# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:11:59 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: N-(4-nitrophenyl)methanimine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=Nc1ccc(cc1)[N](=O)=O
#
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
 QCV  QCV  N-(4-nitrophenyl)methanimine  ligand  17  11  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QCV
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
 QCV  C1  C  C2     0  -0.276   3.9120  -0.4702   0.5111
 QCV  C2  C  CR6    0   0.259   1.7970   0.1383  -0.1453
 QCV  C3  C  CR16   0  -0.288   1.1509  -1.0987  -0.1960
 QCV  O1  O  O      0  -0.383  -3.0265   0.9601   0.1612
 QCV  O2  O  O     -1  -0.383  -2.9292  -1.1620  -0.0336
 QCV  C4  C  CR16   0  -0.260  -0.2282  -1.1718  -0.1416
 QCV  C5  C  CR6    0   0.242  -0.9624   0.0005  -0.0299
 QCV  C6  C  CR16   0  -0.260  -0.3400   1.2431   0.0117
 QCV  C7  C  CR16   0  -0.292   1.0362   1.3064  -0.0607
 QCV  N1  N  N      0  -0.353   3.1829   0.2555  -0.2229
 QCV  N2  N  N      1   0.329  -2.4088  -0.0723   0.0364
 QCV  H1  H  H      0   0.241   3.5228  -1.1692   1.2536
 QCV  H2  H  H      0   0.258   4.9902  -0.3972   0.4167
 QCV  H3  H  HCR6   0   0.288   1.7284  -2.0079  -0.3015
 QCV  H4  H  HCR6   0   0.301  -0.7138  -2.1359  -0.1854
 QCV  H6  H  HCR6   0   0.299  -0.9151   2.1539   0.0931
 QCV  H7  H  HCR6   0   0.279   1.5342   2.2665  -0.0442

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
 QCV  O2  N2  single    1.210  0.020  1.210
 QCV  N2  O1  double    1.210  0.020  1.210
 QCV  N2  C5  single    1.450  0.020  1.450
 QCV  C4  C5  aromatic  1.388  0.020  1.388
 QCV  C4  C3  aromatic  1.382  0.020  1.382
 QCV  C5  C6  aromatic  1.390  0.020  1.390
 QCV  C3  C2  aromatic  1.396  0.020  1.396
 QCV  C6  C7  aromatic  1.380  0.020  1.380
 QCV  C2  C7  aromatic  1.397  0.020  1.397
 QCV  C2  N1  single    1.393  0.020  1.393
 QCV  N1  C1  double    1.264  0.020  1.264
 QCV  C1  H1  single    0.930  0.020  1.080
 QCV  C1  H2  single    0.930  0.020  1.080
 QCV  C3  H3  single    0.930  0.020  1.080
 QCV  C4  H4  single    0.930  0.020  1.080
 QCV  C6  H6  single    0.930  0.020  1.080
 QCV  C7  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
 QCV  H2  C1  H1  117.17  3.000
 QCV  H2  C1  N1  118.97  3.000
 QCV  H1  C1  N1  123.86  3.000
 QCV  N1  C2  C7  118.36  3.000
 QCV  N1  C2  C3  122.19  3.000
 QCV  C7  C2  C3  119.41  3.000
 QCV  H3  C3  C4  119.46  3.000
 QCV  H3  C3  C2  120.06  3.000
 QCV  C4  C3  C2  120.46  3.000
 QCV  H4  C4  C5  121.29  3.000
 QCV  H4  C4  C3  119.61  3.000
 QCV  C5  C4  C3  119.11  3.000
 QCV  N2  C5  C6  119.34  3.000
 QCV  C6  C5  C4  121.37  3.000
 QCV  N2  C5  C4  119.28  3.000
 QCV  H6  C6  C7  119.75  3.000
 QCV  H6  C6  C5  121.17  3.000
 QCV  C7  C6  C5  119.08  3.000
 QCV  H7  C7  C6  119.95  3.000
 QCV  H7  C7  C2  119.50  3.000
 QCV  C6  C7  C2  120.54  3.000
 QCV  C2  N1  C1  119.56  3.000
 QCV  C5  N2  O2  118.15  3.000
 QCV  C5  N2  O1  118.13  3.000
 QCV  O2  N2  O1  123.72  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
 QCV  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 QCV  CONST_02  C5  C6  C7  C2    0.00   0.0  0
 QCV  CONST_03  C6  C5  C4  C3    0.00   0.0  0
 QCV  CONST_04  C6  C7  C2  C3    0.00   0.0  0
 QCV  CONST_05  C7  C6  C5  C4    0.00   0.0  0
 QCV  CONST_06  C7  C2  C3  C4    0.00   0.0  0
 QCV  CONST_07  N2  C5  C4  C3  180.00   0.0  0
 QCV  CONST_08  N1  C2  C3  C4  180.00   0.0  0
 QCV  CONST_09  N1  C2  C7  C6  180.00   0.0  0
 QCV  CONST_10  N2  C5  C6  C7  180.00   0.0  0
 QCV  CONST_11  H4  C4  C3  C2  180.00   0.0  0
 QCV  CONST_12  H6  C6  C7  C2  180.00   0.0  0
 QCV  CONST_13  H7  C7  C2  C3  180.00   0.0  0
 QCV  CONST_14  H3  C3  C4  C5  180.00   0.0  0
 QCV  CONST_15  C4  C5  N2  O1  180.00   0.0  0
 QCV  CONST_16  C6  C5  N2  O1    0.00   0.0  0
 QCV  CONST_17  C4  C5  N2  O2    0.00   0.0  0
 QCV  CONST_18  C6  C5  N2  O2  180.00   0.0  0
 QCV  Var_01    C3  C2  N1  C1  -48.94  30.0  2
 QCV  Var_02    H1  C1  N1  C2   -2.94   0.0  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
 QCV  plan-1  C2  0.020
 QCV  plan-1  C3  0.020
 QCV  plan-1  C4  0.020
 QCV  plan-1  C5  0.020
 QCV  plan-1  C6  0.020
 QCV  plan-1  C7  0.020
 QCV  plan-1  N1  0.020
 QCV  plan-1  N2  0.020
 QCV  plan-1  H3  0.020
 QCV  plan-1  H4  0.020
 QCV  plan-1  H6  0.020
 QCV  plan-1  H7  0.020
 QCV  plan-2  O1  0.020
 QCV  plan-2  O2  0.020
 QCV  plan-2  C5  0.020
 QCV  plan-2  N2  0.020
 QCV  plan-3  C1  0.020
 QCV  plan-3  C2  0.020
 QCV  plan-3  N1  0.020
 QCV  plan-3  H1  0.020
 QCV  plan-3  H2  0.020

