# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 09:55:35 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 3-chloranylpyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncccc1Cl
#
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
 93E  93E  3-chloranylpyridin-2-amine  ligand  13  8  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_93E
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
 93E  C1  C   CR16  0  -0.056   2.3042  -0.0281   0.0010
 93E  C3  C   CR16  0  -0.105   0.4361  -1.4869   0.0001
 93E  CL  CL  CL    0  -0.122  -2.0935  -0.5360   0.0548
 93E  C4  C   CR6   0  -0.173  -0.3683  -0.3714   0.0293
 93E  C   C   CR6   0   0.496   0.2107   0.9140   0.0423
 93E  N   N   NH2   0  -0.824  -0.5394   2.0417   0.1168
 93E  C2  C   CR16  0  -0.368   1.8174  -1.3211  -0.0132
 93E  N1  N   N     0  -0.454   1.5339   1.0527   0.0250
 93E  H1  H   HCR6  0   0.264   3.3734   0.1523  -0.0101
 93E  H2  H   HCR6  0   0.289  -0.0057  -2.4747  -0.0109
 93E  H3  H   HNH2  0   0.392  -1.5061   2.0069  -0.1579
 93E  H4  H   HNH2  0   0.392  -0.0682   2.9050  -0.0976
 93E  H5  H   HCR6  0   0.270   2.4846  -2.1701  -0.0352

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
 93E  N   C   single    1.356  0.020  1.356
 93E  N1  C   aromatic  1.331  0.020  1.331
 93E  N1  C1  aromatic  1.327  0.020  1.327
 93E  C   C4  aromatic  1.410  0.020  1.410
 93E  C1  C2  aromatic  1.382  0.020  1.382
 93E  C4  C3  aromatic  1.376  0.020  1.376
 93E  C4  CL  single    1.733  0.020  1.733
 93E  C2  C3  aromatic  1.391  0.020  1.391
 93E  C1  H1  single    0.930  0.020  1.080
 93E  C3  H2  single    0.930  0.020  1.080
 93E  N   H3  single    0.890  0.020  1.040
 93E  N   H4  single    0.890  0.020  1.040
 93E  C2  H5  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
 93E  H1  C1  N1  115.90  3.000
 93E  H1  C1  C2  120.20  3.000
 93E  N1  C1  C2  123.90  3.000
 93E  H2  C3  C2  120.93  3.000
 93E  H2  C3  C4  120.11  3.000
 93E  C2  C3  C4  118.96  3.000
 93E  C   C4  CL  119.69  3.000
 93E  CL  C4  C3  120.35  3.000
 93E  C   C4  C3  119.96  3.000
 93E  N1  C   N   117.65  3.000
 93E  N1  C   C4  120.22  3.000
 93E  N   C   C4  122.10  3.000
 93E  H4  N   H3  114.93  3.000
 93E  H4  N   C   116.26  3.000
 93E  H3  N   C   119.20  3.000
 93E  H5  C2  C3  121.32  3.000
 93E  H5  C2  C1  121.21  3.000
 93E  C3  C2  C1  117.47  3.000
 93E  C   N1  C1  119.50  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
 93E  CONST_01  C4  C   N1  C1    0.00  0.0  0
 93E  CONST_02  C4  C3  C2  C1    0.00  0.0  0
 93E  CONST_03  N1  C   C4  C3    0.00  0.0  0
 93E  CONST_04  N1  C1  C2  C3    0.00  0.0  0
 93E  CONST_05  C2  C1  N1  C     0.00  0.0  0
 93E  CONST_06  C2  C3  C4  C     0.00  0.0  0
 93E  CONST_07  N   C   N1  C1  180.00  0.0  0
 93E  CONST_08  N   C   C4  C3  180.00  0.0  0
 93E  CONST_09  N1  C   C4  CL  180.00  0.0  0
 93E  CONST_10  C2  C3  C4  CL  180.00  0.0  0
 93E  CONST_11  H2  C3  C2  C1  180.00  0.0  0
 93E  CONST_12  H1  C1  C2  C3  180.00  0.0  0
 93E  CONST_13  H5  C2  C3  C4  180.00  0.0  0
 93E  CONST_15  H4  N   C   C4  180.00  0.0  0

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
 93E  plan-1  C1  0.020
 93E  plan-1  C3  0.020
 93E  plan-1  CL  0.020
 93E  plan-1  C4  0.020
 93E  plan-1  C   0.020
 93E  plan-1  N   0.020
 93E  plan-1  C2  0.020
 93E  plan-1  N1  0.020
 93E  plan-1  H1  0.020
 93E  plan-1  H2  0.020
 93E  plan-1  H5  0.020
 93E  plan-2  C   0.020
 93E  plan-2  N   0.020
 93E  plan-2  H3  0.020
 93E  plan-2  H4  0.020

