# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 23:17:49 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: [(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(/C)=C/CC(C\C=C(/C)CCC=C(C)C)([P](O)(O)=O)[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
 749  749  '[(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)'  ligand  63  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_749
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
 749  CAA   C  CH3    0  -0.720   6.8159  -1.1841   1.1912
 749  CAB   C  CH3    0  -0.704   7.7130  -3.0789  -0.2081
 749  CAC   C  CH3    0  -0.707  -5.2658  -4.2878   1.2645
 749  CAD   C  CH3    0  -0.758  -3.4629  -2.5522   1.6076
 749  CAE   C  CH3    0  -0.744   0.8339  -2.4393   0.7382
 749  CAF   C  CH3    0  -0.772  -3.1999   0.8141  -3.0949
 749  OAG   O  O      0  -0.929  -1.6207   3.1701   1.7494
 749  OAH   O  OP    -1  -0.928   1.5315   3.3660   1.0537
 749  OAI   O  OP    -1  -0.875  -2.6456   0.9533   1.0820
 749  OAJ   O  OP    -1  -0.899  -2.7653   2.9422  -0.5374
 749  OAK   O  O      0  -0.922   0.1521   4.3494  -0.8882
 749  OAL   O  OP    -1  -0.931   1.9941   2.6659  -1.3501
 749  CAM   C  C1     0  -0.254   5.2944  -2.9703   0.2876
 749  CAN   C  C1     0  -0.265  -5.0391  -2.4154  -0.3403
 749  CAO   C  C1     0  -0.262   1.5106  -0.0656   0.2395
 749  CAP   C  C1     0  -0.201  -1.3937  -0.0931  -1.6350
 749  CAQ   C  CH2    0  -0.487   3.9960  -2.4584   0.8270
 749  CAR   C  CH2    0  -0.523  -4.4399  -1.1850  -0.9473
 749  CAS   C  CH2    0  -0.521   0.2840   0.6275   0.7450
 749  CAT   C  CH2    0  -0.464  -0.5493   1.1359  -1.5964
 749  CAU   C  CH2    0  -0.475   3.0943  -1.8859  -0.2791
 749  CAV   C  CH2    0  -0.485  -3.3578  -1.5057  -2.0000
 749  CAW   C  C      0   0.078   6.5114  -2.4370   0.4246
 749  CAX   C  C      0   0.087  -4.6162  -3.0272   0.7703
 749  CAY   C  C      0   0.090   1.7721  -1.3779   0.2358
 749  CAZ   C  C      0   0.094  -2.5475  -0.2704  -2.2773
 749  CBA   C  CT     0  -0.545  -0.3073   1.7071  -0.1838
 749  PBB   P  P      0   1.227  -1.9525   2.2406   0.5670
 749  PBC   P  P      0   1.205   0.9141   3.1333  -0.3373
 749  HAA   H  HCH3   0   0.232   7.5310  -1.3877   1.9923
 749  HAAA  H  HCH3   0   0.234   7.2896  -0.4451   0.5394
 749  HAAB  H  HCH3   0   0.239   5.9398  -0.7188   1.6374
 749  HAB   H  HCH3   0   0.228   8.4597  -3.3405   0.5468
 749  HABA  H  HCH3   0   0.234   7.4551  -3.9851  -0.7562
 749  HABB  H  HCH3   0   0.229   8.2046  -2.3914  -0.9016
 749  HAC   H  HCH3   0   0.225  -4.5438  -5.1075   1.3174
 749  HACA  H  HCH3   0   0.225  -5.6574  -4.1580   2.2775
 749  HACB  H  HCH3   0   0.231  -6.0900  -4.6073   0.6260
 749  HAD   H  HCH3   0   0.218  -3.7588  -2.4801   2.6585
 749  HADA  H  HCH3   0   0.221  -2.6486  -3.2828   1.5739
 749  HADB  H  HCH3   0   0.286  -3.0573  -1.5871   1.3045
 749  HAE   H  HCH3   0   0.217   0.7209  -3.2373  -0.0016
 749  HAEA  H  HCH3   0   0.228   1.2061  -2.9161   1.6497
 749  HAEB  H  HCH3   0   0.242  -0.1581  -2.0501   0.9598
 749  HAF   H  HCH3   0   0.209  -2.6149   1.0805  -3.9792
 749  HAFA  H  HCH3   0   0.209  -4.1884   0.5143  -3.4491
 749  HAFB  H  HCH3   0   0.262  -3.3038   1.7122  -2.4825
 749  HAM   H  H      0   0.217   5.2130  -3.8755  -0.3114
 749  HAN   H  H      0   0.207  -5.8644  -2.8724  -0.8834
 749  HAO   H  H      0   0.210   2.2625   0.5897  -0.1927
 749  HAP   H  H      0   0.193  -1.0369  -0.9234  -1.0309
 749  HAQ   H  HCH2   0   0.228   3.4743  -3.2810   1.3264
 749  HAQA  H  HCH2   0   0.229   4.1469  -1.6890   1.5862
 749  HAR   H  HCH2   0   0.204  -5.2288  -0.5862  -1.4137
 749  HARA  H  HCH2   0   0.293  -3.9625  -0.5472  -0.1992
 749  HAS   H  HCH2   0   0.227  -0.4969  -0.0950   0.9847
 749  HASA  H  HCH2   0   0.196   0.5318   1.1355   1.6820
 749  HAT   H  HCH2   0   0.182   0.4291   0.9161  -2.0377
 749  HATA  H  HCH2   0   0.195  -0.9998   1.9196  -2.2065
 749  HAU   H  HCH2   0   0.223   3.6315  -1.0759  -0.7797
 749  HAUA  H  HCH2   0   0.209   2.9319  -2.6657  -1.0337
 749  HAV   H  HCH2   0   0.210  -2.7094  -2.2844  -1.5897
 749  HAVA  H  HCH2   0   0.197  -3.8178  -1.9173  -2.9061

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
 749  CAA  CAW   single  1.500  0.020  1.500
 749  CAA  HAA   single  0.970  0.020  1.090
 749  CAA  HAAA  single  0.970  0.020  1.090
 749  CAA  HAAB  single  0.970  0.020  1.090
 749  CAB  CAW   single  1.502  0.020  1.502
 749  CAB  HAB   single  0.970  0.020  1.090
 749  CAB  HABA  single  0.970  0.020  1.090
 749  CAB  HABB  single  0.970  0.020  1.090
 749  CAX  CAC   single  1.502  0.020  1.502
 749  CAC  HAC   single  0.970  0.020  1.090
 749  CAC  HACA  single  0.970  0.020  1.090
 749  CAC  HACB  single  0.970  0.020  1.090
 749  CAX  CAD   single  1.502  0.020  1.502
 749  CAD  HAD   single  0.970  0.020  1.090
 749  CAD  HADA  single  0.970  0.020  1.090
 749  CAD  HADB  single  0.970  0.020  1.090
 749  CAY  CAE   single  1.503  0.020  1.503
 749  CAE  HAE   single  0.970  0.020  1.090
 749  CAE  HAEA  single  0.970  0.020  1.090
 749  CAE  HAEB  single  0.970  0.020  1.090
 749  CAZ  CAF   single  1.507  0.020  1.507
 749  CAF  HAF   single  0.970  0.020  1.090
 749  CAF  HAFA  single  0.970  0.020  1.090
 749  CAF  HAFB  single  0.970  0.020  1.090
 749  OAG  PBB   deloc   1.540  0.020  1.540
 749  PBC  OAH   deloc   1.540  0.020  1.540
 749  PBB  OAI   deloc   1.550  0.020  1.550
 749  PBB  OAJ   deloc   1.540  0.020  1.540
 749  OAK  PBC   deloc   1.537  0.020  1.537
 749  PBC  OAL   deloc   1.553  0.020  1.553
 749  CAW  CAM   double  1.336  0.020  1.336
 749  CAM  CAQ   single  1.496  0.020  1.496
 749  CAM  HAM   single  0.930  0.020  1.080
 749  CAR  CAN   single  1.497  0.020  1.497
 749  CAN  CAX   double  1.337  0.020  1.337
 749  CAN  HAN   single  0.930  0.020  1.080
 749  CAO  CAS   single  1.497  0.020  1.497
 749  CAO  CAY   double  1.338  0.020  1.338
 749  CAO  HAO   single  0.930  0.020  1.080
 749  CAT  CAP   single  1.492  0.020  1.492
 749  CAP  CAZ   double  1.332  0.020  1.332
 749  CAP  HAP   single  0.930  0.020  1.080
 749  CAQ  CAU   single  1.538  0.020  1.538
 749  CAQ  HAQ   single  0.970  0.020  1.090
 749  CAQ  HAQA  single  0.970  0.020  1.090
 749  CAV  CAR   single  1.543  0.020  1.543
 749  CAR  HAR   single  0.970  0.020  1.090
 749  CAR  HARA  single  0.970  0.020  1.090
 749  CAS  CBA   single  1.542  0.020  1.542
 749  CAS  HAS   single  0.970  0.020  1.090
 749  CAS  HASA  single  0.970  0.020  1.090
 749  CBA  CAT   single  1.543  0.020  1.543
 749  CAT  HAT   single  0.970  0.020  1.090
 749  CAT  HATA  single  0.970  0.020  1.090
 749  CAU  CAY   single  1.507  0.020  1.507
 749  CAU  HAU   single  0.970  0.020  1.090
 749  CAU  HAUA  single  0.970  0.020  1.090
 749  CAZ  CAV   single  1.503  0.020  1.503
 749  CAV  HAV   single  0.970  0.020  1.090
 749  CAV  HAVA  single  0.970  0.020  1.090
 749  PBB  CBA   single  1.885  0.020  1.885
 749  PBC  CBA   single  1.884  0.020  1.884

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
 749  HAAB  CAA  HAAA  107.72  3.000
 749  HAAB  CAA  HAA   107.82  3.000
 749  HAAA  CAA  HAA   106.23  3.000
 749  HAAB  CAA  CAW   113.79  3.000
 749  HAAA  CAA  CAW   110.35  3.000
 749  HAA   CAA  CAW   110.60  3.000
 749  HABB  CAB  HABA  108.07  3.000
 749  HABB  CAB  HAB   106.34  3.000
 749  HABA  CAB  HAB   108.04  3.000
 749  HABB  CAB  CAW   110.99  3.000
 749  HABA  CAB  CAW   112.20  3.000
 749  HAB   CAB  CAW   110.96  3.000
 749  HACB  CAC  HACA  107.85  3.000
 749  HACB  CAC  HAC   107.91  3.000
 749  HACA  CAC  HAC   106.29  3.000
 749  HACB  CAC  CAX   112.35  3.000
 749  HACA  CAC  CAX   111.11  3.000
 749  HAC   CAC  CAX   111.07  3.000
 749  HADB  CAD  HADA  107.80  3.000
 749  HADB  CAD  HAD   108.02  3.000
 749  HADA  CAD  HAD   105.94  3.000
 749  HADB  CAD  CAX   114.25  3.000
 749  HADA  CAD  CAX   110.06  3.000
 749  HAD   CAD  CAX   110.40  3.000
 749  HAEB  CAE  HAEA  107.23  3.000
 749  HAEB  CAE  HAE   107.72  3.000
 749  HAEA  CAE  HAE   106.30  3.000
 749  HAEB  CAE  CAY   112.60  3.000
 749  HAEA  CAE  CAY   111.96  3.000
 749  HAE   CAE  CAY   110.71  3.000
 749  HAFB  CAF  HAFA  108.76  3.000
 749  HAFB  CAF  HAF   107.71  3.000
 749  HAFA  CAF  HAF   106.80  3.000
 749  HAFB  CAF  CAZ   109.20  3.000
 749  HAFA  CAF  CAZ   111.73  3.000
 749  HAF   CAF  CAZ   112.49  3.000
 749  HAM   CAM  CAW   117.17  3.000
 749  HAM   CAM  CAQ   114.71  3.000
 749  CAW   CAM  CAQ   128.10  3.000
 749  HAN   CAN  CAX   117.53  3.000
 749  HAN   CAN  CAR   116.50  3.000
 749  CAX   CAN  CAR   125.91  3.000
 749  HAO   CAO  CAY   117.06  3.000
 749  HAO   CAO  CAS   114.96  3.000
 749  CAY   CAO  CAS   127.96  3.000
 749  HAP   CAP  CAZ   116.77  3.000
 749  HAP   CAP  CAT   115.42  3.000
 749  CAZ   CAP  CAT   127.76  3.000
 749  HAQA  CAQ  HAQ   106.16  3.000
 749  HAQA  CAQ  CAU   108.60  3.000
 749  HAQ   CAQ  CAU   109.18  3.000
 749  HAQA  CAQ  CAM   111.84  3.000
 749  HAQ   CAQ  CAM   108.72  3.000
 749  CAU   CAQ  CAM   112.14  3.000
 749  HARA  CAR  HAR   106.69  3.000
 749  HARA  CAR  CAV   106.38  3.000
 749  HAR   CAR  CAV   109.17  3.000
 749  HARA  CAR  CAN   112.14  3.000
 749  HAR   CAR  CAN   109.50  3.000
 749  CAV   CAR  CAN   112.73  3.000
 749  HASA  CAS  HAS   106.35  3.000
 749  HASA  CAS  CBA   106.11  3.000
 749  HAS   CAS  CBA   108.76  3.000
 749  HASA  CAS  CAO   108.58  3.000
 749  HAS   CAS  CAO   110.75  3.000
 749  CBA   CAS  CAO   115.79  3.000
 749  HATA  CAT  HAT   106.72  3.000
 749  HATA  CAT  CBA   108.12  3.000
 749  HAT   CAT  CBA   107.64  3.000
 749  HATA  CAT  CAP   110.11  3.000
 749  HAT   CAT  CAP   109.25  3.000
 749  CBA   CAT  CAP   114.68  3.000
 749  HAUA  CAU  HAU   106.52  3.000
 749  HAUA  CAU  CAY   110.17  3.000
 749  HAU   CAU  CAY   109.74  3.000
 749  HAUA  CAU  CAQ   108.48  3.000
 749  HAU   CAU  CAQ   108.49  3.000
 749  CAY   CAU  CAQ   113.22  3.000
 749  HAVA  CAV  HAV   106.95  3.000
 749  HAVA  CAV  CAZ   112.47  3.000
 749  HAV   CAV  CAZ   109.56  3.000
 749  HAVA  CAV  CAR   110.34  3.000
 749  HAV   CAV  CAR   107.93  3.000
 749  CAZ   CAV  CAR   109.46  3.000
 749  CAM   CAW  CAB   121.00  3.000
 749  CAM   CAW  CAA   124.81  3.000
 749  CAB   CAW  CAA   114.19  3.000
 749  CAN   CAX  CAD   124.15  3.000
 749  CAN   CAX  CAC   121.39  3.000
 749  CAD   CAX  CAC   114.46  3.000
 749  CAU   CAY  CAO   120.20  3.000
 749  CAU   CAY  CAE   115.07  3.000
 749  CAO   CAY  CAE   124.73  3.000
 749  CAV   CAZ  CAP   119.16  3.000
 749  CAV   CAZ  CAF   117.27  3.000
 749  CAP   CAZ  CAF   122.73  3.000
 749  PBC   CBA  PBB   112.58  3.000
 749  PBC   CBA  CAT   107.90  3.000
 749  PBB   CBA  CAT   109.42  3.000
 749  PBC   CBA  CAS   109.30  3.000
 749  PBB   CBA  CAS   107.03  3.000
 749  CAT   CBA  CAS   110.64  3.000
 749  CBA   PBB  OAJ   107.68  3.000
 749  CBA   PBB  OAI   106.70  3.000
 749  OAJ   PBB  OAI   112.37  3.000
 749  CBA   PBB  OAG   106.77  3.000
 749  OAJ   PBB  OAG   112.91  3.000
 749  OAI   PBB  OAG   110.03  3.000
 749  CBA   PBC  OAL   106.03  3.000
 749  CBA   PBC  OAK   107.86  3.000
 749  OAL   PBC  OAK   110.44  3.000
 749  CBA   PBC  OAH   107.50  3.000
 749  OAL   PBC  OAH   110.85  3.000
 749  OAK   PBC  OAH   113.77  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
 749  Var_01  CAQ  CAM  CAW  CAA     0.87   0.0  2
 749  Var_02  CAR  CAN  CAX  CAC  -177.86   0.0  2
 749  Var_03  CAS  CAO  CAY  CAE     1.11   0.0  2
 749  Var_04  CAT  CAP  CAZ  CAF    -0.39   0.0  2
 749  Var_05  CAQ  CAU  CAY  CAE   -68.55  30.0  2
 749  Var_06  CAR  CAV  CAZ  CAF   -73.67  30.0  3
 749  Var_07  CAS  CBA  PBB  OAG    76.93  30.0  3
 749  Var_08  CAY  CAU  CAQ  CAM   179.32  30.0  3
 749  Var_09  CAZ  CAV  CAR  CAN  -164.31  30.0  2
 749  Var_10  CAW  CAM  CAQ  CAU   108.13  30.0  1
 749  Var_11  CAX  CAN  CAR  CAV    91.78  30.0  3
 749  Var_12  CBA  CAS  CAO  CAY  -133.91  30.0  3
 749  Var_13  CBA  CAT  CAP  CAZ   121.08  30.0  2
 749  Var_14  HAB  CAB  CAW  CAA    59.04  30.0  3
 749  Var_15  HAA  CAA  CAW  CAB   -59.10  30.0  3
 749  Var_16  HAD  CAD  CAX  CAC   -52.27  30.0  3
 749  Var_17  HAC  CAC  CAX  CAD   -58.36  30.0  3
 749  Var_18  HAE  CAE  CAY  CAO   130.14  30.0  3
 749  Var_19  HAF  CAF  CAZ  CAP    66.27  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
 749  plan-1  CAA  0.020
 749  plan-1  CAB  0.020
 749  plan-1  CAM  0.020
 749  plan-1  CAQ  0.020
 749  plan-1  CAW  0.020
 749  plan-1  HAM  0.020
 749  plan-2  CAC  0.020
 749  plan-2  CAD  0.020
 749  plan-2  CAN  0.020
 749  plan-2  CAR  0.020
 749  plan-2  CAX  0.020
 749  plan-2  HAN  0.020
 749  plan-3  CAE  0.020
 749  plan-3  CAO  0.020
 749  plan-3  CAS  0.020
 749  plan-3  CAU  0.020
 749  plan-3  CAY  0.020
 749  plan-3  HAO  0.020
 749  plan-4  CAF  0.020
 749  plan-4  CAP  0.020
 749  plan-4  CAT  0.020
 749  plan-4  CAV  0.020
 749  plan-4  CAZ  0.020
 749  plan-4  HAP  0.020

