# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:34:44 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-phenyl-1H-imidazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1c[nH]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
 G14  G14  '2-phenyl-1H-imidazole-4-carboxylic acid'  ligand  21  14  .  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_G14
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
 G14  O14  O  OC    -1  -0.602   3.3882   1.6850  -0.0685
 G14  C12  C  C      0   0.331   3.3421   0.4416  -0.0509
 G14  O13  O  O      0  -0.607   4.3070  -0.3513  -0.0421
 G14  C10  C  CR5    0  -0.043   1.9826  -0.1959  -0.0375
 G14  C9   C  CR15   0  -0.098   1.7129  -1.5409  -0.0195
 G14  N8   N  NR15   0  -0.637   0.3587  -1.6450  -0.0099
 G14  C7   C  CR5    0   0.448  -0.1551  -0.3887  -0.0219
 G14  N11  N  N      0  -0.456   0.8089   0.5008  -0.0391
 G14  C6   C  CR6    0   0.042  -1.5839  -0.0831  -0.0136
 G14  C1   C  CR16   0  -0.310  -2.5584  -1.0823   0.0019
 G14  C2   C  CR16   0  -0.238  -3.9060  -0.7534   0.0122
 G14  C3   C  CR16   0  -0.265  -4.3041   0.5763   0.0063
 G14  C4   C  CR16   0  -0.237  -3.3401   1.5776  -0.0100
 G14  C5   C  CR16   0  -0.299  -1.9938   1.2524  -0.0196
 G14  H9   H  HCR5   0   0.282   2.3531  -2.4060  -0.0117
 G14  H1   H  HCR6   0   0.241  -2.2840  -2.1298   0.0065
 G14  H2   H  HCR6   0   0.261  -4.6465  -1.5422   0.0255
 G14  H3   H  HCR6   0   0.258  -5.3561   0.8297   0.0146
 G14  H4   H  HCR6   0   0.258  -3.6380   2.6182  -0.0141
 G14  H5   H  HCR6   0   0.253  -1.2478   2.0355  -0.0313
 G14  HN8  H  HNR5   0   0.419  -0.1529  -2.5134   0.0075

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
 G14  O14  C12  deloc     1.244  0.020  1.244
 G14  O13  C12  deloc     1.249  0.020  1.249
 G14  C12  C10  single    1.502  0.020  1.502
 G14  C10  C9   aromatic  1.372  0.020  1.372
 G14  C10  N11  aromatic  1.365  0.020  1.365
 G14  C9   N8   aromatic  1.358  0.020  1.358
 G14  C9   H9   single    0.930  0.020  1.080
 G14  N8   C7   aromatic  1.357  0.020  1.357
 G14  N11  C7   aromatic  1.312  0.020  1.312
 G14  C7   C6   single    1.461  0.020  1.461
 G14  C6   C5   aromatic  1.397  0.020  1.397
 G14  C6   C1   aromatic  1.396  0.020  1.396
 G14  C1   C2   aromatic  1.387  0.020  1.387
 G14  C1   H1   single    0.930  0.020  1.080
 G14  C2   C3   aromatic  1.388  0.020  1.388
 G14  C2   H2   single    0.930  0.020  1.080
 G14  C4   C3   aromatic  1.390  0.020  1.390
 G14  C3   H3   single    0.930  0.020  1.080
 G14  C5   C4   aromatic  1.385  0.020  1.385
 G14  C4   H4   single    0.930  0.020  1.080
 G14  C5   H5   single    0.930  0.020  1.080
 G14  N8   HN8  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
 G14  C10  C12  O13  115.46  3.000
 G14  C10  C12  O14  117.25  3.000
 G14  O13  C12  O14  127.29  3.000
 G14  N11  C10  C9   109.36  3.000
 G14  N11  C10  C12  124.18  3.000
 G14  C9   C10  C12  126.46  3.000
 G14  H9   C9   N8   122.10  3.000
 G14  H9   C9   C10  132.16  3.000
 G14  N8   C9   C10  105.74  3.000
 G14  HN8  N8   C7   127.26  3.000
 G14  HN8  N8   C9   124.90  3.000
 G14  C7   N8   C9   107.84  3.000
 G14  C6   C7   N11  125.23  3.000
 G14  C6   C7   N8   124.31  3.000
 G14  N11  C7   N8   110.46  3.000
 G14  C7   N11  C10  106.60  3.000
 G14  C5   C6   C1   118.65  3.000
 G14  C1   C6   C7   122.21  3.000
 G14  C5   C6   C7   119.13  3.000
 G14  H1   C1   C2   118.39  3.000
 G14  H1   C1   C6   121.04  3.000
 G14  C2   C1   C6   120.57  3.000
 G14  H2   C2   C3   120.15  3.000
 G14  H2   C2   C1   119.47  3.000
 G14  C3   C2   C1   120.38  3.000
 G14  H3   C3   C4   120.38  3.000
 G14  H3   C3   C2   120.20  3.000
 G14  C4   C3   C2   119.42  3.000
 G14  H4   C4   C5   119.55  3.000
 G14  H4   C4   C3   120.11  3.000
 G14  C5   C4   C3   120.34  3.000
 G14  H5   C5   C4   120.04  3.000
 G14  H5   C5   C6   119.33  3.000
 G14  C4   C5   C6   120.64  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
 G14  CONST_01  C7   N8   C9   C10    0.00   0.0  0
 G14  CONST_02  N8   C7   N11  C10    0.00   0.0  0
 G14  CONST_03  C6   C7   N11  C10  180.00   0.0  0
 G14  CONST_04  C7   N11  C10  C9     0.00   0.0  0
 G14  CONST_05  N11  C7   N8   C9     0.00   0.0  0
 G14  CONST_06  C6   C7   N8   C9   180.00   0.0  0
 G14  CONST_07  N11  C10  C9   N8     0.00   0.0  0
 G14  CONST_08  C5   C6   C7   N8   180.00   0.0  0
 G14  CONST_09  C1   C6   C7   N8     0.00   0.0  0
 G14  CONST_10  C4   C5   C6   C7   180.00   0.0  0
 G14  CONST_11  C2   C1   C6   C7   180.00   0.0  0
 G14  CONST_12  C5   C6   C7   N11    0.00   0.0  0
 G14  CONST_13  C1   C6   C7   N11  180.00   0.0  0
 G14  CONST_14  C3   C4   C5   C6     0.00   0.0  0
 G14  CONST_15  C3   C2   C1   C6     0.00   0.0  0
 G14  CONST_16  C4   C5   C6   C1     0.00   0.0  0
 G14  CONST_17  C4   C3   C2   C1     0.00   0.0  0
 G14  CONST_18  C5   C6   C1   C2     0.00   0.0  0
 G14  CONST_19  C5   C4   C3   C2     0.00   0.0  0
 G14  CONST_20  N8   C9   C10  C12  180.00   0.0  0
 G14  CONST_21  C7   N11  C10  C12  180.00   0.0  0
 G14  CONST_22  HN8  N8   C9   C10  180.00   0.0  0
 G14  CONST_23  H9   C9   N8   C7   180.00   0.0  0
 G14  CONST_24  H5   C5   C6   C7     0.00   0.0  0
 G14  CONST_25  H1   C1   C6   C7     0.00   0.0  0
 G14  CONST_26  H4   C4   C5   C6   180.00   0.0  0
 G14  CONST_27  H2   C2   C1   C6   180.00   0.0  0
 G14  CONST_28  H3   C3   C2   C1   180.00   0.0  0
 G14  Var_01    C9   C10  C12  O14  179.91  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
 G14  plan-1  C12  0.020
 G14  plan-1  C10  0.020
 G14  plan-1  C9   0.020
 G14  plan-1  N8   0.020
 G14  plan-1  C7   0.020
 G14  plan-1  N11  0.020
 G14  plan-1  C6   0.020
 G14  plan-1  H9   0.020
 G14  plan-1  HN8  0.020
 G14  plan-2  C7   0.020
 G14  plan-2  C6   0.020
 G14  plan-2  C1   0.020
 G14  plan-2  C2   0.020
 G14  plan-2  C3   0.020
 G14  plan-2  C4   0.020
 G14  plan-2  C5   0.020
 G14  plan-2  H1   0.020
 G14  plan-2  H2   0.020
 G14  plan-2  H3   0.020
 G14  plan-2  H4   0.020
 G14  plan-2  H5   0.020
 G14  plan-3  O14  0.020
 G14  plan-3  C12  0.020
 G14  plan-3  O13  0.020
 G14  plan-3  C10  0.020

