# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:11:44 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-(2-chlorophenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccccc1Cl
#
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
 02R  02R  1-(2-chlorophenyl)methanamine  ligand  17  9  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_02R
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
 02R  C4    C   CR16  0  -0.278   2.4489   0.7301  -0.2139
 02R  C5    C   CR16  0  -0.202   1.2192   1.3726  -0.1846
 02R  C6    C   CR6   0  -0.097   0.0685   0.6340   0.0451
 02R  N30   N   NH2   0  -0.783  -1.8682  -1.7327  -0.7557
 02R  C1    C   CR6   0   0.186   0.1044  -0.7419   0.2625
 02R  C2    C   CR16  0  -0.316   1.3530  -1.3574   0.2269
 02R  C3    C   CR16  0  -0.232   2.5172  -0.6394  -0.0075
 02R  CL7   CL  CL    0  -0.132  -1.4478   1.4788   0.0875
 02R  H4    H   HCR6  0   0.266   3.3471   1.3053  -0.3952
 02R  H5    H   HCR6  0   0.276   1.1574   2.4417  -0.3371
 02R  H8    H   HCH2  0   0.236  -1.7865  -1.0598   1.2046
 02R  H8A   H   HCH2  0   0.221  -0.8329  -2.5094   0.9597
 02R  HN30  H   HNH2  0   0.341  -1.3422  -2.3365  -1.3751
 02R  H2    H   HCR6  0   0.259   1.4079  -2.4275   0.3886
 02R  H3    H   HCR6  0   0.260   3.4717  -1.1485  -0.0269
 02R  H1    H   HNH2  0   0.351  -2.7350  -2.2194  -0.5650
 02R  C8    C   CH2   0  -0.359  -1.1341  -1.5648   0.4893

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
 02R  C5   C4    aromatic  1.388  0.020  1.388
 02R  C4   C3    aromatic  1.387  0.020  1.387
 02R  C4   H4    single    0.930  0.020  1.080
 02R  C6   C5    aromatic  1.387  0.020  1.387
 02R  C5   H5    single    0.930  0.020  1.080
 02R  CL7  C6    single    1.736  0.020  1.736
 02R  C6   C1    aromatic  1.393  0.020  1.393
 02R  C8   C1    single    1.504  0.020  1.504
 02R  C8   N30   single    1.455  0.020  1.455
 02R  C8   H8    single    0.970  0.020  1.090
 02R  C8   H8A   single    0.970  0.020  1.090
 02R  N30  HN30  single    0.890  0.020  1.040
 02R  C1   C2    aromatic  1.393  0.020  1.393
 02R  C2   C3    aromatic  1.388  0.020  1.388
 02R  C2   H2    single    0.930  0.020  1.080
 02R  C3   H3    single    0.930  0.020  1.080
 02R  N30  H1    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
 02R  H4    C4   C3    120.61  3.000
 02R  H4    C4   C5    119.53  3.000
 02R  C3    C4   C5    119.86  3.000
 02R  H5    C5   C6    120.17  3.000
 02R  H5    C5   C4    120.35  3.000
 02R  C6    C5   C4    119.49  3.000
 02R  CL7   C6   C1    119.94  3.000
 02R  C1    C6   C5    122.04  3.000
 02R  CL7   C6   C5    118.01  3.000
 02R  H1    N30  HN30  105.87  3.000
 02R  H1    N30  C8    109.04  3.000
 02R  HN30  N30  C8    109.29  3.000
 02R  C2    C1   C8    120.03  3.000
 02R  C2    C1   C6    117.10  3.000
 02R  C8    C1   C6    122.85  3.000
 02R  H2    C2   C3    119.58  3.000
 02R  H2    C2   C1    118.56  3.000
 02R  C3    C2   C1    121.86  3.000
 02R  H3    C3   C2    119.98  3.000
 02R  H3    C3   C4    120.37  3.000
 02R  C2    C3   C4    119.65  3.000
 02R  H8A   C8   H8    106.33  3.000
 02R  H8A   C8   C1    108.03  3.000
 02R  H8    C8   C1    109.74  3.000
 02R  H8A   C8   N30   113.95  3.000
 02R  H8    C8   N30   108.21  3.000
 02R  C1    C8   N30   110.46  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
 02R  CONST_01  C1    C6   C5  C4    0.00   0.0  0
 02R  CONST_02  C1    C2   C3  C4    0.00   0.0  0
 02R  CONST_03  C2    C3   C4  C5    0.00   0.0  0
 02R  CONST_04  C2    C1   C6  C5    0.00   0.0  0
 02R  CONST_05  C3    C4   C5  C6    0.00   0.0  0
 02R  CONST_06  C3    C2   C1  C6    0.00   0.0  0
 02R  CONST_07  CL7   C6   C5  C4  180.00   0.0  0
 02R  CONST_08  C8    C1   C6  C5  180.00   0.0  0
 02R  CONST_09  C3    C2   C1  C8  180.00   0.0  0
 02R  CONST_10  CL7   C6   C1  C2  180.00   0.0  0
 02R  CONST_11  H2    C2   C3  C4  180.00   0.0  0
 02R  CONST_12  H3    C3   C4  C5  180.00   0.0  0
 02R  CONST_13  H4    C4   C5  C6  180.00   0.0  0
 02R  CONST_14  H5    C5   C6  C1  180.00   0.0  0
 02R  Var_01    N30   C8   C1  C6   73.61  30.0  2
 02R  Var_02    HN30  N30  C8  C1   69.53  30.0  3

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
 02R  plan-1  C4   0.020
 02R  plan-1  C5   0.020
 02R  plan-1  C6   0.020
 02R  plan-1  C1   0.020
 02R  plan-1  C2   0.020
 02R  plan-1  C3   0.020
 02R  plan-1  CL7  0.020
 02R  plan-1  H4   0.020
 02R  plan-1  H5   0.020
 02R  plan-1  H2   0.020
 02R  plan-1  H3   0.020
 02R  plan-1  C8   0.020

