# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:43:32 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: (6E,11E)-heptadeca-6,11-diene-9,9-diylbis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC\C=C\CC(C\C=C\CCCCC)([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
 SC0  SC0  '(6E,11E)-heptadeca-6,11-diene-9,9-diylbis(phosphonic acid)'  ligand  55  25  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SC0
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
 SC0  CAA   C  CH3    0  -0.662   7.7914   2.9058   0.1822
 SC0  CAM   C  CH2    0  -0.416   6.6071   2.0340   0.5768
 SC0  CAS   C  CH2    0  -0.405   6.3012   0.9458  -0.4455
 SC0  CAU   C  CH2    0  -0.413   5.1239   0.0621  -0.0540
 SC0  CAO   C  CH2    0  -0.478   4.7483  -0.9593  -1.1299
 SC0  CAI   C  C1     0  -0.205   3.5111  -1.7093  -0.7437
 SC0  CAK   C  C1     0  -0.168   2.2939  -1.3844  -1.1628
 SC0  CAQ   C  CH2    0  -0.460   1.0264  -2.0010  -0.6784
 SC0  CAW   C  CT     0  -0.542   0.0011  -1.0400  -0.0293
 SC0  PAX   P  P      0   1.223   0.8770  -0.0535   1.3058
 SC0  OAE   O  OP    -1  -0.929   1.7102  -1.1025   2.0743
 SC0  OAF   O  OP    -1  -0.894   1.7263   1.0325   0.6272
 SC0  OAC   O  O      0  -0.916  -0.1978   0.5626   2.2312
 SC0  PAY   P  P      0   1.221  -0.8729  -0.0879  -1.3914
 SC0  OAG   O  OP    -1  -0.929  -1.6922  -1.1642  -2.1369
 SC0  OAH   O  OP    -1  -0.895  -1.7374   1.0069  -0.7459
 SC0  OAD   O  O      0  -0.916   0.2033   0.5138  -2.3240
 SC0  CAR   C  CH2    0  -0.461  -1.0260  -1.9827   0.6420
 SC0  CAL   C  C1     0  -0.164  -2.2853  -1.3483   1.1238
 SC0  CAJ   C  C1     0  -0.209  -3.5129  -1.6904   0.7506
 SC0  CAP   C  CH2    0  -0.478  -4.7335  -0.9189   1.1471
 SC0  CAV   C  CH2    0  -0.417  -5.1686   0.0381   0.0340
 SC0  CAT   C  CH2    0  -0.406  -6.2472   1.0176   0.4795
 SC0  CAN   C  CH2    0  -0.416  -6.7121   1.9579  -0.6256
 SC0  CAB   C  CH3    0  -0.659  -7.7473   2.9674  -0.1479
 SC0  HAA1  H  HCH3   0   0.214   7.6203   3.3911  -0.7808
 SC0  HAA2  H  HCH3   0   0.224   7.9776   3.6900   0.9174
 SC0  HAA3  H  HCH3   0   0.214   8.7047   2.3143   0.0922
 SC0  HAM1  H  HCH2   0   0.206   6.8002   1.5743   1.5512
 SC0  HAM2  H  HCH2   0   0.208   5.7189   2.6597   0.7096
 SC0  HAS1  H  HCH2   0   0.198   6.0968   1.4147  -1.4152
 SC0  HAS2  H  HCH2   0   0.197   7.1941   0.3272  -0.5949
 SC0  HAU1  H  HCH2   0   0.188   5.3598  -0.4631   0.8786
 SC0  HAU2  H  HCH2   0   0.240   4.2315   0.6584   0.1597
 SC0  HAO1  H  HCH2   0   0.200   4.5783  -0.4291  -2.0732
 SC0  HAO2  H  HCH2   0   0.194   5.5928  -1.6369  -1.3049
 SC0  HAI   H  H      0   0.176   3.6203  -2.4600   0.0360
 SC0  HAK   H  H      0   0.200   2.1653  -0.5900  -1.8897
 SC0  HAQ1  H  HCH2   0   0.167   0.5226  -2.5008  -1.5180
 SC0  HAQ2  H  HCH2   0   0.171   1.2775  -2.7904   0.0387
 SC0  HAR1  H  HCH2   0   0.174  -1.2865  -2.7826  -0.0592
 SC0  HAR2  H  HCH2   0   0.164  -0.5219  -2.4701   1.4893
 SC0  HAL   H  H      0   0.200  -2.1411  -0.5259   1.8154
 SC0  HAJ   H  H      0   0.176  -3.6471  -2.4761   0.0096
 SC0  HAP1  H  HCH2   0   0.195  -5.5684  -1.5806   1.4067
 SC0  HAP2  H  HCH2   0   0.200  -4.5140  -0.3337   2.0467
 SC0  HAV1  H  HCH2   0   0.241  -4.2757   0.5677  -0.3134
 SC0  HAV2  H  HCH2   0   0.188  -5.5340  -0.5409  -0.8221
 SC0  HAT1  H  HCH2   0   0.198  -7.1107   0.4666   0.8705
 SC0  HAT2  H  HCH2   0   0.199  -5.8657   1.6108   1.3185
 SC0  HAN1  H  HCH2   0   0.206  -5.8475   2.4864  -1.0392
 SC0  HAN2  H  HCH2   0   0.207  -7.1280   1.3697  -1.4495
 SC0  HAB1  H  HCH3   0   0.213  -8.6295   2.4650   0.2537
 SC0  HAB2  H  HCH3   0   0.214  -7.3426   3.6020   0.6430
 SC0  HAB3  H  HCH3   0   0.223  -8.0781   3.6194  -0.9576

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
 SC0  CAA  CAM   single  1.523  0.020  1.523
 SC0  CAA  HAA1  single  0.970  0.020  1.090
 SC0  CAA  HAA2  single  0.970  0.020  1.090
 SC0  CAA  HAA3  single  0.970  0.020  1.090
 SC0  CAM  CAS   single  1.524  0.020  1.524
 SC0  CAM  HAM1  single  0.970  0.020  1.090
 SC0  CAM  HAM2  single  0.970  0.020  1.090
 SC0  CAS  CAU   single  1.523  0.020  1.523
 SC0  CAS  HAS1  single  0.970  0.020  1.090
 SC0  CAS  HAS2  single  0.970  0.020  1.090
 SC0  CAU  CAO   single  1.530  0.020  1.530
 SC0  CAU  HAU1  single  0.970  0.020  1.090
 SC0  CAU  HAU2  single  0.970  0.020  1.090
 SC0  CAO  CAI   single  1.497  0.020  1.497
 SC0  CAO  HAO1  single  0.970  0.020  1.090
 SC0  CAO  HAO2  single  0.970  0.020  1.090
 SC0  CAI  CAK   double  1.328  0.020  1.328
 SC0  CAI  HAI   single  0.930  0.020  1.080
 SC0  CAK  CAQ   single  1.490  0.020  1.490
 SC0  CAK  HAK   single  0.930  0.020  1.080
 SC0  CAQ  CAW   single  1.548  0.020  1.548
 SC0  CAQ  HAQ1  single  0.970  0.020  1.090
 SC0  CAQ  HAQ2  single  0.970  0.020  1.090
 SC0  CAW  CAR   single  1.547  0.020  1.547
 SC0  CAW  PAX   single  1.877  0.020  1.877
 SC0  CAW  PAY   single  1.878  0.020  1.878
 SC0  PAX  OAE   deloc   1.544  0.020  1.544
 SC0  PAX  OAF   deloc   1.537  0.020  1.537
 SC0  PAX  OAC   deloc   1.546  0.020  1.546
 SC0  PAY  OAG   deloc   1.545  0.020  1.545
 SC0  PAY  OAH   deloc   1.537  0.020  1.537
 SC0  PAY  OAD   deloc   1.546  0.020  1.546
 SC0  CAR  CAL   single  1.490  0.020  1.490
 SC0  CAR  HAR1  single  0.970  0.020  1.090
 SC0  CAR  HAR2  single  0.970  0.020  1.090
 SC0  CAL  CAJ   double  1.328  0.020  1.328
 SC0  CAL  HAL   single  0.930  0.020  1.080
 SC0  CAJ  CAP   single  1.497  0.020  1.497
 SC0  CAJ  HAJ   single  0.930  0.020  1.080
 SC0  CAP  CAV   single  1.531  0.020  1.531
 SC0  CAP  HAP1  single  0.970  0.020  1.090
 SC0  CAP  HAP2  single  0.970  0.020  1.090
 SC0  CAV  CAT   single  1.524  0.020  1.524
 SC0  CAV  HAV1  single  0.970  0.020  1.090
 SC0  CAV  HAV2  single  0.970  0.020  1.090
 SC0  CAT  CAN   single  1.524  0.020  1.524
 SC0  CAT  HAT1  single  0.970  0.020  1.090
 SC0  CAT  HAT2  single  0.970  0.020  1.090
 SC0  CAN  CAB   single  1.523  0.020  1.523
 SC0  CAN  HAN1  single  0.970  0.020  1.090
 SC0  CAN  HAN2  single  0.970  0.020  1.090
 SC0  CAB  HAB1  single  0.970  0.020  1.090
 SC0  CAB  HAB2  single  0.970  0.020  1.090
 SC0  CAB  HAB3  single  0.970  0.020  1.090

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
 SC0  HAA3  CAA  HAA2  107.60  3.000
 SC0  HAA3  CAA  HAA1  107.41  3.000
 SC0  HAA2  CAA  HAA1  107.56  3.000
 SC0  HAA3  CAA  CAM   111.20  3.000
 SC0  HAA2  CAA  CAM   111.70  3.000
 SC0  HAA1  CAA  CAM   111.17  3.000
 SC0  HAM2  CAM  HAM1  105.97  3.000
 SC0  HAM2  CAM  CAS   109.07  3.000
 SC0  HAM1  CAM  CAS   109.44  3.000
 SC0  HAM2  CAM  CAA   109.59  3.000
 SC0  HAM1  CAM  CAA   109.51  3.000
 SC0  CAS   CAM  CAA   113.02  3.000
 SC0  HAS2  CAS  HAS1  105.82  3.000
 SC0  HAS2  CAS  CAU   109.70  3.000
 SC0  HAS1  CAS  CAU   109.35  3.000
 SC0  HAS2  CAS  CAM   109.32  3.000
 SC0  HAS1  CAS  CAM   108.99  3.000
 SC0  CAU   CAS  CAM   113.39  3.000
 SC0  HAU2  CAU  HAU1  105.69  3.000
 SC0  HAU2  CAU  CAO   107.51  3.000
 SC0  HAU1  CAU  CAO   109.34  3.000
 SC0  HAU2  CAU  CAS   111.37  3.000
 SC0  HAU1  CAU  CAS   109.29  3.000
 SC0  CAO   CAU  CAS   113.35  3.000
 SC0  HAO2  CAO  HAO1  106.33  3.000
 SC0  HAO2  CAO  CAI   111.59  3.000
 SC0  HAO1  CAO  CAI   109.65  3.000
 SC0  HAO2  CAO  CAU   109.60  3.000
 SC0  HAO1  CAO  CAU   108.69  3.000
 SC0  CAI   CAO  CAU   110.84  3.000
 SC0  HAI   CAI  CAK   119.15  3.000
 SC0  HAI   CAI  CAO   116.59  3.000
 SC0  CAK   CAI  CAO   123.61  3.000
 SC0  HAK   CAK  CAQ   114.84  3.000
 SC0  HAK   CAK  CAI   119.97  3.000
 SC0  CAQ   CAK  CAI   125.16  3.000
 SC0  HAQ2  CAQ  HAQ1  106.11  3.000
 SC0  HAQ2  CAQ  CAW   108.95  3.000
 SC0  HAQ1  CAQ  CAW   107.40  3.000
 SC0  HAQ2  CAQ  CAK   108.41  3.000
 SC0  HAQ1  CAQ  CAK   109.24  3.000
 SC0  CAW   CAQ  CAK   116.28  3.000
 SC0  CAR   CAW  PAY   108.34  3.000
 SC0  PAY   CAW  PAX   117.82  3.000
 SC0  CAR   CAW  PAX   108.75  3.000
 SC0  PAY   CAW  CAQ   108.60  3.000
 SC0  PAX   CAW  CAQ   108.39  3.000
 SC0  CAR   CAW  CAQ   104.09  3.000
 SC0  OAC   PAX  OAF   111.53  3.000
 SC0  OAC   PAX  OAE   110.35  3.000
 SC0  OAF   PAX  OAE   113.68  3.000
 SC0  OAC   PAX  CAW   108.10  3.000
 SC0  OAF   PAX  CAW   108.38  3.000
 SC0  OAE   PAX  CAW   104.40  3.000
 SC0  OAD   PAY  OAH   111.57  3.000
 SC0  OAD   PAY  OAG   110.45  3.000
 SC0  OAH   PAY  OAG   113.62  3.000
 SC0  OAD   PAY  CAW   108.12  3.000
 SC0  OAH   PAY  CAW   108.56  3.000
 SC0  OAG   PAY  CAW   104.10  3.000
 SC0  HAR2  CAR  HAR1  106.18  3.000
 SC0  HAR2  CAR  CAL   109.09  3.000
 SC0  HAR1  CAR  CAL   108.48  3.000
 SC0  HAR2  CAR  CAW   107.46  3.000
 SC0  HAR1  CAR  CAW   108.97  3.000
 SC0  CAL   CAR  CAW   116.22  3.000
 SC0  HAL   CAL  CAJ   119.84  3.000
 SC0  HAL   CAL  CAR   114.64  3.000
 SC0  CAJ   CAL  CAR   125.50  3.000
 SC0  HAJ   CAJ  CAP   116.86  3.000
 SC0  HAJ   CAJ  CAL   119.43  3.000
 SC0  CAP   CAJ  CAL   123.12  3.000
 SC0  HAP2  CAP  HAP1  106.29  3.000
 SC0  HAP2  CAP  CAV   108.67  3.000
 SC0  HAP1  CAP  CAV   109.45  3.000
 SC0  HAP2  CAP  CAJ   109.23  3.000
 SC0  HAP1  CAP  CAJ   111.87  3.000
 SC0  CAV   CAP  CAJ   111.17  3.000
 SC0  HAV2  CAV  HAV1  106.24  3.000
 SC0  HAV2  CAV  CAT   109.38  3.000
 SC0  HAV1  CAV  CAT   111.05  3.000
 SC0  HAV2  CAV  CAP   109.41  3.000
 SC0  HAV1  CAV  CAP   107.54  3.000
 SC0  CAT   CAV  CAP   112.98  3.000
 SC0  HAT2  CAT  HAT1  105.85  3.000
 SC0  HAT2  CAT  CAN   109.11  3.000
 SC0  HAT1  CAT  CAN   109.17  3.000
 SC0  HAT2  CAT  CAV   108.99  3.000
 SC0  HAT1  CAT  CAV   109.80  3.000
 SC0  CAN   CAT  CAV   113.62  3.000
 SC0  HAN2  CAN  HAN1  105.97  3.000
 SC0  HAN2  CAN  CAB   109.52  3.000
 SC0  HAN1  CAN  CAB   109.60  3.000
 SC0  HAN2  CAN  CAT   109.29  3.000
 SC0  HAN1  CAN  CAT   109.33  3.000
 SC0  CAB   CAN  CAT   112.90  3.000
 SC0  HAB3  CAB  HAB2  107.61  3.000
 SC0  HAB3  CAB  HAB1  107.64  3.000
 SC0  HAB2  CAB  HAB1  107.49  3.000
 SC0  HAB3  CAB  CAN   111.69  3.000
 SC0  HAB2  CAB  CAN   111.13  3.000
 SC0  HAB1  CAB  CAN   111.08  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
 SC0  Var_01  CAQ   CAK  CAI  CAO  -172.41   0.0  2
 SC0  Var_02  CAP   CAJ  CAL  CAR  -172.85   0.0  2
 SC0  Var_03  CAU   CAS  CAM  CAA   179.58  30.0  3
 SC0  Var_04  CAO   CAU  CAS  CAM   175.50  30.0  3
 SC0  Var_05  CAI   CAO  CAU  CAS  -174.74  30.0  3
 SC0  Var_06  CAK   CAI  CAO  CAU    96.39  30.0  3
 SC0  Var_07  CAW   CAQ  CAK  CAI   120.48  30.0  3
 SC0  Var_08  CAR   CAW  CAQ  CAK  -167.72  30.0  3
 SC0  Var_09  CAL   CAR  CAW  CAQ  -168.33  30.0  3
 SC0  Var_10  OAE   PAX  CAW  CAQ   -45.10  30.0  3
 SC0  Var_11  OAG   PAY  CAW  CAQ    66.85  30.0  3
 SC0  Var_12  CAJ   CAL  CAR  CAW   122.47  30.0  3
 SC0  Var_13  CAV   CAP  CAJ  CAL    98.00  30.0  3
 SC0  Var_14  CAT   CAV  CAP  CAJ  -169.72  30.0  3
 SC0  Var_15  CAN   CAT  CAV  CAP  -178.78  30.0  3
 SC0  Var_16  CAB   CAN  CAT  CAV  -177.60  30.0  3
 SC0  Var_17  HAA1  CAA  CAM  CAS    58.61  30.0  3
 SC0  Var_18  HAB1  CAB  CAN  CAT   -58.89  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
 SC0  plan-1  CAO  0.020
 SC0  plan-1  CAI  0.020
 SC0  plan-1  CAK  0.020
 SC0  plan-1  CAQ  0.020
 SC0  plan-1  HAI  0.020
 SC0  plan-1  HAK  0.020
 SC0  plan-2  CAR  0.020
 SC0  plan-2  CAL  0.020
 SC0  plan-2  CAJ  0.020
 SC0  plan-2  CAP  0.020
 SC0  plan-2  HAL  0.020
 SC0  plan-2  HAJ  0.020

