# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 15:15:40 2020
#   Inital geometry file: a 234 line input string
#   Ligand name: N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-6-phenylhexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc2ccccc2
#
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
 C6Q  C6Q  N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-6-phenylhexanamide  ligand  109  46  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C6Q
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
 C6Q  N     N  NH1   0  -0.633   -2.2701   0.8429  -0.9153
 C6Q  C5    C  CH2   0  -0.411   13.0038  -1.8086   0.2952
 C6Q  C6    C  CH2   0  -0.411   11.9352  -0.7250   0.3691
 C6Q  C2    C  CH2   0  -0.420   16.7991  -1.9708   1.2213
 C6Q  C3    C  CH2   0  -0.406   15.4355  -2.4308   0.7207
 C6Q  C4    C  CH2   0  -0.411   14.3695  -1.3441   0.7852
 C6Q  O25   O  O     0  -0.507   -2.8629  -0.7042  -2.4482
 C6Q  C25   C  C     0   0.583   -2.8098  -0.3313  -1.2841
 C6Q  C26   C  CH2   0  -0.585   -3.3405  -1.1673  -0.1389
 C6Q  C27   C  CH2   0  -0.410   -4.3631  -2.2063  -0.5722
 C6Q  C28   C  CH2   0  -0.422   -4.9922  -2.9192   0.6168
 C6Q  C29   C  CH2   0  -0.410   -6.0079  -3.9742   0.1990
 C6Q  C30   C  CH2   0  -0.505   -6.6620  -4.6673   1.3947
 C6Q  CI    C  CR6   0   0.138   -7.6699  -5.6990   0.9729
 C6Q  CJ2   C  CR16  0  -0.314   -7.2915  -7.0228   0.7573
 C6Q  CK2   C  CR16  0  -0.239   -8.2130  -7.9687   0.3272
 C6Q  CL    C  CR16  0  -0.276   -9.5344  -7.6037   0.1033
 C6Q  CK1   C  CR16  0  -0.239   -9.9242  -6.2868   0.3120
 C6Q  CJ1   C  CR16  0  -0.314   -8.9983  -5.3454   0.7420
 C6Q  C17   C  CH1   0  -0.184   -1.7102   1.8123  -1.8279
 C6Q  C18   C  CH2   0  -0.126   -2.6847   2.9740  -1.9768
 C6Q  O18   O  O2    0  -0.495   -2.8380   3.6029  -0.7198
 C6Q  C19   C  CH1   0   0.254   -4.0269   4.3016  -0.5557
 C6Q  C20   C  CH1   0  -0.017   -3.8960   5.2218   0.6619
 C6Q  O20   O  OH1   0  -0.669   -2.7598   6.0470   0.5959
 C6Q  C21   C  CH1   0   0.003   -3.8097   4.3959   1.9388
 C6Q  O21   O  OH1   0  -0.677   -3.8084   5.2092   3.0886
 C6Q  C22   C  CH1   0  -0.003   -5.0146   3.4625   2.0309
 C6Q  O22   O  OH1   0  -0.674   -6.2160   4.1764   2.1924
 C6Q  C23   C  CH1   0  -0.011   -5.0909   2.6317   0.7582
 C6Q  C24   C  CH2   0  -0.160   -6.2952   1.7160   0.7320
 C6Q  O24   O  OH1   0  -0.656   -6.1707   0.8436  -0.3664
 C6Q  O19   O  O2    0  -0.499   -5.1316   3.4525  -0.3973
 C6Q  C16   C  CH1   0   0.036   -0.3037   2.2495  -1.3652
 C6Q  O16   O  OH1   0  -0.659    0.0807   3.4555  -1.9821
 C6Q  C15   C  CH1   0   0.017    0.7776   1.1759  -1.6053
 C6Q  O15   O  OH1   0  -0.654    0.4050  -0.0920  -1.1157
 C6Q  C14   C  CH2   0  -0.451    2.1335   1.6168  -1.0538
 C6Q  C13   C  CH2   0  -0.409    3.2360   0.5835  -1.2544
 C6Q  C12   C  CH2   0  -0.413    4.5952   1.0698  -0.7663
 C6Q  C11   C  CH2   0  -0.411    5.6860   0.0137  -0.8943
 C6Q  C10   C  CH2   0  -0.411    7.0507   0.4889  -0.4123
 C6Q  C9    C  CH2   0  -0.411    8.1292  -0.5828  -0.5117
 C6Q  C8    C  CH2   0  -0.411    9.4961  -0.1127  -0.0306
 C6Q  C7    C  CH2   0  -0.411   10.5682  -1.1920  -0.1147
 C6Q  C1    C  CH3   0  -0.661   17.8548  -3.0660   1.1594
 C6Q  HN    H  HNH1  0   0.394   -2.2912   1.0919   0.0605
 C6Q  H5    H  HCH2  0   0.206   12.6824  -2.6748   0.8846
 C6Q  H5A   H  HCH2  0   0.206   13.0902  -2.1628  -0.7380
 C6Q  H6    H  HCH2  0   0.205   11.8515  -0.3694   1.4020
 C6Q  H6A   H  HCH2  0   0.206   12.2541   0.1406  -0.2225
 C6Q  H2    H  HCH2  0   0.210   17.1287  -1.1087   0.6328
 C6Q  H2A   H  HCH2  0   0.209   16.7039  -1.6138   2.2515
 C6Q  H3    H  HCH2  0   0.205   15.5299  -2.7864  -0.3115
 C6Q  H3A   H  HCH2  0   0.205   15.1076  -3.2959   1.3082
 C6Q  H4    H  HCH2  0   0.206   14.6939  -0.4810   0.1930
 C6Q  H4A   H  HCH2  0   0.205   14.2810  -0.9855   1.8167
 C6Q  H26   H  HCH2  0   0.262   -2.4898  -1.6569   0.3473
 C6Q  H26A  H  HCH2  0   0.248   -3.7824  -0.5112   0.6155
 C6Q  H27   H  HCH2  0   0.220   -5.1498  -1.7205  -1.1544
 C6Q  H27A  H  HCH2  0   0.218   -3.8931  -2.9382  -1.2332
 C6Q  H28   H  HCH2  0   0.213   -4.2119  -3.3879   1.2263
 C6Q  H28A  H  HCH2  0   0.212   -5.4820  -2.1816   1.2622
 C6Q  H29   H  HCH2  0   0.219   -6.7841  -3.5104  -0.4184
 C6Q  H29A  H  HCH2  0   0.221   -5.5209  -4.7242  -0.4326
 C6Q  H30   H  HCH2  0   0.236   -5.8864  -5.1357   2.0068
 C6Q  H30A  H  HCH2  0   0.236   -7.1444  -3.9146   2.0244
 C6Q  HJ2   H  HCR6  0   0.244   -6.2629  -7.3181   0.9326
 C6Q  HK2   H  HCR6  0   0.251   -7.9000  -8.9932   0.1699
 C6Q  HL    H  HCR6  0   0.252  -10.2555  -8.3405  -0.2272
 C6Q  HK1   H  HCR6  0   0.252  -10.9525  -5.9929   0.1427
 C6Q  HJ1   H  HCR6  0   0.244   -9.3129  -4.3205   0.9048
 C6Q  H17   H  HCH1  0   0.262   -1.6313   1.3370  -2.8096
 C6Q  H18   H  HCH2  0   0.216   -2.3368   3.6938  -2.7245
 C6Q  H18A  H  HCH2  0   0.227   -3.6348   2.5619  -2.3320
 C6Q  H19   H  HCH1  0   0.229   -4.2538   4.8986  -1.4502
 C6Q  H20   H  HCH1  0   0.228   -4.8132   5.8233   0.7023
 C6Q  HO20  H  HOH1  0   0.459   -2.9477   6.7873   0.0113
 C6Q  H21   H  HCH1  0   0.218   -2.9031   3.7746   1.9024
 C6Q  HO21  H  HOH1  0   0.454   -3.1739   5.9216   2.9540
 C6Q  H22   H  HCH1  0   0.232   -4.8539   2.7682   2.8698
 C6Q  HO22  H  HOH1  0   0.451   -6.0953   4.7966   2.9198
 C6Q  H23   H  HCH1  0   0.220   -4.1965   1.9980   0.7471
 C6Q  H24   H  HCH2  0   0.201   -6.3176   1.1693   1.6839
 C6Q  H24A  H  HCH2  0   0.206   -7.2172   2.3068   0.6775
 C6Q  HO24  H  HOH1  0   0.454   -6.9235   0.2465  -0.3566
 C6Q  H16   H  HCH1  0   0.228   -0.3471   2.4709  -0.2914
 C6Q  HO16  H  HOH1  0   0.446    0.2316   3.2892  -2.9194
 C6Q  H15   H  HCH1  0   0.219    0.8704   1.0412  -2.6919
 C6Q  HO15  H  HOH1  0   0.439    0.3217  -0.0382  -0.1577
 C6Q  H14   H  HCH2  0   0.226    2.4276   2.5547  -1.5303
 C6Q  H14A  H  HCH2  0   0.213    2.0307   1.8383   0.0162
 C6Q  H13   H  HCH2  0   0.211    2.9767  -0.3409  -0.7315
 C6Q  H13A  H  HCH2  0   0.207    3.3062   0.3240  -2.3166
 C6Q  H12   H  HCH2  0   0.207    4.8874   1.9664  -1.3243
 C6Q  H12A  H  HCH2  0   0.206    4.5149   1.3796   0.2815
 C6Q  H11   H  HCH2  0   0.206    5.3909  -0.8770  -0.3280
 C6Q  H11A  H  HCH2  0   0.206    5.7621  -0.3057  -1.9395
 C6Q  H10   H  HCH2  0   0.206    7.3563   1.3677  -0.9913
 C6Q  H10A  H  HCH2  0   0.205    6.9707   0.8257   0.6272
 C6Q  H9    H  HCH2  0   0.206    7.8214  -1.4592   0.0698
 C6Q  H9A   H  HCH2  0   0.206    8.2080  -0.9231  -1.5501
 C6Q  H8    H  HCH2  0   0.206    9.8095   0.7574  -0.6185
 C6Q  H8A   H  HCH2  0   0.205    9.4152   0.2367   1.0047
 C6Q  H7    H  HCH2  0   0.206   10.6500  -1.5420  -1.1497
 C6Q  H7A   H  HCH2  0   0.206   10.2528  -2.0616   0.4731
 C6Q  H1    H  HCH3  0   0.215   17.5574  -3.9328   1.7529
 C6Q  H1A   H  HCH3  0   0.215   18.0102  -3.4088   0.1348
 C6Q  H1B   H  HCH3  0   0.225   18.8163  -2.7199   1.5404

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
 C6Q  N    C25   single    1.344  0.020  1.344
 C6Q  N    C17   single    1.444  0.020  1.444
 C6Q  C5   C6    single    1.524  0.020  1.524
 C6Q  C5   C4    single    1.524  0.020  1.524
 C6Q  C6   C7    single    1.523  0.020  1.523
 C6Q  C2   C3    single    1.524  0.020  1.524
 C6Q  C2   C1    single    1.522  0.020  1.522
 C6Q  C3   C4    single    1.524  0.020  1.524
 C6Q  O25  C25   double    1.223  0.020  1.223
 C6Q  C25  C26   single    1.514  0.020  1.514
 C6Q  C26  C27   single    1.521  0.020  1.521
 C6Q  C27  C28   single    1.522  0.020  1.522
 C6Q  C28  C29   single    1.523  0.020  1.523
 C6Q  C29  C30   single    1.529  0.020  1.529
 C6Q  C30  CI    single    1.503  0.020  1.503
 C6Q  CI   CJ2   aromatic  1.394  0.020  1.394
 C6Q  CI   CJ1   aromatic  1.394  0.020  1.394
 C6Q  CJ2  CK2   aromatic  1.389  0.020  1.389
 C6Q  CK2  CL    aromatic  1.389  0.020  1.389
 C6Q  CL   CK1   aromatic  1.389  0.020  1.389
 C6Q  CK1  CJ1   aromatic  1.389  0.020  1.389
 C6Q  C17  C18   single    1.524  0.020  1.524
 C6Q  C17  C16   single    1.544  0.020  1.544
 C6Q  C18  O18   single    1.414  0.020  1.414
 C6Q  O18  C19   single    1.389  0.020  1.389
 C6Q  C19  C20   single    1.532  0.020  1.532
 C6Q  C19  O19   single    1.402  0.020  1.402
 C6Q  C20  O20   single    1.406  0.020  1.406
 C6Q  C20  C21   single    1.523  0.020  1.523
 C6Q  C21  O21   single    1.408  0.020  1.408
 C6Q  C21  C22   single    1.527  0.020  1.527
 C6Q  C22  O22   single    1.407  0.020  1.407
 C6Q  C22  C23   single    1.522  0.020  1.522
 C6Q  C23  C24   single    1.513  0.020  1.513
 C6Q  C23  O19   single    1.418  0.020  1.418
 C6Q  C24  O24   single    1.408  0.020  1.408
 C6Q  C16  O16   single    1.408  0.020  1.408
 C6Q  C16  C15   single    1.543  0.020  1.543
 C6Q  C15  O15   single    1.409  0.020  1.409
 C6Q  C15  C14   single    1.529  0.020  1.529
 C6Q  C14  C13   single    1.524  0.020  1.524
 C6Q  C13  C12   single    1.524  0.020  1.524
 C6Q  C12  C11   single    1.524  0.020  1.524
 C6Q  C11  C10   single    1.523  0.020  1.523
 C6Q  C10  C9    single    1.524  0.020  1.524
 C6Q  C9   C8    single    1.523  0.020  1.523
 C6Q  C8   C7    single    1.524  0.020  1.524
 C6Q  N    HN    single    0.860  0.020  1.020
 C6Q  C5   H5    single    0.970  0.020  1.090
 C6Q  C5   H5A   single    0.970  0.020  1.090
 C6Q  C6   H6    single    0.970  0.020  1.090
 C6Q  C6   H6A   single    0.970  0.020  1.090
 C6Q  C2   H2    single    0.970  0.020  1.090
 C6Q  C2   H2A   single    0.970  0.020  1.090
 C6Q  C3   H3    single    0.970  0.020  1.090
 C6Q  C3   H3A   single    0.970  0.020  1.090
 C6Q  C4   H4    single    0.970  0.020  1.090
 C6Q  C4   H4A   single    0.970  0.020  1.090
 C6Q  C26  H26   single    0.970  0.020  1.090
 C6Q  C26  H26A  single    0.970  0.020  1.090
 C6Q  C27  H27   single    0.970  0.020  1.090
 C6Q  C27  H27A  single    0.970  0.020  1.090
 C6Q  C28  H28   single    0.970  0.020  1.090
 C6Q  C28  H28A  single    0.970  0.020  1.090
 C6Q  C29  H29   single    0.970  0.020  1.090
 C6Q  C29  H29A  single    0.970  0.020  1.090
 C6Q  C30  H30   single    0.970  0.020  1.090
 C6Q  C30  H30A  single    0.970  0.020  1.090
 C6Q  CJ2  HJ2   single    0.930  0.020  1.080
 C6Q  CK2  HK2   single    0.930  0.020  1.080
 C6Q  CL   HL    single    0.930  0.020  1.080
 C6Q  CK1  HK1   single    0.930  0.020  1.080
 C6Q  CJ1  HJ1   single    0.930  0.020  1.080
 C6Q  C17  H17   single    0.970  0.020  1.090
 C6Q  C18  H18   single    0.970  0.020  1.090
 C6Q  C18  H18A  single    0.970  0.020  1.090
 C6Q  C19  H19   single    0.970  0.020  1.090
 C6Q  C20  H20   single    0.970  0.020  1.090
 C6Q  O20  HO20  single    0.850  0.020  0.980
 C6Q  C21  H21   single    0.970  0.020  1.090
 C6Q  O21  HO21  single    0.850  0.020  0.980
 C6Q  C22  H22   single    0.970  0.020  1.090
 C6Q  O22  HO22  single    0.850  0.020  0.980
 C6Q  C23  H23   single    0.970  0.020  1.090
 C6Q  C24  H24   single    0.970  0.020  1.090
 C6Q  C24  H24A  single    0.970  0.020  1.090
 C6Q  O24  HO24  single    0.850  0.020  0.980
 C6Q  C16  H16   single    0.970  0.020  1.090
 C6Q  O16  HO16  single    0.850  0.020  0.980
 C6Q  C15  H15   single    0.970  0.020  1.090
 C6Q  O15  HO15  single    0.850  0.020  0.980
 C6Q  C14  H14   single    0.970  0.020  1.090
 C6Q  C14  H14A  single    0.970  0.020  1.090
 C6Q  C13  H13   single    0.970  0.020  1.090
 C6Q  C13  H13A  single    0.970  0.020  1.090
 C6Q  C12  H12   single    0.970  0.020  1.090
 C6Q  C12  H12A  single    0.970  0.020  1.090
 C6Q  C11  H11   single    0.970  0.020  1.090
 C6Q  C11  H11A  single    0.970  0.020  1.090
 C6Q  C10  H10   single    0.970  0.020  1.090
 C6Q  C10  H10A  single    0.970  0.020  1.090
 C6Q  C9   H9    single    0.970  0.020  1.090
 C6Q  C9   H9A   single    0.970  0.020  1.090
 C6Q  C8   H8    single    0.970  0.020  1.090
 C6Q  C8   H8A   single    0.970  0.020  1.090
 C6Q  C7   H7    single    0.970  0.020  1.090
 C6Q  C7   H7A   single    0.970  0.020  1.090
 C6Q  C1   H1    single    0.970  0.020  1.090
 C6Q  C1   H1A   single    0.970  0.020  1.090
 C6Q  C1   H1B   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
 C6Q  HN    N    C17  117.02  3.000
 C6Q  HN    N    C25  118.25  3.000
 C6Q  C17   N    C25  124.66  3.000
 C6Q  H5A   C5   H5   105.95  3.000
 C6Q  H5A   C5   C4   109.34  3.000
 C6Q  H5    C5   C4   109.32  3.000
 C6Q  H5A   C5   C6   109.33  3.000
 C6Q  H5    C5   C6   109.29  3.000
 C6Q  C4    C5   C6   113.35  3.000
 C6Q  H6A   C6   H6   105.95  3.000
 C6Q  H6A   C6   C7   109.38  3.000
 C6Q  H6    C6   C7   109.29  3.000
 C6Q  H6A   C6   C5   109.36  3.000
 C6Q  H6    C6   C5   109.27  3.000
 C6Q  C7    C6   C5   113.32  3.000
 C6Q  H2A   C2   H2   105.98  3.000
 C6Q  H2A   C2   C1   109.47  3.000
 C6Q  H2    C2   C1   109.63  3.000
 C6Q  H2A   C2   C3   109.26  3.000
 C6Q  H2    C2   C3   109.31  3.000
 C6Q  C1    C2   C3   112.96  3.000
 C6Q  H3A   C3   H3   105.94  3.000
 C6Q  H3A   C3   C4   109.33  3.000
 C6Q  H3    C3   C4   109.37  3.000
 C6Q  H3A   C3   C2   109.26  3.000
 C6Q  H3    C3   C2   109.29  3.000
 C6Q  C4    C3   C2   113.39  3.000
 C6Q  H4A   C4   H4   105.95  3.000
 C6Q  H4A   C4   C3   109.26  3.000
 C6Q  H4    C4   C3   109.38  3.000
 C6Q  H4A   C4   C5   109.28  3.000
 C6Q  H4    C4   C5   109.37  3.000
 C6Q  C3    C4   C5   113.34  3.000
 C6Q  C26   C25  O25  122.42  3.000
 C6Q  C26   C25  N    114.56  3.000
 C6Q  O25   C25  N    123.01  3.000
 C6Q  H26A  C26  H26  106.01  3.000
 C6Q  H26A  C26  C27  109.56  3.000
 C6Q  H26   C26  C27  110.08  3.000
 C6Q  H26A  C26  C25  109.41  3.000
 C6Q  H26   C26  C25  108.08  3.000
 C6Q  C27   C26  C25  113.42  3.000
 C6Q  H27A  C27  H27  106.57  3.000
 C6Q  H27A  C27  C28  109.67  3.000
 C6Q  H27   C27  C28  109.08  3.000
 C6Q  H27A  C27  C26  109.92  3.000
 C6Q  H27   C27  C26  109.40  3.000
 C6Q  C28   C27  C26  112.04  3.000
 C6Q  H28A  C28  H28  106.18  3.000
 C6Q  H28A  C28  C29  109.26  3.000
 C6Q  H28   C28  C29  109.35  3.000
 C6Q  H28A  C28  C27  109.24  3.000
 C6Q  H28   C28  C27  109.91  3.000
 C6Q  C29   C28  C27  112.69  3.000
 C6Q  H29A  C29  H29  106.28  3.000
 C6Q  H29A  C29  C30  109.33  3.000
 C6Q  H29   C29  C30  109.25  3.000
 C6Q  H29A  C29  C28  109.64  3.000
 C6Q  H29   C29  C28  109.51  3.000
 C6Q  C30   C29  C28  112.63  3.000
 C6Q  H30A  C30  H30  106.58  3.000
 C6Q  H30A  C30  CI   109.77  3.000
 C6Q  H30   C30  CI   109.81  3.000
 C6Q  H30A  C30  C29  109.09  3.000
 C6Q  H30   C30  C29  109.18  3.000
 C6Q  CI    C30  C29  112.25  3.000
 C6Q  CJ1   CI   CJ2  118.30  3.000
 C6Q  CJ1   CI   C30  120.77  3.000
 C6Q  CJ2   CI   C30  120.89  3.000
 C6Q  HJ2   CJ2  CK2  119.60  3.000
 C6Q  HJ2   CJ2  CI   119.42  3.000
 C6Q  CK2   CJ2  CI   120.97  3.000
 C6Q  HK2   CK2  CL   120.01  3.000
 C6Q  HK2   CK2  CJ2  119.84  3.000
 C6Q  CL    CK2  CJ2  120.14  3.000
 C6Q  HL    CL   CK1  120.27  3.000
 C6Q  HL    CL   CK2  120.27  3.000
 C6Q  CK1   CL   CK2  119.46  3.000
 C6Q  HK1   CK1  CJ1  119.84  3.000
 C6Q  HK1   CK1  CL   120.02  3.000
 C6Q  CJ1   CK1  CL   120.14  3.000
 C6Q  HJ1   CJ1  CK1  119.59  3.000
 C6Q  HJ1   CJ1  CI   119.43  3.000
 C6Q  CK1   CJ1  CI   120.98  3.000
 C6Q  H17   C17  C16  109.05  3.000
 C6Q  H17   C17  C18  106.85  3.000
 C6Q  C16   C17  C18  113.34  3.000
 C6Q  H17   C17  N    107.66  3.000
 C6Q  C16   C17  N    110.72  3.000
 C6Q  C18   C17  N    108.99  3.000
 C6Q  H18A  C18  H18  107.56  3.000
 C6Q  H18A  C18  O18  111.21  3.000
 C6Q  H18   C18  O18  110.44  3.000
 C6Q  H18A  C18  C17  107.45  3.000
 C6Q  H18   C18  C17  111.39  3.000
 C6Q  O18   C18  C17  108.77  3.000
 C6Q  C19   O18  C18  114.94  3.000
 C6Q  H19   C19  O19  104.96  3.000
 C6Q  H19   C19  C20  109.77  3.000
 C6Q  O19   C19  C20  109.96  3.000
 C6Q  H19   C19  O18  110.72  3.000
 C6Q  O19   C19  O18  112.53  3.000
 C6Q  C20   C19  O18  108.85  3.000
 C6Q  H20   C20  C21  108.27  3.000
 C6Q  H20   C20  O20  110.83  3.000
 C6Q  C21   C20  O20  108.17  3.000
 C6Q  H20   C20  C19  106.68  3.000
 C6Q  C21   C20  C19  110.21  3.000
 C6Q  O20   C20  C19  112.61  3.000
 C6Q  HO20  O20  C20  108.81  3.000
 C6Q  H21   C21  C22  107.89  3.000
 C6Q  H21   C21  O21  110.64  3.000
 C6Q  C22   C21  O21  107.73  3.000
 C6Q  H21   C21  C20  108.98  3.000
 C6Q  C22   C21  C20  109.72  3.000
 C6Q  O21   C21  C20  111.80  3.000
 C6Q  HO21  O21  C21  108.27  3.000
 C6Q  H22   C22  C23  107.48  3.000
 C6Q  H22   C22  O22  110.93  3.000
 C6Q  C23   C22  O22  109.29  3.000
 C6Q  H22   C22  C21  108.44  3.000
 C6Q  C23   C22  C21  108.83  3.000
 C6Q  O22   C22  C21  111.75  3.000
 C6Q  HO22  O22  C22  107.84  3.000
 C6Q  H23   C23  O19  110.47  3.000
 C6Q  H23   C23  C24  107.42  3.000
 C6Q  O19   C23  C24  108.26  3.000
 C6Q  H23   C23  C22  106.45  3.000
 C6Q  O19   C23  C22  111.53  3.000
 C6Q  C24   C23  C22  112.63  3.000
 C6Q  H24A  C24  H24  107.11  3.000
 C6Q  H24A  C24  O24  111.68  3.000
 C6Q  H24   C24  O24  111.69  3.000
 C6Q  H24A  C24  C23  110.12  3.000
 C6Q  H24   C24  C23  107.61  3.000
 C6Q  O24   C24  C23  108.55  3.000
 C6Q  HO24  O24  C24  107.91  3.000
 C6Q  C23   O19  C19  114.83  3.000
 C6Q  H16   C16  C15  108.69  3.000
 C6Q  H16   C16  O16  105.47  3.000
 C6Q  C15   C16  O16  109.66  3.000
 C6Q  H16   C16  C17  108.33  3.000
 C6Q  C15   C16  C17  113.26  3.000
 C6Q  O16   C16  C17  111.09  3.000
 C6Q  HO16  O16  C16  108.73  3.000
 C6Q  H15   C15  C14  108.49  3.000
 C6Q  H15   C15  O15  104.82  3.000
 C6Q  C14   C15  O15  111.63  3.000
 C6Q  H15   C15  C16  107.36  3.000
 C6Q  C14   C15  C16  111.39  3.000
 C6Q  O15   C15  C16  112.75  3.000
 C6Q  HO15  O15  C15  108.56  3.000
 C6Q  H14A  C14  H14  106.10  3.000
 C6Q  H14A  C14  C13  109.44  3.000
 C6Q  H14   C14  C13  109.26  3.000
 C6Q  H14A  C14  C15  109.08  3.000
 C6Q  H14   C14  C15  109.21  3.000
 C6Q  C13   C14  C15  113.48  3.000
 C6Q  H13A  C13  H13  106.18  3.000
 C6Q  H13A  C13  C12  109.20  3.000
 C6Q  H13   C13  C12  109.16  3.000
 C6Q  H13A  C13  C14  109.54  3.000
 C6Q  H13   C13  C14  109.80  3.000
 C6Q  C12   C13  C14  112.74  3.000
 C6Q  H12A  C12  H12  105.97  3.000
 C6Q  H12A  C12  C11  109.20  3.000
 C6Q  H12   C12  C11  109.49  3.000
 C6Q  H12A  C12  C13  109.34  3.000
 C6Q  H12   C12  C13  109.63  3.000
 C6Q  C11   C12  C13  112.98  3.000
 C6Q  H11A  C11  H11  105.95  3.000
 C6Q  H11A  C11  C10  109.30  3.000
 C6Q  H11   C11  C10  109.35  3.000
 C6Q  H11A  C11  C12  109.38  3.000
 C6Q  H11   C11  C12  109.10  3.000
 C6Q  C10   C11  C12  113.48  3.000
 C6Q  H10A  C10  H10  105.97  3.000
 C6Q  H10A  C10  C9   109.26  3.000
 C6Q  H10   C10  C9   109.40  3.000
 C6Q  H10A  C10  C11  109.31  3.000
 C6Q  H10   C10  C11  109.44  3.000
 C6Q  C9    C10  C11  113.20  3.000
 C6Q  H9A   C9   H9   105.95  3.000
 C6Q  H9A   C9   C8   109.31  3.000
 C6Q  H9    C9   C8   109.34  3.000
 C6Q  H9A   C9   C10  109.34  3.000
 C6Q  H9    C9   C10  109.21  3.000
 C6Q  C8    C9   C10  113.42  3.000
 C6Q  H8A   C8   H8   105.96  3.000
 C6Q  H8A   C8   C7   109.27  3.000
 C6Q  H8    C8   C7   109.37  3.000
 C6Q  H8A   C8   C9   109.30  3.000
 C6Q  H8    C8   C9   109.40  3.000
 C6Q  C7    C8   C9   113.28  3.000
 C6Q  H7A   C7   H7   105.95  3.000
 C6Q  H7A   C7   C8   109.27  3.000
 C6Q  H7    C7   C8   109.33  3.000
 C6Q  H7A   C7   C6   109.34  3.000
 C6Q  H7    C7   C6   109.32  3.000
 C6Q  C8    C7   C6   113.37  3.000
 C6Q  H1B   C1   H1A  107.58  3.000
 C6Q  H1B   C1   H1   107.59  3.000
 C6Q  H1A   C1   H1   107.44  3.000
 C6Q  H1B   C1   C2   111.64  3.000
 C6Q  H1A   C1   C2   111.27  3.000
 C6Q  H1    C1   C2   111.11  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
 C6Q  CONST_01  CL   CK2  CJ2  CI      0.00   0.0  0
 C6Q  CONST_02  CL   CK1  CJ1  CI      0.00   0.0  0
 C6Q  CONST_03  CK1  CJ1  CI   CJ2     0.00   0.0  0
 C6Q  CONST_04  CK1  CL   CK2  CJ2     0.00   0.0  0
 C6Q  CONST_05  CJ1  CI   CJ2  CK2     0.00   0.0  0
 C6Q  CONST_06  CJ1  CK1  CL   CK2     0.00   0.0  0
 C6Q  CONST_07  CK2  CJ2  CI   C30   180.00   0.0  0
 C6Q  CONST_08  CK1  CJ1  CI   C30   180.00   0.0  0
 C6Q  CONST_09  HK2  CK2  CJ2  CI    180.00   0.0  0
 C6Q  CONST_10  HK1  CK1  CJ1  CI    180.00   0.0  0
 C6Q  CONST_11  HJ1  CJ1  CI   CJ2   180.00   0.0  0
 C6Q  CONST_12  HL   CL   CK2  CJ2   180.00   0.0  0
 C6Q  CONST_13  HJ2  CJ2  CK2  CL    180.00   0.0  0
 C6Q  CONST_14  C17  N    C25  O25     0.00   0.0  0
 C6Q  CONST_15  C17  N    C25  C26   180.00   0.0  0
 C6Q  CONST_16  HN   N    C25  O25   180.00   0.0  0
 C6Q  Var_01    CJ2  CI   C30  C29    89.93  30.0  2
 C6Q  Var_02    CI   C30  C29  C28   179.56  30.0  3
 C6Q  Var_03    H18  C18  O18  C19    81.52  30.0  2
 C6Q  Var_04    C27  C26  C25  N     159.15  30.0  3
 C6Q  Var_05    C8   C7   C6   C5    179.52  30.0  3
 C6Q  Var_06    C2   C3   C4   C5   -179.52  30.0  1
 C6Q  Var_07    C3   C4   C5   C6    179.59  30.0  3
 C6Q  Var_08    C9   C8   C7   C6   -179.87  30.0  1
 C6Q  Var_09    C7   C6   C5   C4   -179.72  30.0  3
 C6Q  Var_10    C1   C2   C3   C4    179.70  30.0  1
 C6Q  Var_11    C28  C27  C26  C25  -173.48  30.0  3
 C6Q  Var_12    C29  C28  C27  C26  -179.37  30.0  3
 C6Q  Var_13    C30  C29  C28  C27  -178.70  30.0  3
 C6Q  Var_14    C12  C13  C14  C15   176.92  30.0  3
 C6Q  Var_15    C11  C12  C13  C14   176.86  30.0  3
 C6Q  Var_16    C10  C11  C12  C13   179.87  30.0  3
 C6Q  Var_17    C9   C10  C11  C12   178.61  30.0  3
 C6Q  Var_18    C8   C9   C10  C11  -179.99  30.0  3
 C6Q  Var_19    C7   C8   C9   C10   179.27  30.0  3
 C6Q  Var_20    H1   C1   C2   C3    -58.77  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 C6Q  chir_01  C17  N    C18  C16  negativ
 C6Q  chir_02  C19  O18  O19  C20  negativ
 C6Q  chir_03  C20  O20  C19  C21  negativ
 C6Q  chir_04  C21  O21  C20  C22  positiv
 C6Q  chir_05  C22  O22  C23  C21  negativ
 C6Q  chir_06  C23  O19  C22  C24  negativ
 C6Q  chir_07  C16  C17  O16  C15  positiv
 C6Q  chir_08  C15  O15  C16  C14  negativ

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
 C6Q  plan-1  C30  0.020
 C6Q  plan-1  CI   0.020
 C6Q  plan-1  CJ2  0.020
 C6Q  plan-1  CK2  0.020
 C6Q  plan-1  CL   0.020
 C6Q  plan-1  CK1  0.020
 C6Q  plan-1  CJ1  0.020
 C6Q  plan-1  HJ2  0.020
 C6Q  plan-1  HK2  0.020
 C6Q  plan-1  HL   0.020
 C6Q  plan-1  HK1  0.020
 C6Q  plan-1  HJ1  0.020
 C6Q  plan-2  N    0.020
 C6Q  plan-2  O25  0.020
 C6Q  plan-2  C25  0.020
 C6Q  plan-2  C26  0.020
 C6Q  plan-2  C17  0.020
 C6Q  plan-2  HN   0.020

