# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 12:46:06 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 3-[dimethyl(octyl)ammonio]propane-1-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC[N+](C)(C)CCC[S]([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
 3DP  3DP  3-[dimethyl(octyl)ammonio]propane-1-sulfonate  ligand  47  18  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3DP
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
 3DP  CAA   C  CH3    0  -0.662   9.7315  -0.1382   0.0364
 3DP  CAG   C  CH2    0  -0.419   8.4405   0.6684   0.0065
 3DP  CAH   C  CH2    0  -0.407   7.1975  -0.2133  -0.0046
 3DP  CAI   C  CH2    0  -0.414   5.8941   0.5753  -0.0268
 3DP  CAJ   C  CH2    0  -0.415   4.6614  -0.3201  -0.0351
 3DP  CAK   C  CH2    0  -0.416   3.3528   0.4597  -0.0449
 3DP  CAL   C  CH2    0  -0.480   2.1378  -0.4661  -0.0475
 3DP  CAN   C  CH2    0  -0.304   0.8651   0.3591  -0.0359
 3DP  NAQ   N  NT     1  -0.396  -0.4318  -0.4165  -0.0251
 3DP  CAB   C  CH3    0  -0.562  -0.5398  -1.2553  -1.2486
 3DP  CAC   C  CH3    0  -0.562  -0.5046  -1.2825   1.1824
 3DP  CAO   C  CH2    0  -0.304  -1.5386   0.6084   0.0018
 3DP  CAM   C  CH2    0  -0.489  -2.9510   0.0507   0.0076
 3DP  CAP   C  CH2    0  -0.632  -3.9344   1.2093   0.0564
 3DP  SAR   S  S      0   1.407  -5.6481   0.6485   0.0863
 3DP  OAF   O  OS     0  -0.767  -5.7747  -0.1796   1.3019
 3DP  OAE   O  OS     0  -0.762  -6.4523   1.8843   0.1388
 3DP  OAD   O  OS    -1  -0.766  -5.8390  -0.1214  -1.1586
 3DP  HAA1  H  HCH3   0   0.226  10.6112   0.5064   0.0424
 3DP  HAA2  H  HCH3   0   0.216   9.7789  -0.7700   0.9257
 3DP  HAA3  H  HCH3   0   0.216   9.8069  -0.7920  -0.8348
 3DP  HAG1  H  HCH2   0   0.210   8.4028   1.3354   0.8735
 3DP  HAG2  H  HCH2   0   0.211   8.4318   1.3169  -0.8751
 3DP  HAH1  H  HCH2   0   0.207   7.2348  -0.8783  -0.8750
 3DP  HAH2  H  HCH2   0   0.207   7.2109  -0.8671   0.8751
 3DP  HAI1  H  HCH2   0   0.209   5.8552   1.2391   0.8440
 3DP  HAI2  H  HCH2   0   0.210   5.8769   1.2275  -0.9071
 3DP  HAJ1  H  HCH2   0   0.214   4.6980  -0.9798  -0.9089
 3DP  HAJ2  H  HCH2   0   0.214   4.6849  -0.9756   0.8422
 3DP  HAK1  H  HCH2   0   0.226   3.3119   1.1156   0.8307
 3DP  HAK2  H  HCH2   0   0.226   3.3202   1.1124  -0.9231
 3DP  HAL1  H  HCH2   0   0.252   2.1866  -1.1061  -0.9307
 3DP  HAL2  H  HCH2   0   0.251   2.1939  -1.1159   0.8280
 3DP  HAN1  H  HCH2   0   0.298   0.8396   0.9973   0.8480
 3DP  HAN2  H  HCH2   0   0.298   0.8236   1.0017  -0.9164
 3DP  HAB1  H  HCH3   0   0.299   0.2695  -1.9777  -1.2694
 3DP  HAB2  H  HCH3   0   0.300  -1.4822  -1.7935  -1.2408
 3DP  HAB3  H  HCH3   0   0.294  -0.4891  -0.6152  -2.1260
 3DP  HAC1  H  HCH3   0   0.294  -0.4244  -0.6621   2.0717
 3DP  HAC2  H  HCH3   0   0.300  -1.4489  -1.8173   1.1914
 3DP  HAC3  H  HCH3   0   0.299   0.3024  -2.0071   1.1605
 3DP  HAO1  H  HCH2   0   0.301  -1.3689   1.2180   0.8903
 3DP  HAO2  H  HCH2   0   0.302  -1.3861   1.2438  -0.8711
 3DP  HAM1  H  HCH2   0   0.266  -3.1428  -0.5401  -0.8884
 3DP  HAM2  H  HCH2   0   0.266  -3.1152  -0.5927   0.8724
 3DP  HAP1  H  HCH2   0   0.271  -3.7825   1.8200   0.9489
 3DP  HAP2  H  HCH2   0   0.271  -3.8224   1.8590  -0.8142

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
 3DP  CAA  CAG   single  1.523  0.020  1.523
 3DP  CAA  HAA1  single  0.970  0.020  1.090
 3DP  CAA  HAA2  single  0.970  0.020  1.090
 3DP  CAA  HAA3  single  0.970  0.020  1.090
 3DP  CAG  CAH   single  1.524  0.020  1.524
 3DP  CAG  HAG1  single  0.970  0.020  1.090
 3DP  CAG  HAG2  single  0.970  0.020  1.090
 3DP  CAH  CAI   single  1.524  0.020  1.524
 3DP  CAH  HAH1  single  0.970  0.020  1.090
 3DP  CAH  HAH2  single  0.970  0.020  1.090
 3DP  CAI  CAJ   single  1.524  0.020  1.524
 3DP  CAI  HAI1  single  0.970  0.020  1.090
 3DP  CAI  HAI2  single  0.970  0.020  1.090
 3DP  CAJ  CAK   single  1.523  0.020  1.523
 3DP  CAJ  HAJ1  single  0.970  0.020  1.090
 3DP  CAJ  HAJ2  single  0.970  0.020  1.090
 3DP  CAK  CAL   single  1.527  0.020  1.527
 3DP  CAK  HAK1  single  0.970  0.020  1.090
 3DP  CAK  HAK2  single  0.970  0.020  1.090
 3DP  CAL  CAN   single  1.517  0.020  1.517
 3DP  CAL  HAL1  single  0.970  0.020  1.090
 3DP  CAL  HAL2  single  0.970  0.020  1.090
 3DP  CAN  NAQ   single  1.511  0.020  1.511
 3DP  CAN  HAN1  single  0.970  0.020  1.090
 3DP  CAN  HAN2  single  0.970  0.020  1.090
 3DP  NAQ  CAB   single  1.487  0.020  1.487
 3DP  NAQ  CAC   single  1.488  0.020  1.488
 3DP  NAQ  CAO   single  1.509  0.020  1.509
 3DP  CAB  HAB1  single  0.970  0.020  1.090
 3DP  CAB  HAB2  single  0.970  0.020  1.090
 3DP  CAB  HAB3  single  0.970  0.020  1.090
 3DP  CAC  HAC1  single  0.970  0.020  1.090
 3DP  CAC  HAC2  single  0.970  0.020  1.090
 3DP  CAC  HAC3  single  0.970  0.020  1.090
 3DP  CAO  CAM   single  1.518  0.020  1.518
 3DP  CAO  HAO1  single  0.970  0.020  1.090
 3DP  CAO  HAO2  single  0.970  0.020  1.090
 3DP  CAM  CAP   single  1.521  0.020  1.521
 3DP  CAM  HAM1  single  0.970  0.020  1.090
 3DP  CAM  HAM2  single  0.970  0.020  1.090
 3DP  CAP  SAR   single  1.803  0.020  1.803
 3DP  CAP  HAP1  single  0.970  0.020  1.090
 3DP  CAP  HAP2  single  0.970  0.020  1.090
 3DP  SAR  OAF   deloc   1.476  0.020  1.476
 3DP  SAR  OAE   deloc   1.475  0.020  1.475
 3DP  SAR  OAD   deloc   1.476  0.020  1.476

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
 3DP  HAA3  CAA  HAA2  107.48  3.000
 3DP  HAA3  CAA  HAA1  107.61  3.000
 3DP  HAA2  CAA  HAA1  107.61  3.000
 3DP  HAA3  CAA  CAG   111.11  3.000
 3DP  HAA2  CAA  CAG   111.06  3.000
 3DP  HAA1  CAA  CAG   111.77  3.000
 3DP  HAG2  CAG  HAG1  106.07  3.000
 3DP  HAG2  CAG  CAH   109.29  3.000
 3DP  HAG1  CAG  CAH   109.29  3.000
 3DP  HAG2  CAG  CAA   109.66  3.000
 3DP  HAG1  CAG  CAA   109.66  3.000
 3DP  CAH   CAG  CAA   112.65  3.000
 3DP  HAH2  CAH  HAH1  105.97  3.000
 3DP  HAH2  CAH  CAI   109.33  3.000
 3DP  HAH1  CAH  CAI   109.37  3.000
 3DP  HAH2  CAH  CAG   109.22  3.000
 3DP  HAH1  CAH  CAG   109.21  3.000
 3DP  CAI   CAH  CAG   113.47  3.000
 3DP  HAI2  CAI  HAI1  106.10  3.000
 3DP  HAI2  CAI  CAJ   109.43  3.000
 3DP  HAI1  CAI  CAJ   109.36  3.000
 3DP  HAI2  CAI  CAH   109.47  3.000
 3DP  HAI1  CAI  CAH   109.42  3.000
 3DP  CAJ   CAI  CAH   112.83  3.000
 3DP  HAJ2  CAJ  HAJ1  106.12  3.000
 3DP  HAJ2  CAJ  CAK   109.26  3.000
 3DP  HAJ1  CAJ  CAK   109.38  3.000
 3DP  HAJ2  CAJ  CAI   109.27  3.000
 3DP  HAJ1  CAJ  CAI   109.35  3.000
 3DP  CAK   CAJ  CAI   113.22  3.000
 3DP  HAK2  CAK  HAK1  106.45  3.000
 3DP  HAK2  CAK  CAL   109.65  3.000
 3DP  HAK1  CAK  CAL   109.55  3.000
 3DP  HAK2  CAK  CAJ   109.63  3.000
 3DP  HAK1  CAK  CAJ   109.49  3.000
 3DP  CAL   CAK  CAJ   111.91  3.000
 3DP  HAL2  CAL  HAL1  107.31  3.000
 3DP  HAL2  CAL  CAN   111.14  3.000
 3DP  HAL1  CAL  CAN   111.26  3.000
 3DP  HAL2  CAL  CAK   108.58  3.000
 3DP  HAL1  CAL  CAK   108.73  3.000
 3DP  CAN   CAL  CAK   109.74  3.000
 3DP  HAN2  CAN  HAN1  107.97  3.000
 3DP  HAN2  CAN  NAQ   105.99  3.000
 3DP  HAN1  CAN  NAQ   105.94  3.000
 3DP  HAN2  CAN  CAL   110.25  3.000
 3DP  HAN1  CAN  CAL   110.13  3.000
 3DP  NAQ   CAN  CAL   116.17  3.000
 3DP  CAO   NAQ  CAC   110.18  3.000
 3DP  CAO   NAQ  CAB   110.15  3.000
 3DP  CAC   NAQ  CAB   109.62  3.000
 3DP  CAO   NAQ  CAN   106.33  3.000
 3DP  CAC   NAQ  CAN   110.27  3.000
 3DP  CAB   NAQ  CAN   110.23  3.000
 3DP  HAB3  CAB  HAB2  109.77  3.000
 3DP  HAB3  CAB  HAB1  109.98  3.000
 3DP  HAB2  CAB  HAB1  108.51  3.000
 3DP  HAB3  CAB  NAQ   109.18  3.000
 3DP  HAB2  CAB  NAQ   109.68  3.000
 3DP  HAB1  CAB  NAQ   109.70  3.000
 3DP  HAC3  CAC  HAC2  108.56  3.000
 3DP  HAC3  CAC  HAC1  110.05  3.000
 3DP  HAC2  CAC  HAC1  109.79  3.000
 3DP  HAC3  CAC  NAQ   109.63  3.000
 3DP  HAC2  CAC  NAQ   109.64  3.000
 3DP  HAC1  CAC  NAQ   109.16  3.000
 3DP  HAO2  CAO  HAO1  107.73  3.000
 3DP  HAO2  CAO  CAM   110.31  3.000
 3DP  HAO1  CAO  CAM   110.30  3.000
 3DP  HAO2  CAO  NAQ   106.20  3.000
 3DP  HAO1  CAO  NAQ   106.26  3.000
 3DP  CAM   CAO  NAQ   115.66  3.000
 3DP  HAM2  CAM  HAM1  107.80  3.000
 3DP  HAM2  CAM  CAP   109.07  3.000
 3DP  HAM1  CAM  CAP   109.00  3.000
 3DP  HAM2  CAM  CAO   111.09  3.000
 3DP  HAM1  CAM  CAO   111.07  3.000
 3DP  CAP   CAM  CAO   108.77  3.000
 3DP  HAP2  CAP  HAP1  107.74  3.000
 3DP  HAP2  CAP  SAR   107.20  3.000
 3DP  HAP1  CAP  SAR   107.01  3.000
 3DP  HAP2  CAP  CAM   111.18  3.000
 3DP  HAP1  CAP  CAM   111.24  3.000
 3DP  SAR   CAP  CAM   112.22  3.000
 3DP  OAD   SAR  OAE   113.35  3.000
 3DP  OAD   SAR  OAF   113.00  3.000
 3DP  OAE   SAR  OAF   113.19  3.000
 3DP  OAD   SAR  CAP   105.73  3.000
 3DP  OAE   SAR  CAP   104.96  3.000
 3DP  OAF   SAR  CAP   105.64  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
 3DP  Var_01  CAI   CAH  CAG  CAA   179.69  30.0  3
 3DP  Var_02  CAJ   CAI  CAH  CAG  -179.89  30.0  3
 3DP  Var_03  CAK   CAJ  CAI  CAH   179.49  30.0  3
 3DP  Var_04  CAL   CAK  CAJ  CAI  -179.77  30.0  3
 3DP  Var_05  CAN   CAL  CAK  CAJ   179.14  30.0  3
 3DP  Var_06  NAQ   CAN  CAL  CAK  -179.50  30.0  3
 3DP  Var_07  CAB   NAQ  CAN  CAL   -61.28  30.0  3
 3DP  Var_08  CAM   CAO  NAQ  CAN   179.63  30.0  3
 3DP  Var_09  CAP   CAM  CAO  NAQ   179.16  30.0  3
 3DP  Var_10  SAR   CAP  CAM  CAO  -179.33  30.0  3
 3DP  Var_11  OAF   SAR  CAP  CAM    59.87  30.0  3
 3DP  Var_12  HAA1  CAA  CAG  CAH   179.90  30.0  3
 3DP  Var_13  HAB1  CAB  NAQ  CAN    61.97  30.0  3
 3DP  Var_14  HAC1  CAC  NAQ  CAN    58.42  30.0  3

