# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:36:52 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: phenylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]c1ccccc1
#
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
 WOT  WOT  'phenylazanium            '  ligand  15  7  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WOT
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
 WOT  C1   C  CR6   0   0.244  -0.8179   0.0013  -0.0309
 WOT  C2   C  CR16  0  -0.241  -0.1580  -1.2136   0.0039
 WOT  C3   C  CR16  0  -0.256   1.2288  -1.2153   0.0324
 WOT  C4   C  CR16  0  -0.234   1.9293  -0.0162   0.0247
 WOT  C5   C  CR16  0  -0.256   1.2455   1.1911  -0.0115
 WOT  C6   C  CR16  0  -0.246  -0.1420   1.2068  -0.0400
 WOT  N    N  NT3   1  -0.875  -2.2765   0.0085  -0.0379
 WOT  H2   H  HCR6  0   0.295  -0.7112  -2.1441   0.0084
 WOT  H1   H  HCR6  0   0.277   1.7603  -2.1566   0.0596
 WOT  H3   H  HCR6  0   0.273   3.0106  -0.0233   0.0435
 WOT  H4   H  HCR6  0   0.277   1.7891   2.1257  -0.0201
 WOT  H5   H  HCR6  0   0.295  -0.6815   2.1451  -0.0698
 WOT  HN3  H  HNT3  0   0.484  -2.6665  -0.0676   0.9042
 WOT  HN2  H  HNT3  0   0.482  -2.6569   0.8649  -0.4432
 WOT  HN1  H  HNT3  0   0.481  -2.6650  -0.7661  -0.5783

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
 WOT  N   C1   single    1.459  0.020  1.459
 WOT  C6  C1   aromatic  1.382  0.020  1.382
 WOT  C6  C5   aromatic  1.388  0.020  1.388
 WOT  C1  C2   aromatic  1.383  0.020  1.383
 WOT  C5  C4   aromatic  1.388  0.020  1.388
 WOT  C2  C3   aromatic  1.387  0.020  1.387
 WOT  C4  C3   aromatic  1.389  0.020  1.389
 WOT  C2  H2   single    0.930  0.020  1.080
 WOT  C3  H1   single    0.930  0.020  1.080
 WOT  C4  H3   single    0.930  0.020  1.080
 WOT  C5  H4   single    0.930  0.020  1.080
 WOT  C6  H5   single    0.930  0.020  1.080
 WOT  N   HN3  single    0.890  0.020  1.040
 WOT  N   HN2  single    0.890  0.020  1.040
 WOT  N   HN1  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
 WOT  N    C1  C6   118.99  3.000
 WOT  C6   C1  C2   122.21  3.000
 WOT  N    C1  C2   118.79  3.000
 WOT  H2   C2  C3   120.65  3.000
 WOT  H2   C2  C1   120.75  3.000
 WOT  C3   C2  C1   118.60  3.000
 WOT  H1   C3  C4   120.26  3.000
 WOT  H1   C3  C2   119.54  3.000
 WOT  C4   C3  C2   120.21  3.000
 WOT  H3   C4  C5   119.91  3.000
 WOT  H3   C4  C3   119.91  3.000
 WOT  C5   C4  C3   120.18  3.000
 WOT  H4   C5  C6   119.51  3.000
 WOT  H4   C5  C4   120.29  3.000
 WOT  C6   C5  C4   120.19  3.000
 WOT  H5   C6  C5   120.57  3.000
 WOT  H5   C6  C1   120.82  3.000
 WOT  C5   C6  C1   118.61  3.000
 WOT  HN1  N   HN2  106.53  3.000
 WOT  HN1  N   HN3  106.62  3.000
 WOT  HN2  N   HN3  106.62  3.000
 WOT  HN1  N   C1   112.28  3.000
 WOT  HN2  N   C1   112.25  3.000
 WOT  HN3  N   C1   112.12  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
 WOT  CONST_01  C4   C5  C6  C1    0.00   0.0  0
 WOT  CONST_02  C4   C3  C2  C1    0.00   0.0  0
 WOT  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 WOT  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 WOT  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 WOT  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 WOT  CONST_07  N    C1  C2  C3  180.00   0.0  0
 WOT  CONST_08  N    C1  C6  C5  180.00   0.0  0
 WOT  CONST_09  H4   C5  C6  C1  180.00   0.0  0
 WOT  CONST_10  H1   C3  C2  C1  180.00   0.0  0
 WOT  CONST_11  H5   C6  C1  C2  180.00   0.0  0
 WOT  CONST_12  H3   C4  C3  C2  180.00   0.0  0
 WOT  CONST_13  H2   C2  C3  C4  180.00   0.0  0
 WOT  Var_01    HN3  N   C1  C2   83.78  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
 WOT  plan-1  C1  0.020
 WOT  plan-1  C2  0.020
 WOT  plan-1  C3  0.020
 WOT  plan-1  C4  0.020
 WOT  plan-1  C5  0.020
 WOT  plan-1  C6  0.020
 WOT  plan-1  N   0.020
 WOT  plan-1  H2  0.020
 WOT  plan-1  H1  0.020
 WOT  plan-1  H3  0.020
 WOT  plan-1  H4  0.020
 WOT  plan-1  H5  0.020

