# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 19:45:09 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 4-phenyl-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1cnc(c1)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
 231  231  '4-phenyl-1H-imidazole    '  ligand  19  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_231
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
 231  CAI   C  CR15  0   0.096  -2.9679   0.7343   0.0016
 231  NAJ   N  NR15  0  -0.565  -3.0824  -0.6078  -0.0232
 231  CAK   C  CR15  0  -0.111  -1.8268  -1.1306  -0.0281
 231  NAH   N  N     0  -0.457  -1.7156   1.1057   0.0135
 231  CAG   C  CR5   0   0.134  -0.9798  -0.0495  -0.0046
 231  CAD   C  CR6   0   0.051   0.4828  -0.0351  -0.0007
 231  CAB   C  CR16  0  -0.308   1.1767   1.1767   0.0031
 231  CAF   C  CR16  0  -0.338   1.2204  -1.2220  -0.0017
 231  CAE   C  CR16  0  -0.236   2.6063  -1.1970  -0.0001
 231  CAC   C  CR16  0  -0.274   3.2867   0.0149   0.0030
 231  CAA   C  CR16  0  -0.238   2.5638   1.2004   0.0049
 231  HAI   H  HCR5  0   0.281  -3.8255   1.3886   0.0098
 231  HNAJ  H  HNR5  0   0.424  -3.9426  -1.1326  -0.0397
 231  HAK   H  HCR5  0   0.288  -1.6533  -2.1929  -0.0480
 231  HAB   H  HCR6  0   0.247   0.6214   2.1056   0.0042
 231  HAF   H  HCR6  0   0.241   0.7127  -2.1790  -0.0035
 231  HAE   H  HCR6  0   0.255   3.1581  -2.1283  -0.0013
 231  HAC   H  HCR6  0   0.254   4.3686   0.0336   0.0036
 231  HAA   H  HCR6  0   0.253   3.0820   2.1510   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
 231  CAI  NAJ   aromatic  1.347  0.020  1.347
 231  CAI  NAH   aromatic  1.306  0.020  1.306
 231  CAI  HAI   single    0.930  0.020  1.080
 231  NAJ  CAK   aromatic  1.360  0.020  1.360
 231  NAJ  HNAJ  single    0.860  0.020  1.020
 231  CAK  CAG   aromatic  1.374  0.020  1.374
 231  CAK  HAK   single    0.930  0.020  1.080
 231  NAH  CAG   aromatic  1.370  0.020  1.370
 231  CAG  CAD   single    1.463  0.020  1.463
 231  CAD  CAB   aromatic  1.396  0.020  1.396
 231  CAD  CAF   aromatic  1.397  0.020  1.397
 231  CAB  CAA   aromatic  1.387  0.020  1.387
 231  CAB  HAB   single    0.930  0.020  1.080
 231  CAF  CAE   aromatic  1.386  0.020  1.386
 231  CAF  HAF   single    0.930  0.020  1.080
 231  CAE  CAC   aromatic  1.390  0.020  1.390
 231  CAE  HAE   single    0.930  0.020  1.080
 231  CAC  CAA   aromatic  1.389  0.020  1.389
 231  CAC  HAC   single    0.930  0.020  1.080
 231  CAA  HAA   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
 231  HAI   CAI  NAH  126.13  3.000
 231  HAI   CAI  NAJ  122.46  3.000
 231  NAH   CAI  NAJ  111.40  3.000
 231  HNAJ  NAJ  CAK  125.99  3.000
 231  HNAJ  NAJ  CAI  126.28  3.000
 231  CAK   NAJ  CAI  107.73  3.000
 231  HAK   CAK  CAG  132.66  3.000
 231  HAK   CAK  NAJ  121.88  3.000
 231  CAG   CAK  NAJ  105.46  3.000
 231  CAG   NAH  CAI  105.97  3.000
 231  CAD   CAG  NAH  121.93  3.000
 231  CAD   CAG  CAK  128.64  3.000
 231  NAH   CAG  CAK  109.44  3.000
 231  CAF   CAD  CAB  118.35  3.000
 231  CAF   CAD  CAG  121.30  3.000
 231  CAB   CAD  CAG  120.36  3.000
 231  HAB   CAB  CAA  119.89  3.000
 231  HAB   CAB  CAD  119.33  3.000
 231  CAA   CAB  CAD  120.78  3.000
 231  HAF   CAF  CAE  118.99  3.000
 231  HAF   CAF  CAD  120.19  3.000
 231  CAE   CAF  CAD  120.82  3.000
 231  HAE   CAE  CAC  120.04  3.000
 231  HAE   CAE  CAF  119.61  3.000
 231  CAC   CAE  CAF  120.35  3.000
 231  HAC   CAC  CAA  120.38  3.000
 231  HAC   CAC  CAE  120.31  3.000
 231  CAA   CAC  CAE  119.32  3.000
 231  HAA   CAA  CAC  120.03  3.000
 231  HAA   CAA  CAB  119.58  3.000
 231  CAC   CAA  CAB  120.39  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
 231  CONST_01  CAG   CAK  NAJ  CAI    0.00  0.0  0
 231  CONST_02  CAK   CAG  NAH  CAI    0.00  0.0  0
 231  CONST_03  CAD   CAG  NAH  CAI  180.00  0.0  0
 231  CONST_04  CAG   NAH  CAI  NAJ    0.00  0.0  0
 231  CONST_05  NAH   CAG  CAK  NAJ    0.00  0.0  0
 231  CONST_06  CAD   CAG  CAK  NAJ  180.00  0.0  0
 231  CONST_07  NAH   CAI  NAJ  CAK    0.00  0.0  0
 231  CONST_08  CAB   CAD  CAG  CAK  180.00  0.0  0
 231  CONST_09  CAF   CAD  CAG  CAK    0.00  0.0  0
 231  CONST_10  CAB   CAD  CAG  NAH    0.00  0.0  0
 231  CONST_11  CAF   CAD  CAG  NAH  180.00  0.0  0
 231  CONST_12  CAA   CAB  CAD  CAG  180.00  0.0  0
 231  CONST_13  CAE   CAF  CAD  CAG  180.00  0.0  0
 231  CONST_14  CAC   CAA  CAB  CAD    0.00  0.0  0
 231  CONST_15  CAC   CAE  CAF  CAD    0.00  0.0  0
 231  CONST_16  CAE   CAF  CAD  CAB    0.00  0.0  0
 231  CONST_17  CAE   CAC  CAA  CAB    0.00  0.0  0
 231  CONST_18  CAA   CAB  CAD  CAF    0.00  0.0  0
 231  CONST_19  CAA   CAC  CAE  CAF    0.00  0.0  0
 231  CONST_20  HAK   CAK  NAJ  CAI  180.00  0.0  0
 231  CONST_21  HAI   CAI  NAJ  CAK  180.00  0.0  0
 231  CONST_22  HNAJ  NAJ  CAI  NAH  180.00  0.0  0
 231  CONST_23  HAB   CAB  CAD  CAG    0.00  0.0  0
 231  CONST_24  HAF   CAF  CAD  CAG    0.00  0.0  0
 231  CONST_25  HAA   CAA  CAB  CAD  180.00  0.0  0
 231  CONST_26  HAE   CAE  CAF  CAD  180.00  0.0  0
 231  CONST_27  HAC   CAC  CAA  CAB  180.00  0.0  0

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
 231  plan-1  CAI   0.020
 231  plan-1  NAJ   0.020
 231  plan-1  CAK   0.020
 231  plan-1  NAH   0.020
 231  plan-1  CAG   0.020
 231  plan-1  CAD   0.020
 231  plan-1  HAI   0.020
 231  plan-1  HNAJ  0.020
 231  plan-1  HAK   0.020
 231  plan-2  CAG   0.020
 231  plan-2  CAD   0.020
 231  plan-2  CAB   0.020
 231  plan-2  CAF   0.020
 231  plan-2  CAE   0.020
 231  plan-2  CAC   0.020
 231  plan-2  CAA   0.020
 231  plan-2  HAB   0.020
 231  plan-2  HAF   0.020
 231  plan-2  HAE   0.020
 231  plan-2  HAC   0.020
 231  plan-2  HAA   0.020

