# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 01:57:20 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  59  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 PERFECT
;

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   9.1110   1.7886   0.2273
 SC0  CAM   C  CH2   0  -0.420   7.7403   1.3004   0.6750
 SC0  CAS   C  CH2   0  -0.407   6.9719   0.5982  -0.4379
 SC0  CAU   C  CH2   0  -0.421   5.6020   0.1015   0.0035
 SC0  CAO   C  CH2   0  -0.483   4.8495  -0.6359  -1.1050
 SC0  CAI   C  C1    0  -0.181   3.5476  -1.1895  -0.6254
 SC0  CAK   C  C1    0  -0.315   2.3515  -0.9171  -1.1465
 SC0  CAQ   C  CH2   0  -0.493   1.0784  -1.5348  -0.6513
 SC0  CAW   C  CT    0  -0.652   0.0100  -0.6009  -0.0037
 SC0  PAX   P  P     0   1.399   0.7393   0.4531   1.3117
 SC0  OAE   O  OH1   0  -0.737   1.5853  -0.6489   2.1129
 SC0  OAF   O  OH1   0  -0.742   1.7921   1.4427   0.6175
 SC0  OAC   O  O     0  -0.693  -0.2155   1.2410   2.1236
 SC0  PAY   P  P     0   1.399  -0.7162   0.4616  -1.3138
 SC0  OAG   O  OH1   0  -0.736  -1.5624  -0.6336  -2.1236
 SC0  OAH   O  OH1   0  -0.742  -1.7676   1.4499  -0.6164
 SC0  OAD   O  O     0  -0.692   0.2420   1.2524  -2.1194
 SC0  CAR   C  CH2   0  -0.492  -1.0601  -1.5368   0.6378
 SC0  CAL   C  C1    0  -0.317  -2.3336  -0.9198   1.1329
 SC0  CAJ   C  C1    0  -0.179  -3.5287  -1.1904   0.6086
 SC0  CAP   C  CH2   0  -0.484  -4.8316  -0.6378   1.0864
 SC0  CAV   C  CH2   0  -0.421  -5.5834   0.0981  -0.0235
 SC0  CAT   C  CH2   0  -0.407  -6.9541   0.5942   0.4159
 SC0  CAN   C  CH2   0  -0.420  -7.7223   1.2940  -0.6987
 SC0  CAB   C  CH3   0  -0.662  -9.0937   1.7818  -0.2528
 SC0  HAA1  H  HCH3  0   0.217   9.0247   2.5129  -0.5844
 SC0  HAA2  H  HCH3  0   0.226   9.6529   2.2688   1.0426
 SC0  HAA3  H  HCH3  0   0.216   9.7249   0.9616  -0.1351
 SC0  HAM1  H  HCH2  0   0.212   7.8516   0.6169   1.5222
 SC0  HAM2  H  HCH2  0   0.212   7.1520   2.1466   1.0432
 SC0  HAS1  H  HCH2  0   0.211   6.8568   1.2810  -1.2865
 SC0  HAS2  H  HCH2  0   0.210   7.5613  -0.2488  -0.8066
 SC0  HAU1  H  HCH2  0   0.219   5.7148  -0.5645   0.8651
 SC0  HAU2  H  HCH2  0   0.214   5.0009   0.9487   0.3516
 SC0  HAO1  H  HCH2  0   0.236   4.6891   0.0294  -1.9577
 SC0  HAO2  H  HCH2  0   0.238   5.4738  -1.4621  -1.4632
 SC0  HAI   H  H     0   0.247   3.6050  -1.8629   0.2273
 SC0  HAK   H  H     0   0.271   2.2842  -0.2529  -2.0030
 SC0  HAQ1  H  HCH2  0   0.281   0.5905  -2.0541  -1.4815
 SC0  HAQ2  H  HCH2  0   0.281   1.3128  -2.3102   0.0802
 SC0  HAR1  H  HCH2  0   0.282  -1.2943  -2.3083  -0.0979
 SC0  HAR2  H  HCH2  0   0.281  -0.5744  -2.0603   1.4667
 SC0  HAL   H  H     0   0.271  -2.2674  -0.2576   1.9910
 SC0  HAJ   H  H     0   0.248  -3.5840  -1.8621  -0.2455
 SC0  HAP1  H  HCH2  0   0.238  -5.4556  -1.4643   1.4443
 SC0  HAP2  H  HCH2  0   0.236  -4.6731   0.0282   1.9391
 SC0  HAV1  H  HCH2  0   0.214  -4.9824   0.9453  -0.3719
 SC0  HAV2  H  HCH2  0   0.219  -5.6948  -0.5689  -0.8846
 SC0  HAT1  H  HCH2  0   0.210  -7.5431  -0.2527   0.7855
 SC0  HAT2  H  HCH2  0   0.211  -6.8403   1.2784   1.2636
 SC0  HAN1  H  HCH2  0   0.212  -7.1344   2.1401  -1.0680
 SC0  HAN2  H  HCH2  0   0.212  -7.8324   0.6090  -1.5449
 SC0  HAB1  H  HCH3  0   0.216  -9.7072   0.9547   0.1103
 SC0  HAB2  H  HCH3  0   0.217  -9.0086   2.5073   0.5579
 SC0  HAB3  H  HCH3  0   0.226  -9.6354   2.2603  -1.0693
 SC0  HAE   H  HOH1  0   0.499   1.9042  -0.3490   2.9761
 SC0  HAF   H  HOH1  0   0.489   2.4408   0.9957   0.0496
 SC0  HAG   H  HOH1  0   0.498  -1.8706  -0.3300  -2.9895
 SC0  HAH   H  HOH1  0   0.489  -2.4137   1.0034  -0.0453

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  1.522  0.020  1.522
 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  1.529  0.020  1.529
 SC0  CAU  HAU1  single  0.970  0.020  1.090
 SC0  CAU  HAU2  single  0.970  0.020  1.090
 SC0  CAO  CAI   single  1.494  0.020  1.494
 SC0  CAO  HAO1  single  0.970  0.020  1.090
 SC0  CAO  HAO2  single  0.970  0.020  1.090
 SC0  CAI  CAK   double  1.333  0.020  1.333
 SC0  CAI  HAI   single  0.930  0.020  1.080
 SC0  CAK  CAQ   single  1.499  0.020  1.499
 SC0  CAK  HAK   single  0.930  0.020  1.080
 SC0  CAQ  CAW   single  1.560  0.020  1.560
 SC0  CAQ  HAQ1  single  0.970  0.020  1.090
 SC0  CAQ  HAQ2  single  0.970  0.020  1.090
 SC0  CAW  CAR   single  1.560  0.020  1.560
 SC0  CAW  PAX   single  1.837  0.020  1.837
 SC0  CAW  PAY   single  1.836  0.020  1.836
 SC0  PAX  OAE   single  1.604  0.020  1.604
 SC0  PAX  OAF   single  1.603  0.020  1.603
 SC0  PAX  OAC   double  1.480  0.020  1.480
 SC0  OAE  HAE   single  0.850  0.020  0.980
 SC0  OAF  HAF   single  0.850  0.020  0.980
 SC0  PAY  OAG   single  1.604  0.020  1.604
 SC0  PAY  OAH   single  1.603  0.020  1.603
 SC0  PAY  OAD   double  1.481  0.020  1.481
 SC0  OAG  HAG   single  0.850  0.020  0.980
 SC0  OAH  HAH   single  0.850  0.020  0.980
 SC0  CAR  CAL   single  1.499  0.020  1.499
 SC0  CAR  HAR1  single  0.970  0.020  1.090
 SC0  CAR  HAR2  single  0.970  0.020  1.090
 SC0  CAL  CAJ   double  1.333  0.020  1.333
 SC0  CAL  HAL   single  0.930  0.020  1.080
 SC0  CAJ  CAP   single  1.494  0.020  1.494
 SC0  CAJ  HAJ   single  0.930  0.020  1.080
 SC0  CAP  CAV   single  1.529  0.020  1.529
 SC0  CAP  HAP1  single  0.970  0.020  1.090
 SC0  CAP  HAP2  single  0.970  0.020  1.090
 SC0  CAV  CAT   single  1.523  0.020  1.523
 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  1.522  0.020  1.522
 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  107.48  3.000
 SC0  HAA2  CAA  HAA1  107.65  3.000
 SC0  HAA3  CAA  CAM   111.16  3.000
 SC0  HAA2  CAA  CAM   111.64  3.000
 SC0  HAA1  CAA  CAM   111.12  3.000
 SC0  HAM2  CAM  HAM1  106.09  3.000
 SC0  HAM2  CAM  CAS   109.33  3.000
 SC0  HAM1  CAM  CAS   109.20  3.000
 SC0  HAM2  CAM  CAA   109.57  3.000
 SC0  HAM1  CAM  CAA   109.66  3.000
 SC0  CAS   CAM  CAA   112.77  3.000
 SC0  HAS2  CAS  HAS1  106.12  3.000
 SC0  HAS2  CAS  CAU   109.23  3.000
 SC0  HAS1  CAS  CAU   109.48  3.000
 SC0  HAS2  CAS  CAM   109.31  3.000
 SC0  HAS1  CAS  CAM   109.36  3.000
 SC0  CAU   CAS  CAM   113.10  3.000
 SC0  HAU2  CAU  HAU1  106.07  3.000
 SC0  HAU2  CAU  CAO   109.46  3.000
 SC0  HAU1  CAU  CAO   109.14  3.000
 SC0  HAU2  CAU  CAS   109.48  3.000
 SC0  HAU1  CAU  CAS   109.51  3.000
 SC0  CAO   CAU  CAS   112.95  3.000
 SC0  HAO2  CAO  HAO1  106.70  3.000
 SC0  HAO2  CAO  CAI   108.79  3.000
 SC0  HAO1  CAO  CAI   110.37  3.000
 SC0  HAO2  CAO  CAU   108.67  3.000
 SC0  HAO1  CAO  CAU   110.12  3.000
 SC0  CAI   CAO  CAU   112.01  3.000
 SC0  HAI   CAI  CAK   118.70  3.000
 SC0  HAI   CAI  CAO   115.79  3.000
 SC0  CAK   CAI  CAO   125.51  3.000
 SC0  HAK   CAK  CAQ   117.38  3.000
 SC0  HAK   CAK  CAI   119.27  3.000
 SC0  CAQ   CAK  CAI   123.28  3.000
 SC0  HAQ2  CAQ  HAQ1  105.50  3.000
 SC0  HAQ2  CAQ  CAW   107.11  3.000
 SC0  HAQ1  CAQ  CAW   107.08  3.000
 SC0  HAQ2  CAQ  CAK   109.37  3.000
 SC0  HAQ1  CAQ  CAK   108.88  3.000
 SC0  CAW   CAQ  CAK   118.17  3.000
 SC0  CAR   CAW  PAY   111.67  3.000
 SC0  PAY   CAW  PAX   109.63  3.000
 SC0  CAR   CAW  PAX   108.79  3.000
 SC0  PAY   CAW  CAQ   108.73  3.000
 SC0  PAX   CAW  CAQ   111.65  3.000
 SC0  CAR   CAW  CAQ   106.35  3.000
 SC0  OAC   PAX  OAF   109.42  3.000
 SC0  OAC   PAX  OAE   115.59  3.000
 SC0  OAF   PAX  OAE   107.11  3.000
 SC0  OAC   PAX  CAW   116.24  3.000
 SC0  OAF   PAX  CAW   107.75  3.000
 SC0  OAE   PAX  CAW    99.96  3.000
 SC0  HAE   OAE  PAX   113.99  3.000
 SC0  HAF   OAF  PAX   114.06  3.000
 SC0  OAD   PAY  OAH   109.39  3.000
 SC0  OAD   PAY  OAG   115.56  3.000
 SC0  OAH   PAY  OAG   107.14  3.000
 SC0  OAD   PAY  CAW   116.18  3.000
 SC0  OAH   PAY  CAW   107.81  3.000
 SC0  OAG   PAY  CAW   100.01  3.000
 SC0  HAG   OAG  PAY   113.93  3.000
 SC0  HAH   OAH  PAY   114.13  3.000
 SC0  HAR2  CAR  HAR1  105.52  3.000
 SC0  HAR2  CAR  CAL   108.89  3.000
 SC0  HAR1  CAR  CAL   109.34  3.000
 SC0  HAR2  CAR  CAW   107.11  3.000
 SC0  HAR1  CAR  CAW   107.10  3.000
 SC0  CAL   CAR  CAW   118.15  3.000
 SC0  HAL   CAL  CAJ   119.29  3.000
 SC0  HAL   CAL  CAR   117.40  3.000
 SC0  CAJ   CAL  CAR   123.25  3.000
 SC0  HAJ   CAJ  CAP   115.80  3.000
 SC0  HAJ   CAJ  CAL   118.67  3.000
 SC0  CAP   CAJ  CAL   125.53  3.000
 SC0  HAP2  CAP  HAP1  106.70  3.000
 SC0  HAP2  CAP  CAV   110.13  3.000
 SC0  HAP1  CAP  CAV   108.66  3.000
 SC0  HAP2  CAP  CAJ   110.39  3.000
 SC0  HAP1  CAP  CAJ   108.79  3.000
 SC0  CAV   CAP  CAJ   112.00  3.000
 SC0  HAV2  CAV  HAV1  106.07  3.000
 SC0  HAV2  CAV  CAT   109.51  3.000
 SC0  HAV1  CAV  CAT   109.49  3.000
 SC0  HAV2  CAV  CAP   109.13  3.000
 SC0  HAV1  CAV  CAP   109.46  3.000
 SC0  CAT   CAV  CAP   112.95  3.000
 SC0  HAT2  CAT  HAT1  106.12  3.000
 SC0  HAT2  CAT  CAN   109.36  3.000
 SC0  HAT1  CAT  CAN   109.31  3.000
 SC0  HAT2  CAT  CAV   109.48  3.000
 SC0  HAT1  CAT  CAV   109.23  3.000
 SC0  CAN   CAT  CAV   113.10  3.000
 SC0  HAN2  CAN  HAN1  106.09  3.000
 SC0  HAN2  CAN  CAB   109.66  3.000
 SC0  HAN1  CAN  CAB   109.58  3.000
 SC0  HAN2  CAN  CAT   109.20  3.000
 SC0  HAN1  CAN  CAT   109.33  3.000
 SC0  CAB   CAN  CAT   112.77  3.000
 SC0  HAB3  CAB  HAB2  107.65  3.000
 SC0  HAB3  CAB  HAB1  107.60  3.000
 SC0  HAB2  CAB  HAB1  107.48  3.000
 SC0  HAB3  CAB  CAN   111.64  3.000
 SC0  HAB2  CAB  CAN   111.12  3.000
 SC0  HAB1  CAB  CAN   111.16  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   178.05   0.0  2
 SC0  Var_02  CAP   CAJ  CAL  CAR   178.08   0.0  2
 SC0  Var_03  CAU   CAS  CAM  CAA   179.75  30.0  3
 SC0  Var_04  CAO   CAU  CAS  CAM  -178.44  30.0  3
 SC0  Var_05  CAI   CAO  CAU  CAS   176.35  30.0  3
 SC0  Var_06  CAK   CAI  CAO  CAU   122.80  30.0  3
 SC0  Var_07  CAW   CAQ  CAK  CAI   115.36  30.0  3
 SC0  Var_08  CAR   CAW  CAQ  CAK  -169.93  30.0  3
 SC0  Var_09  CAL   CAR  CAW  CAQ  -169.74  30.0  3
 SC0  Var_10  OAE   PAX  CAW  CAQ   -46.59  30.0  3
 SC0  Var_11  OAG   PAY  CAW  CAQ    70.39  30.0  3
 SC0  Var_12  CAJ   CAL  CAR  CAW   115.43  30.0  3
 SC0  Var_13  CAV   CAP  CAJ  CAL   123.00  30.0  3
 SC0  Var_14  CAT   CAV  CAP  CAJ   176.36  30.0  3
 SC0  Var_15  CAN   CAT  CAV  CAP  -178.40  30.0  3
 SC0  Var_16  CAB   CAN  CAT  CAV   179.76  30.0  3
 SC0  Var_17  HAA1  CAA  CAM  CAS    61.02  30.0  3
 SC0  Var_18  HAB1  CAB  CAN  CAT   -58.64  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

