# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 22:25:45 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 3-fluoro-4-methylbenzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1F)C(N)=N
#
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
 JLZ  JLZ  3-fluoro-4-methylbenzenecarboximidamide  ligand  20  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JLZ
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
 JLZ  F1    F  F     0  -0.313   2.1330  -1.7440   0.1639
 JLZ  C2    C  CR6   0   0.540   1.3015  -0.6892   0.0902
 JLZ  C3    C  CR6   0  -0.101   1.8572   0.5759  -0.0290
 JLZ  C4    C  CR16  0  -0.270   0.9586   1.6385  -0.0861
 JLZ  C6    C  CR16  0  -0.274  -0.4117   1.4396  -0.0277
 JLZ  C8    C  CR6   0   0.049  -0.9350   0.1548   0.0779
 JLZ  C9    C  CR16  0  -0.448  -0.0565  -0.9252   0.1403
 JLZ  C11   C  C     0   0.335  -2.4098  -0.0425   0.1320
 JLZ  N12   N  N     0  -0.649  -3.1350   0.9038   0.5900
 JLZ  N14   N  NH2   0  -0.821  -2.8459  -1.2693  -0.2800
 JLZ  C17   C  CH3   0  -0.715   3.3409   0.7718  -0.0910
 JLZ  H4    H  HCR6  0   0.262   1.3451   2.6456  -0.1829
 JLZ  H6    H  HCR6  0   0.258  -1.0835   2.2850  -0.0779
 JLZ  H9    H  HCR6  0   0.277  -0.4111  -1.9427   0.2494
 JLZ  HN12  H  H     0   0.325  -4.1224   0.6660   0.5438
 JLZ  HN14  H  HNH2  0   0.396  -2.3040  -1.7595  -0.9728
 JLZ  HN1A  H  HNH2  0   0.392  -3.8404  -1.3934  -0.3865
 JLZ  H17   H  HCH3  0   0.253   3.7878   0.2029  -0.9070
 JLZ  H17A  H  HCH3  0   0.251   3.5837   1.8213  -0.2454
 JLZ  H17B  H  HCH3  0   0.254   3.8265   0.4491   0.8313

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
 JLZ  F1   C2    single    1.345  0.020  1.345
 JLZ  C2   C3    aromatic  1.387  0.020  1.387
 JLZ  C2   C9    aromatic  1.379  0.020  1.379
 JLZ  C3   C4    aromatic  1.393  0.020  1.393
 JLZ  C3   C17   single    1.498  0.020  1.498
 JLZ  C4   C6    aromatic  1.386  0.020  1.386
 JLZ  C6   C8    aromatic  1.391  0.020  1.391
 JLZ  C8   C9    aromatic  1.394  0.020  1.394
 JLZ  C8   C11   single    1.489  0.020  1.489
 JLZ  C11  N12   double    1.277  0.020  1.277
 JLZ  C11  N14   single    1.366  0.020  1.366
 JLZ  C4   H4    single    0.930  0.020  1.080
 JLZ  C6   H6    single    0.930  0.020  1.080
 JLZ  C9   H9    single    0.930  0.020  1.080
 JLZ  N12  HN12  single    0.890  0.020  1.040
 JLZ  N14  HN14  single    0.890  0.020  1.040
 JLZ  N14  HN1A  single    0.890  0.020  1.040
 JLZ  C17  H17   single    0.970  0.020  1.090
 JLZ  C17  H17A  single    0.970  0.020  1.090
 JLZ  C17  H17B  single    0.970  0.020  1.090

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
 JLZ  C9    C2   C3    123.62  3.000
 JLZ  C9    C2   F1    118.19  3.000
 JLZ  C3    C2   F1    118.18  3.000
 JLZ  C17   C3   C4    122.52  3.000
 JLZ  C17   C3   C2    121.32  3.000
 JLZ  C4    C3   C2    116.16  3.000
 JLZ  H4    C4   C6    119.35  3.000
 JLZ  H4    C4   C3    118.87  3.000
 JLZ  C6    C4   C3    121.78  3.000
 JLZ  H6    C6   C8    119.47  3.000
 JLZ  H6    C6   C4    120.02  3.000
 JLZ  C8    C6   C4    120.51  3.000
 JLZ  C11   C8   C9    121.33  3.000
 JLZ  C11   C8   C6    119.85  3.000
 JLZ  C9    C8   C6    118.82  3.000
 JLZ  H9    C9   C8    121.76  3.000
 JLZ  H9    C9   C2    119.13  3.000
 JLZ  C8    C9   C2    119.10  3.000
 JLZ  N14   C11  N12   126.33  3.000
 JLZ  N14   C11  C8    115.11  3.000
 JLZ  N12   C11  C8    118.51  3.000
 JLZ  HN12  N12  C11   111.22  3.000
 JLZ  HN1A  N14  HN14  113.48  3.000
 JLZ  HN1A  N14  C11   117.23  3.000
 JLZ  HN14  N14  C11   118.23  3.000
 JLZ  H17B  C17  H17A  107.82  3.000
 JLZ  H17B  C17  H17   107.21  3.000
 JLZ  H17A  C17  H17   107.78  3.000
 JLZ  H17B  C17  C3    111.54  3.000
 JLZ  H17A  C17  C3    110.67  3.000
 JLZ  H17   C17  C3    111.63  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
 JLZ  CONST_01  C6    C4   C3   C2    0.00   0.0  0
 JLZ  CONST_02  C6    C8   C9   C2    0.00   0.0  0
 JLZ  CONST_03  C8    C9   C2   C3    0.00   0.0  0
 JLZ  CONST_04  C8    C6   C4   C3    0.00   0.0  0
 JLZ  CONST_05  C9    C2   C3   C4    0.00   0.0  0
 JLZ  CONST_06  C9    C8   C6   C4    0.00   0.0  0
 JLZ  CONST_07  C4    C3   C2   F1  180.00   0.0  0
 JLZ  CONST_08  C8    C9   C2   F1  180.00   0.0  0
 JLZ  CONST_09  C11   C8   C9   C2  180.00   0.0  0
 JLZ  CONST_10  C11   C8   C6   C4  180.00   0.0  0
 JLZ  CONST_11  C17   C3   C4   C6  180.00   0.0  0
 JLZ  CONST_12  C17   C3   C2   C9  180.00   0.0  0
 JLZ  CONST_13  H4    C4   C3   C2  180.00   0.0  0
 JLZ  CONST_14  H9    C9   C2   C3  180.00   0.0  0
 JLZ  CONST_15  H6    C6   C4   C3  180.00   0.0  0
 JLZ  CONST_16  HN12  N12  C11  C8  180.00   0.0  0
 JLZ  CONST_18  HN1A  N14  C11  C8  180.00   0.0  0
 JLZ  Var_01    N12   C11  C8   C6  -26.69  30.0  2
 JLZ  Var_02    H17   C17  C3   C2   56.45  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
 JLZ  plan-1  F1    0.020
 JLZ  plan-1  C2    0.020
 JLZ  plan-1  C3    0.020
 JLZ  plan-1  C4    0.020
 JLZ  plan-1  C6    0.020
 JLZ  plan-1  C8    0.020
 JLZ  plan-1  C9    0.020
 JLZ  plan-1  C11   0.020
 JLZ  plan-1  C17   0.020
 JLZ  plan-1  H4    0.020
 JLZ  plan-1  H6    0.020
 JLZ  plan-1  H9    0.020
 JLZ  plan-2  C8    0.020
 JLZ  plan-2  C11   0.020
 JLZ  plan-2  N12   0.020
 JLZ  plan-2  N14   0.020
 JLZ  plan-2  HN12  0.020
 JLZ  plan-2  HN14  0.020
 JLZ  plan-2  HN1A  0.020

