# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:00:09 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 1-(4-chlorophenyl)-3-hydroxyguanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=N)Nc1ccc(Cl)cc1
#
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
 PH3  PH3  1-(4-chlorophenyl)-3-hydroxyguanidine  ligand  20  12  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PH3
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
 PH3  CL   CL  CL    0  -0.136  -0.2892  -0.1892  -4.1276
 PH3  C1   C   CR6   0   0.342   0.6728  -0.0966   0.2888
 PH3  C2   C   CR16  0  -0.332   1.5529   0.4508  -0.6468
 PH3  C3   C   CR16  0  -0.203   1.2696   0.4168  -2.0013
 PH3  C4   C   CR6   0  -0.059   0.0839  -0.1545  -2.4341
 PH3  C5   C   CR16  0  -0.205  -0.8034  -0.7040  -1.5232
 PH3  C6   C   CR16  0  -0.300  -0.5066  -0.6873  -0.1697
 PH3  CZ   C   C     0   0.551   0.2680  -0.0226   2.7696
 PH3  NH1  N   NH1   0  -0.398  -1.0257   0.4056   2.5260
 PH3  NH2  N   N     0  -0.668   0.6620  -0.3344   3.9378
 PH3  OH   O   OH1   0  -0.550  -1.7523   0.7084   3.6546
 PH3  H2   H   HCR6  0   0.278   2.4747   0.9108  -0.3130
 PH3  H3   H   HCR6  0   0.281   1.9683   0.8447  -2.7075
 PH3  H5   H   HCR6  0   0.281  -1.7223  -1.1634  -1.8612
 PH3  H6   H   HCR6  0   0.281  -1.1994  -1.1471   0.5201
 PH3  HNE  H   HNH1  0   0.409   2.0431  -0.0785   1.8054
 PH3  HN1  H   HNH1  0   0.396  -1.1057   1.1619   1.8574
 PH3  HN2  H   H     0   0.327   1.5962  -0.7258   3.9050
 PH3  HO   H   HOH1  0   0.471  -2.4249   0.0208   3.7089
 PH3  NE   N   NH1   0  -0.765   1.0504  -0.0865   1.6312

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
 PH3  CL   C4   single    1.734  0.020  1.734
 PH3  C1   C2   aromatic  1.396  0.020  1.396
 PH3  C1   C6   aromatic  1.396  0.020  1.396
 PH3  C1   NE   single    1.395  0.020  1.395
 PH3  C2   C3   aromatic  1.384  0.020  1.384
 PH3  C2   H2   single    0.930  0.020  1.080
 PH3  C3   C4   aromatic  1.385  0.020  1.385
 PH3  C3   H3   single    0.930  0.020  1.080
 PH3  C4   C5   aromatic  1.385  0.020  1.385
 PH3  C5   C6   aromatic  1.386  0.020  1.386
 PH3  C5   H5   single    0.930  0.020  1.080
 PH3  C6   H6   single    0.930  0.020  1.080
 PH3  NE   CZ   single    1.383  0.020  1.383
 PH3  NE   HNE  single    0.860  0.020  1.020
 PH3  CZ   NH1  single    1.384  0.020  1.384
 PH3  CZ   NH2  double    1.272  0.020  1.272
 PH3  NH1  OH   single    1.376  0.020  1.376
 PH3  NH1  HN1  single    0.890  0.020  1.040
 PH3  NH2  HN2  single    0.890  0.020  1.040
 PH3  OH   HO   single    0.850  0.020  0.980

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
 PH3  NE   C1   C6   123.22  3.000
 PH3  NE   C1   C2   118.14  3.000
 PH3  C6   C1   C2   118.56  3.000
 PH3  H2   C2   C3   119.10  3.000
 PH3  H2   C2   C1   119.77  3.000
 PH3  C3   C2   C1   121.14  3.000
 PH3  H3   C3   C4   120.79  3.000
 PH3  H3   C3   C2   119.80  3.000
 PH3  C4   C3   C2   119.40  3.000
 PH3  C5   C4   C3   120.42  3.000
 PH3  C5   C4   CL   119.76  3.000
 PH3  C3   C4   CL   119.83  3.000
 PH3  H5   C5   C6   119.50  3.000
 PH3  H5   C5   C4   120.48  3.000
 PH3  C6   C5   C4   120.02  3.000
 PH3  H6   C6   C5   118.76  3.000
 PH3  H6   C6   C1   120.79  3.000
 PH3  C5   C6   C1   120.45  3.000
 PH3  NH2  CZ   NH1  121.80  3.000
 PH3  NH2  CZ   NE   124.73  3.000
 PH3  NH1  CZ   NE   113.47  3.000
 PH3  HN1  NH1  OH   109.61  3.000
 PH3  HN1  NH1  CZ   114.90  3.000
 PH3  OH   NH1  CZ   114.66  3.000
 PH3  HN2  NH2  CZ   110.52  3.000
 PH3  HO   OH   NH1  104.94  3.000
 PH3  HNE  NE   CZ   114.50  3.000
 PH3  HNE  NE   C1   115.66  3.000
 PH3  CZ   NE   C1   129.76  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
 PH3  CONST_01  C4   C3   C2  C1     0.00  0.0  0
 PH3  CONST_02  C4   C5   C6  C1     0.00  0.0  0
 PH3  CONST_03  C5   C6   C1  C2     0.00  0.0  0
 PH3  CONST_04  C5   C4   C3  C2     0.00  0.0  0
 PH3  CONST_05  C6   C1   C2  C3     0.00  0.0  0
 PH3  CONST_06  C6   C5   C4  C3     0.00  0.0  0
 PH3  CONST_07  C2   C3   C4  CL   180.00  0.0  0
 PH3  CONST_08  C6   C5   C4  CL   180.00  0.0  0
 PH3  CONST_09  NE   C1   C2  C3   180.00  0.0  0
 PH3  CONST_10  NE   C1   C6  C5   180.00  0.0  0
 PH3  CONST_11  H3   C3   C2  C1   180.00  0.0  0
 PH3  CONST_12  H5   C5   C6  C1   180.00  0.0  0
 PH3  CONST_13  H6   C6   C1  C2   180.00  0.0  0
 PH3  CONST_14  H2   C2   C3  C4   180.00  0.0  0
 PH3  CONST_20  OH   NH1  CZ  NE   180.00  0.0  0
 PH3  CONST_21  OH   NH1  CZ  NH2    0.00  0.0  0
 PH3  CONST_23  HN2  NH2  CZ  NE     0.00  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
 PH3  plan-1  CL   0.020
 PH3  plan-1  C1   0.020
 PH3  plan-1  C2   0.020
 PH3  plan-1  C3   0.020
 PH3  plan-1  C4   0.020
 PH3  plan-1  C5   0.020
 PH3  plan-1  C6   0.020
 PH3  plan-1  H2   0.020
 PH3  plan-1  H3   0.020
 PH3  plan-1  H5   0.020
 PH3  plan-1  H6   0.020
 PH3  plan-1  NE   0.020
 PH3  plan-2  C1   0.020
 PH3  plan-2  CZ   0.020
 PH3  plan-2  NH1  0.020
 PH3  plan-2  NH2  0.020
 PH3  plan-2  OH   0.020
 PH3  plan-2  HNE  0.020
 PH3  plan-2  HN1  0.020
 PH3  plan-2  HN2  0.020
 PH3  plan-2  NE   0.020

