# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 23:43:12 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-methylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(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
 4MN  4MN  '4-methylaniline          '  ligand  17  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4MN
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
 4MN  N1    N  NH2   0  -0.861   2.7951  -0.0418   0.1391
 4MN  C5    C  CR6   0   0.279   1.4137  -0.0335   0.0632
 4MN  C6    C  CR16  0  -0.311   0.6972   1.1678   0.0685
 4MN  C4    C  CR16  0  -0.311   0.6848  -1.2267   0.0295
 4MN  C3    C  CR16  0  -0.293  -0.7013  -1.2100   0.0076
 4MN  C2    C  CR6   0   0.067  -1.4221  -0.0179   0.0193
 4MN  C1    C  CH3   0  -0.719  -2.9246  -0.0099   0.0264
 4MN  C7    C  CR16  0  -0.293  -0.6888   1.1663   0.0461
 4MN  H11N  H  HNH2  0   0.374   3.2483   0.7914  -0.2016
 4MN  H12N  H  HNH2  0   0.374   3.2395  -0.8699  -0.2251
 4MN  H6    H  HCR6  0   0.250   1.2327   2.1105   0.0853
 4MN  H4    H  HCR6  0   0.250   1.2105  -2.1750   0.0149
 4MN  H7    H  HCR6  0   0.240  -1.2109   2.1169   0.0445
 4MN  H3    H  HCR6  0   0.240  -1.2339  -2.1541  -0.0251
 4MN  H11C  H  HCH3  0   0.239  -3.3210  -0.0044   1.0445
 4MN  H12C  H  HCH3  0   0.237  -3.3229   0.8717  -0.4766
 4MN  H13C  H  HCH3  0   0.237  -3.3321  -0.8900  -0.4715

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
 4MN  N1  C5    single    1.383  0.020  1.383
 4MN  C5  C6    aromatic  1.399  0.020  1.399
 4MN  C5  C4    aromatic  1.399  0.020  1.399
 4MN  C6  C7    aromatic  1.386  0.020  1.386
 4MN  C4  C3    aromatic  1.386  0.020  1.386
 4MN  C3  C2    aromatic  1.393  0.020  1.393
 4MN  C2  C1    single    1.502  0.020  1.502
 4MN  C2  C7    aromatic  1.393  0.020  1.393
 4MN  N1  H11N  single    0.890  0.020  1.040
 4MN  N1  H12N  single    0.890  0.020  1.040
 4MN  C6  H6    single    0.930  0.020  1.080
 4MN  C4  H4    single    0.930  0.020  1.080
 4MN  C7  H7    single    0.930  0.020  1.080
 4MN  C3  H3    single    0.930  0.020  1.080
 4MN  C1  H11C  single    0.970  0.020  1.090
 4MN  C1  H12C  single    0.970  0.020  1.090
 4MN  C1  H13C  single    0.970  0.020  1.090

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
 4MN  H12N  N1  H11N  111.02  3.000
 4MN  H12N  N1  C5    115.18  3.000
 4MN  H11N  N1  C5    115.19  3.000
 4MN  C4    C5  C6    117.76  3.000
 4MN  C4    C5  N1    121.10  3.000
 4MN  C6    C5  N1    121.09  3.000
 4MN  H6    C6  C7    119.66  3.000
 4MN  H6    C6  C5    119.59  3.000
 4MN  C7    C6  C5    120.74  3.000
 4MN  H4    C4  C3    119.67  3.000
 4MN  H4    C4  C5    119.59  3.000
 4MN  C3    C4  C5    120.74  3.000
 4MN  H3    C3  C2    119.41  3.000
 4MN  H3    C3  C4    118.75  3.000
 4MN  C2    C3  C4    121.84  3.000
 4MN  C7    C2  C1    121.44  3.000
 4MN  C7    C2  C3    117.08  3.000
 4MN  C1    C2  C3    121.47  3.000
 4MN  H13C  C1  H12C  107.79  3.000
 4MN  H13C  C1  H11C  107.09  3.000
 4MN  H12C  C1  H11C  107.06  3.000
 4MN  H13C  C1  C2    111.55  3.000
 4MN  H12C  C1  C2    111.56  3.000
 4MN  H11C  C1  C2    111.54  3.000
 4MN  H7    C7  C2    119.45  3.000
 4MN  H7    C7  C6    118.71  3.000
 4MN  C2    C7  C6    121.83  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
 4MN  CONST_01  C2    C7  C6  C5    0.00   0.0  0
 4MN  CONST_02  C2    C3  C4  C5    0.00   0.0  0
 4MN  CONST_03  C3    C4  C5  C6    0.00   0.0  0
 4MN  CONST_04  C3    C2  C7  C6    0.00   0.0  0
 4MN  CONST_05  C7    C6  C5  C4    0.00   0.0  0
 4MN  CONST_06  C7    C2  C3  C4    0.00   0.0  0
 4MN  CONST_07  C7    C6  C5  N1  180.00   0.0  0
 4MN  CONST_08  C3    C4  C5  N1  180.00   0.0  0
 4MN  CONST_09  C1    C2  C7  C6  180.00   0.0  0
 4MN  CONST_10  C1    C2  C3  C4  180.00   0.0  0
 4MN  CONST_11  H7    C7  C6  C5  180.00   0.0  0
 4MN  CONST_12  H3    C3  C4  C5  180.00   0.0  0
 4MN  CONST_13  H4    C4  C5  C6  180.00   0.0  0
 4MN  CONST_14  H6    C6  C5  C4  180.00   0.0  0
 4MN  Var_01    H11C  C1  C2  C3   90.59  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
 4MN  plan-1  N1    0.020
 4MN  plan-1  C5    0.020
 4MN  plan-1  C6    0.020
 4MN  plan-1  C4    0.020
 4MN  plan-1  C3    0.020
 4MN  plan-1  C2    0.020
 4MN  plan-1  C1    0.020
 4MN  plan-1  C7    0.020
 4MN  plan-1  H6    0.020
 4MN  plan-1  H4    0.020
 4MN  plan-1  H7    0.020
 4MN  plan-1  H3    0.020
 4MN  plan-2  N1    0.020
 4MN  plan-2  C5    0.020
 4MN  plan-2  H11N  0.020
 4MN  plan-2  H12N  0.020

