# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 22:11:57 2022
#   Inital geometry file: a 173 line input string
#   Ligand name: methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-pyran-5-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CCNCCc3c[nH]c4ccccc34
#
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
 VAW  VAW  'methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-pyran-5-carboxylate'  ligand  74  38  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VAW
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
 VAW  CBD   C  CR56  0   0.024  -7.1781  -1.2167   0.2760
 VAW  CAM   C  CR16  0  -0.372  -7.0679  -0.8945   1.6340
 VAW  CAK   C  CR16  0  -0.270  -7.7615  -1.6489   2.5602
 VAW  CAJ   C  CR16  0  -0.285  -8.5683  -2.7267   2.1574
 VAW  CAL   C  CR16  0  -0.306  -8.6996  -3.0668   0.8246
 VAW  CBC   C  CR56  0   0.353  -7.9987  -2.3017  -0.1071
 VAW  NAU   N  NR15  0  -0.687  -7.9377  -2.3957  -1.4657
 VAW  CAN   C  CR15  0  -0.087  -7.1146  -1.4161  -1.9497
 VAW  CBB   C  CR5   0   0.008  -6.6208  -0.6619  -0.9230
 VAW  CAR   C  CH2   0  -0.551  -5.6533   0.4708  -1.0156
 VAW  CAP   C  CH2   0  -0.245  -4.2359   0.0516  -0.6334
 VAW  NAT   N  NH1   0  -0.604  -3.3186   1.1724  -0.6922
 VAW  CAQ   C  CH2   0  -0.255  -1.9474   0.7831  -0.4211
 VAW  CAS   C  CH2   0  -0.458  -1.0212   1.9884  -0.4889
 VAW  CBJ   C  CH1   0  -0.246   0.4539   1.6185  -0.2781
 VAW  CBH   C  CH1   0  -0.443   0.9634   0.7288  -1.4380
 VAW  CAH   C  C1    0  -0.139   0.5319   1.2123  -2.7936
 VAW  CAA   C  C2    0  -0.524  -0.0844   0.4466  -3.6850
 VAW  CBA   C  C     0  -0.132   1.3521   2.8278  -0.1611
 VAW  CAZ   C  C     0   0.546   1.0708   3.9536   0.7504
 VAW  OAC   O  O     0  -0.463   1.5125   5.0745   0.6312
 VAW  OAV   O  O2    0  -0.455   0.3015   3.5865   1.7685
 VAW  CAB   C  CH3   0  -0.423  -0.0538   4.5841   2.7240
 VAW  CAI   C  C1    0   0.049   2.5167   2.9119  -0.8205
 VAW  OAW   O  O2    0  -0.450   3.0478   1.9450  -1.5789
 VAW  CBK   C  CH1   0   0.289   2.4814   0.6551  -1.4024
 VAW  O1    O  O2    0  -0.500   2.8702   0.1435  -0.1683
 VAW  C1    C  CH1   0   0.285   4.1714  -0.3367  -0.0757
 VAW  O5    O  O2    0  -0.489   4.1373  -1.6997  -0.3858
 VAW  C5    C  CH1   0  -0.019   5.4166  -2.3027  -0.3741
 VAW  C6    C  CH2   0  -0.155   5.2532  -3.7383  -0.8251
 VAW  O6    O  OH1   0  -0.670   4.7786  -3.7448  -2.1501
 VAW  C4    C  CH1   0   0.032   6.0111  -2.2109   1.0330
 VAW  O4    O  OH1   0  -0.671   7.3066  -2.7545   0.9968
 VAW  C3    C  CH1   0  -0.007   6.0349  -0.7571   1.4960
 VAW  O3    O  OH1   0  -0.671   6.4904  -0.7472   2.8270
 VAW  C2    C  CH1   0  -0.034   4.6552  -0.1300   1.3552
 VAW  O2    O  OH1   0  -0.664   4.7621   1.2361   1.6677
 VAW  HAM   H  HCR6  0   0.239  -6.4524  -0.0631   1.9566
 VAW  HAK   H  HCR6  0   0.244  -7.6859  -1.4091   3.6131
 VAW  HAJ   H  HCR6  0   0.248  -9.0993  -3.3013   2.9055
 VAW  HAL   H  HCR6  0   0.257  -9.3226  -3.8975   0.5175
 VAW  HAU   H  HNR5  0   0.407  -8.4232  -3.0722  -2.0298
 VAW  HAN   H  HCR5  0   0.279  -6.9365  -1.3252  -3.0103
 VAW  HAR1  H  HCH2  0   0.238  -5.6464   0.8665  -2.0356
 VAW  HAR2  H  HCH2  0   0.232  -5.9678   1.2934  -0.3659
 VAW  HAP1  H  HCH2  0   0.218  -4.2355  -0.3406   0.3885
 VAW  HAP2  H  HCH2  0   0.189  -3.9268  -0.7850  -1.2810
 VAW  HAT   H  HNH1  0   0.336  -3.3563   1.5710  -1.6245
 VAW  HAQ1  H  HCH2  0   0.219  -1.9031   0.3548   0.5857
 VAW  HAQ2  H  HCH2  0   0.197  -1.6076  -0.0113  -1.1038
 VAW  HAS1  H  HCH2  0   0.228  -1.1389   2.4899  -1.4539
 VAW  HAS2  H  HCH2  0   0.250  -1.3443   2.7022   0.2677
 VAW  HBJ   H  HCH1  0   0.263   0.5208   1.0324   0.6457
 VAW  HBH   H  HCH1  0   0.286   0.5934  -0.2897  -1.3001
 VAW  HAH   H  H     0   0.261   0.7489   2.2461  -3.0480
 VAW  HBK   H  HCH1  0   0.269   2.8722   0.0584  -2.2314
 VAW  HAA1  H  H     0   0.244  -0.3690   0.8254  -4.6576
 VAW  HAA2  H  H     0   0.238  -0.3314  -0.5876  -3.4739
 VAW  HAI   H  H     0   0.288   3.1505   3.7892  -0.7754
 VAW  HAB1  H  HCH3  0   0.239   0.8253   4.9894   3.2244
 VAW  HAB2  H  HCH3  0   0.239  -0.6124   5.3984   2.2627
 VAW  HAB3  H  HCH3  0   0.251  -0.6847   4.0852   3.4536
 VAW  H1    H  HCH1  0   0.207   4.8460   0.1930  -0.7701
 VAW  H2    H  HCH1  0   0.229   3.9565  -0.6449   2.0317
 VAW  H5    H  HCH1  0   0.227   6.0870  -1.7797  -1.0761
 VAW  H6C1  H  HCH2  0   0.213   6.2214  -4.2418  -0.7388
 VAW  H6C2  H  HCH2  0   0.198   4.5613  -4.2479  -0.1402
 VAW  H4    H  HCH1  0   0.216   5.3609  -2.7794   1.7171
 VAW  H6    H  HOH1  0   0.457   4.7210  -4.6599  -2.4384
 VAW  HA    H  HOH1  0   0.456   7.6658  -2.7322   1.8896
 VAW  H3    H  HCH1  0   0.216   6.7300  -0.2060   0.8420
 VAW  HB    H  HOH1  0   0.457   6.6504   0.1643   3.0909
 VAW  HC    H  HOH1  0   0.453   3.8760   1.5946   1.7791

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
 VAW  CBD  CAM   aromatic  1.400  0.020  1.400
 VAW  CBD  CBC   aromatic  1.413  0.020  1.413
 VAW  CBD  CBB   aromatic  1.434  0.020  1.434
 VAW  CAM  CAK   aromatic  1.381  0.020  1.381
 VAW  CAK  CAJ   aromatic  1.405  0.020  1.405
 VAW  CAJ  CAL   aromatic  1.382  0.020  1.382
 VAW  CAL  CBC   aromatic  1.395  0.020  1.395
 VAW  CBC  NAU   aromatic  1.363  0.020  1.363
 VAW  NAU  CAN   aromatic  1.368  0.020  1.368
 VAW  CAN  CBB   aromatic  1.366  0.020  1.366
 VAW  CBB  CAR   single    1.493  0.020  1.493
 VAW  CAR  CAP   single    1.527  0.020  1.527
 VAW  CAP  NAT   single    1.450  0.020  1.450
 VAW  NAT  CAQ   single    1.451  0.020  1.451
 VAW  CAQ  CAS   single    1.522  0.020  1.522
 VAW  CAS  CBJ   single    1.535  0.020  1.535
 VAW  CBJ  CBH   single    1.548  0.020  1.548
 VAW  CBJ  CBA   single    1.511  0.020  1.511
 VAW  CBH  CAH   single    1.502  0.020  1.502
 VAW  CBH  CBK   single    1.520  0.020  1.520
 VAW  CAH  CAA   double    1.327  0.020  1.327
 VAW  CBA  CAZ   single    1.476  0.020  1.476
 VAW  CBA  CAI   double    1.341  0.020  1.341
 VAW  CAZ  OAC   double    1.211  0.020  1.211
 VAW  CAZ  OAV   single    1.328  0.020  1.328
 VAW  OAV  CAB   single    1.426  0.020  1.426
 VAW  CAI  OAW   single    1.339  0.020  1.339
 VAW  OAW  CBK   single    1.420  0.020  1.420
 VAW  CBK  O1    single    1.391  0.020  1.391
 VAW  O1   C1    single    1.390  0.020  1.390
 VAW  C1   O5    single    1.398  0.020  1.398
 VAW  C1   C2    single    1.525  0.020  1.525
 VAW  O5   C5    single    1.414  0.020  1.414
 VAW  C5   C6    single    1.514  0.020  1.514
 VAW  C5   C4    single    1.530  0.020  1.530
 VAW  C6   O6    single    1.407  0.020  1.407
 VAW  C4   O4    single    1.405  0.020  1.405
 VAW  C4   C3    single    1.526  0.020  1.526
 VAW  C3   O3    single    1.407  0.020  1.407
 VAW  C3   C2    single    1.522  0.020  1.522
 VAW  C2   O2    single    1.405  0.020  1.405
 VAW  CAM  HAM   single    0.930  0.020  1.080
 VAW  CAK  HAK   single    0.930  0.020  1.080
 VAW  CAJ  HAJ   single    0.930  0.020  1.080
 VAW  CAL  HAL   single    0.930  0.020  1.080
 VAW  NAU  HAU   single    0.860  0.020  1.020
 VAW  CAN  HAN   single    0.930  0.020  1.080
 VAW  CAR  HAR1  single    0.970  0.020  1.090
 VAW  CAR  HAR2  single    0.970  0.020  1.090
 VAW  CAP  HAP1  single    0.970  0.020  1.090
 VAW  CAP  HAP2  single    0.970  0.020  1.090
 VAW  NAT  HAT   single    0.890  0.020  1.040
 VAW  CAQ  HAQ1  single    0.970  0.020  1.090
 VAW  CAQ  HAQ2  single    0.970  0.020  1.090
 VAW  CAS  HAS1  single    0.970  0.020  1.090
 VAW  CAS  HAS2  single    0.970  0.020  1.090
 VAW  CBJ  HBJ   single    0.970  0.020  1.090
 VAW  CBH  HBH   single    0.970  0.020  1.090
 VAW  CAH  HAH   single    0.930  0.020  1.080
 VAW  CBK  HBK   single    0.970  0.020  1.090
 VAW  CAA  HAA1  single    0.930  0.020  1.080
 VAW  CAA  HAA2  single    0.930  0.020  1.080
 VAW  CAI  HAI   single    0.930  0.020  1.080
 VAW  CAB  HAB1  single    0.970  0.020  1.090
 VAW  CAB  HAB2  single    0.970  0.020  1.090
 VAW  CAB  HAB3  single    0.970  0.020  1.090
 VAW  C1   H1    single    0.970  0.020  1.090
 VAW  C2   H2    single    0.970  0.020  1.090
 VAW  C5   H5    single    0.970  0.020  1.090
 VAW  C6   H6C1  single    0.970  0.020  1.090
 VAW  C6   H6C2  single    0.970  0.020  1.090
 VAW  C4   H4    single    0.970  0.020  1.090
 VAW  O6   H6    single    0.850  0.020  0.980
 VAW  O4   HA    single    0.850  0.020  0.980
 VAW  C3   H3    single    0.970  0.020  1.090
 VAW  O3   HB    single    0.850  0.020  0.980
 VAW  O2   HC    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
 VAW  CBB   CBD  CBC   107.22  3.000
 VAW  CBB   CBD  CAM   133.75  3.000
 VAW  CBC   CBD  CAM   119.03  3.000
 VAW  HAM   CAM  CAK   120.31  3.000
 VAW  HAM   CAM  CBD   120.67  3.000
 VAW  CAK   CAM  CBD   119.03  3.000
 VAW  HAK   CAK  CAJ   119.26  3.000
 VAW  HAK   CAK  CAM   119.74  3.000
 VAW  CAJ   CAK  CAM   120.99  3.000
 VAW  HAJ   CAJ  CAL   119.30  3.000
 VAW  HAJ   CAJ  CAK   119.39  3.000
 VAW  CAL   CAJ  CAK   121.31  3.000
 VAW  HAL   CAL  CBC   121.37  3.000
 VAW  HAL   CAL  CAJ   121.13  3.000
 VAW  CBC   CAL  CAJ   117.50  3.000
 VAW  NAU   CBC  CAL   130.58  3.000
 VAW  NAU   CBC  CBD   107.29  3.000
 VAW  CAL   CBC  CBD   122.13  3.000
 VAW  HAU   NAU  CAN   125.00  3.000
 VAW  HAU   NAU  CBC   125.72  3.000
 VAW  CAN   NAU  CBC   109.28  3.000
 VAW  HAN   CAN  CBB   129.22  3.000
 VAW  HAN   CAN  NAU   120.48  3.000
 VAW  CBB   CAN  NAU   110.29  3.000
 VAW  CAR   CBB  CAN   127.34  3.000
 VAW  CAR   CBB  CBD   126.69  3.000
 VAW  CAN   CBB  CBD   105.93  3.000
 VAW  HAR2  CAR  HAR1  106.47  3.000
 VAW  HAR2  CAR  CAP   108.94  3.000
 VAW  HAR1  CAR  CAP   109.08  3.000
 VAW  HAR2  CAR  CBB   110.32  3.000
 VAW  HAR1  CAR  CBB   109.66  3.000
 VAW  CAP   CAR  CBB   112.20  3.000
 VAW  HAP2  CAP  HAP1  106.05  3.000
 VAW  HAP2  CAP  NAT   112.67  3.000
 VAW  HAP1  CAP  NAT   108.34  3.000
 VAW  HAP2  CAP  CAR   108.77  3.000
 VAW  HAP1  CAP  CAR   109.42  3.000
 VAW  NAT   CAP  CAR   111.41  3.000
 VAW  HAT   NAT  CAQ   108.19  3.000
 VAW  HAT   NAT  CAP   108.52  3.000
 VAW  CAQ   NAT  CAP   112.52  3.000
 VAW  HAQ2  CAQ  HAQ1  105.98  3.000
 VAW  HAQ2  CAQ  CAS   110.86  3.000
 VAW  HAQ1  CAQ  CAS   109.03  3.000
 VAW  HAQ2  CAQ  NAT   111.68  3.000
 VAW  HAQ1  CAQ  NAT   108.36  3.000
 VAW  CAS   CAQ  NAT   110.76  3.000
 VAW  HAS2  CAS  HAS1  106.28  3.000
 VAW  HAS2  CAS  CBJ   110.34  3.000
 VAW  HAS1  CAS  CBJ   109.57  3.000
 VAW  HAS2  CAS  CAQ   107.91  3.000
 VAW  HAS1  CAS  CAQ   109.69  3.000
 VAW  CBJ   CAS  CAQ   112.82  3.000
 VAW  HBJ   CBJ  CBA   109.05  3.000
 VAW  HBJ   CBJ  CBH   107.71  3.000
 VAW  CBA   CBJ  CBH   108.80  3.000
 VAW  HBJ   CBJ  CAS   107.65  3.000
 VAW  CBA   CBJ  CAS   112.89  3.000
 VAW  CBH   CBJ  CAS   110.60  3.000
 VAW  HBH   CBH  CBK   106.86  3.000
 VAW  HBH   CBH  CAH   108.47  3.000
 VAW  CBK   CBH  CAH   108.88  3.000
 VAW  HBH   CBH  CBJ   109.25  3.000
 VAW  CBK   CBH  CBJ   109.81  3.000
 VAW  CAH   CBH  CBJ   113.36  3.000
 VAW  HAH   CAH  CAA   118.98  3.000
 VAW  HAH   CAH  CBH   117.40  3.000
 VAW  CAA   CAH  CBH   123.62  3.000
 VAW  HAA2  CAA  HAA1  116.69  3.000
 VAW  HAA2  CAA  CAH   121.71  3.000
 VAW  HAA1  CAA  CAH   121.60  3.000
 VAW  CAI   CBA  CAZ   114.93  3.000
 VAW  CAI   CBA  CBJ   121.90  3.000
 VAW  CAZ   CBA  CBJ   123.03  3.000
 VAW  OAV   CAZ  OAC   122.87  3.000
 VAW  OAV   CAZ  CBA   111.91  3.000
 VAW  OAC   CAZ  CBA   125.17  3.000
 VAW  CAB   OAV  CAZ   117.68  3.000
 VAW  HAB3  CAB  HAB2  109.26  3.000
 VAW  HAB3  CAB  HAB1  109.33  3.000
 VAW  HAB2  CAB  HAB1  109.27  3.000
 VAW  HAB3  CAB  OAV   105.87  3.000
 VAW  HAB2  CAB  OAV   111.51  3.000
 VAW  HAB1  CAB  OAV   111.52  3.000
 VAW  HAI   CAI  OAW   112.11  3.000
 VAW  HAI   CAI  CBA   122.58  3.000
 VAW  OAW   CAI  CBA   125.30  3.000
 VAW  CBK   OAW  CAI   115.31  3.000
 VAW  HBK   CBK  O1    111.83  3.000
 VAW  HBK   CBK  OAW   105.01  3.000
 VAW  O1    CBK  OAW   109.45  3.000
 VAW  HBK   CBK  CBH   111.44  3.000
 VAW  O1    CBK  CBH   108.52  3.000
 VAW  OAW   CBK  CBH   110.57  3.000
 VAW  C1    O1   CBK   116.59  3.000
 VAW  H1    C1   C2    109.36  3.000
 VAW  H1    C1   O5    110.08  3.000
 VAW  C2    C1   O5    110.36  3.000
 VAW  H1    C1   O1    111.38  3.000
 VAW  C2    C1   O1    108.22  3.000
 VAW  O5    C1   O1    107.41  3.000
 VAW  C5    O5   C1    113.06  3.000
 VAW  H5    C5   C4    108.71  3.000
 VAW  H5    C5   C6    109.02  3.000
 VAW  C4    C5   C6    111.89  3.000
 VAW  H5    C5   O5    110.02  3.000
 VAW  C4    C5   O5    109.47  3.000
 VAW  C6    C5   O5    107.71  3.000
 VAW  H6C2  C6   H6C1  107.12  3.000
 VAW  H6C2  C6   O6    111.86  3.000
 VAW  H6C1  C6   O6    111.73  3.000
 VAW  H6C2  C6   C5    108.79  3.000
 VAW  H6C1  C6   C5    108.50  3.000
 VAW  O6    C6   C5    108.74  3.000
 VAW  H6    O6   C6    107.88  3.000
 VAW  H4    C4   C3    108.20  3.000
 VAW  H4    C4   O4    111.13  3.000
 VAW  C3    C4   O4    111.22  3.000
 VAW  H4    C4   C5    108.11  3.000
 VAW  C3    C4   C5    110.01  3.000
 VAW  O4    C4   C5    108.13  3.000
 VAW  HA    O4   C4    108.13  3.000
 VAW  H3    C3   C2    108.11  3.000
 VAW  H3    C3   O3    110.71  3.000
 VAW  C2    C3   O3    112.22  3.000
 VAW  H3    C3   C4    107.83  3.000
 VAW  C2    C3   C4    110.51  3.000
 VAW  O3    C3   C4    107.38  3.000
 VAW  HB    O3   C3    108.66  3.000
 VAW  H2    C2   O2    111.50  3.000
 VAW  H2    C2   C3    109.02  3.000
 VAW  O2    C2   C3    108.11  3.000
 VAW  H2    C2   C1    108.18  3.000
 VAW  O2    C2   C1    111.38  3.000
 VAW  C3    C2   C1    108.58  3.000
 VAW  HC    O2   C2    108.53  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
 VAW  CONST_01  CAJ   CAK  CAM  CBD     0.00   0.0  0
 VAW  CONST_02  CAJ   CAL  CBC  CBD     0.00   0.0  0
 VAW  CONST_03  CAN   NAU  CBC  CBD     0.00   0.0  0
 VAW  CONST_04  NAU   CAN  CBB  CBD     0.00   0.0  0
 VAW  CONST_05  CAL   CBC  CBD  CAM     0.00   0.0  0
 VAW  CONST_06  NAU   CBC  CBD  CAM   180.00   0.0  0
 VAW  CONST_07  CAN   CBB  CBD  CAM   180.00   0.0  0
 VAW  CONST_08  CAL   CAJ  CAK  CAM     0.00   0.0  0
 VAW  CONST_09  CBC   CBD  CAM  CAK     0.00   0.0  0
 VAW  CONST_10  CBB   CBD  CAM  CAK   180.00   0.0  0
 VAW  CONST_11  CBC   CAL  CAJ  CAK     0.00   0.0  0
 VAW  CONST_12  NAU   CBC  CAL  CAJ   180.00   0.0  0
 VAW  CONST_13  CBB   CBD  CBC  CAL   180.00   0.0  0
 VAW  CONST_14  CAN   NAU  CBC  CAL   180.00   0.0  0
 VAW  CONST_15  CAN   CBB  CBD  CBC     0.00   0.0  0
 VAW  CONST_16  CBB   CAN  NAU  CBC     0.00   0.0  0
 VAW  CONST_17  CBB   CBD  CBC  NAU     0.00   0.0  0
 VAW  CONST_18  CAR   CBB  CBD  CAM     0.00   0.0  0
 VAW  CONST_19  CAR   CBB  CBD  CBC   180.00   0.0  0
 VAW  CONST_20  CAR   CBB  CAN  NAU   180.00   0.0  0
 VAW  CONST_21  HAK   CAK  CAM  CBD   180.00   0.0  0
 VAW  CONST_22  HAL   CAL  CBC  CBD   180.00   0.0  0
 VAW  CONST_23  HAU   NAU  CBC  CBD   180.00   0.0  0
 VAW  CONST_24  HAN   CAN  CBB  CBD   180.00   0.0  0
 VAW  CONST_25  HAJ   CAJ  CAK  CAM   180.00   0.0  0
 VAW  CONST_26  HAM   CAM  CAK  CAJ   180.00   0.0  0
 VAW  Var_01    OAW   CAI  CBA  CBJ    -3.73  30.0  1
 VAW  Var_02    CAP   CAR  CBB  CBD    75.93  30.0  2
 VAW  Var_03    OAC   CAZ  CBA  CBJ  -158.20  30.0  2
 VAW  Var_04    NAT   CAP  CAR  CBB  -178.36  30.0  3
 VAW  Var_05    CBJ   CAS  CAQ  NAT  -177.14  30.0  3
 VAW  Var_06    HAA1  CAA  CAH  CBH  -179.17   0.0  2
 VAW  Var_07    CAQ   NAT  CAP  CAR  -176.11  30.0  3
 VAW  Var_08    CAS   CAQ  NAT  CAP  -179.82  30.0  3
 VAW  Var_09    HAB1  CAB  OAV  CAZ   -61.86  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
 VAW  chir_01  CBJ  CAS  CBH  CBA  negativ
 VAW  chir_02  CBH  CBJ  CAH  CBK  negativ
 VAW  chir_03  CBK  O1   OAW  CBH  positiv
 VAW  chir_04  C1   O1   O5   C2   positiv
 VAW  chir_05  C5   O5   C6   C4   positiv
 VAW  chir_06  C4   O4   C5   C3   positiv
 VAW  chir_07  C3   O3   C2   C4   positiv
 VAW  chir_08  C2   O2   C1   C3   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
 VAW  plan-1  CBH   0.020
 VAW  plan-1  CAH   0.020
 VAW  plan-1  CAA   0.020
 VAW  plan-1  HAH   0.020
 VAW  plan-1  HAA1  0.020
 VAW  plan-1  HAA2  0.020
 VAW  plan-2  CBA   0.020
 VAW  plan-2  CAZ   0.020
 VAW  plan-2  OAC   0.020
 VAW  plan-2  OAV   0.020
 VAW  plan-3  CBD   0.020
 VAW  plan-3  CAM   0.020
 VAW  plan-3  CAK   0.020
 VAW  plan-3  CAJ   0.020
 VAW  plan-3  CAL   0.020
 VAW  plan-3  CBC   0.020
 VAW  plan-3  NAU   0.020
 VAW  plan-3  CAN   0.020
 VAW  plan-3  CBB   0.020
 VAW  plan-3  CAR   0.020
 VAW  plan-3  HAM   0.020
 VAW  plan-3  HAK   0.020
 VAW  plan-3  HAJ   0.020
 VAW  plan-3  HAL   0.020
 VAW  plan-3  HAU   0.020
 VAW  plan-3  HAN   0.020

