# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:26:09 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: {[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O
#
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
 BWJ  BWJ  '{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)'  ligand  27  18  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BWJ
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
 BWJ  C11  C   CR16  0  -0.224  -3.7032   0.0718  -0.6161
 BWJ  C12  C   CR6   0  -0.028  -3.2365   1.1927   0.0567
 BWJ  C14  C   CR16  0  -0.304  -1.9017   1.3867   0.3415
 BWJ  O01  O   OH1   0  -0.732   0.6478  -1.8968   1.7454
 BWJ  P02  P   P     0   1.396   2.0038  -1.3437   1.0983
 BWJ  O03  O   OH1   0  -0.755   2.6369  -0.3047   2.1467
 BWJ  O04  O   O     0  -0.685   2.8552  -2.4637   0.6499
 BWJ  C05  C   CH1   0  -0.670   1.4608  -0.1560  -0.1931
 BWJ  C07  C   CR6   0   0.408  -0.9631   0.4213  -0.0506
 BWJ  C08  C   CR16  0  -0.295  -1.4061  -0.7255  -0.7165
 BWJ  C09  C   CR6   0  -0.030  -2.7566  -0.8661  -0.9883
 BWJ  CL1  CL  CL    0  -0.113  -3.2845  -2.2908  -1.8183
 BWJ  CL2  CL  CL    0  -0.114  -4.3774   2.3976   0.5495
 BWJ  P15  P   P     0   1.390   2.7512   0.9765  -0.8391
 BWJ  O16  O   O     0  -0.683   2.3722   1.6773  -2.0828
 BWJ  O17  O   OH1   0  -0.743   3.0159   2.0417   0.3282
 BWJ  O18  O   OH1   0  -0.734   4.0007  -0.0143  -0.8955
 BWJ  H1   H   HCR6  0   0.296  -4.7520  -0.0619  -0.8355
 BWJ  H2   H   HCR6  0   0.293  -1.5751   2.2801   0.8577
 BWJ  H3   H   HOH1  0   0.497   0.1003  -1.2569   2.2193
 BWJ  H4   H   HOH1  0   0.507   3.0614  -0.7030   2.9204
 BWJ  H5   H   HCH1  0   0.351   1.1734  -0.7581  -1.0602
 BWJ  H6   H   HNH1  0   0.409   0.5595   1.4562   0.8083
 BWJ  H7   H   HCR6  0   0.289  -0.7262  -1.5094  -1.0159
 BWJ  H8   H   HOH1  0   0.494   3.3482   1.6837   1.1643
 BWJ  H9   H   HOH1  0   0.507   4.7672   0.3205  -1.3838
 BWJ  N06  N   NH1   0  -0.727   0.3550   0.6423   0.2505

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
 BWJ  O04  P02  double    1.477  0.020  1.477
 BWJ  O03  P02  single    1.606  0.020  1.606
 BWJ  O16  P15  double    1.477  0.020  1.477
 BWJ  P02  O01  single    1.601  0.020  1.601
 BWJ  P02  C05  single    1.837  0.020  1.837
 BWJ  O18  P15  single    1.596  0.020  1.596
 BWJ  P15  C05  single    1.834  0.020  1.834
 BWJ  P15  O17  single    1.602  0.020  1.602
 BWJ  C05  N06  single    1.434  0.020  1.434
 BWJ  N06  C07  single    1.370  0.020  1.370
 BWJ  C07  C14  aromatic  1.402  0.020  1.402
 BWJ  C07  C08  aromatic  1.398  0.020  1.398
 BWJ  C14  C12  aromatic  1.379  0.020  1.379
 BWJ  C08  C09  aromatic  1.385  0.020  1.385
 BWJ  C12  C11  aromatic  1.388  0.020  1.388
 BWJ  C12  CL2  single    1.731  0.020  1.731
 BWJ  C09  C11  aromatic  1.384  0.020  1.384
 BWJ  C09  CL1  single    1.731  0.020  1.731
 BWJ  C11  H1   single    0.930  0.020  1.080
 BWJ  C14  H2   single    0.930  0.020  1.080
 BWJ  O01  H3   single    0.850  0.020  0.980
 BWJ  O03  H4   single    0.850  0.020  0.980
 BWJ  C05  H5   single    0.970  0.020  1.090
 BWJ  N06  H6   single    0.860  0.020  1.020
 BWJ  C08  H7   single    0.930  0.020  1.080
 BWJ  O17  H8   single    0.850  0.020  0.980
 BWJ  O18  H9   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
 BWJ  H1   C11  C09  121.73  3.000
 BWJ  H1   C11  C12  121.67  3.000
 BWJ  C09  C11  C12  116.60  3.000
 BWJ  CL2  C12  C14  118.78  3.000
 BWJ  CL2  C12  C11  118.59  3.000
 BWJ  C14  C12  C11  122.64  3.000
 BWJ  H2   C14  C07  119.97  3.000
 BWJ  H2   C14  C12  120.46  3.000
 BWJ  C07  C14  C12  119.57  3.000
 BWJ  H3   O01  P02  116.70  3.000
 BWJ  C05  P02  O04  116.58  3.000
 BWJ  C05  P02  O03   99.05  3.000
 BWJ  O04  P02  O03  117.49  3.000
 BWJ  C05  P02  O01  104.90  3.000
 BWJ  O03  P02  O01  107.07  3.000
 BWJ  O04  P02  O01  110.43  3.000
 BWJ  H4   O03  P02  115.37  3.000
 BWJ  H5   C05  P15  104.21  3.000
 BWJ  H5   C05  N06  110.43  3.000
 BWJ  P15  C05  N06  107.92  3.000
 BWJ  H5   C05  P02  106.20  3.000
 BWJ  N06  C05  P02  111.74  3.000
 BWJ  P15  C05  P02  116.03  3.000
 BWJ  C08  C07  N06  122.81  3.000
 BWJ  C08  C07  C14  119.06  3.000
 BWJ  N06  C07  C14  118.13  3.000
 BWJ  H7   C08  C09  119.07  3.000
 BWJ  H7   C08  C07  121.86  3.000
 BWJ  C09  C08  C07  119.07  3.000
 BWJ  CL1  C09  C08  118.36  3.000
 BWJ  CL1  C09  C11  118.57  3.000
 BWJ  C08  C09  C11  123.07  3.000
 BWJ  O18  P15  O17  108.01  3.000
 BWJ  O17  P15  O16  109.91  3.000
 BWJ  O18  P15  O16  117.76  3.000
 BWJ  O17  P15  C05  105.67  3.000
 BWJ  O18  P15  C05  100.37  3.000
 BWJ  O16  P15  C05  114.14  3.000
 BWJ  H8   O17  P15  116.11  3.000
 BWJ  H9   O18  P15  115.02  3.000
 BWJ  H6   N06  C07  116.56  3.000
 BWJ  H6   N06  C05  117.67  3.000
 BWJ  C07  N06  C05  125.74  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
 BWJ  CONST_01  C07  C14  C12  C11    0.00   0.0  0
 BWJ  CONST_02  C07  C08  C09  C11    0.00   0.0  0
 BWJ  CONST_03  C08  C07  C14  C12    0.00   0.0  0
 BWJ  CONST_04  C08  C09  C11  C12    0.00   0.0  0
 BWJ  CONST_05  C09  C08  C07  C14    0.00   0.0  0
 BWJ  CONST_06  C09  C11  C12  C14    0.00   0.0  0
 BWJ  CONST_07  N06  C07  C14  C12  180.00   0.0  0
 BWJ  CONST_08  CL1  C09  C11  C12  180.00   0.0  0
 BWJ  CONST_09  C09  C08  C07  N06  180.00   0.0  0
 BWJ  CONST_10  CL2  C12  C14  C07  180.00   0.0  0
 BWJ  CONST_11  CL1  C09  C08  C07  180.00   0.0  0
 BWJ  CONST_12  CL2  C12  C11  C09  180.00   0.0  0
 BWJ  CONST_13  H2   C14  C12  C11  180.00   0.0  0
 BWJ  CONST_14  H7   C08  C09  C11  180.00   0.0  0
 BWJ  CONST_15  H1   C11  C12  C14  180.00   0.0  0
 BWJ  CONST_16  C05  N06  C07  C14  180.00   0.0  0
 BWJ  CONST_17  C08  C07  N06  C05    0.00   0.0  0
 BWJ  CONST_18  H6   N06  C07  C14    0.00   0.0  0
 BWJ  Var_01    C07  N06  C05  P02  -99.03  30.0  3
 BWJ  Var_02    O16  P15  C05  P02  165.90  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
 BWJ  plan-1  C11  0.020
 BWJ  plan-1  C12  0.020
 BWJ  plan-1  C14  0.020
 BWJ  plan-1  C07  0.020
 BWJ  plan-1  C08  0.020
 BWJ  plan-1  C09  0.020
 BWJ  plan-1  CL1  0.020
 BWJ  plan-1  CL2  0.020
 BWJ  plan-1  H1   0.020
 BWJ  plan-1  H2   0.020
 BWJ  plan-1  H7   0.020
 BWJ  plan-1  N06  0.020
 BWJ  plan-2  C05  0.020
 BWJ  plan-2  C07  0.020
 BWJ  plan-2  H6   0.020
 BWJ  plan-2  N06  0.020

