# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:56:02 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-methylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1N
#
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
 51V  51V  '2-methylaniline          '  ligand  17  8  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_51V
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
 51V  CG   C  CR16  0  -0.279   1.8930   0.7194   0.0731
 51V  CD1  C  CR16  0  -0.306   0.6662   1.3728   0.0819
 51V  CE1  C  CR6   0   0.055  -0.5372   0.6835  -0.0016
 51V  CD2  C  CR16  0  -0.267   1.9130  -0.6647  -0.0208
 51V  CE2  C  CR16  0  -0.322   0.7262  -1.3771  -0.0986
 51V  CZ   C  CR6   0   0.250  -0.5084  -0.7209  -0.0922
 51V  CM   C  CH3   0  -0.745  -1.8480   1.4125  -0.0051
 51V  NH2  N  NH2   0  -0.856  -1.6843  -1.4362  -0.2320
 51V  H1   H  HCR6  0   0.242   2.8134   1.2843   0.1397
 51V  H2   H  HCR6  0   0.241   0.6387   2.4545   0.1508
 51V  H3   H  HCR6  0   0.247   2.8547  -1.1993  -0.0278
 51V  H4   H  HCR6  0   0.250   0.7510  -2.4591  -0.1638
 51V  H5   H  HCH3  0   0.243  -2.4337   1.1879  -0.8998
 51V  H6   H  HCH3  0   0.240  -2.4695   1.1461   0.8546
 51V  H7   H  HCH3  0   0.252  -1.6961   2.4902   0.0301
 51V  H8   H  HNH2  0   0.376  -1.6047  -2.4217  -0.0367
 51V  H9   H  HNH2  0   0.379  -2.4945  -1.0452   0.2224

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
 51V  CD2  CG   aromatic  1.387  0.020  1.387
 51V  CD2  CE2  aromatic  1.386  0.020  1.386
 51V  CG   CD1  aromatic  1.390  0.020  1.390
 51V  CE2  CZ   aromatic  1.398  0.020  1.398
 51V  CD1  CE1  aromatic  1.389  0.020  1.389
 51V  CZ   CE1  aromatic  1.408  0.020  1.408
 51V  CZ   NH2  single    1.384  0.020  1.384
 51V  CE1  CM   single    1.500  0.020  1.500
 51V  CG   H1   single    0.930  0.020  1.080
 51V  CD1  H2   single    0.930  0.020  1.080
 51V  CD2  H3   single    0.930  0.020  1.080
 51V  CE2  H4   single    0.930  0.020  1.080
 51V  CM   H5   single    0.970  0.020  1.090
 51V  CM   H6   single    0.970  0.020  1.090
 51V  CM   H7   single    0.970  0.020  1.090
 51V  NH2  H8   single    0.890  0.020  1.040
 51V  NH2  H9   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
 51V  H1   CG   CD2  120.85  3.000
 51V  H1   CG   CD1  120.33  3.000
 51V  CD2  CG   CD1  118.83  3.000
 51V  H2   CD1  CE1  118.48  3.000
 51V  H2   CD1  CG   119.46  3.000
 51V  CE1  CD1  CG   122.06  3.000
 51V  CM   CE1  CZ   120.18  3.000
 51V  CM   CE1  CD1  121.06  3.000
 51V  CZ   CE1  CD1  118.76  3.000
 51V  H3   CD2  CE2  119.36  3.000
 51V  H3   CD2  CG   120.37  3.000
 51V  CE2  CD2  CG   120.27  3.000
 51V  H4   CE2  CZ   119.26  3.000
 51V  H4   CE2  CD2  119.77  3.000
 51V  CZ   CE2  CD2  120.96  3.000
 51V  NH2  CZ   CE2  120.49  3.000
 51V  NH2  CZ   CE1  120.33  3.000
 51V  CE2  CZ   CE1  119.12  3.000
 51V  H7   CM   H6   107.16  3.000
 51V  H7   CM   H5   107.74  3.000
 51V  H6   CM   H5   106.79  3.000
 51V  H7   CM   CE1  111.04  3.000
 51V  H6   CM   CE1  112.11  3.000
 51V  H5   CM   CE1  111.74  3.000
 51V  H9   NH2  H8   110.82  3.000
 51V  H9   NH2  CZ   115.92  3.000
 51V  H8   NH2  CZ   114.76  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
 51V  CONST_01  CZ   CE2  CD2  CG     0.00   0.0  0
 51V  CONST_02  CZ   CE1  CD1  CG     0.00   0.0  0
 51V  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 51V  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 51V  CONST_05  CD2  CG   CD1  CE1    0.00   0.0  0
 51V  CONST_06  CD2  CE2  CZ   CE1    0.00   0.0  0
 51V  CONST_07  CM   CE1  CD1  CG   180.00   0.0  0
 51V  CONST_08  NH2  CZ   CE1  CD1  180.00   0.0  0
 51V  CONST_09  NH2  CZ   CE2  CD2  180.00   0.0  0
 51V  CONST_10  CM   CE1  CZ   CE2  180.00   0.0  0
 51V  CONST_11  H4   CE2  CD2  CG   180.00   0.0  0
 51V  CONST_12  H3   CD2  CG   CD1  180.00   0.0  0
 51V  CONST_13  H1   CG   CD1  CE1  180.00   0.0  0
 51V  CONST_14  H2   CD1  CG   CD2  180.00   0.0  0
 51V  Var_01    H5   CM   CE1  CD1  122.23  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
 51V  plan-1  CG   0.020
 51V  plan-1  CD1  0.020
 51V  plan-1  CE1  0.020
 51V  plan-1  CD2  0.020
 51V  plan-1  CE2  0.020
 51V  plan-1  CZ   0.020
 51V  plan-1  CM   0.020
 51V  plan-1  NH2  0.020
 51V  plan-1  H1   0.020
 51V  plan-1  H2   0.020
 51V  plan-1  H3   0.020
 51V  plan-1  H4   0.020
 51V  plan-2  CZ   0.020
 51V  plan-2  NH2  0.020
 51V  plan-2  H8   0.020
 51V  plan-2  H9   0.020

