   C3    aromatic  1.338  0.020  1.338
 TPF  N1   N3    aromatic  1.337  0.020  1.337
 TPF  C3   N2    aromatic  1.312  0.020  1.312
 TPF  C3   HC3   single    0.930  0.020  1.080
 TPF  N3   C4    aromatic  1.310  0.020  1.310
 TPF  N2   C4    aromatic  1.351  0.020  1.351
 TPF  C4   HC4   single    0.930  0.020  1.080
 TPF  N4   C6    aromatic  1.338  0.020  1.338
 TPF  N4   N6    aromatic  1.336  0.020  1.336
 TPF  C6   N5    aromatic  1.312  0.020  1.312
 TPF  C6   HC6   single    0.930  0.020  1.080
 TPF  N6   C7    aromatic  1.311  0.020  1.311
 TPF  N5   C7    aromatic  1.351  0.020  1.351
 TPF  C7   HC7   single    0.930  0.020  1.080
 TPF  C9   C10   aromatic  1.387  0.020  1.387
 TPF  C9   HC9   single    0.930  0.020  1.080
 TPF  C13  C12   aromatic  1.380  0.020  1.380
 TPF  C13  F2    single    1.345  0.020  1.345
 TPF  C10  C11   aromatic  1.379  0.020  1.379
 TPF  C10  H10   single    0.930  0.020  1.080
 TPF  C11  F1    single    1.337  0.020  1.337
 TPF  C11  C12   aromatic  1.380  0.020  1.380
 TPF  C12  H12   single    0.930  0.020  1.080

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
 TPF  HO    O    C1    110.05  3.000
 TPF  C8    C1   C5    110.44  3.000
 TPF  C8    C1   C2    109.29  3.000
 TPF  C5    C1   C2    110.29  3.000
 TPF  C8    C1   O     111.03  3.000
 TPF  C5    C1   O     105.78  3.000
 TPF  C2    C1   O     109.97  3.000
 TPF  HC22  C2   HC21  107.36  3.000
 TPF  HC22  C2   N1    108.03  3.000
 TPF  HC21  C2   N1    107.50  3.000
 TPF  HC22  C2   C1    109.22  3.000
 TPF  HC21  C2   C1    111.61  3.000
 TPF  N1    C2   C1    112.91  3.000
 TPF  HC52  C5   HC51  107.63  3.000
 TPF  HC52  C5   N4    108.20  3.000
 TPF  HC51  C5   N4    107.62  3.000
 TPF  HC52  C5   C1    109.80  3.000
 TPF  HC51  C5   C1    110.84  3.000
 TPF  N4    C5   C1    112.58  3.000
 TPF  C13   C8   C9    116.00  3.000
 TPF  C13   C8   C1    123.49  3.000
 TPF  C9    C8   C1    120.48  3.000
 TPF  N3    N1   C3    109.65  3.000
 TPF  N3    N1   C2    121.78  3.000
 TPF  C3    N1   C2    128.56  3.000
 TPF  HC3   C3   N2    126.85  3.000
 TPF  HC3   C3   N1    123.07  3.000
 TPF  N2    C3   N1    110.08  3.000
 TPF  C4    N3   N1    102.97  3.000
 TPF  C4    N2   C3    102.80  3.000
 TPF  HC4   C4   N2    123.47  3.000
 TPF  HC4   C4   N3    122.03  3.000
 TPF  N2    C4   N3    114.51  3.000
 TPF  N6    N4   C6    109.67  3.000
 TPF  N6    N4   C5    122.11  3.000
 TPF  C6    N4   C5    128.13  3.000
 TPF  HC6   C6   N5    126.51  3.000
 TPF  HC6   C6   N4    123.35  3.000
 TPF  N5    C6   N4    110.13  3.000
 TPF  C7    N6   N4    102.94  3.000
 TPF  C7    N5   C6    102.71  3.000
 TPF  HC7   C7   N5    123.46  3.000
 TPF  HC7   C7   N6    121.99  3.000
 TPF  N5    C7   N6    114.55  3.000
 TPF  HC9   C9   C10   118.12  3.000
 TPF  HC9   C9   C8    119.50  3.000
 TPF  C10   C9   C8    122.38  3.000
 TPF  F2    C13  C12   116.68  3.000
 TPF  F2    C13  C8    119.51  3.000
 TPF  C12   C13  C8    123.81  3.000
 TPF  H10   C10  C11   120.78  3.000
 TPF  H10   C10  C9    120.75  3.000
 TPF  C11   C10  C9    118.47  3.000
 TPF  C12   C11  F1    118.57  3.000
 TPF  C12   C11  C10   121.90  3.000
 TPF  F1    C11  C10   119.53  3.000
 TPF  H12   C12  C11   121.76  3.000
 TPF  H12   C12  C13   120.81  3.000
 TPF  C11   C12  C13   117.44  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
 TPF  CONST_01  C11  C10  C9   C8     0.00   0.0  0
 TPF  CONST_02  C11  C12  C13  C8     0.00   0.0  0
 TPF  CONST_03  C4   N2   C3   N1     0.00   0.0  0
 TPF  CONST_04  N2   C4   N3   N1     0.00   0.0  0
 TPF  CONST_05  C4   N3   N1   C3     0.00   0.0  0
 TPF  CONST_06  N3   C4   N2   C3     0.00   0.0  0
 TPF  CONST_07  N2   C3   N1   N3     0.00   0.0  0
 TPF  CONST_08  C7   N5   C6   N4     0.00   0.0  0
 TPF  CONST_09  N5   C7   N6   N4     0.00   0.0  0
 TPF  CONST_10  C7   N6   N4   C6     0.00   0.0  0
 TPF  CONST_11  N6   C7   N5   C6     0.00   0.0  0
 TPF  CONST_12  N5   C6   N4   N6     0.00   0.0  0
 TPF  CONST_13  C12  C13  C8   C9     0.00   0.0  0
 TPF  CONST_14  C12  C11  C10  C9     0.00   0.0  0
 TPF  CONST_15  C10  C9   C8   C13    0.00   0.0  0
 TPF  CONST_16  C10  C11  C12  C13    0.00   0.0  0
 TPF  CONST_17  C10  C9   C8   C1   180.00   0.0  0
 TPF  CONST_18  C12  C13  C8   C1   180.00   0.0  0
 TPF  CONST_19  N2   C3   N1   C2   180.00   0.0  0
 TPF  CONST_20  C4   N3   N1   C2   180.00   0.0  0
 TPF  CONST_21  N5   C6   N4   C5   180.00   0.0  0
 TPF  CONST_22  C7   N6   N4   C5   180.00   0.0  0
 TPF  CONST_23  F2   C13  C8   C9   180.00   0.0  0
 TPF  CONST_24  F1   C11  C10  C9   180.00   0.0  0
 TPF  CONST_25  F1   C11  C12  C13  180.00   0.0  0
 TPF  CONST_26  F2   C13  C12  C11  180.00   0.0  0
 TPF  CONST_27  H10  C10  C9   C8   180.00   0.0  0
 TPF  CONST_28  H12  C12  C13  C8   180.00   0.0  0
 TPF  CONST_29  HC4  C4   N3   N1   180.00   0.0  0
 TPF  CONST_30  HC3  C3   N1   N3   180.00   0.0  0
 TPF  CONST_31  HC7  C7   N6   N4   180.00   0.0  0
 TPF  CONST_32  HC6  C6   N4   N6   180.00   0.0  0
 TPF  CONST_33  HC9  C9   C8   C13  180.00   0.0  0
 TPF  Var_01    C9   C8   C1   O     -1.10  30.0  2
 TPF  Var_02    C3   N1   C2   C1    98.79  30.0  2
 TPF  Var_03    C6   N4   C5   C1    99.01  30.0  2
 TPF  Var_04    N1   C2   C1   C8   177.80  30.0  3
 TPF  Var_05    N4   C5   C1   C8   -49.29  30.0  3

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
 TPF  plan-1  C2   0.020
 TPF  plan-1  N1   0.020
 TPF  plan-1  C3   0.020
 TPF  plan-1  N3   0.020
 TPF  plan-1  N2   0.020
 TPF  plan-1  C4   0.020
 TPF  plan-1  HC3  0.020
 TPF  plan-1  HC4  0.020
 TPF  plan-2  C5   0.020
 TPF  plan-2  N4   0.020
 TPF  plan-2  C6   0.020
 TPF  plan-2  N6   0.020
 TPF  plan-2  N5   0.020
 TPF  plan-2  C7   0.020
 TPF  plan-2  HC6  0.020
 TPF  plan-2  HC7  0.020
 TPF  plan-3  C1   0.020
 TPF  plan-3  C8   0.020
 TPF  plan-3  C9   0.020
 TPF  plan-3  C13  0.020
 TPF  plan-3  C10  0.020
 TPF  plan-3  C11  0.020
 TPF  plan-3  F1   0.020
 TPF  plan-3  C12  0.020
 TPF  plan-3  F2   0.020
 TPF  plan-3  HC9  0.020
 TPF  plan-3  H10  0.020
 TPF  plan-3  H12  0.020

