# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 14:49:40 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-chloro-6-methylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Cl)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
 2CM  2CM  '2-chloro-6-methylaniline '  ligand  17  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_2CM
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
 2CM  C1    C   CR6   0   0.324   0.2741  -0.6815   0.0727
 2CM  C2    C   CR6   0   0.047   1.6098  -0.2345   0.0012
 2CM  C3    C   CR6   0  -0.110  -0.7348   0.2883   0.0618
 2CM  N4    N   NH2   0  -0.848  -0.0090  -2.0201   0.2066
 2CM  C5    C   CR16  0  -0.300   1.8717   1.1252  -0.0800
 2CM  C6    C   CH3   0  -0.749   2.7274  -1.2354   0.0215
 2CM  C7    C   CR16  0  -0.242  -0.4623   1.6440  -0.0170
 2CM  CL8   CL  CL    0  -0.138  -2.3960  -0.2274   0.1533
 2CM  C9    C   CR16  0  -0.282   0.8525   2.0698  -0.0900
 2CM  HN41  H   HNH2  0   0.379  -0.9393  -2.3101  -0.0484
 2CM  HN42  H   HNH2  0   0.391   0.6866  -2.6560  -0.1474
 2CM  HC5   H   HCR6  0   0.249   2.9029   1.4530  -0.1368
 2CM  HC61  H   HCH3  0   0.249   2.7026  -1.8506   0.9239
 2CM  HC62  H   HCH3  0   0.245   2.6840  -1.9166  -0.8326
 2CM  HC63  H   HCH3  0   0.259   3.6950  -0.7380  -0.0120
 2CM  HC7   H   HCR6  0   0.271  -1.2768   2.3557  -0.0229
 2CM  HC9   H   HCR6  0   0.254   1.0780   3.1255  -0.1529

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
 2CM  C1  C2    aromatic  1.410  0.020  1.410
 2CM  C1  C3    aromatic  1.400  0.020  1.400
 2CM  C1  N4    single    1.375  0.020  1.375
 2CM  C2  C5    aromatic  1.387  0.020  1.387
 2CM  C2  C6    single    1.500  0.020  1.500
 2CM  C3  C7    aromatic  1.385  0.020  1.385
 2CM  C3  CL8   single    1.742  0.020  1.742
 2CM  N4  HN41  single    0.890  0.020  1.040
 2CM  N4  HN42  single    0.890  0.020  1.040
 2CM  C5  C9    aromatic  1.390  0.020  1.390
 2CM  C5  HC5   single    0.930  0.020  1.080
 2CM  C6  HC61  single    0.970  0.020  1.090
 2CM  C6  HC62  single    0.970  0.020  1.090
 2CM  C6  HC63  single    0.970  0.020  1.090
 2CM  C7  C9    aromatic  1.384  0.020  1.384
 2CM  C7  HC7   single    0.930  0.020  1.080
 2CM  C9  HC9   single    0.930  0.020  1.080

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
 2CM  N4    C1  C3    121.81  3.000
 2CM  N4    C1  C2    120.57  3.000
 2CM  C3    C1  C2    117.56  3.000
 2CM  C6    C2  C5    120.94  3.000
 2CM  C6    C2  C1    119.56  3.000
 2CM  C5    C2  C1    119.50  3.000
 2CM  CL8   C3  C7    118.71  3.000
 2CM  CL8   C3  C1    118.81  3.000
 2CM  C7    C3  C1    122.48  3.000
 2CM  HN42  N4  HN41  111.54  3.000
 2CM  HN42  N4  C1    116.00  3.000
 2CM  HN41  N4  C1    116.48  3.000
 2CM  HC5   C5  C9    119.48  3.000
 2CM  HC5   C5  C2    118.64  3.000
 2CM  C9    C5  C2    121.89  3.000
 2CM  HC63  C6  HC62  107.22  3.000
 2CM  HC63  C6  HC61  107.64  3.000
 2CM  HC62  C6  HC61  107.07  3.000
 2CM  HC63  C6  C2    110.91  3.000
 2CM  HC62  C6  C2    112.05  3.000
 2CM  HC61  C6  C2    111.71  3.000
 2CM  HC7   C7  C9    120.84  3.000
 2CM  HC7   C7  C3    119.75  3.000
 2CM  C9    C7  C3    119.41  3.000
 2CM  HC9   C9  C7    120.11  3.000
 2CM  HC9   C9  C5    120.73  3.000
 2CM  C7    C9  C5    119.16  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
 2CM  CONST_01  C9    C5  C2  C1     0.00   0.0  0
 2CM  CONST_02  C9    C7  C3  C1     0.00   0.0  0
 2CM  CONST_03  C7    C3  C1  C2     0.00   0.0  0
 2CM  CONST_04  C7    C9  C5  C2     0.00   0.0  0
 2CM  CONST_05  C5    C2  C1  C3     0.00   0.0  0
 2CM  CONST_06  C5    C9  C7  C3     0.00   0.0  0
 2CM  CONST_07  CL8   C3  C1  C2   180.00   0.0  0
 2CM  CONST_08  C6    C2  C1  C3   180.00   0.0  0
 2CM  CONST_09  C5    C2  C1  N4   180.00   0.0  0
 2CM  CONST_10  C7    C3  C1  N4   180.00   0.0  0
 2CM  CONST_11  C9    C5  C2  C6   180.00   0.0  0
 2CM  CONST_12  C9    C7  C3  CL8  180.00   0.0  0
 2CM  CONST_13  HC5   C5  C2  C1   180.00   0.0  0
 2CM  CONST_14  HC7   C7  C3  C1   180.00   0.0  0
 2CM  CONST_15  HC9   C9  C5  C2   180.00   0.0  0
 2CM  Var_01    HC61  C6  C2  C1   -58.32  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
 2CM  plan-1  C1    0.020
 2CM  plan-1  C2    0.020
 2CM  plan-1  C3    0.020
 2CM  plan-1  N4    0.020
 2CM  plan-1  C5    0.020
 2CM  plan-1  C6    0.020
 2CM  plan-1  C7    0.020
 2CM  plan-1  CL8   0.020
 2CM  plan-1  C9    0.020
 2CM  plan-1  HC5   0.020
 2CM  plan-1  HC7   0.020
 2CM  plan-1  HC9   0.020
 2CM  plan-2  C1    0.020
 2CM  plan-2  N4    0.020
 2CM  plan-2  HN41  0.020
 2CM  plan-2  HN42  0.020

