# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 05:04:07 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2-methylbenzene-1,3-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(N)cccc1N
#
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
 71K  71K  2-methylbenzene-1,3-diamine  ligand  19  9  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_71K
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
 71K  C3   C  CR16  0  -0.358   1.2114   1.3756  -0.0072
 71K  C2   C  CR16  0  -0.259   0.0132   2.0667   0.0426
 71K  C1   C  CR16  0  -0.356  -1.1963   1.3939   0.0698
 71K  C4   C  CR6   0   0.257   1.2090  -0.0245  -0.0080
 71K  C5   C  CR6   0  -0.027  -0.0049  -0.7259   0.0596
 71K  C6   C  CH3   0  -0.751  -0.0335  -2.2270   0.1304
 71K  N1   N  NH2   0  -0.863   2.4164  -0.7093  -0.0146
 71K  C    C  CR6   0   0.258  -1.2103  -0.0053   0.0704
 71K  N    N  NH2   0  -0.861  -2.4188  -0.6811   0.1448
 71K  H1   H  HCR6  0   0.241   2.1515   1.9124  -0.0548
 71K  H2   H  HCR6  0   0.243   0.0216   3.1497   0.0407
 71K  H3   H  HCR6  0   0.241  -2.1300   1.9433   0.0847
 71K  H4   H  HCH3  0   0.243  -0.8225  -2.5731   0.8004
 71K  H5   H  HCH3  0   0.244  -0.2162  -2.6922  -0.8430
 71K  H6   H  HCH3  0   0.244   0.9000  -2.6369   0.5135
 71K  H7   H  HNH2  0   0.377   2.4203  -1.5773  -0.5267
 71K  H8   H  HNH2  0   0.374   3.2058  -0.1436  -0.2852
 71K  H9   H  HNH2  0   0.379  -2.4556  -1.5619  -0.3434
 71K  H10  H  HNH2  0   0.374  -3.2224  -0.1181  -0.0866

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
 71K  N1  C4   single    1.388  0.020  1.388
 71K  C6  C5   single    1.503  0.020  1.503
 71K  C4  C5   aromatic  1.404  0.020  1.404
 71K  C4  C3   aromatic  1.400  0.020  1.400
 71K  C5  C    aromatic  1.404  0.020  1.404
 71K  C3  C2   aromatic  1.384  0.020  1.384
 71K  C   N    single    1.387  0.020  1.387
 71K  C   C1   aromatic  1.399  0.020  1.399
 71K  C2  C1   aromatic  1.384  0.020  1.384
 71K  C3  H1   single    0.930  0.020  1.080
 71K  C2  H2   single    0.930  0.020  1.080
 71K  C1  H3   single    0.930  0.020  1.080
 71K  C6  H4   single    0.970  0.020  1.090
 71K  C6  H5   single    0.970  0.020  1.090
 71K  C6  H6   single    0.970  0.020  1.090
 71K  N1  H7   single    0.890  0.020  1.040
 71K  N1  H8   single    0.890  0.020  1.040
 71K  N   H9   single    0.890  0.020  1.040
 71K  N   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
 71K  H1   C3  C4  119.79  3.000
 71K  H1   C3  C2  120.35  3.000
 71K  C4   C3  C2  119.86  3.000
 71K  H2   C2  C1  119.52  3.000
 71K  H2   C2  C3  119.51  3.000
 71K  C1   C2  C3  120.96  3.000
 71K  H3   C1  C   119.89  3.000
 71K  H3   C1  C2  120.45  3.000
 71K  C    C1  C2  119.65  3.000
 71K  N1   C4  C5  120.40  3.000
 71K  C5   C4  C3  120.08  3.000
 71K  N1   C4  C3  119.46  3.000
 71K  C    C5  C6  119.72  3.000
 71K  C    C5  C4  119.10  3.000
 71K  C6   C5  C4  121.18  3.000
 71K  H6   C6  H5  107.22  3.000
 71K  H6   C6  H4  106.52  3.000
 71K  H5   C6  H4  106.89  3.000
 71K  H6   C6  C5  112.09  3.000
 71K  H5   C6  C5  112.70  3.000
 71K  H4   C6  C5  111.06  3.000
 71K  H8   N1  H7  110.11  3.000
 71K  H8   N1  C4  113.93  3.000
 71K  H7   N1  C4  115.51  3.000
 71K  N    C   C5  119.90  3.000
 71K  N    C   C1  119.74  3.000
 71K  C5   C   C1  120.30  3.000
 71K  H10  N   H9  110.35  3.000
 71K  H10  N   C   114.22  3.000
 71K  H9   N   C   115.58  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
 71K  CONST_01  C   C5  C4  C3    0.00   0.0  0
 71K  CONST_02  C   C1  C2  C3    0.00   0.0  0
 71K  CONST_03  C5  C4  C3  C2    0.00   0.0  0
 71K  CONST_04  C5  C   C1  C2    0.00   0.0  0
 71K  CONST_05  C4  C5  C   C1    0.00   0.0  0
 71K  CONST_06  C4  C3  C2  C1    0.00   0.0  0
 71K  CONST_07  C6  C5  C4  C3  180.00   0.0  0
 71K  CONST_08  N1  C4  C3  C2  180.00   0.0  0
 71K  CONST_09  N   C   C1  C2  180.00   0.0  0
 71K  CONST_10  C6  C5  C   C1  180.00   0.0  0
 71K  CONST_11  N   C   C5  C4  180.00   0.0  0
 71K  CONST_12  C   C5  C4  N1  180.00   0.0  0
 71K  CONST_13  H3  C1  C2  C3  180.00   0.0  0
 71K  CONST_14  H1  C3  C2  C1  180.00   0.0  0
 71K  CONST_15  H2  C2  C3  C4  180.00   0.0  0
 71K  Var_01    H4  C6  C5  C4  141.77  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
 71K  plan-1  C3   0.020
 71K  plan-1  C2   0.020
 71K  plan-1  C1   0.020
 71K  plan-1  C4   0.020
 71K  plan-1  C5   0.020
 71K  plan-1  C6   0.020
 71K  plan-1  N1   0.020
 71K  plan-1  C    0.020
 71K  plan-1  N    0.020
 71K  plan-1  H1   0.020
 71K  plan-1  H2   0.020
 71K  plan-1  H3   0.020
 71K  plan-2  C4   0.020
 71K  plan-2  N1   0.020
 71K  plan-2  H7   0.020
 71K  plan-2  H8   0.020
 71K  plan-3  C    0.020
 71K  plan-3  N    0.020
 71K  plan-3  H9   0.020
 71K  plan-3  H10  0.020

