# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 13:59:25 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3-methylbenzene-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(N)c1N
#
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
 2C9  2C9  3-methylbenzene-1,2-diamine  ligand  19  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 PERFECT
;

data_comp_2C9
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
 2C9  CAA  C  CH3   0  -0.753   2.5516   0.6400  -0.0470
 2C9  CAG  C  CR6   0   0.052   1.2234  -0.0597   0.0107
 2C9  CAE  C  CR16  0  -0.335   1.1587  -1.4518   0.0698
 2C9  CAD  C  CR16  0  -0.270  -0.0608  -2.1049   0.1310
 2C9  CAF  C  CR16  0  -0.344  -1.2380  -1.3685   0.1083
 2C9  CAH  C  CR6   0   0.237  -1.2056   0.0200   0.0414
 2C9  NAB  N  NH2   0  -0.862  -2.3703   0.7885   0.0593
 2C9  CAI  C  CR6   0   0.184   0.0384   0.6827   0.0135
 2C9  NAC  N  NH2   0  -0.855   0.0393   2.0751  -0.0641
 2C9  H1   H  HCH3  0   0.243   2.6561   1.2440  -0.9516
 2C9  H2   H  HCH3  0   0.239   2.6998   1.3111   0.8035
 2C9  H3   H  HCH3  0   0.254   3.3704  -0.0778  -0.0374
 2C9  H4   H  HCR6  0   0.234   2.0799  -2.0222   0.0744
 2C9  H5   H  HCR6  0   0.239  -0.1016  -3.1852   0.1817
 2C9  H6   H  HCR6  0   0.246  -2.1967  -1.8743   0.1357
 2C9  H7   H  HNH2  0   0.373  -3.2102   0.2417  -0.0583
 2C9  H8   H  HNH2  0   0.369  -2.3682   1.5448  -0.6122
 2C9  H9   H  HNH2  0   0.369  -0.6917   2.5053   0.4860
 2C9  H10  H  HNH2  0   0.379   0.9223   2.5042   0.1661

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
 2C9  CAF  CAD  aromatic  1.389  0.020  1.389
 2C9  CAF  CAH  aromatic  1.391  0.020  1.391
 2C9  CAD  CAE  aromatic  1.385  0.020  1.385
 2C9  NAB  CAH  single    1.396  0.020  1.396
 2C9  CAH  CAI  aromatic  1.410  0.020  1.410
 2C9  CAE  CAG  aromatic  1.395  0.020  1.395
 2C9  CAI  CAG  aromatic  1.398  0.020  1.398
 2C9  CAI  NAC  single    1.395  0.020  1.395
 2C9  CAG  CAA  single    1.502  0.020  1.502
 2C9  CAA  H1   single    0.970  0.020  1.090
 2C9  CAA  H2   single    0.970  0.020  1.090
 2C9  CAA  H3   single    0.970  0.020  1.090
 2C9  CAE  H4   single    0.930  0.020  1.080
 2C9  CAD  H5   single    0.930  0.020  1.080
 2C9  CAF  H6   single    0.930  0.020  1.080
 2C9  NAB  H7   single    0.890  0.020  1.040
 2C9  NAB  H8   single    0.890  0.020  1.040
 2C9  NAC  H9   single    0.890  0.020  1.040
 2C9  NAC  H10  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
 2C9  H3   CAA  H2   107.20  3.000
 2C9  H3   CAA  H1   107.44  3.000
 2C9  H2   CAA  H1   106.95  3.000
 2C9  H3   CAA  CAG  110.95  3.000
 2C9  H2   CAA  CAG  112.08  3.000
 2C9  H1   CAA  CAG  111.95  3.000
 2C9  CAI  CAG  CAE  119.37  3.000
 2C9  CAI  CAG  CAA  120.13  3.000
 2C9  CAE  CAG  CAA  120.50  3.000
 2C9  H4   CAE  CAD  120.02  3.000
 2C9  H4   CAE  CAG  119.09  3.000
 2C9  CAD  CAE  CAG  120.89  3.000
 2C9  H5   CAD  CAF  119.87  3.000
 2C9  H5   CAD  CAE  120.41  3.000
 2C9  CAF  CAD  CAE  119.72  3.000
 2C9  H6   CAF  CAH  119.19  3.000
 2C9  H6   CAF  CAD  120.11  3.000
 2C9  CAH  CAF  CAD  120.70  3.000
 2C9  CAI  CAH  NAB  118.55  3.000
 2C9  CAI  CAH  CAF  119.40  3.000
 2C9  NAB  CAH  CAF  121.99  3.000
 2C9  H8   NAB  H7   109.24  3.000
 2C9  H8   NAB  CAH  113.68  3.000
 2C9  H7   NAB  CAH  113.25  3.000
 2C9  NAC  CAI  CAH  118.10  3.000
 2C9  NAC  CAI  CAG  121.97  3.000
 2C9  CAH  CAI  CAG  119.88  3.000
 2C9  H10  NAC  H9   109.15  3.000
 2C9  H10  NAC  CAI  114.38  3.000
 2C9  H9   NAC  CAI  113.21  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
 2C9  CONST_01  CAF  CAD  CAE  CAG    0.00   0.0  0
 2C9  CONST_02  CAF  CAH  CAI  CAG    0.00   0.0  0
 2C9  CONST_03  CAH  CAF  CAD  CAE    0.00   0.0  0
 2C9  CONST_04  CAH  CAI  CAG  CAE    0.00   0.0  0
 2C9  CONST_05  CAI  CAH  CAF  CAD    0.00   0.0  0
 2C9  CONST_06  CAI  CAG  CAE  CAD    0.00   0.0  0
 2C9  CONST_07  CAD  CAE  CAG  CAA  180.00   0.0  0
 2C9  CONST_08  CAH  CAI  CAG  CAA  180.00   0.0  0
 2C9  CONST_09  NAB  CAH  CAI  CAG  180.00   0.0  0
 2C9  CONST_10  NAC  CAI  CAG  CAE  180.00   0.0  0
 2C9  CONST_11  NAB  CAH  CAF  CAD  180.00   0.0  0
 2C9  CONST_12  NAC  CAI  CAH  CAF  180.00   0.0  0
 2C9  CONST_13  H5   CAD  CAE  CAG  180.00   0.0  0
 2C9  CONST_14  H6   CAF  CAD  CAE  180.00   0.0  0
 2C9  CONST_15  H4   CAE  CAD  CAF  180.00   0.0  0
 2C9  CONST_18  H7   NAB  CAH  CAF    0.00   0.0  0
 2C9  Var_01    H1   CAA  CAG  CAE  120.16  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
 2C9  plan-1  CAA  0.020
 2C9  plan-1  CAG  0.020
 2C9  plan-1  CAE  0.020
 2C9  plan-1  CAD  0.020
 2C9  plan-1  CAF  0.020
 2C9  plan-1  CAH  0.020
 2C9  plan-1  NAB  0.020
 2C9  plan-1  CAI  0.020
 2C9  plan-1  NAC  0.020
 2C9  plan-1  H4   0.020
 2C9  plan-1  H5   0.020
 2C9  plan-1  H6   0.020
 2C9  plan-2  CAH  0.020
 2C9  plan-2  NAB  0.020
 2C9  plan-2  H7   0.020
 2C9  plan-2  H8   0.020
 2C9  plan-3  CAI  0.020
 2C9  plan-3  NAC  0.020
 2C9  plan-3  H9   0.020
 2C9  plan-3  H10  0.020

