# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 12:49:07 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nn[nH]c1c2ccccc2
#
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
 8D4  8D4  '5-phenyl-1H-1,2,3-triazole-4-carboxylic acid'  ligand  20  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8D4
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
 8D4  O2  O  OC    -1  -0.596  -3.1377  -1.7363  -0.1312
 8D4  C1  C  C      0   0.351  -1.9403  -1.4092  -0.1907
 8D4  O1  O  O      0  -0.582  -0.9593  -2.1444  -0.4055
 8D4  C2  C  CR5    0  -0.119  -1.6406   0.0543   0.0116
 8D4  C3  C  CR5    0   0.362  -0.4289   0.7199   0.0903
 8D4  N3  N  NR15   0  -0.476  -0.7958   2.0090   0.2174
 8D4  N2  N  N      0  -0.093  -2.1070   2.1549   0.2209
 8D4  N1  N  N      0  -0.305  -2.6220   0.9843   0.0962
 8D4  C4  C  CR6    0   0.059   0.9826   0.3351   0.0593
 8D4  C9  C  CR16   0  -0.296   1.8900   1.0989  -0.6759
 8D4  C8  C  CR16   0  -0.246   3.2401   0.7775  -0.6834
 8D4  C7  C  CR16   0  -0.257   3.6995  -0.3091   0.0468
 8D4  C6  C  CR16   0  -0.252   2.8012  -1.0712   0.7848
 8D4  C5  C  CR16   0  -0.264   1.4519  -0.7552   0.7911
 8D4  H2  H  HNR5   0   0.430  -0.1998   2.8163   0.3385
 8D4  H3  H  HCR6   0   0.259   1.5423   1.9419  -1.2605
 8D4  H4  H  HCR6   0   0.260   3.9292   1.3747  -1.2657
 8D4  H5  H  HCR6   0   0.259   4.7517  -0.5622   0.0425
 8D4  H6  H  HCR6   0   0.258   3.1542  -1.9175   1.3597
 8D4  H7  H  HCR6   0   0.249   0.7620  -1.3490   1.3715

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
 8D4  N3  N2  aromatic  1.319  0.020  1.319
 8D4  N3  C3  aromatic  1.346  0.020  1.346
 8D4  N2  N1  aromatic  1.285  0.020  1.285
 8D4  C3  C4  single    1.463  0.020  1.463
 8D4  C3  C2  aromatic  1.385  0.020  1.385
 8D4  C5  C4  aromatic  1.395  0.020  1.395
 8D4  C5  C6  aromatic  1.386  0.020  1.386
 8D4  N1  C2  aromatic  1.355  0.020  1.355
 8D4  C4  C9  aromatic  1.395  0.020  1.395
 8D4  C6  C7  aromatic  1.390  0.020  1.390
 8D4  C2  C1  single    1.508  0.020  1.508
 8D4  C9  C8  aromatic  1.388  0.020  1.388
 8D4  C7  C8  aromatic  1.387  0.020  1.387
 8D4  C1  O1  deloc     1.245  0.020  1.245
 8D4  C1  O2  deloc     1.243  0.020  1.243
 8D4  N3  H2  single    0.860  0.020  1.020
 8D4  C9  H3  single    0.930  0.020  1.080
 8D4  C8  H4  single    0.930  0.020  1.080
 8D4  C7  H5  single    0.930  0.020  1.080
 8D4  C6  H6  single    0.930  0.020  1.080
 8D4  C5  H7  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
 8D4  C2  C1  O1  116.10  3.000
 8D4  O1  C1  O2  127.75  3.000
 8D4  C2  C1  O2  116.15  3.000
 8D4  N1  C2  C3  107.48  3.000
 8D4  N1  C2  C1  122.06  3.000
 8D4  C3  C2  C1  130.41  3.000
 8D4  C4  C3  N3  121.11  3.000
 8D4  C4  C3  C2  135.76  3.000
 8D4  N3  C3  C2  103.13  3.000
 8D4  H2  N3  N2  119.82  3.000
 8D4  H2  N3  C3  127.98  3.000
 8D4  N2  N3  C3  112.15  3.000
 8D4  N1  N2  N3  107.30  3.000
 8D4  N2  N1  C2  109.95  3.000
 8D4  C5  C4  C9  119.05  3.000
 8D4  C9  C4  C3  119.64  3.000
 8D4  C5  C4  C3  121.27  3.000
 8D4  H3  C9  C8  119.32  3.000
 8D4  H3  C9  C4  120.10  3.000
 8D4  C8  C9  C4  120.57  3.000
 8D4  H4  C8  C7  120.30  3.000
 8D4  H4  C8  C9  119.65  3.000
 8D4  C7  C8  C9  120.05  3.000
 8D4  H5  C7  C6  120.15  3.000
 8D4  H5  C7  C8  120.20  3.000
 8D4  C6  C7  C8  119.65  3.000
 8D4  H6  C6  C5  119.57  3.000
 8D4  H6  C6  C7  119.99  3.000
 8D4  C5  C6  C7  120.44  3.000
 8D4  H7  C5  C6  119.95  3.000
 8D4  H7  C5  C4  119.81  3.000
 8D4  C6  C5  C4  120.23  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
 8D4  CONST_01  N2  N3  C3  C2    0.00   0.0  0
 8D4  CONST_04  N3  N2  N1  C2    0.00   0.0  0
 8D4  CONST_05  N1  N2  N3  C3    0.00   0.0  0
 8D4  CONST_06  C6  C5  C4  C3  180.00   0.0  0
 8D4  CONST_07  C8  C9  C4  C3  180.00   0.0  0
 8D4  CONST_08  N2  N1  C2  C3    0.00   0.0  0
 8D4  CONST_11  N1  C2  C3  N3    0.00   0.0  0
 8D4  CONST_12  C4  C3  N3  N2  180.00   0.0  0
 8D4  CONST_13  C4  C3  C2  N1  180.00   0.0  0
 8D4  CONST_14  C7  C6  C5  C4    0.00   0.0  0
 8D4  CONST_15  C7  C8  C9  C4    0.00   0.0  0
 8D4  CONST_16  C6  C5  C4  C9    0.00   0.0  0
 8D4  CONST_17  C6  C7  C8  C9    0.00   0.0  0
 8D4  CONST_18  C5  C4  C9  C8    0.00   0.0  0
 8D4  CONST_19  C5  C6  C7  C8    0.00   0.0  0
 8D4  CONST_20  N3  C3  C2  C1  180.00   0.0  0
 8D4  CONST_21  C4  C3  C2  C1    0.00   0.0  0
 8D4  CONST_22  N2  N1  C2  C1  180.00   0.0  0
 8D4  CONST_23  H2  N3  C3  C2  180.00   0.0  0
 8D4  CONST_24  H7  C5  C4  C3    0.00   0.0  0
 8D4  CONST_25  H3  C9  C4  C3    0.00   0.0  0
 8D4  CONST_26  H6  C6  C5  C4  180.00   0.0  0
 8D4  CONST_27  H4  C8  C9  C4  180.00   0.0  0
 8D4  CONST_28  H5  C7  C8  C9  180.00   0.0  0
 8D4  Var_01    C3  C2  C1  O2  175.38  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
 8D4  plan-1  C1  0.020
 8D4  plan-1  C2  0.020
 8D4  plan-1  C3  0.020
 8D4  plan-1  N3  0.020
 8D4  plan-1  N2  0.020
 8D4  plan-1  N1  0.020
 8D4  plan-1  C4  0.020
 8D4  plan-1  H2  0.020
 8D4  plan-2  C3  0.020
 8D4  plan-2  C4  0.020
 8D4  plan-2  C9  0.020
 8D4  plan-2  C8  0.020
 8D4  plan-2  C7  0.020
 8D4  plan-2  C6  0.020
 8D4  plan-2  C5  0.020
 8D4  plan-2  H3  0.020
 8D4  plan-2  H4  0.020
 8D4  plan-2  H5  0.020
 8D4  plan-2  H6  0.020
 8D4  plan-2  H7  0.020
 8D4  plan-3  O2  0.020
 8D4  plan-3  C1  0.020
 8D4  plan-3  O1  0.020
 8D4  plan-3  C2  0.020

