# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 00:45:52 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (4E)-4-hydrazinylidene-1,4-dihydroquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N\N=C1/C=CNc2ccccc12
#
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
 7VS  7VS  (4E)-4-hydrazinylidene-1,4-dihydroquinoline  ligand  21  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7VS
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
 7VS  N01  N  NH2   0  -0.664   3.3621   1.1402  -0.2442
 7VS  N02  N  N     0  -0.324   1.9904   1.2775  -0.1503
 7VS  C03  C  CR6   0   0.258   1.2827   0.2054  -0.1327
 7VS  C04  C  CR16  0  -0.483   1.7826  -1.1559  -0.1757
 7VS  C05  C  CR16  0   0.013   0.9352  -2.2046  -0.1157
 7VS  N06  N  NR16  0  -0.720  -0.4057  -2.0549  -0.0146
 7VS  C07  C  CR66  0   0.355  -0.9907  -0.8094   0.0011
 7VS  C08  C  CR16  0  -0.322  -2.3827  -0.6948   0.0769
 7VS  C09  C  CR16  0  -0.262  -2.9742   0.5509   0.0864
 7VS  C10  C  CR16  0  -0.255  -2.1869   1.7008   0.0218
 7VS  C11  C  CR16  0  -0.308  -0.8129   1.5856  -0.0502
 7VS  C12  C  CR66  0  -0.022  -0.1837   0.3369  -0.0631
 7VS  H1   H  HNH2  0   0.366   3.7756   2.0201   0.0277
 7VS  H2   H  HNH2  0   0.354   3.7347   0.4291   0.3785
 7VS  H4   H  HCR6  0   0.262   2.8368  -1.3634  -0.2814
 7VS  H5   H  HCR6  0   0.300   1.2849  -3.2266  -0.1522
 7VS  H6   H  HCR6  0   0.270  -2.9900  -1.5904   0.1270
 7VS  H7   H  HCR6  0   0.261  -4.0518   0.6302   0.1443
 7VS  H8   H  HCR6  0   0.254  -2.6492   2.6789   0.0306
 7VS  H9   H  HCR6  0   0.253  -0.1953   2.4725  -0.0961
 7VS  H3   H  HNR6  0   0.416  -0.9915  -2.8721   0.0371

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
 7VS  N01  N02  single    1.382  0.020  1.382
 7VS  N02  C03  double    1.285  0.020  1.285
 7VS  C11  C10  aromatic  1.381  0.020  1.381
 7VS  C11  C12  aromatic  1.398  0.020  1.398
 7VS  C03  C12  single    1.474  0.020  1.474
 7VS  C03  C04  single    1.451  0.020  1.451
 7VS  C10  C09  aromatic  1.395  0.020  1.395
 7VS  C12  C07  aromatic  1.403  0.020  1.403
 7VS  C04  C05  double    1.350  0.020  1.350
 7VS  C09  C08  aromatic  1.379  0.020  1.379
 7VS  C07  C08  aromatic  1.399  0.020  1.399
 7VS  C07  N06  single    1.376  0.020  1.376
 7VS  C05  N06  single    1.353  0.020  1.353
 7VS  N01  H1   single    0.890  0.020  1.040
 7VS  N01  H2   single    0.890  0.020  1.040
 7VS  C04  H4   single    0.930  0.020  1.080
 7VS  C05  H5   single    0.930  0.020  1.080
 7VS  C08  H6   single    0.930  0.020  1.080
 7VS  C09  H7   single    0.930  0.020  1.080
 7VS  C10  H8   single    0.930  0.020  1.080
 7VS  C11  H9   single    0.930  0.020  1.080
 7VS  N06  H3   single    0.860  0.020  1.020

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
 7VS  H2   N01  H1   107.14  3.000
 7VS  H2   N01  N02  113.08  3.000
 7VS  H1   N01  N02  107.57  3.000
 7VS  C03  N02  N01  117.70  3.000
 7VS  C12  C03  C04  115.34  3.000
 7VS  C04  C03  N02  126.36  3.000
 7VS  C12  C03  N02  118.31  3.000
 7VS  H4   C04  C05  117.91  3.000
 7VS  H4   C04  C03  121.31  3.000
 7VS  C05  C04  C03  120.76  3.000
 7VS  H5   C05  N06  115.33  3.000
 7VS  H5   C05  C04  122.01  3.000
 7VS  N06  C05  C04  122.66  3.000
 7VS  H3   N06  C07  119.13  3.000
 7VS  H3   N06  C05  119.38  3.000
 7VS  C07  N06  C05  121.49  3.000
 7VS  C12  C07  C08  120.52  3.000
 7VS  C08  C07  N06  119.86  3.000
 7VS  C12  C07  N06  119.63  3.000
 7VS  H6   C08  C09  120.40  3.000
 7VS  H6   C08  C07  119.52  3.000
 7VS  C09  C08  C07  120.09  3.000
 7VS  H7   C09  C10  120.27  3.000
 7VS  H7   C09  C08  119.59  3.000
 7VS  C10  C09  C08  120.14  3.000
 7VS  H8   C10  C11  120.07  3.000
 7VS  H8   C10  C09  120.24  3.000
 7VS  C11  C10  C09  119.69  3.000
 7VS  H9   C11  C12  118.35  3.000
 7VS  H9   C11  C10  120.13  3.000
 7VS  C12  C11  C10  121.52  3.000
 7VS  C11  C12  C07  118.05  3.000
 7VS  C07  C12  C03  120.09  3.000
 7VS  C11  C12  C03  121.86  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
 7VS  CONST_01  C10  C11  C12  C07     0.00   0.0  0
 7VS  CONST_02  C10  C09  C08  C07     0.00   0.0  0
 7VS  CONST_03  C11  C10  C09  C08     0.00   0.0  0
 7VS  CONST_04  C11  C12  C07  C08     0.00   0.0  0
 7VS  CONST_05  C12  C11  C10  C09     0.00   0.0  0
 7VS  CONST_06  C12  C07  C08  C09     0.00   0.0  0
 7VS  CONST_07  H9   C11  C12  C03     0.00   0.0  0
 7VS  CONST_08  H6   C08  C07  N06     0.00   0.0  0
 7VS  CONST_09  H7   C09  C08  C07   180.00   0.0  0
 7VS  CONST_10  H8   C10  C09  C08   180.00   0.0  0
 7VS  Var_01    C12  C03  N02  N01  -178.66  30.0  2
 7VS  Var_02    H1   N01  N02  C03  -163.42  30.0  3

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
 7VS  plan-1  N02  0.020
 7VS  plan-1  C03  0.020
 7VS  plan-1  C04  0.020
 7VS  plan-1  C05  0.020
 7VS  plan-1  N06  0.020
 7VS  plan-1  C07  0.020
 7VS  plan-1  C08  0.020
 7VS  plan-1  C09  0.020
 7VS  plan-1  C10  0.020
 7VS  plan-1  C11  0.020
 7VS  plan-1  C12  0.020
 7VS  plan-1  H4   0.020
 7VS  plan-1  H5   0.020
 7VS  plan-1  H6   0.020
 7VS  plan-1  H7   0.020
 7VS  plan-1  H8   0.020
 7VS  plan-1  H9   0.020
 7VS  plan-1  H3   0.020

