# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 19:08:29 2020
#   Inital geometry file: a 269 line input string
#   Ligand name: "4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O"
#
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
 AAO  AAO  "ACARBOSE DERIVED HEXASACCHARIDE"  saccharide  129  66  .  2023-02-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AAO
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
 AAO  C1A   C  CH1   0   0.215   8.0113  -2.3180  -1.6435
 AAO  C2A   C  CH1   0  -0.006   7.6047  -3.7562  -1.9730
 AAO  C3A   C  CH1   0  -0.012   6.9852  -4.4104  -0.7411
 AAO  C4A   C  CH1   0   0.035   7.9607  -4.3196   0.4260
 AAO  C5A   C  CH1   0  -0.014   8.3552  -2.8599   0.6533
 AAO  C6A   C  CH2   0  -0.161   9.4333  -2.7182   1.7069
 AAO  O2A   O  OH1   0  -0.693   6.7755  -3.8465  -3.1001
 AAO  O3A   O  OH1   0  -0.677   6.7151  -5.7761  -0.9604
 AAO  O4A   O  OH1   0  -0.673   7.3973  -4.8064   1.6193
 AAO  O5A   O  O2    0  -0.496   8.8702  -2.3005  -0.5472
 AAO  O6A   O  OH1   0  -0.663   9.6645  -1.3482   1.9361
 AAO  C1B   C  CH1   0   0.208   5.0932   2.0522  -2.4129
 AAO  C2B   C  CH1   0   0.012   5.0291   0.9343  -3.4542
 AAO  C3B   C  CH1   0   0.011   5.3091  -0.4034  -2.7766
 AAO  C4B   C  CH1   0   0.020   6.6599  -0.3456  -2.0769
 AAO  C5B   C  CH1   0  -0.014   6.6713   0.8305  -1.0916
 AAO  C6B   C  CH2   0  -0.191   8.0330   1.0562  -0.4718
 AAO  O2B   O  OH1   0  -0.700   3.8207   0.8932  -4.1662
 AAO  O3B   O  OH1   0  -0.675   5.3501  -1.4514  -3.7204
 AAO  O4B   O  O2    0  -0.517   6.8529  -1.5683  -1.4014
 AAO  O5B   O  O2    0  -0.495   6.3282   2.0330  -1.7675
 AAO  O6B   O  OH1   0  -0.663   7.9310   2.0922   0.4779
 AAO  C1C   C  CH1   0   0.220  -3.5892   2.5839   2.9806
 AAO  C2C   C  CH1   0  -0.012  -3.3466   3.9900   2.4350
 AAO  C3C   C  CH1   0   0.049  -2.3911   3.9209   1.2477
 AAO  C4C   C  CH1   0  -0.087  -1.0998   3.2082   1.6420
 AAO  C5C   C  CH1   0   0.012  -1.4212   1.8549   2.2967
 AAO  C6C   C  CH3   0  -0.686  -0.2048   1.2088   2.9325
 AAO  O2C   O  OH1   0  -0.693  -4.5378   4.6632   2.1266
 AAO  O3C   O  OH1   0  -0.669  -2.0649   5.2102   0.7861
 AAO  O5C   O  O2    0  -0.494  -2.3777   2.0009   3.3396
 AAO  N4C   N  NH1   0  -0.650  -0.2657   2.9977   0.4640
 AAO  C1H   C  CH1   0  -0.207   0.8096   3.9606   0.2224
 AAO  C2H   C  CH1   0   0.019   1.0231   4.0737  -1.2938
 AAO  C3H   C  CH1   0   0.031   1.8989   2.9216  -1.7691
 AAO  C4H   C  CH1   0  -0.017   3.2797   3.0372  -1.1505
 AAO  C5H   C  C     0   0.013   3.1871   3.1630   0.3504
 AAO  C6H   C  C1    0  -0.245   2.0785   3.6067   0.9411
 AAO  C7H   C  CH2   0  -0.182   4.4334   2.8120   1.1079
 AAO  O2H   O  OH1   0  -0.684  -0.2095   4.0790  -1.9635
 AAO  O3H   O  OH1   0  -0.683   2.0517   2.9231  -3.1721
 AAO  O4H   O  O2    0  -0.518   4.0343   1.8941  -1.5141
 AAO  O7H   O  OH1   0  -0.665   4.3434   3.2515   2.4383
 AAO  C1G   C  CH1   0   0.221  -7.5629  -0.5757   1.4282
 AAO  C2G   C  CH1   0  -0.009  -7.7583   0.9242   1.2024
 AAO  C3G   C  CH1   0   0.014  -6.3999   1.6067   1.0644
 AAO  C4G   C  CH1   0   0.012  -5.5153   1.2780   2.2602
 AAO  C5G   C  CH1   0  -0.005  -5.4391  -0.2429   2.4532
 AAO  C6G   C  CH2   0  -0.176  -4.7218  -0.6270   3.7296
 AAO  O1G   O  O2    0  -0.518  -7.0039  -1.1373   0.2748
 AAO  O2G   O  OH1   0  -0.691  -8.6020   1.2062   0.1205
 AAO  O3G   O  OH1   0  -0.676  -6.5469   3.0097   1.0050
 AAO  O4G   O  O2    0  -0.516  -4.2372   1.8139   2.0039
 AAO  O5G   O  O2    0  -0.494  -6.7486  -0.7863   2.5378
 AAO  C1T   C  CH1   0   0.224  -7.5317  -4.3291  -2.3253
 AAO  C2T   C  CH1   0  -0.012  -8.3525  -3.0666  -2.5933
 AAO  C3T   C  CH1   0   0.017  -7.7599  -1.8847  -1.8379
 AAO  C4T   C  CH1   0   0.011  -7.6456  -2.2219  -0.3581
 AAO  C5T   C  CH1   0  -0.004  -6.8536  -3.5232  -0.1795
 AAO  C6T   C  CH2   0  -0.185  -6.8345  -3.9921   1.2603
 AAO  O2T   O  OH1   0  -0.669  -8.3979  -2.7304  -3.9561
 AAO  O3T   O  OH1   0  -0.674  -8.5798  -0.7426  -1.9584
 AAO  O5T   O  O2    0  -0.501  -7.4605  -4.5538  -0.9410
 AAO  O6T   O  OH1   0  -0.671  -6.0604  -5.1670   1.3379
 AAO  H1A   H  HCH1  0   0.253   8.5786  -1.8871  -2.4771
 AAO  H2A   H  HCH1  0   0.234   8.5259  -4.2994  -2.2162
 AAO  H3A   H  HCH1  0   0.212   6.0638  -3.8739  -0.4675
 AAO  H4A   H  HCH1  0   0.209   8.8676  -4.8857   0.1560
 AAO  H5A   H  HCH1  0   0.229   7.4682  -2.3019   0.9847
 AAO  H6A1  H  HCH2  0   0.213   9.0961  -3.2277   2.6153
 AAO  H6A2  H  HCH2  0   0.195  10.3406  -3.2358   1.3644
 AAO  H11   H  HOH1  0   0.451   6.1622  -3.0929  -3.1261
 AAO  H10   H  HOH1  0   0.454   6.0438  -5.8428  -1.6471
 AAO  H9    H  HOH1  0   0.454   7.1198  -5.7160   1.4694
 AAO  H6A   H  HOH1  0   0.456  10.2762  -1.2685   2.6733
 AAO  H1B   H  HCH1  0   0.259   5.0370   3.0291  -2.9082
 AAO  H2B   H  HCH1  0   0.228   5.8410   1.1230  -4.1695
 AAO  H3B   H  HCH1  0   0.227   4.5334  -0.5979  -2.0222
 AAO  H4B   H  HCH1  0   0.238   7.4475  -0.1912  -2.8295
 AAO  H5B   H  HCH1  0   0.237   5.9490   0.6182  -0.2928
 AAO  H6B1  H  HCH2  0   0.236   8.3743   0.1265  -0.0108
 AAO  H6B2  H  HCH2  0   0.192   8.7483   1.3025  -1.2703
 AAO  H13   H  HOH1  0   0.456   3.1575   1.4680  -3.7497
 AAO  H12   H  HOH1  0   0.464   4.4718  -1.5480  -4.1050
 AAO  H6B   H  HOH1  0   0.454   8.7659   2.1397   0.9520
 AAO  H1C   H  HCH1  0   0.251  -4.1906   2.6308   3.8968
 AAO  H2C   H  HCH1  0   0.234  -2.8641   4.5679   3.2318
 AAO  H3C   H  HCH1  0   0.200  -2.8599   3.3316   0.4450
 AAO  H4C   H  HCH1  0   0.231  -0.5770   3.8235   2.3907
 AAO  H5C   H  HCH1  0   0.227  -1.8202   1.1876   1.5204
 AAO  H6C1  H  HCH3  0   0.249  -0.4589   0.2318   3.3432
 AAO  H6C2  H  HCH3  0   0.231   0.5937   1.0565   2.2069
 AAO  H6C3  H  HCH3  0   0.234   0.1893   1.8317   3.7368
 AAO  H6    H  HOH1  0   0.452  -5.1120   4.0939   1.5851
 AAO  H7    H  HOH1  0   0.448  -2.8819   5.6406   0.5130
 AAO  H8    H  HNH1  0   0.363   0.1121   2.0588   0.4527
 AAO  H1H   H  HCH1  0   0.273   0.4541   4.9279   0.5828
 AAO  H2H   H  HCH1  0   0.240   1.5370   5.0174  -1.5140
 AAO  H3H   H  HCH1  0   0.217   1.4558   1.9685  -1.4399
 AAO  H4H   H  HCH1  0   0.254   3.7711   3.9416  -1.5409
 AAO  H6H   H  H     0   0.251   2.0542   3.7133   2.0193
 AAO  H7H1  H  HCH2  0   0.220   4.5761   1.7249   1.0574
 AAO  H7H2  H  HCH2  0   0.216   5.2989   3.2516   0.5942
 AAO  H15   H  HOH1  0   0.445  -0.7929   3.5616  -1.3780
 AAO  H14   H  HOH1  0   0.462   1.1718   2.8982  -3.5665
 AAO  H7H   H  HOH1  0   0.459   5.0802   2.8720   2.9248
 AAO  H1G   H  HCH1  0   0.257  -8.5237  -1.0487   1.6627
 AAO  H2G   H  HCH1  0   0.241  -8.2508   1.3237   2.0965
 AAO  H3G   H  HCH1  0   0.227  -5.9027   1.2381   0.1554
 AAO  H4G   H  HCH1  0   0.238  -5.9531   1.7295   3.1634
 AAO  H5G   H  HCH1  0   0.234  -4.8955  -0.6774   1.6034
 AAO  H6G1  H  HCH2  0   0.218  -3.7309  -0.1624   3.7248
 AAO  H6G2  H  HCH2  0   0.196  -5.2712  -0.2160   4.5889
 AAO  H2    H  HOH1  0   0.452  -8.3919   0.6227  -0.6292
 AAO  H1    H  HOH1  0   0.465  -6.9927   3.2385   0.1824
 AAO  H6G   H  HOH1  0   0.456  -4.0937  -2.2605   4.5510
 AAO  H1T   H  HCH1  0   0.236  -8.0583  -5.2065  -2.7196
 AAO  H2T   H  HCH1  0   0.234  -9.3606  -3.2510  -2.1972
 AAO  H3T   H  HCH1  0   0.232  -6.7521  -1.6763  -2.2243
 AAO  H4T   H  HCH1  0   0.239  -8.6582  -2.3640   0.0490
 AAO  H5T   H  HCH1  0   0.228  -5.8195  -3.3524  -0.5093
 AAO  H6T1  H  HCH2  0   0.231  -6.4164  -3.2006   1.8881
 AAO  H6T2  H  HCH2  0   0.192  -7.8685  -4.1629   1.5938
 AAO  H4    H  HOH1  0   0.460  -9.0739  -3.2623  -4.3861
 AAO  H3    H  HOH1  0   0.465  -8.5910  -0.4669  -2.8813
 AAO  H6T   H  HOH1  0   0.455  -5.9911  -5.4136   2.2642
 AAO  O6G   O  OH1   0  -0.662  -4.6296  -2.0305   3.7870
 AAO  O1T   O  OH1   0  -0.662  -6.2841  -4.1837  -2.9157
 AAO  H5    H  HOH1  0   0.463  -5.8441  -5.0404  -2.9384

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
 AAO  C1A  C2A   single  1.530  0.020  1.530
 AAO  C1A  O5A   single  1.393  0.020  1.393
 AAO  C1A  O4B   single  1.401  0.020  1.401
 AAO  C1A  H1A   single  0.970  0.020  1.090
 AAO  C2A  C3A   single  1.526  0.020  1.526
 AAO  C2A  O2A   single  1.402  0.020  1.402
 AAO  C2A  H2A   single  0.970  0.020  1.090
 AAO  C3A  C4A   single  1.524  0.020  1.524
 AAO  C3A  O3A   single  1.409  0.020  1.409
 AAO  C3A  H3A   single  0.970  0.020  1.090
 AAO  C4A  C5A   single  1.529  0.020  1.529
 AAO  C4A  O4A   single  1.406  0.020  1.406
 AAO  C4A  H4A   single  0.970  0.020  1.090
 AAO  C5A  C6A   single  1.514  0.020  1.514
 AAO  C5A  O5A   single  1.421  0.020  1.421
 AAO  C5A  H5A   single  0.970  0.020  1.090
 AAO  C6A  O6A   single  1.408  0.020  1.408
 AAO  C6A  H6A1  single  0.970  0.020  1.090
 AAO  C6A  H6A2  single  0.970  0.020  1.090
 AAO  O2A  H11   single  0.850  0.020  0.980
 AAO  O3A  H10   single  0.850  0.020  0.980
 AAO  O4A  H9    single  0.850  0.020  0.980
 AAO  O6A  H6A   single  0.850  0.020  0.980
 AAO  C1B  C2B   single  1.529  0.020  1.529
 AAO  C1B  O5B   single  1.394  0.020  1.394
 AAO  C1B  O4H   single  1.398  0.020  1.398
 AAO  C1B  H1B   single  0.970  0.020  1.090
 AAO  C2B  C3B   single  1.525  0.020  1.525
 AAO  C2B  O2B   single  1.403  0.020  1.403
 AAO  C2B  H2B   single  0.970  0.020  1.090
 AAO  C3B  C4B   single  1.522  0.020  1.522
 AAO  C3B  O3B   single  1.411  0.020  1.411
 AAO  C3B  H3B   single  0.970  0.020  1.090
 AAO  C4B  C5B   single  1.534  0.020  1.534
 AAO  C4B  O4B   single  1.410  0.020  1.410
 AAO  C4B  H4B   single  0.970  0.020  1.090
 AAO  C5B  C6B   single  1.513  0.020  1.513
 AAO  C5B  O5B   single  1.422  0.020  1.422
 AAO  C5B  H5B   single  0.970  0.020  1.090
 AAO  C6B  O6B   single  1.409  0.020  1.409
 AAO  C6B  H6B1  single  0.970  0.020  1.090
 AAO  C6B  H6B2  single  0.970  0.020  1.090
 AAO  O2B  H13   single  0.850  0.020  0.980
 AAO  O3B  H12   single  0.850  0.020  0.980
 AAO  O6B  H6B   single  0.850  0.020  0.980
 AAO  C1C  C2C   single  1.528  0.020  1.528
 AAO  C1C  O5C   single  1.392  0.020  1.392
 AAO  C1C  O4G   single  1.402  0.020  1.402
 AAO  C1C  H1C   single  0.970  0.020  1.090
 AAO  C2C  C3C   single  1.526  0.020  1.526
 AAO  C2C  O2C   single  1.403  0.020  1.403
 AAO  C2C  H2C   single  0.970  0.020  1.090
 AAO  C3C  C4C   single  1.527  0.020  1.527
 AAO  C3C  O3C   single  1.408  0.020  1.408
 AAO  C3C  H3C   single  0.970  0.020  1.090
 AAO  C4C  C5C   single  1.537  0.020  1.537
 AAO  C4C  N4C   single  1.459  0.020  1.459
 AAO  C4C  H4C   single  0.970  0.020  1.090
 AAO  C5C  C6C   single  1.517  0.020  1.517
 AAO  C5C  O5C   single  1.423  0.020  1.423
 AAO  C5C  H5C   single  0.970  0.020  1.090
 AAO  C6C  H6C1  single  0.970  0.020  1.090
 AAO  C6C  H6C2  single  0.970  0.020  1.090
 AAO  C6C  H6C3  single  0.970  0.020  1.090
 AAO  O2C  H6    single  0.850  0.020  0.980
 AAO  O3C  H7    single  0.850  0.020  0.980
 AAO  N4C  C1H   single  1.463  0.020  1.463
 AAO  N4C  H8    single  0.890  0.020  1.040
 AAO  C1H  C2H   single  1.535  0.020  1.535
 AAO  C1H  C6H   single  1.501  0.020  1.501
 AAO  C1H  H1H   single  0.970  0.020  1.090
 AAO  C2H  C3H   single  1.523  0.020  1.523
 AAO  C2H  O2H   single  1.403  0.020  1.403
 AAO  C2H  H2H   single  0.970  0.020  1.090
 AAO  C3H  C4H   single  1.517  0.020  1.517
 AAO  C3H  O3H   single  1.411  0.020  1.411
 AAO  C3H  H3H   single  0.970  0.020  1.090
 AAO  C4H  C5H   single  1.509  0.020  1.509
 AAO  C4H  O4H   single  1.417  0.020  1.417
 AAO  C4H  H4H   single  0.970  0.020  1.090
 AAO  C5H  C6H   double  1.332  0.020  1.332
 AAO  C5H  C7H   single  1.500  0.020  1.500
 AAO  C6H  H6H   single  0.930  0.020  1.080
 AAO  C7H  O7H   single  1.404  0.020  1.404
 AAO  C7H  H7H1  single  0.970  0.020  1.090
 AAO  C7H  H7H2  single  0.970  0.020  1.090
 AAO  O2H  H15   single  0.850  0.020  0.980
 AAO  O3H  H14   single  0.850  0.020  0.980
 AAO  O7H  H7H   single  0.850  0.020  0.980
 AAO  C1G  C2G   single  1.529  0.020  1.529
 AAO  C1G  O1G   single  1.399  0.020  1.399
 AAO  C1G  O5G   single  1.392  0.020  1.392
 AAO  C1G  H1G   single  0.970  0.020  1.090
 AAO  C2G  C3G   single  1.527  0.020  1.527
 AAO  C2G  O2G   single  1.401  0.020  1.401
 AAO  C2G  H2G   single  0.970  0.020  1.090
 AAO  C3G  C4G   single  1.523  0.020  1.523
 AAO  C3G  O3G   single  1.412  0.020  1.412
 AAO  C3G  H3G   single  0.970  0.020  1.090
 AAO  C4G  C5G   single  1.535  0.020  1.535
 AAO  C4G  O4G   single  1.409  0.020  1.409
 AAO  C4G  H4G   single  0.970  0.020  1.090
 AAO  C5G  C6G   single  1.514  0.020  1.514
 AAO  C5G  O5G   single  1.420  0.020  1.420
 AAO  C5G  H5G   single  0.970  0.020  1.090
 AAO  C6G  O6G   single  1.408  0.020  1.408
 AAO  C6G  H6G1  single  0.970  0.020  1.090
 AAO  C6G  H6G2  single  0.970  0.020  1.090
 AAO  O1G  C4T   single  1.410  0.020  1.410
 AAO  O2G  H2    single  0.850  0.020  0.980
 AAO  O3G  H1    single  0.850  0.020  0.980
 AAO  O6G  H6G   single  0.850  0.020  0.980
 AAO  C1T  C2T   single  1.530  0.020  1.530
 AAO  C1T  O1T   single  1.388  0.020  1.388
 AAO  C1T  O5T   single  1.404  0.020  1.404
 AAO  C1T  H1T   single  0.970  0.020  1.090
 AAO  C2T  C3T   single  1.523  0.020  1.523
 AAO  C2T  O2T   single  1.404  0.020  1.404
 AAO  C2T  H2T   single  0.970  0.020  1.090
 AAO  C3T  C4T   single  1.522  0.020  1.522
 AAO  C3T  O3T   single  1.411  0.020  1.411
 AAO  C3T  H3T   single  0.970  0.020  1.090
 AAO  C4T  C5T   single  1.534  0.020  1.534
 AAO  C4T  H4T   single  0.970  0.020  1.090
 AAO  C5T  C6T   single  1.514  0.020  1.514
 AAO  C5T  O5T   single  1.418  0.020  1.418
 AAO  C5T  H5T   single  0.970  0.020  1.090
 AAO  C6T  O6T   single  1.409  0.020  1.409
 AAO  C6T  H6T1  single  0.970  0.020  1.090
 AAO  C6T  H6T2  single  0.970  0.020  1.090
 AAO  O1T  H5    single  0.850  0.020  0.980
 AAO  O2T  H4    single  0.850  0.020  0.980
 AAO  O3T  H3    single  0.850  0.020  0.980
 AAO  O6T  H6T   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
 AAO  H1A   C1A  O4B   110.42  3.000
 AAO  H1A   C1A  O5A   105.93  3.000
 AAO  O4B   C1A  O5A   111.54  3.000
 AAO  H1A   C1A  C2A   110.06  3.000
 AAO  O4B   C1A  C2A   108.69  3.000
 AAO  O5A   C1A  C2A   110.19  3.000
 AAO  H2A   C2A  O2A   106.66  3.000
 AAO  H2A   C2A  C3A   107.91  3.000
 AAO  O2A   C2A  C3A   112.41  3.000
 AAO  H2A   C2A  C1A   106.86  3.000
 AAO  O2A   C2A  C1A   113.00  3.000
 AAO  C3A   C2A  C1A   109.68  3.000
 AAO  H3A   C3A  O3A   110.52  3.000
 AAO  H3A   C3A  C4A   108.45  3.000
 AAO  O3A   C3A  C4A   107.43  3.000
 AAO  H3A   C3A  C2A   109.36  3.000
 AAO  O3A   C3A  C2A   111.56  3.000
 AAO  C4A   C3A  C2A   109.44  3.000
 AAO  H4A   C4A  O4A   111.07  3.000
 AAO  H4A   C4A  C5A   108.32  3.000
 AAO  O4A   C4A  C5A   107.92  3.000
 AAO  H4A   C4A  C3A   107.96  3.000
 AAO  O4A   C4A  C3A   111.89  3.000
 AAO  C5A   C4A  C3A   109.63  3.000
 AAO  H5A   C5A  O5A   110.32  3.000
 AAO  H5A   C5A  C6A   108.50  3.000
 AAO  O5A   C5A  C6A   107.04  3.000
 AAO  H5A   C5A  C4A   108.74  3.000
 AAO  O5A   C5A  C4A   110.10  3.000
 AAO  C6A   C5A  C4A   112.12  3.000
 AAO  H6A2  C6A  H6A1  107.08  3.000
 AAO  H6A2  C6A  O6A   111.91  3.000
 AAO  H6A1  C6A  O6A   111.61  3.000
 AAO  H6A2  C6A  C5A   109.08  3.000
 AAO  H6A1  C6A  C5A   108.33  3.000
 AAO  O6A   C6A  C5A   108.74  3.000
 AAO  H11   O2A  C2A   110.16  3.000
 AAO  H10   O3A  C3A   108.17  3.000
 AAO  H9    O4A  C4A   108.09  3.000
 AAO  C5A   O5A  C1A   115.88  3.000
 AAO  H6A   O6A  C6A   108.07  3.000
 AAO  H1B   C1B  O4H   110.64  3.000
 AAO  H1B   C1B  O5B   105.47  3.000
 AAO  O4H   C1B  O5B   111.84  3.000
 AAO  H1B   C1B  C2B   109.96  3.000
 AAO  O4H   C1B  C2B   108.87  3.000
 AAO  O5B   C1B  C2B   110.02  3.000
 AAO  H2B   C2B  O2B   108.13  3.000
 AAO  H2B   C2B  C3B   107.71  3.000
 AAO  O2B   C2B  C3B   110.96  3.000
 AAO  H2B   C2B  C1B   106.67  3.000
 AAO  O2B   C2B  C1B   113.77  3.000
 AAO  C3B   C2B  C1B   109.33  3.000
 AAO  H3B   C3B  O3B   110.37  3.000
 AAO  H3B   C3B  C4B   108.50  3.000
 AAO  O3B   C3B  C4B   108.05  3.000
 AAO  H3B   C3B  C2B   109.29  3.000
 AAO  O3B   C3B  C2B   111.08  3.000
 AAO  C4B   C3B  C2B   109.50  3.000
 AAO  H4B   C4B  O4B   110.57  3.000
 AAO  H4B   C4B  C5B   109.05  3.000
 AAO  O4B   C4B  C5B   110.85  3.000
 AAO  H4B   C4B  C3B   109.03  3.000
 AAO  O4B   C4B  C3B   107.98  3.000
 AAO  C5B   C4B  C3B   109.32  3.000
 AAO  H5B   C5B  O5B   110.54  3.000
 AAO  H5B   C5B  C6B   108.84  3.000
 AAO  O5B   C5B  C6B   106.61  3.000
 AAO  H5B   C5B  C4B   108.31  3.000
 AAO  O5B   C5B  C4B   109.95  3.000
 AAO  C6B   C5B  C4B   112.58  3.000
 AAO  H6B2  C6B  H6B1  107.08  3.000
 AAO  H6B2  C6B  O6B   111.82  3.000
 AAO  H6B1  C6B  O6B   111.34  3.000
 AAO  H6B2  C6B  C5B   108.74  3.000
 AAO  H6B1  C6B  C5B   109.09  3.000
 AAO  O6B   C6B  C5B   108.70  3.000
 AAO  H13   O2B  C2B   110.67  3.000
 AAO  H12   O3B  C3B   108.36  3.000
 AAO  C4B   O4B  C1A   119.62  3.000
 AAO  C5B   O5B  C1B   116.47  3.000
 AAO  H6B   O6B  C6B   107.81  3.000
 AAO  H1C   C1C  O4G   110.61  3.000
 AAO  H1C   C1C  O5C   106.24  3.000
 AAO  O4G   C1C  O5C   110.61  3.000
 AAO  H1C   C1C  C2C   110.24  3.000
 AAO  O4G   C1C  C2C   109.27  3.000
 AAO  O5C   C1C  C2C   109.84  3.000
 AAO  H2C   C2C  O2C   106.30  3.000
 AAO  H2C   C2C  C3C   108.29  3.000
 AAO  O2C   C2C  C3C   112.49  3.000
 AAO  H2C   C2C  C1C   107.19  3.000
 AAO  O2C   C2C  C1C   112.67  3.000
 AAO  C3C   C2C  C1C   109.62  3.000
 AAO  H3C   C3C  O3C   110.48  3.000
 AAO  H3C   C3C  C4C   107.38  3.000
 AAO  O3C   C3C  C4C   108.44  3.000
 AAO  H3C   C3C  C2C   108.97  3.000
 AAO  O3C   C3C  C2C   111.03  3.000
 AAO  C4C   C3C  C2C   110.48  3.000
 AAO  H4C   C4C  N4C   110.99  3.000
 AAO  H4C   C4C  C5C   107.55  3.000
 AAO  N4C   C4C  C5C   109.66  3.000
 AAO  H4C   C4C  C3C   108.44  3.000
 AAO  N4C   C4C  C3C   110.03  3.000
 AAO  C5C   C4C  C3C   110.13  3.000
 AAO  H5C   C5C  O5C   109.64  3.000
 AAO  H5C   C5C  C6C   109.18  3.000
 AAO  O5C   C5C  C6C   106.00  3.000
 AAO  H5C   C5C  C4C   108.04  3.000
 AAO  O5C   C5C  C4C   111.25  3.000
 AAO  C6C   C5C  C4C   112.69  3.000
 AAO  H6C3  C6C  H6C2  107.82  3.000
 AAO  H6C3  C6C  H6C1  108.56  3.000
 AAO  H6C2  C6C  H6C1  107.25  3.000
 AAO  H6C3  C6C  C5C   110.82  3.000
 AAO  H6C2  C6C  C5C   111.59  3.000
 AAO  H6C1  C6C  C5C   110.66  3.000
 AAO  H6    O2C  C2C   110.04  3.000
 AAO  H7    O3C  C3C   107.80  3.000
 AAO  C5C   O5C  C1C   116.05  3.000
 AAO  H8    N4C  C1H   109.53  3.000
 AAO  H8    N4C  C4C   110.87  3.000
 AAO  C1H   N4C  C4C   117.29  3.000
 AAO  H1H   C1H  C6H   109.04  3.000
 AAO  H1H   C1H  C2H   107.82  3.000
 AAO  C6H   C1H  C2H   111.88  3.000
 AAO  H1H   C1H  N4C   106.81  3.000
 AAO  C6H   C1H  N4C   112.77  3.000
 AAO  C2H   C1H  N4C   108.28  3.000
 AAO  H2H   C2H  O2H   108.21  3.000
 AAO  H2H   C2H  C3H   108.58  3.000
 AAO  O2H   C2H  C3H   111.05  3.000
 AAO  H2H   C2H  C1H   109.07  3.000
 AAO  O2H   C2H  C1H   110.46  3.000
 AAO  C3H   C2H  C1H   109.42  3.000
 AAO  H3H   C3H  O3H   109.97  3.000
 AAO  H3H   C3H  C4H   108.06  3.000
 AAO  O3H   C3H  C4H   107.86  3.000
 AAO  H3H   C3H  C2H   109.26  3.000
 AAO  O3H   C3H  C2H   111.82  3.000
 AAO  C4H   C3H  C2H   109.78  3.000
 AAO  H4H   C4H  O4H   109.51  3.000
 AAO  H4H   C4H  C5H   108.16  3.000
 AAO  O4H   C4H  C5H   110.80  3.000
 AAO  H4H   C4H  C3H   108.91  3.000
 AAO  O4H   C4H  C3H   108.57  3.000
 AAO  C5H   C4H  C3H   110.86  3.000
 AAO  C7H   C5H  C6H   123.05  3.000
 AAO  C7H   C5H  C4H   115.58  3.000
 AAO  C6H   C5H  C4H   121.32  3.000
 AAO  H6H   C6H  C5H   119.51  3.000
 AAO  H6H   C6H  C1H   115.74  3.000
 AAO  C5H   C6H  C1H   124.74  3.000
 AAO  H7H2  C7H  H7H1  105.81  3.000
 AAO  H7H2  C7H  O7H   111.62  3.000
 AAO  H7H1  C7H  O7H   111.22  3.000
 AAO  H7H2  C7H  C5H   108.95  3.000
 AAO  H7H1  C7H  C5H   108.45  3.000
 AAO  O7H   C7H  C5H   110.61  3.000
 AAO  H15   O2H  C2H   103.71  3.000
 AAO  H14   O3H  C3H   107.92  3.000
 AAO  C4H   O4H  C1B   118.49  3.000
 AAO  H7H   O7H  C7H   107.87  3.000
 AAO  H1G   C1G  O5G   106.07  3.000
 AAO  H1G   C1G  O1G   110.69  3.000
 AAO  O5G   C1G  O1G   111.26  3.000
 AAO  H1G   C1G  C2G   110.04  3.000
 AAO  O5G   C1G  C2G   109.92  3.000
 AAO  O1G   C1G  C2G   108.84  3.000
 AAO  H2G   C2G  O2G   106.62  3.000
 AAO  H2G   C2G  C3G   108.09  3.000
 AAO  O2G   C2G  C3G   112.10  3.000
 AAO  H2G   C2G  C1G   107.12  3.000
 AAO  O2G   C2G  C1G   112.86  3.000
 AAO  C3G   C2G  C1G   109.76  3.000
 AAO  H3G   C3G  O3G   110.20  3.000
 AAO  H3G   C3G  C4G   108.30  3.000
 AAO  O3G   C3G  C4G   107.93  3.000
 AAO  H3G   C3G  C2G   109.10  3.000
 AAO  O3G   C3G  C2G   110.82  3.000
 AAO  C4G   C3G  C2G   110.45  3.000
 AAO  H4G   C4G  O4G   110.73  3.000
 AAO  H4G   C4G  C5G   108.85  3.000
 AAO  O4G   C4G  C5G   110.77  3.000
 AAO  H4G   C4G  C3G   108.95  3.000
 AAO  O4G   C4G  C3G   107.56  3.000
 AAO  C5G   C4G  C3G   109.96  3.000
 AAO  H5G   C5G  O5G   110.55  3.000
 AAO  H5G   C5G  C6G   108.51  3.000
 AAO  O5G   C5G  C6G   106.84  3.000
 AAO  H5G   C5G  C4G   108.61  3.000
 AAO  O5G   C5G  C4G   109.93  3.000
 AAO  C6G   C5G  C4G   112.39  3.000
 AAO  H6G2  C6G  H6G1  107.28  3.000
 AAO  H6G2  C6G  O6G   111.93  3.000
 AAO  H6G1  C6G  O6G   111.35  3.000
 AAO  H6G2  C6G  C5G   109.11  3.000
 AAO  H6G1  C6G  C5G   108.52  3.000
 AAO  O6G   C6G  C5G   108.57  3.000
 AAO  C4T   O1G  C1G   119.79  3.000
 AAO  H2    O2G  C2G   110.14  3.000
 AAO  H1    O3G  C3G   108.67  3.000
 AAO  C4G   O4G  C1C   120.07  3.000
 AAO  C5G   O5G  C1G   115.71  3.000
 AAO  H1T   C1T  O5T   104.52  3.000
 AAO  H1T   C1T  O1T   111.25  3.000
 AAO  O5T   C1T  O1T   112.99  3.000
 AAO  H1T   C1T  C2T   109.86  3.000
 AAO  O5T   C1T  C2T   109.39  3.000
 AAO  O1T   C1T  C2T   108.75  3.000
 AAO  H2T   C2T  O2T   111.12  3.000
 AAO  H2T   C2T  C3T   107.97  3.000
 AAO  O2T   C2T  C3T   107.95  3.000
 AAO  H2T   C2T  C1T   106.90  3.000
 AAO  O2T   C2T  C1T   112.64  3.000
 AAO  C3T   C2T  C1T   110.18  3.000
 AAO  H3T   C3T  O3T   110.44  3.000
 AAO  H3T   C3T  C4T   108.35  3.000
 AAO  O3T   C3T  C4T   107.81  3.000
 AAO  H3T   C3T  C2T   109.25  3.000
 AAO  O3T   C3T  C2T   111.09  3.000
 AAO  C4T   C3T  C2T   109.85  3.000
 AAO  H4T   C4T  C5T   108.82  3.000
 AAO  H4T   C4T  C3T   108.61  3.000
 AAO  C5T   C4T  C3T   109.87  3.000
 AAO  H4T   C4T  O1G   110.61  3.000
 AAO  C5T   C4T  O1G   111.43  3.000
 AAO  C3T   C4T  O1G   107.46  3.000
 AAO  H5T   C5T  O5T   110.77  3.000
 AAO  H5T   C5T  C6T   108.76  3.000
 AAO  O5T   C5T  C6T   106.92  3.000
 AAO  H5T   C5T  C4T   108.61  3.000
 AAO  O5T   C5T  C4T   109.46  3.000
 AAO  C6T   C5T  C4T   112.32  3.000
 AAO  H6T2  C6T  H6T1  107.33  3.000
 AAO  H6T2  C6T  O6T   111.73  3.000
 AAO  H6T1  C6T  O6T   111.21  3.000
 AAO  H6T2  C6T  C5T   108.94  3.000
 AAO  H6T1  C6T  C5T   109.06  3.000
 AAO  O6T   C6T  C5T   108.50  3.000
 AAO  H4    O2T  C2T   108.92  3.000
 AAO  H3    O3T  C3T   108.67  3.000
 AAO  C5T   O5T  C1T   115.77  3.000
 AAO  H6T   O6T  C6T   107.85  3.000
 AAO  H6G   O6G  C6G   107.91  3.000
 AAO  H5    O1T  C1T   109.12  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
 AAO  Var_01  C4H  C5H  C6H  C1H    3.00  30.0  1
 AAO  Var_02  O7H  C7H  C5H  C4H  166.38  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
 AAO  chir_01  C1A  C2A  O5A  O4B  positiv
 AAO  chir_02  C2A  O2A  C1A  C3A  negativ
 AAO  chir_03  C3A  O3A  C2A  C4A  positiv
 AAO  chir_04  C4A  O4A  C5A  C3A  positiv
 AAO  chir_05  C5A  O5A  C4A  C6A  negativ
 AAO  chir_06  C1B  O5B  O4H  C2B  positiv
 AAO  chir_07  C2B  O2B  C1B  C3B  negativ
 AAO  chir_08  C3B  O3B  C2B  C4B  positiv
 AAO  chir_09  C4B  O4B  C5B  C3B  positiv
 AAO  chir_10  C5B  O5B  C4B  C6B  negativ
 AAO  chir_11  C1C  C2C  O5C  O4G  positiv
 AAO  chir_12  C2C  O2C  C1C  C3C  negativ
 AAO  chir_13  C3C  O3C  C2C  C4C  positiv
 AAO  chir_14  C4C  N4C  C5C  C3C  positiv
 AAO  chir_15  C5C  O5C  C4C  C6C  negativ
 AAO  chir_16  C1H  N4C  C2H  C6H  positiv
 AAO  chir_17  C2H  O2H  C1H  C3H  negativ
 AAO  chir_18  C3H  O3H  C2H  C4H  positiv
 AAO  chir_19  C4H  O4H  C3H  C5H  negativ
 AAO  chir_20  C1G  C2G  O1G  O5G  negativ
 AAO  chir_21  C2G  O2G  C1G  C3G  negativ
 AAO  chir_22  C3G  O3G  C2G  C4G  positiv
 AAO  chir_23  C4G  O4G  C5G  C3G  positiv
 AAO  chir_24  C5G  O5G  C4G  C6G  negativ
 AAO  chir_25  C1T  C2T  O1T  O5T  negativ
 AAO  chir_26  C2T  O2T  C1T  C3T  negativ
 AAO  chir_27  C3T  O3T  C2T  C4T  positiv
 AAO  chir_28  C4T  O1G  C5T  C3T  positiv
 AAO  chir_29  C5T  O5T  C4T  C6T  negativ

