# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 10:27:31 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: [dodecyl(dimethyl)ammonio]acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC[N+](C)(C)CC([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
 D9G  D9G  '[dodecyl(dimethyl)ammonio]acetate'  ligand  52  19  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D9G
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
 D9G  CAC   C  CH3    0  -0.662  10.5757  -0.4413  -0.0307
 D9G  CAD   C  CH2    0  -0.419   9.3273   0.4304  -0.0266
 D9G  CAE   C  CH2    0  -0.406   8.0404  -0.3855  -0.0008
 D9G  CAF   C  CH2    0  -0.412   6.7798   0.4704   0.0032
 D9G  CAG   C  CH2    0  -0.412   5.4974  -0.3520   0.0316
 D9G  CAH   C  CH2    0  -0.413   4.2332   0.4986   0.0361
 D9G  CAI   C  CH2    0  -0.413   2.9547  -0.3300   0.0595
 D9G  CAJ   C  CH2    0  -0.414   1.6869   0.5152   0.0580
 D9G  CAK   C  CH2    0  -0.415   0.4142  -0.3220   0.0716
 D9G  CAL   C  CH2    0  -0.416  -0.8548   0.5206   0.0541
 D9G  CAM   C  CH2    0  -0.476  -2.1178  -0.3382   0.0522
 D9G  CAN   C  CH2    0  -0.298  -3.3414   0.5574   0.0012
 D9G  NAO   N  NT     1  -0.382  -4.6813  -0.1375  -0.0128
 D9G  CAS   C  CH3    0  -0.555  -4.7740  -1.0387  -1.1936
 D9G  CAA   C  CH3    0  -0.555  -4.8635  -0.9151   1.2430
 D9G  CAP   C  CH2    0  -0.470  -5.7189   0.9497  -0.1044
 D9G  CAQ   C  C      0   0.439  -7.2220   0.5714  -0.1400
 D9G  OAB   O  OC    -1  -0.589  -7.9392   1.5782  -0.2274
 D9G  OAR   O  O      0  -0.571  -7.5716  -0.6181  -0.0843
 D9G  HAC1  H  HCH3   0   0.215  10.6136  -1.0762   0.8568
 D9G  HAC2  H  HCH3   0   0.216  10.5946  -1.0960  -0.9042
 D9G  HAC3  H  HCH3   0   0.225  11.4873   0.1573  -0.0471
 D9G  HAD1  H  HCH2   0   0.210   9.3487   1.0993   0.8395
 D9G  HAD2  H  HCH2   0   0.210   9.3278   1.0780  -0.9091
 D9G  HAE1  H  HCH2   0   0.206   8.0205  -1.0567  -0.8671
 D9G  HAE2  H  HCH2   0   0.205   8.0415  -1.0339   0.8829
 D9G  HAF1  H  HCH2   0   0.206   6.7998   1.1423   0.8687
 D9G  HAF2  H  HCH2   0   0.206   6.7770   1.1171  -0.8817
 D9G  HAG1  H  HCH2   0   0.206   5.4786  -1.0236  -0.8342
 D9G  HAG2  H  HCH2   0   0.206   5.5016  -0.9995   0.9158
 D9G  HAH1  H  HCH2   0   0.207   4.2487   1.1682   0.9034
 D9G  HAH2  H  HCH2   0   0.207   4.2290   1.1475  -0.8471
 D9G  HAI1  H  HCH2   0   0.207   2.9427  -1.0012  -0.8068
 D9G  HAI2  H  HCH2   0   0.207   2.9581  -0.9776   0.9436
 D9G  HAJ1  H  HCH2   0   0.210   1.6932   1.1833   0.9265
 D9G  HAJ2  H  HCH2   0   0.209   1.6847   1.1646  -0.8246
 D9G  HAK1  H  HCH2   0   0.213   0.4137  -0.9940  -0.7935
 D9G  HAK2  H  HCH2   0   0.214   0.4111  -0.9661   0.9577
 D9G  HAL1  H  HCH2   0   0.225  -0.8642   1.1870   0.9226
 D9G  HAL2  H  HCH2   0   0.224  -0.8500   1.1659  -0.8305
 D9G  HAM1  H  HCH2   0   0.249  -2.0843  -1.0062  -0.8108
 D9G  HAM2  H  HCH2   0   0.249  -2.1212  -0.9639   0.9473
 D9G  HAN1  H  HCH2   0   0.291  -3.3556   1.2250   0.8638
 D9G  HAN2  H  HCH2   0   0.291  -3.3129   1.1756  -0.8970
 D9G  HAS1  H  HCH3   0   0.283  -4.0394  -1.8326  -1.1052
 D9G  HAS2  H  HCH3   0   0.300  -5.7685  -1.4663  -1.2288
 D9G  HAS3  H  HCH3   0   0.280  -4.5824  -0.4594  -2.0937
 D9G  HAA1  H  HCH3   0   0.280  -4.7612  -0.2420   2.0911
 D9G  HAA2  H  HCH3   0   0.300  -5.8515  -1.3588   1.2380
 D9G  HAA3  H  HCH3   0   0.283  -4.1131  -1.6972   1.3025
 D9G  HAP1  H  HCH2   0   0.299  -5.5470   1.6072   0.7495
 D9G  HAP2  H  HCH2   0   0.299  -5.4850   1.5206  -1.0043

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
 D9G  CAC  CAD   single  1.523  0.020  1.523
 D9G  CAC  HAC1  single  0.970  0.020  1.090
 D9G  CAC  HAC2  single  0.970  0.020  1.090
 D9G  CAC  HAC3  single  0.970  0.020  1.090
 D9G  CAD  CAE   single  1.524  0.020  1.524
 D9G  CAD  HAD1  single  0.970  0.020  1.090
 D9G  CAD  HAD2  single  0.970  0.020  1.090
 D9G  CAE  CAF   single  1.524  0.020  1.524
 D9G  CAE  HAE1  single  0.970  0.020  1.090
 D9G  CAE  HAE2  single  0.970  0.020  1.090
 D9G  CAF  CAG   single  1.524  0.020  1.524
 D9G  CAF  HAF1  single  0.970  0.020  1.090
 D9G  CAF  HAF2  single  0.970  0.020  1.090
 D9G  CAG  CAH   single  1.524  0.020  1.524
 D9G  CAG  HAG1  single  0.970  0.020  1.090
 D9G  CAG  HAG2  single  0.970  0.020  1.090
 D9G  CAH  CAI   single  1.524  0.020  1.524
 D9G  CAH  HAH1  single  0.970  0.020  1.090
 D9G  CAH  HAH2  single  0.970  0.020  1.090
 D9G  CAI  CAJ   single  1.524  0.020  1.524
 D9G  CAI  HAI1  single  0.970  0.020  1.090
 D9G  CAI  HAI2  single  0.970  0.020  1.090
 D9G  CAJ  CAK   single  1.523  0.020  1.523
 D9G  CAJ  HAJ1  single  0.970  0.020  1.090
 D9G  CAJ  HAJ2  single  0.970  0.020  1.090
 D9G  CAK  CAL   single  1.523  0.020  1.523
 D9G  CAK  HAK1  single  0.970  0.020  1.090
 D9G  CAK  HAK2  single  0.970  0.020  1.090
 D9G  CAL  CAM   single  1.527  0.020  1.527
 D9G  CAL  HAL1  single  0.970  0.020  1.090
 D9G  CAL  HAL2  single  0.970  0.020  1.090
 D9G  CAM  CAN   single  1.517  0.020  1.517
 D9G  CAM  HAM1  single  0.970  0.020  1.090
 D9G  CAM  HAM2  single  0.970  0.020  1.090
 D9G  CAN  NAO   single  1.509  0.020  1.509
 D9G  CAN  HAN1  single  0.970  0.020  1.090
 D9G  CAN  HAN2  single  0.970  0.020  1.090
 D9G  NAO  CAS   single  1.488  0.020  1.488
 D9G  NAO  CAA   single  1.488  0.020  1.488
 D9G  NAO  CAP   single  1.506  0.020  1.506
 D9G  CAS  HAS1  single  0.970  0.020  1.090
 D9G  CAS  HAS2  single  0.970  0.020  1.090
 D9G  CAS  HAS3  single  0.970  0.020  1.090
 D9G  CAA  HAA1  single  0.970  0.020  1.090
 D9G  CAA  HAA2  single  0.970  0.020  1.090
 D9G  CAA  HAA3  single  0.970  0.020  1.090
 D9G  CAP  CAQ   single  1.550  0.020  1.550
 D9G  CAP  HAP1  single  0.970  0.020  1.090
 D9G  CAP  HAP2  single  0.970  0.020  1.090
 D9G  CAQ  OAB   deloc   1.239  0.020  1.239
 D9G  CAQ  OAR   deloc   1.241  0.020  1.241

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
 D9G  HAC3  CAC  HAC2  107.62  3.000
 D9G  HAC3  CAC  HAC1  107.60  3.000
 D9G  HAC2  CAC  HAC1  107.52  3.000
 D9G  HAC3  CAC  CAD   111.78  3.000
 D9G  HAC2  CAC  CAD   111.08  3.000
 D9G  HAC1  CAC  CAD   111.05  3.000
 D9G  HAD2  CAD  HAD1  106.05  3.000
 D9G  HAD2  CAD  CAE   109.31  3.000
 D9G  HAD1  CAD  CAE   109.28  3.000
 D9G  HAD2  CAD  CAC   109.65  3.000
 D9G  HAD1  CAD  CAC   109.63  3.000
 D9G  CAE   CAD  CAC   112.70  3.000
 D9G  HAE2  CAE  HAE1  105.96  3.000
 D9G  HAE2  CAE  CAF   109.33  3.000
 D9G  HAE1  CAE  CAF   109.33  3.000
 D9G  HAE2  CAE  CAD   109.24  3.000
 D9G  HAE1  CAE  CAD   109.26  3.000
 D9G  CAF   CAE  CAD   113.45  3.000
 D9G  HAF2  CAF  HAF1  106.02  3.000
 D9G  HAF2  CAF  CAG   109.35  3.000
 D9G  HAF1  CAF  CAG   109.37  3.000
 D9G  HAF2  CAF  CAE   109.35  3.000
 D9G  HAF1  CAF  CAE   109.35  3.000
 D9G  CAG   CAF  CAE   113.15  3.000
 D9G  HAG2  CAG  HAG1  105.99  3.000
 D9G  HAG2  CAG  CAH   109.30  3.000
 D9G  HAG1  CAG  CAH   109.28  3.000
 D9G  HAG2  CAG  CAF   109.32  3.000
 D9G  HAG1  CAG  CAF   109.30  3.000
 D9G  CAH   CAG  CAF   113.39  3.000
 D9G  HAH2  CAH  HAH1  106.03  3.000
 D9G  HAH2  CAH  CAI   109.34  3.000
 D9G  HAH1  CAH  CAI   109.39  3.000
 D9G  HAH2  CAH  CAG   109.35  3.000
 D9G  HAH1  CAH  CAG   109.37  3.000
 D9G  CAI   CAH  CAG   113.12  3.000
 D9G  HAI2  CAI  HAI1  106.01  3.000
 D9G  HAI2  CAI  CAJ   109.33  3.000
 D9G  HAI1  CAI  CAJ   109.26  3.000
 D9G  HAI2  CAI  CAH   109.34  3.000
 D9G  HAI1  CAI  CAH   109.28  3.000
 D9G  CAJ   CAI  CAH   113.36  3.000
 D9G  HAJ2  CAJ  HAJ1  106.09  3.000
 D9G  HAJ2  CAJ  CAK   109.34  3.000
 D9G  HAJ1  CAJ  CAK   109.44  3.000
 D9G  HAJ2  CAJ  CAI   109.34  3.000
 D9G  HAJ1  CAJ  CAI   109.43  3.000
 D9G  CAK   CAJ  CAI   112.97  3.000
 D9G  HAK2  CAK  HAK1  106.14  3.000
 D9G  HAK2  CAK  CAL   109.40  3.000
 D9G  HAK1  CAK  CAL   109.26  3.000
 D9G  HAK2  CAK  CAJ   109.43  3.000
 D9G  HAK1  CAK  CAJ   109.30  3.000
 D9G  CAL   CAK  CAJ   113.07  3.000
 D9G  HAL2  CAL  HAL1  106.40  3.000
 D9G  HAL2  CAL  CAM   109.52  3.000
 D9G  HAL1  CAL  CAM   109.64  3.000
 D9G  HAL2  CAL  CAK   109.36  3.000
 D9G  HAL1  CAL  CAK   109.56  3.000
 D9G  CAM   CAL  CAK   112.20  3.000
 D9G  HAM2  CAM  HAM1  107.31  3.000
 D9G  HAM2  CAM  CAN   111.30  3.000
 D9G  HAM1  CAM  CAN   111.06  3.000
 D9G  HAM2  CAM  CAL   108.89  3.000
 D9G  HAM1  CAM  CAL   108.64  3.000
 D9G  CAN   CAM  CAL   109.57  3.000
 D9G  HAN2  CAN  HAN1  107.73  3.000
 D9G  HAN2  CAN  NAO   106.05  3.000
 D9G  HAN1  CAN  NAO   106.12  3.000
 D9G  HAN2  CAN  CAM   109.95  3.000
 D9G  HAN1  CAN  CAM   110.19  3.000
 D9G  NAO   CAN  CAM   116.39  3.000
 D9G  CAP   NAO  CAA   110.13  3.000
 D9G  CAP   NAO  CAS   110.25  3.000
 D9G  CAA   NAO  CAS   110.21  3.000
 D9G  CAP   NAO  CAN   106.25  3.000
 D9G  CAA   NAO  CAN   109.96  3.000
 D9G  CAS   NAO  CAN   109.96  3.000
 D9G  HAS3  CAS  HAS2  110.19  3.000
 D9G  HAS3  CAS  HAS1  109.75  3.000
 D9G  HAS2  CAS  HAS1  109.60  3.000
 D9G  HAS3  CAS  NAO   108.86  3.000
 D9G  HAS2  CAS  NAO   108.79  3.000
 D9G  HAS1  CAS  NAO   109.64  3.000
 D9G  HAA3  CAA  HAA2  109.62  3.000
 D9G  HAA3  CAA  HAA1  109.77  3.000
 D9G  HAA2  CAA  HAA1  110.05  3.000
 D9G  HAA3  CAA  NAO   109.76  3.000
 D9G  HAA2  CAA  NAO   108.77  3.000
 D9G  HAA1  CAA  NAO   108.85  3.000
 D9G  HAP2  CAP  HAP1  107.24  3.000
 D9G  HAP2  CAP  CAQ   108.46  3.000
 D9G  HAP1  CAP  CAQ   108.53  3.000
 D9G  HAP2  CAP  NAO   106.27  3.000
 D9G  HAP1  CAP  NAO   106.19  3.000
 D9G  CAQ   CAP  NAO   119.56  3.000
 D9G  OAR   CAQ  OAB   128.23  3.000
 D9G  OAR   CAQ  CAP   120.39  3.000
 D9G  OAB   CAQ  CAP   111.38  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
 D9G  Var_01  CAF   CAE  CAD  CAC  -179.98  30.0  3
 D9G  Var_02  CAG   CAF  CAE  CAD  -179.90  30.0  3
 D9G  Var_03  CAH   CAG  CAF  CAE   179.99  30.0  3
 D9G  Var_04  CAI   CAH  CAG  CAF   179.79  30.0  3
 D9G  Var_05  CAJ   CAI  CAH  CAG  -179.75  30.0  3
 D9G  Var_06  CAK   CAJ  CAI  CAH   179.60  30.0  3
 D9G  Var_07  CAL   CAK  CAJ  CAI  -179.34  30.0  3
 D9G  Var_08  CAM   CAL  CAK  CAJ   179.36  30.0  3
 D9G  Var_09  CAN   CAM  CAL  CAK  -178.66  30.0  3
 D9G  Var_10  NAO   CAN  CAM  CAL   179.75  30.0  3
 D9G  Var_11  CAS   NAO  CAN  CAM   -59.11  30.0  3
 D9G  Var_12  CAQ   CAP  NAO  CAN  -180.00  30.0  3
 D9G  Var_13  OAB   CAQ  CAP  NAO  -179.43  30.0  3
 D9G  Var_14  HAC1  CAC  CAD  CAE   -59.70  30.0  3
 D9G  Var_15  HAS1  CAS  NAO  CAN    64.60  30.0  3
 D9G  Var_16  HAA1  CAA  NAO  CAN    56.89  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
 D9G  plan-1  CAP  0.020
 D9G  plan-1  CAQ  0.020
 D9G  plan-1  OAB  0.020
 D9G  plan-1  OAR  0.020

