# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 19:33:00 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  63  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 OK
;

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  13.6231   0.0721   0.2680
 742  CAJ   C  CH2   0  -0.419  12.3566   0.1083  -0.5764
 742  CAK   C  CH2   0  -0.406  11.0869   0.0735   0.2659
 742  CAL   C  CH2   0  -0.412   9.8086   0.1165  -0.5619
 742  CAM   C  CH2   0  -0.411   8.5437   0.0668   0.2863
 742  CAN   C  CH2   0  -0.412   7.2618   0.1278  -0.5349
 742  CAO   C  CH2   0  -0.413   6.0011   0.0551   0.3176
 742  CAP   C  CH2   0  -0.414   4.7157   0.1419  -0.4957
 742  CAQ   C  CH2   0  -0.417   3.4611   0.0394   0.3624
 742  CAR   C  CH2   0  -0.412   2.1736   0.1533  -0.4433
 742  CAS   C  CH2   0  -0.443   0.9321   0.0205   0.4308
 742  CAT   C  CH2   0  -0.654  -0.3479   0.1477  -0.3944
 742  PAY   P  P     1   0.801  -1.8516  -0.0153   0.5896
 742  CAB   C  CH3   0  -0.863  -1.8972  -1.6249   1.3859
 742  CAC   C  CH3   0  -0.859  -1.9069   1.2642   1.8463
 742  CAU   C  CH2   0  -0.662  -3.2665   0.1084  -0.5376
 742  CAV   C  CH1   0  -0.855  -4.6384   0.0108   0.1666
 742  PAX   P  P     0   1.405  -5.5775   1.5808   0.1994
 742  OAH   O  OH1   0  -0.738  -4.4708   2.7206   0.4291
 742  OAI   O  OH1   0  -0.735  -6.0398   1.6922  -1.3250
 742  OAE   O  O     0  -0.679  -6.6109   1.6302   1.2511
 742  PAW   P  P     0   1.404  -5.5750  -1.3679  -0.5910
 742  OAF   O  O     0  -0.684  -5.5709  -1.3687  -2.0672
 742  OAG   O  OH1   0  -0.737  -4.8505  -2.6918  -0.0465
 742  OAD   O  OH1   0  -0.728  -6.9744  -1.2426   0.1614
 742  HOAH  H  HOH1  0   0.500  -4.1058   3.1487  -0.3558
 742  HOAI  H  HOH1  0   0.506  -6.6853   2.3905  -1.5079
 742  HAV   H  HCH1  0   0.347  -4.5278  -0.2367   1.2293
 742  HAU1  H  HCH2  0   0.328  -3.1479   1.0285  -1.1105
 742  HAU2  H  HCH2  0   0.337  -3.1171  -0.6888  -1.2694
 742  HAC1  H  HCH3  0   0.306  -1.8439   2.2462   1.3831
 742  HAC2  H  HCH3  0   0.303  -2.8239   1.1948   2.4283
 742  HAC3  H  HCH3  0   0.309  -1.0626   1.1323   2.5209
 742  HAB1  H  HCH3  0   0.312  -1.0459  -1.7243   2.0571
 742  HAB2  H  HCH3  0   0.298  -2.8045  -1.7311   1.9777
 742  HAB3  H  HCH3  0   0.309  -1.8572  -2.4101   0.6332
 742  HAT1  H  HCH2  0   0.309  -0.3985   1.1179  -0.8958
 742  HAT2  H  HCH2  0   0.309  -0.3912  -0.6205  -1.1712
 742  HAS1  H  HCH2  0   0.247   0.9543  -0.9463   0.9407
 742  HAS2  H  HCH2  0   0.248   0.9552   0.7878   1.2093
 742  HAR1  H  HCH2  0   0.224   2.1504   1.1156  -0.9649
 742  HAR2  H  HCH2  0   0.224   2.1547  -0.6190  -1.2190
 742  HAQ1  H  HCH2  0   0.213   3.4685  -0.9142   0.9018
 742  HAQ2  H  HCH2  0   0.213   3.4794   0.8222   1.1284
 742  HAP1  H  HCH2  0   0.209   4.7012   1.0860  -1.0519
 742  HAP2  H  HCH2  0   0.209   4.7064  -0.6539  -1.2487
 742  HAO1  H  HCH2  0   0.207   6.0056  -0.8790   0.8910
 742  HAO2  H  HCH2  0   0.207   6.0163   0.8634   1.0573
 742  HAN1  H  HCH2  0   0.206   7.2512   1.0527  -1.1227
 742  HAN2  H  HCH2  0   0.207   7.2558  -0.6923  -1.2617
 742  HAM1  H  HCH2  0   0.206   8.5467  -0.8501   0.8868
 742  HAM2  H  HCH2  0   0.206   8.5546   0.8964   1.0023
 742  HAL1  H  HCH2  0   0.206   9.8018   1.0267  -1.1724
 742  HAL2  H  HCH2  0   0.206   9.8045  -0.7213  -1.2683
 742  HAK1  H  HCH2  0   0.205  11.0890  -0.8313   0.8848
 742  HAK2  H  HCH2  0   0.206  11.0945   0.9169   0.9656
 742  HAJ1  H  HCH2  0   0.210  12.3541   1.0094  -1.1980
 742  HAJ2  H  HCH2  0   0.210  12.3531  -0.7381  -1.2703
 742  HAA1  H  HCH3  0   0.215  13.6677   0.9265   0.9462
 742  HAA2  H  HCH3  0   0.215  13.6628  -0.8332   0.8770
 742  HAA3  H  HCH3  0   0.225  14.5219   0.0937  -0.3495
 742  HOAG  H  HOH1  0   0.497  -5.0158  -2.9261   0.8763
 742  HOAD  H  HOH1  0   0.506  -7.6804  -1.7983  -0.1997

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  1.523  0.020  1.523
 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  1.524  0.020  1.524
 742  CAK  HAK1  single  0.970  0.020  1.090
 742  CAK  HAK2  single  0.970  0.020  1.090
 742  CAL  CAM   single  1.524  0.020  1.524
 742  CAL  HAL1  single  0.970  0.020  1.090
 742  CAL  HAL2  single  0.970  0.020  1.090
 742  CAM  CAN   single  1.524  0.020  1.524
 742  CAM  HAM1  single  0.970  0.020  1.090
 742  CAM  HAM2  single  0.970  0.020  1.090
 742  CAN  CAO   single  1.524  0.020  1.524
 742  CAN  HAN1  single  0.970  0.020  1.090
 742  CAN  HAN2  single  0.970  0.020  1.090
 742  CAO  CAP   single  1.524  0.020  1.524
 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  1.528  0.020  1.528
 742  CAS  HAS1  single  0.970  0.020  1.090
 742  CAS  HAS2  single  0.970  0.020  1.090
 742  CAT  PAY   single  1.804  0.020  1.804
 742  CAT  HAT1  single  0.970  0.020  1.090
 742  CAT  HAT2  single  0.970  0.020  1.090
 742  PAY  CAU   single  1.813  0.020  1.813
 742  PAY  CAC   single  1.794  0.020  1.794
 742  PAY  CAB   single  1.796  0.020  1.796
 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  1.545  0.020  1.545
 742  CAU  HAU1  single  0.970  0.020  1.090
 742  CAU  HAU2  single  0.970  0.020  1.090
 742  CAV  PAX   single  1.830  0.020  1.830
 742  CAV  HAV   single  0.970  0.020  1.090
 742  CAV  PAW   single  1.831  0.020  1.831
 742  PAX  OAH   single  1.605  0.020  1.605
 742  PAX  OAE   double  1.475  0.020  1.475
 742  PAX  OAI   single  1.597  0.020  1.597
 742  OAH  HOAH  single  0.850  0.020  0.980
 742  OAI  HOAI  single  0.850  0.020  0.980
 742  PAW  OAF   double  1.476  0.020  1.476
 742  PAW  OAG   single  1.604  0.020  1.604
 742  PAW  OAD   single  1.594  0.020  1.594
 742  OAG  HOAG  single  0.850  0.020  0.980
 742  OAD  HOAD  single  0.850  0.020  0.980

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  107.59  3.000
 742  HAA3  CAA  HAA1  107.61  3.000
 742  HAA2  CAA  HAA1  107.51  3.000
 742  HAA3  CAA  CAJ   111.78  3.000
 742  HAA2  CAA  CAJ   111.06  3.000
 742  HAA1  CAA  CAJ   111.09  3.000
 742  HAJ2  CAJ  HAJ1  106.06  3.000
 742  HAJ2  CAJ  CAK   109.27  3.000
 742  HAJ1  CAJ  CAK   109.31  3.000
 742  HAJ2  CAJ  CAA   109.62  3.000
 742  HAJ1  CAJ  CAA   109.66  3.000
 742  CAK   CAJ  CAA   112.70  3.000
 742  HAK2  CAK  HAK1  105.95  3.000
 742  HAK2  CAK  CAL   109.33  3.000
 742  HAK1  CAK  CAL   109.37  3.000
 742  HAK2  CAK  CAJ   109.24  3.000
 742  HAK1  CAK  CAJ   109.23  3.000
 742  CAL   CAK  CAJ   113.45  3.000
 742  HAL2  CAL  HAL1  106.01  3.000
 742  HAL2  CAL  CAM   109.32  3.000
 742  HAL1  CAL  CAM   109.39  3.000
 742  HAL2  CAL  CAK   109.38  3.000
 742  HAL1  CAL  CAK   109.35  3.000
 742  CAM   CAL  CAK   113.15  3.000
 742  HAM2  CAM  HAM1  105.98  3.000
 742  HAM2  CAM  CAN   109.28  3.000
 742  HAM1  CAM  CAN   109.33  3.000
 742  HAM2  CAM  CAL   109.31  3.000
 742  HAM1  CAM  CAL   109.27  3.000
 742  CAN   CAM  CAL   113.40  3.000
 742  HAN2  CAN  HAN1  106.01  3.000
 742  HAN2  CAN  CAO   109.32  3.000
 742  HAN1  CAN  CAO   109.41  3.000
 742  HAN2  CAN  CAM   109.40  3.000
 742  HAN1  CAN  CAM   109.33  3.000
 742  CAO   CAN  CAM   113.12  3.000
 742  HAO2  CAO  HAO1  105.99  3.000
 742  HAO2  CAO  CAP   109.27  3.000
 742  HAO1  CAO  CAP   109.35  3.000
 742  HAO2  CAO  CAN   109.33  3.000
 742  HAO1  CAO  CAN   109.27  3.000
 742  CAP   CAO  CAN   113.37  3.000
 742  HAP2  CAP  HAP1  106.07  3.000
 742  HAP2  CAP  CAQ   109.34  3.000
 742  HAP1  CAP  CAQ   109.45  3.000
 742  HAP2  CAP  CAO   109.43  3.000
 742  HAP1  CAP  CAO   109.34  3.000
 742  CAQ   CAP  CAO   112.97  3.000
 742  HAQ2  CAQ  HAQ1  106.11  3.000
 742  HAQ2  CAQ  CAR   109.31  3.000
 742  HAQ1  CAQ  CAR   109.35  3.000
 742  HAQ2  CAQ  CAP   109.39  3.000
 742  HAQ1  CAQ  CAP   109.29  3.000
 742  CAR   CAQ  CAP   113.16  3.000
 742  HAR2  CAR  HAR1  106.38  3.000
 742  HAR2  CAR  CAS   109.32  3.000
 742  HAR1  CAR  CAS   109.42  3.000
 742  HAR2  CAR  CAQ   109.67  3.000
 742  HAR1  CAR  CAQ   109.61  3.000
 742  CAS   CAR  CAQ   112.25  3.000
 742  HAS2  CAS  HAS1  106.75  3.000
 742  HAS2  CAS  CAT   110.11  3.000
 742  HAS1  CAS  CAT   110.02  3.000
 742  HAS2  CAS  CAR   109.27  3.000
 742  HAS1  CAS  CAR   109.15  3.000
 742  CAT   CAS  CAR   111.43  3.000
 742  HAT2  CAT  HAT1  107.21  3.000
 742  HAT2  CAT  PAY   106.92  3.000
 742  HAT1  CAT  PAY   106.96  3.000
 742  HAT2  CAT  CAS   111.00  3.000
 742  HAT1  CAT  CAS   111.12  3.000
 742  PAY   CAT  CAS   113.33  3.000
 742  CAU   PAY  CAC   111.26  3.000
 742  CAC   PAY  CAB   109.13  3.000
 742  CAU   PAY  CAB   108.48  3.000
 742  CAB   PAY  CAT   110.11  3.000
 742  CAC   PAY  CAT   110.07  3.000
 742  CAU   PAY  CAT   107.76  3.000
 742  HAB3  CAB  HAB2  109.65  3.000
 742  HAB3  CAB  HAB1  109.37  3.000
 742  HAB2  CAB  HAB1  107.92  3.000
 742  HAB3  CAB  PAY   109.81  3.000
 742  HAB2  CAB  PAY   110.47  3.000
 742  HAB1  CAB  PAY   109.59  3.000
 742  HAC3  CAC  HAC2  108.32  3.000
 742  HAC3  CAC  HAC1  109.17  3.000
 742  HAC2  CAC  HAC1  109.52  3.000
 742  HAC3  CAC  PAY   108.89  3.000
 742  HAC2  CAC  PAY   110.79  3.000
 742  HAC1  CAC  PAY   110.11  3.000
 742  HAU2  CAU  HAU1  104.41  3.000
 742  HAU2  CAU  CAV   112.37  3.000
 742  HAU1  CAU  CAV   112.91  3.000
 742  HAU2  CAU  PAY   105.07  3.000
 742  HAU1  CAU  PAY   107.42  3.000
 742  CAV   CAU  PAY   113.90  3.000
 742  HAV   CAV  PAW   106.41  3.000
 742  PAW   CAV  PAX   113.02  3.000
 742  HAV   CAV  PAX   103.19  3.000
 742  PAW   CAV  CAU   108.25  3.000
 742  HAV   CAV  CAU   111.49  3.000
 742  PAX   CAV  CAU   114.18  3.000
 742  OAE   PAX  OAI   118.39  3.000
 742  OAI   PAX  OAH   106.66  3.000
 742  OAE   PAX  OAH   110.92  3.000
 742  OAI   PAX  CAV   101.03  3.000
 742  OAE   PAX  CAV   113.64  3.000
 742  OAH   PAX  CAV   104.95  3.000
 742  HOAH  OAH  PAX   117.32  3.000
 742  HOAI  OAI  PAX   115.06  3.000
 742  OAD   PAW  OAG   107.53  3.000
 742  OAD   PAW  OAF   118.33  3.000
 742  OAG   PAW  OAF   109.73  3.000
 742  OAD   PAW  CAV   101.22  3.000
 742  OAG   PAW  CAV   104.48  3.000
 742  OAF   PAW  CAV   114.38  3.000
 742  HOAG  OAG  PAW   116.54  3.000
 742  HOAD  OAD  PAW   114.77  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
 742  Var_01  CAL   CAK  CAJ  CAA   179.69  30.0  3
 742  Var_02  CAM   CAL  CAK  CAJ   179.40  30.0  3
 742  Var_03  CAN   CAM  CAL  CAK   179.25  30.0  3
 742  Var_04  CAO   CAN  CAM  CAL   179.07  30.0  3
 742  Var_05  CAP   CAO  CAN  CAM   178.92  30.0  3
 742  Var_06  CAQ   CAP  CAO  CAN   178.81  30.0  3
 742  Var_07  CAR   CAQ  CAP  CAO   178.86  30.0  3
 742  Var_08  CAS   CAR  CAQ  CAP   178.87  30.0  3
 742  Var_09  CAT   CAS  CAR  CAQ   179.59  30.0  3
 742  Var_10  PAY   CAT  CAS  CAR   179.53  30.0  3
 742  Var_11  CAU   PAY  CAT  CAS  -178.32  30.0  3
 742  Var_12  CAV   CAU  PAY  CAT  -178.99  30.0  3
 742  Var_13  PAX   CAV  CAU  PAY   109.76  30.0  3
 742  Var_14  OAH   PAX  CAV  CAU   -37.69  30.0  3
 742  Var_15  OAF   PAW  CAV  CAU   -47.22  30.0  3
 742  Var_16  HAA1  CAA  CAJ  CAK   -60.00  30.0  3
 742  Var_17  HAC1  CAC  PAY  CAT    57.02  30.0  3
 742  Var_18  HAB1  CAB  PAY  CAT    61.48  30.0  3

