# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 09:12:12 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(O)c1)C2=NNC(=S)N2c3ccccc3F
#
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
 G5E  G5E  3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione  ligand  31  21  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G5E
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
 G5E  C1   C  CR6   0   0.379  -3.8299  -0.6511  -0.0476
 G5E  C2   C  CR16  0  -0.471  -3.5689   0.4609   0.7463
 G5E  C3   C  CR6   0   0.384  -2.3430   1.1076   0.6602
 G5E  C7   C  CR5   0   0.432  -0.0679   1.3071  -0.3265
 G5E  C10  C  CR5   0   0.356   2.1460   1.5544  -0.3280
 G5E  C12  C  CR6   0   0.115   1.3147  -0.7004   0.2075
 G5E  C13  C  CR6   0   0.560   1.8271  -1.6034  -0.7101
 G5E  C14  C  CR16  0  -0.414   2.0183  -2.9305  -0.3853
 G5E  C15  C  CR16  0  -0.230   1.6758  -3.3598   0.8897
 G5E  C16  C  CR16  0  -0.269   1.1517  -2.4706   1.8189
 G5E  C4   C  CR6   0  -0.140  -1.3647   0.6460  -0.2302
 G5E  C5   C  CR16  0  -0.231  -1.6478  -0.4716  -1.0115
 G5E  C6   C  CR16  0  -0.404  -2.8621  -1.1234  -0.9354
 G5E  N8   N  N     0  -0.232   0.1432   2.5542  -0.5858
 G5E  N9   N  NR15  0  -0.465   1.4835   2.6879  -0.5809
 G5E  N11  N  NR5   0  -0.574   1.1328   0.6492  -0.1621
 G5E  C17  C  CR16  0  -0.242   0.9769  -1.1382   1.4787
 G5E  S18  S  S1    0  -0.390   3.7861   1.3000  -0.2150
 G5E  F19  F  F     0  -0.294   2.1194  -1.1712  -1.9387
 G5E  O20  O  OH1   0  -0.613  -2.0454   2.1692   1.4211
 G5E  O21  O  OH1   0  -0.621  -5.0312  -1.2314   0.0833
 G5E  H1   H  HCR6  0   0.285  -4.3272   0.8176   1.4346
 G5E  H2   H  HCR6  0   0.291   2.4212  -3.6150  -1.1200
 G5E  H3   H  HCR6  0   0.278   1.8182  -4.3990   1.1531
 G5E  H4   H  HCR6  0   0.274   0.8835  -2.8107   2.8093
 G5E  H5   H  HCR6  0   0.269  -0.9073  -0.8339  -1.7130
 G5E  H6   H  HCR6  0   0.278  -3.0536  -1.9876  -1.5593
 G5E  H7   H  HNR5  0   0.440   1.9055   3.5860  -0.7597
 G5E  H8   H  HCR6  0   0.287   0.5777  -0.4320   2.1951
 G5E  H9   H  HOH1  0   0.483  -2.7736   2.3718   2.0199
 G5E  H10  H  HOH1  0   0.480  -5.1084  -1.9874  -0.5099

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
 G5E  N9   C10  single    1.337  0.020  1.337
 G5E  N9   N8   single    1.347  0.020  1.347
 G5E  S18  C10  double    1.664  0.020  1.664
 G5E  C10  N11  single    1.369  0.020  1.369
 G5E  N8   C7   double    1.291  0.020  1.291
 G5E  F19  C13  single    1.335  0.020  1.335
 G5E  N11  C7   single    1.379  0.020  1.379
 G5E  N11  C12  single    1.411  0.020  1.411
 G5E  C7   C4   single    1.459  0.020  1.459
 G5E  C13  C12  aromatic  1.386  0.020  1.386
 G5E  C13  C14  aromatic  1.380  0.020  1.380
 G5E  C12  C17  aromatic  1.386  0.020  1.386
 G5E  C4   C5   aromatic  1.393  0.020  1.393
 G5E  C4   C3   aromatic  1.401  0.020  1.401
 G5E  O20  C3   single    1.340  0.020  1.340
 G5E  C14  C15  aromatic  1.388  0.020  1.388
 G5E  C5   C6   aromatic  1.380  0.020  1.380
 G5E  C3   C2   aromatic  1.389  0.020  1.389
 G5E  C17  C16  aromatic  1.386  0.020  1.386
 G5E  C15  C16  aromatic  1.389  0.020  1.389
 G5E  C6   C1   aromatic  1.396  0.020  1.396
 G5E  C2   C1   aromatic  1.391  0.020  1.391
 G5E  C1   O21  single    1.341  0.020  1.341
 G5E  C2   H1   single    0.930  0.020  1.080
 G5E  C14  H2   single    0.930  0.020  1.080
 G5E  C15  H3   single    0.930  0.020  1.080
 G5E  C16  H4   single    0.930  0.020  1.080
 G5E  C5   H5   single    0.930  0.020  1.080
 G5E  C6   H6   single    0.930  0.020  1.080
 G5E  N9   H7   single    0.860  0.020  1.020
 G5E  C17  H8   single    0.930  0.020  1.080
 G5E  O20  H9   single    0.850  0.020  0.980
 G5E  O21  H10  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
 G5E  O21  C1   C6   122.48  3.000
 G5E  O21  C1   C2   117.28  3.000
 G5E  C6   C1   C2   120.23  3.000
 G5E  H1   C2   C3   120.23  3.000
 G5E  H1   C2   C1   119.61  3.000
 G5E  C3   C2   C1   120.16  3.000
 G5E  O20  C3   C4   117.84  3.000
 G5E  O20  C3   C2   122.00  3.000
 G5E  C4   C3   C2   120.16  3.000
 G5E  N11  C7   N8   110.02  3.000
 G5E  N11  C7   C4   123.36  3.000
 G5E  N8   C7   C4   126.61  3.000
 G5E  S18  C10  N11  128.35  3.000
 G5E  N11  C10  N9   102.52  3.000
 G5E  S18  C10  N9   129.12  3.000
 G5E  C17  C12  N11  120.72  3.000
 G5E  C17  C12  C13  119.44  3.000
 G5E  N11  C12  C13  119.84  3.000
 G5E  F19  C13  C14  119.86  3.000
 G5E  C14  C13  C12  121.48  3.000
 G5E  F19  C13  C12  118.65  3.000
 G5E  H2   C14  C15  121.33  3.000
 G5E  H2   C14  C13  120.02  3.000
 G5E  C15  C14  C13  118.65  3.000
 G5E  H3   C15  C16  120.13  3.000
 G5E  H3   C15  C14  119.23  3.000
 G5E  C16  C15  C14  120.64  3.000
 G5E  H4   C16  C17  119.74  3.000
 G5E  H4   C16  C15  120.35  3.000
 G5E  C17  C16  C15  119.92  3.000
 G5E  C5   C4   C7   120.49  3.000
 G5E  C5   C4   C3   118.62  3.000
 G5E  C7   C4   C3   120.88  3.000
 G5E  H5   C5   C6   118.65  3.000
 G5E  H5   C5   C4   119.54  3.000
 G5E  C6   C5   C4   121.79  3.000
 G5E  H6   C6   C5   120.05  3.000
 G5E  H6   C6   C1   120.92  3.000
 G5E  C5   C6   C1   119.03  3.000
 G5E  N9   N8   C7   104.94  3.000
 G5E  H7   N9   N8   120.28  3.000
 G5E  H7   N9   C10  125.54  3.000
 G5E  N8   N9   C10  114.18  3.000
 G5E  C12  N11  C10  124.67  3.000
 G5E  C12  N11  C7   126.85  3.000
 G5E  C10  N11  C7   108.34  3.000
 G5E  H8   C17  C16  120.75  3.000
 G5E  H8   C17  C12  119.39  3.000
 G5E  C16  C17  C12  119.86  3.000
 G5E  H9   O20  C3   110.58  3.000
 G5E  H10  O21  C1   110.56  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
 G5E  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 G5E  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 G5E  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 G5E  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 G5E  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 G5E  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 G5E  CONST_07  C15  C14  C13  C12    0.00   0.0  0
 G5E  CONST_08  C15  C16  C17  C12    0.00   0.0  0
 G5E  CONST_09  C16  C17  C12  C13    0.00   0.0  0
 G5E  CONST_10  C16  C15  C14  C13    0.00   0.0  0
 G5E  CONST_11  C17  C12  C13  C14    0.00   0.0  0
 G5E  CONST_12  C17  C16  C15  C14    0.00   0.0  0
 G5E  CONST_13  C7   C4   C3   C2   180.00   0.0  0
 G5E  CONST_14  C6   C5   C4   C7   180.00   0.0  0
 G5E  CONST_15  N11  C12  C13  C14  180.00   0.0  0
 G5E  CONST_16  N11  C12  C17  C16  180.00   0.0  0
 G5E  CONST_17  C10  N9   N8   C7     0.00   0.0  0
 G5E  CONST_18  N9   C10  N11  C7     0.00   0.0  0
 G5E  CONST_19  N8   C7   N11  C10    0.00   0.0  0
 G5E  CONST_20  C4   C7   N11  C10  180.00   0.0  0
 G5E  CONST_21  N9   C10  N11  C12  180.00   0.0  0
 G5E  CONST_22  N8   C7   N11  C12  180.00   0.0  0
 G5E  CONST_23  C4   C7   N11  C12    0.00   0.0  0
 G5E  CONST_24  N9   N8   C7   C4   180.00   0.0  0
 G5E  CONST_25  N11  C10  N9   N8     0.00   0.0  0
 G5E  CONST_26  N11  C7   N8   N9     0.00   0.0  0
 G5E  CONST_27  O20  C3   C2   C1   180.00   0.0  0
 G5E  CONST_28  O21  C1   C2   C3   180.00   0.0  0
 G5E  CONST_29  O20  C3   C4   C7     0.00   0.0  0
 G5E  CONST_30  F19  C13  C14  C15  180.00   0.0  0
 G5E  CONST_31  O20  C3   C4   C5   180.00   0.0  0
 G5E  CONST_32  O21  C1   C6   C5   180.00   0.0  0
 G5E  CONST_33  F19  C13  C12  N11    0.00   0.0  0
 G5E  CONST_34  F19  C13  C12  C17  180.00   0.0  0
 G5E  CONST_35  S18  C10  N11  C7   180.00   0.0  0
 G5E  CONST_36  S18  C10  N11  C12    0.00   0.0  0
 G5E  CONST_37  S18  C10  N9   N8   180.00   0.0  0
 G5E  CONST_38  H5   C5   C6   C1   180.00   0.0  0
 G5E  CONST_39  H6   C6   C1   C2   180.00   0.0  0
 G5E  CONST_40  H2   C14  C13  C12  180.00   0.0  0
 G5E  CONST_41  H4   C16  C17  C12  180.00   0.0  0
 G5E  CONST_42  H8   C17  C12  C13  180.00   0.0  0
 G5E  CONST_43  H3   C15  C14  C13  180.00   0.0  0
 G5E  CONST_44  H1   C2   C3   C4   180.00   0.0  0
 G5E  CONST_45  H7   N9   N8   C7   180.00   0.0  0
 G5E  Var_01    N8   C7   C4   C3   -56.27  30.0  2
 G5E  Var_02    C13  C12  N11  C7   111.61  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
 G5E  plan-1  C7   0.020
 G5E  plan-1  C10  0.020
 G5E  plan-1  C12  0.020
 G5E  plan-1  C4   0.020
 G5E  plan-1  N8   0.020
 G5E  plan-1  N9   0.020
 G5E  plan-1  N11  0.020
 G5E  plan-1  S18  0.020
 G5E  plan-1  H7   0.020
 G5E  plan-2  C12  0.020
 G5E  plan-2  C13  0.020
 G5E  plan-2  C14  0.020
 G5E  plan-2  C15  0.020
 G5E  plan-2  C16  0.020
 G5E  plan-2  N11  0.020
 G5E  plan-2  C17  0.020
 G5E  plan-2  F19  0.020
 G5E  plan-2  H2   0.020
 G5E  plan-2  H3   0.020
 G5E  plan-2  H4   0.020
 G5E  plan-2  H8   0.020
 G5E  plan-3  C1   0.020
 G5E  plan-3  C2   0.020
 G5E  plan-3  C3   0.020
 G5E  plan-3  C7   0.020
 G5E  plan-3  C4   0.020
 G5E  plan-3  C5   0.020
 G5E  plan-3  C6   0.020
 G5E  plan-3  O20  0.020
 G5E  plan-3  O21  0.020
 G5E  plan-3  H1   0.020
 G5E  plan-3  H5   0.020
 G5E  plan-3  H6   0.020

