# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 20:50:42 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: nitrosobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Nc1ccccc1
#
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
 NBE  NBE  'nitrosobenzene           '  ligand  13  8  .  2021-08-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NBE
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
 NBE  C1  C  CR6   0   0.153   0.2402  0.0305  -0.4825
 NBE  N   N  N     0  -0.021   0.6431  0.0371  -1.8411
 NBE  O   O  O     0  -0.294  -0.2410  0.0332  -2.6557
 NBE  C2  C  CR16  0  -0.248   1.2847  0.0341   0.4362
 NBE  C3  C  CR16  0  -0.249   1.0058  0.0282   1.7943
 NBE  C4  C  CR16  0  -0.229  -0.3149  0.0190   2.2213
 NBE  C5  C  CR16  0  -0.247  -1.3602  0.0152   1.2977
 NBE  C6  C  CR16  0  -0.247  -1.0896  0.0210  -0.0566
 NBE  H2  H  HCR6  0   0.279   2.3057  0.0415   0.0756
 NBE  H3  H  HCR6  0   0.274   1.8118  0.0311   2.5148
 NBE  H4  H  HCR6  0   0.277  -0.5361  0.0147   3.2806
 NBE  H5  H  HCR6  0   0.274  -2.3854  0.0080   1.6430
 NBE  H6  H  HCR6  0   0.279  -1.8964  0.0184  -0.7768

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
 NBE  C1  N   single    1.417  0.020  1.417
 NBE  C1  C2  aromatic  1.391  0.020  1.391
 NBE  C1  C6  aromatic  1.396  0.020  1.396
 NBE  N   O   double    1.202  0.020  1.202
 NBE  C2  C3  aromatic  1.386  0.020  1.386
 NBE  C2  H2  single    0.930  0.020  1.080
 NBE  C3  C4  aromatic  1.388  0.020  1.388
 NBE  C3  H3  single    0.930  0.020  1.080
 NBE  C4  C5  aromatic  1.395  0.020  1.395
 NBE  C4  H4  single    0.930  0.020  1.080
 NBE  C5  C6  aromatic  1.381  0.020  1.381
 NBE  C5  H5  single    0.930  0.020  1.080
 NBE  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
 NBE  C6  C1  C2  120.91  3.000
 NBE  C6  C1  N   124.28  3.000
 NBE  C2  C1  N   114.81  3.000
 NBE  O   N   C1  116.14  3.000
 NBE  H2  C2  C3  121.06  3.000
 NBE  H2  C2  C1  119.21  3.000
 NBE  C3  C2  C1  119.72  3.000
 NBE  H3  C3  C4  120.28  3.000
 NBE  H3  C3  C2  120.19  3.000
 NBE  C4  C3  C2  119.53  3.000
 NBE  H4  C4  C5  119.67  3.000
 NBE  H4  C4  C3  119.71  3.000
 NBE  C5  C4  C3  120.62  3.000
 NBE  H5  C5  C6  119.92  3.000
 NBE  H5  C5  C4  119.92  3.000
 NBE  C6  C5  C4  120.16  3.000
 NBE  H6  C6  C5  120.45  3.000
 NBE  H6  C6  C1  120.49  3.000
 NBE  C5  C6  C1  119.06  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
 NBE  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 NBE  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 NBE  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 NBE  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 NBE  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 NBE  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 NBE  CONST_07  C3  C2  C1  N   180.00   0.0  0
 NBE  CONST_08  C5  C6  C1  N   180.00   0.0  0
 NBE  CONST_09  H3  C3  C2  C1  180.00   0.0  0
 NBE  CONST_10  H5  C5  C6  C1  180.00   0.0  0
 NBE  CONST_11  H6  C6  C1  C2  180.00   0.0  0
 NBE  CONST_12  H4  C4  C3  C2  180.00   0.0  0
 NBE  CONST_13  H2  C2  C3  C4  180.00   0.0  0
 NBE  Var_01    C2  C1  N   O   179.95  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
 NBE  plan-1  C1  0.020
 NBE  plan-1  N   0.020
 NBE  plan-1  C2  0.020
 NBE  plan-1  C3  0.020
 NBE  plan-1  C4  0.020
 NBE  plan-1  C5  0.020
 NBE  plan-1  C6  0.020
 NBE  plan-1  H2  0.020
 NBE  plan-1  H3  0.020
 NBE  plan-1  H4  0.020
 NBE  plan-1  H5  0.020
 NBE  plan-1  H6  0.020
 NBE  plan-2  C1  0.020
 NBE  plan-2  N   0.020
 NBE  plan-2  O   0.020

