# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 06:09:05 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(O)c(n1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3
#
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
 HYT  HYT  2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide  ligand  36  26  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HYT
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
 HYT  C01  C  CR5   0  -0.046  -3.8982  -0.1884  -0.2353
 HYT  C02  C  C     0   0.569  -2.4726  -0.2144  -0.5343
 HYT  N03  N  NH1   0  -0.735  -1.6367  -0.1131   0.5267
 HYT  O05  O  O     0  -0.471  -2.0880  -0.3190  -1.6902
 HYT  C06  C  CR5   0   0.398  -4.9438  -0.2833  -1.1667
 HYT  O07  O  OH1   0  -0.595  -4.9047  -0.4185  -2.4821
 HYT  N08  N  N     0  -0.283  -6.0857  -0.2198  -0.5143
 HYT  N09  N  NR5   0  -0.060  -5.7205  -0.0930   0.7503
 HYT  C10  C  CH3   0  -0.498  -6.7021   0.0179   1.8047
 HYT  N14  N  N     0  -0.246  -4.4488  -0.0692   0.9704
 HYT  C15  C  CR6   0  -0.403   2.5603  -0.0284   0.1115
 HYT  C16  C  CR6   0   0.419   1.8619   1.0379   0.6570
 HYT  F17  F  F     0  -0.286   2.5231   2.1148   1.0771
 HYT  C18  C  CR6   0   0.411   0.4868   1.0157   0.7788
 HYT  F19  F  F     0  -0.284  -0.1453   2.0636   1.2988
 HYT  C20  C  CR6   0  -0.027  -0.2478  -0.0916   0.3802
 HYT  C21  C  CR6   0   0.419   0.4443  -1.1706  -0.1508
 HYT  F22  F  F     0  -0.284  -0.2170  -2.2618  -0.5183
 HYT  C23  C  CR6   0   0.419   1.8175  -1.1275  -0.2930
 HYT  F24  F  F     0  -0.286   2.4347  -2.1772  -0.8321
 HYT  C25  C  CR16  0  -0.255   6.8037   0.0498  -0.2827
 HYT  C27  C  CR16  0  -0.243   6.0251   0.9770  -0.9625
 HYT  C29  C  CR16  0  -0.276   4.6438   0.9555  -0.8338
 HYT  C31  C  CR6   0   0.108   4.0321   0.0009  -0.0250
 HYT  C32  C  CR16  0  -0.276   4.8160  -0.9278   0.6555
 HYT  C34  C  CR16  0  -0.243   6.1970  -0.9009   0.5275
 HYT  H1   H  HNH1  0   0.431  -2.0285   0.0513   1.4438
 HYT  H3   H  HCH3  0   0.275  -7.3604  -0.8467   1.7824
 HYT  H4   H  HCH3  0   0.275  -6.1783   0.0555   2.7533
 HYT  H5   H  HCH3  0   0.275  -7.2866   0.9253   1.6720
 HYT  H6   H  HCR6  0   0.263   7.8810   0.0681  -0.3844
 HYT  H7   H  HCR6  0   0.263   6.4935   1.7194  -1.5952
 HYT  H8   H  HCR6  0   0.262   4.0417   1.6744  -1.3745
 HYT  H9   H  HCR6  0   0.262   4.3489  -1.6636   1.2980
 HYT  H10  H  HCR6  0   0.263   6.7991  -1.6240   1.0615
 HYT  H11  H  HOH1  0   0.484  -3.9768  -0.4585  -2.7602

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
 HYT  C27  C29  aromatic  1.387  0.020  1.387
 HYT  C27  C25  aromatic  1.389  0.020  1.389
 HYT  F17  C16  single    1.332  0.020  1.332
 HYT  C29  C31  aromatic  1.393  0.020  1.393
 HYT  C25  C34  aromatic  1.389  0.020  1.389
 HYT  F19  C18  single    1.330  0.020  1.330
 HYT  C16  C18  aromatic  1.381  0.020  1.381
 HYT  C16  C15  aromatic  1.387  0.020  1.387
 HYT  O05  C02  double    1.223  0.020  1.223
 HYT  C31  C15  single    1.478  0.020  1.478
 HYT  C31  C32  aromatic  1.393  0.020  1.393
 HYT  C18  C20  aromatic  1.387  0.020  1.387
 HYT  C34  C32  aromatic  1.387  0.020  1.387
 HYT  C15  C23  aromatic  1.387  0.020  1.387
 HYT  C02  C01  single    1.457  0.020  1.457
 HYT  C02  N03  single    1.355  0.020  1.355
 HYT  N14  C01  aromatic  1.331  0.020  1.331
 HYT  N14  N09  aromatic  1.291  0.020  1.291
 HYT  C20  N03  single    1.397  0.020  1.397
 HYT  C20  C21  aromatic  1.388  0.020  1.388
 HYT  C23  C21  aromatic  1.381  0.020  1.381
 HYT  C23  F24  single    1.332  0.020  1.332
 HYT  C01  C06  aromatic  1.403  0.020  1.403
 HYT  C10  N09  single    1.445  0.020  1.445
 HYT  C21  F22  single    1.328  0.020  1.328
 HYT  N09  N08  aromatic  1.322  0.020  1.322
 HYT  C06  N08  aromatic  1.317  0.020  1.317
 HYT  C06  O07  single    1.323  0.020  1.323
 HYT  N03  H1   single    0.860  0.020  1.020
 HYT  C10  H3   single    0.970  0.020  1.090
 HYT  C10  H4   single    0.970  0.020  1.090
 HYT  C10  H5   single    0.970  0.020  1.090
 HYT  C25  H6   single    0.930  0.020  1.080
 HYT  C27  H7   single    0.930  0.020  1.080
 HYT  C29  H8   single    0.930  0.020  1.080
 HYT  C32  H9   single    0.930  0.020  1.080
 HYT  C34  H10  single    0.930  0.020  1.080
 HYT  O07  H11  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
 HYT  N14  C01  C06  107.40  3.000
 HYT  C06  C01  C02  126.27  3.000
 HYT  N14  C01  C02  126.33  3.000
 HYT  O05  C02  N03  123.56  3.000
 HYT  N03  C02  C01  116.22  3.000
 HYT  O05  C02  C01  120.22  3.000
 HYT  H1   N03  C20  118.56  3.000
 HYT  H1   N03  C02  118.92  3.000
 HYT  C20  N03  C02  122.19  3.000
 HYT  N08  C06  O07  121.55  3.000
 HYT  O07  C06  C01  130.15  3.000
 HYT  N08  C06  C01  108.30  3.000
 HYT  H11  O07  C06  108.52  3.000
 HYT  N09  N08  C06  103.82  3.000
 HYT  N14  N09  C10  122.92  3.000
 HYT  C10  N09  N08  121.17  3.000
 HYT  N14  N09  N08  115.91  3.000
 HYT  H5   C10  H4   109.72  3.000
 HYT  H5   C10  H3   109.61  3.000
 HYT  H4   C10  H3   109.76  3.000
 HYT  H5   C10  N09  109.89  3.000
 HYT  H4   C10  N09  108.24  3.000
 HYT  H3   C10  N09  109.61  3.000
 HYT  N09  N14  C01  104.56  3.000
 HYT  C31  C15  C23  121.47  3.000
 HYT  C23  C15  C16  117.03  3.000
 HYT  C31  C15  C16  121.50  3.000
 HYT  C18  C16  F17  118.66  3.000
 HYT  C18  C16  C15  121.60  3.000
 HYT  F17  C16  C15  119.73  3.000
 HYT  C20  C18  F19  119.32  3.000
 HYT  C20  C18  C16  120.99  3.000
 HYT  F19  C18  C16  119.69  3.000
 HYT  C21  C20  C18  117.81  3.000
 HYT  C21  C20  N03  121.61  3.000
 HYT  C18  C20  N03  120.58  3.000
 HYT  C23  C21  F22  119.49  3.000
 HYT  F22  C21  C20  119.77  3.000
 HYT  C23  C21  C20  120.73  3.000
 HYT  F24  C23  C21  118.54  3.000
 HYT  F24  C23  C15  119.64  3.000
 HYT  C21  C23  C15  121.82  3.000
 HYT  H6   C25  C34  120.09  3.000
 HYT  H6   C25  C27  120.06  3.000
 HYT  C34  C25  C27  119.86  3.000
 HYT  H7   C27  C29  119.73  3.000
 HYT  H7   C27  C25  120.11  3.000
 HYT  C29  C27  C25  120.16  3.000
 HYT  H8   C29  C31  120.07  3.000
 HYT  H8   C29  C27  119.81  3.000
 HYT  C31  C29  C27  120.12  3.000
 HYT  C32  C31  C29  119.57  3.000
 HYT  C32  C31  C15  120.13  3.000
 HYT  C29  C31  C15  120.30  3.000
 HYT  H9   C32  C34  119.83  3.000
 HYT  H9   C32  C31  120.01  3.000
 HYT  C34  C32  C31  120.15  3.000
 HYT  H10  C34  C32  119.70  3.000
 HYT  H10  C34  C25  120.16  3.000
 HYT  C32  C34  C25  120.14  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
 HYT  CONST_01  N08  N09  N14  C01    0.00   0.0  0
 HYT  CONST_02  N09  N08  C06  C01    0.00   0.0  0
 HYT  CONST_03  N09  N14  C01  C06    0.00   0.0  0
 HYT  CONST_04  N14  N09  N08  C06    0.00   0.0  0
 HYT  CONST_05  N14  C01  C06  N08    0.00   0.0  0
 HYT  CONST_06  C20  C18  C16  C15    0.00   0.0  0
 HYT  CONST_07  C27  C29  C31  C15  180.00   0.0  0
 HYT  CONST_08  C34  C32  C31  C15  180.00   0.0  0
 HYT  CONST_09  C20  C21  C23  C15    0.00   0.0  0
 HYT  CONST_10  C21  C20  C18  C16    0.00   0.0  0
 HYT  CONST_13  C21  C23  C15  C16    0.00   0.0  0
 HYT  CONST_14  C31  C15  C16  C18  180.00   0.0  0
 HYT  CONST_15  C23  C15  C16  C18    0.00   0.0  0
 HYT  CONST_16  C23  C21  C20  C18    0.00   0.0  0
 HYT  CONST_17  C31  C15  C23  C21  180.00   0.0  0
 HYT  CONST_20  C31  C29  C27  C25    0.00   0.0  0
 HYT  CONST_21  C31  C32  C34  C25    0.00   0.0  0
 HYT  CONST_22  C32  C31  C29  C27    0.00   0.0  0
 HYT  CONST_23  C32  C34  C25  C27    0.00   0.0  0
 HYT  CONST_24  C34  C25  C27  C29    0.00   0.0  0
 HYT  CONST_25  C34  C32  C31  C29    0.00   0.0  0
 HYT  CONST_26  C10  N09  N14  C01  180.00   0.0  0
 HYT  CONST_27  N09  N14  C01  C02  180.00   0.0  0
 HYT  CONST_28  N08  C06  C01  C02  180.00   0.0  0
 HYT  CONST_29  C16  C18  C20  N03  180.00   0.0  0
 HYT  CONST_30  C23  C21  C20  N03  180.00   0.0  0
 HYT  CONST_31  C10  N09  N08  C06  180.00   0.0  0
 HYT  CONST_32  N14  C01  C06  O07  180.00   0.0  0
 HYT  CONST_33  N09  N08  C06  O07  180.00   0.0  0
 HYT  CONST_34  F19  C18  C16  C15  180.00   0.0  0
 HYT  CONST_35  F22  C21  C23  C15  180.00   0.0  0
 HYT  CONST_36  F24  C23  C15  C16  180.00   0.0  0
 HYT  CONST_37  C20  C18  C16  F17  180.00   0.0  0
 HYT  CONST_38  C31  C15  C16  F17    0.00   0.0  0
 HYT  CONST_39  C23  C15  C16  F17  180.00   0.0  0
 HYT  CONST_40  F22  C21  C20  C18  180.00   0.0  0
 HYT  CONST_41  C21  C20  C18  F19  180.00   0.0  0
 HYT  CONST_42  F24  C23  C21  C20  180.00   0.0  0
 HYT  CONST_43  C31  C15  C23  F24    0.00   0.0  0
 HYT  CONST_44  H8   C29  C31  C15    0.00   0.0  0
 HYT  CONST_45  H9   C32  C31  C15    0.00   0.0  0
 HYT  CONST_46  H10  C34  C25  C27  180.00   0.0  0
 HYT  CONST_47  H6   C25  C27  C29  180.00   0.0  0
 HYT  CONST_48  H7   C27  C29  C31  180.00   0.0  0
 HYT  CONST_49  C20  N03  C02  C01  180.00   0.0  0
 HYT  CONST_53  C20  N03  C02  O05    0.00   0.0  0
 HYT  Var_01    N14  C01  C02  N03    0.35  30.0  2
 HYT  Var_02    H3   C10  N09  N08   57.19  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
 HYT  plan-1  C01  0.020
 HYT  plan-1  C02  0.020
 HYT  plan-1  C06  0.020
 HYT  plan-1  O07  0.020
 HYT  plan-1  N08  0.020
 HYT  plan-1  N09  0.020
 HYT  plan-1  C10  0.020
 HYT  plan-1  N14  0.020
 HYT  plan-2  N03  0.020
 HYT  plan-2  C15  0.020
 HYT  plan-2  C16  0.020
 HYT  plan-2  F17  0.020
 HYT  plan-2  C18  0.020
 HYT  plan-2  F19  0.020
 HYT  plan-2  C20  0.020
 HYT  plan-2  C21  0.020
 HYT  plan-2  F22  0.020
 HYT  plan-2  C23  0.020
 HYT  plan-2  F24  0.020
 HYT  plan-2  C31  0.020
 HYT  plan-3  C15  0.020
 HYT  plan-3  C25  0.020
 HYT  plan-3  C27  0.020
 HYT  plan-3  C29  0.020
 HYT  plan-3  C31  0.020
 HYT  plan-3  C32  0.020
 HYT  plan-3  C34  0.020
 HYT  plan-3  H6   0.020
 HYT  plan-3  H7   0.020
 HYT  plan-3  H8   0.020
 HYT  plan-3  H9   0.020
 HYT  plan-3  H10  0.020
 HYT  plan-4  C01  0.020
 HYT  plan-4  C02  0.020
 HYT  plan-4  N03  0.020
 HYT  plan-4  O05  0.020
 HYT  plan-4  C20  0.020
 HYT  plan-4  H1   0.020

