# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 16:11:44 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-formylbenzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1cccc(C=O)c1
#
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
 3FZ  3FZ  3-formylbenzenecarboximidamide  ligand  19  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3FZ
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
 3FZ  O     O  O     0  -0.379   3.7393  -0.7264   0.3138
 3FZ  N1    N  NH2   0  -0.805  -3.3030   0.3143   0.3613
 3FZ  C2    C  CR6   0   0.028  -0.9510   0.1083  -0.1008
 3FZ  N2    N  N     0  -0.637  -2.5901  -1.6436  -0.6000
 3FZ  C3    C  CR16  0  -0.269  -0.7536   1.4749  -0.2849
 3FZ  C4    C  CR16  0  -0.227   0.5281   2.0142  -0.2917
 3FZ  C5    C  CR16  0  -0.266   1.6277   1.1972  -0.1056
 3FZ  C6    C  CR6   0   0.006   1.4412  -0.1720   0.0870
 3FZ  C7    C  C1    0   0.124   2.5833  -1.0773   0.2979
 3FZ  C8    C  CR16  0  -0.329   0.1596  -0.7085   0.0843
 3FZ  HN1   H  HNH2  0   0.395  -3.0722   0.9695   1.0900
 3FZ  HN1A  H  HNH2  0   0.387  -4.2107  -0.1116   0.4632
 3FZ  HN2   H  H     0   0.335  -1.7705  -2.0686  -1.0175
 3FZ  H3    H  HCR6  0   0.275  -1.6017   2.1286  -0.4420
 3FZ  H4    H  HCR6  0   0.274   0.6606   3.0768  -0.4436
 3FZ  H5    H  HCR6  0   0.274   2.6261   1.6149  -0.1076
 3FZ  H7    H  H     0   0.201   2.3081  -2.1364   0.4444
 3FZ  H8    H  HCR6  0   0.275   0.0309  -1.7734   0.2454
 3FZ  C1    C  C     0   0.338  -2.3169  -0.4897  -0.1253

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
 3FZ  O   C7    double    1.208  0.020  1.208
 3FZ  C1  N1    single    1.362  0.020  1.362
 3FZ  C1  C2    single    1.491  0.020  1.491
 3FZ  C1  N2    double    1.277  0.020  1.277
 3FZ  C2  C3    aromatic  1.393  0.020  1.393
 3FZ  C2  C8    aromatic  1.391  0.020  1.391
 3FZ  C3  C4    aromatic  1.391  0.020  1.391
 3FZ  C4  C5    aromatic  1.382  0.020  1.382
 3FZ  C5  C6    aromatic  1.395  0.020  1.395
 3FZ  C6  C7    single    1.472  0.020  1.472
 3FZ  C6  C8    aromatic  1.389  0.020  1.389
 3FZ  N1  HN1   single    0.890  0.020  1.040
 3FZ  N1  HN1A  single    0.890  0.020  1.040
 3FZ  N2  HN2   single    0.890  0.020  1.040
 3FZ  C3  H3    single    0.930  0.020  1.080
 3FZ  C4  H4    single    0.930  0.020  1.080
 3FZ  C5  H5    single    0.930  0.020  1.080
 3FZ  C7  H7    single    0.930  0.020  1.080
 3FZ  C8  H8    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
 3FZ  HN1A  N1  HN1  114.10  3.000
 3FZ  HN1A  N1  C1   116.02  3.000
 3FZ  HN1   N1  C1   118.47  3.000
 3FZ  C8    C2  C3   118.72  3.000
 3FZ  C8    C2  C1   119.87  3.000
 3FZ  C3    C2  C1   121.40  3.000
 3FZ  HN2   N2  C1   111.04  3.000
 3FZ  H3    C3  C4   119.17  3.000
 3FZ  H3    C3  C2   120.04  3.000
 3FZ  C4    C3  C2   120.78  3.000
 3FZ  H4    C4  C5   120.14  3.000
 3FZ  H4    C4  C3   119.64  3.000
 3FZ  C5    C4  C3   120.21  3.000
 3FZ  H5    C5  C6   120.15  3.000
 3FZ  H5    C5  C4   120.36  3.000
 3FZ  C6    C5  C4   119.49  3.000
 3FZ  C8    C6  C7   118.58  3.000
 3FZ  C8    C6  C5   120.13  3.000
 3FZ  C7    C6  C5   121.29  3.000
 3FZ  H7    C7  C6   114.55  3.000
 3FZ  H7    C7  O    121.02  3.000
 3FZ  C6    C7  O    124.43  3.000
 3FZ  H8    C8  C6   119.23  3.000
 3FZ  H8    C8  C2   120.10  3.000
 3FZ  C6    C8  C2   120.66  3.000
 3FZ  N2    C1  C2   124.35  3.000
 3FZ  N2    C1  N1   120.74  3.000
 3FZ  C2    C1  N1   114.87  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
 3FZ  CONST_01  C5    C4  C3  C2    0.00   0.0  0
 3FZ  CONST_02  C5    C6  C8  C2    0.00   0.0  0
 3FZ  CONST_03  C6    C8  C2  C3    0.00   0.0  0
 3FZ  CONST_04  C6    C5  C4  C3    0.00   0.0  0
 3FZ  CONST_05  C8    C2  C3  C4    0.00   0.0  0
 3FZ  CONST_06  C8    C6  C5  C4    0.00   0.0  0
 3FZ  CONST_07  C4    C3  C2  C1  180.00   0.0  0
 3FZ  CONST_08  C6    C8  C2  C1  180.00   0.0  0
 3FZ  CONST_09  C7    C6  C8  C2  180.00   0.0  0
 3FZ  CONST_10  C7    C6  C5  C4  180.00   0.0  0
 3FZ  CONST_11  H4    C4  C3  C2  180.00   0.0  0
 3FZ  CONST_12  H8    C8  C2  C3  180.00   0.0  0
 3FZ  CONST_13  H5    C5  C4  C3  180.00   0.0  0
 3FZ  CONST_14  H3    C3  C4  C5  180.00   0.0  0
 3FZ  CONST_16  HN1A  N1  C1  C2  180.00   0.0  0
 3FZ  CONST_17  HN2   N2  C1  C2    0.00   0.0  0
 3FZ  Var_01    C5    C6  C7  O    -0.46  30.0  2
 3FZ  Var_02    C3    C2  C1  N1  -33.15  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
 3FZ  plan-1  C2    0.020
 3FZ  plan-1  C3    0.020
 3FZ  plan-1  C4    0.020
 3FZ  plan-1  C5    0.020
 3FZ  plan-1  C6    0.020
 3FZ  plan-1  C7    0.020
 3FZ  plan-1  C8    0.020
 3FZ  plan-1  H3    0.020
 3FZ  plan-1  H4    0.020
 3FZ  plan-1  H5    0.020
 3FZ  plan-1  H8    0.020
 3FZ  plan-1  C1    0.020
 3FZ  plan-2  N1    0.020
 3FZ  plan-2  C2    0.020
 3FZ  plan-2  N2    0.020
 3FZ  plan-2  HN1   0.020
 3FZ  plan-2  HN1A  0.020
 3FZ  plan-2  HN2   0.020
 3FZ  plan-2  C1    0.020
 3FZ  plan-3  O     0.020
 3FZ  plan-3  C6    0.020
 3FZ  plan-3  C7    0.020
 3FZ  plan-3  H7    0.020

