# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 01:24:35 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 4,5-dimethylbenzene-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)c(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
 150  150  4,5-dimethylbenzene-1,2-diamine  ligand  22  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_150
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
 150  N1    N  NH2   0  -0.860  -1.3523   0.1303  -2.4599
 150  N2    N  NH2   0  -0.860   1.4007  -0.1135  -2.4503
 150  C1    C  CR6   0   0.230  -0.6818   0.0411  -1.2377
 150  C2    C  CR6   0   0.231   0.7208  -0.0392  -1.2329
 150  C3    C  CR16  0  -0.376   1.3808  -0.0976  -0.0104
 150  C4    C  CR6   0   0.053   0.7065  -0.0678   1.2083
 150  C5    C  CR6   0   0.053  -0.6864   0.0384   1.2037
 150  C6    C  CR16  0  -0.376  -1.3511   0.0835  -0.0198
 150  C7    C  CH3   0  -0.737   1.4727  -0.1444   2.4975
 150  C8    C  CH3   0  -0.737  -1.4629   0.0973   2.4877
 150  HN11  H  HNH2  0   0.370  -2.3514   0.0195  -2.3709
 150  HN12  H  HNH2  0   0.366  -1.0066  -0.5186  -3.1542
 150  HN21  H  HNH2  0   0.371   2.3980   0.0067  -2.3547
 150  HN22  H  HNH2  0   0.366   1.0516   0.5347  -3.1434
 150  H3    H  HCR6  0   0.239   2.4649  -0.1596  -0.0108
 150  H6    H  HCR6  0   0.239  -2.4352   0.1450  -0.0281
 150  H71   H  HCH3  0   0.235   1.2848   0.7190   3.1396
 150  H72   H  HCH3  0   0.235   1.2023  -1.0297   3.0782
 150  H73   H  HCH3  0   0.244   2.5464  -0.1893   2.3167
 150  H81   H  HCH3  0   0.235  -1.2755  -0.7719   3.1221
 150  H82   H  HCH3  0   0.236  -1.2019   0.9778   3.0800
 150  H83   H  HCH3  0   0.244  -2.5354   0.1386   2.2991

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
 150  N1  C1    single    1.397  0.020  1.397
 150  N1  HN11  single    0.890  0.020  1.040
 150  N1  HN12  single    0.890  0.020  1.040
 150  N2  C2    single    1.396  0.020  1.396
 150  N2  HN21  single    0.890  0.020  1.040
 150  N2  HN22  single    0.890  0.020  1.040
 150  C1  C2    aromatic  1.405  0.020  1.405
 150  C1  C6    aromatic  1.390  0.020  1.390
 150  C2  C3    aromatic  1.391  0.020  1.391
 150  C3  C4    aromatic  1.393  0.020  1.393
 150  C3  H3    single    0.930  0.020  1.080
 150  C4  C5    aromatic  1.397  0.020  1.397
 150  C4  C7    single    1.502  0.020  1.502
 150  C5  C6    aromatic  1.393  0.020  1.393
 150  C5  C8    single    1.502  0.020  1.502
 150  C6  H6    single    0.930  0.020  1.080
 150  C7  H71   single    0.970  0.020  1.090
 150  C7  H72   single    0.970  0.020  1.090
 150  C7  H73   single    0.970  0.020  1.090
 150  C8  H81   single    0.970  0.020  1.090
 150  C8  H82   single    0.970  0.020  1.090
 150  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
 150  HN12  N1  HN11  109.17  3.000
 150  HN12  N1  C1    113.30  3.000
 150  HN11  N1  C1    113.02  3.000
 150  HN22  N2  HN21  109.25  3.000
 150  HN22  N2  C2    113.29  3.000
 150  HN21  N2  C2    113.09  3.000
 150  C6    C1  C2    118.65  3.000
 150  C6    C1  N1    122.23  3.000
 150  C2    C1  N1    119.07  3.000
 150  C3    C2  C1    118.63  3.000
 150  C3    C2  N2    122.22  3.000
 150  C1    C2  N2    119.09  3.000
 150  H3    C3  C4    119.00  3.000
 150  H3    C3  C2    118.42  3.000
 150  C4    C3  C2    122.58  3.000
 150  C7    C4  C5    121.03  3.000
 150  C7    C4  C3    120.20  3.000
 150  C5    C4  C3    118.77  3.000
 150  C8    C5  C6    120.20  3.000
 150  C8    C5  C4    121.05  3.000
 150  C6    C5  C4    118.75  3.000
 150  H6    C6  C5    119.00  3.000
 150  H6    C6  C1    118.41  3.000
 150  C5    C6  C1    122.59  3.000
 150  H73   C7  H72   107.38  3.000
 150  H73   C7  H71   107.43  3.000
 150  H72   C7  H71   106.59  3.000
 150  H73   C7  C4    111.25  3.000
 150  H72   C7  C4    111.79  3.000
 150  H71   C7  C4    112.12  3.000
 150  H83   C8  H82   107.36  3.000
 150  H83   C8  H81   107.42  3.000
 150  H82   C8  H81   106.58  3.000
 150  H83   C8  C5    111.25  3.000
 150  H82   C8  C5    111.81  3.000
 150  H81   C8  C5    112.13  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
 150  CONST_01  C4    C3  C2  C1    0.00   0.0  0
 150  CONST_02  C4    C5  C6  C1    0.00   0.0  0
 150  CONST_03  C5    C6  C1  C2    0.00   0.0  0
 150  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 150  CONST_05  C6    C1  C2  C3    0.00   0.0  0
 150  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 150  CONST_07  C3    C2  C1  N1  180.00   0.0  0
 150  CONST_08  C5    C6  C1  N1  180.00   0.0  0
 150  CONST_09  C6    C1  C2  N2  180.00   0.0  0
 150  CONST_10  C4    C3  C2  N2  180.00   0.0  0
 150  CONST_11  C8    C5  C6  C1  180.00   0.0  0
 150  CONST_12  C7    C4  C3  C2  180.00   0.0  0
 150  CONST_13  C8    C5  C4  C3  180.00   0.0  0
 150  CONST_14  C7    C4  C5  C6  180.00   0.0  0
 150  CONST_15  H3    C3  C2  C1  180.00   0.0  0
 150  CONST_16  H6    C6  C1  C2  180.00   0.0  0
 150  CONST_17  HN21  N2  C2  C1  180.00   0.0  0
 150  CONST_19  HN11  N1  C1  C2  180.00   0.0  0
 150  Var_01    H71   C7  C4  C3  122.06  30.0  2
 150  Var_02    H81   C8  C5  C4  -57.39  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
 150  plan-1  N1    0.020
 150  plan-1  N2    0.020
 150  plan-1  C1    0.020
 150  plan-1  C2    0.020
 150  plan-1  C3    0.020
 150  plan-1  C4    0.020
 150  plan-1  C5    0.020
 150  plan-1  C6    0.020
 150  plan-1  C7    0.020
 150  plan-1  C8    0.020
 150  plan-1  H3    0.020
 150  plan-1  H6    0.020
 150  plan-2  N1    0.020
 150  plan-2  C1    0.020
 150  plan-2  HN11  0.020
 150  plan-2  HN12  0.020
 150  plan-3  N2    0.020
 150  plan-3  C2    0.020
 150  plan-3  HN21  0.020
 150  plan-3  HN22  0.020

