# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  9 22:46:56 2022
#   Inital geometry file: a 268 line input string
#   Ligand name: (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCC(C)C
#
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
 QOD  QOD  "(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide"
  ligand  129  50  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QOD
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
 QOD  C1   C  CH2   0  -0.143  10.2878  40.4785  64.1227
 QOD  C2   C  CH1   0  -0.161  10.4154  39.9422  65.5421
 QOD  C3   C  CH1   0   0.062  10.6564  38.4294  65.6292
 QOD  C4   C  CH2   0  -0.446  10.5911  37.9454  67.0745
 QOD  C5   C  CH2   0  -0.428  10.9420  36.4735  67.2588
 QOD  C6   C  CH2   0  -0.419  10.9021  36.0662  68.7252
 QOD  C7   C  CH2   0  -0.420  11.3321  34.6268  68.9809
 QOD  C8   C  CH2   0  -0.440  11.2256  34.2290  70.4523
 QOD  C9   C  CH2   0  -0.418   9.7942  33.9283  70.9002
 QOD  C10  C  CH2   0  -0.443   9.5864  34.0153  72.4090
 QOD  C11  C  CH2   0  -0.422  10.4430  33.0543  73.2301
 QOD  C12  C  CH2   0  -0.454  10.4895  33.4043  74.7150
 QOD  C15  C  CH2   0  -0.423  13.5941  39.8489  78.4840
 QOD  C16  C  CH2   0  -0.421  14.8502  39.0022  78.6454
 QOD  C17  C  CH3   0  -0.656  16.1247  39.7993  78.4062
 QOD  C18  C  CH2   0  -0.434   9.1646  33.2623  75.4556
 QOD  C19  C  CH2   0  -0.409   9.1591  33.9434  76.8238
 QOD  C20  C  CH1   0  -0.239  10.2845  33.5423  77.7806
 QOD  C21  C  CH3   0  -0.654  10.3045  32.0413  78.0482
 QOD  C23  C  CH3   0  -0.654  10.1599  34.3171  79.0885
 QOD  OAA  O  O     0  -0.489  10.2010  42.1563  67.2955
 QOD  CAB  C  CH2   0  -0.595  12.5747  42.3504  67.5338
 QOD  CAC  C  CH1   0   0.064  12.5739  42.4468  69.0567
 QOD  CAD  C  CH2   0  -0.468  12.8000  41.0780  69.6979
 QOD  CAE  C  CH2   0  -0.461  12.5885  41.0516  71.2121
 QOD  CAF  C  CH2   0  -0.442  11.1226  41.0162  71.6417
 QOD  CAG  C  CH2   0  -0.434  10.3889  39.7123  71.3166
 QOD  CAH  C  CH2   0  -0.438  11.0059  38.4559  71.9278
 QOD  CAI  C  CH2   0  -0.417  11.0102  38.4305  73.4525
 QOD  CAJ  C  CH2   0  -0.435  11.7879  37.2445  74.0118
 QOD  CAK  C  CH2   0  -0.432  11.6215  37.0336  75.5126
 QOD  CAL  C  CH2   0  -0.416  12.0644  38.2120  76.3703
 QOD  CAM  C  CH2   0  -0.437  12.0358  37.8929  77.8602
 QOD  CAN  C  CH2   0  -0.424  12.2908  39.1022  78.7580
 QOD  N2   N  NH1   0  -0.631  11.4836  40.6293  66.2349
 QOD  O1A  O  O2    0  -0.500  11.4918  40.2175  63.4322
 QOD  C1A  C  CH1   0   0.256  11.7096  41.0010  62.3049
 QOD  C2A  C  CH1   0  -0.026  12.9049  40.4272  61.5355
 QOD  O2A  O  OH1   0  -0.667  12.7666  39.0502  61.2853
 QOD  C3A  C  CH1   0   0.027  14.1905  40.6333  62.3309
 QOD  O3A  O  OH1   0  -0.667  15.3209  40.1975  61.6202
 QOD  C4A  C  CH1   0  -0.005  14.3657  42.1055  62.6855
 QOD  O4A  O  OH1   0  -0.672  14.6087  42.8355  61.5062
 QOD  C5M  C  CH1   0  -0.011  13.1039  42.5786  63.4100
 QOD  C6A  C  CH2   0  -0.198  13.0972  44.0642  63.7259
 QOD  O6A  O  OH1   0  -0.668  14.2276  44.3394  64.5199
 QOD  O5A  O  O2    0  -0.503  11.9444  42.3437  62.6263
 QOD  O3   O  OH1   0  -0.672   9.6739  37.8172  64.8230
 QOD  O4   O  OH1   0  -0.673  13.5972  43.3619  69.4013
 QOD  H1   H  HCH2  0   0.226  10.0915  41.5535  64.1887
 QOD  H2   H  HCH2  0   0.227   9.4376  40.0218  63.6053
 QOD  H3   H  HCH1  0   0.262   9.4799  40.1753  66.0570
 QOD  H4   H  HCH1  0   0.202  11.6628  38.2138  65.2370
 QOD  H5   H  HCH2  0   0.234  11.2795  38.5406  67.6811
 QOD  H6   H  HCH2  0   0.217   9.5867  38.1401  67.4673
 QOD  H7   H  HCH2  0   0.210  10.2534  35.8359  66.6942
 QOD  H8   H  HCH2  0   0.213  11.9420  36.2843  66.8531
 QOD  H9   H  HCH2  0   0.214  11.5542  36.7338  69.2991
 QOD  H10  H  HCH2  0   0.212   9.8906  36.2334  69.1100
 QOD  H11  H  HCH2  0   0.208  10.7311  33.9435  68.3705
 QOD  H12  H  HCH2  0   0.216  12.3649  34.5047  68.6406
 QOD  H13  H  HCH2  0   0.223  11.8589  33.3583  70.6387
 QOD  H14  H  HCH2  0   0.210  11.6396  35.0365  71.0689
 QOD  H15  H  HCH2  0   0.218   9.1064  34.6336  70.4240
 QOD  H16  H  HCH2  0   0.210   9.5038  32.9375  70.5354
 QOD  H17  H  HCH2  0   0.212   9.8045  35.0417  72.7274
 QOD  H18  H  HCH2  0   0.221   8.5283  33.8541  72.6325
 QOD  H19  H  HCH2  0   0.206  10.0840  32.0282  73.0922
 QOD  H20  H  HCH2  0   0.224  11.4690  33.0665  72.8530
 QOD  H21  H  HCH2  0   0.220  11.2451  32.7824  75.2040
 QOD  H22  H  HCH2  0   0.231  10.8454  34.4354  74.8125
 QOD  H23  H  HCH2  0   0.210  13.5750  40.2731  77.4749
 QOD  H24  H  HCH2  0   0.216  13.6544  40.7064  79.1621
 QOD  H25  H  HCH2  0   0.208  14.8678  38.5684  79.6503
 QOD  H26  H  HCH2  0   0.214  14.8225  38.1557  77.9527
 QOD  H27  H  HCH3  0   0.224  17.0148  39.1799  78.5224
 QOD  H28  H  HCH3  0   0.214  16.1425  40.2161  77.3974
 QOD  H29  H  HCH3  0   0.214  16.2075  40.6326  79.1065
 QOD  H30  H  HCH2  0   0.210   8.9153  32.2010  75.5545
 QOD  H31  H  HCH2  0   0.225   8.3565  33.7011  74.8634
 QOD  H32  H  HCH2  0   0.216   9.2104  35.0270  76.6683
 QOD  H33  H  HCH2  0   0.209   8.1972  33.7537  77.3137
 QOD  H34  H  HCH1  0   0.214  11.2411  33.8207  77.3231
 QOD  H35  H  HCH3  0   0.222  11.0962  31.7783  78.7518
 QOD  H36  H  HCH3  0   0.210   9.3560  31.7127  78.4812
 QOD  H37  H  HCH3  0   0.226  10.4711  31.4639  77.1378
 QOD  H38  H  HCH3  0   0.227  10.1650  35.3951  78.9152
 QOD  H39  H  HCH3  0   0.210   9.2262  34.0689  79.5993
 QOD  H40  H  HCH3  0   0.221  10.9815  34.0880  79.7696
 QOD  H41  H  HCH2  0   0.249  13.4666  41.8165  67.1946
 QOD  H42  H  HCH2  0   0.276  12.6228  43.3577  67.1099
 QOD  H43  H  HCH1  0   0.206  11.5988  42.8428  69.3705
 QOD  H44  H  HCH2  0   0.237  12.1423  40.3406  69.2266
 QOD  H45  H  HCH2  0   0.229  13.8190  40.7599  69.4560
 QOD  H46  H  HCH2  0   0.234  13.1129  40.1887  71.6294
 QOD  H47  H  HCH2  0   0.218  13.0741  41.9176  71.6734
 QOD  H48  H  HCH2  0   0.224  11.0692  41.2023  72.7175
 QOD  H49  H  HCH2  0   0.225  10.5804  41.8464  71.1788
 QOD  H50  H  HCH2  0   0.218   9.3533  39.8041  71.6590
 QOD  H51  H  HCH2  0   0.220  10.3288  39.5830  70.2314
 QOD  H52  H  HCH2  0   0.224  10.4561  37.5809  71.5659
 QOD  H53  H  HCH2  0   0.209  12.0292  38.3258  71.5595
 QOD  H54  H  HCH2  0   0.219  11.4382  39.3573  73.8438
 QOD  H55  H  HCH2  0   0.205   9.9755  38.3994  73.8129
 QOD  H56  H  HCH2  0   0.227  11.4765  36.3332  73.4896
 QOD  H57  H  HCH2  0   0.207  12.8503  37.3732  73.7767
 QOD  H58  H  HCH2  0   0.212  10.5722  36.8041  75.7304
 QOD  H59  H  HCH2  0   0.213  12.1880  36.1445  75.8114
 QOD  H60  H  HCH2  0   0.211  13.0757  38.5109  76.0740
 QOD  H61  H  HCH2  0   0.212  11.4238  39.0781  76.1748
 QOD  H62  H  HCH2  0   0.224  11.0584  37.4708  78.1170
 QOD  H63  H  HCH2  0   0.209  12.7624  37.1019  78.0724
 QOD  H64  H  HCH2  0   0.214  12.2772  38.7780  79.8035
 QOD  H65  H  HCH2  0   0.214  11.4563  39.8016  78.6466
 QOD  H66  H  HNH1  0   0.402  12.4283  40.3553  66.0142
 QOD  H67  H  HCH1  0   0.227  10.8169  41.0144  61.6636
 QOD  H68  H  HCH1  0   0.231  12.9793  40.9907  60.5965
 QOD  H69  H  HOH1  0   0.456  12.1898  38.9276  60.5255
 QOD  H70  H  HCH1  0   0.215  14.0992  40.0876  63.2826
 QOD  H71  H  HOH1  0   0.445  15.1918  39.2677  61.4064
 QOD  H72  H  HCH1  0   0.238  15.2103  42.1895  63.3810
 QOD  H73  H  HOH1  0   0.455  15.0566  43.6537  61.7394
 QOD  H74  H  HCH1  0   0.226  13.0436  42.0317  64.3595
 QOD  H75  H  HCH2  0   0.203  13.1001  44.6428  62.7932
 QOD  H76  H  HCH2  0   0.218  12.1637  44.3048  64.2500
 QOD  H77  H  HOH1  0   0.459  14.2466  45.2826  64.7034
 QOD  H78  H  HOH1  0   0.453   9.8814  36.8820  64.7414
 QOD  H79  H  HOH1  0   0.448  13.5587  43.5216  70.3490
 QOD  CAA  C  C     0   0.535  11.3050  41.7094  67.0155

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
 QOD  O4A  C4A  single  1.408  0.020  1.408
 QOD  O3A  C3A  single  1.405  0.020  1.405
 QOD  C4A  C3A  single  1.524  0.020  1.524
 QOD  C4A  C5M  single  1.530  0.020  1.530
 QOD  O2A  C2A  single  1.406  0.020  1.406
 QOD  C2A  C3A  single  1.526  0.020  1.526
 QOD  C2A  C1A  single  1.533  0.020  1.533
 QOD  C1A  O5A  single  1.401  0.020  1.401
 QOD  C1A  O1A  single  1.390  0.020  1.390
 QOD  C5M  O5A  single  1.419  0.020  1.419
 QOD  C5M  C6A  single  1.519  0.020  1.519
 QOD  C6A  O6A  single  1.409  0.020  1.409
 QOD  O1A  C1   single  1.412  0.020  1.412
 QOD  C1   C2   single  1.523  0.020  1.523
 QOD  O3   C3   single  1.411  0.020  1.411
 QOD  C2   N2   single  1.447  0.020  1.447
 QOD  C2   C3   single  1.534  0.020  1.534
 QOD  N2   CAA  single  1.345  0.020  1.345
 QOD  C3   C4   single  1.526  0.020  1.526
 QOD  CAB  CAA  single  1.514  0.020  1.514
 QOD  CAB  CAC  single  1.526  0.020  1.526
 QOD  CAA  OAA  double  1.223  0.020  1.223
 QOD  C4   C5   single  1.524  0.020  1.524
 QOD  O4   CAC  single  1.415  0.020  1.415
 QOD  C5   C6   single  1.522  0.020  1.522
 QOD  CAC  CAD  single  1.528  0.020  1.528
 QOD  CAD  CAE  single  1.529  0.020  1.529
 QOD  C7   C6   single  1.524  0.020  1.524
 QOD  C7   C8   single  1.528  0.020  1.528
 QOD  CAE  CAF  single  1.528  0.020  1.528
 QOD  C8   C9   single  1.530  0.020  1.530
 QOD  C9   C10  single  1.526  0.020  1.526
 QOD  CAF  CAG  single  1.531  0.020  1.531
 QOD  C11  C10  single  1.527  0.020  1.527
 QOD  C11  C12  single  1.526  0.020  1.526
 QOD  C18  C19  single  1.528  0.020  1.528
 QOD  C18  C12  single  1.524  0.020  1.524
 QOD  CAG  CAH  single  1.527  0.020  1.527
 QOD  C21  C20  single  1.525  0.020  1.525
 QOD  C19  C20  single  1.531  0.020  1.531
 QOD  C20  C23  single  1.525  0.020  1.525
 QOD  CAH  CAI  single  1.525  0.020  1.525
 QOD  CAI  CAJ  single  1.525  0.020  1.525
 QOD  CAJ  CAK  single  1.525  0.020  1.525
 QOD  CAL  CAK  single  1.523  0.020  1.523
 QOD  CAL  CAM  single  1.524  0.020  1.524
 QOD  C15  CAN  single  1.527  0.020  1.527
 QOD  C15  C16  single  1.523  0.020  1.523
 QOD  CAM  CAN  single  1.528  0.020  1.528
 QOD  C17  C16  single  1.522  0.020  1.522
 QOD  C1   H1   single  0.970  0.020  1.090
 QOD  C1   H2   single  0.970  0.020  1.090
 QOD  C2   H3   single  0.970  0.020  1.090
 QOD  C3   H4   single  0.970  0.020  1.090
 QOD  C4   H5   single  0.970  0.020  1.090
 QOD  C4   H6   single  0.970  0.020  1.090
 QOD  C5   H7   single  0.970  0.020  1.090
 QOD  C5   H8   single  0.970  0.020  1.090
 QOD  C6   H9   single  0.970  0.020  1.090
 QOD  C6   H10  single  0.970  0.020  1.090
 QOD  C7   H11  single  0.970  0.020  1.090
 QOD  C7   H12  single  0.970  0.020  1.090
 QOD  C8   H13  single  0.970  0.020  1.090
 QOD  C8   H14  single  0.970  0.020  1.090
 QOD  C9   H15  single  0.970  0.020  1.090
 QOD  C9   H16  single  0.970  0.020  1.090
 QOD  C10  H17  single  0.970  0.020  1.090
 QOD  C10  H18  single  0.970  0.020  1.090
 QOD  C11  H19  single  0.970  0.020  1.090
 QOD  C11  H20  single  0.970  0.020  1.090
 QOD  C12  H21  single  0.970  0.020  1.090
 QOD  C12  H22  single  0.970  0.020  1.090
 QOD  C15  H23  single  0.970  0.020  1.090
 QOD  C15  H24  single  0.970  0.020  1.090
 QOD  C16  H25  single  0.970  0.020  1.090
 QOD  C16  H26  single  0.970  0.020  1.090
 QOD  C17  H27  single  0.970  0.020  1.090
 QOD  C17  H28  single  0.970  0.020  1.090
 QOD  C17  H29  single  0.970  0.020  1.090
 QOD  C18  H30  single  0.970  0.020  1.090
 QOD  C18  H31  single  0.970  0.020  1.090
 QOD  C19  H32  single  0.970  0.020  1.090
 QOD  C19  H33  single  0.970  0.020  1.090
 QOD  C20  H34  single  0.970  0.020  1.090
 QOD  C21  H35  single  0.970  0.020  1.090
 QOD  C21  H36  single  0.970  0.020  1.090
 QOD  C21  H37  single  0.970  0.020  1.090
 QOD  C23  H38  single  0.970  0.020  1.090
 QOD  C23  H39  single  0.970  0.020  1.090
 QOD  C23  H40  single  0.970  0.020  1.090
 QOD  CAB  H41  single  0.970  0.020  1.090
 QOD  CAB  H42  single  0.970  0.020  1.090
 QOD  CAC  H43  single  0.970  0.020  1.090
 QOD  CAD  H44  single  0.970  0.020  1.090
 QOD  CAD  H45  single  0.970  0.020  1.090
 QOD  CAE  H46  single  0.970  0.020  1.090
 QOD  CAE  H47  single  0.970  0.020  1.090
 QOD  CAF  H48  single  0.970  0.020  1.090
 QOD  CAF  H49  single  0.970  0.020  1.090
 QOD  CAG  H50  single  0.970  0.020  1.090
 QOD  CAG  H51  single  0.970  0.020  1.090
 QOD  CAH  H52  single  0.970  0.020  1.090
 QOD  CAH  H53  single  0.970  0.020  1.090
 QOD  CAI  H54  single  0.970  0.020  1.090
 QOD  CAI  H55  single  0.970  0.020  1.090
 QOD  CAJ  H56  single  0.970  0.020  1.090
 QOD  CAJ  H57  single  0.970  0.020  1.090
 QOD  CAK  H58  single  0.970  0.020  1.090
 QOD  CAK  H59  single  0.970  0.020  1.090
 QOD  CAL  H60  single  0.970  0.020  1.090
 QOD  CAL  H61  single  0.970  0.020  1.090
 QOD  CAM  H62  single  0.970  0.020  1.090
 QOD  CAM  H63  single  0.970  0.020  1.090
 QOD  CAN  H64  single  0.970  0.020  1.090
 QOD  CAN  H65  single  0.970  0.020  1.090
 QOD  N2   H66  single  0.860  0.020  1.020
 QOD  C1A  H67  single  0.970  0.020  1.090
 QOD  C2A  H68  single  0.970  0.020  1.090
 QOD  O2A  H69  single  0.850  0.020  0.980
 QOD  C3A  H70  single  0.970  0.020  1.090
 QOD  O3A  H71  single  0.850  0.020  0.980
 QOD  C4A  H72  single  0.970  0.020  1.090
 QOD  O4A  H73  single  0.850  0.020  0.980
 QOD  C5M  H74  single  0.970  0.020  1.090
 QOD  C6A  H75  single  0.970  0.020  1.090
 QOD  C6A  H76  single  0.970  0.020  1.090
 QOD  O6A  H77  single  0.850  0.020  0.980
 QOD  O3   H78  single  0.850  0.020  0.980
 QOD  O4   H79  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
 QOD  H2   C1   H1   107.39  3.000
 QOD  H2   C1   O1A  110.72  3.000
 QOD  H1   C1   O1A  111.33  3.000
 QOD  H2   C1   C2   111.01  3.000
 QOD  H1   C1   C2   107.74  3.000
 QOD  O1A  C1   C2   108.61  3.000
 QOD  H3   C2   N2   107.76  3.000
 QOD  H3   C2   C3   108.54  3.000
 QOD  N2   C2   C3   108.98  3.000
 QOD  H3   C2   C1   106.99  3.000
 QOD  C3   C2   C1   114.41  3.000
 QOD  N2   C2   C1   109.94  3.000
 QOD  H4   C3   O3   110.36  3.000
 QOD  H4   C3   C4   108.32  3.000
 QOD  O3   C3   C4   111.96  3.000
 QOD  H4   C3   C2   108.44  3.000
 QOD  C4   C3   C2   111.09  3.000
 QOD  O3   C3   C2   106.62  3.000
 QOD  H6   C4   H5   106.34  3.000
 QOD  H6   C4   C5   109.83  3.000
 QOD  H5   C4   C5   108.27  3.000
 QOD  H6   C4   C3   108.81  3.000
 QOD  H5   C4   C3   109.02  3.000
 QOD  C5   C4   C3   114.27  3.000
 QOD  H8   C5   H7   106.40  3.000
 QOD  H8   C5   C6   109.54  3.000
 QOD  H7   C5   C6   108.92  3.000
 QOD  H8   C5   C4   109.40  3.000
 QOD  H7   C5   C4   110.80  3.000
 QOD  C6   C5   C4   111.64  3.000
 QOD  H10  C6   H9   105.82  3.000
 QOD  H10  C6   C7   110.24  3.000
 QOD  H9   C6   C7   108.64  3.000
 QOD  H10  C6   C5   108.77  3.000
 QOD  H9   C6   C5   109.02  3.000
 QOD  C7   C6   C5   114.01  3.000
 QOD  H12  C7   H11  105.95  3.000
 QOD  H12  C7   C8   109.65  3.000
 QOD  H11  C7   C8   109.63  3.000
 QOD  H12  C7   C6   108.63  3.000
 QOD  H11  C7   C6   109.93  3.000
 QOD  C8   C7   C6   112.82  3.000
 QOD  H14  C8   H13  105.78  3.000
 QOD  H14  C8   C9   109.47  3.000
 QOD  H13  C8   C9   109.62  3.000
 QOD  H14  C8   C7   108.86  3.000
 QOD  H13  C8   C7   109.35  3.000
 QOD  C9   C8   C7   113.47  3.000
 QOD  H16  C9   H15  105.76  3.000
 QOD  H16  C9   C10  110.17  3.000
 QOD  H15  C9   C10  107.94  3.000
 QOD  H16  C9   C8   109.18  3.000
 QOD  H15  C9   C8   109.52  3.000
 QOD  C10  C9   C8   113.94  3.000
 QOD  H18  C10  H17  105.74  3.000
 QOD  H18  C10  C11  109.88  3.000
 QOD  H17  C10  C11  108.75  3.000
 QOD  H18  C10  C9   109.00  3.000
 QOD  H17  C10  C9   108.27  3.000
 QOD  C11  C10  C9   114.80  3.000
 QOD  H20  C11  H19  105.93  3.000
 QOD  H20  C11  C12  107.72  3.000
 QOD  H19  C11  C12  110.31  3.000
 QOD  H20  C11  C10  109.52  3.000
 QOD  H19  C11  C10  109.75  3.000
 QOD  C12  C11  C10  113.32  3.000
 QOD  H22  C12  H21  105.72  3.000
 QOD  H22  C12  C18  109.08  3.000
 QOD  H21  C12  C18  109.28  3.000
 QOD  H22  C12  C11  108.21  3.000
 QOD  H21  C12  C11  109.00  3.000
 QOD  C18  C12  C11  115.13  3.000
 QOD  H24  C15  H23  105.57  3.000
 QOD  H24  C15  CAN  108.59  3.000
 QOD  H23  C15  CAN  109.88  3.000
 QOD  H24  C15  C16  108.92  3.000
 QOD  H23  C15  C16  109.11  3.000
 QOD  CAN  C15  C16  114.39  3.000
 QOD  H26  C16  H25  105.97  3.000
 QOD  H26  C16  C17  109.08  3.000
 QOD  H25  C16  C17  109.77  3.000
 QOD  H26  C16  C15  110.00  3.000
 QOD  H25  C16  C15  109.32  3.000
 QOD  C17  C16  C15  112.50  3.000
 QOD  H29  C17  H28  107.47  3.000
 QOD  H29  C17  H27  107.66  3.000
 QOD  H28  C17  H27  107.58  3.000
 QOD  H29  C17  C16  111.25  3.000
 QOD  H28  C17  C16  111.02  3.000
 QOD  H27  C17  C16  111.66  3.000
 QOD  H31  C18  H30  105.64  3.000
 QOD  H31  C18  C19  107.65  3.000
 QOD  H30  C18  C19  110.51  3.000
 QOD  H31  C18  C12  109.99  3.000
 QOD  H30  C18  C12  109.40  3.000
 QOD  C19  C18  C12  113.36  3.000
 QOD  H33  C19  H32  106.00  3.000
 QOD  H33  C19  C20  108.70  3.000
 QOD  H32  C19  C20  108.26  3.000
 QOD  H33  C19  C18  109.03  3.000
 QOD  H32  C19  C18  108.27  3.000
 QOD  C20  C19  C18  116.11  3.000
 QOD  H34  C20  C23  107.46  3.000
 QOD  H34  C20  C21  108.17  3.000
 QOD  C23  C20  C21  110.52  3.000
 QOD  H34  C20  C19  108.31  3.000
 QOD  C23  C20  C19  110.05  3.000
 QOD  C21  C20  C19  112.17  3.000
 QOD  H37  C21  H36  107.70  3.000
 QOD  H37  C21  H35  107.44  3.000
 QOD  H36  C21  H35  107.55  3.000
 QOD  H37  C21  C20  112.12  3.000
 QOD  H36  C21  C20  110.74  3.000
 QOD  H35  C21  C20  111.09  3.000
 QOD  H40  C23  H39  107.68  3.000
 QOD  H40  C23  H38  107.62  3.000
 QOD  H39  C23  H38  107.60  3.000
 QOD  H40  C23  C20  111.53  3.000
 QOD  H39  C23  C20  110.81  3.000
 QOD  H38  C23  C20  111.41  3.000
 QOD  H42  CAB  H41  107.07  3.000
 QOD  H42  CAB  CAC  109.19  3.000
 QOD  H41  CAB  CAC  109.93  3.000
 QOD  H42  CAB  CAA  107.10  3.000
 QOD  H41  CAB  CAA  111.79  3.000
 QOD  CAC  CAB  CAA  111.59  3.000
 QOD  H43  CAC  O4   109.82  3.000
 QOD  H43  CAC  CAD  109.54  3.000
 QOD  O4   CAC  CAD  111.71  3.000
 QOD  H43  CAC  CAB  107.96  3.000
 QOD  CAD  CAC  CAB  111.23  3.000
 QOD  O4   CAC  CAB  106.47  3.000
 QOD  H45  CAD  H44  105.57  3.000
 QOD  H45  CAD  CAE  110.03  3.000
 QOD  H44  CAD  CAE  109.37  3.000
 QOD  H45  CAD  CAC  107.77  3.000
 QOD  H44  CAD  CAC  109.50  3.000
 QOD  CAE  CAD  CAC  114.23  3.000
 QOD  H47  CAE  H46  104.53  3.000
 QOD  H47  CAE  CAF  108.99  3.000
 QOD  H46  CAE  CAF  109.56  3.000
 QOD  H47  CAE  CAD  110.01  3.000
 QOD  H46  CAE  CAD  108.99  3.000
 QOD  CAF  CAE  CAD  114.30  3.000
 QOD  H49  CAF  H48  105.25  3.000
 QOD  H49  CAF  CAG  108.60  3.000
 QOD  H48  CAF  CAG  109.30  3.000
 QOD  H49  CAF  CAE  109.80  3.000
 QOD  H48  CAF  CAE  108.64  3.000
 QOD  CAG  CAF  CAE  114.82  3.000
 QOD  H51  CAG  H50  105.55  3.000
 QOD  H51  CAG  CAH  108.77  3.000
 QOD  H50  CAG  CAH  109.03  3.000
 QOD  H51  CAG  CAF  109.72  3.000
 QOD  H50  CAG  CAF  108.39  3.000
 QOD  CAH  CAG  CAF  114.97  3.000
 QOD  H53  CAH  H52  105.25  3.000
 QOD  H53  CAH  CAI  109.37  3.000
 QOD  H52  CAH  CAI  108.58  3.000
 QOD  H53  CAH  CAG  109.91  3.000
 QOD  H52  CAH  CAG  108.81  3.000
 QOD  CAI  CAH  CAG  114.51  3.000
 QOD  H55  CAI  H54  106.02  3.000
 QOD  H55  CAI  CAJ  109.80  3.000
 QOD  H54  CAI  CAJ  109.17  3.000
 QOD  H55  CAI  CAH  109.06  3.000
 QOD  H54  CAI  CAH  110.18  3.000
 QOD  CAJ  CAI  CAH  112.41  3.000
 QOD  H57  CAJ  H56  105.73  3.000
 QOD  H57  CAJ  CAK  109.47  3.000
 QOD  H56  CAJ  CAK  108.84  3.000
 QOD  H57  CAJ  CAI  108.94  3.000
 QOD  H56  CAJ  CAI  109.10  3.000
 QOD  CAK  CAJ  CAI  114.40  3.000
 QOD  H59  CAK  H58  105.72  3.000
 QOD  H59  CAK  CAL  108.89  3.000
 QOD  H58  CAK  CAL  109.17  3.000
 QOD  H59  CAK  CAJ  108.92  3.000
 QOD  H58  CAK  CAJ  109.22  3.000
 QOD  CAL  CAK  CAJ  114.55  3.000
 QOD  H61  CAL  H60  106.02  3.000
 QOD  H61  CAL  CAM  109.22  3.000
 QOD  H60  CAL  CAM  109.81  3.000
 QOD  H61  CAL  CAK  109.95  3.000
 QOD  H60  CAL  CAK  109.10  3.000
 QOD  CAM  CAL  CAK  112.52  3.000
 QOD  H63  CAM  H62  105.57  3.000
 QOD  H63  CAM  CAN  110.32  3.000
 QOD  H62  CAM  CAN  108.44  3.000
 QOD  H63  CAM  CAL  109.17  3.000
 QOD  H62  CAM  CAL  109.07  3.000
 QOD  CAN  CAM  CAL  113.93  3.000
 QOD  H65  CAN  H64  106.08  3.000
 QOD  H65  CAN  CAM  108.59  3.000
 QOD  H64  CAN  CAM  108.95  3.000
 QOD  H65  CAN  C15  108.66  3.000
 QOD  H64  CAN  C15  109.08  3.000
 QOD  CAM  CAN  C15  115.10  3.000
 QOD  H66  N2   CAA  118.03  3.000
 QOD  H66  N2   C2   117.26  3.000
 QOD  CAA  N2   C2   124.16  3.000
 QOD  C1A  O1A  C1   115.21  3.000
 QOD  H67  C1A  O5A  104.98  3.000
 QOD  H67  C1A  C2A  110.18  3.000
 QOD  O5A  C1A  C2A  110.08  3.000
 QOD  H67  C1A  O1A  110.66  3.000
 QOD  O5A  C1A  O1A  112.37  3.000
 QOD  C2A  C1A  O1A  108.56  3.000
 QOD  H68  C2A  C3A  108.63  3.000
 QOD  H68  C2A  O2A  110.93  3.000
 QOD  C3A  C2A  O2A  107.93  3.000
 QOD  H68  C2A  C1A  106.86  3.000
 QOD  C3A  C2A  C1A  110.17  3.000
 QOD  O2A  C2A  C1A  112.28  3.000
 QOD  H69  O2A  C2A  108.92  3.000
 QOD  H70  C3A  C4A  106.69  3.000
 QOD  H70  C3A  O3A  110.51  3.000
 QOD  C4A  C3A  O3A  108.96  3.000
 QOD  H70  C3A  C2A  108.29  3.000
 QOD  C4A  C3A  C2A  110.40  3.000
 QOD  O3A  C3A  C2A  111.86  3.000
 QOD  H71  O3A  C3A  107.70  3.000
 QOD  H72  C4A  C5M  108.12  3.000
 QOD  H72  C4A  O4A  111.00  3.000
 QOD  C5M  C4A  O4A  112.25  3.000
 QOD  H72  C4A  C3A  108.05  3.000
 QOD  C5M  C4A  C3A  108.30  3.000
 QOD  O4A  C4A  C3A  109.01  3.000
 QOD  H73  O4A  C4A  108.56  3.000
 QOD  H74  C5M  O5A  110.52  3.000
 QOD  H74  C5M  C6A  107.89  3.000
 QOD  O5A  C5M  C6A  105.85  3.000
 QOD  H74  C5M  C4A  107.52  3.000
 QOD  C6A  C5M  C4A  113.87  3.000
 QOD  O5A  C5M  C4A  111.17  3.000
 QOD  H76  C6A  H75  107.01  3.000
 QOD  H76  C6A  O6A  111.76  3.000
 QOD  H75  C6A  O6A  111.96  3.000
 QOD  H76  C6A  C5M  108.52  3.000
 QOD  H75  C6A  C5M  109.81  3.000
 QOD  O6A  C6A  C5M  107.75  3.000
 QOD  H77  O6A  C6A  108.37  3.000
 QOD  C5M  O5A  C1A  114.99  3.000
 QOD  H78  O3   C3   108.68  3.000
 QOD  H79  O4   CAC  108.57  3.000
 QOD  N2   CAA  CAB  115.31  3.000
 QOD  CAB  CAA  OAA  121.59  3.000
 QOD  N2   CAA  OAA  123.10  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
 QOD  CONST_01  CAB  CAA  N2   C2    180.00   0.0  0
 QOD  CONST_02  OAA  CAA  N2   C2      0.00   0.0  0
 QOD  CONST_03  H66  N2   CAA  OAA   180.00   0.0  0
 QOD  CONST_04  H66  N2   CAA  CAB     0.00   0.0  0
 QOD  Var_01    C1A  O1A  C1   C2   -159.94  30.0  1
 QOD  Var_02    H1   C1   O1A  C1A   -41.48  30.0  3
 QOD  Var_03    H2   C1   O1A  C1A    77.92  30.0  3
 QOD  Var_04    C6   C5   C4   C3    178.15  30.0  3
 QOD  Var_05    C7   C6   C5   C4   -176.25  30.0  3
 QOD  Var_06    C8   C7   C6   C5   -177.58  30.0  2
 QOD  Var_07    C9   C8   C7   C6     77.45  30.0  3
 QOD  Var_08    C10  C9   C8   C7   -159.54  30.0  3
 QOD  Var_09    C11  C10  C9   C8    -60.06  30.0  3
 QOD  Var_10    C12  C11  C10  C9    164.96  30.0  1
 QOD  Var_11    C18  C12  C11  C10    66.17  30.0  3
 QOD  Var_12    C19  C18  C12  C11  -165.49  30.0  1
 QOD  Var_13    C20  C19  C18  C12   -53.92  30.0  3
 QOD  Var_14    CAL  CAM  CAN  C15   -55.74  30.0  2
 QOD  Var_15    CAM  CAN  C15  C16   -59.77  30.0  3
 QOD  Var_16    CAN  C15  C16  C17  -178.16  30.0  1
 QOD  Var_17    C21  C20  C19  C18   -57.43  30.0  3
 QOD  Var_18    C23  C20  C19  C18   179.09  30.0  3
 QOD  Var_19    CAC  CAB  CAA  OAA    55.85  30.0  1
 QOD  Var_20    N2   CAA  CAB  CAC  -124.23  30.0  3
 QOD  Var_21    CAF  CAE  CAD  CAC    78.05  30.0  3
 QOD  Var_22    CAG  CAF  CAE  CAD    68.59  30.0  3
 QOD  Var_23    CAH  CAG  CAF  CAE    58.24  30.0  3
 QOD  Var_24    CAI  CAH  CAG  CAF    62.99  30.0  3
 QOD  Var_25    CAJ  CAI  CAH  CAG  -172.86  30.0  3
 QOD  Var_26    CAK  CAJ  CAI  CAH  -169.84  30.0  3
 QOD  Var_27    CAL  CAK  CAJ  CAI   -59.65  30.0  3
 QOD  Var_28    CAM  CAL  CAK  CAJ  -173.14  30.0  1
 QOD  Var_29    CAN  CAM  CAL  CAK  -172.19  30.0  3
 QOD  Var_30    H7   C5   C4   C3    -60.26  30.0  3
 QOD  Var_31    H8   C5   C4   C3     56.74  30.0  3
 QOD  Var_32    H9   C6   C5   C4    -54.67  30.0  3
 QOD  Var_33    H10  C6   C5   C4     60.28  30.0  3
 QOD  Var_34    H11  C7   C6   C5    -54.88  30.0  2
 QOD  Var_35    H12  C7   C6   C5     60.63  30.0  2
 QOD  Var_36    H5   C4   C5   C6     56.45  30.0  1
 QOD  Var_37    H6   C4   C5   C6    -59.27  30.0  1
 QOD  Var_38    H13  C8   C7   C6   -159.83  30.0  3
 QOD  Var_39    H14  C8   C7   C6    -44.71  30.0  3
 QOD  Var_40    H7   C5   C6   C7     61.08  30.0  2
 QOD  Var_41    H8   C5   C6   C7    -54.93  30.0  2
 QOD  Var_42    H15  C9   C8   C7    -38.54  30.0  3
 QOD  Var_43    H16  C9   C8   C7     76.82  30.0  3
 QOD  Var_44    H9   C6   C7   C8     60.63  30.0  3
 QOD  Var_45    H10  C6   C7   C8    -54.91  30.0  3
 QOD  Var_46    H17  C10  C9   C8     61.63  30.0  3
 QOD  Var_47    H18  C10  C9   C8    176.20  30.0  3
 QOD  Var_48    H11  C7   C8   C9    -45.42  30.0  1
 QOD  Var_49    H12  C7   C8   C9   -161.33  30.0  1
 QOD  Var_50    H19  C11  C10  C9    -71.22  30.0  1
 QOD  Var_51    H20  C11  C10  C9     44.67  30.0  1
 QOD  Var_52    H13  C8   C9   C10    77.89  30.0  1
 QOD  Var_53    H14  C8   C9   C10   -37.72  30.0  1
 QOD  Var_54    H21  C12  C11  C10  -170.65  30.0  3
 QOD  Var_55    H22  C12  C11  C10   -56.13  30.0  3
 QOD  Var_56    H15  C9   C10  C11   178.07  30.0  1
 QOD  Var_57    H16  C9   C10  C11    63.04  30.0  1
 QOD  Var_58    H30  C18  C12  C11    70.69  30.0  1
 QOD  Var_59    H31  C18  C12  C11   -44.92  30.0  1
 QOD  Var_60    H17  C10  C11  C12    43.53  30.0  3
 QOD  Var_61    H18  C10  C11  C12   -71.76  30.0  3
 QOD  Var_62    H32  C19  C18  C12    68.04  30.0  3
 QOD  Var_63    H33  C19  C18  C12  -177.06  30.0  3
 QOD  Var_64    H62  CAM  CAN  C15  -177.39  30.0  2
 QOD  Var_65    H63  CAM  CAN  C15    67.45  30.0  2
 QOD  Var_66    H27  C17  C16  C15  -179.84  30.0  3
 QOD  Var_67    H28  C17  C16  C15   -59.79  30.0  3
 QOD  Var_68    H29  C17  C16  C15    59.86  30.0  3
 QOD  Var_69    H64  CAN  C15  C16    63.01  30.0  3
 QOD  Var_70    H65  CAN  C15  C16   178.24  30.0  3
 QOD  Var_71    H23  C15  C16  C17    58.32  30.0  1
 QOD  Var_72    H24  C15  C16  C17   -56.45  30.0  1
 QOD  Var_73    H34  C20  C19  C18    61.88  30.0  3
 QOD  Var_74    H19  C11  C12  C18   -57.33  30.0  1
 QOD  Var_75    H20  C11  C12  C18  -172.52  30.0  1
 QOD  Var_76    H21  C12  C18  C19    71.48  30.0  3
 QOD  Var_77    H22  C12  C18  C19   -43.66  30.0  3
 QOD  Var_78    H35  C21  C20  C19  -178.52  30.0  3
 QOD  Var_79    H36  C21  C20  C19   -59.07  30.0  3
 QOD  Var_80    H37  C21  C20  C19    61.24  30.0  3
 QOD  Var_81    H38  C23  C20  C19   -56.74  30.0  3
 QOD  Var_82    H39  C23  C20  C19    63.03  30.0  3
 QOD  Var_83    H40  C23  C20  C19  -177.02  30.0  3
 QOD  Var_84    H30  C18  C19  C20    69.30  30.0  1
 QOD  Var_85    H31  C18  C19  C20  -175.80  30.0  1
 QOD  Var_86    H32  C19  C20  C21  -179.39  30.0  3
 QOD  Var_87    H33  C19  C20  C21    65.89  30.0  3
 QOD  Var_88    H38  C23  C20  C21   178.83  30.0  3
 QOD  Var_89    H39  C23  C20  C21   -61.41  30.0  3
 QOD  Var_90    H40  C23  C20  C21    58.55  30.0  3
 QOD  Var_91    H35  C21  C20  C23   -55.31  30.0  3
 QOD  Var_92    H36  C21  C20  C23    64.14  30.0  3
 QOD  Var_93    H37  C21  C20  C23  -175.54  30.0  3
 QOD  Var_94    H32  C19  C20  C23    57.13  30.0  3
 QOD  Var_95    H33  C19  C20  C23   -57.59  30.0  3
 QOD  Var_96    H41  CAB  CAA  OAA   179.42  30.0  1
 QOD  Var_97    H42  CAB  CAA  OAA   -63.60  30.0  1
 QOD  Var_98    H46  CAE  CAD  CAC  -159.00  30.0  3
 QOD  Var_99    H47  CAE  CAD  CAC   -44.93  30.0  3
 QOD  Var_100   H48  CAF  CAE  CAD  -168.70  30.0  3
 QOD  Var_101   H49  CAF  CAE  CAD   -54.09  30.0  3
 QOD  Var_102   H50  CAG  CAF  CAE  -179.50  30.0  3
 QOD  Var_103   H51  CAG  CAF  CAE   -64.71  30.0  3
 QOD  Var_104   H44  CAD  CAE  CAF   -45.06  30.0  2
 QOD  Var_105   H45  CAD  CAE  CAF  -160.59  30.0  2
 QOD  Var_106   H52  CAH  CAG  CAF  -175.33  30.0  3
 QOD  Var_107   H53  CAH  CAG  CAF   -60.57  30.0  3
 QOD  Var_108   H46  CAE  CAF  CAG   -54.05  30.0  1
 QOD  Var_109   H47  CAE  CAF  CAG  -167.88  30.0  1
 QOD  Var_110   H54  CAI  CAH  CAG   -50.86  30.0  3
 QOD  Var_111   H55  CAI  CAH  CAG    65.12  30.0  3
 QOD  Var_112   H48  CAF  CAG  CAH   -64.12  30.0  2
 QOD  Var_113   H49  CAF  CAG  CAH  -178.43  30.0  2
 QOD  Var_114   H56  CAJ  CAI  CAH   -47.67  30.0  3
 QOD  Var_115   H57  CAJ  CAI  CAH    67.30  30.0  3
 QOD  Var_116   H50  CAG  CAH  CAI   -58.93  30.0  1
 QOD  Var_117   H51  CAG  CAH  CAI  -173.55  30.0  1
 QOD  Var_118   H58  CAK  CAJ  CAI    63.14  30.0  3
 QOD  Var_119   H59  CAK  CAJ  CAI   178.15  30.0  3
 QOD  Var_120   H52  CAH  CAI  CAJ    65.33  30.0  2
 QOD  Var_121   H53  CAH  CAI  CAJ   -49.02  30.0  2
 QOD  Var_122   H60  CAL  CAK  CAJ   -51.01  30.0  1
 QOD  Var_123   H61  CAL  CAK  CAJ    64.87  30.0  1
 QOD  Var_124   H54  CAI  CAJ  CAK    67.59  30.0  1
 QOD  Var_125   H55  CAI  CAJ  CAK   -48.24  30.0  1
 QOD  Var_126   H62  CAM  CAL  CAK   -50.89  30.0  3
 QOD  Var_127   H63  CAM  CAL  CAK    63.99  30.0  3
 QOD  Var_128   H56  CAJ  CAK  CAL   178.03  30.0  2
 QOD  Var_129   H57  CAJ  CAK  CAL    62.92  30.0  2
 QOD  Var_130   H64  CAN  CAM  CAL  -178.59  30.0  3
 QOD  Var_131   H65  CAN  CAM  CAL    66.29  30.0  3
 QOD  Var_132   H58  CAK  CAL  CAM    64.04  30.0  3
 QOD  Var_133   H59  CAK  CAL  CAM   -50.93  30.0  3
 QOD  Var_134   H23  C15  CAN  CAM    63.34  30.0  1
 QOD  Var_135   H24  C15  CAN  CAM   178.35  30.0  1
 QOD  Var_136   H25  C16  C15  CAN   -55.94  30.0  3
 QOD  Var_137   H26  C16  C15  CAN    60.02  30.0  3
 QOD  Var_138   H60  CAL  CAM  CAN    66.09  30.0  1
 QOD  Var_139   H61  CAL  CAM  CAN   -49.78  30.0  1
 QOD  Var_140   H41  CAB  CAA  N2     -0.66  30.0  1
 QOD  Var_141   H42  CAB  CAA  N2    116.32  30.0  1

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
 QOD  chir_01  C2   C1   N2   C3   positiv
 QOD  chir_02  C3   O3   C2   C4   negativ
 QOD  chir_03  CAC  O4   CAB  CAD  negativ
 QOD  chir_04  C1A  C2A  O5A  O1A  positiv
 QOD  chir_05  C2A  O2A  C1A  C3A  negativ
 QOD  chir_06  C3A  O3A  C2A  C4A  positiv
 QOD  chir_07  C4A  O4A  C3A  C5M  positiv
 QOD  chir_08  C5M  O5A  C4A  C6A  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
 QOD  plan-1  C2   0.020
 QOD  plan-1  OAA  0.020
 QOD  plan-1  CAB  0.020
 QOD  plan-1  N2   0.020
 QOD  plan-1  H66  0.020
 QOD  plan-1  CAA  0.020

