# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:43:33 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 4-methanoylbenzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(C=O)cc1
#
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
 4FZ  4FZ  4-methanoylbenzenecarboximidamide  ligand  19  11  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4FZ
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
 4FZ  O     O  O     0  -0.378   3.9677  -0.5679  -0.1396
 4FZ  N1    N  NH2   0  -0.800  -3.0629  -1.1923   0.3901
 4FZ  C2    C  CR6   0   0.006  -1.0471   0.0356  -0.0582
 4FZ  N2    N  N     0  -0.634  -3.2843   0.8575  -0.6223
 4FZ  C3    C  CR16  0  -0.272  -0.4314   1.2547   0.2127
 4FZ  C4    C  CR16  0  -0.264   0.9499   1.3412   0.2526
 4FZ  C5    C  CR6   0  -0.017   1.7312   0.2150   0.0108
 4FZ  C6    C  C1    0   0.123   3.1971   0.3412   0.0597
 4FZ  C7    C  CR16  0  -0.249   1.1176  -1.0056  -0.2680
 4FZ  C8    C  CR16  0  -0.263  -0.2613  -1.0949  -0.2941
 4FZ  HN1   H  HNH2  0   0.396  -2.5628  -1.6711   1.1204
 4FZ  HN1A  H  HNH2  0   0.388  -4.0660  -1.2244   0.4807
 4FZ  HN2   H  H     0   0.335  -2.7296   1.5943  -1.0416
 4FZ  H3    H  HCR6  0   0.274  -1.0294   2.1338   0.4154
 4FZ  H4    H  HCR6  0   0.275   1.4236   2.2892   0.4785
 4FZ  H6    H  H     0   0.202   3.5621   1.3552   0.2994
 4FZ  H7    H  HCR6  0   0.273   1.7183  -1.8841  -0.4651
 4FZ  H8    H  HCR6  0   0.273  -0.7296  -2.0443  -0.5183
 4FZ  C1    C  C     0   0.335  -2.5357  -0.0426  -0.1121

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
 4FZ  O   C6    double    1.208  0.020  1.208
 4FZ  C1  N1    single    1.361  0.020  1.361
 4FZ  C1  C2    single    1.492  0.020  1.492
 4FZ  C1  N2    double    1.277  0.020  1.277
 4FZ  C2  C3    aromatic  1.392  0.020  1.392
 4FZ  C2  C8    aromatic  1.397  0.020  1.397
 4FZ  C3  C4    aromatic  1.385  0.020  1.385
 4FZ  C4  C5    aromatic  1.392  0.020  1.392
 4FZ  C5  C6    single    1.472  0.020  1.472
 4FZ  C5  C7    aromatic  1.394  0.020  1.394
 4FZ  C7  C8    aromatic  1.382  0.020  1.382
 4FZ  N1  HN1   single    0.890  0.020  1.040
 4FZ  N1  HN1A  single    0.890  0.020  1.040
 4FZ  N2  HN2   single    0.890  0.020  1.040
 4FZ  C3  H3    single    0.930  0.020  1.080
 4FZ  C4  H4    single    0.930  0.020  1.080
 4FZ  C6  H6    single    0.930  0.020  1.080
 4FZ  C7  H7    single    0.930  0.020  1.080
 4FZ  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
 4FZ  HN1A  N1  HN1  114.47  3.000
 4FZ  HN1A  N1  C1   116.47  3.000
 4FZ  HN1   N1  C1   118.51  3.000
 4FZ  C8    C2  C3   119.51  3.000
 4FZ  C8    C2  C1   120.86  3.000
 4FZ  C3    C2  C1   119.62  3.000
 4FZ  HN2   N2  C1   110.92  3.000
 4FZ  H3    C3  C4   119.67  3.000
 4FZ  H3    C3  C2   120.21  3.000
 4FZ  C4    C3  C2   120.10  3.000
 4FZ  H4    C4  C5   119.92  3.000
 4FZ  H4    C4  C3   119.79  3.000
 4FZ  C5    C4  C3   120.29  3.000
 4FZ  C7    C5  C6   121.32  3.000
 4FZ  C7    C5  C4   119.74  3.000
 4FZ  C6    C5  C4   118.93  3.000
 4FZ  H6    C6  C5   114.53  3.000
 4FZ  H6    C6  O    121.06  3.000
 4FZ  C5    C6  O    124.41  3.000
 4FZ  H7    C7  C8   119.86  3.000
 4FZ  H7    C7  C5   120.18  3.000
 4FZ  C8    C7  C5   119.96  3.000
 4FZ  H8    C8  C7   119.50  3.000
 4FZ  H8    C8  C2   120.10  3.000
 4FZ  C7    C8  C2   120.38  3.000
 4FZ  N2    C1  C2   124.23  3.000
 4FZ  N2    C1  N1   121.05  3.000
 4FZ  C2    C1  N1   114.68  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
 4FZ  CONST_01  C5    C4  C3  C2     0.00   0.0  0
 4FZ  CONST_02  C5    C7  C8  C2     0.00   0.0  0
 4FZ  CONST_03  C7    C8  C2  C3     0.00   0.0  0
 4FZ  CONST_04  C7    C5  C4  C3     0.00   0.0  0
 4FZ  CONST_05  C8    C2  C3  C4     0.00   0.0  0
 4FZ  CONST_06  C8    C7  C5  C4     0.00   0.0  0
 4FZ  CONST_07  C4    C3  C2  C1   180.00   0.0  0
 4FZ  CONST_08  C7    C8  C2  C1   180.00   0.0  0
 4FZ  CONST_09  C6    C5  C4  C3   180.00   0.0  0
 4FZ  CONST_10  C8    C7  C5  C6   180.00   0.0  0
 4FZ  CONST_11  H4    C4  C3  C2   180.00   0.0  0
 4FZ  CONST_12  H7    C7  C8  C2   180.00   0.0  0
 4FZ  CONST_13  H8    C8  C2  C3   180.00   0.0  0
 4FZ  CONST_14  H3    C3  C4  C5   180.00   0.0  0
 4FZ  CONST_16  HN1A  N1  C1  C2   180.00   0.0  0
 4FZ  CONST_17  HN2   N2  C1  C2     0.00   0.0  0
 4FZ  Var_01    C4    C5  C6  O   -179.66  30.0  2
 4FZ  Var_02    C3    C2  C1  N1  -143.24  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
 4FZ  plan-1  C2    0.020
 4FZ  plan-1  C3    0.020
 4FZ  plan-1  C4    0.020
 4FZ  plan-1  C5    0.020
 4FZ  plan-1  C6    0.020
 4FZ  plan-1  C7    0.020
 4FZ  plan-1  C8    0.020
 4FZ  plan-1  H3    0.020
 4FZ  plan-1  H4    0.020
 4FZ  plan-1  H7    0.020
 4FZ  plan-1  H8    0.020
 4FZ  plan-1  C1    0.020
 4FZ  plan-2  N1    0.020
 4FZ  plan-2  C2    0.020
 4FZ  plan-2  N2    0.020
 4FZ  plan-2  HN1   0.020
 4FZ  plan-2  HN1A  0.020
 4FZ  plan-2  HN2   0.020
 4FZ  plan-2  C1    0.020
 4FZ  plan-3  O     0.020
 4FZ  plan-3  C5    0.020
 4FZ  plan-3  C6    0.020
 4FZ  plan-3  H6    0.020

