# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:44:58 2022
#   Inital geometry file: a 37 line input string
#   Ligand name: benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccccc1
#
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
 BNZ  BNZ  'benzene                  '  ligand  12  6  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BNZ
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
 BNZ  C1  C  CR16  0  -0.253  4.5443  21.9732  1.5703
 BNZ  C2  C  CR16  0  -0.253  3.9255  23.1732  1.8980
 BNZ  C3  C  CR16  0  -0.253  4.6585  24.3538  1.9071
 BNZ  C4  C  CR16  0  -0.253  6.0108  24.3338  1.5881
 BNZ  C5  C  CR16  0  -0.253  6.6294  23.1337  1.2598
 BNZ  C6  C  CR16  0  -0.253  5.8965  21.9534  1.2508
 BNZ  H1  H  HCR6  0   0.253  3.9732  21.0535  1.5648
 BNZ  H2  H  HCR6  0   0.253  2.8719  23.1891  2.1463
 BNZ  H3  H  HCR6  0   0.253  4.1755  25.2884  2.1626
 BNZ  H4  H  HCR6  0   0.253  6.5829  25.2529  1.5945
 BNZ  H5  H  HCR6  0   0.253  7.6828  23.1185  1.0104
 BNZ  H6  H  HCR6  0   0.253  6.3786  21.0185  0.9943

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
 BNZ  C1  C2  aromatic  1.389  0.020  1.389
 BNZ  C1  C6  aromatic  1.390  0.020  1.390
 BNZ  C1  H1  single    0.930  0.020  1.080
 BNZ  C2  C3  aromatic  1.390  0.020  1.390
 BNZ  C2  H2  single    0.930  0.020  1.080
 BNZ  C3  C4  aromatic  1.390  0.020  1.390
 BNZ  C3  H3  single    0.930  0.020  1.080
 BNZ  C4  C5  aromatic  1.390  0.020  1.390
 BNZ  C4  H4  single    0.930  0.020  1.080
 BNZ  C5  C6  aromatic  1.389  0.020  1.389
 BNZ  C5  H5  single    0.930  0.020  1.080
 BNZ  C6  H6  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
 BNZ  H1  C1  C6  120.01  3.000
 BNZ  H1  C1  C2  120.00  3.000
 BNZ  C6  C1  C2  119.99  3.000
 BNZ  H2  C2  C3  119.96  3.000
 BNZ  H2  C2  C1  120.01  3.000
 BNZ  C3  C2  C1  120.03  3.000
 BNZ  H3  C3  C4  120.05  3.000
 BNZ  H3  C3  C2  119.98  3.000
 BNZ  C4  C3  C2  119.97  3.000
 BNZ  H4  C4  C5  119.96  3.000
 BNZ  H4  C4  C3  120.04  3.000
 BNZ  C5  C4  C3  120.00  3.000
 BNZ  H5  C5  C6  119.99  3.000
 BNZ  H5  C5  C4  119.98  3.000
 BNZ  C6  C5  C4  120.03  3.000
 BNZ  H6  C6  C5  120.01  3.000
 BNZ  H6  C6  C1  120.00  3.000
 BNZ  C5  C6  C1  119.98  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
 BNZ  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 BNZ  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 BNZ  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 BNZ  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 BNZ  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 BNZ  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 BNZ  CONST_07  H3  C3  C2  C1  180.00  0.0  0
 BNZ  CONST_08  H5  C5  C6  C1  180.00  0.0  0
 BNZ  CONST_09  H6  C6  C1  C2  180.00  0.0  0
 BNZ  CONST_10  H4  C4  C3  C2  180.00  0.0  0
 BNZ  CONST_11  H1  C1  C2  C3  180.00  0.0  0
 BNZ  CONST_12  H2  C2  C3  C4  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
 BNZ  plan-1  C1  0.020
 BNZ  plan-1  C2  0.020
 BNZ  plan-1  C3  0.020
 BNZ  plan-1  C4  0.020
 BNZ  plan-1  C5  0.020
 BNZ  plan-1  C6  0.020
 BNZ  plan-1  H1  0.020
 BNZ  plan-1  H2  0.020
 BNZ  plan-1  H3  0.020
 BNZ  plan-1  H4  0.020
 BNZ  plan-1  H5  0.020
 BNZ  plan-1  H6  0.020

