# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 02:43:08 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  21  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  OH1   0  -0.589  -3.0602  -1.7863  -0.2859
 8D4  C1  C  C     0   0.474  -1.7785  -1.4571  -0.2565
 8D4  O1  O  O     0  -0.428  -0.8743  -2.2381  -0.4258
 8D4  C2  C  CR5   0  -0.057  -1.5838  -0.0270  -0.0035
 8D4  C3  C  CR5   0   0.415  -0.3975   0.6777   0.1067
 8D4  N3  N  NR15  0  -0.473  -0.8248   1.9385   0.2588
 8D4  N2  N  N     0  -0.063  -2.1459   2.0288   0.2497
 8D4  N1  N  N     0  -0.285  -2.6118   0.8494   0.0906
 8D4  C4  C  CR6   0   0.039   1.0226   0.3321   0.0778
 8D4  C9  C  CR16  0  -0.282   1.9005   1.1006  -0.6863
 8D4  C8  C  CR16  0  -0.245   3.2557   0.8065  -0.6987
 8D4  C7  C  CR16  0  -0.249   3.7439  -0.2523   0.0545
 8D4  C6  C  CR16  0  -0.246   2.8727  -1.0152   0.8227
 8D4  C5  C  CR16  0  -0.268   1.5173  -0.7283   0.8350
 8D4  H1  H  HOH1  0   0.490  -3.1498  -2.7364  -0.4554
 8D4  H2  H  HNR5  0   0.444  -0.2650   2.7684   0.4057
 8D4  H3  H  HCR6  0   0.268   1.5250   1.9210  -1.2852
 8D4  H4  H  HCR6  0   0.266   3.9274   1.4027  -1.3016
 8D4  H5  H  HCR6  0   0.265   4.8012  -0.4824   0.0453
 8D4  H6  H  HCR6  0   0.265   3.2514  -1.8370   1.4161
 8D4  H7  H  HCR6  0   0.259   0.8486  -1.3154   1.4480

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  1.324  0.020  1.324
 8D4  N3  C3  aromatic  1.340  0.020  1.340
 8D4  N2  N1  aromatic  1.278  0.020  1.278
 8D4  C3  C4  single    1.462  0.020  1.462
 8D4  C3  C2  aromatic  1.384  0.020  1.384
 8D4  C5  C4  aromatic  1.394  0.020  1.394
 8D4  C5  C6  aromatic  1.386  0.020  1.386
 8D4  N1  C2  aromatic  1.354  0.020  1.354
 8D4  C4  C9  aromatic  1.395  0.020  1.395
 8D4  C6  C7  aromatic  1.390  0.020  1.390
 8D4  C2  C1  single    1.465  0.020  1.465
 8D4  C9  C8  aromatic  1.387  0.020  1.387
 8D4  C7  C8  aromatic  1.388  0.020  1.388
 8D4  C1  O1  double    1.207  0.020  1.207
 8D4  C1  O2  single    1.324  0.020  1.324
 8D4  O2  H1  single    0.850  0.020  0.980
 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  H1  O2  C1  109.70  3.000
 8D4  C2  C1  O1  123.80  3.000
 8D4  O1  C1  O2  124.16  3.000
 8D4  C2  C1  O2  112.04  3.000
 8D4  N1  C2  C3  108.39  3.000
 8D4  N1  C2  C1  122.87  3.000
 8D4  C3  C2  C1  128.65  3.000
 8D4  C4  C3  N3  122.31  3.000
 8D4  C4  C3  C2  135.28  3.000
 8D4  N3  C3  C2  102.41  3.000
 8D4  H2  N3  N2  119.81  3.000
 8D4  H2  N3  C3  127.73  3.000
 8D4  N2  N3  C3  112.43  3.000
 8D4  N1  N2  N3  107.55  3.000
 8D4  N2  N1  C2  109.22  3.000
 8D4  C5  C4  C9  119.57  3.000
 8D4  C9  C4  C3  119.47  3.000
 8D4  C5  C4  C3  120.93  3.000
 8D4  H3  C9  C8  119.64  3.000
 8D4  H3  C9  C4  120.15  3.000
 8D4  C8  C9  C4  120.20  3.000
 8D4  H4  C8  C7  120.30  3.000
 8D4  H4  C8  C9  119.66  3.000
 8D4  C7  C8  C9  120.04  3.000
 8D4  H5  C7  C6  120.03  3.000
 8D4  H5  C7  C8  120.09  3.000
 8D4  C6  C7  C8  119.88  3.000
 8D4  H6  C6  C5  119.66  3.000
 8D4  H6  C6  C7  120.05  3.000
 8D4  C5  C6  C7  120.30  3.000
 8D4  H7  C5  C6  119.86  3.000
 8D4  H7  C5  C4  120.13  3.000
 8D4  C6  C5  C4  120.00  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  CONST_29  H1  O2  C1  C2  180.00   0.0  0
 8D4  Var_01    C3  C2  C1  O2  179.43  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
 8D4  plan-3  H1  0.020

