# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 21:13:16 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NN=C(N1)c2ccccc2
#
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
 0UW  0UW  "5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one"  ligand  19  12  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0UW
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
 0UW  N3   N  NR15  0  -0.731  18.9089  5.6719   2.4319
 0UW  C4   C  CR5   0   0.479  18.8735  5.2411   1.1355
 0UW  C8   C  CR6   0   0.047  19.9416  5.4294   0.1579
 0UW  C10  C  CR16  0  -0.236  22.2062  6.0357  -0.4082
 0UW  C13  C  CR16  0  -0.280  19.6935  5.1546  -1.1885
 0UW  C2   C  CR5   0   0.611  17.7303  5.3206   3.0533
 0UW  N5   N  N     0  -0.272  17.7576  4.6370   0.8885
 0UW  N6   N  NR15  0  -0.507  17.0652  4.6883   2.0486
 0UW  C9   C  CR16  0  -0.296  21.2072  5.8703   0.5404
 0UW  C11  C  CR16  0  -0.253  21.9542  5.7616  -1.7443
 0UW  C12  C  CR16  0  -0.237  20.6938  5.3201  -2.1305
 0UW  H1   H  HCR6  0   0.264  23.1847  6.3773  -0.0976
 0UW  H2   H  HCR6  0   0.260  18.7132  4.8173  -1.4979
 0UW  H3   H  HCR6  0   0.257  21.4358  6.0819   1.5772
 0UW  H4   H  HCR6  0   0.263  22.7346  5.8923  -2.4824
 0UW  H5   H  HCR6  0   0.263  20.4886  5.1076  -3.1715
 0UW  H6   H  HNR5  0   0.434  19.6429  6.1921   2.8870
 0UW  H7   H  HNR5  0   0.427  16.1491  4.2739   2.1131
 0UW  O1   O  O     0  -0.494  17.3829  5.5282   4.2014

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
 0UW  C12  C11  aromatic  1.390  0.020  1.390
 0UW  C12  C13  aromatic  1.384  0.020  1.384
 0UW  C11  C10  aromatic  1.387  0.020  1.387
 0UW  C13  C8   aromatic  1.396  0.020  1.396
 0UW  C10  C9   aromatic  1.388  0.020  1.388
 0UW  C8   C9   aromatic  1.394  0.020  1.394
 0UW  C8   C4   single    1.460  0.020  1.460
 0UW  N5   C4   double    1.293  0.020  1.293
 0UW  N5   N6   single    1.352  0.020  1.352
 0UW  C4   N3   single    1.367  0.020  1.367
 0UW  N6   C2   single    1.361  0.020  1.361
 0UW  N3   C2   single    1.378  0.020  1.378
 0UW  C2   O1   double    1.217  0.020  1.217
 0UW  C10  H1   single    0.930  0.020  1.080
 0UW  C13  H2   single    0.930  0.020  1.080
 0UW  C9   H3   single    0.930  0.020  1.080
 0UW  C11  H4   single    0.930  0.020  1.080
 0UW  C12  H5   single    0.930  0.020  1.080
 0UW  N3   H6   single    0.860  0.020  1.020
 0UW  N6   H7   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
 0UW  H6   N3   C2   123.42  3.000
 0UW  H6   N3   C4   127.57  3.000
 0UW  C2   N3   C4   108.98  3.000
 0UW  N5   C4   C8   124.32  3.000
 0UW  N5   C4   N3   110.55  3.000
 0UW  C8   C4   N3   125.13  3.000
 0UW  C9   C8   C13  119.23  3.000
 0UW  C9   C8   C4   121.42  3.000
 0UW  C13  C8   C4   119.35  3.000
 0UW  H1   C10  C11  120.21  3.000
 0UW  H1   C10  C9   119.51  3.000
 0UW  C11  C10  C9   120.28  3.000
 0UW  H2   C13  C12  119.84  3.000
 0UW  H2   C13  C8   119.87  3.000
 0UW  C12  C13  C8   120.29  3.000
 0UW  N6   C2   O1   129.50  3.000
 0UW  O1   C2   N3   128.75  3.000
 0UW  N6   C2   N3   101.75  3.000
 0UW  N6   N5   C4   105.09  3.000
 0UW  H7   N6   N5   120.33  3.000
 0UW  H7   N6   C2   126.04  3.000
 0UW  N5   N6   C2   113.63  3.000
 0UW  H3   C9   C10  118.65  3.000
 0UW  H3   C9   C8   121.09  3.000
 0UW  C10  C9   C8   120.25  3.000
 0UW  H4   C11  C12  120.18  3.000
 0UW  H4   C11  C10  120.14  3.000
 0UW  C12  C11  C10  119.68  3.000
 0UW  H5   C12  C11  120.11  3.000
 0UW  H5   C12  C13  119.62  3.000
 0UW  C11  C12  C13  120.27  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
 0UW  CONST_01  C11  C12  C13  C8      0.00   0.0  0
 0UW  CONST_02  C11  C10  C9   C8      0.00   0.0  0
 0UW  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 0UW  CONST_04  C13  C8   C9   C10     0.00   0.0  0
 0UW  CONST_05  C12  C11  C10  C9      0.00   0.0  0
 0UW  CONST_06  C12  C13  C8   C9      0.00   0.0  0
 0UW  CONST_07  C12  C13  C8   C4    180.00   0.0  0
 0UW  CONST_08  C10  C9   C8   C4    180.00   0.0  0
 0UW  CONST_09  N6   N5   C4   N3      0.00   0.0  0
 0UW  CONST_10  N5   N6   C2   N3      0.00   0.0  0
 0UW  CONST_11  C2   N6   N5   C4      0.00   0.0  0
 0UW  CONST_12  N6   C2   N3   C4      0.00   0.0  0
 0UW  CONST_13  N6   N5   C4   C8    180.00   0.0  0
 0UW  CONST_14  C2   N3   C4   C8    180.00   0.0  0
 0UW  CONST_15  N5   C4   N3   C2      0.00   0.0  0
 0UW  CONST_16  O1   C2   N3   C4    180.00   0.0  0
 0UW  CONST_17  N5   N6   C2   O1    180.00   0.0  0
 0UW  CONST_18  H2   C13  C8   C4      0.00   0.0  0
 0UW  CONST_19  H3   C9   C8   C4      0.00   0.0  0
 0UW  CONST_20  H5   C12  C13  C8    180.00   0.0  0
 0UW  CONST_21  H1   C10  C9   C8    180.00   0.0  0
 0UW  CONST_22  H5   C12  C11  C10   180.00   0.0  0
 0UW  CONST_23  H4   C11  C12  C13   180.00   0.0  0
 0UW  CONST_24  H3   C9   C8   C13   180.00   0.0  0
 0UW  CONST_25  H4   C11  C10  C9    180.00   0.0  0
 0UW  CONST_26  H2   C13  C8   C9    180.00   0.0  0
 0UW  CONST_27  H2   C13  C12  C11   180.00   0.0  0
 0UW  CONST_28  H3   C9   C10  C11   180.00   0.0  0
 0UW  CONST_29  H1   C10  C11  C12   180.00   0.0  0
 0UW  CONST_30  H7   N6   C2   N3    180.00   0.0  0
 0UW  CONST_31  H7   N6   N5   C4    180.00   0.0  0
 0UW  CONST_32  H6   N3   C4   C8      0.00   0.0  0
 0UW  CONST_33  H6   N3   C4   N5    180.00   0.0  0
 0UW  CONST_34  H6   N3   C2   N6    180.00   0.0  0
 0UW  CONST_35  H7   N6   C2   O1      0.00   0.0  0
 0UW  CONST_36  H6   N3   C2   O1      0.00   0.0  0
 0UW  Var_01    C13  C8   C4   N3   -168.80  30.0  2
 0UW  Var_02    C9   C8   C4   N3     11.58  30.0  2
 0UW  Var_03    N5   C4   C8   C13    11.30  30.0  2
 0UW  Var_04    C9   C8   C4   N5   -168.32  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
 0UW  plan-1  C4   0.020
 0UW  plan-1  C8   0.020
 0UW  plan-1  C10  0.020
 0UW  plan-1  C13  0.020
 0UW  plan-1  C9   0.020
 0UW  plan-1  C11  0.020
 0UW  plan-1  C12  0.020
 0UW  plan-1  H1   0.020
 0UW  plan-1  H2   0.020
 0UW  plan-1  H3   0.020
 0UW  plan-1  H4   0.020
 0UW  plan-1  H5   0.020
 0UW  plan-2  N3   0.020
 0UW  plan-2  C4   0.020
 0UW  plan-2  C8   0.020
 0UW  plan-2  C2   0.020
 0UW  plan-2  N5   0.020
 0UW  plan-2  N6   0.020
 0UW  plan-2  H6   0.020
 0UW  plan-2  H7   0.020
 0UW  plan-2  O1   0.020

