# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 00:06:09 2020
#   Inital geometry file: a 371 line input string
#   Ligand name: N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)CCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
#
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
 QWV  QWV  N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide  ligand  176  69  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QWV
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
 QWV  C1    C  CH2   0  -0.141    6.8444  -5.0433   0.7093
 QWV  C2    C  CH1   0  -0.163    6.6260  -3.5585   0.9607
 QWV  N2    N  NH1   0  -0.645    5.4675  -3.0789   0.2374
 QWV  C3    C  CH1   0   0.043    7.8507  -2.6941   0.6069
 QWV  O3    O  OH1   0  -0.663    9.0127  -3.2264   1.2027
 QWV  C4    C  CH2   0  -0.452    7.6383  -1.2287   0.9748
 QWV  C5    C  CH2   0  -0.410    8.8106  -0.3297   0.6000
 QWV  C6    C  CH2   0  -0.413    8.5464   1.1373   0.9152
 QWV  C7    C  CH2   0  -0.412    9.7062   2.0503   0.5374
 QWV  C8    C  CH2   0  -0.412    9.4445   3.5178   0.8507
 QWV  C9    C  CH2   0  -0.412   10.6015   4.4316   0.4662
 QWV  C10   C  CH2   0  -0.412   10.3413   5.8995   0.7798
 QWV  C11   C  CH2   0  -0.412   11.4985   6.8125   0.3939
 QWV  C12   C  CH2   0  -0.412   11.2401   8.2804   0.7086
 QWV  C13   C  CH2   0  -0.412   12.3989   9.1924   0.3249
 QWV  C14   C  CH2   0  -0.411   12.1419  10.6600   0.6416
 QWV  C15   C  CH2   0  -0.411   13.3027  11.5713   0.2621
 QWV  C16   C  CH2   0  -0.406   13.0460  13.0384   0.5808
 QWV  C17   C  CH2   0  -0.418   14.2077  13.9513   0.2070
 QWV  C18   C  CH3   0  -0.662   13.9375  15.4142   0.5300
 QWV  C1A   C  CH1   0   0.254    6.9901  -6.5166  -1.1371
 QWV  O1A   O  O2    0  -0.494    7.1415  -5.2232  -0.6606
 QWV  C2A   C  CH1   0  -0.016    7.5884  -6.5897  -2.5452
 QWV  O2A   O  OH1   0  -0.668    8.9165  -6.1317  -2.5891
 QWV  C3A   C  CH1   0   0.002    6.7640  -5.7439  -3.5093
 QWV  O3A   O  OH1   0  -0.677    7.2029  -5.8893  -4.8388
 QWV  C4A   C  CH1   0  -0.001    5.2972  -6.1680  -3.4584
 QWV  O4A   O  OH1   0  -0.673    5.1076  -7.4699  -3.9542
 QWV  C5M   C  CH1   0  -0.025    4.8292  -6.1173  -2.0109
 QWV  O6A   O  O2    0  -0.500    5.6447  -6.9171  -1.1749
 QWV  CAA   C  C     0   0.584    4.2145  -3.0804   0.7335
 QWV  OAA   O  O     0  -0.493    3.9576  -3.4245   1.8780
 QWV  CAB   C  CH2   0  -0.593    3.1499  -2.6216  -0.2433
 QWV  CAC   C  CH2   0  -0.422    1.7940  -2.3877   0.4005
 QWV  CAD   C  CH2   0  -0.413    0.7331  -1.9460  -0.5987
 QWV  CAE   C  CH2   0  -0.425   -0.6425  -1.8284   0.0442
 QWV  CAF   C  CH2   0  -0.409   -1.7291  -1.3335  -0.9016
 QWV  CAG   C  CH2   0  -0.411   -3.0931  -1.2464  -0.2288
 QWV  CAH   C  CH2   0  -0.412   -4.1911  -0.6830  -1.1231
 QWV  CAI   C  CH2   0  -0.411   -5.5332  -0.5890  -0.4077
 QWV  CAJ   C  CH2   0  -0.412   -6.6300   0.0822  -1.2242
 QWV  CAK   C  CH2   0  -0.412   -7.9396   0.2039  -0.4547
 QWV  CAL   C  CH2   0  -0.413   -9.0389   0.9350  -1.2140
 QWV  CAM   C  CH2   0  -0.412  -10.3197   1.0812  -0.4016
 QWV  CAN   C  CH2   0  -0.412  -11.4248   1.8354  -1.1296
 QWV  CAO   C  CH2   0  -0.412  -12.6871   1.9958  -0.2916
 QWV  CAP   C  CH2   0  -0.412  -13.7970   2.7583  -1.0036
 QWV  CAQ   C  CH2   0  -0.412  -15.0489   2.9271  -0.1518
 QWV  CAR   C  CH2   0  -0.412  -16.1611   3.6937  -0.8558
 QWV  CAS   C  CH2   0  -0.412  -17.4072   3.8687   0.0031
 QWV  CAT   C  CH2   0  -0.412  -18.5191   4.6391  -0.6973
 QWV  CAU   C  CH2   0  -0.412  -19.7621   4.8199   0.1648
 QWV  CAV   C  CH2   0  -0.412  -20.8721   5.5945  -0.5343
 QWV  CAW   C  CH2   0  -0.412  -22.1138   5.7803   0.3286
 QWV  CAX   C  CH2   0  -0.406  -23.2210   6.5583  -0.3710
 QWV  CAY   C  CH2   0  -0.420  -24.4644   6.7470   0.4894
 QWV  CAZ   C  CH3   0  -0.662  -25.5616   7.5260  -0.2227
 QWV  CCI   C  C     0   0.605    1.7492  -6.4980  -0.1666
 QWV  CCL   C  CR6   0   0.137   -0.1353  -5.5510   3.0533
 QWV  CCM   C  CR16  0  -0.307   -0.2545  -6.5539   4.0137
 QWV  CCN   C  CR16  0  -0.239   -0.3892  -6.2392   5.3590
 QWV  CCO   C  CR16  0  -0.273   -0.4074  -4.9111   5.7668
 QWV  CCP   C  CR16  0  -0.238   -0.2922  -3.9031   4.8191
 QWV  CCQ   C  CR16  0  -0.311   -0.1566  -4.2240   3.4746
 QWV  C6C   C  CH2   0  -0.192    3.4017  -6.5853  -1.8539
 QWV  O6C   O  O2    0  -0.456    3.0167  -6.2982  -0.5070
 QWV  OCI   O  O     0  -0.450    0.9060  -6.8744  -0.9422
 QWV  CCJ   C  CH2   0  -0.596    1.5122  -6.2141   1.2921
 QWV  CCK   C  CH2   0  -0.529    0.0499  -5.8981   1.6019
 QWV  H1    H  HCH2  0   0.222    7.6597  -5.4242   1.3340
 QWV  H2    H  HCH2  0   0.229    5.9330  -5.5789   0.9940
 QWV  H3    H  HCH1  0   0.255    6.4218  -3.4417   2.0293
 QWV  H4    H  HNH1  0   0.397    5.5923  -2.8346  -0.7330
 QWV  H5    H  HCH1  0   0.228    8.0229  -2.7607  -0.4734
 QWV  H6    H  HOH1  0   0.443    8.9639  -3.0748   2.1531
 QWV  H7    H  HCH2  0   0.229    6.7373  -0.8636   0.4750
 QWV  H8    H  HCH2  0   0.218    7.4373  -1.1496   2.0510
 QWV  H9    H  HCH2  0   0.213    9.7148  -0.6542   1.1227
 QWV  H10   H  HCH2  0   0.210    9.0210  -0.4365  -0.4702
 QWV  H11   H  HCH2  0   0.207    7.6420   1.4660   0.3909
 QWV  H12   H  HCH2  0   0.208    8.3314   1.2462   1.9841
 QWV  H13   H  HCH2  0   0.207   10.6111   1.7221   1.0611
 QWV  H14   H  HCH2  0   0.206    9.9204   1.9406  -0.5317
 QWV  H15   H  HCH2  0   0.206    8.5372   3.8446   0.3300
 QWV  H16   H  HCH2  0   0.206    9.2342   3.6284   1.9204
 QWV  H17   H  HCH2  0   0.206   11.5092   4.1044   0.9858
 QWV  H18   H  HCH2  0   0.206   10.8109   4.3213  -0.6038
 QWV  H19   H  HCH2  0   0.206    9.4334   6.2269   0.2607
 QWV  H20   H  HCH2  0   0.206   10.1328   6.0101   1.8498
 QWV  H21   H  HCH2  0   0.206   12.4066   6.4843   0.9122
 QWV  H22   H  HCH2  0   0.206   11.7065   6.7025  -0.6764
 QWV  H23   H  HCH2  0   0.206   10.3330   8.6096   0.1892
 QWV  H24   H  HCH2  0   0.206   11.0309   8.3902   1.7787
 QWV  H25   H  HCH2  0   0.206   13.3060   8.8622   0.8438
 QWV  H26   H  HCH2  0   0.206   12.6078   9.0834  -0.7453
 QWV  H27   H  HCH2  0   0.206   11.2363  10.9913   0.1208
 QWV  H28   H  HCH2  0   0.206   11.9305  10.7684   1.7113
 QWV  H29   H  HCH2  0   0.206   14.2083  11.2394   0.7825
 QWV  H30   H  HCH2  0   0.206   13.5139  11.4640  -0.8078
 QWV  H31   H  HCH2  0   0.205   12.1423  13.3719   0.0579
 QWV  H32   H  HCH2  0   0.205   12.8313  13.1455   1.6501
 QWV  H33   H  HCH2  0   0.209   15.1103  13.6192   0.7297
 QWV  H34   H  HCH2  0   0.210   14.4214  13.8451  -0.8612
 QWV  H35   H  HCH3  0   0.215   13.0623  15.7806  -0.0102
 QWV  H36   H  HCH3  0   0.215   13.7468  15.5535   1.5958
 QWV  H37   H  HCH3  0   0.225   14.7817  16.0492   0.2587
 QWV  H38   H  HCH1  0   0.233    7.4847  -7.2418  -0.4761
 QWV  H39   H  HCH1  0   0.232    7.5239  -7.6380  -2.8629
 QWV  H40   H  HOH1  0   0.460    9.4999  -6.8428  -2.3084
 QWV  H41   H  HCH1  0   0.221    6.8190  -4.6913  -3.1960
 QWV  H42   H  HOH1  0   0.455    8.1615  -5.7939  -4.8543
 QWV  H43   H  HCH1  0   0.238    4.7045  -5.4365  -4.0285
 QWV  H44   H  HOH1  0   0.453    5.5456  -7.5270  -4.8106
 QWV  H45   H  HCH1  0   0.234    4.8785  -5.0661  -1.6992
 QWV  H46   H  HCH2  0   0.263    3.4940  -1.7154  -0.7507
 QWV  H47   H  HCH2  0   0.258    3.0595  -3.3818  -1.0269
 QWV  H48   H  HCH2  0   0.222    1.4627  -3.3069   0.8887
 QWV  H49   H  HCH2  0   0.226    1.8797  -1.6409   1.1947
 QWV  H50   H  HCH2  0   0.214    1.0187  -0.9846  -1.0385
 QWV  H51   H  HCH2  0   0.210    0.6860  -2.6599  -1.4285
 QWV  H52   H  HCH2  0   0.209   -0.9357  -2.8066   0.4433
 QWV  H53   H  HCH2  0   0.210   -0.5839  -1.1559   0.9073
 QWV  H54   H  HCH2  0   0.208   -1.4489  -0.3480  -1.2894
 QWV  H55   H  HCH2  0   0.208   -1.7886  -1.9979  -1.7705
 QWV  H56   H  HCH2  0   0.208   -3.3874  -2.2403   0.1260
 QWV  H57   H  HCH2  0   0.206   -3.0117  -0.6193   0.6661
 QWV  H58   H  HCH2  0   0.205   -3.8946   0.3124  -1.4722
 QWV  H59   H  HCH2  0   0.207   -4.2916  -1.3028  -2.0207
 QWV  H60   H  HCH2  0   0.208   -5.8608  -1.5920  -0.1125
 QWV  H61   H  HCH2  0   0.204   -5.3979  -0.0323   0.5268
 QWV  H62   H  HCH2  0   0.205   -6.2936   1.0798  -1.5282
 QWV  H63   H  HCH2  0   0.207   -6.7986  -0.4759  -2.1519
 QWV  H64   H  HCH2  0   0.207   -8.2933  -0.7952  -0.1764
 QWV  H65   H  HCH2  0   0.205   -7.7488   0.7269   0.4896
 QWV  H66   H  HCH2  0   0.206   -8.6788   1.9280  -1.5058
 QWV  H67   H  HCH2  0   0.206   -9.2571   0.4061  -2.1485
 QWV  H68   H  HCH2  0   0.207  -10.6855   0.0881  -0.1173
 QWV  H69   H  HCH2  0   0.205  -10.0906   1.5966   0.5380
 QWV  H70   H  HCH2  0   0.206  -11.0560   2.8245  -1.4237
 QWV  H71   H  HCH2  0   0.206  -11.6702   1.3151  -2.0622
 QWV  H72   H  HCH2  0   0.206  -13.0572   1.0067   0.0009
 QWV  H73   H  HCH2  0   0.206  -12.4363   2.5112   0.6424
 QWV  H74   H  HCH2  0   0.206  -13.4254   3.7450  -1.3023
 QWV  H75   H  HCH2  0   0.206  -14.0569   2.2397  -1.9333
 QWV  H76   H  HCH2  0   0.206  -15.4212   1.9404   0.1463
 QWV  H77   H  HCH2  0   0.206  -14.7862   3.4433   0.7785
 QWV  H78   H  HCH2  0   0.206  -15.7874   4.6785  -1.1580
 QWV  H79   H  HCH2  0   0.206  -16.4289   3.1753  -1.7833
 QWV  H80   H  HCH2  0   0.206  -17.7821   2.8840   0.3043
 QWV  H81   H  HCH2  0   0.206  -17.1378   4.3853   0.9312
 QWV  H82   H  HCH2  0   0.206  -18.1426   5.6222  -1.0015
 QWV  H83   H  HCH2  0   0.206  -18.7917   4.1210  -1.6236
 QWV  H84   H  HCH2  0   0.206  -20.1406   3.8370   0.4675
 QWV  H85   H  HCH2  0   0.206  -19.4886   5.3362   1.0919
 QWV  H86   H  HCH2  0   0.206  -20.4921   6.5761  -0.8391
 QWV  H87   H  HCH2  0   0.206  -21.1474   5.0771  -1.4602
 QWV  H88   H  HCH2  0   0.206  -22.4957   4.7990   0.6320
 QWV  H89   H  HCH2  0   0.206  -21.8381   6.2962   1.2552
 QWV  H90   H  HCH2  0   0.206  -22.8389   7.5395  -0.6750
 QWV  H91   H  HCH2  0   0.205  -23.4969   6.0424  -1.2977
 QWV  H92   H  HCH2  0   0.210  -24.8469   5.7672   0.7920
 QWV  H93   H  HCH2  0   0.210  -24.1882   7.2625   1.4147
 QWV  H94   H  HCH3  0   0.216  -25.8684   7.0201  -1.1401
 QWV  H95   H  HCH3  0   0.225  -26.4468   7.6411   0.4038
 QWV  H96   H  HCH3  0   0.216  -25.2188   8.5251  -0.4986
 QWV  H97   H  HCR6  0   0.248   -0.2443  -7.5932   3.7048
 QWV  H98   H  HCR6  0   0.254   -0.4834  -7.0320   6.0900
 QWV  H99   H  HCR6  0   0.254   -0.5145  -4.6651   6.8154
 QWV  H100  H  HCR6  0   0.254   -0.3117  -2.8647   5.1244
 QWV  H101  H  HCR6  0   0.241   -0.0752  -3.4276   2.7436
 QWV  H102  H  HCH2  0   0.246    2.7637  -6.0449  -2.5573
 QWV  H103  H  HCH2  0   0.254    3.3032  -7.6544  -2.0523
 QWV  H104  H  HCH2  0   0.295    1.8291  -7.1005   1.8530
 QWV  H105  H  HCH2  0   0.285    2.1676  -5.4064   1.6236
 QWV  H106  H  HCH2  0   0.263   -0.5751  -6.7527   1.3378
 QWV  H107  H  HCH2  0   0.250   -0.2851  -5.0635   0.9800

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
 QWV  C18  C17   single    1.522  0.020  1.522
 QWV  C17  C16   single    1.524  0.020  1.524
 QWV  C16  C15   single    1.523  0.020  1.523
 QWV  C15  C14   single    1.524  0.020  1.524
 QWV  O2A  C2A   single    1.405  0.020  1.405
 QWV  O3   C3    single    1.410  0.020  1.410
 QWV  C14  C13   single    1.523  0.020  1.523
 QWV  C1A  C2A   single    1.532  0.020  1.532
 QWV  C1A  O1A   single    1.387  0.020  1.387
 QWV  C1A  O6A   single    1.404  0.020  1.404
 QWV  C2A  C3A   single    1.525  0.020  1.525
 QWV  C1   O1A   single    1.413  0.020  1.413
 QWV  C1   C2    single    1.522  0.020  1.522
 QWV  O6A  C5M   single    1.415  0.020  1.415
 QWV  C3   C2    single    1.540  0.020  1.540
 QWV  C3   C4    single    1.526  0.020  1.526
 QWV  C13  C12   single    1.524  0.020  1.524
 QWV  C2   N2    single    1.448  0.020  1.448
 QWV  C5   C4    single    1.524  0.020  1.524
 QWV  C5   C6    single    1.524  0.020  1.524
 QWV  O3A  C3A   single    1.408  0.020  1.408
 QWV  O4A  C4A   single    1.406  0.020  1.406
 QWV  C3A  C4A   single    1.528  0.020  1.528
 QWV  C11  C12   single    1.523  0.020  1.523
 QWV  C11  C10   single    1.524  0.020  1.524
 QWV  C7   C6    single    1.524  0.020  1.524
 QWV  C7   C8    single    1.523  0.020  1.523
 QWV  C5M  C4A   single    1.522  0.020  1.522
 QWV  C5M  C6C   single    1.510  0.020  1.510
 QWV  C6C  O6C   single    1.430  0.020  1.430
 QWV  N2   CAA   single    1.348  0.020  1.348
 QWV  C9   C10   single    1.523  0.020  1.523
 QWV  C9   C8    single    1.524  0.020  1.524
 QWV  OAA  CAA   double    1.222  0.020  1.222
 QWV  CAA  CAB   single    1.516  0.020  1.516
 QWV  O6C  CCI   single    1.328  0.020  1.328
 QWV  OCI  CCI   double    1.206  0.020  1.206
 QWV  CCI  CCJ   single    1.505  0.020  1.505
 QWV  CAB  CAC   single    1.519  0.020  1.519
 QWV  CAC  CAD   single    1.523  0.020  1.523
 QWV  CAD  CAE   single    1.523  0.020  1.523
 QWV  CCJ  CCK   single    1.528  0.020  1.528
 QWV  CAE  CAF   single    1.523  0.020  1.523
 QWV  CCK  CCL   single    1.504  0.020  1.504
 QWV  CAF  CAG   single    1.523  0.020  1.523
 QWV  CAM  CAL   single    1.524  0.020  1.524
 QWV  CAM  CAN   single    1.523  0.020  1.523
 QWV  CAG  CAH   single    1.524  0.020  1.524
 QWV  CAH  CAI   single    1.524  0.020  1.524
 QWV  CCL  CCQ   aromatic  1.392  0.020  1.392
 QWV  CCL  CCM   aromatic  1.394  0.020  1.394
 QWV  CAL  CAK   single    1.523  0.020  1.523
 QWV  CAJ  CAK   single    1.524  0.020  1.524
 QWV  CAJ  CAI   single    1.523  0.020  1.523
 QWV  CCQ  CCP   aromatic  1.389  0.020  1.389
 QWV  CAN  CAO   single    1.524  0.020  1.524
 QWV  CAO  CAP   single    1.523  0.020  1.523
 QWV  CCM  CCN   aromatic  1.388  0.020  1.388
 QWV  CCP  CCO   aromatic  1.388  0.020  1.388
 QWV  CCN  CCO   aromatic  1.389  0.020  1.389
 QWV  CAP  CAQ   single    1.524  0.020  1.524
 QWV  CAQ  CAR   single    1.523  0.020  1.523
 QWV  CAR  CAS   single    1.524  0.020  1.524
 QWV  CAZ  CAY   single    1.522  0.020  1.522
 QWV  CAS  CAT   single    1.523  0.020  1.523
 QWV  CAT  CAU   single    1.523  0.020  1.523
 QWV  CAY  CAX   single    1.524  0.020  1.524
 QWV  CAX  CAW   single    1.523  0.020  1.523
 QWV  CAV  CAU   single    1.523  0.020  1.523
 QWV  CAV  CAW   single    1.524  0.020  1.524
 QWV  C1   H1    single    0.970  0.020  1.090
 QWV  C1   H2    single    0.970  0.020  1.090
 QWV  C2   H3    single    0.970  0.020  1.090
 QWV  N2   H4    single    0.860  0.020  1.020
 QWV  C3   H5    single    0.970  0.020  1.090
 QWV  O3   H6    single    0.850  0.020  0.980
 QWV  C4   H7    single    0.970  0.020  1.090
 QWV  C4   H8    single    0.970  0.020  1.090
 QWV  C5   H9    single    0.970  0.020  1.090
 QWV  C5   H10   single    0.970  0.020  1.090
 QWV  C6   H11   single    0.970  0.020  1.090
 QWV  C6   H12   single    0.970  0.020  1.090
 QWV  C7   H13   single    0.970  0.020  1.090
 QWV  C7   H14   single    0.970  0.020  1.090
 QWV  C8   H15   single    0.970  0.020  1.090
 QWV  C8   H16   single    0.970  0.020  1.090
 QWV  C9   H17   single    0.970  0.020  1.090
 QWV  C9   H18   single    0.970  0.020  1.090
 QWV  C10  H19   single    0.970  0.020  1.090
 QWV  C10  H20   single    0.970  0.020  1.090
 QWV  C11  H21   single    0.970  0.020  1.090
 QWV  C11  H22   single    0.970  0.020  1.090
 QWV  C12  H23   single    0.970  0.020  1.090
 QWV  C12  H24   single    0.970  0.020  1.090
 QWV  C13  H25   single    0.970  0.020  1.090
 QWV  C13  H26   single    0.970  0.020  1.090
 QWV  C14  H27   single    0.970  0.020  1.090
 QWV  C14  H28   single    0.970  0.020  1.090
 QWV  C15  H29   single    0.970  0.020  1.090
 QWV  C15  H30   single    0.970  0.020  1.090
 QWV  C16  H31   single    0.970  0.020  1.090
 QWV  C16  H32   single    0.970  0.020  1.090
 QWV  C17  H33   single    0.970  0.020  1.090
 QWV  C17  H34   single    0.970  0.020  1.090
 QWV  C18  H35   single    0.970  0.020  1.090
 QWV  C18  H36   single    0.970  0.020  1.090
 QWV  C18  H37   single    0.970  0.020  1.090
 QWV  C1A  H38   single    0.970  0.020  1.090
 QWV  C2A  H39   single    0.970  0.020  1.090
 QWV  O2A  H40   single    0.850  0.020  0.980
 QWV  C3A  H41   single    0.970  0.020  1.090
 QWV  O3A  H42   single    0.850  0.020  0.980
 QWV  C4A  H43   single    0.970  0.020  1.090
 QWV  O4A  H44   single    0.850  0.020  0.980
 QWV  C5M  H45   single    0.970  0.020  1.090
 QWV  CAB  H46   single    0.970  0.020  1.090
 QWV  CAB  H47   single    0.970  0.020  1.090
 QWV  CAC  H48   single    0.970  0.020  1.090
 QWV  CAC  H49   single    0.970  0.020  1.090
 QWV  CAD  H50   single    0.970  0.020  1.090
 QWV  CAD  H51   single    0.970  0.020  1.090
 QWV  CAE  H52   single    0.970  0.020  1.090
 QWV  CAE  H53   single    0.970  0.020  1.090
 QWV  CAF  H54   single    0.970  0.020  1.090
 QWV  CAF  H55   single    0.970  0.020  1.090
 QWV  CAG  H56   single    0.970  0.020  1.090
 QWV  CAG  H57   single    0.970  0.020  1.090
 QWV  CAH  H58   single    0.970  0.020  1.090
 QWV  CAH  H59   single    0.970  0.020  1.090
 QWV  CAI  H60   single    0.970  0.020  1.090
 QWV  CAI  H61   single    0.970  0.020  1.090
 QWV  CAJ  H62   single    0.970  0.020  1.090
 QWV  CAJ  H63   single    0.970  0.020  1.090
 QWV  CAK  H64   single    0.970  0.020  1.090
 QWV  CAK  H65   single    0.970  0.020  1.090
 QWV  CAL  H66   single    0.970  0.020  1.090
 QWV  CAL  H67   single    0.970  0.020  1.090
 QWV  CAM  H68   single    0.970  0.020  1.090
 QWV  CAM  H69   single    0.970  0.020  1.090
 QWV  CAN  H70   single    0.970  0.020  1.090
 QWV  CAN  H71   single    0.970  0.020  1.090
 QWV  CAO  H72   single    0.970  0.020  1.090
 QWV  CAO  H73   single    0.970  0.020  1.090
 QWV  CAP  H74   single    0.970  0.020  1.090
 QWV  CAP  H75   single    0.970  0.020  1.090
 QWV  CAQ  H76   single    0.970  0.020  1.090
 QWV  CAQ  H77   single    0.970  0.020  1.090
 QWV  CAR  H78   single    0.970  0.020  1.090
 QWV  CAR  H79   single    0.970  0.020  1.090
 QWV  CAS  H80   single    0.970  0.020  1.090
 QWV  CAS  H81   single    0.970  0.020  1.090
 QWV  CAT  H82   single    0.970  0.020  1.090
 QWV  CAT  H83   single    0.970  0.020  1.090
 QWV  CAU  H84   single    0.970  0.020  1.090
 QWV  CAU  H85   single    0.970  0.020  1.090
 QWV  CAV  H86   single    0.970  0.020  1.090
 QWV  CAV  H87   single    0.970  0.020  1.090
 QWV  CAW  H88   single    0.970  0.020  1.090
 QWV  CAW  H89   single    0.970  0.020  1.090
 QWV  CAX  H90   single    0.970  0.020  1.090
 QWV  CAX  H91   single    0.970  0.020  1.090
 QWV  CAY  H92   single    0.970  0.020  1.090
 QWV  CAY  H93   single    0.970  0.020  1.090
 QWV  CAZ  H94   single    0.970  0.020  1.090
 QWV  CAZ  H95   single    0.970  0.020  1.090
 QWV  CAZ  H96   single    0.970  0.020  1.090
 QWV  CCM  H97   single    0.930  0.020  1.080
 QWV  CCN  H98   single    0.930  0.020  1.080
 QWV  CCO  H99   single    0.930  0.020  1.080
 QWV  CCP  H100  single    0.930  0.020  1.080
 QWV  CCQ  H101  single    0.930  0.020  1.080
 QWV  C6C  H102  single    0.970  0.020  1.090
 QWV  C6C  H103  single    0.970  0.020  1.090
 QWV  CCJ  H104  single    0.970  0.020  1.090
 QWV  CCJ  H105  single    0.970  0.020  1.090
 QWV  CCK  H106  single    0.970  0.020  1.090
 QWV  CCK  H107  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
 QWV  H2    C1   H1    107.53  3.000
 QWV  H2    C1   O1A   111.39  3.000
 QWV  H1    C1   O1A   110.61  3.000
 QWV  H2    C1   C2    108.36  3.000
 QWV  H1    C1   C2    110.61  3.000
 QWV  O1A   C1   C2    108.33  3.000
 QWV  H3    C2   C3    108.23  3.000
 QWV  H3    C2   N2    107.65  3.000
 QWV  C3    C2   N2    109.61  3.000
 QWV  H3    C2   C1    106.99  3.000
 QWV  N2    C2   C1    110.83  3.000
 QWV  C3    C2   C1    113.30  3.000
 QWV  H4    N2   CAA   118.01  3.000
 QWV  H4    N2   C2    117.51  3.000
 QWV  CAA   N2   C2    124.04  3.000
 QWV  H5    C3   C4    108.54  3.000
 QWV  H5    C3   O3    105.31  3.000
 QWV  C4    C3   O3    112.05  3.000
 QWV  H5    C3   C2    108.50  3.000
 QWV  C4    C3   C2    111.90  3.000
 QWV  O3    C3   C2    110.26  3.000
 QWV  H6    O3   C3    108.40  3.000
 QWV  H8    C4   H7    105.86  3.000
 QWV  H8    C4   C5    109.85  3.000
 QWV  H7    C4   C5    108.93  3.000
 QWV  H8    C4   C3    109.34  3.000
 QWV  H7    C4   C3    108.98  3.000
 QWV  C5    C4   C3    113.59  3.000
 QWV  H10   C5   H9    106.20  3.000
 QWV  H10   C5   C6    109.22  3.000
 QWV  H9    C5   C6    109.28  3.000
 QWV  H10   C5   C4    109.29  3.000
 QWV  H9    C5   C4    110.08  3.000
 QWV  C6    C5   C4    112.56  3.000
 QWV  H12   C6   H11   105.96  3.000
 QWV  H12   C6   C7    109.37  3.000
 QWV  H11   C6   C7    109.26  3.000
 QWV  H12   C6   C5    109.36  3.000
 QWV  H11   C6   C5    109.45  3.000
 QWV  C7    C6   C5    113.18  3.000
 QWV  H14   C7   H13   105.95  3.000
 QWV  H14   C7   C8    109.31  3.000
 QWV  H13   C7   C8    109.39  3.000
 QWV  H14   C7   C6    109.32  3.000
 QWV  H13   C7   C6    109.31  3.000
 QWV  C8    C7   C6    113.30  3.000
 QWV  H16   C8   H15   105.95  3.000
 QWV  H16   C8   C9    109.36  3.000
 QWV  H15   C8   C9    109.27  3.000
 QWV  H16   C8   C7    109.33  3.000
 QWV  H15   C8   C7    109.37  3.000
 QWV  C9    C8   C7    113.29  3.000
 QWV  H18   C9   H17   105.94  3.000
 QWV  H18   C9   C10   109.31  3.000
 QWV  H17   C9   C10   109.37  3.000
 QWV  H18   C9   C8    109.33  3.000
 QWV  H17   C9   C8    109.28  3.000
 QWV  C10   C9   C8    113.34  3.000
 QWV  H20   C10  H19   105.95  3.000
 QWV  H20   C10  C11   109.35  3.000
 QWV  H19   C10  C11   109.28  3.000
 QWV  H20   C10  C9    109.32  3.000
 QWV  H19   C10  C9    109.38  3.000
 QWV  C11   C10  C9    113.30  3.000
 QWV  H22   C11  H21   105.94  3.000
 QWV  H22   C11  C12   109.32  3.000
 QWV  H21   C11  C12   109.36  3.000
 QWV  H22   C11  C10   109.35  3.000
 QWV  H21   C11  C10   109.27  3.000
 QWV  C12   C11  C10   113.34  3.000
 QWV  H24   C12  H23   105.94  3.000
 QWV  H24   C12  C13   109.34  3.000
 QWV  H23   C12  C13   109.29  3.000
 QWV  H24   C12  C11   109.31  3.000
 QWV  H23   C12  C11   109.39  3.000
 QWV  C13   C12  C11   113.31  3.000
 QWV  H26   C13  H25   105.94  3.000
 QWV  H26   C13  C14   109.32  3.000
 QWV  H25   C13  C14   109.36  3.000
 QWV  H26   C13  C12   109.35  3.000
 QWV  H25   C13  C12   109.27  3.000
 QWV  C14   C13  C12   113.33  3.000
 QWV  H28   C14  H27   105.94  3.000
 QWV  H28   C14  C15   109.33  3.000
 QWV  H27   C14  C15   109.29  3.000
 QWV  H28   C14  C13   109.31  3.000
 QWV  H27   C14  C13   109.38  3.000
 QWV  C15   C14  C13   113.32  3.000
 QWV  H30   C15  H29   105.95  3.000
 QWV  H30   C15  C16   109.33  3.000
 QWV  H29   C15  C16   109.37  3.000
 QWV  H30   C15  C14   109.36  3.000
 QWV  H29   C15  C14   109.27  3.000
 QWV  C16   C15  C14   113.30  3.000
 QWV  H32   C16  H31   105.92  3.000
 QWV  H32   C16  C17   109.27  3.000
 QWV  H31   C16  C17   109.22  3.000
 QWV  H32   C16  C15   109.35  3.000
 QWV  H31   C16  C15   109.40  3.000
 QWV  C17   C16  C15   113.40  3.000
 QWV  H34   C17  H33   105.99  3.000
 QWV  H34   C17  C18   109.57  3.000
 QWV  H33   C17  C18   109.67  3.000
 QWV  H34   C17  C16   109.28  3.000
 QWV  H33   C17  C16   109.25  3.000
 QWV  C18   C17  C16   112.85  3.000
 QWV  H37   C18  H36   107.69  3.000
 QWV  H37   C18  H35   107.58  3.000
 QWV  H36   C18  H35   107.47  3.000
 QWV  H37   C18  C17   111.67  3.000
 QWV  H36   C18  C17   111.15  3.000
 QWV  H35   C18  C17   111.09  3.000
 QWV  H38   C1A  O6A   105.02  3.000
 QWV  H38   C1A  C2A   110.23  3.000
 QWV  O6A   C1A  C2A   109.63  3.000
 QWV  H38   C1A  O1A   111.09  3.000
 QWV  O6A   C1A  O1A   112.33  3.000
 QWV  C2A   C1A  O1A   108.52  3.000
 QWV  C1A   O1A  C1    115.39  3.000
 QWV  H39   C2A  C3A   108.36  3.000
 QWV  H39   C2A  O2A   110.97  3.000
 QWV  C3A   C2A  O2A   108.08  3.000
 QWV  H39   C2A  C1A   106.79  3.000
 QWV  C3A   C2A  C1A   110.10  3.000
 QWV  O2A   C2A  C1A   112.48  3.000
 QWV  H40   O2A  C2A   108.86  3.000
 QWV  H41   C3A  C4A   107.72  3.000
 QWV  H41   C3A  O3A   110.63  3.000
 QWV  C4A   C3A  O3A   107.59  3.000
 QWV  H41   C3A  C2A   108.89  3.000
 QWV  C4A   C3A  C2A   110.13  3.000
 QWV  O3A   C3A  C2A   111.80  3.000
 QWV  H42   O3A  C3A   108.38  3.000
 QWV  H43   C4A  C5M   107.75  3.000
 QWV  H43   C4A  O4A   111.11  3.000
 QWV  C5M   C4A  O4A   108.95  3.000
 QWV  H43   C4A  C3A   108.38  3.000
 QWV  C5M   C4A  C3A   108.52  3.000
 QWV  O4A   C4A  C3A   112.01  3.000
 QWV  H44   O4A  C4A   107.88  3.000
 QWV  H45   C5M  C6C   108.04  3.000
 QWV  H45   C5M  O6A   110.34  3.000
 QWV  C6C   C5M  O6A   107.94  3.000
 QWV  H45   C5M  C4A   106.75  3.000
 QWV  C6C   C5M  C4A   112.28  3.000
 QWV  O6A   C5M  C4A   111.45  3.000
 QWV  C5M   O6A  C1A   114.00  3.000
 QWV  CAB   CAA  OAA   122.75  3.000
 QWV  CAB   CAA  N2    114.55  3.000
 QWV  OAA   CAA  N2    122.71  3.000
 QWV  H47   CAB  H46   105.60  3.000
 QWV  H47   CAB  CAC   109.65  3.000
 QWV  H46   CAB  CAC   110.47  3.000
 QWV  H47   CAB  CAA   107.99  3.000
 QWV  H46   CAB  CAA   109.19  3.000
 QWV  CAC   CAB  CAA   113.60  3.000
 QWV  H49   CAC  H48   105.89  3.000
 QWV  H49   CAC  CAD   109.45  3.000
 QWV  H48   CAC  CAD   109.03  3.000
 QWV  H49   CAC  CAB   110.06  3.000
 QWV  H48   CAC  CAB   109.31  3.000
 QWV  CAD   CAC  CAB   112.86  3.000
 QWV  H51   CAD  H50   106.21  3.000
 QWV  H51   CAD  CAE   109.34  3.000
 QWV  H50   CAD  CAE   109.71  3.000
 QWV  H51   CAD  CAC   109.75  3.000
 QWV  H50   CAD  CAC   109.66  3.000
 QWV  CAE   CAD  CAC   112.00  3.000
 QWV  H53   CAE  H52   105.98  3.000
 QWV  H53   CAE  CAF   109.14  3.000
 QWV  H52   CAE  CAF   108.97  3.000
 QWV  H53   CAE  CAD   109.37  3.000
 QWV  H52   CAE  CAD   109.04  3.000
 QWV  CAF   CAE  CAD   114.03  3.000
 QWV  H55   CAF  H54   106.19  3.000
 QWV  H55   CAF  CAG   109.66  3.000
 QWV  H54   CAF  CAG   109.50  3.000
 QWV  H55   CAF  CAE   109.52  3.000
 QWV  H54   CAF  CAE   109.24  3.000
 QWV  CAG   CAF  CAE   112.52  3.000
 QWV  H57   CAG  H56   105.94  3.000
 QWV  H57   CAG  CAH   108.74  3.000
 QWV  H56   CAG  CAH   109.38  3.000
 QWV  H57   CAG  CAF   109.08  3.000
 QWV  H56   CAG  CAF   109.37  3.000
 QWV  CAH   CAG  CAF   114.02  3.000
 QWV  H59   CAH  H58   106.12  3.000
 QWV  H59   CAH  CAI   109.80  3.000
 QWV  H58   CAH  CAI   109.38  3.000
 QWV  H59   CAH  CAG   109.74  3.000
 QWV  H58   CAH  CAG   109.14  3.000
 QWV  CAI   CAH  CAG   112.45  3.000
 QWV  H61   CAI  H60   105.79  3.000
 QWV  H61   CAI  CAJ   108.79  3.000
 QWV  H60   CAI  CAJ   109.42  3.000
 QWV  H61   CAI  CAH   108.84  3.000
 QWV  H60   CAI  CAH   109.47  3.000
 QWV  CAJ   CAI  CAH   114.19  3.000
 QWV  H63   CAJ  H62   106.03  3.000
 QWV  H63   CAJ  CAK   109.64  3.000
 QWV  H62   CAJ  CAK   109.34  3.000
 QWV  H63   CAJ  CAI   109.89  3.000
 QWV  H62   CAJ  CAI   109.19  3.000
 QWV  CAK   CAJ  CAI   112.54  3.000
 QWV  H65   CAK  H64   105.81  3.000
 QWV  H65   CAK  CAL   109.03  3.000
 QWV  H64   CAK  CAL   109.35  3.000
 QWV  H65   CAK  CAJ   108.88  3.000
 QWV  H64   CAK  CAJ   109.44  3.000
 QWV  CAL   CAK  CAJ   114.01  3.000
 QWV  H67   CAL  H66   106.01  3.000
 QWV  H67   CAL  CAM   109.49  3.000
 QWV  H66   CAL  CAM   109.35  3.000
 QWV  H67   CAL  CAK   109.71  3.000
 QWV  H66   CAL  CAK   109.30  3.000
 QWV  CAM   CAL  CAK   112.77  3.000
 QWV  H69   CAM  H68   105.87  3.000
 QWV  H69   CAM  CAN   109.19  3.000
 QWV  H68   CAM  CAN   109.30  3.000
 QWV  H69   CAM  CAL   109.05  3.000
 QWV  H68   CAM  CAL   109.39  3.000
 QWV  CAN   CAM  CAL   113.74  3.000
 QWV  H71   CAN  H70   105.99  3.000
 QWV  H71   CAN  CAO   109.42  3.000
 QWV  H70   CAN  CAO   109.35  3.000
 QWV  H71   CAN  CAM   109.52  3.000
 QWV  H70   CAN  CAM   109.33  3.000
 QWV  CAO   CAN  CAM   112.98  3.000
 QWV  H73   CAO  H72   105.92  3.000
 QWV  H73   CAO  CAP   109.26  3.000
 QWV  H72   CAO  CAP   109.30  3.000
 QWV  H73   CAO  CAN   109.19  3.000
 QWV  H72   CAO  CAN   109.36  3.000
 QWV  CAP   CAO  CAN   113.54  3.000
 QWV  H75   CAP  H74   105.98  3.000
 QWV  H75   CAP  CAQ   109.39  3.000
 QWV  H74   CAP  CAQ   109.35  3.000
 QWV  H75   CAP  CAO   109.42  3.000
 QWV  H74   CAP  CAO   109.33  3.000
 QWV  CAQ   CAP  CAO   113.13  3.000
 QWV  H77   CAQ  H76   105.94  3.000
 QWV  H77   CAQ  CAR   109.28  3.000
 QWV  H76   CAQ  CAR   109.31  3.000
 QWV  H77   CAQ  CAP   109.26  3.000
 QWV  H76   CAQ  CAP   109.36  3.000
 QWV  CAR   CAQ  CAP   113.41  3.000
 QWV  H79   CAR  H78   105.97  3.000
 QWV  H79   CAR  CAS   109.37  3.000
 QWV  H78   CAR  CAS   109.34  3.000
 QWV  H79   CAR  CAQ   109.36  3.000
 QWV  H78   CAR  CAQ   109.31  3.000
 QWV  CAS   CAR  CAQ   113.23  3.000
 QWV  H81   CAS  H80   105.96  3.000
 QWV  H81   CAS  CAT   109.30  3.000
 QWV  H80   CAS  CAT   109.33  3.000
 QWV  H81   CAS  CAR   109.31  3.000
 QWV  H80   CAS  CAR   109.37  3.000
 QWV  CAT   CAS  CAR   113.32  3.000
 QWV  H83   CAT  H82   105.97  3.000
 QWV  H83   CAT  CAU   109.36  3.000
 QWV  H82   CAT  CAU   109.33  3.000
 QWV  H83   CAT  CAS   109.34  3.000
 QWV  H82   CAT  CAS   109.30  3.000
 QWV  CAU   CAT  CAS   113.29  3.000
 QWV  H85   CAU  H84   105.97  3.000
 QWV  H85   CAU  CAV   109.30  3.000
 QWV  H84   CAU  CAV   109.34  3.000
 QWV  H85   CAU  CAT   109.33  3.000
 QWV  H84   CAU  CAT   109.37  3.000
 QWV  CAV   CAU  CAT   113.27  3.000
 QWV  H87   CAV  H86   105.96  3.000
 QWV  H87   CAV  CAW   109.35  3.000
 QWV  H86   CAV  CAW   109.32  3.000
 QWV  H87   CAV  CAU   109.32  3.000
 QWV  H86   CAV  CAU   109.30  3.000
 QWV  CAW   CAV  CAU   113.33  3.000
 QWV  H89   CAW  H88   105.97  3.000
 QWV  H89   CAW  CAX   109.32  3.000
 QWV  H88   CAW  CAX   109.34  3.000
 QWV  H89   CAW  CAV   109.35  3.000
 QWV  H88   CAW  CAV   109.37  3.000
 QWV  CAX   CAW  CAV   113.24  3.000
 QWV  H91   CAX  H90   105.94  3.000
 QWV  H91   CAX  CAY   109.29  3.000
 QWV  H90   CAX  CAY   109.28  3.000
 QWV  H91   CAX  CAW   109.33  3.000
 QWV  H90   CAX  CAW   109.34  3.000
 QWV  CAY   CAX  CAW   113.39  3.000
 QWV  H93   CAY  H92   106.03  3.000
 QWV  H93   CAY  CAZ   109.66  3.000
 QWV  H92   CAY  CAZ   109.60  3.000
 QWV  H93   CAY  CAX   109.26  3.000
 QWV  H92   CAY  CAX   109.29  3.000
 QWV  CAZ   CAY  CAX   112.78  3.000
 QWV  H96   CAZ  H95   107.66  3.000
 QWV  H96   CAZ  H94   107.46  3.000
 QWV  H95   CAZ  H94   107.67  3.000
 QWV  H96   CAZ  CAY   111.11  3.000
 QWV  H95   CAZ  CAY   111.73  3.000
 QWV  H94   CAZ  CAY   111.01  3.000
 QWV  CCJ   CCI  OCI   124.91  3.000
 QWV  CCJ   CCI  O6C   111.75  3.000
 QWV  OCI   CCI  O6C   123.34  3.000
 QWV  CCK   CCL  CCQ   120.92  3.000
 QWV  CCQ   CCL  CCM   118.43  3.000
 QWV  CCK   CCL  CCM   120.63  3.000
 QWV  H97   CCM  CCN   119.62  3.000
 QWV  H97   CCM  CCL   119.51  3.000
 QWV  CCN   CCM  CCL   120.86  3.000
 QWV  H98   CCN  CCO   120.05  3.000
 QWV  H98   CCN  CCM   119.80  3.000
 QWV  CCO   CCN  CCM   120.16  3.000
 QWV  H99   CCO  CCP   120.30  3.000
 QWV  H99   CCO  CCN   120.19  3.000
 QWV  CCP   CCO  CCN   119.51  3.000
 QWV  H100  CCP  CCQ   119.75  3.000
 QWV  H100  CCP  CCO   120.17  3.000
 QWV  CCQ   CCP  CCO   120.08  3.000
 QWV  H101  CCQ  CCP   119.37  3.000
 QWV  H101  CCQ  CCL   119.67  3.000
 QWV  CCP   CCQ  CCL   120.96  3.000
 QWV  H103  C6C  H102  108.34  3.000
 QWV  H103  C6C  O6C   110.09  3.000
 QWV  H102  C6C  O6C   110.48  3.000
 QWV  H103  C6C  C5M   111.70  3.000
 QWV  H102  C6C  C5M   109.37  3.000
 QWV  O6C   C6C  C5M   106.87  3.000
 QWV  C6C   O6C  CCI   117.93  3.000
 QWV  H105  CCJ  H104  105.64  3.000
 QWV  H105  CCJ  CCK   111.10  3.000
 QWV  H104  CCJ  CCK   109.89  3.000
 QWV  H105  CCJ  CCI   109.84  3.000
 QWV  H104  CCJ  CCI   107.34  3.000
 QWV  CCK   CCJ  CCI   112.72  3.000
 QWV  H107  CCK  H106  106.55  3.000
 QWV  H107  CCK  CCJ   109.62  3.000
 QWV  H106  CCK  CCJ   109.70  3.000
 QWV  H107  CCK  CCL   109.57  3.000
 QWV  H106  CCK  CCL   110.11  3.000
 QWV  CCJ   CCK  CCL   111.18  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
 QWV  CONST_01  CCO   CCP  CCQ  CCL     0.00   0.0  0
 QWV  CONST_02  CCO   CCN  CCM  CCL     0.00   0.0  0
 QWV  CONST_03  CCP   CCQ  CCL  CCM     0.00   0.0  0
 QWV  CONST_04  CCP   CCO  CCN  CCM     0.00   0.0  0
 QWV  CONST_05  CCQ   CCL  CCM  CCN     0.00   0.0  0
 QWV  CONST_06  CCQ   CCP  CCO  CCN     0.00   0.0  0
 QWV  CONST_07  CCK   CCL  CCM  CCN   180.00   0.0  0
 QWV  CONST_08  CCK   CCL  CCQ  CCP   180.00   0.0  0
 QWV  CONST_09  H100  CCP  CCQ  CCL   180.00   0.0  0
 QWV  CONST_10  H98   CCN  CCM  CCL   180.00   0.0  0
 QWV  CONST_11  H101  CCQ  CCL  CCM   180.00   0.0  0
 QWV  CONST_12  H99   CCO  CCN  CCM   180.00   0.0  0
 QWV  CONST_13  H97   CCM  CCN  CCO   180.00   0.0  0
 QWV  CONST_14  OAA   CAA  N2   C2      0.00   0.0  0
 QWV  CONST_15  CAB   CAA  N2   C2    180.00   0.0  0
 QWV  CONST_16  H4    N2   CAA  OAA   180.00   0.0  0
 QWV  Var_01    CCJ   CCK  CCL  CCM   -82.03  30.0  2
 QWV  Var_02    CCL   CCK  CCJ  CCI  -177.07  30.0  3
 QWV  Var_03    H1    C1   O1A  C1A    76.45  30.0  3
 QWV  Var_04    CAC   CAB  CAA  N2   -169.44  30.0  3
 QWV  Var_05    C6    C5   C4   C3    177.19  30.0  2
 QWV  Var_06    C7    C6   C5   C4   -179.62  30.0  3
 QWV  Var_07    C8    C7   C6   C5    179.97  30.0  2
 QWV  Var_08    C9    C8   C7   C6   -179.70  30.0  3
 QWV  Var_09    C10   C9   C8   C7   -179.97  30.0  2
 QWV  Var_10    C11   C10  C9   C8   -179.95  30.0  3
 QWV  Var_11    C12   C11  C10  C9   -179.93  30.0  1
 QWV  Var_12    C13   C12  C11  C10   179.89  30.0  3
 QWV  Var_13    C14   C13  C12  C11  -179.91  30.0  1
 QWV  Var_14    C15   C14  C13  C12   179.81  30.0  1
 QWV  Var_15    C16   C15  C14  C13  -179.92  30.0  1
 QWV  Var_16    C17   C16  C15  C14   179.78  30.0  1
 QWV  Var_17    C18   C17  C16  C15   179.97  30.0  1
 QWV  Var_18    CAD   CAC  CAB  CAA  -179.21  30.0  3
 QWV  Var_19    CAE   CAD  CAC  CAB   175.29  30.0  3
 QWV  Var_20    CAF   CAE  CAD  CAC   177.61  30.0  3
 QWV  Var_21    CAG   CAF  CAE  CAD   179.24  30.0  3
 QWV  Var_22    CAH   CAG  CAF  CAE   176.86  30.0  3
 QWV  Var_23    CAI   CAH  CAG  CAF  -179.00  30.0  3
 QWV  Var_24    CAJ   CAI  CAH  CAG   174.89  30.0  3
 QWV  Var_25    CAK   CAJ  CAI  CAH  -177.82  30.0  1
 QWV  Var_26    CAL   CAK  CAJ  CAI   177.00  30.0  3
 QWV  Var_27    CAM   CAL  CAK  CAJ  -178.09  30.0  1
 QWV  Var_28    CAN   CAM  CAL  CAK   178.78  30.0  1
 QWV  Var_29    CAO   CAN  CAM  CAL  -178.85  30.0  3
 QWV  Var_30    CAP   CAO  CAN  CAM   179.54  30.0  3
 QWV  Var_31    CAQ   CAP  CAO  CAN  -179.35  30.0  3
 QWV  Var_32    CAR   CAQ  CAP  CAO   179.77  30.0  3
 QWV  Var_33    CAS   CAR  CAQ  CAP  -179.59  30.0  3
 QWV  Var_34    CAT   CAS  CAR  CAQ   179.81  30.0  3
 QWV  Var_35    CAU   CAT  CAS  CAR  -179.70  30.0  3
 QWV  Var_36    CAV   CAU  CAT  CAS   179.80  30.0  3
 QWV  Var_37    CAW   CAV  CAU  CAT  -179.79  30.0  1
 QWV  Var_38    CAX   CAW  CAV  CAU   179.85  30.0  3
 QWV  Var_39    CAY   CAX  CAW  CAV  -179.96  30.0  1
 QWV  Var_40    CAZ   CAY  CAX  CAW   179.99  30.0  1
 QWV  Var_41    OCI   CCI  O6C  C6C    -1.97  30.0  3
 QWV  Var_42    CCK   CCJ  CCI  O6C   157.52  30.0  3
 QWV  Var_43    H35   C18  C17  C16   -60.12  30.0  3
 QWV  Var_44    H94   CAZ  CAY  CAX    59.14  30.0  3
 QWV  Var_45    H102  C6C  O6C  CCI    54.40  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
 QWV  chir_01  C2   C1   C3   N2   negativ
 QWV  chir_02  C3   O3   C2   C4   negativ
 QWV  chir_03  C1A  O1A  O6A  C2A  negativ
 QWV  chir_04  C2A  O2A  C1A  C3A  negativ
 QWV  chir_05  C3A  O3A  C2A  C4A  positiv
 QWV  chir_06  C4A  O4A  C3A  C5M  positiv
 QWV  chir_07  C5M  O6A  C4A  C6C  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
 QWV  plan-1  CCL   0.020
 QWV  plan-1  CCM   0.020
 QWV  plan-1  CCN   0.020
 QWV  plan-1  CCO   0.020
 QWV  plan-1  CCP   0.020
 QWV  plan-1  CCQ   0.020
 QWV  plan-1  CCK   0.020
 QWV  plan-1  H97   0.020
 QWV  plan-1  H98   0.020
 QWV  plan-1  H99   0.020
 QWV  plan-1  H100  0.020
 QWV  plan-1  H101  0.020
 QWV  plan-2  C2    0.020
 QWV  plan-2  N2    0.020
 QWV  plan-2  CAA   0.020
 QWV  plan-2  OAA   0.020
 QWV  plan-2  CAB   0.020
 QWV  plan-2  H4    0.020
 QWV  plan-3  CCI   0.020
 QWV  plan-3  O6C   0.020
 QWV  plan-3  OCI   0.020
 QWV  plan-3  CCJ   0.020

