# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 18:13:21 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: (2,2-diphosphonoethyl)(dodecyl)dimethylphosphonium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC[P+](C)(C)CC([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
 742  742  (2,2-diphosphonoethyl)(dodecyl)dimethylphosphonium  ligand  59  25  .  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_742
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
 742  CAA   C  CH3    0  -0.662  13.6031  -0.0484   0.2898
 742  CAJ   C  CH2    0  -0.418  12.3388   0.0965  -0.5458
 742  CAK   C  CH2    0  -0.406  11.0659  -0.0124   0.2847
 742  CAL   C  CH2    0  -0.411   9.7922   0.1339  -0.5381
 742  CAM   C  CH2    0  -0.411   8.5215   0.0101   0.2931
 742  CAN   C  CH2    0  -0.412   7.2468   0.1614  -0.5274
 742  CAO   C  CH2    0  -0.412   5.9771   0.0268   0.3036
 742  CAP   C  CH2    0  -0.413   4.7019   0.1841  -0.5147
 742  CAQ   C  CH2    0  -0.415   3.4343   0.0375   0.3172
 742  CAR   C  CH2    0  -0.409   2.1597   0.2044  -0.4995
 742  CAS   C  CH2    0  -0.433   0.8987   0.0357   0.3395
 742  CAT   C  CH2    0  -0.660  -0.3678   0.2210  -0.4922
 742  PAY   P  P      1   0.841  -1.9065  -0.0219   0.4370
 742  CAB   C  CH3    0  -0.910  -1.8805  -1.6562   1.1990
 742  CAC   C  CH3    0  -0.909  -2.0251   1.2594   1.7014
 742  CAU   C  CH2    0  -0.610  -3.3304   0.0768  -0.6526
 742  CAV   C  CH1    0  -0.762  -4.6328   0.1516   0.1690
 742  PAX   P  P      0   1.191  -5.4037   1.8448   0.0209
 742  OAH   O  OP    -1  -0.901  -4.1951   2.8178   0.0089
 742  OAI   O  OP    -1  -0.909  -6.1772   1.8880  -1.3014
 742  OAE   O  O      0  -0.917  -6.2776   2.0283   1.2676
 742  PAW   P  P      0   1.187  -5.6654  -1.3514  -0.2066
 742  OAF   O  O      0  -0.915  -5.7569  -1.4637  -1.7348
 742  OAG   O  OP    -1  -0.905  -4.8438  -2.5133   0.4074
 742  OAD   O  OP    -1  -0.906  -7.0143  -1.1629   0.4945
 742  HAV   H  HCH1   0   0.183  -4.4000   0.0547   1.2387
 742  HAU1  H  HCH2   0   0.260  -3.1834   0.9631  -1.2735
 742  HAU2  H  HCH2   0   0.260  -3.2842  -0.7934  -1.3112
 742  HAC1  H  HCH3   0   0.310  -2.5918   2.0888   1.2648
 742  HAC2  H  HCH3   0   0.279  -2.5678   0.8844   2.5670
 742  HAC3  H  HCH3   0   0.277  -1.0345   1.5773   2.0210
 742  HAB1  H  HCH3   0   0.274  -1.4086  -1.6230   2.1788
 742  HAB2  H  HCH3   0   0.319  -2.9162  -2.0104   1.2674
 742  HAB3  H  HCH3   0   0.274  -1.3288  -2.3463   0.5608
 742  HAT1  H  HCH2   0   0.287  -0.4078   1.2221  -0.9305
 742  HAT2  H  HCH2   0   0.285  -0.3909  -0.4908  -1.3224
 742  HAS1  H  HCH2   0   0.240   0.9013  -0.9579   0.7972
 742  HAS2  H  HCH2   0   0.234   0.9159   0.7552   1.1634
 742  HAR1  H  HCH2   0   0.218   2.1532   1.1928  -0.9708
 742  HAR2  H  HCH2   0   0.218   2.1502  -0.5247  -1.3166
 742  HAQ1  H  HCH2   0   0.210   3.4297  -0.9455   0.8011
 742  HAQ2  H  HCH2   0   0.211   3.4442   0.7744   1.1280
 742  HAP1  H  HCH2   0   0.208   4.7036   1.1640  -1.0052
 742  HAP2  H  HCH2   0   0.208   4.6941  -0.5577  -1.3211
 742  HAO1  H  HCH2   0   0.206   5.9713  -0.9499   0.8006
 742  HAO2  H  HCH2   0   0.207   5.9873   0.7734   1.1056
 742  HAN1  H  HCH2   0   0.206   7.2512   1.1360  -1.0287
 742  HAN2  H  HCH2   0   0.206   7.2384  -0.5887  -1.3262
 742  HAM1  H  HCH2   0   0.206   8.5136  -0.9616   0.7999
 742  HAM2  H  HCH2   0   0.206   8.5326   0.7646   1.0878
 742  HAL1  H  HCH2   0   0.206   9.7991   1.1036  -1.0488
 742  HAL2  H  HCH2   0   0.206   9.7826  -0.6239  -1.3296
 742  HAK1  H  HCH2   0   0.205  11.0548  -0.9782   0.8029
 742  HAK2  H  HCH2   0   0.205  11.0805   0.7510   1.0709
 742  HAJ1  H  HCH2   0   0.209  12.3501   1.0594  -1.0665
 742  HAJ2  H  HCH2   0   0.210  12.3267  -0.6695  -1.3275
 742  HAA1  H  HCH3   0   0.215  13.6637   0.7301   1.0527
 742  HAA2  H  HCH3   0   0.215  13.6267  -1.0120   0.8026
 742  HAA3  H  HCH3   0   0.225  14.5023   0.0199  -0.3237

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
 742  CAA  CAJ   single  1.522  0.020  1.522
 742  CAA  HAA1  single  0.970  0.020  1.090
 742  CAA  HAA2  single  0.970  0.020  1.090
 742  CAA  HAA3  single  0.970  0.020  1.090
 742  CAJ  CAK   single  1.524  0.020  1.524
 742  CAJ  HAJ1  single  0.970  0.020  1.090
 742  CAJ  HAJ2  single  0.970  0.020  1.090
 742  CAK  CAL   single  1.523  0.020  1.523
 742  CAK  HAK1  single  0.970  0.020  1.090
 742  CAK  HAK2  single  0.970  0.020  1.090
 742  CAL  CAM   single  1.523  0.020  1.523
 742  CAL  HAL1  single  0.970  0.020  1.090
 742  CAL  HAL2  single  0.970  0.020  1.090
 742  CAM  CAN   single  1.523  0.020  1.523
 742  CAM  HAM1  single  0.970  0.020  1.090
 742  CAM  HAM2  single  0.970  0.020  1.090
 742  CAN  CAO   single  1.523  0.020  1.523
 742  CAN  HAN1  single  0.970  0.020  1.090
 742  CAN  HAN2  single  0.970  0.020  1.090
 742  CAO  CAP   single  1.523  0.020  1.523
 742  CAO  HAO1  single  0.970  0.020  1.090
 742  CAO  HAO2  single  0.970  0.020  1.090
 742  CAP  CAQ   single  1.523  0.020  1.523
 742  CAP  HAP1  single  0.970  0.020  1.090
 742  CAP  HAP2  single  0.970  0.020  1.090
 742  CAQ  CAR   single  1.523  0.020  1.523
 742  CAQ  HAQ1  single  0.970  0.020  1.090
 742  CAQ  HAQ2  single  0.970  0.020  1.090
 742  CAR  CAS   single  1.524  0.020  1.524
 742  CAR  HAR1  single  0.970  0.020  1.090
 742  CAR  HAR2  single  0.970  0.020  1.090
 742  CAS  CAT   single  1.527  0.020  1.527
 742  CAS  HAS1  single  0.970  0.020  1.090
 742  CAS  HAS2  single  0.970  0.020  1.090
 742  CAT  PAY   single  1.814  0.020  1.814
 742  CAT  HAT1  single  0.970  0.020  1.090
 742  CAT  HAT2  single  0.970  0.020  1.090
 742  PAY  CAU   single  1.796  0.020  1.796
 742  PAY  CAC   single  1.804  0.020  1.804
 742  PAY  CAB   single  1.803  0.020  1.803
 742  CAB  HAB1  single  0.970  0.020  1.090
 742  CAB  HAB2  single  0.970  0.020  1.090
 742  CAB  HAB3  single  0.970  0.020  1.090
 742  CAC  HAC1  single  0.970  0.020  1.090
 742  CAC  HAC2  single  0.970  0.020  1.090
 742  CAC  HAC3  single  0.970  0.020  1.090
 742  CAU  CAV   single  1.542  0.020  1.542
 742  CAU  HAU1  single  0.970  0.020  1.090
 742  CAU  HAU2  single  0.970  0.020  1.090
 742  CAV  PAX   single  1.866  0.020  1.866
 742  CAV  HAV   single  0.970  0.020  1.090
 742  CAV  PAW   single  1.862  0.020  1.862
 742  PAX  OAH   deloc   1.552  0.020  1.552
 742  PAX  OAE   deloc   1.534  0.020  1.534
 742  PAX  OAI   deloc   1.532  0.020  1.532
 742  PAW  OAF   deloc   1.535  0.020  1.535
 742  PAW  OAG   deloc   1.550  0.020  1.550
 742  PAW  OAD   deloc   1.532  0.020  1.532

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
 742  HAA3  CAA  HAA2  107.56  3.000
 742  HAA3  CAA  HAA1  107.61  3.000
 742  HAA2  CAA  HAA1  107.45  3.000
 742  HAA3  CAA  CAJ   111.71  3.000
 742  HAA2  CAA  CAJ   111.09  3.000
 742  HAA1  CAA  CAJ   111.21  3.000
 742  HAJ2  CAJ  HAJ1  106.02  3.000
 742  HAJ2  CAJ  CAK   109.27  3.000
 742  HAJ1  CAJ  CAK   109.31  3.000
 742  HAJ2  CAJ  CAA   109.55  3.000
 742  HAJ1  CAJ  CAA   109.65  3.000
 742  CAK   CAJ  CAA   112.82  3.000
 742  HAK2  CAK  HAK1  105.94  3.000
 742  HAK2  CAK  CAL   109.37  3.000
 742  HAK1  CAK  CAL   109.36  3.000
 742  HAK2  CAK  CAJ   109.27  3.000
 742  HAK1  CAK  CAJ   109.22  3.000
 742  CAL   CAK  CAJ   113.41  3.000
 742  HAL2  CAL  HAL1  105.98  3.000
 742  HAL2  CAL  CAM   109.30  3.000
 742  HAL1  CAL  CAM   109.35  3.000
 742  HAL2  CAL  CAK   109.33  3.000
 742  HAL1  CAL  CAK   109.36  3.000
 742  CAM   CAL  CAK   113.26  3.000
 742  HAM2  CAM  HAM1  105.97  3.000
 742  HAM2  CAM  CAN   109.31  3.000
 742  HAM1  CAM  CAN   109.34  3.000
 742  HAM2  CAM  CAL   109.34  3.000
 742  HAM1  CAM  CAL   109.29  3.000
 742  CAN   CAM  CAL   113.33  3.000
 742  HAN2  CAN  HAN1  105.98  3.000
 742  HAN2  CAN  CAO   109.31  3.000
 742  HAN1  CAN  CAO   109.36  3.000
 742  HAN2  CAN  CAM   109.33  3.000
 742  HAN1  CAN  CAM   109.35  3.000
 742  CAO   CAN  CAM   113.26  3.000
 742  HAO2  CAO  HAO1  105.98  3.000
 742  HAO2  CAO  CAP   109.30  3.000
 742  HAO1  CAO  CAP   109.34  3.000
 742  HAO2  CAO  CAN   109.35  3.000
 742  HAO1  CAO  CAN   109.30  3.000
 742  CAP   CAO  CAN   113.31  3.000
 742  HAP2  CAP  HAP1  106.02  3.000
 742  HAP2  CAP  CAQ   109.32  3.000
 742  HAP1  CAP  CAQ   109.38  3.000
 742  HAP2  CAP  CAO   109.35  3.000
 742  HAP1  CAP  CAO   109.36  3.000
 742  CAQ   CAP  CAO   113.16  3.000
 742  HAQ2  CAQ  HAQ1  106.06  3.000
 742  HAQ2  CAQ  CAR   109.31  3.000
 742  HAQ1  CAQ  CAR   109.36  3.000
 742  HAQ2  CAQ  CAP   109.38  3.000
 742  HAQ1  CAQ  CAP   109.33  3.000
 742  CAR   CAQ  CAP   113.14  3.000
 742  HAR2  CAR  HAR1  106.25  3.000
 742  HAR2  CAR  CAS   109.26  3.000
 742  HAR1  CAR  CAS   109.39  3.000
 742  HAR2  CAR  CAQ   109.54  3.000
 742  HAR1  CAR  CAQ   109.55  3.000
 742  CAS   CAR  CAQ   112.65  3.000
 742  HAS2  CAS  HAS1  106.40  3.000
 742  HAS2  CAS  CAT   110.09  3.000
 742  HAS1  CAS  CAT   109.89  3.000
 742  HAS2  CAS  CAR   109.20  3.000
 742  HAS1  CAS  CAR   109.21  3.000
 742  CAT   CAS  CAR   111.91  3.000
 742  HAT2  CAT  HAT1  106.91  3.000
 742  HAT2  CAT  PAY   106.48  3.000
 742  HAT1  CAT  PAY   107.27  3.000
 742  HAT2  CAT  CAS   110.61  3.000
 742  HAT1  CAT  CAS   111.09  3.000
 742  PAY   CAT  CAS   114.11  3.000
 742  CAU   PAY  CAC   109.52  3.000
 742  CAC   PAY  CAB   110.39  3.000
 742  CAU   PAY  CAB   108.52  3.000
 742  CAB   PAY  CAT   109.00  3.000
 742  CAC   PAY  CAT   108.65  3.000
 742  CAU   PAY  CAT   110.76  3.000
 742  HAB3  CAB  HAB2  108.06  3.000
 742  HAB3  CAB  HAB1  109.09  3.000
 742  HAB2  CAB  HAB1  111.30  3.000
 742  HAB3  CAB  PAY   109.49  3.000
 742  HAB2  CAB  PAY   107.79  3.000
 742  HAB1  CAB  PAY   111.04  3.000
 742  HAC3  CAC  HAC2  108.72  3.000
 742  HAC3  CAC  HAC1  111.52  3.000
 742  HAC2  CAC  HAC1  108.65  3.000
 742  HAC3  CAC  PAY   110.70  3.000
 742  HAC2  CAC  PAY   110.22  3.000
 742  HAC1  CAC  PAY   107.00  3.000
 742  HAU2  CAU  HAU1  107.34  3.000
 742  HAU2  CAU  CAV   113.31  3.000
 742  HAU1  CAU  CAV   112.16  3.000
 742  HAU2  CAU  PAY   106.77  3.000
 742  HAU1  CAU  PAY   106.43  3.000
 742  CAV   CAU  PAY   110.44  3.000
 742  HAV   CAV  PAW   104.04  3.000
 742  PAW   CAV  PAX   119.16  3.000
 742  HAV   CAV  PAX   104.17  3.000
 742  PAW   CAV  CAU   108.77  3.000
 742  HAV   CAV  CAU   109.60  3.000
 742  PAX   CAV  CAU   110.53  3.000
 742  OAE   PAX  OAI   114.24  3.000
 742  OAI   PAX  OAH   111.64  3.000
 742  OAE   PAX  OAH   112.03  3.000
 742  OAI   PAX  CAV   107.61  3.000
 742  OAE   PAX  CAV   106.23  3.000
 742  OAH   PAX  CAV   104.35  3.000
 742  OAD   PAW  OAG   112.19  3.000
 742  OAD   PAW  OAF   114.34  3.000
 742  OAG   PAW  OAF   111.79  3.000
 742  OAD   PAW  CAV   107.26  3.000
 742  OAG   PAW  CAV   103.37  3.000
 742  OAF   PAW  CAV   107.04  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
 742  Var_01  CAL   CAK  CAJ  CAA   179.87  30.0  3
 742  Var_02  CAM   CAL  CAK  CAJ   179.40  30.0  3
 742  Var_03  CAN   CAM  CAL  CAK   179.79  30.0  3
 742  Var_04  CAO   CAN  CAM  CAL   179.56  30.0  3
 742  Var_05  CAP   CAO  CAN  CAM   179.74  30.0  3
 742  Var_06  CAQ   CAP  CAO  CAN   179.53  30.0  3
 742  Var_07  CAR   CAQ  CAP  CAO   179.60  30.0  3
 742  Var_08  CAS   CAR  CAQ  CAP   179.17  30.0  3
 742  Var_09  CAT   CAS  CAR  CAQ   179.39  30.0  3
 742  Var_10  PAY   CAT  CAS  CAR   178.07  30.0  3
 742  Var_11  CAU   PAY  CAT  CAS  -175.12  30.0  3
 742  Var_12  CAV   CAU  PAY  CAT  -168.75  30.0  3
 742  Var_13  PAX   CAV  CAU  PAY   110.21  30.0  3
 742  Var_14  OAH   PAX  CAV  CAU   -37.63  30.0  3
 742  Var_15  OAF   PAW  CAV  CAU   -50.32  30.0  3
 742  Var_16  HAA1  CAA  CAJ  CAK   -60.45  30.0  3
 742  Var_17  HAC1  CAC  PAY  CAT    92.52  30.0  3
 742  Var_18  HAB1  CAB  PAY  CAT    88.21  30.0  3

