# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 18:51:57 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: [(E)-2-nitroethenyl]benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)/C=C/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
 NS8  NS8  '[(E)-2-nitroethenyl]benzene'  ligand  18  11  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NS8
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
 NS8  OAA  O  O     -1  -0.403  -3.1812  -1.2087   0.0254
 NS8  NAK  N  N      1   0.404  -2.9090  -0.0278   0.0301
 NS8  OAB  O  O      0  -0.402  -3.7418   0.8550   0.0312
 NS8  CAD  C  C1     0  -0.107  -1.5384   0.3906   0.0347
 NS8  CAC  C  C1     0  -0.266  -0.5452  -0.5011   0.0244
 NS8  CAJ  C  CR6    0   0.136   0.8729  -0.1801   0.0240
 NS8  CAH  C  CR16   0  -0.290   1.7869  -1.2372   0.0058
 NS8  CAF  C  CR16   0  -0.240   3.1513  -0.9926   0.0041
 NS8  CAE  C  CR16   0  -0.250   3.6198   0.3134   0.0210
 NS8  CAG  C  CR16   0  -0.231   2.7194   1.3749   0.0400
 NS8  CAI  C  CR16   0  -0.305   1.3582   1.1328   0.0415
 NS8  H1   H  H      0   0.311  -1.4252   1.4637   0.0402
 NS8  H2   H  H      0   0.303  -0.7919  -1.5570   0.0159
 NS8  H3   H  HCR6   0   0.269   1.4237  -2.2576  -0.0073
 NS8  H4   H  HCR6   0   0.268   3.8483  -1.8195  -0.0104
 NS8  H5   H  HCR6   0   0.270   4.6844   0.5063   0.0197
 NS8  H6   H  HCR6   0   0.269   3.0830   2.3939   0.0533
 NS8  H7   H  HCR6   0   0.265   0.6743   1.9713   0.0566

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
 NS8  CAI  CAG  aromatic  1.383  0.020  1.383
 NS8  CAI  CAJ  aromatic  1.400  0.020  1.400
 NS8  OAA  NAK  single    1.212  0.020  1.212
 NS8  CAG  CAE  aromatic  1.392  0.020  1.392
 NS8  CAC  CAJ  single    1.454  0.020  1.454
 NS8  CAC  CAD  double    1.335  0.020  1.335
 NS8  CAJ  CAH  aromatic  1.398  0.020  1.398
 NS8  NAK  CAD  single    1.433  0.020  1.433
 NS8  NAK  OAB  double    1.214  0.020  1.214
 NS8  CAE  CAF  aromatic  1.388  0.020  1.388
 NS8  CAH  CAF  aromatic  1.386  0.020  1.386
 NS8  CAD  H1   single    0.930  0.020  1.080
 NS8  CAC  H2   single    0.930  0.020  1.080
 NS8  CAH  H3   single    0.930  0.020  1.080
 NS8  CAF  H4   single    0.930  0.020  1.080
 NS8  CAE  H5   single    0.930  0.020  1.080
 NS8  CAG  H6   single    0.930  0.020  1.080
 NS8  CAI  H7   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
 NS8  CAD  NAK  OAB  116.35  3.000
 NS8  OAB  NAK  OAA  123.69  3.000
 NS8  CAD  NAK  OAA  119.96  3.000
 NS8  H1   CAD  CAC  125.90  3.000
 NS8  H1   CAD  NAK  113.00  3.000
 NS8  CAC  CAD  NAK  121.10  3.000
 NS8  H2   CAC  CAJ  115.89  3.000
 NS8  H2   CAC  CAD  118.77  3.000
 NS8  CAJ  CAC  CAD  125.33  3.000
 NS8  CAI  CAJ  CAH  118.87  3.000
 NS8  CAH  CAJ  CAC  118.09  3.000
 NS8  CAI  CAJ  CAC  123.03  3.000
 NS8  H3   CAH  CAF  119.76  3.000
 NS8  H3   CAH  CAJ  119.56  3.000
 NS8  CAF  CAH  CAJ  120.68  3.000
 NS8  H4   CAF  CAE  120.14  3.000
 NS8  H4   CAF  CAH  119.96  3.000
 NS8  CAE  CAF  CAH  119.90  3.000
 NS8  H5   CAE  CAG  120.03  3.000
 NS8  H5   CAE  CAF  120.00  3.000
 NS8  CAG  CAE  CAF  119.96  3.000
 NS8  H6   CAG  CAI  119.73  3.000
 NS8  H6   CAG  CAE  120.06  3.000
 NS8  CAI  CAG  CAE  120.22  3.000
 NS8  H7   CAI  CAG  119.11  3.000
 NS8  H7   CAI  CAJ  120.52  3.000
 NS8  CAG  CAI  CAJ  120.37  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
 NS8  CONST_01  CAE  CAG  CAI  CAJ    0.00   0.0  0
 NS8  CONST_02  CAE  CAF  CAH  CAJ    0.00   0.0  0
 NS8  CONST_03  CAG  CAI  CAJ  CAH    0.00   0.0  0
 NS8  CONST_04  CAG  CAE  CAF  CAH    0.00   0.0  0
 NS8  CONST_05  CAI  CAG  CAE  CAF    0.00   0.0  0
 NS8  CONST_06  CAI  CAJ  CAH  CAF    0.00   0.0  0
 NS8  CONST_07  CAG  CAI  CAJ  CAC  180.00   0.0  0
 NS8  CONST_08  CAF  CAH  CAJ  CAC  180.00   0.0  0
 NS8  CONST_09  H6   CAG  CAI  CAJ  180.00   0.0  0
 NS8  CONST_10  H4   CAF  CAH  CAJ  180.00   0.0  0
 NS8  CONST_11  H7   CAI  CAJ  CAH  180.00   0.0  0
 NS8  CONST_12  H5   CAE  CAF  CAH  180.00   0.0  0
 NS8  CONST_13  H3   CAH  CAF  CAE  180.00   0.0  0
 NS8  Var_01    CAI  CAJ  CAC  CAD    0.33  30.0  2
 NS8  Var_02    CAJ  CAC  CAD  NAK  179.82   0.0  2
 NS8  Var_03    CAC  CAD  NAK  OAA    0.48  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
 NS8  plan-1  CAC  0.020
 NS8  plan-1  CAJ  0.020
 NS8  plan-1  CAH  0.020
 NS8  plan-1  CAF  0.020
 NS8  plan-1  CAE  0.020
 NS8  plan-1  CAG  0.020
 NS8  plan-1  CAI  0.020
 NS8  plan-1  H3   0.020
 NS8  plan-1  H4   0.020
 NS8  plan-1  H5   0.020
 NS8  plan-1  H6   0.020
 NS8  plan-1  H7   0.020
 NS8  plan-2  NAK  0.020
 NS8  plan-2  CAD  0.020
 NS8  plan-2  CAC  0.020
 NS8  plan-2  CAJ  0.020
 NS8  plan-2  H1   0.020
 NS8  plan-2  H2   0.020
 NS8  plan-3  OAA  0.020
 NS8  plan-3  NAK  0.020
 NS8  plan-3  OAB  0.020
 NS8  plan-3  CAD  0.020

