# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 13:15:28 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: {ethane-1,2-diylbis[imino(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)CC(=O)NCCNC(=O)C[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
 EOP  EOP  '{ethane-1,2-diylbis[imino(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)'  ligand  32  18  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EOP
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
 EOP  OAD   O  OH1   0  -0.733   6.2961   0.4238   1.0545
 EOP  PAR   P  P     0   1.320   5.2014   0.5758  -0.1102
 EOP  OAH   O  OH1   0  -0.661   4.3641   1.9134   0.1956
 EOP  OAG   O  O     0  -0.716   5.7294   0.6226  -1.4911
 EOP  CAL   C  CH2   0  -0.871   4.1016  -0.7986   0.3089
 EOP  CAP   C  C     0   0.556   2.7852  -0.6722  -0.4310
 EOP  OAB   O  O     0  -0.463   2.7531  -0.5070  -1.6405
 EOP  NAN   N  NH1   0  -0.625   1.6951  -0.7617   0.3428
 EOP  CAJ   C  CH2   0  -0.262   0.3398  -0.6795  -0.1525
 EOP  CAI   C  CH2   0  -0.293  -0.5360  -1.7180   0.5447
 EOP  NAM   N  NH1   0  -0.657  -1.9045  -1.6663   0.0894
 EOP  CAO   C  C     0   0.478  -2.8008  -0.7911   0.5665
 EOP  OAA   O  O     0  -0.284  -2.5398   0.0388   1.4231
 EOP  CAK   C  CH2   0  -0.851  -4.1920  -0.9226  -0.0159
 EOP  PAQ   P  P     0   1.329  -4.8994   0.7014  -0.3784
 EOP  OAF   O  OH1   0  -0.707  -6.2840   0.2423  -1.0532
 EOP  OAE   O  OH1   0  -0.732  -5.2792   1.4164   1.0048
 EOP  OAC   O  O     0  -0.696  -4.0422   1.5960  -1.1890
 EOP  HAD   H  HOH1  0   0.493   7.0924   0.9555   0.9166
 EOP  HAH   H  HOH1  0   0.516   4.0404   2.0083   1.1010
 EOP  HAL1  H  HCH2  0   0.338   4.5887  -1.7255  -0.0045
 EOP  HAL2  H  HCH2  0   0.269   3.9766  -0.8505   1.3917
 EOP  HAN   H  HNH1  0   0.366   1.8182  -0.8513   1.3390
 EOP  HAJ1  H  HCH2  0   0.228  -0.0641   0.3232   0.0088
 EOP  HAJ2  H  HCH2  0   0.265   0.3463  -0.8644  -1.2252
 EOP  HAI1  H  HCH2  0   0.246  -0.1540  -2.7172   0.3385
 EOP  HAI2  H  HCH2  0   0.227  -0.5071  -1.5751   1.6265
 EOP  HAM   H  HNH1  0   0.373  -2.1814  -2.3070  -0.6357
 EOP  HAK1  H  HCH2  0   0.268  -4.1991  -1.5063  -0.9380
 EOP  HAK2  H  HCH2  0   0.303  -4.8260  -1.4545   0.6993
 EOP  HAF   H  HOH1  0   0.500  -6.7974   0.9679  -1.4348
 EOP  HAE   H  HOH1  0   0.476  -5.8421   0.9041   1.5997

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
 EOP  OAD  PAR   single  1.606  0.020  1.606
 EOP  OAD  HAD   single  0.850  0.020  0.980
 EOP  PAR  OAH   single  1.607  0.020  1.607
 EOP  PAR  OAG   double  1.479  0.020  1.479
 EOP  PAR  CAL   single  1.809  0.020  1.809
 EOP  OAH  HAH   single  0.850  0.020  0.980
 EOP  CAL  CAP   single  1.515  0.020  1.515
 EOP  CAL  HAL1  single  0.970  0.020  1.090
 EOP  CAL  HAL2  single  0.970  0.020  1.090
 EOP  CAP  OAB   double  1.221  0.020  1.221
 EOP  CAP  NAN   single  1.340  0.020  1.340
 EOP  NAN  CAJ   single  1.445  0.020  1.445
 EOP  NAN  HAN   single  0.860  0.020  1.020
 EOP  CAJ  CAI   single  1.527  0.020  1.527
 EOP  CAJ  HAJ1  single  0.970  0.020  1.090
 EOP  CAJ  HAJ2  single  0.970  0.020  1.090
 EOP  CAI  NAM   single  1.443  0.020  1.443
 EOP  CAI  HAI1  single  0.970  0.020  1.090
 EOP  CAI  HAI2  single  0.970  0.020  1.090
 EOP  NAM  CAO   single  1.341  0.020  1.341
 EOP  NAM  HAM   single  0.860  0.020  1.020
 EOP  CAO  OAA   double  1.221  0.020  1.221
 EOP  CAO  CAK   single  1.514  0.020  1.514
 EOP  CAK  PAQ   single  1.808  0.020  1.808
 EOP  CAK  HAK1  single  0.970  0.020  1.090
 EOP  CAK  HAK2  single  0.970  0.020  1.090
 EOP  PAQ  OAF   single  1.607  0.020  1.607
 EOP  PAQ  OAE   single  1.603  0.020  1.603
 EOP  PAQ  OAC   double  1.481  0.020  1.481
 EOP  OAF  HAF   single  0.850  0.020  0.980
 EOP  OAE  HAE   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
 EOP  HAD   OAD  PAR   113.94  3.000
 EOP  CAL   PAR  OAG   117.21  3.000
 EOP  CAL   PAR  OAH   105.75  3.000
 EOP  OAG   PAR  OAH   109.70  3.000
 EOP  CAL   PAR  OAD   100.05  3.000
 EOP  OAG   PAR  OAD   115.90  3.000
 EOP  OAH   PAR  OAD   107.21  3.000
 EOP  HAH   OAH  PAR   115.76  3.000
 EOP  HAL2  CAL  HAL1  107.18  3.000
 EOP  HAL2  CAL  CAP   112.89  3.000
 EOP  HAL1  CAL  CAP   108.53  3.000
 EOP  HAL2  CAL  PAR   109.61  3.000
 EOP  HAL1  CAL  PAR   107.87  3.000
 EOP  CAP   CAL  PAR   110.58  3.000
 EOP  NAN   CAP  OAB   124.03  3.000
 EOP  NAN   CAP  CAL   114.79  3.000
 EOP  OAB   CAP  CAL   121.18  3.000
 EOP  HAN   NAN  CAJ   117.28  3.000
 EOP  HAN   NAN  CAP   118.52  3.000
 EOP  CAJ   NAN  CAP   124.14  3.000
 EOP  HAJ2  CAJ  HAJ1  107.67  3.000
 EOP  HAJ2  CAJ  CAI   109.75  3.000
 EOP  HAJ1  CAJ  CAI   110.15  3.000
 EOP  HAJ2  CAJ  NAN   108.81  3.000
 EOP  HAJ1  CAJ  NAN   110.37  3.000
 EOP  CAI   CAJ  NAN   110.04  3.000
 EOP  HAI2  CAI  HAI1  107.36  3.000
 EOP  HAI2  CAI  NAM   109.45  3.000
 EOP  HAI1  CAI  NAM   107.80  3.000
 EOP  HAI2  CAI  CAJ   110.39  3.000
 EOP  HAI1  CAI  CAJ   109.65  3.000
 EOP  NAM   CAI  CAJ   112.06  3.000
 EOP  HAM   NAM  CAO   119.21  3.000
 EOP  HAM   NAM  CAI   117.73  3.000
 EOP  CAO   NAM  CAI   123.04  3.000
 EOP  CAK   CAO  OAA   121.70  3.000
 EOP  CAK   CAO  NAM   114.89  3.000
 EOP  OAA   CAO  NAM   123.40  3.000
 EOP  HAK2  CAK  HAK1  106.77  3.000
 EOP  HAK2  CAK  PAQ   109.94  3.000
 EOP  HAK1  CAK  PAQ   107.97  3.000
 EOP  HAK2  CAK  CAO   108.87  3.000
 EOP  HAK1  CAK  CAO   112.18  3.000
 EOP  PAQ   CAK  CAO   111.01  3.000
 EOP  OAC   PAQ  OAE   109.89  3.000
 EOP  OAC   PAQ  OAF   116.20  3.000
 EOP  OAE   PAQ  OAF   106.60  3.000
 EOP  OAC   PAQ  CAK   115.21  3.000
 EOP  OAE   PAQ  CAK   108.69  3.000
 EOP  OAF   PAQ  CAK    99.48  3.000
 EOP  HAF   OAF  PAQ   114.12  3.000
 EOP  HAE   OAE  PAQ   115.65  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
 EOP  CONST_01  CAJ  NAN  CAP  CAL   180.00   0.0  0
 EOP  CONST_02  CAJ  NAN  CAP  OAB     0.00   0.0  0
 EOP  CONST_03  OAA  CAO  NAM  CAI     0.00   0.0  0
 EOP  CONST_04  CAK  CAO  NAM  CAI   180.00   0.0  0
 EOP  CONST_05  HAN  NAN  CAP  CAL     0.00   0.0  0
 EOP  CONST_06  HAM  NAM  CAO  OAA   180.00   0.0  0
 EOP  Var_01    CAP  CAL  PAR  OAD   165.64  30.0  3
 EOP  Var_02    OAB  CAP  CAL  PAR    51.53  30.0  3
 EOP  Var_03    CAI  CAJ  NAN  CAP   138.62  30.0  3
 EOP  Var_04    NAM  CAI  CAJ  NAN   179.52  30.0  3
 EOP  Var_05    CAO  NAM  CAI  CAJ   -82.40  30.0  3
 EOP  Var_06    PAQ  CAK  CAO  NAM  -137.64  30.0  3
 EOP  Var_07    OAF  PAQ  CAK  CAO   176.40  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
 EOP  plan-1  CAL  0.020
 EOP  plan-1  CAP  0.020
 EOP  plan-1  OAB  0.020
 EOP  plan-1  NAN  0.020
 EOP  plan-1  CAJ  0.020
 EOP  plan-1  HAN  0.020
 EOP  plan-2  CAI  0.020
 EOP  plan-2  NAM  0.020
 EOP  plan-2  CAO  0.020
 EOP  plan-2  OAA  0.020
 EOP  plan-2  CAK  0.020
 EOP  plan-2  HAM  0.020

