# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 21:54:43 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: N-(2-chloropyridin-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cccnc1Cl
#
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
 T8V  T8V  N-(2-chloropyridin-3-yl)acetamide  ligand  18  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T8V
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
 T8V  N1   N   N     0  -0.379  -2.3171  -0.1511  -0.1360
 T8V  C4   C   CR16  0  -0.321  -1.3370  -2.2913   0.1694
 T8V  C5   C   CR16  0  -0.072  -2.4292  -1.4723  -0.0543
 T8V  C6   C   CR6   0   0.087  -1.1307   0.3819  -0.0155
 T8V  C    C   CH3   0  -0.784   3.6123   0.8424   0.1313
 T8V  O    O   O     0  -0.464   2.6117  -1.1664  -0.6921
 T8V  C1   C   C     0   0.515   2.4696  -0.1058  -0.1150
 T8V  C2   C   CR6   0   0.342   0.0488  -0.3343   0.2133
 T8V  C3   C   CR16  0  -0.171  -0.0851  -1.7158   0.3137
 T8V  CL1  CL  CL    0  -0.094  -1.0505   2.1143  -0.1434
 T8V  H4   H   HCR6  0   0.283  -1.4616  -3.3622   0.2443
 T8V  H5   H   HCR6  0   0.279  -3.4247  -1.8821  -0.1691
 T8V  H2   H   HNH1  0   0.410   1.2335   1.2562   0.7494
 T8V  H    H   HCH3  0   0.256   3.3266   1.7429   0.6711
 T8V  H6   H   HCH3  0   0.276   4.3872   0.3299   0.7008
 T8V  H1   H   HCH3  0   0.276   4.0480   1.1329  -0.8245
 T8V  H3   H   HCR6  0   0.296   0.7745  -2.3357   0.5167
 T8V  N    N   NH1   0  -0.736   1.2657   0.3267   0.3597

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
 T8V  C1   C   single    1.505  0.020  1.505
 T8V  C1   O   double    1.216  0.020  1.216
 T8V  N    C1  single    1.364  0.020  1.364
 T8V  C2   N   single    1.393  0.020  1.393
 T8V  C3   C2  aromatic  1.392  0.020  1.392
 T8V  C4   C3  aromatic  1.385  0.020  1.385
 T8V  C5   C4  aromatic  1.383  0.020  1.383
 T8V  N1   C5  aromatic  1.328  0.020  1.328
 T8V  C6   N1  aromatic  1.306  0.020  1.306
 T8V  C6   C2  aromatic  1.399  0.020  1.399
 T8V  CL1  C6  single    1.739  0.020  1.739
 T8V  C4   H4  single    0.930  0.020  1.080
 T8V  C5   H5  single    0.930  0.020  1.080
 T8V  N    H2  single    0.860  0.020  1.020
 T8V  C    H   single    0.970  0.020  1.090
 T8V  C    H6  single    0.970  0.020  1.090
 T8V  C    H1  single    0.970  0.020  1.090
 T8V  C3   H3  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
 T8V  C6   N1  C5  118.47  3.000
 T8V  H4   C4  C3  120.57  3.000
 T8V  H4   C4  C5  120.45  3.000
 T8V  C3   C4  C5  118.97  3.000
 T8V  H5   C5  C4  121.27  3.000
 T8V  H5   C5  N1  116.58  3.000
 T8V  C4   C5  N1  122.15  3.000
 T8V  CL1  C6  C2  118.90  3.000
 T8V  CL1  C6  N1  116.20  3.000
 T8V  C2   C6  N1  124.90  3.000
 T8V  H1   C   H6  107.42  3.000
 T8V  H1   C   H   108.64  3.000
 T8V  H6   C   H   108.46  3.000
 T8V  H1   C   C1  109.14  3.000
 T8V  H6   C   C1  109.21  3.000
 T8V  H    C   C1  113.78  3.000
 T8V  O    C1  C   122.58  3.000
 T8V  O    C1  N   123.01  3.000
 T8V  C    C1  N   114.40  3.000
 T8V  C3   C2  N   123.21  3.000
 T8V  C3   C2  C6  116.04  3.000
 T8V  N    C2  C6  120.73  3.000
 T8V  H3   C3  C2  120.48  3.000
 T8V  H3   C3  C4  120.05  3.000
 T8V  C2   C3  C4  119.46  3.000
 T8V  H2   N   C2  116.76  3.000
 T8V  H2   N   C1  117.05  3.000
 T8V  C2   N   C1  125.73  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
 T8V  CONST_01  C3   C4  C5  N1    0.00   0.0  0
 T8V  CONST_02  C3   C2  C6  N1    0.00   0.0  0
 T8V  CONST_03  C6   C2  C3  C4    0.00   0.0  0
 T8V  CONST_04  C6   N1  C5  C4    0.00   0.0  0
 T8V  CONST_05  C2   C3  C4  C5    0.00   0.0  0
 T8V  CONST_06  C2   C6  N1  C5    0.00   0.0  0
 T8V  CONST_07  N    C2  C6  N1  180.00   0.0  0
 T8V  CONST_08  N    C2  C3  C4  180.00   0.0  0
 T8V  CONST_09  CL1  C6  N1  C5  180.00   0.0  0
 T8V  CONST_10  CL1  C6  C2  C3  180.00   0.0  0
 T8V  CONST_11  H4   C4  C5  N1  180.00   0.0  0
 T8V  CONST_12  H3   C3  C4  C5  180.00   0.0  0
 T8V  CONST_13  H5   C5  N1  C6  180.00   0.0  0
 T8V  CONST_17  C2   N   C1  C   180.00   0.0  0
 T8V  CONST_18  C2   N   C1  O     0.00   0.0  0
 T8V  Var_01    H    C   C1  N     0.91  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
 T8V  plan-1  N1   0.020
 T8V  plan-1  C4   0.020
 T8V  plan-1  C5   0.020
 T8V  plan-1  C6   0.020
 T8V  plan-1  C2   0.020
 T8V  plan-1  C3   0.020
 T8V  plan-1  CL1  0.020
 T8V  plan-1  H4   0.020
 T8V  plan-1  H5   0.020
 T8V  plan-1  H3   0.020
 T8V  plan-1  N    0.020
 T8V  plan-2  C    0.020
 T8V  plan-2  O    0.020
 T8V  plan-2  C1   0.020
 T8V  plan-2  C2   0.020
 T8V  plan-2  H2   0.020
 T8V  plan-2  N    0.020

