# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:25:18 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: amino(4-aminophenyl)methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])c1ccc(N)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
 PBZ  PBZ  amino(4-aminophenyl)methaniminium  ligand  20  10  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PBZ
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
 PBZ  N2    N  NH2   0  -0.778   2.7587   1.1060  -0.3836
 PBZ  N3    N  NC2   1  -0.778   2.7708  -1.0454   0.3757
 PBZ  C7    C  C     0   0.579   2.1078   0.0289   0.0024
 PBZ  C4    C  CR6   0  -0.016   0.6528   0.0257   0.0164
 PBZ  C2    C  CR16  0  -0.322  -1.4403   1.2089   0.2559
 PBZ  C3    C  CR16  0  -0.258  -0.0658   1.2068   0.2374
 PBZ  C5    C  CR16  0  -0.259  -0.0646  -1.1579  -0.1935
 PBZ  C6    C  CR16  0  -0.321  -1.4394  -1.1655  -0.1875
 PBZ  C1    C  CR6   0   0.367  -2.1642   0.0199   0.0423
 PBZ  N1    N  NH2   0  -0.852  -3.5122   0.0114   0.0869
 PBZ  HN21  H  HNH2  0   0.441   2.2766   1.8721  -0.8226
 PBZ  HN22  H  HNH2  0   0.433   3.7634   1.1720  -0.3302
 PBZ  HN31  H  HNC2  0   0.441   2.3007  -1.8120   0.8269
 PBZ  HN32  H  HNC2  0   0.433   3.7740  -1.1084   0.2996
 PBZ  H2    H  HCR6  0   0.274  -1.9724   2.1318   0.4490
 PBZ  H3    H  HCR6  0   0.272   0.4518   2.1381   0.4310
 PBZ  H5    H  HCR6  0   0.272   0.4528  -2.0866  -0.3998
 PBZ  H6    H  HCR6  0   0.273  -1.9713  -2.0901  -0.3729
 PBZ  HN11  H  HNH2  0   0.401  -4.0183  -0.7955  -0.2351
 PBZ  HN12  H  HNH2  0   0.400  -4.0175   0.8802   0.0658

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
 PBZ  N2  C7    single    1.316  0.020  1.316
 PBZ  N2  HN21  single    0.860  0.020  1.020
 PBZ  N2  HN22  single    0.860  0.020  1.020
 PBZ  N3  C7    double    1.316  0.020  1.316
 PBZ  N3  HN31  single    0.860  0.020  1.020
 PBZ  N3  HN32  single    0.860  0.020  1.020
 PBZ  C7  C4    single    1.455  0.020  1.455
 PBZ  C4  C3    aromatic  1.400  0.020  1.400
 PBZ  C4  C5    aromatic  1.400  0.020  1.400
 PBZ  C2  C3    aromatic  1.375  0.020  1.375
 PBZ  C2  C1    aromatic  1.408  0.020  1.408
 PBZ  C2  H2    single    0.930  0.020  1.080
 PBZ  C3  H3    single    0.930  0.020  1.080
 PBZ  C5  C6    aromatic  1.375  0.020  1.375
 PBZ  C5  H5    single    0.930  0.020  1.080
 PBZ  C6  C1    aromatic  1.408  0.020  1.408
 PBZ  C6  H6    single    0.930  0.020  1.080
 PBZ  C1  N1    single    1.349  0.020  1.349
 PBZ  N1  HN11  single    0.890  0.020  1.040
 PBZ  N1  HN12  single    0.890  0.020  1.040

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
 PBZ  HN22  N2  HN21  116.79  3.000
 PBZ  HN22  N2  C7    122.06  3.000
 PBZ  HN21  N2  C7    120.94  3.000
 PBZ  HN32  N3  HN31  116.82  3.000
 PBZ  HN32  N3  C7    122.06  3.000
 PBZ  HN31  N3  C7    120.91  3.000
 PBZ  C4    C7  N3    119.94  3.000
 PBZ  C4    C7  N2    119.93  3.000
 PBZ  N3    C7  N2    120.12  3.000
 PBZ  C5    C4  C3    118.29  3.000
 PBZ  C5    C4  C7    120.85  3.000
 PBZ  C3    C4  C7    120.86  3.000
 PBZ  H2    C2  C1    119.61  3.000
 PBZ  H2    C2  C3    119.68  3.000
 PBZ  C1    C2  C3    120.70  3.000
 PBZ  H3    C3  C2    118.30  3.000
 PBZ  H3    C3  C4    120.56  3.000
 PBZ  C2    C3  C4    121.11  3.000
 PBZ  H5    C5  C6    118.29  3.000
 PBZ  H5    C5  C4    120.59  3.000
 PBZ  C6    C5  C4    121.09  3.000
 PBZ  H6    C6  C1    119.60  3.000
 PBZ  H6    C6  C5    119.68  3.000
 PBZ  C1    C6  C5    120.72  3.000
 PBZ  N1    C1  C6    120.96  3.000
 PBZ  N1    C1  C2    120.93  3.000
 PBZ  C6    C1  C2    118.09  3.000
 PBZ  HN12  N1  HN11  115.71  3.000
 PBZ  HN12  N1  C1    119.75  3.000
 PBZ  HN11  N1  C1    119.84  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
 PBZ  CONST_01  C1    C2  C3  C4    0.00   0.0  0
 PBZ  CONST_02  C1    C6  C5  C4    0.00   0.0  0
 PBZ  CONST_03  C5    C4  C3  C2    0.00   0.0  0
 PBZ  CONST_04  C5    C6  C1  C2    0.00   0.0  0
 PBZ  CONST_05  C6    C5  C4  C3    0.00   0.0  0
 PBZ  CONST_06  C6    C1  C2  C3    0.00   0.0  0
 PBZ  CONST_07  C2    C3  C4  C7  180.00   0.0  0
 PBZ  CONST_08  C6    C5  C4  C7  180.00   0.0  0
 PBZ  CONST_09  N1    C1  C2  C3  180.00   0.0  0
 PBZ  CONST_10  N1    C1  C6  C5  180.00   0.0  0
 PBZ  CONST_11  H2    C2  C3  C4  180.00   0.0  0
 PBZ  CONST_12  H6    C6  C5  C4  180.00   0.0  0
 PBZ  CONST_13  H5    C5  C4  C3  180.00   0.0  0
 PBZ  CONST_14  H3    C3  C4  C5  180.00   0.0  0
 PBZ  CONST_15  HN11  N1  C1  C2  180.00   0.0  0
 PBZ  CONST_16  HN12  N1  C1  C2    0.00   0.0  0
 PBZ  CONST_17  HN21  N2  C7  C4    0.00   0.0  0
 PBZ  CONST_18  HN22  N2  C7  C4  180.00   0.0  0
 PBZ  CONST_19  HN31  N3  C7  C4    0.00   0.0  0
 PBZ  CONST_20  HN32  N3  C7  C4  180.00   0.0  0
 PBZ  Var_01    C3    C4  C7  N2  -29.70  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
 PBZ  plan-1  C7    0.020
 PBZ  plan-1  C4    0.020
 PBZ  plan-1  C2    0.020
 PBZ  plan-1  C3    0.020
 PBZ  plan-1  C5    0.020
 PBZ  plan-1  C6    0.020
 PBZ  plan-1  C1    0.020
 PBZ  plan-1  N1    0.020
 PBZ  plan-1  H2    0.020
 PBZ  plan-1  H3    0.020
 PBZ  plan-1  H5    0.020
 PBZ  plan-1  H6    0.020
 PBZ  plan-2  C1    0.020
 PBZ  plan-2  N1    0.020
 PBZ  plan-2  HN11  0.020
 PBZ  plan-2  HN12  0.020
 PBZ  plan-3  N2    0.020
 PBZ  plan-3  N3    0.020
 PBZ  plan-3  C7    0.020
 PBZ  plan-3  C4    0.020
 PBZ  plan-3  HN21  0.020
 PBZ  plan-3  HN22  0.020
 PBZ  plan-3  HN31  0.020
 PBZ  plan-3  HN32  0.020

