# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 21:23:52 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 1-phenyl-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc(cc1)n2ccnc2
#
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
 PIW  PIW  '1-phenyl-1H-imidazole    '  ligand  19  11  .  2021-08-19  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PIW
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
 PIW  N1   N  NR5   0  -0.523   0.9763  -0.0368  -0.0299
 PIW  C2   C  CR15  0   0.089   1.7933   0.9387  -0.5037
 PIW  N3   N  N     0  -0.446   3.0521   0.6235  -0.3738
 PIW  C4   C  CR15  0  -0.214   3.0617  -0.6124   0.2124
 PIW  C5   C  CR15  0  -0.115   1.7879  -1.0433   0.4308
 PIW  C6   C  CR6   0   0.359  -0.4347  -0.0204  -0.0289
 PIW  C7   C  CR16  0  -0.298  -1.1409  -1.1858  -0.3033
 PIW  C8   C  CR16  0  -0.248  -2.5275  -1.1643  -0.2960
 PIW  C9   C  CR16  0  -0.257  -3.2110   0.0157  -0.0337
 PIW  C10  C  CR16  0  -0.248  -2.4984   1.1768   0.2333
 PIW  C11  C  CR16  0  -0.300  -1.1113   1.1620   0.2482
 PIW  H2   H  HCR5  0   0.289   1.4087   1.8426  -0.9512
 PIW  H4   H  HCR5  0   0.258   3.9805  -1.1257   0.4497
 PIW  H5   H  HCR5  0   0.299   1.3971  -1.9387   0.8830
 PIW  H7   H  HCR6  0   0.279  -0.6153  -2.1027  -0.5372
 PIW  H8   H  HCR6  0   0.267  -3.0737  -2.0732  -0.5106
 PIW  H9   H  HCR6  0   0.264  -4.2926   0.0294  -0.0355
 PIW  H10  H  HCR6  0   0.267  -3.0210   2.0993   0.4486
 PIW  H11  H  HCR6  0   0.279  -0.5631   2.0631   0.4906

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
 PIW  C2   N1   aromatic  1.358  0.020  1.358
 PIW  C5   N1   aromatic  1.373  0.020  1.373
 PIW  N1   C6   single    1.411  0.020  1.411
 PIW  N3   C2   aromatic  1.304  0.020  1.304
 PIW  C2   H2   single    0.930  0.020  1.080
 PIW  N3   C4   aromatic  1.368  0.020  1.368
 PIW  C4   C5   aromatic  1.362  0.020  1.362
 PIW  C4   H4   single    0.930  0.020  1.080
 PIW  C5   H5   single    0.930  0.020  1.080
 PIW  C6   C11  aromatic  1.390  0.020  1.390
 PIW  C6   C7   aromatic  1.390  0.020  1.390
 PIW  C7   C8   aromatic  1.387  0.020  1.387
 PIW  C7   H7   single    0.930  0.020  1.080
 PIW  C8   C9   aromatic  1.389  0.020  1.389
 PIW  C8   H8   single    0.930  0.020  1.080
 PIW  C10  C9   aromatic  1.388  0.020  1.388
 PIW  C9   H9   single    0.930  0.020  1.080
 PIW  C11  C10  aromatic  1.387  0.020  1.387
 PIW  C10  H10  single    0.930  0.020  1.080
 PIW  C11  H11  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
 PIW  C6   N1   C5   126.84  3.000
 PIW  C6   N1   C2   126.41  3.000
 PIW  C5   N1   C2   106.75  3.000
 PIW  H2   C2   N3   125.99  3.000
 PIW  H2   C2   N1   122.13  3.000
 PIW  N3   C2   N1   111.86  3.000
 PIW  C4   N3   C2   105.54  3.000
 PIW  H4   C4   C5   127.63  3.000
 PIW  H4   C4   N3   122.01  3.000
 PIW  C5   C4   N3   110.36  3.000
 PIW  H5   C5   C4   132.05  3.000
 PIW  H5   C5   N1   122.43  3.000
 PIW  C4   C5   N1   105.50  3.000
 PIW  C11  C6   C7   120.34  3.000
 PIW  C7   C6   N1   119.87  3.000
 PIW  C11  C6   N1   119.79  3.000
 PIW  H7   C7   C8   119.98  3.000
 PIW  H7   C7   C6   120.41  3.000
 PIW  C8   C7   C6   119.60  3.000
 PIW  H8   C8   C9   120.19  3.000
 PIW  H8   C8   C7   119.38  3.000
 PIW  C9   C8   C7   120.42  3.000
 PIW  H9   C9   C10  120.20  3.000
 PIW  H9   C9   C8   120.17  3.000
 PIW  C10  C9   C8   119.63  3.000
 PIW  H10  C10  C11  119.34  3.000
 PIW  H10  C10  C9   120.23  3.000
 PIW  C11  C10  C9   120.42  3.000
 PIW  H11  C11  C10  120.00  3.000
 PIW  H11  C11  C6   120.41  3.000
 PIW  C10  C11  C6   119.58  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
 PIW  CONST_01  C4   N3   C2   N1    0.00  0.0  0
 PIW  CONST_02  N3   C4   C5   N1    0.00  0.0  0
 PIW  CONST_03  C10  C11  C6   N1  180.00  0.0  0
 PIW  CONST_04  C8   C7   C6   N1  180.00  0.0  0
 PIW  CONST_05  C4   C5   N1   C2    0.00  0.0  0
 PIW  CONST_08  C5   C4   N3   C2    0.00  0.0  0
 PIW  CONST_09  C5   N1   C2   N3    0.00  0.0  0
 PIW  CONST_10  C6   N1   C2   N3  180.00  0.0  0
 PIW  CONST_11  C6   N1   C5   C4  180.00  0.0  0
 PIW  CONST_14  C9   C10  C11  C6    0.00  0.0  0
 PIW  CONST_15  C9   C8   C7   C6    0.00  0.0  0
 PIW  CONST_16  C10  C11  C6   C7    0.00  0.0  0
 PIW  CONST_17  C10  C9   C8   C7    0.00  0.0  0
 PIW  CONST_18  C11  C6   C7   C8    0.00  0.0  0
 PIW  CONST_19  C11  C10  C9   C8    0.00  0.0  0
 PIW  CONST_20  H4   C4   C5   N1  180.00  0.0  0
 PIW  CONST_21  H11  C11  C6   N1    0.00  0.0  0
 PIW  CONST_22  H7   C7   C6   N1    0.00  0.0  0
 PIW  CONST_23  H5   C5   N1   C2  180.00  0.0  0
 PIW  CONST_24  H2   C2   N3   C4  180.00  0.0  0
 PIW  CONST_25  H10  C10  C11  C6  180.00  0.0  0
 PIW  CONST_26  H8   C8   C7   C6  180.00  0.0  0
 PIW  CONST_27  H9   C9   C8   C7  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
 PIW  plan-1  N1   0.020
 PIW  plan-1  C2   0.020
 PIW  plan-1  N3   0.020
 PIW  plan-1  C4   0.020
 PIW  plan-1  C5   0.020
 PIW  plan-1  C6   0.020
 PIW  plan-1  H2   0.020
 PIW  plan-1  H4   0.020
 PIW  plan-1  H5   0.020
 PIW  plan-2  N1   0.020
 PIW  plan-2  C6   0.020
 PIW  plan-2  C7   0.020
 PIW  plan-2  C8   0.020
 PIW  plan-2  C9   0.020
 PIW  plan-2  C10  0.020
 PIW  plan-2  C11  0.020
 PIW  plan-2  H7   0.020
 PIW  plan-2  H8   0.020
 PIW  plan-2  H9   0.020
 PIW  plan-2  H10  0.020
 PIW  plan-2  H11  0.020

