# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 15:54:15 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 4-fluoro-N'-hydroxybenzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N\O)/c1ccc(F)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
 ZYB  ZYB  4-fluoro-N'-hydroxybenzenecarboximidamide  ligand  18  11  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZYB
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
 ZYB  F    F  F     0  -0.312  -3.7913  -0.2548  -0.0110
 ZYB  C2   C  CR6   0   0.524  -2.4563  -0.1261  -0.0153
 ZYB  C1   C  CR16  0  -0.397  -1.9036   1.1159  -0.2557
 ZYB  C3   C  CR16  0  -0.398  -1.6762  -1.2420   0.2253
 ZYB  C4   C  CR16  0  -0.256  -0.2988  -1.1021   0.2251
 ZYB  C5   C  CR6   0   0.021   0.2961   0.1366  -0.0137
 ZYB  C    C  CR16  0  -0.273  -0.5219   1.2396  -0.2533
 ZYB  C6   C  C     0   0.367   1.7677   0.2708  -0.0223
 ZYB  N    N  NH2   0  -0.834   2.2899   1.4865   0.3081
 ZYB  N1   N  N     0  -0.227   2.4388  -0.7552  -0.3964
 ZYB  O    O  OH1   0  -0.583   3.8014  -0.5162  -0.3322
 ZYB  H1   H  HCR6  0   0.285  -2.5358   1.9725  -0.4488
 ZYB  H3   H  HCR6  0   0.284  -2.1351  -2.2024   0.4200
 ZYB  H    H  HCR6  0   0.271  -0.0893   2.2099  -0.4594
 ZYB  H4   H  HCR6  0   0.266   0.3209  -1.9658   0.4231
 ZYB  HN1  H  HNH2  0   0.396   1.7616   2.0492   0.9542
 ZYB  HN2  H  HNH2  0   0.395   3.2847   1.5356   0.4558
 ZYB  HB   H  HOH1  0   0.471   4.1934  -1.3383  -0.6400

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
 ZYB  F   C2   single    1.341  0.020  1.341
 ZYB  C2  C1   aromatic  1.381  0.020  1.381
 ZYB  C2  C3   aromatic  1.383  0.020  1.383
 ZYB  C1  C    aromatic  1.387  0.020  1.387
 ZYB  C3  C4   aromatic  1.384  0.020  1.384
 ZYB  C4  C5   aromatic  1.395  0.020  1.395
 ZYB  C5  C    aromatic  1.394  0.020  1.394
 ZYB  C5  C6   single    1.478  0.020  1.478
 ZYB  C6  N    single    1.364  0.020  1.364
 ZYB  C6  N1   double    1.282  0.020  1.282
 ZYB  N1  O    single    1.385  0.020  1.385
 ZYB  C1  H1   single    0.930  0.020  1.080
 ZYB  C3  H3   single    0.930  0.020  1.080
 ZYB  C   H    single    0.930  0.020  1.080
 ZYB  C4  H4   single    0.930  0.020  1.080
 ZYB  N   HN1  single    0.890  0.020  1.040
 ZYB  N   HN2  single    0.890  0.020  1.040
 ZYB  O   HB   single    0.850  0.020  0.980

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
 ZYB  C3   C2  C1   122.04  3.000
 ZYB  C3   C2  F    118.92  3.000
 ZYB  C1   C2  F    119.04  3.000
 ZYB  H1   C1  C    120.78  3.000
 ZYB  H1   C1  C2   120.62  3.000
 ZYB  C    C1  C2   118.60  3.000
 ZYB  H3   C3  C4   120.77  3.000
 ZYB  H3   C3  C2   120.56  3.000
 ZYB  C4   C3  C2   118.67  3.000
 ZYB  H4   C4  C5   119.75  3.000
 ZYB  H4   C4  C3   119.31  3.000
 ZYB  C5   C4  C3   120.94  3.000
 ZYB  C6   C5  C    120.77  3.000
 ZYB  C6   C5  C4   120.43  3.000
 ZYB  C    C5  C4   118.80  3.000
 ZYB  H    C   C5   120.50  3.000
 ZYB  H    C   C1   118.54  3.000
 ZYB  C5   C   C1   120.95  3.000
 ZYB  N1   C6  N    125.72  3.000
 ZYB  N1   C6  C5   116.77  3.000
 ZYB  N    C6  C5   117.44  3.000
 ZYB  HN2  N   HN1  113.41  3.000
 ZYB  HN2  N   C6   117.21  3.000
 ZYB  HN1  N   C6   116.93  3.000
 ZYB  O    N1  C6   111.31  3.000
 ZYB  HB   O   N1   103.81  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
 ZYB  CONST_01  C5   C   C1  C2     0.00   0.0  0
 ZYB  CONST_02  C5   C4  C3  C2     0.00   0.0  0
 ZYB  CONST_03  C4   C3  C2  C1     0.00   0.0  0
 ZYB  CONST_04  C4   C5  C   C1     0.00   0.0  0
 ZYB  CONST_05  C    C1  C2  C3     0.00   0.0  0
 ZYB  CONST_06  C    C5  C4  C3     0.00   0.0  0
 ZYB  CONST_07  C    C1  C2  F    180.00   0.0  0
 ZYB  CONST_08  C4   C3  C2  F    180.00   0.0  0
 ZYB  CONST_09  C6   C5  C   C1   180.00   0.0  0
 ZYB  CONST_10  C6   C5  C4  C3   180.00   0.0  0
 ZYB  CONST_11  H    C   C1  C2   180.00   0.0  0
 ZYB  CONST_12  H4   C4  C3  C2   180.00   0.0  0
 ZYB  CONST_13  H3   C3  C2  C1   180.00   0.0  0
 ZYB  CONST_14  H1   C1  C2  C3   180.00   0.0  0
 ZYB  CONST_15  O    N1  C6  C5   180.00   0.0  0
 ZYB  CONST_17  HN2  N   C6  C5   180.00   0.0  0
 ZYB  CONST_18  O    N1  C6  N      0.00   0.0  0
 ZYB  Var_01    N    C6  C5  C4  -152.73  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
 ZYB  plan-1  F    0.020
 ZYB  plan-1  C2   0.020
 ZYB  plan-1  C1   0.020
 ZYB  plan-1  C3   0.020
 ZYB  plan-1  C4   0.020
 ZYB  plan-1  C5   0.020
 ZYB  plan-1  C    0.020
 ZYB  plan-1  C6   0.020
 ZYB  plan-1  H1   0.020
 ZYB  plan-1  H3   0.020
 ZYB  plan-1  H    0.020
 ZYB  plan-1  H4   0.020
 ZYB  plan-2  C5   0.020
 ZYB  plan-2  C6   0.020
 ZYB  plan-2  N    0.020
 ZYB  plan-2  N1   0.020
 ZYB  plan-2  O    0.020
 ZYB  plan-2  HN1  0.020
 ZYB  plan-2  HN2  0.020

