# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 03:05:57 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  28  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  OP    -1  -0.889   6.0740   0.5965   0.8159
 EOP  PAR   P  P      0   1.178   4.8017   0.4787  -0.0231
 EOP  OAH   O  OP    -1  -0.881   3.7236   1.5255   0.3524
 EOP  OAG   O  O      0  -0.886   5.0324   0.3513  -1.5271
 EOP  CAL   C  CH2    0  -0.852   4.0255  -1.1455   0.5063
 EOP  CAP   C  C      0   0.507   2.6768  -1.4413  -0.1000
 EOP  OAB   O  O      0  -0.540   2.3546  -2.5565  -0.5115
 EOP  NAN   N  NH1    0  -0.650   1.8459  -0.3870  -0.1219
 EOP  CAJ   C  CH2    0  -0.307   0.4929  -0.4542  -0.6073
 EOP  CAI   C  CH2    0  -0.265  -0.4855  -0.8995   0.4770
 EOP  NAM   N  NH1    0  -0.654  -1.8345  -0.8675  -0.0311
 EOP  CAO   C  C      0   0.503  -2.8450  -1.5617   0.5249
 EOP  OAA   O  O      0  -0.541  -2.6797  -2.3634   1.4448
 EOP  CAK   C  CH2    0  -0.859  -4.1869  -1.2854  -0.0969
 EOP  PAQ   P  P      0   1.179  -4.5984   0.5443  -0.2090
 EOP  OAF   O  OP    -1  -0.890  -5.9545   0.6011  -0.9123
 EOP  OAE   O  OP    -1  -0.886  -4.6003   1.0514   1.2309
 EOP  OAC   O  O      0  -0.882  -3.4403   1.1109  -1.0658
 EOP  HAL1  H  HCH2   0   0.217   4.6960  -1.9806   0.2927
 EOP  HAL2  H  HCH2   0   0.230   3.8985  -1.1197   1.5946
 EOP  HAN   H  HNH1   0   0.396   2.2855   0.5165   0.1101
 EOP  HAJ1  H  HCH2   0   0.229   0.2167   0.5413  -0.9633
 EOP  HAJ2  H  HCH2   0   0.237   0.4260  -1.1313  -1.4617
 EOP  HAI1  H  HCH2   0   0.235  -0.2373  -1.9131   0.7935
 EOP  HAI2  H  HCH2   0   0.218  -0.3695  -0.2500   1.3531
 EOP  HAM   H  HNH1   0   0.391  -2.1494  -0.0483  -0.5735
 EOP  HAK1  H  HCH2   0   0.240  -4.1917  -1.6896  -1.1145
 EOP  HAK2  H  HCH2   0   0.221  -4.9547  -1.8190   0.4665

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   deloc   1.529  0.020  1.529
 EOP  PAR  OAH   deloc   1.549  0.020  1.549
 EOP  PAR  OAG   deloc   1.527  0.020  1.527
 EOP  PAR  CAL   single  1.876  0.020  1.876
 EOP  CAL  CAP   single  1.508  0.020  1.508
 EOP  CAL  HAL1  single  0.970  0.020  1.090
 EOP  CAL  HAL2  single  0.970  0.020  1.090
 EOP  CAP  OAB   double  1.232  0.020  1.232
 EOP  CAP  NAN   single  1.343  0.020  1.343
 EOP  NAN  CAJ   single  1.439  0.020  1.439
 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  1.442  0.020  1.442
 EOP  CAI  HAI1  single  0.970  0.020  1.090
 EOP  CAI  HAI2  single  0.970  0.020  1.090
 EOP  NAM  CAO   single  1.346  0.020  1.346
 EOP  NAM  HAM   single  0.890  0.020  1.040
 EOP  CAO  OAA   double  1.231  0.020  1.231
 EOP  CAO  CAK   single  1.505  0.020  1.505
 EOP  CAK  PAQ   single  1.879  0.020  1.879
 EOP  CAK  HAK1  single  0.970  0.020  1.090
 EOP  CAK  HAK2  single  0.970  0.020  1.090
 EOP  PAQ  OAF   deloc   1.529  0.020  1.529
 EOP  PAQ  OAE   deloc   1.527  0.020  1.527
 EOP  PAQ  OAC   deloc   1.548  0.020  1.548

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  CAL   PAR  OAG   105.56  3.000
 EOP  CAL   PAR  OAH   103.22  3.000
 EOP  OAG   PAR  OAH   113.60  3.000
 EOP  CAL   PAR  OAD   104.84  3.000
 EOP  OAG   PAR  OAD   114.92  3.000
 EOP  OAH   PAR  OAD   113.21  3.000
 EOP  HAL2  CAL  HAL1  106.46  3.000
 EOP  HAL2  CAL  CAP   107.47  3.000
 EOP  HAL1  CAL  CAP   108.69  3.000
 EOP  HAL2  CAL  PAR   107.92  3.000
 EOP  HAL1  CAL  PAR   110.66  3.000
 EOP  CAP   CAL  PAR   115.23  3.000
 EOP  NAN   CAP  OAB   122.94  3.000
 EOP  NAN   CAP  CAL   113.96  3.000
 EOP  OAB   CAP  CAL   123.09  3.000
 EOP  HAN   NAN  CAJ   121.17  3.000
 EOP  HAN   NAN  CAP   114.87  3.000
 EOP  CAJ   NAN  CAP   123.42  3.000
 EOP  HAJ2  CAJ  HAJ1  107.12  3.000
 EOP  HAJ2  CAJ  CAI   109.60  3.000
 EOP  HAJ1  CAJ  CAI   109.58  3.000
 EOP  HAJ2  CAJ  NAN   110.51  3.000
 EOP  HAJ1  CAJ  NAN   107.76  3.000
 EOP  CAI   CAJ  NAN   112.12  3.000
 EOP  HAI2  CAI  HAI1  107.13  3.000
 EOP  HAI2  CAI  NAM   111.55  3.000
 EOP  HAI1  CAI  NAM   109.62  3.000
 EOP  HAI2  CAI  CAJ   109.07  3.000
 EOP  HAI1  CAI  CAJ   109.35  3.000
 EOP  NAM   CAI  CAJ   110.05  3.000
 EOP  HAM   NAM  CAO   113.43  3.000
 EOP  HAM   NAM  CAI   119.24  3.000
 EOP  CAO   NAM  CAI   123.04  3.000
 EOP  CAK   CAO  OAA   123.23  3.000
 EOP  CAK   CAO  NAM   113.83  3.000
 EOP  OAA   CAO  NAM   122.93  3.000
 EOP  HAK2  CAK  HAK1  107.23  3.000
 EOP  HAK2  CAK  PAQ   110.66  3.000
 EOP  HAK1  CAK  PAQ   107.64  3.000
 EOP  HAK2  CAK  CAO   108.92  3.000
 EOP  HAK1  CAK  CAO   108.68  3.000
 EOP  PAQ   CAK  CAO   113.51  3.000
 EOP  OAC   PAQ  OAE   113.67  3.000
 EOP  OAC   PAQ  OAF   113.29  3.000
 EOP  OAE   PAQ  OAF   114.87  3.000
 EOP  OAC   PAQ  CAK   103.04  3.000
 EOP  OAE   PAQ  CAK   105.52  3.000
 EOP  OAF   PAQ  CAK   104.95  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  Var_01    CAP  CAL  PAR  OAD  174.95  30.0  3
 EOP  Var_02    OAB  CAP  CAL  PAR  138.20  30.0  3
 EOP  Var_03    CAI  CAJ  NAN  CAP   86.19  30.0  3
 EOP  Var_04    NAM  CAI  CAJ  NAN  176.27  30.0  3
 EOP  Var_05    CAO  NAM  CAI  CAJ  159.54  30.0  3
 EOP  Var_06    PAQ  CAK  CAO  NAM  -51.37  30.0  3
 EOP  Var_07    OAF  PAQ  CAK  CAO  177.72  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

