# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:18:05 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 5-nitrofuran-2-carbaldehyde semicarbazone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)N\N=C\c1oc(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
 NFZ  NFZ  '5-nitrofuran-2-carbaldehyde semicarbazone'  ligand  20  14  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NFZ
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
 NFZ  O4    O  O      0  -0.519   5.1230   0.3375  -0.0235
 NFZ  C6    C  C      0   0.677   3.9168   0.5266  -0.0085
 NFZ  N4    N  NH2    0  -0.824   3.3225   1.7273   0.0183
 NFZ  N3    N  NH1    0  -0.506   3.0584  -0.5610  -0.0073
 NFZ  N2    N  N      0  -0.177   1.7452  -0.3966   0.0002
 NFZ  C5    C  C1     0  -0.135   0.9880  -1.4225   0.0074
 NFZ  C3    C  CR5    0   0.380  -0.4408  -1.2639   0.0112
 NFZ  C4    C  CR15   0  -0.353  -1.4358  -2.2054   0.0174
 NFZ  C2    C  CR15   0  -0.264  -2.6555  -1.4975   0.0155
 NFZ  O3    O  O      0  -0.400  -0.9680  -0.0291   0.0049
 NFZ  C1    C  CR5    0   0.462  -2.2965  -0.1858   0.0077
 NFZ  N1    N  N      1   0.324  -3.0854   0.9810   0.0011
 NFZ  O1    O  O      0  -0.392  -2.5231   2.0534  -0.0033
 NFZ  O2    O  O     -1  -0.395  -4.2883   0.8243   0.0005
 NFZ  HN41  H  HNH2   0   0.411   3.8908   2.5538  -0.0414
 NFZ  HN42  H  HNH2   0   0.413   2.3226   1.8264  -0.0177
 NFZ  HN3   H  HNH1   0   0.409   3.4758  -1.4862  -0.0065
 NFZ  H5    H  H      0   0.281   1.3569  -2.4473   0.0092
 NFZ  H4    H  HCR5   0   0.293  -1.3005  -3.2744   0.0220
 NFZ  H2    H  HCR5   0   0.313  -3.6534  -1.9029   0.0197

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
 NFZ  O4  C6    double    1.221  0.020  1.221
 NFZ  C6  N4    single    1.340  0.020  1.340
 NFZ  C6  N3    single    1.386  0.020  1.386
 NFZ  N4  HN41  single    0.860  0.020  1.020
 NFZ  N4  HN42  single    0.860  0.020  1.020
 NFZ  N3  N2    single    1.323  0.020  1.323
 NFZ  N3  HN3   single    0.860  0.020  1.020
 NFZ  N2  C5    double    1.275  0.020  1.275
 NFZ  C5  C3    single    1.438  0.020  1.438
 NFZ  C5  H5    single    0.930  0.020  1.080
 NFZ  C3  C4    aromatic  1.370  0.020  1.370
 NFZ  C3  O3    aromatic  1.343  0.020  1.343
 NFZ  C4  C2    aromatic  1.410  0.020  1.410
 NFZ  C4  H4    single    0.930  0.020  1.080
 NFZ  C2  C1    aromatic  1.360  0.020  1.360
 NFZ  C2  H2    single    0.930  0.020  1.080
 NFZ  O3  C1    aromatic  1.338  0.020  1.338
 NFZ  C1  N1    single    1.409  0.020  1.409
 NFZ  N1  O1    double    1.211  0.020  1.211
 NFZ  N1  O2    single    1.213  0.020  1.213

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
 NFZ  N3    C6  N4    115.38  3.000
 NFZ  N3    C6  O4    119.37  3.000
 NFZ  N4    C6  O4    125.25  3.000
 NFZ  HN42  N4  HN41  118.64  3.000
 NFZ  HN42  N4  C6    121.91  3.000
 NFZ  HN41  N4  C6    119.01  3.000
 NFZ  HN3   N3  N2    121.42  3.000
 NFZ  HN3   N3  C6    117.44  3.000
 NFZ  N2    N3  C6    121.14  3.000
 NFZ  C5    N2  N3    119.30  3.000
 NFZ  H5    C5  C3    116.13  3.000
 NFZ  H5    C5  N2    123.77  3.000
 NFZ  C3    C5  N2    120.10  3.000
 NFZ  O3    C3  C4    110.30  3.000
 NFZ  O3    C3  C5    119.45  3.000
 NFZ  C4    C3  C5    130.25  3.000
 NFZ  H4    C4  C2    127.34  3.000
 NFZ  H4    C4  C3    126.20  3.000
 NFZ  C2    C4  C3    106.45  3.000
 NFZ  H2    C2  C1    127.42  3.000
 NFZ  H2    C2  C4    127.76  3.000
 NFZ  C1    C2  C4    104.82  3.000
 NFZ  C1    O3  C3    106.39  3.000
 NFZ  N1    C1  O3    117.33  3.000
 NFZ  N1    C1  C2    130.63  3.000
 NFZ  O3    C1  C2    112.04  3.000
 NFZ  O2    N1  O1    125.09  3.000
 NFZ  O2    N1  C1    116.64  3.000
 NFZ  O1    N1  C1    118.27  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
 NFZ  CONST_01  C1    C2  C4  C3     0.00   0.0  0
 NFZ  CONST_02  C2    C1  O3  C3     0.00   0.0  0
 NFZ  CONST_03  C1    O3  C3  C4     0.00   0.0  0
 NFZ  CONST_04  O3    C1  C2  C4     0.00   0.0  0
 NFZ  CONST_05  O3    C3  C4  C2     0.00   0.0  0
 NFZ  CONST_06  C2    C4  C3  C5   180.00   0.0  0
 NFZ  CONST_07  C1    O3  C3  C5   180.00   0.0  0
 NFZ  CONST_08  N1    C1  O3  C3   180.00   0.0  0
 NFZ  CONST_09  N1    C1  C2  C4   180.00   0.0  0
 NFZ  CONST_10  H2    C2  C4  C3   180.00   0.0  0
 NFZ  CONST_11  H4    C4  C3  O3   180.00   0.0  0
 NFZ  CONST_12  O1    N1  C1  C2   180.00   0.0  0
 NFZ  CONST_13  O2    N1  C1  C2     0.00   0.0  0
 NFZ  CONST_14  O1    N1  C1  O3     0.00   0.0  0
 NFZ  CONST_15  O2    N1  C1  O3   180.00   0.0  0
 NFZ  CONST_16  N2    N3  C6  O4   180.00   0.0  0
 NFZ  CONST_17  N2    N3  C6  N4     0.00   0.0  0
 NFZ  CONST_18  HN41  N4  C6  O4     0.00   0.0  0
 NFZ  CONST_19  HN42  N4  C6  O4   180.00   0.0  0
 NFZ  CONST_20  HN3   N3  C6  O4     0.00   0.0  0
 NFZ  Var_01    C4    C3  C5  N2   179.93  30.0  2
 NFZ  Var_02    C3    C5  N2  N3  -179.79   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
 NFZ  plan-1  C5    0.020
 NFZ  plan-1  C3    0.020
 NFZ  plan-1  C4    0.020
 NFZ  plan-1  C2    0.020
 NFZ  plan-1  O3    0.020
 NFZ  plan-1  C1    0.020
 NFZ  plan-1  N1    0.020
 NFZ  plan-1  H4    0.020
 NFZ  plan-1  H2    0.020
 NFZ  plan-2  O4    0.020
 NFZ  plan-2  C6    0.020
 NFZ  plan-2  N4    0.020
 NFZ  plan-2  N3    0.020
 NFZ  plan-2  N2    0.020
 NFZ  plan-2  HN41  0.020
 NFZ  plan-2  HN42  0.020
 NFZ  plan-2  HN3   0.020
 NFZ  plan-3  C1    0.020
 NFZ  plan-3  N1    0.020
 NFZ  plan-3  O1    0.020
 NFZ  plan-3  O2    0.020
 NFZ  plan-4  N3    0.020
 NFZ  plan-4  N2    0.020
 NFZ  plan-4  C5    0.020
 NFZ  plan-4  C3    0.020
 NFZ  plan-4  H5    0.020

