# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 08:24:01 2020
#   Inital geometry file: a 321 line input string
#   Ligand name: 2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}dodecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC(CCCCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
#
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
 AV0  AV0  '2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}dodecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside'  ligand  157  69  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AV0
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
 AV0  C1   C  CH1   0   0.307   -2.9778   -1.5717   0.1589
 AV0  O1   O  O2    0  -0.498   -1.9910   -0.9319   0.8707
 AV0  C2   C  CH1   0  -0.034   -3.6239   -2.6066   1.0758
 AV0  O2   O  OH1   0  -0.667   -2.7203   -3.6296   1.4111
 AV0  C3   C  CH1   0   0.014   -4.8006   -3.2449   0.3569
 AV0  O3   O  OH1   0  -0.671   -5.5118   -4.1196   1.2022
 AV0  C4   C  CH1   0   0.017   -5.7630   -2.1702  -0.1363
 AV0  O4   O  O2    0  -0.518   -6.7756   -2.8151  -0.8718
 AV0  C5   C  CH1   0  -0.012   -4.9915   -1.1621  -1.0021
 AV0  O5   O  O2    0  -0.493   -3.9299   -0.6216  -0.2417
 AV0  C6   C  CH2   0  -0.184   -5.8510   -0.0050  -1.4629
 AV0  O6   O  OH1   0  -0.669   -5.0649    0.8378  -2.2733
 AV0  CAA  C  CH3   0  -0.661   -3.0960   12.2509   2.5190
 AV0  CAB  C  CH3   0  -0.662    1.5883  -12.5991   2.5279
 AV0  OAN  O  OH1   0  -0.671    6.0959    3.8794   1.4393
 AV0  OAP  O  OH1   0  -0.665    3.3164    3.3937   1.8226
 AV0  OAQ  O  OH1   0  -0.673   -9.4689   -4.4873  -3.9823
 AV0  OAR  O  OH1   0  -0.673    9.4789    4.8492  -4.1285
 AV0  OAS  O  OH1   0  -0.676   -9.6519   -5.8541  -1.4919
 AV0  OAT  O  OH1   0  -0.677    9.9114    6.0052  -1.5604
 AV0  OAV  O  OH1   0  -0.692    8.7787    4.5610   0.6687
 AV0  CAW  C  CH2   0  -0.418   -2.8859   10.8945   3.1781
 AV0  CAX  C  CH2   0  -0.419    1.4223  -11.2541   3.2219
 AV0  CAY  C  CH2   0  -0.406   -2.3895    9.8309   2.2060
 AV0  CAZ  C  CH2   0  -0.406    1.4215  -10.0832   2.2464
 AV0  CBA  C  CH2   0  -0.411   -2.1796    8.4705   2.8591
 AV0  CBB  C  CH2   0  -0.411    1.2705   -8.7282   2.9262
 AV0  CBC  C  CH2   0  -0.411   -1.6908    7.4020   1.8889
 AV0  CBD  C  CH2   0  -0.411    1.2595   -7.5636   1.9437
 AV0  CBE  C  CH2   0  -0.412   -1.4871    6.0430   2.5471
 AV0  CBF  C  CH2   0  -0.412    1.1124   -6.2051   2.6175
 AV0  CBG  C  CH2   0  -0.411   -1.0075    4.9682   1.5796
 AV0  CBH  C  CH2   0  -0.411    1.0789   -5.0475   1.6278
 AV0  CBK  C  CH2   0  -0.445   -0.3513    2.5300   1.2686
 AV0  CBL  C  CH2   0  -0.445    0.8311   -2.5400   1.2939
 AV0  CBM  C  CH2   0  -0.161   -9.4933   -1.5667  -3.8226
 AV0  CBN  C  CH2   0  -0.160    9.5583    1.9254  -4.2136
 AV0  CBP  C  CH2   0  -0.185    6.1347    0.1597  -1.7589
 AV0  CBS  C  CH2   0  -0.151   -0.9376   -0.3644   0.1176
 AV0  OBV  O  O2    0  -0.500    2.4619    0.8294   0.9397
 AV0  OBX  O  O2    0  -0.494    4.3250    0.6337  -0.3214
 AV0  OBY  O  O2    0  -0.495   -8.7375   -1.8480  -1.6082
 AV0  OBZ  O  O2    0  -0.495    9.0131    2.0114  -1.9220
 AV0  OCB  O  O2    0  -0.518    7.1241    2.8912  -0.9244
 AV0  CCC  C  CH1   0  -0.012   -8.7934   -2.5075  -2.8650
 AV0  CCD  C  CH1   0  -0.012    8.9418    2.7716  -3.1200
 AV0  CCF  C  CH1   0  -0.011    5.3298    1.2562  -1.0956
 AV0  CCH  C  CH1   0   0.014    5.2910    3.1416   0.5487
 AV0  CCJ  C  CH1   0   0.306    3.4288    1.5382   0.2681
 AV0  CCL  C  CH1   0  -0.031    4.1655    2.4181   1.2723
 AV0  CCM  C  CT    0  -0.176    0.2185   -0.0112   1.0570
 AV0  CCN  C  CH1   0   0.031   -9.5264   -3.8432  -2.7329
 AV0  CCO  C  CH1   0   0.031    9.6709    4.1050  -2.9498
 AV0  CCQ  C  CH1   0   0.018    6.1861    2.1469  -0.1830
 AV0  CCR  C  CH1   0   0.219   -8.1202   -2.5497  -0.5771
 AV0  CCS  C  CH1   0   0.216    8.4914    2.6175  -0.7829
 AV0  CCT  C  CH1   0  -0.010   -8.8840   -4.6810  -1.6333
 AV0  CCU  C  CH1   0  -0.010    9.1375    4.8388  -1.7247
 AV0  CCV  C  CH1   0  -0.011   -8.8399   -3.8774  -0.3359
 AV0  CCW  C  CH1   0  -0.008    9.2241    3.9291  -0.5014
 AV0  H1   H  HCH1  0   0.187   -2.5607   -2.0831  -0.7295
 AV0  H2   H  HCH1  0   0.229   -3.9944   -2.0869   1.9725
 AV0  H3   H  HOH1  0   0.459   -2.0491   -3.2604   1.9932
 AV0  H4   H  HCH1  0   0.231   -4.4190   -3.7831  -0.5249
 AV0  H5   H  HOH1  0   0.467   -4.9572   -4.8823   1.3983
 AV0  H6   H  HCH1  0   0.242   -6.1873   -1.6399   0.7293
 AV0  H7   H  HCH1  0   0.227   -4.5998   -1.6927  -1.8858
 AV0  H8   H  HCH2  0   0.235   -6.7131   -0.3925  -2.0108
 AV0  H9   H  HCH2  0   0.193   -6.2380    0.5227  -0.5788
 AV0  H10  H  HOH1  0   0.455   -5.6511    1.4696  -2.6985
 AV0  H11  H  HCH3  0   0.225   -3.4635   12.9898   3.2323
 AV0  H12  H  HCH3  0   0.215   -2.1655   12.6343   2.0963
 AV0  H13  H  HCH3  0   0.215   -3.8225   12.1849   1.7071
 AV0  H14  H  HCH3  0   0.215    0.7858  -12.7732   1.8082
 AV0  H15  H  HCH3  0   0.215    2.5328  -12.6449   1.9820
 AV0  H16  H  HCH3  0   0.225    1.5781  -13.4249   3.2401
 AV0  H17  H  HOH1  0   0.456   -9.1440    0.1687  -4.6047
 AV0  H18  H  HOH1  0   0.456    9.1613    0.2530  -5.1013
 AV0  H19  H  HOH1  0   0.455    5.8208   -1.1836  -3.1130
 AV0  H21  H  HOH1  0   0.457    2.6859    2.9556   2.4031
 AV0  H22  H  HOH1  0   0.455   -9.9500   -5.3184  -3.9148
 AV0  H23  H  HOH1  0   0.455    9.9466    5.6854  -4.0352
 AV0  H24  H  HOH1  0   0.453   -9.2141   -6.4246  -0.8522
 AV0  H25  H  HOH1  0   0.454    9.5213    6.5260  -0.8512
 AV0  H27  H  HOH1  0   0.450    7.8160    4.4615   0.7558
 AV0  H28  H  HCH2  0   0.210   -2.1719   10.9929   4.0017
 AV0  H29  H  HCH2  0   0.209   -3.8249   10.5597   3.6301
 AV0  H30  H  HCH2  0   0.210    0.4898  -11.2476   3.7951
 AV0  H31  H  HCH2  0   0.210    2.2268  -11.1164   3.9508
 AV0  H32  H  HCH2  0   0.205   -3.1053    9.7324   1.3822
 AV0  H33  H  HCH2  0   0.205   -1.4498   10.1654   1.7524
 AV0  H34  H  HCH2  0   0.205    2.3507  -10.0964   1.6650
 AV0  H35  H  HCH2  0   0.205    0.6108  -10.2179   1.5216
 AV0  H36  H  HCH2  0   0.206   -1.4614    8.5693   3.6806
 AV0  H37  H  HCH2  0   0.205   -3.1191    8.1404   3.3162
 AV0  H38  H  HCH2  0   0.206    0.3450   -8.7162   3.5131
 AV0  H39  H  HCH2  0   0.206    2.0861   -8.5899   3.6447
 AV0  H40  H  HCH2  0   0.206   -2.4085    7.3034   1.0670
 AV0  H41  H  HCH2  0   0.206   -0.7499    7.7291   1.4326
 AV0  H42  H  HCH2  0   0.206    2.1829   -7.5780   1.3536
 AV0  H43  H  HCH2  0   0.206    0.4417   -7.7025   1.2278
 AV0  H44  H  HCH2  0   0.207   -0.7665    6.1409   3.3666
 AV0  H45  H  HCH2  0   0.206   -2.4275    5.7201   3.0075
 AV0  H46  H  HCH2  0   0.206    0.1949   -6.1940   3.2170
 AV0  H47  H  HCH2  0   0.207    1.9370   -6.0586   3.3238
 AV0  H48  H  HCH2  0   0.207   -1.7267    4.8726   0.7587
 AV0  H49  H  HCH2  0   0.206   -0.0643    5.2863   1.1217
 AV0  H50  H  HCH2  0   0.209    1.9927   -5.0566   1.0232
 AV0  H51  H  HCH2  0   0.206    0.2503   -5.1970   0.9263
 AV0  H52  H  HCH2  0   0.206   -0.0861    3.7023   3.0548
 AV0  H53  H  HCH2  0   0.209   -1.7534    3.2958   2.7089
 AV0  H54  H  HCH2  0   0.199    0.0299   -3.6936   2.9276
 AV0  H55  H  HCH2  0   0.218    1.7645   -3.5155   2.9781
 AV0  H56  H  HCH2  0   0.218   -1.0821    2.4492   0.4578
 AV0  H57  H  HCH2  0   0.212    0.5849    2.8555   0.8047
 AV0  H58  H  HCH2  0   0.222    1.7554   -2.5008   0.7091
 AV0  H59  H  HCH2  0   0.211    0.0361   -2.7707   0.5784
 AV0  H60  H  HCH2  0   0.196  -10.4876   -1.3264  -3.4213
 AV0  H61  H  HCH2  0   0.211   -9.6476   -2.0899  -4.7720
 AV0  H62  H  HCH2  0   0.197   10.5855    1.6649  -3.9229
 AV0  H63  H  HCH2  0   0.210    9.6252    2.5301  -5.1242
 AV0  H64  H  HCH2  0   0.193    6.5861   -0.4705  -0.9785
 AV0  H65  H  HCH2  0   0.236    6.9543    0.6077  -2.3252
 AV0  H70  H  HCH2  0   0.222   -0.6058   -1.0754  -0.6507
 AV0  H71  H  HCH2  0   0.234   -1.2816    0.5310  -0.4123
 AV0  H74  H  HCH1  0   0.228   -7.7785   -2.6984  -3.2417
 AV0  H75  H  HCH1  0   0.228    7.8938    2.9748  -3.3810
 AV0  H76  H  HCH1  0   0.227    4.8744    1.8901  -1.8739
 AV0  H77  H  HCH1  0   0.230    4.8393    3.8058  -0.2046
 AV0  H78  H  HCH1  0   0.188    2.9752    2.1788  -0.5125
 AV0  H79  H  HCH1  0   0.229    4.5964    1.7718   2.0515
 AV0  H80  H  HCH1  0   0.211  -10.5702   -3.6406  -2.4414
 AV0  H81  H  HCH1  0   0.210   10.7413    3.8991  -2.7850
 AV0  H82  H  HCH1  0   0.242    6.6925    1.5089   0.5561
 AV0  H83  H  HCH1  0   0.254   -8.1971   -1.9110   0.3104
 AV0  H84  H  HCH1  0   0.255    8.6555    1.9086   0.0375
 AV0  H85  H  HCH1  0   0.211   -7.8559   -4.9263  -1.9407
 AV0  H86  H  HCH1  0   0.212    8.0837    5.0983  -1.9089
 AV0  H87  H  HCH1  0   0.236   -9.8703   -3.6360  -0.0498
 AV0  H88  H  HCH1  0   0.235   10.2788    3.6772  -0.3391
 AV0  OAU  O  OH1   0  -0.692   -8.2897   -4.6061   0.7282
 AV0  OAI  O  OH1   0  -0.663   -8.6986   -0.4160  -3.9854
 AV0  CBQ  C  CH2   0  -0.402   -0.1613    1.1820   1.9566
 AV0  CBR  C  CH2   0  -0.402    0.5672   -1.2000   1.9740
 AV0  CBT  C  CH2   0  -0.148    1.3978    0.3353   0.1499
 AV0  H20  H  HOH1  0   0.467    5.5752    4.6042   1.8021
 AV0  OAL  O  OH1   0  -0.670    5.2779   -0.5815  -2.5967
 AV0  CBI  C  CH2   0  -0.408   -0.8140    3.6094   2.2407
 AV0  CBJ  C  CH2   0  -0.419    0.9260   -3.6868   2.2945
 AV0  H26  H  HOH1  0   0.451   -7.3195   -4.5543   0.6994
 AV0  OAJ  O  OH1   0  -0.663    8.7605    0.7816  -4.4058
 AV0  H66  H  HCH2  0   0.223    0.6028    1.2892   2.7327
 AV0  H67  H  HCH2  0   0.226   -1.0818    0.9218   2.4879
 AV0  H68  H  HCH2  0   0.221   -0.2468   -1.3261   2.6946
 AV0  H69  H  HCH2  0   0.229    1.4404   -0.9277   2.5735
 AV0  H72  H  HCH2  0   0.223    1.1035    1.0908  -0.5914
 AV0  H73  H  HCH2  0   0.235    1.7156   -0.5516  -0.4101

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
 AV0  CAB  CAX  single  1.523  0.020  1.523
 AV0  CAX  CAZ  single  1.524  0.020  1.524
 AV0  CAA  CAW  single  1.523  0.020  1.523
 AV0  CAZ  CBB  single  1.524  0.020  1.524
 AV0  CAW  CAY  single  1.524  0.020  1.524
 AV0  CBB  CBD  single  1.524  0.020  1.524
 AV0  CAY  CBA  single  1.524  0.020  1.524
 AV0  CBD  CBF  single  1.523  0.020  1.523
 AV0  CBA  CBC  single  1.524  0.020  1.524
 AV0  CBC  CBE  single  1.524  0.020  1.524
 AV0  CBF  CBH  single  1.523  0.020  1.523
 AV0  CBE  CBG  single  1.524  0.020  1.524
 AV0  CBH  CBJ  single  1.523  0.020  1.523
 AV0  OAJ  CBN  single  1.408  0.020  1.408
 AV0  OAR  CCO  single  1.407  0.020  1.407
 AV0  CBG  CBI  single  1.523  0.020  1.523
 AV0  CBJ  CBL  single  1.525  0.020  1.525
 AV0  CBL  CBR  single  1.526  0.020  1.526
 AV0  CBP  OAL  single  1.409  0.020  1.409
 AV0  CBP  CCF  single  1.513  0.020  1.513
 AV0  CBN  CCD  single  1.514  0.020  1.514
 AV0  CCO  CCD  single  1.529  0.020  1.529
 AV0  CCO  CCU  single  1.524  0.020  1.524
 AV0  CBI  CBK  single  1.525  0.020  1.525
 AV0  OAT  CCU  single  1.409  0.020  1.409
 AV0  CCD  OBZ  single  1.421  0.020  1.421
 AV0  CCU  CCW  single  1.527  0.020  1.527
 AV0  CBQ  CBK  single  1.525  0.020  1.525
 AV0  CBQ  CCM  single  1.542  0.020  1.542
 AV0  CCF  OBX  single  1.413  0.020  1.413
 AV0  CCF  CCQ  single  1.536  0.020  1.536
 AV0  CBR  CCM  single  1.541  0.020  1.541
 AV0  CBT  CCM  single  1.528  0.020  1.528
 AV0  CBT  OBV  single  1.414  0.020  1.414
 AV0  OBX  CCJ  single  1.403  0.020  1.403
 AV0  CCM  CBS  single  1.531  0.020  1.531
 AV0  OBZ  CCS  single  1.392  0.020  1.392
 AV0  OCB  CCQ  single  1.408  0.020  1.408
 AV0  OCB  CCS  single  1.402  0.020  1.402
 AV0  CCW  CCS  single  1.529  0.020  1.529
 AV0  CCW  OAV  single  1.402  0.020  1.402
 AV0  CCQ  CCH  single  1.525  0.020  1.525
 AV0  CCJ  OBV  single  1.374  0.020  1.374
 AV0  CCJ  CCL  single  1.525  0.020  1.525
 AV0  CBS  O1   single  1.414  0.020  1.414
 AV0  O1   C1   single  1.375  0.020  1.375
 AV0  CCH  CCL  single  1.521  0.020  1.521
 AV0  CCH  OAN  single  1.409  0.020  1.409
 AV0  CCL  OAP  single  1.406  0.020  1.406
 AV0  O2   C2   single  1.406  0.020  1.406
 AV0  C1   C2   single  1.526  0.020  1.526
 AV0  C1   O5   single  1.403  0.020  1.403
 AV0  C2   C3   single  1.519  0.020  1.519
 AV0  O5   C5   single  1.413  0.020  1.413
 AV0  C3   O3   single  1.409  0.020  1.409
 AV0  C3   C4   single  1.525  0.020  1.525
 AV0  C5   C4   single  1.537  0.020  1.537
 AV0  C5   C6   single  1.513  0.020  1.513
 AV0  C4   O4   single  1.408  0.020  1.408
 AV0  C6   O6   single  1.409  0.020  1.409
 AV0  O4   CCR  single  1.402  0.020  1.402
 AV0  CCR  OBY  single  1.392  0.020  1.392
 AV0  CCR  CCV  single  1.529  0.020  1.529
 AV0  OBY  CCC  single  1.420  0.020  1.420
 AV0  OAU  CCV  single  1.402  0.020  1.402
 AV0  CCV  CCT  single  1.527  0.020  1.527
 AV0  CCC  CBM  single  1.514  0.020  1.514
 AV0  CCC  CCN  single  1.529  0.020  1.529
 AV0  CBM  OAI  single  1.408  0.020  1.408
 AV0  CCT  CCN  single  1.524  0.020  1.524
 AV0  CCT  OAS  single  1.409  0.020  1.409
 AV0  CCN  OAQ  single  1.407  0.020  1.407
 AV0  C1   H1   single  0.970  0.020  1.090
 AV0  C2   H2   single  0.970  0.020  1.090
 AV0  O2   H3   single  0.850  0.020  0.980
 AV0  C3   H4   single  0.970  0.020  1.090
 AV0  O3   H5   single  0.850  0.020  0.980
 AV0  C4   H6   single  0.970  0.020  1.090
 AV0  C5   H7   single  0.970  0.020  1.090
 AV0  C6   H8   single  0.970  0.020  1.090
 AV0  C6   H9   single  0.970  0.020  1.090
 AV0  O6   H10  single  0.850  0.020  0.980
 AV0  CAA  H11  single  0.970  0.020  1.090
 AV0  CAA  H12  single  0.970  0.020  1.090
 AV0  CAA  H13  single  0.970  0.020  1.090
 AV0  CAB  H14  single  0.970  0.020  1.090
 AV0  CAB  H15  single  0.970  0.020  1.090
 AV0  CAB  H16  single  0.970  0.020  1.090
 AV0  OAI  H17  single  0.850  0.020  0.980
 AV0  OAJ  H18  single  0.850  0.020  0.980
 AV0  OAL  H19  single  0.850  0.020  0.980
 AV0  OAN  H20  single  0.850  0.020  0.980
 AV0  OAP  H21  single  0.850  0.020  0.980
 AV0  OAQ  H22  single  0.850  0.020  0.980
 AV0  OAR  H23  single  0.850  0.020  0.980
 AV0  OAS  H24  single  0.850  0.020  0.980
 AV0  OAT  H25  single  0.850  0.020  0.980
 AV0  OAU  H26  single  0.850  0.020  0.980
 AV0  OAV  H27  single  0.850  0.020  0.980
 AV0  CAW  H28  single  0.970  0.020  1.090
 AV0  CAW  H29  single  0.970  0.020  1.090
 AV0  CAX  H30  single  0.970  0.020  1.090
 AV0  CAX  H31  single  0.970  0.020  1.090
 AV0  CAY  H32  single  0.970  0.020  1.090
 AV0  CAY  H33  single  0.970  0.020  1.090
 AV0  CAZ  H34  single  0.970  0.020  1.090
 AV0  CAZ  H35  single  0.970  0.020  1.090
 AV0  CBA  H36  single  0.970  0.020  1.090
 AV0  CBA  H37  single  0.970  0.020  1.090
 AV0  CBB  H38  single  0.970  0.020  1.090
 AV0  CBB  H39  single  0.970  0.020  1.090
 AV0  CBC  H40  single  0.970  0.020  1.090
 AV0  CBC  H41  single  0.970  0.020  1.090
 AV0  CBD  H42  single  0.970  0.020  1.090
 AV0  CBD  H43  single  0.970  0.020  1.090
 AV0  CBE  H44  single  0.970  0.020  1.090
 AV0  CBE  H45  single  0.970  0.020  1.090
 AV0  CBF  H46  single  0.970  0.020  1.090
 AV0  CBF  H47  single  0.970  0.020  1.090
 AV0  CBG  H48  single  0.970  0.020  1.090
 AV0  CBG  H49  single  0.970  0.020  1.090
 AV0  CBH  H50  single  0.970  0.020  1.090
 AV0  CBH  H51  single  0.970  0.020  1.090
 AV0  CBI  H52  single  0.970  0.020  1.090
 AV0  CBI  H53  single  0.970  0.020  1.090
 AV0  CBJ  H54  single  0.970  0.020  1.090
 AV0  CBJ  H55  single  0.970  0.020  1.090
 AV0  CBK  H56  single  0.970  0.020  1.090
 AV0  CBK  H57  single  0.970  0.020  1.090
 AV0  CBL  H58  single  0.970  0.020  1.090
 AV0  CBL  H59  single  0.970  0.020  1.090
 AV0  CBM  H60  single  0.970  0.020  1.090
 AV0  CBM  H61  single  0.970  0.020  1.090
 AV0  CBN  H62  single  0.970  0.020  1.090
 AV0  CBN  H63  single  0.970  0.020  1.090
 AV0  CBP  H64  single  0.970  0.020  1.090
 AV0  CBP  H65  single  0.970  0.020  1.090
 AV0  CBQ  H66  single  0.970  0.020  1.090
 AV0  CBQ  H67  single  0.970  0.020  1.090
 AV0  CBR  H68  single  0.970  0.020  1.090
 AV0  CBR  H69  single  0.970  0.020  1.090
 AV0  CBS  H70  single  0.970  0.020  1.090
 AV0  CBS  H71  single  0.970  0.020  1.090
 AV0  CBT  H72  single  0.970  0.020  1.090
 AV0  CBT  H73  single  0.970  0.020  1.090
 AV0  CCC  H74  single  0.970  0.020  1.090
 AV0  CCD  H75  single  0.970  0.020  1.090
 AV0  CCF  H76  single  0.970  0.020  1.090
 AV0  CCH  H77  single  0.970  0.020  1.090
 AV0  CCJ  H78  single  0.970  0.020  1.090
 AV0  CCL  H79  single  0.970  0.020  1.090
 AV0  CCN  H80  single  0.970  0.020  1.090
 AV0  CCO  H81  single  0.970  0.020  1.090
 AV0  CCQ  H82  single  0.970  0.020  1.090
 AV0  CCR  H83  single  0.970  0.020  1.090
 AV0  CCS  H84  single  0.970  0.020  1.090
 AV0  CCT  H85  single  0.970  0.020  1.090
 AV0  CCU  H86  single  0.970  0.020  1.090
 AV0  CCV  H87  single  0.970  0.020  1.090
 AV0  CCW  H88  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
 AV0  H1   C1   O5   109.84  3.000
 AV0  H1   C1   C2   109.18  3.000
 AV0  O5   C1   C2   110.08  3.000
 AV0  H1   C1   O1   111.11  3.000
 AV0  O5   C1   O1   108.64  3.000
 AV0  C2   C1   O1   107.96  3.000
 AV0  CBS  O1   C1   116.48  3.000
 AV0  H2   C2   C3   108.85  3.000
 AV0  H2   C2   O2   111.46  3.000
 AV0  C3   C2   O2   107.75  3.000
 AV0  H2   C2   C1   108.17  3.000
 AV0  C3   C2   C1   109.17  3.000
 AV0  O2   C2   C1   111.39  3.000
 AV0  H3   O2   C2   108.27  3.000
 AV0  H4   C3   C4   107.71  3.000
 AV0  H4   C3   O3   110.60  3.000
 AV0  C4   C3   O3   108.24  3.000
 AV0  H4   C3   C2   108.41  3.000
 AV0  C4   C3   C2   110.23  3.000
 AV0  O3   C3   C2   111.58  3.000
 AV0  H5   O3   C3   108.85  3.000
 AV0  H6   C4   C5   108.71  3.000
 AV0  H6   C4   O4   110.76  3.000
 AV0  C5   C4   O4   111.54  3.000
 AV0  H6   C4   C3   109.19  3.000
 AV0  O4   C4   C3   107.46  3.000
 AV0  C5   C4   C3   109.13  3.000
 AV0  CCR  O4   C4   119.55  3.000
 AV0  H7   C5   C6   109.00  3.000
 AV0  H7   C5   O5   110.39  3.000
 AV0  C6   C5   O5   107.34  3.000
 AV0  H7   C5   C4   108.32  3.000
 AV0  C6   C5   C4   112.83  3.000
 AV0  O5   C5   C4   108.96  3.000
 AV0  C5   O5   C1   113.84  3.000
 AV0  H9   C6   H8   107.20  3.000
 AV0  H9   C6   O6   111.82  3.000
 AV0  H8   C6   O6   111.35  3.000
 AV0  H9   C6   C5   108.78  3.000
 AV0  H8   C6   C5   109.25  3.000
 AV0  O6   C6   C5   108.40  3.000
 AV0  H10  O6   C6   107.91  3.000
 AV0  H13  CAA  H12  107.49  3.000
 AV0  H13  CAA  H11  107.64  3.000
 AV0  H12  CAA  H11  107.61  3.000
 AV0  H13  CAA  CAW  111.10  3.000
 AV0  H12  CAA  CAW  111.28  3.000
 AV0  H11  CAA  CAW  111.53  3.000
 AV0  H16  CAB  H15  107.63  3.000
 AV0  H16  CAB  H14  107.62  3.000
 AV0  H15  CAB  H14  107.43  3.000
 AV0  H16  CAB  CAX  111.73  3.000
 AV0  H15  CAB  CAX  111.06  3.000
 AV0  H14  CAB  CAX  111.17  3.000
 AV0  H20  OAN  CCH  108.86  3.000
 AV0  H21  OAP  CCL  108.42  3.000
 AV0  H22  OAQ  CCN  108.21  3.000
 AV0  H23  OAR  CCO  108.17  3.000
 AV0  H24  OAS  CCT  108.19  3.000
 AV0  H25  OAT  CCU  108.13  3.000
 AV0  H27  OAV  CCW  110.08  3.000
 AV0  H29  CAW  H28  106.05  3.000
 AV0  H29  CAW  CAY  109.23  3.000
 AV0  H28  CAW  CAY  109.29  3.000
 AV0  H29  CAW  CAA  109.44  3.000
 AV0  H28  CAW  CAA  109.61  3.000
 AV0  CAY  CAW  CAA  112.99  3.000
 AV0  H31  CAX  H30  106.06  3.000
 AV0  H31  CAX  CAZ  109.27  3.000
 AV0  H30  CAX  CAZ  109.29  3.000
 AV0  H31  CAX  CAB  109.55  3.000
 AV0  H30  CAX  CAB  109.68  3.000
 AV0  CAZ  CAX  CAB  112.77  3.000
 AV0  H33  CAY  H32  106.05  3.000
 AV0  H33  CAY  CBA  109.38  3.000
 AV0  H32  CAY  CBA  109.39  3.000
 AV0  H33  CAY  CAW  109.29  3.000
 AV0  H32  CAY  CAW  109.24  3.000
 AV0  CBA  CAY  CAW  113.24  3.000
 AV0  H35  CAZ  H34  105.96  3.000
 AV0  H35  CAZ  CBB  109.33  3.000
 AV0  H34  CAZ  CBB  109.35  3.000
 AV0  H35  CAZ  CAX  109.23  3.000
 AV0  H34  CAZ  CAX  109.26  3.000
 AV0  CBB  CAZ  CAX  113.44  3.000
 AV0  H37  CBA  H36  106.05  3.000
 AV0  H37  CBA  CBC  109.23  3.000
 AV0  H36  CBA  CBC  109.30  3.000
 AV0  H37  CBA  CAY  109.25  3.000
 AV0  H36  CBA  CAY  109.34  3.000
 AV0  CBC  CBA  CAY  113.41  3.000
 AV0  H39  CBB  H38  106.02  3.000
 AV0  H39  CBB  CBD  109.37  3.000
 AV0  H38  CBB  CBD  109.32  3.000
 AV0  H39  CBB  CAZ  109.34  3.000
 AV0  H38  CBB  CAZ  109.41  3.000
 AV0  CBD  CBB  CAZ  113.13  3.000
 AV0  H41  CBC  H40  106.08  3.000
 AV0  H41  CBC  CBE  109.35  3.000
 AV0  H40  CBC  CBE  109.35  3.000
 AV0  H41  CBC  CBA  109.35  3.000
 AV0  H40  CBC  CBA  109.31  3.000
 AV0  CBE  CBC  CBA  113.16  3.000
 AV0  H43  CBD  H42  105.98  3.000
 AV0  H43  CBD  CBF  109.26  3.000
 AV0  H42  CBD  CBF  109.35  3.000
 AV0  H43  CBD  CBB  109.25  3.000
 AV0  H42  CBD  CBB  109.33  3.000
 AV0  CBF  CBD  CBB  113.39  3.000
 AV0  H45  CBE  H44  106.06  3.000
 AV0  H45  CBE  CBG  109.22  3.000
 AV0  H44  CBE  CBG  109.33  3.000
 AV0  H45  CBE  CBC  109.24  3.000
 AV0  H44  CBE  CBC  109.35  3.000
 AV0  CBG  CBE  CBC  113.39  3.000
 AV0  H47  CBF  H46  106.03  3.000
 AV0  H47  CBF  CBH  109.49  3.000
 AV0  H46  CBF  CBH  109.22  3.000
 AV0  H47  CBF  CBD  109.37  3.000
 AV0  H46  CBF  CBD  109.38  3.000
 AV0  CBH  CBF  CBD  113.10  3.000
 AV0  H49  CBG  H48  106.10  3.000
 AV0  H49  CBG  CBI  109.33  3.000
 AV0  H48  CBG  CBI  109.31  3.000
 AV0  H49  CBG  CBE  109.37  3.000
 AV0  H48  CBG  CBE  109.31  3.000
 AV0  CBI  CBG  CBE  113.18  3.000
 AV0  H51  CBH  H50  106.04  3.000
 AV0  H51  CBH  CBJ  109.04  3.000
 AV0  H50  CBH  CBJ  109.44  3.000
 AV0  H51  CBH  CBF  109.19  3.000
 AV0  H50  CBH  CBF  109.50  3.000
 AV0  CBJ  CBH  CBF  113.38  3.000
 AV0  H57  CBK  H56  106.21  3.000
 AV0  H57  CBK  CBQ  110.33  3.000
 AV0  H56  CBK  CBQ  110.61  3.000
 AV0  H57  CBK  CBI  108.63  3.000
 AV0  H56  CBK  CBI  108.78  3.000
 AV0  CBQ  CBK  CBI  112.08  3.000
 AV0  H59  CBL  H58  105.77  3.000
 AV0  H59  CBL  CBR  110.55  3.000
 AV0  H58  CBL  CBR  110.66  3.000
 AV0  H59  CBL  CBJ  108.41  3.000
 AV0  H58  CBL  CBJ  108.96  3.000
 AV0  CBR  CBL  CBJ  112.26  3.000
 AV0  H61  CBM  H60  107.07  3.000
 AV0  H61  CBM  CCC  108.46  3.000
 AV0  H60  CBM  CCC  108.86  3.000
 AV0  H61  CBM  OAI  111.71  3.000
 AV0  H60  CBM  OAI  111.98  3.000
 AV0  CCC  CBM  OAI  108.67  3.000
 AV0  H63  CBN  H62  107.09  3.000
 AV0  H63  CBN  CCD  108.47  3.000
 AV0  H62  CBN  CCD  108.79  3.000
 AV0  H63  CBN  OAJ  111.70  3.000
 AV0  H62  CBN  OAJ  111.92  3.000
 AV0  CCD  CBN  OAJ  108.78  3.000
 AV0  H65  CBP  H64  107.15  3.000
 AV0  H65  CBP  CCF  109.22  3.000
 AV0  H64  CBP  CCF  108.81  3.000
 AV0  H65  CBP  OAL  111.33  3.000
 AV0  H64  CBP  OAL  111.71  3.000
 AV0  CCF  CBP  OAL  108.56  3.000
 AV0  H71  CBS  H70  106.60  3.000
 AV0  H71  CBS  CCM  110.20  3.000
 AV0  H70  CBS  CCM  110.52  3.000
 AV0  H71  CBS  O1   110.59  3.000
 AV0  H70  CBS  O1   109.75  3.000
 AV0  CCM  CBS  O1   109.17  3.000
 AV0  CCJ  OBV  CBT  115.89  3.000
 AV0  CCJ  OBX  CCF  113.60  3.000
 AV0  CCR  OBY  CCC  116.04  3.000
 AV0  CCS  OBZ  CCD  116.00  3.000
 AV0  CCS  OCB  CCQ  119.56  3.000
 AV0  H74  CCC  CCN  108.69  3.000
 AV0  H74  CCC  OBY  110.33  3.000
 AV0  CCN  CCC  OBY  110.36  3.000
 AV0  H74  CCC  CBM  108.54  3.000
 AV0  CCN  CCC  CBM  112.08  3.000
 AV0  OBY  CCC  CBM  106.82  3.000
 AV0  H75  CCD  CCO  108.66  3.000
 AV0  H75  CCD  OBZ  110.31  3.000
 AV0  CCO  CCD  OBZ  110.42  3.000
 AV0  H75  CCD  CBN  108.67  3.000
 AV0  OBZ  CCD  CBN  106.83  3.000
 AV0  CCO  CCD  CBN  111.94  3.000
 AV0  H76  CCF  CCQ  108.44  3.000
 AV0  H76  CCF  OBX  110.27  3.000
 AV0  CCQ  CCF  OBX  109.05  3.000
 AV0  H76  CCF  CBP  109.09  3.000
 AV0  CCQ  CCF  CBP  112.58  3.000
 AV0  OBX  CCF  CBP  107.41  3.000
 AV0  H77  CCH  CCQ  107.82  3.000
 AV0  H77  CCH  CCL  107.98  3.000
 AV0  CCQ  CCH  CCL  110.63  3.000
 AV0  H77  CCH  OAN  110.54  3.000
 AV0  CCL  CCH  OAN  111.78  3.000
 AV0  CCQ  CCH  OAN  108.03  3.000
 AV0  H78  CCJ  CCL  109.17  3.000
 AV0  H78  CCJ  OBX  109.79  3.000
 AV0  CCL  CCJ  OBX  109.89  3.000
 AV0  H78  CCJ  OBV  110.78  3.000
 AV0  CCL  CCJ  OBV  108.40  3.000
 AV0  OBX  CCJ  OBV  108.80  3.000
 AV0  H79  CCL  CCJ  108.46  3.000
 AV0  H79  CCL  CCH  109.05  3.000
 AV0  CCJ  CCL  CCH  108.58  3.000
 AV0  H79  CCL  OAP  111.53  3.000
 AV0  CCH  CCL  OAP  107.65  3.000
 AV0  CCJ  CCL  OAP  111.50  3.000
 AV0  CBT  CCM  CBS  105.72  3.000
 AV0  CBS  CCM  CBR  110.98  3.000
 AV0  CBT  CCM  CBR  110.70  3.000
 AV0  CBS  CCM  CBQ  110.52  3.000
 AV0  CBT  CCM  CBQ  111.17  3.000
 AV0  CBR  CCM  CBQ  107.79  3.000
 AV0  H80  CCN  CCT  108.02  3.000
 AV0  H80  CCN  CCC  108.43  3.000
 AV0  CCT  CCN  CCC  109.90  3.000
 AV0  H80  CCN  OAQ  110.95  3.000
 AV0  CCT  CCN  OAQ  111.83  3.000
 AV0  CCC  CCN  OAQ  107.67  3.000
 AV0  H81  CCO  CCU  108.03  3.000
 AV0  H81  CCO  CCD  108.47  3.000
 AV0  CCU  CCO  CCD  110.01  3.000
 AV0  H81  CCO  OAR  110.89  3.000
 AV0  CCU  CCO  OAR  111.77  3.000
 AV0  CCD  CCO  OAR  107.63  3.000
 AV0  H82  CCQ  CCH  109.03  3.000
 AV0  H82  CCQ  CCF  108.63  3.000
 AV0  CCH  CCQ  CCF  109.63  3.000
 AV0  H82  CCQ  OCB  110.71  3.000
 AV0  CCH  CCQ  OCB  107.38  3.000
 AV0  CCF  CCQ  OCB  111.41  3.000
 AV0  H83  CCR  CCV  110.19  3.000
 AV0  H83  CCR  OBY  105.96  3.000
 AV0  CCV  CCR  OBY  110.24  3.000
 AV0  H83  CCR  O4   110.35  3.000
 AV0  CCV  CCR  O4   108.67  3.000
 AV0  OBY  CCR  O4   111.41  3.000
 AV0  H84  CCS  CCW  110.20  3.000
 AV0  H84  CCS  OCB  110.35  3.000
 AV0  CCW  CCS  OCB  108.58  3.000
 AV0  H84  CCS  OBZ  105.95  3.000
 AV0  CCW  CCS  OBZ  110.16  3.000
 AV0  OCB  CCS  OBZ  111.60  3.000
 AV0  H85  CCT  CCV  109.12  3.000
 AV0  H85  CCT  CCN  108.34  3.000
 AV0  CCV  CCT  CCN  109.63  3.000
 AV0  H85  CCT  OAS  110.58  3.000
 AV0  CCN  CCT  OAS  107.47  3.000
 AV0  CCV  CCT  OAS  111.64  3.000
 AV0  H86  CCU  CCW  109.20  3.000
 AV0  H86  CCU  CCO  108.30  3.000
 AV0  CCW  CCU  CCO  109.71  3.000
 AV0  H86  CCU  OAT  110.49  3.000
 AV0  CCW  CCU  OAT  111.62  3.000
 AV0  CCO  CCU  OAT  107.45  3.000
 AV0  H87  CCV  CCT  108.09  3.000
 AV0  H87  CCV  CCR  107.00  3.000
 AV0  CCT  CCV  CCR  109.67  3.000
 AV0  H87  CCV  OAU  106.57  3.000
 AV0  CCT  CCV  OAU  112.50  3.000
 AV0  CCR  CCV  OAU  112.72  3.000
 AV0  H88  CCW  CCU  108.07  3.000
 AV0  H88  CCW  CCS  106.93  3.000
 AV0  CCU  CCW  CCS  109.66  3.000
 AV0  H88  CCW  OAV  106.59  3.000
 AV0  CCS  CCW  OAV  112.83  3.000
 AV0  CCU  CCW  OAV  112.46  3.000
 AV0  H26  OAU  CCV  109.96  3.000
 AV0  H17  OAI  CBM  108.07  3.000
 AV0  H67  CBQ  H66  105.45  3.000
 AV0  H67  CBQ  CCM  107.85  3.000
 AV0  H66  CBQ  CCM  108.52  3.000
 AV0  H67  CBQ  CBK  108.92  3.000
 AV0  H66  CBQ  CBK  108.67  3.000
 AV0  CCM  CBQ  CBK  116.84  3.000
 AV0  H69  CBR  H68  105.17  3.000
 AV0  H69  CBR  CCM  108.35  3.000
 AV0  H68  CBR  CCM  108.20  3.000
 AV0  H69  CBR  CBL  108.96  3.000
 AV0  H68  CBR  CBL  108.72  3.000
 AV0  CCM  CBR  CBL  116.83  3.000
 AV0  H73  CBT  H72  106.82  3.000
 AV0  H73  CBT  CCM  110.10  3.000
 AV0  H72  CBT  CCM  110.48  3.000
 AV0  H73  CBT  OBV  110.48  3.000
 AV0  H72  CBT  OBV  109.76  3.000
 AV0  CCM  CBT  OBV  109.18  3.000
 AV0  H19  OAL  CBP  107.79  3.000
 AV0  H53  CBI  H52  106.04  3.000
 AV0  H53  CBI  CBK  109.28  3.000
 AV0  H52  CBI  CBK  109.39  3.000
 AV0  H53  CBI  CBG  109.39  3.000
 AV0  H52  CBI  CBG  109.33  3.000
 AV0  CBK  CBI  CBG  113.16  3.000
 AV0  H55  CBJ  H54  105.44  3.000
 AV0  H55  CBJ  CBL  109.85  3.000
 AV0  H54  CBJ  CBL  109.42  3.000
 AV0  H55  CBJ  CBH  109.64  3.000
 AV0  H54  CBJ  CBH  109.21  3.000
 AV0  CBL  CBJ  CBH  113.01  3.000
 AV0  H18  OAJ  CBN  108.01  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
 AV0  Var_01  CCM  CBS  O1   C1   -166.12  30.0  1
 AV0  Var_02  CCM  CBT  OBV  CCJ  -161.75  30.0  2
 AV0  Var_03  CBQ  CCM  CBS  O1    -70.26  30.0  1
 AV0  Var_04  CBA  CAY  CAW  CAA  -179.90  30.0  3
 AV0  Var_05  CBB  CAZ  CAX  CAB  -179.41  30.0  3
 AV0  Var_06  CBC  CBA  CAY  CAW   179.67  30.0  3
 AV0  Var_07  CBD  CBB  CAZ  CAX  -179.54  30.0  3
 AV0  Var_08  CBE  CBC  CBA  CAY  -179.81  30.0  3
 AV0  Var_09  CBF  CBD  CBB  CAZ  -179.85  30.0  3
 AV0  Var_10  CBG  CBE  CBC  CBA   179.61  30.0  3
 AV0  Var_11  CBH  CBF  CBD  CBB  -179.05  30.0  3
 AV0  Var_12  CBI  CBG  CBE  CBC  -179.63  30.0  3
 AV0  Var_13  CBJ  CBH  CBF  CBD   179.75  30.0  3
 AV0  Var_14  CBK  CBI  CBG  CBE   179.26  30.0  3
 AV0  Var_15  CBL  CBJ  CBH  CBF  -177.44  30.0  3
 AV0  Var_16  CBQ  CBK  CBI  CBG   179.82  30.0  3
 AV0  Var_17  CBR  CBL  CBJ  CBH   175.45  30.0  3
 AV0  Var_18  CCM  CBQ  CBK  CBI   176.18  30.0  1
 AV0  Var_19  CCM  CBR  CBL  CBJ  -170.09  30.0  3
 AV0  Var_20  OBV  CBT  CCM  CBQ    53.05  30.0  1
 AV0  Var_21  H11  CAA  CAW  CAY   179.24  30.0  3
 AV0  Var_22  H14  CAB  CAX  CAZ   -59.27  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
 AV0  chir_01  C1   O1   C2   O5   negativ
 AV0  chir_02  C2   O2   C1   C3   negativ
 AV0  chir_03  C3   O3   C2   C4   positiv
 AV0  chir_04  C4   O4   C5   C3   positiv
 AV0  chir_05  C5   O5   C4   C6   negativ
 AV0  chir_06  CCC  OBY  CBM  CCN  positiv
 AV0  chir_07  CCD  CBN  CCO  OBZ  positiv
 AV0  chir_08  CCF  OBX  CBP  CCQ  positiv
 AV0  chir_09  CCH  OAN  CCL  CCQ  positiv
 AV0  chir_10  CCJ  OBV  OBX  CCL  positiv
 AV0  chir_11  CCL  OAP  CCJ  CCH  negativ
 AV0  chir_12  CCN  OAQ  CCC  CCT  positiv
 AV0  chir_13  CCO  OAR  CCD  CCU  positiv
 AV0  chir_14  CCQ  CCF  OCB  CCH  negativ
 AV0  chir_15  CCR  O4   OBY  CCV  negativ
 AV0  chir_16  CCS  OCB  OBZ  CCW  negativ
 AV0  chir_17  CCT  OAS  CCV  CCN  positiv
 AV0  chir_18  CCU  OAT  CCW  CCO  positiv
 AV0  chir_19  CCV  CCR  OAU  CCT  positiv
 AV0  chir_20  CCW  OAV  CCS  CCU  negativ

