# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 17:31:27 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: (phenylmethyl)azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]Cc1ccccc1
#
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
 UFZ  UFZ  '(phenylmethyl)azanium    '  ligand  18  8  .  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_UFZ
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
 UFZ  N    N  NT3   1  -0.768   2.6721  -0.0342   0.6536
 UFZ  C    C  CH2   0  -0.405   1.8996   0.0441  -0.6209
 UFZ  C1   C  CR6   0   0.087   0.4271   0.0318  -0.3460
 UFZ  C2   C  CR16  0  -0.279  -0.2464  -1.1771  -0.1919
 UFZ  C3   C  CR16  0  -0.240  -1.6044  -1.1902   0.0905
 UFZ  C4   C  CR16  0  -0.254  -2.2989   0.0064   0.2165
 UFZ  C5   C  CR16  0  -0.240  -1.6329   1.2147   0.0613
 UFZ  C6   C  CR16  0  -0.279  -0.2736   1.2271  -0.2195
 UFZ  HN3  H  HNT3  0   0.473   2.4625   0.7479   1.2743
 UFZ  HN1  H  HNT3  0   0.473   2.4708  -0.8912   1.1684
 UFZ  HN2  H  HNT3  0   0.479   3.6773  -0.0180   0.4808
 UFZ  H1   H  HCH2  0   0.315   2.2168   0.9577  -1.1180
 UFZ  H2A  H  HCH2  0   0.315   2.2132  -0.8052  -1.2235
 UFZ  H2   H  HCR6  0   0.265   0.2919  -2.1116  -0.3006
 UFZ  H3   H  HCR6  0   0.264  -2.1213  -2.1333   0.2078
 UFZ  H4   H  HCR6  0   0.265  -3.3600  -0.0034   0.4290
 UFZ  H5   H  HCR6  0   0.264  -2.1725   2.1479   0.1544
 UFZ  H6   H  HCR6  0   0.264   0.2428   2.1711  -0.3477

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
 UFZ  N   C    single    1.492  0.020  1.492
 UFZ  C   C1   single    1.498  0.020  1.498
 UFZ  C1  C6   aromatic  1.391  0.020  1.391
 UFZ  C1  C2   aromatic  1.392  0.020  1.392
 UFZ  C6  C5   aromatic  1.388  0.020  1.388
 UFZ  C2  C3   aromatic  1.387  0.020  1.387
 UFZ  C5  C4   aromatic  1.388  0.020  1.388
 UFZ  C3  C4   aromatic  1.389  0.020  1.389
 UFZ  N   HN3  single    0.890  0.020  1.040
 UFZ  N   HN1  single    0.890  0.020  1.040
 UFZ  N   HN2  single    0.890  0.020  1.040
 UFZ  C   H1   single    0.970  0.020  1.090
 UFZ  C   H2A  single    0.970  0.020  1.090
 UFZ  C2  H2   single    0.930  0.020  1.080
 UFZ  C3  H3   single    0.930  0.020  1.080
 UFZ  C4  H4   single    0.930  0.020  1.080
 UFZ  C5  H5   single    0.930  0.020  1.080
 UFZ  C6  H6   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
 UFZ  HN2  N   HN1  107.06  3.000
 UFZ  HN2  N   HN3  107.07  3.000
 UFZ  HN1  N   HN3  107.25  3.000
 UFZ  HN2  N   C    111.38  3.000
 UFZ  HN1  N   C    111.90  3.000
 UFZ  HN3  N   C    111.90  3.000
 UFZ  H2A  C   H1   108.59  3.000
 UFZ  H2A  C   C1   112.26  3.000
 UFZ  H1   C   C1   112.19  3.000
 UFZ  H2A  C   N    106.44  3.000
 UFZ  H1   C   N    106.46  3.000
 UFZ  C1   C   N    110.59  3.000
 UFZ  C6   C1  C2   119.49  3.000
 UFZ  C2   C1  C    120.19  3.000
 UFZ  C6   C1  C    120.31  3.000
 UFZ  H2   C2  C3   119.90  3.000
 UFZ  H2   C2  C1   119.82  3.000
 UFZ  C3   C2  C1   120.28  3.000
 UFZ  H3   C3  C4   120.15  3.000
 UFZ  H3   C3  C2   119.87  3.000
 UFZ  C4   C3  C2   119.98  3.000
 UFZ  H4   C4  C5   120.01  3.000
 UFZ  H4   C4  C3   120.01  3.000
 UFZ  C5   C4  C3   119.98  3.000
 UFZ  H5   C5  C6   119.87  3.000
 UFZ  H5   C5  C4   120.12  3.000
 UFZ  C6   C5  C4   120.01  3.000
 UFZ  H6   C6  C5   119.89  3.000
 UFZ  H6   C6  C1   119.85  3.000
 UFZ  C5   C6  C1   120.26  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
 UFZ  CONST_01  C4   C5  C6  C1    0.00   0.0  0
 UFZ  CONST_02  C4   C3  C2  C1    0.00   0.0  0
 UFZ  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 UFZ  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 UFZ  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 UFZ  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 UFZ  CONST_07  C5   C6  C1  C   180.00   0.0  0
 UFZ  CONST_08  C3   C2  C1  C   180.00   0.0  0
 UFZ  CONST_09  H5   C5  C6  C1  180.00   0.0  0
 UFZ  CONST_10  H3   C3  C2  C1  180.00   0.0  0
 UFZ  CONST_11  H6   C6  C1  C2  180.00   0.0  0
 UFZ  CONST_12  H4   C4  C3  C2  180.00   0.0  0
 UFZ  CONST_13  H2   C2  C3  C4  180.00   0.0  0
 UFZ  Var_01    C6   C1  C   N    93.59  30.0  2
 UFZ  Var_02    HN3  N   C   C1  -59.68  30.0  3

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
 UFZ  plan-1  C   0.020
 UFZ  plan-1  C1  0.020
 UFZ  plan-1  C2  0.020
 UFZ  plan-1  C3  0.020
 UFZ  plan-1  C4  0.020
 UFZ  plan-1  C5  0.020
 UFZ  plan-1  C6  0.020
 UFZ  plan-1  H2  0.020
 UFZ  plan-1  H3  0.020
 UFZ  plan-1  H4  0.020
 UFZ  plan-1  H5  0.020
 UFZ  plan-1  H6  0.020

