# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:03:01 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: 1-benzyl-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(n1ccnc1)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
 1BN  1BN  '1-benzyl-1H-imidazole    '  ligand  22  12  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1BN
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
 1BN  C1   C  CR15  0  -0.099  -1.9374   0.9499   0.3605
 1BN  C2   C  CR15  0  -0.217  -3.0136   0.4142   1.0081
 1BN  N1   N  NR5   0  -0.389  -1.5218  -0.0133  -0.5147
 1BN  C3   C  CR15  0   0.096  -2.3438  -1.0721  -0.3561
 1BN  N2   N  N     0  -0.457  -3.2592  -0.8502   0.5522
 1BN  C4   C  CH2   0  -0.410  -0.3742   0.0655  -1.3985
 1BN  C5   C  CR6   0   0.127   0.9225   0.0840  -0.6326
 1BN  C6   C  CR16  0  -0.284   1.3499  -1.0534   0.0487
 1BN  C7   C  CR16  0  -0.301   1.6965   1.2369  -0.5776
 1BN  C8   C  CR16  0  -0.241   2.5316  -1.0364   0.7734
 1BN  C9   C  CR16  0  -0.241   2.8824   1.2568   0.1475
 1BN  C10  C  CR16  0  -0.264   3.3014   0.1207   0.8243
 1BN  H1   H  HCR5  0   0.289  -1.4477   1.9062   0.4420
 1BN  H2   H  HCR5  0   0.251  -3.6216   0.8753   1.7714
 1BN  H3   H  HCR5  0   0.281  -2.2299  -1.9759  -0.9365
 1BN  H41  H  HCH2  0   0.288  -0.4193  -0.7961  -2.0648
 1BN  H42  H  HCH2  0   0.286  -0.4651   0.9571  -2.0194
 1BN  H6   H  HCR6  0   0.253   0.7562  -1.9598   0.0127
 1BN  H7   H  HCR6  0   0.256   1.3722   2.1276  -1.1034
 1BN  H8   H  HCR6  0   0.258   2.8548  -1.9262   1.2980
 1BN  H9   H  HCR6  0   0.258   3.4760   2.1610   0.1851
 1BN  H10  H  HCR6  0   0.259   4.2242   0.1341   1.3898

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
 1BN  C1   C2   aromatic  1.366  0.020  1.366
 1BN  C1   N1   aromatic  1.366  0.020  1.366
 1BN  C1   H1   single    0.930  0.020  1.080
 1BN  C2   N2   aromatic  1.366  0.020  1.366
 1BN  C2   H2   single    0.930  0.020  1.080
 1BN  N1   C3   aromatic  1.350  0.020  1.350
 1BN  N1   C4   single    1.451  0.020  1.451
 1BN  C3   N2   aromatic  1.309  0.020  1.309
 1BN  C3   H3   single    0.930  0.020  1.080
 1BN  C4   C5   single    1.506  0.020  1.506
 1BN  C4   H41  single    0.970  0.020  1.090
 1BN  C4   H42  single    0.970  0.020  1.090
 1BN  C5   C6   aromatic  1.393  0.020  1.393
 1BN  C5   C7   aromatic  1.390  0.020  1.390
 1BN  C6   C8   aromatic  1.386  0.020  1.386
 1BN  C6   H6   single    0.930  0.020  1.080
 1BN  C7   C9   aromatic  1.390  0.020  1.390
 1BN  C7   H7   single    0.930  0.020  1.080
 1BN  C8   C10  aromatic  1.391  0.020  1.391
 1BN  C8   H8   single    0.930  0.020  1.080
 1BN  C9   C10  aromatic  1.387  0.020  1.387
 1BN  C9   H9   single    0.930  0.020  1.080
 1BN  C10  H10  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
 1BN  H1   C1   N1   122.41  3.000
 1BN  H1   C1   C2   132.11  3.000
 1BN  N1   C1   C2   105.49  3.000
 1BN  H2   C2   N2   122.01  3.000
 1BN  H2   C2   C1   127.72  3.000
 1BN  N2   C2   C1   110.27  3.000
 1BN  C4   N1   C3   126.58  3.000
 1BN  C4   N1   C1   126.35  3.000
 1BN  C3   N1   C1   107.01  3.000
 1BN  H3   C3   N2   126.06  3.000
 1BN  H3   C3   N1   121.94  3.000
 1BN  N2   C3   N1   112.00  3.000
 1BN  C3   N2   C2   105.24  3.000
 1BN  H42  C4   H41  107.15  3.000
 1BN  H42  C4   C5   110.57  3.000
 1BN  H41  C4   C5   110.87  3.000
 1BN  H42  C4   N1   108.99  3.000
 1BN  H41  C4   N1   107.26  3.000
 1BN  C5   C4   N1   111.83  3.000
 1BN  C7   C5   C6   119.15  3.000
 1BN  C7   C5   C4   120.65  3.000
 1BN  C6   C5   C4   120.19  3.000
 1BN  H6   C6   C8   119.63  3.000
 1BN  H6   C6   C5   119.89  3.000
 1BN  C8   C6   C5   120.48  3.000
 1BN  H7   C7   C9   119.77  3.000
 1BN  H7   C7   C5   119.73  3.000
 1BN  C9   C7   C5   120.51  3.000
 1BN  H8   C8   C10  120.07  3.000
 1BN  H8   C8   C6   119.86  3.000
 1BN  C10  C8   C6   120.08  3.000
 1BN  H9   C9   C10  120.11  3.000
 1BN  H9   C9   C7   119.86  3.000
 1BN  C10  C9   C7   120.03  3.000
 1BN  H10  C10  C9   120.15  3.000
 1BN  H10  C10  C8   120.09  3.000
 1BN  C9   C10  C8   119.76  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
 1BN  CONST_01  C3   N2   C2  C1    0.00   0.0  0
 1BN  CONST_02  N2   C3   N1  C1    0.00   0.0  0
 1BN  CONST_03  C3   N1   C1  C2    0.00   0.0  0
 1BN  CONST_04  N1   C3   N2  C2    0.00   0.0  0
 1BN  CONST_05  N2   C2   C1  N1    0.00   0.0  0
 1BN  CONST_06  C10  C8   C6  C5    0.00   0.0  0
 1BN  CONST_07  C10  C9   C7  C5    0.00   0.0  0
 1BN  CONST_08  C9   C7   C5  C6    0.00   0.0  0
 1BN  CONST_09  C9   C10  C8  C6    0.00   0.0  0
 1BN  CONST_10  C8   C6   C5  C7    0.00   0.0  0
 1BN  CONST_11  C8   C10  C9  C7    0.00   0.0  0
 1BN  CONST_12  C4   N1   C1  C2  180.00   0.0  0
 1BN  CONST_13  C4   N1   C3  N2  180.00   0.0  0
 1BN  CONST_14  C8   C6   C5  C4  180.00   0.0  0
 1BN  CONST_15  C9   C7   C5  C4  180.00   0.0  0
 1BN  CONST_16  H3   C3   N1  C1  180.00   0.0  0
 1BN  CONST_17  H2   C2   C1  N1  180.00   0.0  0
 1BN  CONST_18  H1   C1   N1  C3  180.00   0.0  0
 1BN  CONST_19  H8   C8   C6  C5  180.00   0.0  0
 1BN  CONST_20  H9   C9   C7  C5  180.00   0.0  0
 1BN  CONST_21  H7   C7   C5  C6  180.00   0.0  0
 1BN  CONST_22  H10  C10  C8  C6  180.00   0.0  0
 1BN  CONST_23  H6   C6   C5  C7  180.00   0.0  0
 1BN  Var_01    C5   C4   N1  C1   66.94  30.0  2
 1BN  Var_02    C6   C5   C4  N1   69.07  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
 1BN  plan-1  C1   0.020
 1BN  plan-1  C2   0.020
 1BN  plan-1  N1   0.020
 1BN  plan-1  C3   0.020
 1BN  plan-1  N2   0.020
 1BN  plan-1  C4   0.020
 1BN  plan-1  H1   0.020
 1BN  plan-1  H2   0.020
 1BN  plan-1  H3   0.020
 1BN  plan-2  C4   0.020
 1BN  plan-2  C5   0.020
 1BN  plan-2  C6   0.020
 1BN  plan-2  C7   0.020
 1BN  plan-2  C8   0.020
 1BN  plan-2  C9   0.020
 1BN  plan-2  C10  0.020
 1BN  plan-2  H6   0.020
 1BN  plan-2  H7   0.020
 1BN  plan-2  H8   0.020
 1BN  plan-2  H9   0.020
 1BN  plan-2  H10  0.020

