# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 04:22:44 2020
#   Inital geometry file: a 238 line input string
#   Ligand name: (1S,3S)-3-ethyl-3,10,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6R)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-beta-L-arabino-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@@H]3C[C@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5C1
#
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
 AKA  AKA  '(1S,3S)-3-ethyl-3,10,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6R)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-beta-L-arabino-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside'  ligand  105  54  .  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_AKA
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
 AKA  O15   O  O     0  -0.391  -12.6502  -0.9627  -0.3752
 AKA  C42   C  C     0   0.406  -11.4715  -1.2258  -0.3435
 AKA  C40   C  CH2   0  -0.584  -10.9234  -2.4669   0.3123
 AKA  C38   C  CH2   0  -0.490   -9.6176  -2.2116   1.0641
 AKA  C39   C  CH1   0  -0.070  -10.4227  -0.3532  -1.0261
 AKA  C41   C  CH3   0  -0.678  -10.9372   1.0052  -1.4442
 AKA  O14   O  O2    0  -0.483   -9.3220  -0.1747  -0.1575
 AKA  C37   C  CH1   0   0.310   -8.6844  -1.3811   0.2087
 AKA  O13   O  O2    0  -0.508   -7.5602  -1.0542   0.9374
 AKA  C35   C  CH1   0   0.037   -6.3804  -0.7885   0.2025
 AKA  C34   C  CH1   0   0.011   -5.7154   0.4731   0.7708
 AKA  C36   C  CH3   0  -0.669   -6.5661   1.7147   0.6059
 AKA  O11   O  O2    0  -0.487   -4.4873   0.6995   0.1101
 AKA  C33   C  CH1   0   0.040   -5.4358  -1.9773   0.3144
 AKA  O12   O  OH1   0  -0.666   -6.0489  -3.0847  -0.3034
 AKA  C32   C  CH2   0  -0.534   -4.0914  -1.6319  -0.3120
 AKA  C31   C  CH1   0   0.322   -3.5560  -0.3465   0.2875
 AKA  O4'   O  O2    0  -0.500   -2.3979   0.0082  -0.3671
 AKA  C4'   C  CH1   0   0.001   -1.4373   0.7475   0.3601
 AKA  C5'   C  CH1   0   0.013   -0.8146   1.7824  -0.5705
 AKA  C6'   C  CH3   0  -0.681   -1.8294   2.7401  -1.1581
 AKA  O5'   O  O2    0  -0.507   -0.1499   1.1432  -1.6532
 AKA  C3'   C  CH1   0  -0.035   -0.3451  -0.1945   0.8858
 AKA  N3'   N  NT    0  -0.411   -0.9010  -1.1649   1.8225
 AKA  C8'   C  CH3   0  -0.526   -0.1308  -2.3816   1.9694
 AKA  C7'   C  CH3   0  -0.534   -1.1264  -0.5629   3.1198
 AKA  C2'   C  CH2   0  -0.511    0.3335  -0.8312  -0.3225
 AKA  C1'   C  CH1   0   0.283    0.8491   0.2325  -1.2812
 AKA  O7    O  O2    0  -0.492    1.9315   0.8572  -0.6649
 AKA  C7    C  CH1   0   0.002    2.8367   1.5556  -1.4980
 AKA  C8    C  CH2   0  -0.463    2.5624   3.0525  -1.5811
 AKA  C9    C  CT    0   0.203    3.0388   3.8426  -0.3694
 AKA  O9    O  OH1   0  -0.663    2.4024   3.2933   0.7695
 AKA  C13   C  CH2   0  -0.424    2.6737   5.3211  -0.5485
 AKA  C14   C  CH3   0  -0.717    3.0773   6.2311   0.6053
 AKA  C20   C  CR6   0  -0.028    4.2119   1.2575  -0.9513
 AKA  C19   C  CR6   0   0.128    4.9862   2.2248  -0.3338
 AKA  C10   C  CH2   0  -0.561    4.5521   3.6601  -0.2667
 AKA  C11   C  CR16  0  -0.415    6.2265   1.8813   0.2247
 AKA  C18   C  CR66  0  -0.033    6.6928   0.5896   0.1634
 AKA  C17   C  CR66  0  -0.189    5.9337  -0.4109  -0.4737
 AKA  C6    C  CR6   0   0.393    4.6889  -0.0669  -1.0313
 AKA  O6    O  OH1   0  -0.605    3.9273  -0.9515  -1.6563
 AKA  C12   C  CR6   0   0.313    7.9996   0.2665   0.7820
 AKA  O3    O  O     0  -0.372    8.6611   1.1215   1.3339
 AKA  C15   C  CR66  0  -0.041    8.4759  -1.1371   0.7085
 AKA  C1    C  CR16  0  -0.327    9.6872  -1.4606   1.2878
 AKA  C2    C  CR16  0  -0.238   10.1451  -2.7768   1.2274
 AKA  C3    C  CR16  0  -0.344    9.4081  -3.7554   0.5980
 AKA  C16   C  CR66  0  -0.176    7.7025  -2.1189   0.0590
 AKA  C5    C  CR6   0   0.465    6.4215  -1.7764  -0.5498
 AKA  O5    O  O     0  -0.532    5.7537  -2.6547  -1.1282
 AKA  C4    C  CR6   0   0.378    8.1790  -3.4432   0.0036
 AKA  O4    O  OH1   0  -0.616    7.5189  -4.4301  -0.5895
 AKA  H401  H  HCH2  0   0.276  -10.7402  -3.1826  -0.4991
 AKA  H402  H  HCH2  0   0.277  -11.6784  -2.9126   0.9598
 AKA  H381  H  HCH2  0   0.255   -9.1439  -3.1604   1.3204
 AKA  H382  H  HCH2  0   0.246   -9.8211  -1.6789   1.9968
 AKA  H39   H  HCH1  0   0.243  -10.1036  -0.9117  -1.9245
 AKA  H411  H  HCH3  0   0.234  -11.3080   1.5733  -0.5909
 AKA  H412  H  HCH3  0   0.246  -10.1381   1.5749  -1.9169
 AKA  H413  H  HCH3  0   0.238  -11.7464   0.9033  -2.1644
 AKA  H37   H  HCH1  0   0.195   -8.4208  -1.9362  -0.7068
 AKA  H35   H  HCH1  0   0.226   -6.6084  -0.6103  -0.8581
 AKA  H34   H  HCH1  0   0.204   -5.5346   0.3059   1.8462
 AKA  H361  H  HCH3  0   0.236   -7.5072   1.6123   1.1414
 AKA  H362  H  HCH3  0   0.234   -6.0434   2.5842   1.0049
 AKA  H363  H  HCH3  0   0.222   -6.7963   1.9009  -0.4441
 AKA  H33   H  HCH1  0   0.204   -5.2793  -2.1733   1.3867
 AKA  H12   H  HOH1  0   0.452   -5.5395  -3.8721  -0.0882
 AKA  H321  H  HCH2  0   0.234   -4.2056  -1.5095  -1.3939
 AKA  H322  H  HCH2  0   0.250   -3.3716  -2.4361  -0.1370
 AKA  H31   H  HCH1  0   0.191   -3.3833  -0.4899   1.3656
 AKA  H4'   H  HCH1  0   0.240   -1.9073   1.2947   1.1869
 AKA  H5'   H  HCH1  0   0.232   -0.0921   2.3580   0.0234
 AKA  H6'1  H  HCH3  0   0.227   -2.3658   3.2526  -0.3597
 AKA  H6'2  H  HCH3  0   0.229   -1.3352   3.4974  -1.7683
 AKA  H6'3  H  HCH3  0   0.229   -2.5628   2.2238  -1.7756
 AKA  H3'   H  HCH1  0   0.207    0.4052   0.4341   1.3973
 AKA  H8'1  H  HCH3  0   0.190    0.9060  -2.2177   2.3028
 AKA  H8'2  H  HCH3  0   0.234   -0.6143  -3.0157   2.7139
 AKA  H8'3  H  HCH3  0   0.238   -0.1027  -2.9485   1.0405
 AKA  H7'1  H  HCH3  0   0.229   -1.7627   0.3189   3.0419
 AKA  H7'2  H  HCH3  0   0.234   -1.6388  -1.2693   3.7741
 AKA  H7'3  H  HCH3  0   0.198   -0.1943  -0.2526   3.6182
 AKA  H2'1  H  HCH2  0   0.242   -0.3709  -1.4760  -0.8530
 AKA  H2'2  H  HCH2  0   0.254    1.1782  -1.4514  -0.0237
 AKA  H1'   H  HCH1  0   0.222    1.1661  -0.2357  -2.2217
 AKA  H7    H  HCH1  0   0.234    2.7718   1.1576  -2.5202
 AKA  H81   H  HCH2  0   0.260    1.4991   3.2173  -1.7642
 AKA  H82   H  HCH2  0   0.244    3.0870   3.4405  -2.4596
 AKA  HO9   H  HOH1  0   0.439    2.7551   3.7309   1.5518
 AKA  H131  H  HCH2  0   0.224    1.5914   5.3863  -0.7011
 AKA  H132  H  HCH2  0   0.217    3.1353   5.6842  -1.4708
 AKA  H141  H  HCH3  0   0.234    2.7431   7.2513   0.4140
 AKA  H142  H  HCH3  0   0.229    2.6251   5.9235   1.5498
 AKA  H143  H  HCH3  0   0.256    4.1578   6.2666   0.7452
 AKA  H101  H  HCH2  0   0.290    5.0356   4.2038  -1.0854
 AKA  H102  H  HCH2  0   0.293    4.9397   4.1044   0.6535
 AKA  H11   H  HCR6  0   0.309    6.8127   2.6458   0.7171
 AKA  HO6   H  HOH1  0   0.495    4.3863  -1.8209  -1.6430
 AKA  H1    H  HCR6  0   0.305   10.2756  -0.7020   1.7842
 AKA  H2    H  HCR6  0   0.300   11.0927  -3.0356   1.6798
 AKA  H3    H  HCR6  0   0.303    9.7664  -4.7759   0.5538
 AKA  HO4   H  HOH1  0   0.495    6.6849  -4.0682  -0.9597

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
 AKA  O15  C42   double    1.208  0.020  1.208
 AKA  C42  C40   single    1.507  0.020  1.507
 AKA  C42  C39   single    1.526  0.020  1.526
 AKA  C40  C38   single    1.528  0.020  1.528
 AKA  C40  H401  single    0.970  0.020  1.090
 AKA  C40  H402  single    0.970  0.020  1.090
 AKA  C38  C37   single    1.514  0.020  1.514
 AKA  C38  H381  single    0.970  0.020  1.090
 AKA  C38  H382  single    0.970  0.020  1.090
 AKA  C39  C41   single    1.512  0.020  1.512
 AKA  C39  O14   single    1.414  0.020  1.414
 AKA  C39  H39   single    0.970  0.020  1.090
 AKA  C41  H411  single    0.970  0.020  1.090
 AKA  C41  H412  single    0.970  0.020  1.090
 AKA  C41  H413  single    0.970  0.020  1.090
 AKA  O14  C37   single    1.413  0.020  1.413
 AKA  C37  O13   single    1.379  0.020  1.379
 AKA  C37  H37   single    0.970  0.020  1.090
 AKA  O13  C35   single    1.415  0.020  1.415
 AKA  C35  C34   single    1.535  0.020  1.535
 AKA  C35  C33   single    1.523  0.020  1.523
 AKA  C35  H35   single    0.970  0.020  1.090
 AKA  C34  C36   single    1.514  0.020  1.514
 AKA  C34  O11   single    1.413  0.020  1.413
 AKA  C34  H34   single    0.970  0.020  1.090
 AKA  C36  H361  single    0.970  0.020  1.090
 AKA  C36  H362  single    0.970  0.020  1.090
 AKA  C36  H363  single    0.970  0.020  1.090
 AKA  O11  C31   single    1.412  0.020  1.412
 AKA  C33  O12   single    1.409  0.020  1.409
 AKA  C33  C32   single    1.523  0.020  1.523
 AKA  C33  H33   single    0.970  0.020  1.090
 AKA  O12  H12   single    0.850  0.020  0.980
 AKA  C32  C31   single    1.516  0.020  1.516
 AKA  C32  H321  single    0.970  0.020  1.090
 AKA  C32  H322  single    0.970  0.020  1.090
 AKA  C31  O4'   single    1.377  0.020  1.377
 AKA  C31  H31   single    0.970  0.020  1.090
 AKA  O4'  C4'   single    1.414  0.020  1.414
 AKA  C4'  C5'   single    1.525  0.020  1.525
 AKA  C4'  C3'   single    1.535  0.020  1.535
 AKA  C4'  H4'   single    0.970  0.020  1.090
 AKA  C5'  C6'   single    1.514  0.020  1.514
 AKA  C5'  O5'   single    1.422  0.020  1.422
 AKA  C5'  H5'   single    0.970  0.020  1.090
 AKA  C6'  H6'1  single    0.970  0.020  1.090
 AKA  C6'  H6'2  single    0.970  0.020  1.090
 AKA  C6'  H6'3  single    0.970  0.020  1.090
 AKA  O5'  C1'   single    1.402  0.020  1.402
 AKA  C3'  N3'   single    1.459  0.020  1.459
 AKA  C3'  C2'   single    1.525  0.020  1.525
 AKA  C3'  H3'   single    0.970  0.020  1.090
 AKA  N3'  C8'   single    1.447  0.020  1.447
 AKA  N3'  C7'   single    1.448  0.020  1.448
 AKA  C8'  H8'1  single    0.970  0.020  1.090
 AKA  C8'  H8'2  single    0.970  0.020  1.090
 AKA  C8'  H8'3  single    0.970  0.020  1.090
 AKA  C7'  H7'1  single    0.970  0.020  1.090
 AKA  C7'  H7'2  single    0.970  0.020  1.090
 AKA  C7'  H7'3  single    0.970  0.020  1.090
 AKA  C2'  C1'   single    1.522  0.020  1.522
 AKA  C2'  H2'1  single    0.970  0.020  1.090
 AKA  C2'  H2'2  single    0.970  0.020  1.090
 AKA  C1'  O7    single    1.393  0.020  1.393
 AKA  C1'  H1'   single    0.970  0.020  1.090
 AKA  O7   C7    single    1.415  0.020  1.415
 AKA  C7   C8    single    1.524  0.020  1.524
 AKA  C7   C20   single    1.510  0.020  1.510
 AKA  C7   H7    single    0.970  0.020  1.090
 AKA  C8   C9    single    1.523  0.020  1.523
 AKA  C8   H81   single    0.970  0.020  1.090
 AKA  C8   H82   single    0.970  0.020  1.090
 AKA  C9   O9    single    1.416  0.020  1.416
 AKA  C9   C13   single    1.533  0.020  1.533
 AKA  C9   C10   single    1.528  0.020  1.528
 AKA  O9   HO9   single    0.850  0.020  0.980
 AKA  C13  C14   single    1.524  0.020  1.524
 AKA  C13  H131  single    0.970  0.020  1.090
 AKA  C13  H132  single    0.970  0.020  1.090
 AKA  C14  H141  single    0.970  0.020  1.090
 AKA  C14  H142  single    0.970  0.020  1.090
 AKA  C14  H143  single    0.970  0.020  1.090
 AKA  C20  C19   aromatic  1.384  0.020  1.384
 AKA  C20  C6    aromatic  1.410  0.020  1.410
 AKA  C19  C10   single    1.501  0.020  1.501
 AKA  C19  C11   aromatic  1.403  0.020  1.403
 AKA  C10  H101  single    0.970  0.020  1.090
 AKA  C10  H102  single    0.970  0.020  1.090
 AKA  C11  C18   aromatic  1.375  0.020  1.375
 AKA  C11  H11   single    0.930  0.020  1.080
 AKA  C18  C17   aromatic  1.408  0.020  1.408
 AKA  C18  C12   single    1.482  0.020  1.482
 AKA  C17  C6    aromatic  1.407  0.020  1.407
 AKA  C17  C5    single    1.452  0.020  1.452
 AKA  C6   O6    single    1.324  0.020  1.324
 AKA  O6   HO6   single    0.850  0.020  0.980
 AKA  C12  O3    double    1.214  0.020  1.214
 AKA  C12  C15   single    1.484  0.020  1.484
 AKA  C15  C1    aromatic  1.381  0.020  1.381
 AKA  C15  C16   aromatic  1.409  0.020  1.409
 AKA  C1   C2    aromatic  1.395  0.020  1.395
 AKA  C1   H1    single    0.930  0.020  1.080
 AKA  C2   C3    aromatic  1.377  0.020  1.377
 AKA  C2   H2    single    0.930  0.020  1.080
 AKA  C3   C4    aromatic  1.400  0.020  1.400
 AKA  C3   H3    single    0.930  0.020  1.080
 AKA  C16  C5    single    1.459  0.020  1.459
 AKA  C16  C4    aromatic  1.409  0.020  1.409
 AKA  C5   O5    double    1.246  0.020  1.246
 AKA  C4   O4    single    1.327  0.020  1.327
 AKA  O4   HO4   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
 AKA  C39   C42  C40   114.56  3.000
 AKA  C39   C42  O15   122.30  3.000
 AKA  C40   C42  O15   123.07  3.000
 AKA  H402  C40  H401  106.75  3.000
 AKA  H402  C40  C38   111.59  3.000
 AKA  H401  C40  C38   109.28  3.000
 AKA  H402  C40  C42   110.08  3.000
 AKA  H401  C40  C42   106.03  3.000
 AKA  C38   C40  C42   112.79  3.000
 AKA  H382  C38  H381  107.71  3.000
 AKA  H382  C38  C37   109.24  3.000
 AKA  H381  C38  C37   110.01  3.000
 AKA  H382  C38  C40   110.00  3.000
 AKA  H381  C38  C40   109.95  3.000
 AKA  C37   C38  C40   109.90  3.000
 AKA  H39   C39  O14   109.79  3.000
 AKA  H39   C39  C41   109.13  3.000
 AKA  O14   C39  C41   108.76  3.000
 AKA  H39   C39  C42   105.86  3.000
 AKA  O14   C39  C42   109.43  3.000
 AKA  C41   C39  C42   113.81  3.000
 AKA  H413  C41  H412  107.89  3.000
 AKA  H413  C41  H411  108.30  3.000
 AKA  H412  C41  H411  108.46  3.000
 AKA  H413  C41  C39   110.61  3.000
 AKA  H412  C41  C39   109.90  3.000
 AKA  H411  C41  C39   111.57  3.000
 AKA  C37   O14  C39   113.76  3.000
 AKA  H37   C37  O13   111.30  3.000
 AKA  H37   C37  O14   108.82  3.000
 AKA  O13   C37  O14   107.60  3.000
 AKA  H37   C37  C38   109.89  3.000
 AKA  O13   C37  C38   109.50  3.000
 AKA  O14   C37  C38   109.67  3.000
 AKA  C35   O13  C37   116.73  3.000
 AKA  H35   C35  C33   109.04  3.000
 AKA  H35   C35  C34   108.29  3.000
 AKA  C33   C35  C34   110.23  3.000
 AKA  H35   C35  O13   111.01  3.000
 AKA  C33   C35  O13   109.42  3.000
 AKA  C34   C35  O13   108.86  3.000
 AKA  H34   C34  O11   109.73  3.000
 AKA  H34   C34  C36   108.82  3.000
 AKA  O11   C34  C36   107.82  3.000
 AKA  H34   C34  C35   107.90  3.000
 AKA  O11   C34  C35   109.58  3.000
 AKA  C36   C34  C35   112.97  3.000
 AKA  H363  C36  H362  108.50  3.000
 AKA  H363  C36  H361  107.90  3.000
 AKA  H362  C36  H361  108.04  3.000
 AKA  H363  C36  C34   111.31  3.000
 AKA  H362  C36  C34   110.17  3.000
 AKA  H361  C36  C34   110.81  3.000
 AKA  C31   O11  C34   113.32  3.000
 AKA  H33   C33  C32   108.39  3.000
 AKA  H33   C33  O12   110.43  3.000
 AKA  C32   C33  O12   112.47  3.000
 AKA  H33   C33  C35   107.38  3.000
 AKA  C32   C33  C35   109.90  3.000
 AKA  O12   C33  C35   108.16  3.000
 AKA  H12   O12  C33   108.35  3.000
 AKA  H322  C32  H321  108.00  3.000
 AKA  H322  C32  C31   109.13  3.000
 AKA  H321  C32  C31   109.44  3.000
 AKA  H322  C32  C33   110.40  3.000
 AKA  H321  C32  C33   109.87  3.000
 AKA  C31   C32  C33   109.97  3.000
 AKA  H31   C31  O4'   111.54  3.000
 AKA  H31   C31  C32   109.40  3.000
 AKA  O4'   C31  C32   109.12  3.000
 AKA  H31   C31  O11   108.84  3.000
 AKA  O4'   C31  O11   107.72  3.000
 AKA  C32   C31  O11   110.22  3.000
 AKA  C4'   O4'  C31   117.50  3.000
 AKA  H4'   C4'  C3'   110.65  3.000
 AKA  H4'   C4'  C5'   107.23  3.000
 AKA  C3'   C4'  C5'   109.57  3.000
 AKA  H4'   C4'  O4'   110.95  3.000
 AKA  C3'   C4'  O4'   109.80  3.000
 AKA  C5'   C4'  O4'   108.57  3.000
 AKA  H5'   C5'  O5'   109.86  3.000
 AKA  H5'   C5'  C6'   108.62  3.000
 AKA  O5'   C5'  C6'   107.59  3.000
 AKA  H5'   C5'  C4'   107.12  3.000
 AKA  O5'   C5'  C4'   110.51  3.000
 AKA  C6'   C5'  C4'   113.11  3.000
 AKA  H6'3  C6'  H6'2  108.48  3.000
 AKA  H6'3  C6'  H6'1  107.87  3.000
 AKA  H6'2  C6'  H6'1  107.83  3.000
 AKA  H6'3  C6'  C5'   111.82  3.000
 AKA  H6'2  C6'  C5'   110.65  3.000
 AKA  H6'1  C6'  C5'   110.06  3.000
 AKA  C1'   O5'  C5'   115.02  3.000
 AKA  H3'   C3'  C2'   107.59  3.000
 AKA  H3'   C3'  N3'   109.88  3.000
 AKA  C2'   C3'  N3'   113.61  3.000
 AKA  H3'   C3'  C4'   107.02  3.000
 AKA  C2'   C3'  C4'   107.55  3.000
 AKA  N3'   C3'  C4'   110.91  3.000
 AKA  C7'   N3'  C8'   109.96  3.000
 AKA  C7'   N3'  C3'   110.98  3.000
 AKA  C8'   N3'  C3'   114.94  3.000
 AKA  H8'3  C8'  H8'2  106.92  3.000
 AKA  H8'3  C8'  H8'1  108.15  3.000
 AKA  H8'2  C8'  H8'1  107.28  3.000
 AKA  H8'3  C8'  N3'   111.40  3.000
 AKA  H8'2  C8'  N3'   108.79  3.000
 AKA  H8'1  C8'  N3'   113.99  3.000
 AKA  H7'3  C7'  H7'2  107.97  3.000
 AKA  H7'3  C7'  H7'1  107.36  3.000
 AKA  H7'2  C7'  H7'1  107.00  3.000
 AKA  H7'3  C7'  N3'   113.01  3.000
 AKA  H7'2  C7'  N3'   109.96  3.000
 AKA  H7'1  C7'  N3'   111.30  3.000
 AKA  H2'2  C2'  H2'1  107.27  3.000
 AKA  H2'2  C2'  C1'   107.93  3.000
 AKA  H2'1  C2'  C1'   108.97  3.000
 AKA  H2'2  C2'  C3'   111.43  3.000
 AKA  H2'1  C2'  C3'   110.14  3.000
 AKA  C1'   C2'  C3'   110.98  3.000
 AKA  H1'   C1'  O7    110.24  3.000
 AKA  H1'   C1'  C2'   109.85  3.000
 AKA  O7    C1'  C2'   107.33  3.000
 AKA  H1'   C1'  O5'   104.80  3.000
 AKA  O7    C1'  O5'   112.31  3.000
 AKA  C2'   C1'  O5'   112.32  3.000
 AKA  C7    O7   C1'   117.25  3.000
 AKA  H7    C7   C20   108.61  3.000
 AKA  H7    C7   C8    107.12  3.000
 AKA  C20   C7   C8    112.19  3.000
 AKA  H7    C7   O7    109.35  3.000
 AKA  C20   C7   O7    105.79  3.000
 AKA  C8    C7   O7    113.69  3.000
 AKA  H82   C8   H81   106.19  3.000
 AKA  H82   C8   C9    107.75  3.000
 AKA  H81   C8   C9    111.09  3.000
 AKA  H82   C8   C7    107.80  3.000
 AKA  H81   C8   C7    109.44  3.000
 AKA  C9    C8   C7    114.20  3.000
 AKA  C10   C9   C13   111.03  3.000
 AKA  C10   C9   O9    110.17  3.000
 AKA  C13   C9   O9    111.17  3.000
 AKA  C10   C9   C8    107.54  3.000
 AKA  C13   C9   C8    109.44  3.000
 AKA  O9    C9   C8    107.35  3.000
 AKA  HO9   O9   C9    108.21  3.000
 AKA  H132  C13  H131  106.25  3.000
 AKA  H132  C13  C14   109.18  3.000
 AKA  H131  C13  C14   109.38  3.000
 AKA  H132  C13  C9    108.55  3.000
 AKA  H131  C13  C9    108.00  3.000
 AKA  C14   C13  C9    115.11  3.000
 AKA  H143  C14  H142  107.99  3.000
 AKA  H143  C14  H141  107.21  3.000
 AKA  H142  C14  H141  106.77  3.000
 AKA  H143  C14  C13   112.28  3.000
 AKA  H142  C14  C13   112.16  3.000
 AKA  H141  C14  C13   110.16  3.000
 AKA  C6    C20  C19   119.50  3.000
 AKA  C6    C20  C7    118.24  3.000
 AKA  C19   C20  C7    122.21  3.000
 AKA  C11   C19  C10   118.16  3.000
 AKA  C11   C19  C20   120.07  3.000
 AKA  C10   C19  C20   121.76  3.000
 AKA  H102  C10  H101  105.72  3.000
 AKA  H102  C10  C19   108.90  3.000
 AKA  H101  C10  C19   108.28  3.000
 AKA  H102  C10  C9    111.06  3.000
 AKA  H101  C10  C9    109.13  3.000
 AKA  C19   C10  C9    113.44  3.000
 AKA  H11   C11  C18   120.03  3.000
 AKA  H11   C11  C19   119.16  3.000
 AKA  C18   C11  C19   120.81  3.000
 AKA  C12   C18  C17   120.62  3.000
 AKA  C12   C18  C11   119.05  3.000
 AKA  C17   C18  C11   120.33  3.000
 AKA  C5    C17  C6    120.43  3.000
 AKA  C5    C17  C18   120.72  3.000
 AKA  C6    C17  C18   118.85  3.000
 AKA  O6    C6   C17   122.19  3.000
 AKA  O6    C6   C20   117.37  3.000
 AKA  C17   C6   C20   120.44  3.000
 AKA  HO6   O6   C6    108.41  3.000
 AKA  C15   C12  O3    120.92  3.000
 AKA  C15   C12  C18   117.95  3.000
 AKA  O3    C12  C18   121.13  3.000
 AKA  C16   C15  C1    120.78  3.000
 AKA  C16   C15  C12   120.39  3.000
 AKA  C1    C15  C12   118.83  3.000
 AKA  H1    C1   C2    120.23  3.000
 AKA  H1    C1   C15   120.38  3.000
 AKA  C2    C1   C15   119.39  3.000
 AKA  H2    C2   C3    119.34  3.000
 AKA  H2    C2   C1    119.69  3.000
 AKA  C3    C2   C1    120.97  3.000
 AKA  H3    C3   C4    118.90  3.000
 AKA  H3    C3   C2    120.76  3.000
 AKA  C4    C3   C2    120.34  3.000
 AKA  C4    C16  C5    120.09  3.000
 AKA  C4    C16  C15   119.19  3.000
 AKA  C5    C16  C15   120.72  3.000
 AKA  O5    C5   C16   119.92  3.000
 AKA  O5    C5   C17   120.49  3.000
 AKA  C16   C5   C17   119.59  3.000
 AKA  O4    C4   C16   123.26  3.000
 AKA  O4    C4   C3    117.41  3.000
 AKA  C16   C4   C3    119.33  3.000
 AKA  HO4   O4   C4    108.48  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
 AKA  CONST_01  C18   C11  C19  C20     0.00   0.0  0
 AKA  CONST_02  C18   C17  C6   C20     0.00   0.0  0
 AKA  CONST_03  C17   C6   C20  C19     0.00   0.0  0
 AKA  CONST_04  C17   C18  C11  C19     0.00   0.0  0
 AKA  CONST_05  C6    C20  C19  C11     0.00   0.0  0
 AKA  CONST_06  C6    C17  C18  C11     0.00   0.0  0
 AKA  CONST_07  C3    C2   C1   C15     0.00   0.0  0
 AKA  CONST_08  C3    C4   C16  C15     0.00   0.0  0
 AKA  CONST_09  C4    C16  C15  C1      0.00   0.0  0
 AKA  CONST_10  C4    C3   C2   C1      0.00   0.0  0
 AKA  CONST_11  C16   C15  C1   C2      0.00   0.0  0
 AKA  CONST_12  C16   C4   C3   C2      0.00   0.0  0
 AKA  CONST_13  O6    C6   C20  C7      0.00   0.0  0
 AKA  CONST_14  O6    C6   C20  C19   180.00   0.0  0
 AKA  CONST_15  O6    C6   C17  C18   180.00   0.0  0
 AKA  CONST_16  C5    C17  C6   O6      0.00   0.0  0
 AKA  CONST_17  O4    C4   C16  C15   180.00   0.0  0
 AKA  CONST_18  O4    C4   C3   C2    180.00   0.0  0
 AKA  CONST_19  O4    C4   C16  C5      0.00   0.0  0
 AKA  CONST_20  H11   C11  C19  C20   180.00   0.0  0
 AKA  CONST_21  H1    C1   C15  C12     0.00   0.0  0
 AKA  CONST_22  H2    C2   C1   C15   180.00   0.0  0
 AKA  CONST_23  H3    C3   C2   C1    180.00   0.0  0
 AKA  Var_01    C37   C38  C40  C42   -45.72  30.0  1
 AKA  Var_02    C39   C42  C40  C38    41.93  30.0  1
 AKA  Var_03    C20   C19  C10  C9     24.51  30.0  1
 AKA  Var_04    H8'1  C8'  N3'  C3'    58.35  30.0  3
 AKA  Var_05    H7'1  C7'  N3'  C3'    55.59  30.0  3
 AKA  Var_06    H141  C14  C13  C9   -177.60  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
 AKA  chir_01  C39  C42  C41  O14  negativ
 AKA  chir_02  C37  O13  O14  C38  positiv
 AKA  chir_03  C35  O13  C34  C33  negativ
 AKA  chir_04  C34  O11  C35  C36  positiv
 AKA  chir_05  C33  O12  C32  C35  negativ
 AKA  chir_06  C31  O11  O4'  C32  positiv
 AKA  chir_07  C4'  O4'  C5'  C3'  positiv
 AKA  chir_08  C5'  O5'  C4'  C6'  positiv
 AKA  chir_09  C3'  N3'  C2'  C4'  negativ
 AKA  chir_10  C1'  O5'  O7   C2'  negativ
 AKA  chir_11  C7   O7   C8   C20  negativ
 AKA  chir_12  C9   C10  C13  C8   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
 AKA  plan-1  O15  0.020
 AKA  plan-1  C42  0.020
 AKA  plan-1  C40  0.020
 AKA  plan-1  C39  0.020
 AKA  plan-2  C7   0.020
 AKA  plan-2  C20  0.020
 AKA  plan-2  C19  0.020
 AKA  plan-2  C10  0.020
 AKA  plan-2  C11  0.020
 AKA  plan-2  C18  0.020
 AKA  plan-2  C17  0.020
 AKA  plan-2  C6   0.020
 AKA  plan-2  O6   0.020
 AKA  plan-2  C12  0.020
 AKA  plan-2  O3   0.020
 AKA  plan-2  C15  0.020
 AKA  plan-2  C1   0.020
 AKA  plan-2  C2   0.020
 AKA  plan-2  C3   0.020
 AKA  plan-2  C16  0.020
 AKA  plan-2  C5   0.020
 AKA  plan-2  O5   0.020
 AKA  plan-2  C4   0.020
 AKA  plan-2  O4   0.020
 AKA  plan-2  H11  0.020
 AKA  plan-2  H1   0.020
 AKA  plan-2  H2   0.020
 AKA  plan-2  H3   0.020

