# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 09:11:25 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2,4-dimethylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(N)c(C)c1
#
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
 51S  51S  '2,4-dimethylaniline      '  ligand  20  9  .  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_51S
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
 51S  CG   C  CR6   0   0.086  -1.6253  -0.0616   0.0128
 51S  CD1  C  CR16  0  -0.319  -1.1917   1.2567  -0.0533
 51S  CE1  C  CR16  0  -0.306   0.1601   1.5684  -0.0903
 51S  CD2  C  CR16  0  -0.348  -0.6470  -1.0554   0.0304
 51S  CE2  C  CR6   0   0.073   0.7126  -0.7769  -0.0132
 51S  CZ   C  CR6   0   0.226   1.1301   0.5658  -0.0706
 51S  CM   C  CH3   0  -0.745   1.7282  -1.8820  -0.0100
 51S  CN   C  CH3   0  -0.724  -3.0850  -0.4105   0.0834
 51S  NH2  N  NH2   0  -0.857   2.4771   0.8800  -0.1700
 51S  H1   H  HCR6  0   0.239  -1.9173   2.0618  -0.0719
 51S  H2   H  HCR6  0   0.247   0.4685   2.6069  -0.1384
 51S  H3   H  HCR6  0   0.232  -0.9561  -2.0953   0.0770
 51S  H4   H  HCH3  0   0.243   2.3734  -1.8383  -0.8906
 51S  H5   H  HCH3  0   0.239   2.3830  -1.8364   0.8647
 51S  H6   H  HCH3  0   0.252   1.2467  -2.8586  -0.0005
 51S  H7   H  HCH3  0   0.238  -3.3688  -0.7510   1.0816
 51S  H8   H  HCH3  0   0.238  -3.7108   0.4493  -0.1553
 51S  H9   H  HCH3  0   0.237  -3.3438  -1.2110  -0.6113
 51S  H10  H  HNH2  0   0.374   2.7032   1.8315   0.0745
 51S  H11  H  HNH2  0   0.377   3.1070   0.2406   0.2884

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
 51S  CN   CG   single    1.503  0.020  1.503
 51S  CD1  CG   aromatic  1.389  0.020  1.389
 51S  CD1  CE1  aromatic  1.388  0.020  1.388
 51S  CG   CD2  aromatic  1.395  0.020  1.395
 51S  CE1  CZ   aromatic  1.395  0.020  1.395
 51S  CD2  CE2  aromatic  1.389  0.020  1.389
 51S  CZ   CE2  aromatic  1.407  0.020  1.407
 51S  CZ   NH2  single    1.387  0.020  1.387
 51S  CE2  CM   single    1.501  0.020  1.501
 51S  CD1  H1   single    0.930  0.020  1.080
 51S  CE1  H2   single    0.930  0.020  1.080
 51S  CD2  H3   single    0.930  0.020  1.080
 51S  CM   H4   single    0.970  0.020  1.090
 51S  CM   H5   single    0.970  0.020  1.090
 51S  CM   H6   single    0.970  0.020  1.090
 51S  CN   H7   single    0.970  0.020  1.090
 51S  CN   H8   single    0.970  0.020  1.090
 51S  CN   H9   single    0.970  0.020  1.090
 51S  NH2  H10  single    0.890  0.020  1.040
 51S  NH2  H11  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
 51S  CN   CG   CD2  121.02  3.000
 51S  CD2  CG   CD1  117.25  3.000
 51S  CN   CG   CD1  121.72  3.000
 51S  H1   CD1  CE1  119.00  3.000
 51S  H1   CD1  CG   119.78  3.000
 51S  CE1  CD1  CG   121.22  3.000
 51S  H2   CE1  CZ   119.42  3.000
 51S  H2   CE1  CD1  119.56  3.000
 51S  CZ   CE1  CD1  121.03  3.000
 51S  H3   CD2  CE2  118.18  3.000
 51S  H3   CD2  CG   118.90  3.000
 51S  CE2  CD2  CG   122.92  3.000
 51S  CM   CE2  CZ   120.12  3.000
 51S  CM   CE2  CD2  120.99  3.000
 51S  CZ   CE2  CD2  118.89  3.000
 51S  NH2  CZ   CE2  120.48  3.000
 51S  NH2  CZ   CE1  120.76  3.000
 51S  CE2  CZ   CE1  118.68  3.000
 51S  H6   CM   H5   107.17  3.000
 51S  H6   CM   H4   107.70  3.000
 51S  H5   CM   H4   106.82  3.000
 51S  H6   CM   CE2  111.17  3.000
 51S  H5   CM   CE2  112.09  3.000
 51S  H4   CM   CE2  111.62  3.000
 51S  H9   CN   H8   107.65  3.000
 51S  H9   CN   H7   106.95  3.000
 51S  H8   CN   H7   107.27  3.000
 51S  H9   CN   CG   111.77  3.000
 51S  H8   CN   CG   111.37  3.000
 51S  H7   CN   CG   111.57  3.000
 51S  H11  NH2  H10  110.39  3.000
 51S  H11  NH2  CZ   115.51  3.000
 51S  H10  NH2  CZ   114.48  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
 51S  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 51S  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 51S  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 51S  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 51S  CONST_05  CD2  CG   CD1  CE1     0.00   0.0  0
 51S  CONST_06  CD2  CE2  CZ   CE1     0.00   0.0  0
 51S  CONST_07  CM   CE2  CD2  CG    180.00   0.0  0
 51S  CONST_08  NH2  CZ   CE1  CD1   180.00   0.0  0
 51S  CONST_09  CN   CG   CD1  CE1   180.00   0.0  0
 51S  CONST_10  CM   CE2  CZ   CE1   180.00   0.0  0
 51S  CONST_11  NH2  CZ   CE2  CD2   180.00   0.0  0
 51S  CONST_12  CN   CG   CD2  CE2   180.00   0.0  0
 51S  CONST_13  H2   CE1  CD1  CG    180.00   0.0  0
 51S  CONST_14  H3   CD2  CG   CD1   180.00   0.0  0
 51S  CONST_15  H1   CD1  CG   CD2   180.00   0.0  0
 51S  Var_01    H7   CN   CG   CD1  -106.68  30.0  2
 51S  Var_02    H4   CM   CE2  CD2   121.96  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
 51S  plan-1  CG   0.020
 51S  plan-1  CD1  0.020
 51S  plan-1  CE1  0.020
 51S  plan-1  CD2  0.020
 51S  plan-1  CE2  0.020
 51S  plan-1  CZ   0.020
 51S  plan-1  CM   0.020
 51S  plan-1  CN   0.020
 51S  plan-1  NH2  0.020
 51S  plan-1  H1   0.020
 51S  plan-1  H2   0.020
 51S  plan-1  H3   0.020
 51S  plan-2  CZ   0.020
 51S  plan-2  NH2  0.020
 51S  plan-2  H10  0.020
 51S  plan-2  H11  0.020

