# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 15:34:13 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 3,4-dimethylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(N)cc1C
#
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
 34A  34A  '3,4-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_34A
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
 34A  N1    N  NH2   0  -0.863  -0.3781   0.2464  -2.9336
 34A  C1    C  CR6   0   0.296  -0.0569   0.1106  -1.5938
 34A  C2    C  CR16  0  -0.333   1.2709   0.0186  -1.1740
 34A  C3    C  CR16  0  -0.292   1.5697  -0.0565   0.1784
 34A  C4    C  CR6   0   0.038   0.5826  -0.0459   1.1578
 34A  C5    C  CR6   0   0.077  -0.7541   0.0418   0.7417
 34A  C6    C  CR16  0  -0.371  -1.0545   0.1187  -0.6126
 34A  C7    C  CH3   0  -0.733   0.9380  -0.1257   2.6149
 34A  C8    C  CH3   0  -0.737  -1.8622   0.0506   1.7550
 34A  HN11  H  HNH2  0   0.374   0.3098  -0.1163  -3.5746
 34A  HN12  H  HNH2  0   0.374  -1.3036  -0.0628  -3.1851
 34A  H2    H  HCR6  0   0.248   2.0704   0.0072  -1.9056
 34A  H3    H  HCR6  0   0.238   2.6095  -0.1286   0.4773
 34A  H6    H  HCR6  0   0.242  -2.0934   0.1894  -0.9190
 34A  H71   H  HCH3  0   0.235   0.6023   0.7560   3.1663
 34A  H72   H  HCH3  0   0.234   0.4813  -0.9904   3.1027
 34A  H73   H  HCH3  0   0.244   2.0163  -0.2053   2.7513
 34A  H81   H  HCH3  0   0.241  -1.8562  -0.8578   2.3616
 34A  H82   H  HCH3  0   0.241  -1.7641   0.8893   2.4473
 34A  H83   H  HCH3  0   0.248  -2.8391   0.1247   1.2794

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
 34A  N1  C1    single    1.384  0.020  1.384
 34A  N1  HN11  single    0.890  0.020  1.040
 34A  N1  HN12  single    0.890  0.020  1.040
 34A  C1  C2    aromatic  1.396  0.020  1.396
 34A  C1  C6    aromatic  1.399  0.020  1.399
 34A  C2  C3    aromatic  1.387  0.020  1.387
 34A  C2  H2    single    0.930  0.020  1.080
 34A  C3  C4    aromatic  1.391  0.020  1.391
 34A  C3  H3    single    0.930  0.020  1.080
 34A  C4  C5    aromatic  1.403  0.020  1.403
 34A  C4  C7    single    1.502  0.020  1.502
 34A  C5  C6    aromatic  1.389  0.020  1.389
 34A  C5  C8    single    1.502  0.020  1.502
 34A  C6  H6    single    0.930  0.020  1.080
 34A  C7  H71   single    0.970  0.020  1.090
 34A  C7  H72   single    0.970  0.020  1.090
 34A  C7  H73   single    0.970  0.020  1.090
 34A  C8  H81   single    0.970  0.020  1.090
 34A  C8  H82   single    0.970  0.020  1.090
 34A  C8  H83   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
 34A  HN12  N1  HN11  110.96  3.000
 34A  HN12  N1  C1    115.12  3.000
 34A  HN11  N1  C1    114.96  3.000
 34A  C6    C1  C2    117.89  3.000
 34A  C6    C1  N1    120.84  3.000
 34A  C2    C1  N1    121.22  3.000
 34A  H2    C2  C3    119.91  3.000
 34A  H2    C2  C1    119.97  3.000
 34A  C3    C2  C1    120.12  3.000
 34A  H3    C3  C4    119.15  3.000
 34A  H3    C3  C2    118.61  3.000
 34A  C4    C3  C2    122.23  3.000
 34A  C7    C4  C5    121.11  3.000
 34A  C7    C4  C3    120.99  3.000
 34A  C5    C4  C3    117.90  3.000
 34A  C8    C5  C6    119.87  3.000
 34A  C8    C5  C4    120.22  3.000
 34A  C6    C5  C4    119.91  3.000
 34A  H6    C6  C5    119.06  3.000
 34A  H6    C6  C1    119.00  3.000
 34A  C5    C6  C1    121.95  3.000
 34A  H73   C7  H72   107.45  3.000
 34A  H73   C7  H71   107.44  3.000
 34A  H72   C7  H71   106.55  3.000
 34A  H73   C7  C4    111.06  3.000
 34A  H72   C7  C4    112.10  3.000
 34A  H71   C7  C4    111.96  3.000
 34A  H83   C8  H82   107.77  3.000
 34A  H83   C8  H81   107.70  3.000
 34A  H82   C8  H81   106.63  3.000
 34A  H83   C8  C5    111.57  3.000
 34A  H82   C8  C5    111.48  3.000
 34A  H81   C8  C5    111.46  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
 34A  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 34A  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 34A  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 34A  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 34A  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 34A  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 34A  CONST_07  C3   C2  C1  N1  180.00   0.0  0
 34A  CONST_08  C5   C6  C1  N1  180.00   0.0  0
 34A  CONST_09  C8   C5  C6  C1  180.00   0.0  0
 34A  CONST_10  C7   C4  C3  C2  180.00   0.0  0
 34A  CONST_11  C8   C5  C4  C3  180.00   0.0  0
 34A  CONST_12  C7   C4  C5  C6  180.00   0.0  0
 34A  CONST_13  H3   C3  C2  C1  180.00   0.0  0
 34A  CONST_14  H6   C6  C1  C2  180.00   0.0  0
 34A  CONST_15  H2   C2  C3  C4  180.00   0.0  0
 34A  Var_01    H71  C7  C4  C3  119.13  30.0  2
 34A  Var_02    H81  C8  C5  C4  -59.67  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
 34A  plan-1  N1    0.020
 34A  plan-1  C1    0.020
 34A  plan-1  C2    0.020
 34A  plan-1  C3    0.020
 34A  plan-1  C4    0.020
 34A  plan-1  C5    0.020
 34A  plan-1  C6    0.020
 34A  plan-1  C7    0.020
 34A  plan-1  C8    0.020
 34A  plan-1  H2    0.020
 34A  plan-1  H3    0.020
 34A  plan-1  H6    0.020
 34A  plan-2  N1    0.020
 34A  plan-2  C1    0.020
 34A  plan-2  HN11  0.020
 34A  plan-2  HN12  0.020

