# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 01:30:42 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1
#
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
 ANL  ANL  'aniline                  '  ligand  14  7  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ANL
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
 ANL  C1   C  CR6   0   0.302  -0.0093   0.0617   0.9340
 ANL  C2   C  CR16  0  -0.327  -1.2119   0.0347   0.2167
 ANL  C3   C  CR16  0  -0.249  -1.2066   0.0010  -1.1692
 ANL  C4   C  CR16  0  -0.293  -0.0118  -0.0078  -1.8786
 ANL  C5   C  CR16  0  -0.249   1.1845   0.0160  -1.1713
 ANL  C6   C  CR16  0  -0.326   1.1922   0.0502   0.2142
 ANL  N    N  NH2   0  -0.860  -0.0082   0.1504   2.3109
 ANL  H2   H  HCR6  0   0.252  -2.1539   0.0398   0.7534
 ANL  H3   H  HCR6  0   0.249  -2.1509  -0.0216  -1.6992
 ANL  H4   H  HCR6  0   0.244  -0.0124  -0.0350  -2.9600
 ANL  H5   H  HCR6  0   0.249   2.1276   0.0056  -1.7038
 ANL  H6   H  HCR6  0   0.252   2.1349   0.0687   0.7494
 ANL  HN1  H  HNH2  0   0.377   0.8265  -0.1802   2.7683
 ANL  HN2  H  HNH2  0   0.377  -0.8397  -0.1861   2.7697

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
 ANL  C1  C2   aromatic  1.401  0.020  1.401
 ANL  C1  C6   aromatic  1.401  0.020  1.401
 ANL  C1  N    single    1.380  0.020  1.380
 ANL  C2  C3   aromatic  1.386  0.020  1.386
 ANL  C2  H2   single    0.930  0.020  1.080
 ANL  C3  C4   aromatic  1.390  0.020  1.390
 ANL  C3  H3   single    0.930  0.020  1.080
 ANL  C4  C5   aromatic  1.390  0.020  1.390
 ANL  C4  H4   single    0.930  0.020  1.080
 ANL  C5  C6   aromatic  1.386  0.020  1.386
 ANL  C5  H5   single    0.930  0.020  1.080
 ANL  C6  H6   single    0.930  0.020  1.080
 ANL  N   HN1  single    0.890  0.020  1.040
 ANL  N   HN2  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
 ANL  N    C1  C6   120.84  3.000
 ANL  N    C1  C2   120.87  3.000
 ANL  C6   C1  C2   118.24  3.000
 ANL  H2   C2  C3   119.89  3.000
 ANL  H2   C2  C1   119.50  3.000
 ANL  C3   C2  C1   120.61  3.000
 ANL  H3   C3  C4   119.98  3.000
 ANL  H3   C3  C2   119.10  3.000
 ANL  C4   C3  C2   120.92  3.000
 ANL  H4   C4  C5   120.64  3.000
 ANL  H4   C4  C3   120.67  3.000
 ANL  C5   C4  C3   118.70  3.000
 ANL  H5   C5  C6   119.13  3.000
 ANL  H5   C5  C4   119.94  3.000
 ANL  C6   C5  C4   120.92  3.000
 ANL  H6   C6  C5   119.92  3.000
 ANL  H6   C6  C1   119.47  3.000
 ANL  C5   C6  C1   120.61  3.000
 ANL  HN2  N   HN1  111.56  3.000
 ANL  HN2  N   C1   115.61  3.000
 ANL  HN1  N   C1   115.64  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
 ANL  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 ANL  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 ANL  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 ANL  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 ANL  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 ANL  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 ANL  CONST_07  N   C1  C2  C3  180.00  0.0  0
 ANL  CONST_08  N   C1  C6  C5  180.00  0.0  0
 ANL  CONST_09  H3  C3  C2  C1  180.00  0.0  0
 ANL  CONST_10  H5  C5  C6  C1  180.00  0.0  0
 ANL  CONST_11  H6  C6  C1  C2  180.00  0.0  0
 ANL  CONST_12  H4  C4  C3  C2  180.00  0.0  0
 ANL  CONST_13  H2  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
 ANL  plan-1  C1   0.020
 ANL  plan-1  C2   0.020
 ANL  plan-1  C3   0.020
 ANL  plan-1  C4   0.020
 ANL  plan-1  C5   0.020
 ANL  plan-1  C6   0.020
 ANL  plan-1  N    0.020
 ANL  plan-1  H2   0.020
 ANL  plan-1  H3   0.020
 ANL  plan-1  H4   0.020
 ANL  plan-1  H5   0.020
 ANL  plan-1  H6   0.020
 ANL  plan-2  C1   0.020
 ANL  plan-2  N    0.020
 ANL  plan-2  HN1  0.020
 ANL  plan-2  HN2  0.020

