# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 22:25:48 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-amino-3,5,6-trichloropyridine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl
#
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
 WOM  WOM  "Picloram"
  ligand  15  13  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WOM
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
 WOM  C01   C   C      0   0.620   3.1501  48.9056  43.6017
 WOM  C02   C   C      0  -0.200   1.7963  49.2286  43.8149
 WOM  C03   C   C      0   0.135   0.7986  48.2864  43.6624
 WOM  C05   C   C      0   0.141   2.3359  46.6919  43.1518
 WOM  C06   C   C      0  -0.153   3.4033  47.5628  43.2660
 WOM  C09   C   C      0   0.377  -0.6822  48.6020  43.8720
 WOM  N04   N   N      0  -0.451   1.0831  47.0254  43.3270
 WOM  N13   N   NH2    0  -0.841   4.1304  49.8143  43.6902
 WOM  O10   O   OC    -1  -0.576  -0.9968  48.9444  45.0205
 WOM  O11   O   O      0  -0.575  -1.3935  48.4512  42.8688
 WOM  CL07  CL  CL     0  -0.088   5.0249  47.0567  42.9865
 WOM  CL08  CL  CL     0  -0.088   2.6400  45.0369  42.7443
 WOM  CL12  CL  CL     0  -0.108   1.4061  50.8673  44.2139
 WOM  H131  H   HNH2   0   0.404   3.9405  50.7297  44.0600
 WOM  H132  H   HNH2   0   0.404   5.0945  49.5303  43.6698

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
 WOM  CL08  C05   single    1.731  0.020  1.731
 WOM  O11   C09   deloc     1.239  0.020  1.239
 WOM  CL07  C06   single    1.722  0.020  1.722
 WOM  C05   C06   aromatic  1.382  0.020  1.382
 WOM  C05   N04   aromatic  1.308  0.020  1.308
 WOM  C06   C01   aromatic  1.407  0.020  1.407
 WOM  N04   C03   aromatic  1.336  0.020  1.336
 WOM  C01   N13   single    1.340  0.020  1.340
 WOM  C01   C02   aromatic  1.408  0.020  1.408
 WOM  C03   C02   aromatic  1.381  0.020  1.381
 WOM  C03   C09   single    1.529  0.020  1.529
 WOM  C02   CL12  single    1.731  0.020  1.731
 WOM  C09   O10   deloc     1.239  0.020  1.239
 WOM  N13   H131  single    0.860  0.020  1.020
 WOM  N13   H132  single    0.860  0.020  1.020

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
 WOM  N13   C01  C06   122.10  3.000
 WOM  N13   C01  C02   122.55  3.000
 WOM  C06   C01  C02   115.34  3.000
 WOM  CL12  C02  C03   120.57  3.000
 WOM  CL12  C02  C01   117.95  3.000
 WOM  C03   C02  C01   121.43  3.000
 WOM  N04   C03  C09   115.83  3.000
 WOM  C09   C03  C02   122.96  3.000
 WOM  N04   C03  C02   121.21  3.000
 WOM  CL08  C05  N04   116.32  3.000
 WOM  N04   C05  C06   124.60  3.000
 WOM  CL08  C05  C06   119.08  3.000
 WOM  CL07  C06  C05   121.92  3.000
 WOM  C05   C06  C01   118.81  3.000
 WOM  CL07  C06  C01   119.26  3.000
 WOM  O11   C09  O10   129.67  3.000
 WOM  O10   C09  C03   115.48  3.000
 WOM  O11   C09  C03   114.83  3.000
 WOM  C05   N04  C03   118.57  3.000
 WOM  H132  N13  H131  116.48  3.000
 WOM  H132  N13  C01   120.58  3.000
 WOM  H131  N13  C01   120.24  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
 WOM  CONST_01  N04   C05  C06  C01    0.00   0.0  0
 WOM  CONST_02  N04   C03  C02  C01    0.00   0.0  0
 WOM  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 WOM  CONST_04  C05   N04  C03  C02    0.00   0.0  0
 WOM  CONST_05  C06   C05  N04  C03    0.00   0.0  0
 WOM  CONST_06  C06   C01  C02  C03    0.00   0.0  0
 WOM  CONST_07  CL08  C05  C06  C01  180.00   0.0  0
 WOM  CONST_08  C09   C03  C02  C01  180.00   0.0  0
 WOM  CONST_09  CL07  C06  C01  C02  180.00   0.0  0
 WOM  CONST_10  CL08  C05  N04  C03  180.00   0.0  0
 WOM  CONST_11  N13   C01  C02  C03  180.00   0.0  0
 WOM  CONST_12  N13   C01  C06  C05  180.00   0.0  0
 WOM  CONST_13  C09   C03  N04  C05  180.00   0.0  0
 WOM  CONST_14  CL12  C02  C01  C06  180.00   0.0  0
 WOM  CONST_15  CL07  C06  C05  N04  180.00   0.0  0
 WOM  CONST_16  CL12  C02  C03  N04  180.00   0.0  0
 WOM  CONST_17  H131  N13  C01  C02    0.00   0.0  0
 WOM  CONST_18  H132  N13  C01  C02  180.00   0.0  0
 WOM  CONST_19  H131  N13  C01  C06  180.00   0.0  0
 WOM  CONST_20  H132  N13  C01  C06    0.00   0.0  0
 WOM  Var_01    O11   C09  C03  C02  118.12  30.0  2
 WOM  Var_02    O10   C09  C03  C02  -63.20  30.0  2
 WOM  Var_03    O11   C09  C03  N04  -62.35  30.0  2
 WOM  Var_04    O10   C09  C03  N04  116.33  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
 WOM  plan-1  C01   0.020
 WOM  plan-1  C02   0.020
 WOM  plan-1  C03   0.020
 WOM  plan-1  C05   0.020
 WOM  plan-1  C06   0.020
 WOM  plan-1  C09   0.020
 WOM  plan-1  N04   0.020
 WOM  plan-1  N13   0.020
 WOM  plan-1  CL07  0.020
 WOM  plan-1  CL08  0.020
 WOM  plan-1  CL12  0.020
 WOM  plan-2  C01   0.020
 WOM  plan-2  N13   0.020
 WOM  plan-2  H131  0.020
 WOM  plan-2  H132  0.020
 WOM  plan-3  C03   0.020
 WOM  plan-3  C09   0.020
 WOM  plan-3  O10   0.020
 WOM  plan-3  O11   0.020

