# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:03:36 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-chloro-5-methylbenzene-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)c(N)cc1Cl
#
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
 2CQ  2CQ  4-chloro-5-methylbenzene-1,2-diamine  ligand  19  10  .  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_2CQ
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
 2CQ  NAB  N   NH2   0  -0.858   3.0558  -0.9247  -0.0076
 2CQ  CAH  C   CR6   0   0.265   1.7206  -0.5372  -0.0111
 2CQ  CAE  C   CR16  0  -0.391   0.6820  -1.4591   0.0204
 2CQ  CAG  C   CR6   0   0.151  -0.6629  -1.0888   0.0573
 2CQ  CAA  C   CH3   0  -0.723  -1.7465  -2.1247   0.0841
 2CQ  CAJ  C   CR6   0  -0.132  -0.9316   0.2719   0.0527
 2CQ  CL   CL  CL    0  -0.153  -2.5832   0.8266   0.0839
 2CQ  CAF  C   CR16  0  -0.273   0.0793   1.2240   0.0366
 2CQ  CAI  C   CR6   0   0.219   1.4122   0.8382   0.0097
 2CQ  NAC  N   NH2   0  -0.858   2.4508   1.7629  -0.0498
 2CQ  H1   H   HNH2  0   0.372   3.6421  -0.3747  -0.6203
 2CQ  H2   H   HNH2  0   0.376   3.1940  -1.9063  -0.1951
 2CQ  H3   H   HCR6  0   0.252   0.9259  -2.5162   0.0034
 2CQ  H4   H   HCH3  0   0.244  -2.3612  -2.0432   0.9821
 2CQ  H5   H   HCH3  0   0.244  -2.4176  -2.0295  -0.7708
 2CQ  H6   H   HCH3  0   0.247  -1.3222  -3.1270   0.0634
 2CQ  H7   H   HCR6  0   0.270  -0.1690   2.2785   0.0549
 2CQ  H8   H   HNH2  0   0.373   3.2258   1.5401   0.5602
 2CQ  H9   H   HNH2  0   0.377   2.1544   2.7130   0.1148

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
 2CQ  NAB  CAH  single    1.390  0.020  1.390
 2CQ  NAC  CAI  single    1.392  0.020  1.392
 2CQ  CAH  CAI  aromatic  1.410  0.020  1.410
 2CQ  CAH  CAE  aromatic  1.389  0.020  1.389
 2CQ  CAI  CAF  aromatic  1.388  0.020  1.388
 2CQ  CAE  CAG  aromatic  1.395  0.020  1.395
 2CQ  CAF  CAJ  aromatic  1.389  0.020  1.389
 2CQ  CAG  CAJ  aromatic  1.387  0.020  1.387
 2CQ  CAG  CAA  single    1.499  0.020  1.499
 2CQ  CAJ  CL   single    1.743  0.020  1.743
 2CQ  NAB  H1   single    0.890  0.020  1.040
 2CQ  NAB  H2   single    0.890  0.020  1.040
 2CQ  CAE  H3   single    0.930  0.020  1.080
 2CQ  CAA  H4   single    0.970  0.020  1.090
 2CQ  CAA  H5   single    0.970  0.020  1.090
 2CQ  CAA  H6   single    0.970  0.020  1.090
 2CQ  CAF  H7   single    0.930  0.020  1.080
 2CQ  NAC  H8   single    0.890  0.020  1.040
 2CQ  NAC  H9   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
 2CQ  H2   NAB  H1   109.71  3.000
 2CQ  H2   NAB  CAH  113.72  3.000
 2CQ  H1   NAB  CAH  113.82  3.000
 2CQ  CAI  CAH  CAE  118.92  3.000
 2CQ  CAE  CAH  NAB  122.21  3.000
 2CQ  CAI  CAH  NAB  118.81  3.000
 2CQ  H3   CAE  CAG  118.40  3.000
 2CQ  H3   CAE  CAH  118.57  3.000
 2CQ  CAG  CAE  CAH  123.03  3.000
 2CQ  CAJ  CAG  CAA  122.54  3.000
 2CQ  CAA  CAG  CAE  120.91  3.000
 2CQ  CAJ  CAG  CAE  116.55  3.000
 2CQ  H6   CAA  H5   107.77  3.000
 2CQ  H6   CAA  H4   107.69  3.000
 2CQ  H5   CAA  H4   106.97  3.000
 2CQ  H6   CAA  CAG  110.74  3.000
 2CQ  H5   CAA  CAG  111.74  3.000
 2CQ  H4   CAA  CAG  111.73  3.000
 2CQ  CAF  CAJ  CL   118.16  3.000
 2CQ  CL   CAJ  CAG  119.72  3.000
 2CQ  CAF  CAJ  CAG  122.12  3.000
 2CQ  H7   CAF  CAI  119.40  3.000
 2CQ  H7   CAF  CAJ  120.02  3.000
 2CQ  CAI  CAF  CAJ  120.58  3.000
 2CQ  NAC  CAI  CAF  122.20  3.000
 2CQ  CAF  CAI  CAH  118.79  3.000
 2CQ  NAC  CAI  CAH  118.97  3.000
 2CQ  H9   NAC  H8   109.53  3.000
 2CQ  H9   NAC  CAI  113.54  3.000
 2CQ  H8   NAC  CAI  113.56  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
 2CQ  CONST_01  CAJ  CAF  CAI  CAH    0.00   0.0  0
 2CQ  CONST_02  CAJ  CAG  CAE  CAH    0.00   0.0  0
 2CQ  CONST_03  CAF  CAI  CAH  CAE    0.00   0.0  0
 2CQ  CONST_04  CAF  CAJ  CAG  CAE    0.00   0.0  0
 2CQ  CONST_05  CAI  CAH  CAE  CAG    0.00   0.0  0
 2CQ  CONST_06  CAI  CAF  CAJ  CAG    0.00   0.0  0
 2CQ  CONST_07  CAF  CAI  CAH  NAB  180.00   0.0  0
 2CQ  CONST_08  CAG  CAE  CAH  NAB  180.00   0.0  0
 2CQ  CONST_09  CAA  CAG  CAE  CAH  180.00   0.0  0
 2CQ  CONST_10  NAC  CAI  CAH  CAE  180.00   0.0  0
 2CQ  CONST_11  CL   CAJ  CAG  CAE  180.00   0.0  0
 2CQ  CONST_12  CAF  CAJ  CAG  CAA  180.00   0.0  0
 2CQ  CONST_13  NAC  CAI  CAF  CAJ  180.00   0.0  0
 2CQ  CONST_14  CAI  CAF  CAJ  CL   180.00   0.0  0
 2CQ  CONST_15  H7   CAF  CAI  CAH  180.00   0.0  0
 2CQ  CONST_16  H3   CAE  CAG  CAJ  180.00   0.0  0
 2CQ  CONST_18  H9   NAC  CAI  CAH  180.00   0.0  0
 2CQ  CONST_20  H2   NAB  CAH  CAE    0.00   0.0  0
 2CQ  Var_01    H4   CAA  CAG  CAE  119.65  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
 2CQ  plan-1  NAB  0.020
 2CQ  plan-1  CAH  0.020
 2CQ  plan-1  CAE  0.020
 2CQ  plan-1  CAG  0.020
 2CQ  plan-1  CAA  0.020
 2CQ  plan-1  CAJ  0.020
 2CQ  plan-1  CL   0.020
 2CQ  plan-1  CAF  0.020
 2CQ  plan-1  CAI  0.020
 2CQ  plan-1  NAC  0.020
 2CQ  plan-1  H3   0.020
 2CQ  plan-1  H7   0.020
 2CQ  plan-2  NAB  0.020
 2CQ  plan-2  CAH  0.020
 2CQ  plan-2  H1   0.020
 2CQ  plan-2  H2   0.020
 2CQ  plan-3  CAI  0.020
 2CQ  plan-3  NAC  0.020
 2CQ  plan-3  H8   0.020
 2CQ  plan-3  H9   0.020

