# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 04:25:40 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 3-aminobenzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1)C#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
 71G  71G  '3-aminobenzonitrile      '  ligand  15  9  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_71G
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
 71G  C3  C  CR6   0   0.017   0.8660   0.0877   0.0209
 71G  C2  C  CR16  0  -0.325  -0.1289  -0.8854   0.0439
 71G  N1  N  NH2   0  -0.860  -2.4694  -1.4484   0.1129
 71G  C4  C  CR16  0  -0.283   0.5631   1.4475  -0.0127
 71G  C6  C  CR16  0  -0.306  -1.7776   0.8615  -0.0022
 71G  C7  C  CSP   0   0.052   2.2340  -0.3248   0.0303
 71G  C1  C  CR6   0   0.335  -1.4751  -0.5081   0.0352
 71G  C5  C  CR16  0  -0.239  -0.7743   1.8144  -0.0250
 71G  N8  N  NS    0  -0.256   3.3374  -0.6573   0.0372
 71G  H1  H  HCR6  0   0.280   0.1405  -1.9339   0.0690
 71G  H2  H  HNH2  0   0.386  -2.2290  -2.3849  -0.1677
 71G  H3  H  HNH2  0   0.387  -3.3800  -1.1688  -0.2128
 71G  H4  H  HCR6  0   0.272   1.3484   2.1893  -0.0306
 71G  H5  H  HCR6  0   0.271  -2.8145   1.1757  -0.0127
 71G  H6  H  HCR6  0   0.269  -1.0400   2.8628  -0.0543

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
 71G  N8  C7  triple    1.152  0.020  1.152
 71G  C7  C3  single    1.429  0.020  1.429
 71G  C3  C2  aromatic  1.392  0.020  1.392
 71G  C3  C4  aromatic  1.394  0.020  1.394
 71G  C2  C1  aromatic  1.398  0.020  1.398
 71G  C4  C5  aromatic  1.387  0.020  1.387
 71G  C1  N1  single    1.371  0.020  1.371
 71G  C1  C6  aromatic  1.403  0.020  1.403
 71G  C5  C6  aromatic  1.384  0.020  1.384
 71G  C2  H1  single    0.930  0.020  1.080
 71G  N1  H2  single    0.890  0.020  1.040
 71G  N1  H3  single    0.890  0.020  1.040
 71G  C4  H4  single    0.930  0.020  1.080
 71G  C6  H5  single    0.930  0.020  1.080
 71G  C5  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
 71G  C7  C3  C4  119.34  3.000
 71G  C4  C3  C2  121.82  3.000
 71G  C7  C3  C2  118.85  3.000
 71G  H1  C2  C1  120.07  3.000
 71G  H1  C2  C3  119.96  3.000
 71G  C1  C2  C3  119.97  3.000
 71G  H3  N1  H2  112.59  3.000
 71G  H3  N1  C1  116.57  3.000
 71G  H2  N1  C1  116.69  3.000
 71G  H4  C4  C5  121.28  3.000
 71G  H4  C4  C3  120.82  3.000
 71G  C5  C4  C3  117.90  3.000
 71G  H5  C6  C5  119.60  3.000
 71G  H5  C6  C1  119.32  3.000
 71G  C5  C6  C1  121.08  3.000
 71G  N8  C7  C3  180.00  3.000
 71G  C6  C1  N1  120.98  3.000
 71G  C6  C1  C2  118.11  3.000
 71G  N1  C1  C2  120.86  3.000
 71G  H6  C5  C6  119.32  3.000
 71G  H6  C5  C4  119.56  3.000
 71G  C6  C5  C4  121.12  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
 71G  CONST_01  C6  C1  C2  C3    0.00  0.0  0
 71G  CONST_02  C6  C5  C4  C3    0.00  0.0  0
 71G  CONST_03  C5  C4  C3  C2    0.00  0.0  0
 71G  CONST_04  C5  C6  C1  C2    0.00  0.0  0
 71G  CONST_05  C1  C2  C3  C4    0.00  0.0  0
 71G  CONST_06  C1  C6  C5  C4    0.00  0.0  0
 71G  CONST_07  N1  C1  C2  C3  180.00  0.0  0
 71G  CONST_08  C5  C6  C1  N1  180.00  0.0  0
 71G  CONST_09  C1  C2  C3  C7  180.00  0.0  0
 71G  CONST_10  C5  C4  C3  C7  180.00  0.0  0
 71G  CONST_11  H6  C5  C4  C3  180.00  0.0  0
 71G  CONST_12  H4  C4  C3  C2  180.00  0.0  0
 71G  CONST_13  H5  C6  C1  C2  180.00  0.0  0
 71G  CONST_14  H1  C2  C3  C4  180.00  0.0  0

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
 71G  plan-1  C3  0.020
 71G  plan-1  C2  0.020
 71G  plan-1  N1  0.020
 71G  plan-1  C4  0.020
 71G  plan-1  C6  0.020
 71G  plan-1  C7  0.020
 71G  plan-1  C1  0.020
 71G  plan-1  C5  0.020
 71G  plan-1  N8  0.020
 71G  plan-1  H1  0.020
 71G  plan-1  H4  0.020
 71G  plan-1  H5  0.020
 71G  plan-1  H6  0.020
 71G  plan-2  N1  0.020
 71G  plan-2  C1  0.020
 71G  plan-2  H2  0.020
 71G  plan-2  H3  0.020

