# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 04:42:58 2022
#   Inital geometry file: a 119 line input string
#   Ligand name: ~{N}-[[1-(4-phenoxyphenyl)-1,2,3-triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cc(NCc2cn(nn2)c3ccc(Oc4ccccc4)cc3)ccn1
#
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
 OT8  OT8  ~{N}-[[1-(4-phenoxyphenyl)-1,2,3-triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine  ligand  46  30  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OT8
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
 OT8  C13   C  CR15  0  -0.091  -33.8312  -26.8867  4.7281
 OT8  C17   C  CH2   0  -0.403  -31.8727  -25.2396  5.0871
 OT8  C20   C  CR16  0  -0.323  -36.8001  -30.0903  4.6219
 OT8  C21   C  CR6   0   0.374  -38.1316  -29.6879  4.5654
 OT8  C22   C  CR16  0  -0.338  -38.4562  -28.3445  4.7198
 OT8  C26   C  CR16  0  -0.304  -41.2088  -30.5365  5.3363
 OT8  C28   C  CR16  0  -0.254  -43.0793  -29.8371  3.9892
 OT8  C02   C  CR16  0  -0.080  -32.4321  -23.9352  1.0117
 OT8  C03   C  CR16  0  -0.396  -32.3301  -24.3990  2.3100
 OT8  C04   C  CR6   0   0.504  -31.9040  -23.5191  3.3153
 OT8  C05   C  CR16  0  -0.424  -31.6040  -22.2001  2.9139
 OT8  C06   C  CR6   0  -0.008  -31.7344  -21.8720  1.5859
 OT8  C07   C  CT    0   1.044  -31.3826  -20.5007  1.0730
 OT8  C12   C  CR5   0   0.153  -33.2767  -25.7371  5.2222
 OT8  C18   C  CR6   0   0.355  -36.1252  -27.8151  4.9757
 OT8  C19   C  CR16  0  -0.290  -35.8022  -29.1596  4.8380
 OT8  C23   C  CR16  0  -0.275  -37.4498  -27.4107  4.9140
 OT8  C25   C  CR6   0   0.303  -40.3746  -30.3554  4.2444
 OT8  C27   C  CR16  0  -0.252  -42.5669  -30.2793  5.2014
 OT8  C29   C  CR16  0  -0.251  -42.2300  -29.6549  2.9050
 OT8  C30   C  CR16  0  -0.298  -40.8716  -29.9135  3.0266
 OT8  F08   F  F     0  -0.312  -30.4141  -20.5725  0.1518
 OT8  F09   F  F     0  -0.300  -30.9540  -19.6766  2.0321
 OT8  F10   F  F     0  -0.312  -32.4300  -19.9098  0.4859
 OT8  N01   N  N     0  -0.456  -32.1428  -22.6999  0.6285
 OT8  N11   N  NH1   0  -0.678  -31.7643  -23.8852  4.6051
 OT8  N14   N  NR5   0  -0.379  -35.1011  -26.8625  5.1794
 OT8  N15   N  N     0  -0.098  -35.3193  -25.7698  5.8998
 OT8  N16   N  N     0  -0.296  -34.2300  -25.0888  5.9283
 OT8  H131  H  HCR5  0   0.320  -33.4358  -27.6691  4.1029
 OT8  H172  H  HCH2  0   0.268  -31.3129  -25.9254  4.4451
 OT8  H171  H  HCH2  0   0.295  -31.3832  -25.2659  6.0609
 OT8  H201  H  HCR6  0   0.279  -36.5478  -31.1368  4.5109
 OT8  H221  H  HCR6  0   0.290  -39.4825  -28.0051  4.6802
 OT8  H281  H  HCR6  0   0.260  -44.1381  -29.6384  3.8881
 OT8  H021  H  HCR6  0   0.266  -32.7681  -24.6135  0.2352
 OT8  H031  H  HCR6  0   0.281  -32.5864  -25.4273  2.5197
 OT8  H051  H  HCR6  0   0.284  -31.2649  -21.4804  3.6475
 OT8  H191  H  HCR6  0   0.287  -34.7759  -29.4962  4.9074
 OT8  H231  H  HCR6  0   0.283  -37.7101  -26.3661  5.0146
 OT8  H271  H  HCR6  0   0.264  -43.2239  -30.4256  6.0487
 OT8  H291  H  HCR6  0   0.264  -42.6245  -29.3124  1.9574
 OT8  H301  H  HCR6  0   0.275  -40.2065  -29.7792  2.1825
 OT8  H111  H  HNH1  0   0.404  -31.4338  -23.1920  5.2550
 OT8  O24   O  O2    0  -0.506  -39.0426  -30.6724  4.3679
 OT8  H261  H  HCR6  0   0.272  -40.8023  -30.8847  6.2775

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
 OT8  F10  C07   single    1.338  0.020  1.338
 OT8  F08  C07   single    1.339  0.020  1.339
 OT8  C07  F09   single    1.335  0.020  1.335
 OT8  C07  C06   single    1.506  0.020  1.506
 OT8  N01  C06   aromatic  1.330  0.020  1.330
 OT8  N01  C02   aromatic  1.325  0.020  1.325
 OT8  C06  C05   aromatic  1.374  0.020  1.374
 OT8  C02  C03   aromatic  1.382  0.020  1.382
 OT8  C05  C04   aromatic  1.411  0.020  1.411
 OT8  O24  C21   single    1.356  0.020  1.356
 OT8  O24  C25   single    1.375  0.020  1.375
 OT8  C03  C04   aromatic  1.402  0.020  1.402
 OT8  C30  C25   aromatic  1.388  0.020  1.388
 OT8  C30  C29   aromatic  1.388  0.020  1.388
 OT8  C20  C21   aromatic  1.392  0.020  1.392
 OT8  C20  C19   aromatic  1.382  0.020  1.382
 OT8  C21  C22   aromatic  1.391  0.020  1.391
 OT8  C04  N11   single    1.348  0.020  1.348
 OT8  C25  C26   aromatic  1.386  0.020  1.386
 OT8  C19  C18   aromatic  1.390  0.020  1.390
 OT8  C29  C28   aromatic  1.389  0.020  1.389
 OT8  C22  C23   aromatic  1.387  0.020  1.387
 OT8  C18  C23   aromatic  1.386  0.020  1.386
 OT8  C18  N14   single    1.413  0.020  1.413
 OT8  C13  N14   aromatic  1.348  0.020  1.348
 OT8  C13  C12   aromatic  1.369  0.020  1.369
 OT8  C26  C27   aromatic  1.389  0.020  1.389
 OT8  N11  C17   single    1.442  0.020  1.442
 OT8  C28  C27   aromatic  1.388  0.020  1.388
 OT8  N14  N15   aromatic  1.327  0.020  1.327
 OT8  C17  C12   single    1.496  0.020  1.496
 OT8  C12  N16   aromatic  1.352  0.020  1.352
 OT8  N15  N16   aromatic  1.285  0.020  1.285
 OT8  C13  H131  single    0.930  0.020  1.080
 OT8  C17  H172  single    0.970  0.020  1.090
 OT8  C17  H171  single    0.970  0.020  1.090
 OT8  C20  H201  single    0.930  0.020  1.080
 OT8  C22  H221  single    0.930  0.020  1.080
 OT8  C26  H261  single    0.930  0.020  1.080
 OT8  C28  H281  single    0.930  0.020  1.080
 OT8  C02  H021  single    0.930  0.020  1.080
 OT8  C03  H031  single    0.930  0.020  1.080
 OT8  C05  H051  single    0.930  0.020  1.080
 OT8  C19  H191  single    0.930  0.020  1.080
 OT8  C23  H231  single    0.930  0.020  1.080
 OT8  C27  H271  single    0.930  0.020  1.080
 OT8  C29  H291  single    0.930  0.020  1.080
 OT8  C30  H301  single    0.930  0.020  1.080
 OT8  N11  H111  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
 OT8  H131  C13  N14   123.60  3.000
 OT8  H131  C13  C12   132.16  3.000
 OT8  N14   C13  C12   104.23  3.000
 OT8  H171  C17  H172  106.23  3.000
 OT8  H171  C17  N11   106.71  3.000
 OT8  H172  C17  N11   110.75  3.000
 OT8  H171  C17  C12   109.44  3.000
 OT8  H172  C17  C12   108.96  3.000
 OT8  N11   C17  C12   114.41  3.000
 OT8  H201  C20  C19   119.94  3.000
 OT8  H201  C20  C21   119.89  3.000
 OT8  C19   C20  C21   120.17  3.000
 OT8  O24   C21  C22   124.11  3.000
 OT8  C22   C21  C20   119.86  3.000
 OT8  O24   C21  C20   116.02  3.000
 OT8  H221  C22  C23   118.85  3.000
 OT8  H221  C22  C21   121.37  3.000
 OT8  C23   C22  C21   119.78  3.000
 OT8  H261  C26  C27   120.75  3.000
 OT8  H261  C26  C25   120.06  3.000
 OT8  C27   C26  C25   119.20  3.000
 OT8  H281  C28  C29   120.08  3.000
 OT8  H281  C28  C27   120.08  3.000
 OT8  C29   C28  C27   119.84  3.000
 OT8  H021  C02  N01   116.33  3.000
 OT8  H021  C02  C03   119.05  3.000
 OT8  N01   C02  C03   124.62  3.000
 OT8  H031  C03  C04   122.02  3.000
 OT8  H031  C03  C02   118.96  3.000
 OT8  C04   C03  C02   119.03  3.000
 OT8  N11   C04  C05   120.27  3.000
 OT8  N11   C04  C03   123.16  3.000
 OT8  C05   C04  C03   116.56  3.000
 OT8  H051  C05  C06   121.74  3.000
 OT8  H051  C05  C04   119.70  3.000
 OT8  C06   C05  C04   118.56  3.000
 OT8  N01   C06  C07   113.17  3.000
 OT8  N01   C06  C05   125.18  3.000
 OT8  C07   C06  C05   121.64  3.000
 OT8  F10   C07  F09   107.09  3.000
 OT8  F09   C07  F08   107.17  3.000
 OT8  F10   C07  F08   106.74  3.000
 OT8  F09   C07  C06   113.10  3.000
 OT8  F08   C07  C06   110.77  3.000
 OT8  F10   C07  C06   111.64  3.000
 OT8  N16   C12  C17   123.34  3.000
 OT8  N16   C12  C13   107.80  3.000
 OT8  C17   C12  C13   128.84  3.000
 OT8  N14   C18  C23   120.14  3.000
 OT8  N14   C18  C19   119.86  3.000
 OT8  C23   C18  C19   120.00  3.000
 OT8  H191  C19  C18   121.00  3.000
 OT8  H191  C19  C20   119.04  3.000
 OT8  C18   C19  C20   119.95  3.000
 OT8  H231  C23  C18   120.52  3.000
 OT8  H231  C23  C22   119.27  3.000
 OT8  C18   C23  C22   120.21  3.000
 OT8  O24   C25  C30   119.96  3.000
 OT8  C30   C25  C26   121.17  3.000
 OT8  O24   C25  C26   118.83  3.000
 OT8  H271  C27  C28   120.18  3.000
 OT8  H271  C27  C26   119.51  3.000
 OT8  C28   C27  C26   120.32  3.000
 OT8  H291  C29  C30   119.50  3.000
 OT8  H291  C29  C28   120.14  3.000
 OT8  C30   C29  C28   120.37  3.000
 OT8  H301  C30  C29   120.64  3.000
 OT8  H301  C30  C25   120.24  3.000
 OT8  C29   C30  C25   119.12  3.000
 OT8  C06   N01  C02   116.04  3.000
 OT8  H111  N11  C04   117.72  3.000
 OT8  H111  N11  C17   117.13  3.000
 OT8  C04   N11  C17   124.56  3.000
 OT8  N15   N14  C18   120.94  3.000
 OT8  N15   N14  C13   110.57  3.000
 OT8  C18   N14  C13   128.48  3.000
 OT8  N16   N15  N14   108.01  3.000
 OT8  N15   N16  C12   109.39  3.000
 OT8  C25   O24  C21   119.78  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
 OT8  CONST_03  N16   N15  N14  C13     0.00   0.0  0
 OT8  CONST_04  N15   N16  C12  C13     0.00   0.0  0
 OT8  CONST_05  C23   C22  C21  C20     0.00   0.0  0
 OT8  CONST_06  C23   C18  C19  C20     0.00   0.0  0
 OT8  CONST_07  N14   C18  C19  C20   180.00   0.0  0
 OT8  CONST_08  C18   C19  C20  C21     0.00   0.0  0
 OT8  CONST_09  C18   C23  C22  C21     0.00   0.0  0
 OT8  CONST_10  C19   C20  C21  C22     0.00   0.0  0
 OT8  CONST_11  C19   C18  C23  C22     0.00   0.0  0
 OT8  CONST_12  N14   C18  C23  C22   180.00   0.0  0
 OT8  CONST_13  C29   C30  C25  C26     0.00   0.0  0
 OT8  CONST_14  C29   C28  C27  C26     0.00   0.0  0
 OT8  CONST_15  C25   C30  C29  C28     0.00   0.0  0
 OT8  CONST_16  C25   C26  C27  C28     0.00   0.0  0
 OT8  CONST_17  C05   C06  N01  C02     0.00   0.0  0
 OT8  CONST_18  C05   C04  C03  C02     0.00   0.0  0
 OT8  CONST_19  C06   N01  C02  C03     0.00   0.0  0
 OT8  CONST_20  C06   C05  C04  C03     0.00   0.0  0
 OT8  CONST_21  N01   C06  C05  C04     0.00   0.0  0
 OT8  CONST_22  N01   C02  C03  C04     0.00   0.0  0
 OT8  CONST_23  C18   N14  C13  C12   180.00   0.0  0
 OT8  CONST_24  N15   N14  C13  C12     0.00   0.0  0
 OT8  CONST_25  N14   N15  N16  C12     0.00   0.0  0
 OT8  CONST_26  N16   N15  N14  C18   180.00   0.0  0
 OT8  CONST_29  C30   C25  C26  C27     0.00   0.0  0
 OT8  CONST_30  C30   C29  C28  C27     0.00   0.0  0
 OT8  CONST_31  N16   C12  C13  N14     0.00   0.0  0
 OT8  CONST_32  N14   C13  C12  C17   180.00   0.0  0
 OT8  CONST_33  N15   N16  C12  C17   180.00   0.0  0
 OT8  CONST_34  C07   C06  N01  C02   180.00   0.0  0
 OT8  CONST_35  N11   C04  C03  C02   180.00   0.0  0
 OT8  CONST_36  C07   C06  C05  C04   180.00   0.0  0
 OT8  CONST_37  N11   C04  C05  C06   180.00   0.0  0
 OT8  CONST_38  O24   C21  C20  C19   180.00   0.0  0
 OT8  CONST_39  O24   C21  C22  C23   180.00   0.0  0
 OT8  CONST_40  O24   C25  C26  C27   180.00   0.0  0
 OT8  CONST_41  O24   C25  C30  C29   180.00   0.0  0
 OT8  CONST_42  H221  C22  C21  C20   180.00   0.0  0
 OT8  CONST_43  H191  C19  C20  C21   180.00   0.0  0
 OT8  CONST_44  H231  C23  C22  C21   180.00   0.0  0
 OT8  CONST_45  H201  C20  C21  C22   180.00   0.0  0
 OT8  CONST_46  H301  C30  C25  C26   180.00   0.0  0
 OT8  CONST_47  H281  C28  C27  C26   180.00   0.0  0
 OT8  CONST_48  H261  C26  C27  C28   180.00   0.0  0
 OT8  CONST_49  H051  C05  C04  C03   180.00   0.0  0
 OT8  CONST_50  H021  C02  C03  C04   180.00   0.0  0
 OT8  CONST_51  H031  C03  C04  C05   180.00   0.0  0
 OT8  CONST_52  H131  C13  N14  C18     0.00   0.0  0
 OT8  CONST_53  H291  C29  C30  C25   180.00   0.0  0
 OT8  CONST_54  H271  C27  C26  C25   180.00   0.0  0
 OT8  CONST_55  C05   C04  N11  C17   180.00   0.0  0
 OT8  CONST_56  C03   C04  N11  C17     0.00   0.0  0
 OT8  CONST_57  H111  N11  C04  C03   180.00   0.0  0
 OT8  Var_01    C30   C25  O24  C21    81.53  30.0  2
 OT8  Var_02    N11   C17  C12  C13   128.31  30.0  2
 OT8  Var_03    C12   C17  N11  C04   -78.07  30.0  3
 OT8  Var_04    F10   C07  C06  C05  -121.23  30.0  2

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
 OT8  plan-1  C13   0.020
 OT8  plan-1  C17   0.020
 OT8  plan-1  C12   0.020
 OT8  plan-1  C18   0.020
 OT8  plan-1  N14   0.020
 OT8  plan-1  N15   0.020
 OT8  plan-1  N16   0.020
 OT8  plan-1  H131  0.020
 OT8  plan-2  C20   0.020
 OT8  plan-2  C21   0.020
 OT8  plan-2  C22   0.020
 OT8  plan-2  C18   0.020
 OT8  plan-2  C19   0.020
 OT8  plan-2  C23   0.020
 OT8  plan-2  N14   0.020
 OT8  plan-2  H201  0.020
 OT8  plan-2  H221  0.020
 OT8  plan-2  H191  0.020
 OT8  plan-2  H231  0.020
 OT8  plan-2  O24   0.020
 OT8  plan-3  C26   0.020
 OT8  plan-3  C28   0.020
 OT8  plan-3  C25   0.020
 OT8  plan-3  C27   0.020
 OT8  plan-3  C29   0.020
 OT8  plan-3  C30   0.020
 OT8  plan-3  H281  0.020
 OT8  plan-3  H271  0.020
 OT8  plan-3  H291  0.020
 OT8  plan-3  H301  0.020
 OT8  plan-3  O24   0.020
 OT8  plan-3  H261  0.020
 OT8  plan-4  C02   0.020
 OT8  plan-4  C03   0.020
 OT8  plan-4  C04   0.020
 OT8  plan-4  C05   0.020
 OT8  plan-4  C06   0.020
 OT8  plan-4  C07   0.020
 OT8  plan-4  N01   0.020
 OT8  plan-4  N11   0.020
 OT8  plan-4  H021  0.020
 OT8  plan-4  H031  0.020
 OT8  plan-4  H051  0.020
 OT8  plan-5  C17   0.020
 OT8  plan-5  C04   0.020
 OT8  plan-5  N11   0.020
 OT8  plan-5  H111  0.020

