# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 12:03:59 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  67  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  -0.719   7.4279  -0.9944   1.3668
 749  CAB   C  CH3   0  -0.706   8.5229  -2.4888  -0.3451
 749  CAC   C  CH3   0  -0.704  -7.1966  -3.6729   0.8542
 749  CAD   C  CH3   0  -0.717  -5.3565  -2.3359   1.9489
 749  CAE   C  CH3   0  -0.737   1.5488  -2.3647  -0.1534
 749  CAF   C  CH3   0  -0.738  -2.8795   0.1833  -3.1073
 749  OAG   O  O     0  -0.695  -1.3472   2.9977   1.8549
 749  OAH   O  OH1   0  -0.739   1.5760   3.3609   0.8657
 749  OAI   O  OH1   0  -0.741  -2.0516   0.4939   1.7265
 749  OAJ   O  OH1   0  -0.742  -2.6972   2.1471  -0.1221
 749  OAK   O  O     0  -0.697  -0.1442   3.8401  -0.9430
 749  OAL   O  OH1   0  -0.735   1.8948   2.2930  -1.4412
 749  CAM   C  C1    0  -0.258   6.0746  -2.5881  -0.0245
 749  CAN   C  C1    0  -0.254  -5.8675  -2.0934  -0.4993
 749  CAO   C  C1    0  -0.263   2.1342  -0.0134   0.5154
 749  CAP   C  C1    0  -0.288  -1.5072  -0.5252  -1.1121
 749  CAQ   C  CH2   0  -0.491   4.7209  -2.2619   0.5255
 749  CAR   C  CH2   0  -0.507  -4.8230  -1.0742  -0.8324
 749  CAS   C  CH2   0  -0.520   0.7920   0.3877   1.0493
 749  CAT   C  CH2   0  -0.493  -0.4097   0.4870  -1.2365
 749  CAU   C  CH2   0  -0.485   3.8885  -1.4344  -0.4661
 749  CAV   C  CH2   0  -0.470  -3.6182  -1.6964  -1.5593
 749  CAW   C  C     0   0.083   7.2489  -2.0517   0.3182
 749  CAX   C  C     0   0.085  -6.1093  -2.6507   0.6903
 749  CAY   C  C     0   0.114   2.4780  -1.1989   0.0055
 749  CAZ   C  C     0   0.049  -2.5817  -0.6580  -1.9003
 749  CBA   C  CT    0  -0.640  -0.0656   1.2468   0.0751
 749  PBB   P  P     0   1.409  -1.5704   1.8295   0.9737
 749  PBC   P  P     0   1.405   0.7788   2.8116  -0.4124
 749  HAA   H  HCH3  0   0.235   7.9322  -0.1217   0.9445
 749  HAAA  H  HCH3  0   0.238   6.4929  -0.6538   1.8067
 749  HAAB  H  HCH3  0   0.235   8.0671  -1.3555   2.1769
 749  HAB   H  HCH3  0   0.231   9.2194  -2.9081   0.3860
 749  HABA  H  HCH3  0   0.236   8.3505  -3.2414  -1.1140
 749  HABB  H  HCH3  0   0.230   9.0356  -1.6421  -0.8086
 749  HAC   H  HCH3  0   0.231  -6.7971  -4.6153   1.2379
 749  HACA  H  HCH3  0   0.231  -7.9444  -3.3376   1.5779
 749  HACB  H  HCH3  0   0.236  -7.7078  -3.8796  -0.0858
 749  HAD   H  HCH3  0   0.236  -6.0275  -1.9293   2.7100
 749  HADA  H  HCH3  0   0.237  -4.9253  -3.2463   2.3723
 749  HADB  H  HCH3  0   0.232  -4.5458  -1.6246   1.8067
 749  HAE   H  HCH3  0   0.245   1.3638  -2.5566  -1.2135
 749  HAEA  H  HCH3  0   0.248   1.9846  -3.2780   0.2570
 749  HAEB  H  HCH3  0   0.239   0.5813  -2.2230   0.3236
 749  HAF   H  HCH3  0   0.260  -2.8605  -0.4405  -4.0041
 749  HAFA  H  HCH3  0   0.246  -3.8822   0.6138  -3.0557
 749  HAFB  H  HCH3  0   0.248  -2.1748   0.9979  -3.2615
 749  HOAH  H  HOH1  0   0.495   2.3920   2.9013   1.1003
 749  HOAI  H  HOH1  0   0.496  -2.6691   0.6623   2.4524
 749  HOAJ  H  HOH1  0   0.489  -2.9484   1.3765  -0.6534
 749  HOAL  H  HOH1  0   0.497   2.2121   2.9823  -2.0419
 749  HAM   H  H     0   0.222   6.0762  -3.3352  -0.8153
 749  HAN   H  H     0   0.224  -6.4726  -2.4242  -1.3407
 749  HAO   H  H     0   0.220   2.9170   0.7383   0.5632
 749  HAP   H  H     0   0.247  -1.4154  -1.2352  -0.2968
 749  HAQ   H  HCH2  0   0.235   4.1969  -3.1952   0.7510
 749  HAQA  H  HCH2  0   0.237   4.7865  -1.7166   1.4684
 749  HAR   H  HCH2  0   0.240  -5.2726  -0.3039  -1.4662
 749  HARA  H  HCH2  0   0.232  -4.4637  -0.5653   0.0651
 749  HAS   H  HCH2  0   0.280   0.2209  -0.4980   1.3222
 749  HASA  H  HCH2  0   0.274   0.9322   0.9402   1.9827
 749  HAT   H  HCH2  0   0.291   0.5092  -0.0097  -1.5596
 749  HATA  H  HCH2  0   0.271  -0.6467   1.2016  -2.0252
 749  HAU   H  HCH2  0   0.239   4.3944  -0.4807  -0.6339
 749  HAUA  H  HCH2  0   0.233   3.8663  -1.9508  -1.4317
 749  HAV   H  HCH2  0   0.244  -3.1827  -2.4647  -0.9164
 749  HAVA  H  HCH2  0   0.238  -3.9641  -2.1987  -2.4681

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  1.501  0.020  1.501
 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  1.501  0.020  1.501
 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  1.500  0.020  1.500
 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  1.499  0.020  1.499
 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  1.501  0.020  1.501
 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   double  1.480  0.020  1.480
 749  PBC  OAH   single  1.603  0.020  1.603
 749  OAH  HOAH  single  0.850  0.020  0.980
 749  PBB  OAI   single  1.607  0.020  1.607
 749  OAI  HOAI  single  0.850  0.020  0.980
 749  PBB  OAJ   single  1.603  0.020  1.603
 749  OAJ  HOAJ  single  0.850  0.020  0.980
 749  OAK  PBC   double  1.480  0.020  1.480
 749  PBC  OAL   single  1.604  0.020  1.604
 749  OAL  HOAL  single  0.850  0.020  0.980
 749  CAW  CAM   double  1.336  0.020  1.336
 749  CAM  CAQ   single  1.497  0.020  1.497
 749  CAM  HAM   single  0.930  0.020  1.080
 749  CAR  CAN   single  1.497  0.020  1.497
 749  CAN  CAX   double  1.336  0.020  1.336
 749  CAN  HAN   single  0.930  0.020  1.080
 749  CAO  CAS   single  1.499  0.020  1.499
 749  CAO  CAY   double  1.335  0.020  1.335
 749  CAO  HAO   single  0.930  0.020  1.080
 749  CAT  CAP   single  1.498  0.020  1.498
 749  CAP  CAZ   double  1.339  0.020  1.339
 749  CAP  HAP   single  0.930  0.020  1.080
 749  CAQ  CAU   single  1.537  0.020  1.537
 749  CAQ  HAQ   single  0.970  0.020  1.090
 749  CAQ  HAQA  single  0.970  0.020  1.090
 749  CAV  CAR   single  1.538  0.020  1.538
 749  CAR  HAR   single  0.970  0.020  1.090
 749  CAR  HARA  single  0.970  0.020  1.090
 749  CAS  CBA   single  1.556  0.020  1.556
 749  CAS  HAS   single  0.970  0.020  1.090
 749  CAS  HASA  single  0.970  0.020  1.090
 749  CBA  CAT   single  1.554  0.020  1.554
 749  CAT  HAT   single  0.970  0.020  1.090
 749  CAT  HATA  single  0.970  0.020  1.090
 749  CAU  CAY   single  1.506  0.020  1.506
 749  CAU  HAU   single  0.970  0.020  1.090
 749  CAU  HAUA  single  0.970  0.020  1.090
 749  CAZ  CAV   single  1.506  0.020  1.506
 749  CAV  HAV   single  0.970  0.020  1.090
 749  CAV  HAVA  single  0.970  0.020  1.090
 749  PBB  CBA   single  1.847  0.020  1.847
 749  PBC  CBA   single  1.844  0.020  1.844

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  107.84  3.000
 749  HAAB  CAA  HAA   106.28  3.000
 749  HAAA  CAA  HAA   107.62  3.000
 749  HAAB  CAA  CAW   110.79  3.000
 749  HAAA  CAA  CAW   113.63  3.000
 749  HAA   CAA  CAW   110.36  3.000
 749  HABB  CAB  HABA  108.06  3.000
 749  HABB  CAB  HAB   106.37  3.000
 749  HABA  CAB  HAB   107.93  3.000
 749  HABB  CAB  CAW   111.10  3.000
 749  HABA  CAB  CAW   112.24  3.000
 749  HAB   CAB  CAW   110.91  3.000
 749  HACB  CAC  HACA  107.96  3.000
 749  HACB  CAC  HAC   108.09  3.000
 749  HACA  CAC  HAC   106.38  3.000
 749  HACB  CAC  CAX   112.01  3.000
 749  HACA  CAC  CAX   111.03  3.000
 749  HAC   CAC  CAX   111.14  3.000
 749  HADB  CAD  HADA  107.54  3.000
 749  HADB  CAD  HAD   107.78  3.000
 749  HADA  CAD  HAD   106.40  3.000
 749  HADB  CAD  CAX   113.68  3.000
 749  HADA  CAD  CAX   110.38  3.000
 749  HAD   CAD  CAX   110.75  3.000
 749  HAEB  CAE  HAEA  107.40  3.000
 749  HAEB  CAE  HAE   107.31  3.000
 749  HAEA  CAE  HAE   106.57  3.000
 749  HAEB  CAE  CAY   113.79  3.000
 749  HAEA  CAE  CAY   111.30  3.000
 749  HAE   CAE  CAY   110.13  3.000
 749  HAFB  CAF  HAFA  107.82  3.000
 749  HAFB  CAF  HAF   107.45  3.000
 749  HAFA  CAF  HAF   106.25  3.000
 749  HAFB  CAF  CAZ   113.89  3.000
 749  HAFA  CAF  CAZ   111.41  3.000
 749  HAF   CAF  CAZ   109.66  3.000
 749  HOAH  OAH  PBC   116.79  3.000
 749  HOAI  OAI  PBB   113.44  3.000
 749  HOAJ  OAJ  PBB   113.54  3.000
 749  HOAL  OAL  PBC   113.32  3.000
 749  HAM   CAM  CAW   117.46  3.000
 749  HAM   CAM  CAQ   114.71  3.000
 749  CAW   CAM  CAQ   127.81  3.000
 749  HAN   CAN  CAX   117.47  3.000
 749  HAN   CAN  CAR   115.03  3.000
 749  CAX   CAN  CAR   127.49  3.000
 749  HAO   CAO  CAY   116.46  3.000
 749  HAO   CAO  CAS   116.38  3.000
 749  CAY   CAO  CAS   127.15  3.000
 749  HAP   CAP  CAZ   116.44  3.000
 749  HAP   CAP  CAT   116.27  3.000
 749  CAZ   CAP  CAT   127.29  3.000
 749  HAQA  CAQ  HAQ   106.09  3.000
 749  HAQA  CAQ  CAU   108.72  3.000
 749  HAQ   CAQ  CAU   109.45  3.000
 749  HAQA  CAQ  CAM   111.84  3.000
 749  HAQ   CAQ  CAM   108.85  3.000
 749  CAU   CAQ  CAM   111.72  3.000
 749  HARA  CAR  HAR   106.44  3.000
 749  HARA  CAR  CAV   108.60  3.000
 749  HAR   CAR  CAV   109.44  3.000
 749  HARA  CAR  CAN   111.34  3.000
 749  HAR   CAR  CAN   108.75  3.000
 749  CAV   CAR  CAN   112.10  3.000
 749  HASA  CAS  HAS   105.33  3.000
 749  HASA  CAS  CBA   109.03  3.000
 749  HAS   CAS  CBA   108.48  3.000
 749  HASA  CAS  CAO   108.93  3.000
 749  HAS   CAS  CAO   109.95  3.000
 749  CBA   CAS  CAO   114.71  3.000
 749  HATA  CAT  HAT   105.46  3.000
 749  HATA  CAT  CBA   109.77  3.000
 749  HAT   CAT  CBA   106.58  3.000
 749  HATA  CAT  CAP   110.10  3.000
 749  HAT   CAT  CAP   109.47  3.000
 749  CBA   CAT  CAP   114.99  3.000
 749  HAUA  CAU  HAU   106.59  3.000
 749  HAUA  CAU  CAY   109.32  3.000
 749  HAU   CAU  CAY   110.20  3.000
 749  HAUA  CAU  CAQ   109.02  3.000
 749  HAU   CAU  CAQ   108.56  3.000
 749  CAY   CAU  CAQ   112.93  3.000
 749  HAVA  CAV  HAV   106.97  3.000
 749  HAVA  CAV  CAZ   110.23  3.000
 749  HAV   CAV  CAZ   110.10  3.000
 749  HAVA  CAV  CAR   109.30  3.000
 749  HAV   CAV  CAR   108.58  3.000
 749  CAZ   CAV  CAR   111.53  3.000
 749  CAM   CAW  CAB   121.04  3.000
 749  CAM   CAW  CAA   124.57  3.000
 749  CAB   CAW  CAA   114.38  3.000
 749  CAN   CAX  CAD   124.67  3.000
 749  CAN   CAX  CAC   120.82  3.000
 749  CAD   CAX  CAC   114.50  3.000
 749  CAU   CAY  CAO   119.97  3.000
 749  CAU   CAY  CAE   115.20  3.000
 749  CAO   CAY  CAE   124.83  3.000
 749  CAV   CAZ  CAP   119.16  3.000
 749  CAV   CAZ  CAF   115.59  3.000
 749  CAP   CAZ  CAF   125.23  3.000
 749  PBC   CBA  PBB   103.53  3.000
 749  PBC   CBA  CAT   107.05  3.000
 749  PBB   CBA  CAT   112.60  3.000
 749  PBC   CBA  CAS   112.43  3.000
 749  PBB   CBA  CAS   108.57  3.000
 749  CAT   CBA  CAS   112.36  3.000
 749  CBA   PBB  OAJ   107.61  3.000
 749  CBA   PBB  OAI   102.10  3.000
 749  OAJ   PBB  OAI   105.92  3.000
 749  CBA   PBB  OAG   114.57  3.000
 749  OAJ   PBB  OAG   110.89  3.000
 749  OAI   PBB  OAG   114.97  3.000
 749  CBA   PBC  OAL   102.35  3.000
 749  CBA   PBC  OAK   113.51  3.000
 749  OAL   PBC  OAK   115.38  3.000
 749  CBA   PBC  OAH   107.92  3.000
 749  OAL   PBC  OAH   106.03  3.000
 749  OAK   PBC  OAH   110.96  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     0.66   0.0  2
 749  Var_02  CAR  CAN  CAX  CAC  -179.54   0.0  2
 749  Var_03  CAS  CAO  CAY  CAE     1.32   0.0  2
 749  Var_04  CAT  CAP  CAZ  CAF     1.58   0.0  2
 749  Var_05  CAQ  CAU  CAY  CAE   -77.49  30.0  1
 749  Var_06  CAR  CAV  CAZ  CAF   -78.96  30.0  3
 749  Var_07  CAS  CBA  PBB  OAG    79.81  30.0  3
 749  Var_08  CAY  CAU  CAQ  CAM   174.69  30.0  3
 749  Var_09  CAZ  CAV  CAR  CAN   179.44  30.0  1
 749  Var_10  CAW  CAM  CAQ  CAU   105.71  30.0  2
 749  Var_11  CAX  CAN  CAR  CAV   102.96  30.0  3
 749  Var_12  CBA  CAS  CAO  CAY  -101.18  30.0  3
 749  Var_13  CBA  CAT  CAP  CAZ   130.35  30.0  1
 749  Var_14  HAB  CAB  CAW  CAA    60.38  30.0  3
 749  Var_15  HAA  CAA  CAW  CAB    56.33  30.0  3
 749  Var_16  HAD  CAD  CAX  CAC   -60.87  30.0  3
 749  Var_17  HAC  CAC  CAX  CAD   -58.26  30.0  3
 749  Var_18  HAE  CAE  CAY  CAO   111.78  30.0  3
 749  Var_19  HAF  CAF  CAZ  CAP   115.54  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

