# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul 15 08:50:38 2020
#   Inital geometry file: a 365 line input string
#   Ligand name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@H](NC6=O)C(O)=O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)c(Cl)c2"
#
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
 DVV  DVV  '(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name)'  ligand  152  91  .  2021-08-08  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DVV
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
 DVV  O71   O   OC    -1  -0.618   -2.9367  -2.2398   4.6486
 DVV  C70   C   C      0   0.477   -3.9598  -1.7283   4.1209
 DVV  O80   O   O      0  -0.538   -5.1358  -1.9958   4.3600
 DVV  C69   C   CH1    0  -0.390   -3.6923  -0.6856   2.9968
 DVV  N68   N   NH1    0  -0.622   -4.6992   0.3488   2.9915
 DVV  C56   C   C      0   0.562   -5.6695   0.5184   2.0946
 DVV  O57   O   O      0  -0.497   -5.8555  -0.1948   1.1178
 DVV  C55   C   CH1    0  -0.252   -6.5877   1.7314   2.3477
 DVV  N54   N   NH1    0  -0.659   -6.0399   2.6564   3.3147
 DVV  C45   C   C      0   0.562   -6.5067   2.7851   4.5799
 DVV  O46   O   O      0  -0.442   -7.5132   2.2313   4.9740
 DVV  C44   C   CH1    0  -0.311   -5.6129   3.5434   5.5847
 DVV  N43   N   NH1    0  -0.647   -5.1735   4.8479   5.1412
 DVV  C34   C   C      0   0.564   -5.3636   5.9459   5.9025
 DVV  O35   O   O      0  -0.448   -5.9173   5.9457   6.9849
 DVV  C33   C   CH1    0  -0.245   -4.8824   7.2615   5.2917
 DVV  N32   N   NH1    0  -0.664   -4.1941   7.9962   6.3220
 DVV  C26   C   C      0   0.533   -3.2660   8.9252   6.0281
 DVV  O27   O   O      0  -0.459   -2.8726   9.1211   4.8920
 DVV  C25   C   CH1    0  -0.139   -2.7183   9.7703   7.1862
 DVV  N24   N   NH1    0  -0.651   -2.6082  11.1205   6.6726
 DVV  C12   C   C      0   0.581   -1.9162  12.0957   7.2832
 DVV  O13   O   O      0  -0.470   -1.3122  11.9428   8.3301
 DVV  C11   C   CH1    0  -0.246   -1.9582  13.4426   6.5560
 DVV  N10   N   NH1    0  -0.622   -0.8124  14.2238   6.9205
 DVV  C4    C   C      0   0.544    0.0508  14.7460   6.0294
 DVV  O5    O   O      0  -0.491   -0.0769  14.6262   4.8195
 DVV  C3    C   CH1    0  -0.221    1.2457  15.4869   6.6408
 DVV  N2    N   NH1    0  -0.559    1.5835  16.6859   5.9178
 DVV  C1    C   CH3    0  -0.524    0.5441  17.6951   5.9231
 DVV  C6    C   CH2    0  -0.430    2.4117  14.4944   6.7100
 DVV  C7    C   CH1    0  -0.214    3.6969  14.9811   7.3977
 DVV  C8    C   CH3    0  -0.672    3.4202  15.6759   8.7264
 DVV  C9    C   CH3    0  -0.657    4.5786  15.8435   6.4998
 DVV  C14   C   CH1    0   0.029   -3.2568  14.2257   6.8536
 DVV  O15   O   OH1    0  -0.652   -3.2895  14.4565   8.2313
 DVV  C16   C   CR6    0   0.031   -4.4844  13.4991   6.3448
 DVV  C18   C   CR16   0  -0.288   -5.4279  12.9624   7.2108
 DVV  C20   C   CR16   0  -0.299   -6.5112  12.2483   6.7189
 DVV  C21   C   CR6    0   0.343   -6.6535  12.0535   5.3569
 DVV  O22   O   O2     0  -0.498   -7.6877  11.3075   4.8661
 DVV  C40   C   CR6    0   0.356   -7.4169  10.0069   4.5599
 DVV  C38   C   CR16   0  -0.405   -6.3338   9.3284   5.1018
 DVV  C36   C   CR6    0   0.143   -6.0927   8.0148   4.7456
 DVV  C37   C   CR16   0  -0.370   -6.9446   7.3744   3.8579
 DVV  C39   C   CR6    0   0.325   -8.0399   8.0487   3.3339
 DVV  O66   O   O2     0  -0.481   -8.9028   7.4830   2.4465
 DVV  C65   C   CR6    0   0.324   -8.5305   6.2624   1.9579
 DVV  C63   C   CR16   0  -0.283   -7.5131   6.1602   1.0267
 DVV  C61   C   CR16   0  -0.294   -7.0161   4.9171   0.6713
 DVV  C60   C   CR6    0   0.053   -7.5428   3.7591   1.2321
 DVV  C62   C   CR16   0  -0.248   -8.6374   3.8618   2.0846
 DVV  C64   C   CR6    0  -0.109   -9.1162   5.1060   2.4556
 DVV  CL6   CL  CL     0  -0.090  -10.4100   5.2218   3.5915
 DVV  C58   C   CH1    0   0.009   -6.9022   2.4131   0.9916
 DVV  O59   O   OH1    0  -0.660   -5.7331   2.6042   0.2426
 DVV  C41   C   CR6    0   0.212   -8.2857   9.3790   3.6740
 DVV  O42   O   O2     0  -0.494   -9.3287  10.0401   3.1064
 DVV  C1'   C   CH1    0   0.293  -10.4332  10.2539   3.9343
 DVV  O5'   O   O2     0  -0.493  -10.9585   9.0108   4.2862
 DVV  C5'   C   CH1    0  -0.051  -12.0367   9.1070   5.1993
 DVV  C6'   C   CH2    0  -0.165  -12.3815   7.6899   5.6175
 DVV  O6'   O   OH1    0  -0.662  -11.3136   7.0537   6.2750
 DVV  C4'   C   CH1    0   0.015  -13.2075   9.8365   4.5332
 DVV  O4'   O   OH1    0  -0.656  -14.3125   9.9441   5.3932
 DVV  C3'   C   CH1    0  -0.011  -12.7331  11.1959   4.0244
 DVV  O3'   O   OH1    0  -0.662  -13.7809  11.7939   3.3100
 DVV  C2'   C   CH1    0  -0.052  -11.4759  11.0503   3.1593
 DVV  O2'   O   OH1    0  -0.653  -11.0002  12.2972   2.7237
 DVV  C19   C   CR6    0  -0.086   -5.7239  12.6091   4.4835
 DVV  CL2   CL  CL     0  -0.083   -5.9116  12.3687   2.7880
 DVV  C17   C   CR16   0  -0.281   -4.6564  13.3414   4.9724
 DVV  C28   C   CH2    0  -0.645   -3.5337   9.7232   8.4792
 DVV  C29   C   C      0   0.500   -3.3375   8.4265   9.2444
 DVV  O30   O   O      0  -0.469   -2.2446   7.8869   9.3162
 DVV  N31   N   NH2    0  -0.795   -4.4452   7.9310   9.8147
 DVV  C47   C   CR6    0   0.147   -4.5078   2.5789   5.9573
 DVV  C49   C   CR16   0  -0.285   -4.5850   1.8441   7.1362
 DVV  C51   C   CR16   0  -0.320   -3.7410   0.7702   7.3602
 DVV  C52   C   CR6    0   0.343   -2.8374   0.3556   6.3805
 DVV  O53   O   OH1    0  -0.669   -2.1127  -0.7534   6.5772
 DVV  C50   C   CR6    0  -0.203   -2.7186   1.1108   5.2023
 DVV  C48   C   CR16   0  -0.376   -3.5184   2.2396   5.0429
 DVV  C73   C   C      0  -0.104   -1.8310   0.6893   4.0877
 DVV  C75   C   C      0   0.353   -0.5083   1.1409   4.0664
 DVV  O79   O   OH1    0  -0.619   -0.0144   1.9261   5.0420
 DVV  C76   C   C1     0  -0.443    0.3564   0.8009   3.0329
 DVV  C77   C   C      0   0.391   -0.1075   0.0002   2.0004
 DVV  O78   O   OH1    0  -0.633    0.7540  -0.3085   1.0128
 DVV  C74   C   C1     0  -0.499   -1.4245  -0.4552   2.0042
 DVV  C72   C   C      0   0.242   -2.2853  -0.1209   3.0393
 DVV  H69   H   HCH1   0   0.295   -3.7993  -1.2340   2.0567
 DVV  H68   H   HNH1   0   0.429   -4.7154   0.9476   3.7979
 DVV  H55   H   HCH1   0   0.318   -7.5192   1.3391   2.7611
 DVV  H54   H   HNH1   0   0.400   -5.2407   3.1939   3.0161
 DVV  H44   H   HCH1   0   0.320   -6.2424   3.7101   6.4569
 DVV  H43   H   HNH1   0   0.421   -4.5434   4.9274   4.3576
 DVV  H33   H   HCH1   0   0.317   -4.1821   7.0791   4.4737
 DVV  H32   H   HNH1   0   0.411   -4.5764   7.9064   7.2515
 DVV  H25   H   HCH1   0   0.310   -1.7150   9.3830   7.3981
 DVV  H24   H   HNH1   0   0.404   -2.9577  11.2966   5.7440
 DVV  H11   H   HCH1   0   0.302   -1.9075  13.2737   5.4790
 DVV  H10   H   HNH1   0   0.401   -0.6414  14.3667   7.9036
 DVV  H3    H   HCH1   0   0.247    0.9818  15.7842   7.6620
 DVV  HN2   H   HNH1   0   0.343    1.8386  16.4522   4.9666
 DVV  H11A  H   HCH3   0   0.236    0.8842  18.5692   5.3682
 DVV  H12   H   HCH3   0   0.224    0.3488  18.0151   6.9482
 DVV  H13   H   HCH3   0   0.197   -0.4131  17.3807   5.4866
 DVV  H61A  H   HCH2   0   0.232    2.6532  14.1526   5.6978
 DVV  H62A  H   HCH2   0   0.237    2.0532  13.6110   7.2481
 DVV  H7    H   HCH1   0   0.219    4.2636  14.0696   7.6193
 DVV  H81   H   HCH3   0   0.229    4.3503  15.8580   9.2676
 DVV  H82   H   HCH3   0   0.223    2.7743  15.0755   9.3708
 DVV  H83   H   HCH3   0   0.220    2.9378  16.6441   8.5765
 DVV  H91   H   HCH3   0   0.227    4.0932  16.7890   6.2644
 DVV  H92   H   HCH3   0   0.216    5.5310  16.0596   6.9883
 DVV  H93   H   HCH3   0   0.216    4.7985  15.3363   5.5581
 DVV  H14   H   HCH1   0   0.263   -3.1655  15.1672   6.2950
 DVV  H15   H   HOH1   0   0.467   -3.8961  15.1821   8.4125
 DVV  H18   H   HCR6   0   0.270   -5.3178  13.0789   8.2799
 DVV  H20   H   HCR6   0   0.292   -7.2392  11.8210   7.3970
 DVV  H38   H   HCR6   0   0.248   -5.6912   9.8331   5.8068
 DVV  H37   H   HCR6   0   0.269   -6.7515   6.3479   3.5804
 DVV  H63   H   HCR6   0   0.292   -7.0684   7.0612   0.6232
 DVV  H61   H   HCR6   0   0.272   -6.1901   4.8662  -0.0216
 DVV  H62   H   HCR6   0   0.287   -9.0932   2.9792   2.5148
 DVV  H58   H   HCH1   0   0.268   -7.6099   1.7661   0.4618
 DVV  H59   H   HOH1   0   0.465   -5.5155   1.7725  -0.1911
 DVV  H1'   H   HCH1   0   0.211  -10.1380  10.8019   4.8455
 DVV  H5'   H   HCH1   0   0.227  -11.7189   9.6750   6.0905
 DVV  H6'1  H   HCH2   0   0.201  -12.7137   7.1274   4.7337
 DVV  H6'2  H   HCH2   0   0.236  -13.2176   7.7189   6.3153
 DVV  H6'   H   HOH1   0   0.436  -10.5695   7.0101   5.6661
 DVV  H4'   H   HCH1   0   0.245  -13.5459   9.2404   3.6770
 DVV  H1    H   HOH1   0   0.448  -14.0697  10.4917   6.1485
 DVV  H3'   H   HCH1   0   0.206  -12.4610  11.8065   4.9057
 DVV  H2    H   HOH1   0   0.452  -13.4747  12.6471   2.9841
 DVV  H2'   H   HCH1   0   0.255  -11.7339  10.4879   2.2551
 DVV  H4    H   HOH1   0   0.450  -10.7278  12.8212   3.4861
 DVV  H17   H   HCR6   0   0.288   -3.9494  13.7760   4.2756
 DVV  H281  H   HCH2   0   0.270   -4.5875   9.9450   8.2922
 DVV  H282  H   HCH2   0   0.326   -3.1735  10.5171   9.1366
 DVV  H311  H   HNH2   0   0.414   -5.3112   8.4427   9.8264
 DVV  H312  H   HNH2   0   0.408   -4.3887   7.1157  10.4048
 DVV  H49   H   HCR6   0   0.267   -5.3384   2.0875   7.8760
 DVV  H51   H   HCR6   0   0.268   -3.8229   0.1998   8.2770
 DVV  H53   H   HOH1   0   0.483   -2.2432  -1.3547   5.7846
 DVV  H48   H   HCR6   0   0.277   -3.3873   2.8158   4.1336
 DVV  H79   H   HOH1   0   0.478   -0.6991   2.1222   5.6945
 DVV  H76   H   H      0   0.269    1.3776   1.1621   3.0353
 DVV  H78   H   HOH1   0   0.476    0.3201  -0.8602   0.3526
 DVV  H74   H   H      0   0.265   -1.7772  -1.0838   1.1931

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
 DVV  O71  C70   deloc     1.260  0.020  1.260
 DVV  C70  O80   deloc     1.230  0.020  1.230
 DVV  C70  C69   single    1.556  0.020  1.556
 DVV  C69  N68   single    1.444  0.020  1.444
 DVV  C69  C72   single    1.517  0.020  1.517
 DVV  C69  H69   single    0.970  0.020  1.090
 DVV  N68  C56   single    1.332  0.020  1.332
 DVV  N68  H68   single    0.860  0.020  1.020
 DVV  C56  O57   double    1.224  0.020  1.224
 DVV  C56  C55   single    1.542  0.020  1.542
 DVV  C55  N54   single    1.446  0.020  1.446
 DVV  C55  C58   single    1.550  0.020  1.550
 DVV  C55  H55   single    0.970  0.020  1.090
 DVV  N54  C45   single    1.355  0.020  1.355
 DVV  N54  H54   single    0.860  0.020  1.020
 DVV  C45  O46   double    1.215  0.020  1.215
 DVV  C45  C44   single    1.544  0.020  1.544
 DVV  C44  N43   single    1.446  0.020  1.446
 DVV  C44  C47   single    1.513  0.020  1.513
 DVV  C44  H44   single    0.970  0.020  1.090
 DVV  N43  C34   single    1.350  0.020  1.350
 DVV  N43  H43   single    0.860  0.020  1.020
 DVV  C34  O35   double    1.216  0.020  1.216
 DVV  C34  C33   single    1.528  0.020  1.528
 DVV  C33  N32   single    1.441  0.020  1.441
 DVV  C33  C36   single    1.527  0.020  1.527
 DVV  C33  H33   single    0.970  0.020  1.090
 DVV  N32  C26   single    1.346  0.020  1.346
 DVV  N32  H32   single    0.860  0.020  1.020
 DVV  C26  O27   double    1.218  0.020  1.218
 DVV  C26  C25   single    1.535  0.020  1.535
 DVV  C25  N24   single    1.449  0.020  1.449
 DVV  C25  C28   single    1.529  0.020  1.529
 DVV  C25  H25   single    0.970  0.020  1.090
 DVV  N24  C12   single    1.343  0.020  1.343
 DVV  N24  H24   single    0.860  0.020  1.020
 DVV  C12  O13   double    1.218  0.020  1.218
 DVV  C12  C11   single    1.531  0.020  1.531
 DVV  C11  N10   single    1.434  0.020  1.434
 DVV  C11  C14   single    1.545  0.020  1.545
 DVV  C11  H11   single    0.970  0.020  1.090
 DVV  N10  C4    single    1.346  0.020  1.346
 DVV  N10  H10   single    0.860  0.020  1.020
 DVV  C4   O5    double    1.222  0.020  1.222
 DVV  C4   C3    single    1.533  0.020  1.533
 DVV  C3   N2    single    1.440  0.020  1.440
 DVV  C3   C6    single    1.533  0.020  1.533
 DVV  C3   H3    single    0.970  0.020  1.090
 DVV  N2   C1    single    1.449  0.020  1.449
 DVV  N2   HN2   single    0.890  0.020  1.040
 DVV  C1   H11A  single    0.970  0.020  1.090
 DVV  C1   H12   single    0.970  0.020  1.090
 DVV  C1   H13   single    0.970  0.020  1.090
 DVV  C6   C7    single    1.537  0.020  1.537
 DVV  C6   H61A  single    0.970  0.020  1.090
 DVV  C6   H62A  single    0.970  0.020  1.090
 DVV  C7   C8    single    1.525  0.020  1.525
 DVV  C7   C9    single    1.526  0.020  1.526
 DVV  C7   H7    single    0.970  0.020  1.090
 DVV  C8   H81   single    0.970  0.020  1.090
 DVV  C8   H82   single    0.970  0.020  1.090
 DVV  C8   H83   single    0.970  0.020  1.090
 DVV  C9   H91   single    0.970  0.020  1.090
 DVV  C9   H92   single    0.970  0.020  1.090
 DVV  C9   H93   single    0.970  0.020  1.090
 DVV  C14  O15   single    1.397  0.020  1.397
 DVV  C14  C16   single    1.515  0.020  1.515
 DVV  C14  H14   single    0.970  0.020  1.090
 DVV  O15  H15   single    0.850  0.020  0.980
 DVV  C16  C18   aromatic  1.389  0.020  1.389
 DVV  C16  C17   aromatic  1.392  0.020  1.392
 DVV  C18  C20   aromatic  1.388  0.020  1.388
 DVV  C18  H18   single    0.930  0.020  1.080
 DVV  C20  C21   aromatic  1.383  0.020  1.383
 DVV  C20  H20   single    0.930  0.020  1.080
 DVV  C21  O22   single    1.366  0.020  1.366
 DVV  C21  C19   aromatic  1.391  0.020  1.391
 DVV  O22  C40   single    1.363  0.020  1.363
 DVV  C40  C38   aromatic  1.388  0.020  1.388
 DVV  C40  C41   single    1.391  0.020  1.391
 DVV  C38  C36   aromatic  1.382  0.020  1.382
 DVV  C38  H38   single    0.930  0.020  1.080
 DVV  C36  C37   aromatic  1.387  0.020  1.387
 DVV  C37  C39   aromatic  1.389  0.020  1.389
 DVV  C37  H37   single    0.930  0.020  1.080
 DVV  C39  O66   single    1.361  0.020  1.361
 DVV  C39  C41   single    1.395  0.020  1.395
 DVV  O66  C65   single    1.366  0.020  1.366
 DVV  C65  C63   aromatic  1.383  0.020  1.383
 DVV  C65  C64   aromatic  1.389  0.020  1.389
 DVV  C63  C61   aromatic  1.385  0.020  1.385
 DVV  C63  H63   single    0.930  0.020  1.080
 DVV  C61  C60   aromatic  1.390  0.020  1.390
 DVV  C61  H61   single    0.930  0.020  1.080
 DVV  C60  C62   aromatic  1.391  0.020  1.391
 DVV  C60  C58   single    1.510  0.020  1.510
 DVV  C62  C64   aromatic  1.384  0.020  1.384
 DVV  C62  H62   single    0.930  0.020  1.080
 DVV  C64  CL6   single    1.726  0.020  1.726
 DVV  C58  O59   single    1.402  0.020  1.402
 DVV  C58  H58   single    0.970  0.020  1.090
 DVV  O59  H59   single    0.850  0.020  0.980
 DVV  C41  O42   single    1.359  0.020  1.359
 DVV  O42  C1'   single    1.397  0.020  1.397
 DVV  C1'  O5'   single    1.395  0.020  1.395
 DVV  C1'  C2'   single    1.524  0.020  1.524
 DVV  C1'  H1'   single    0.970  0.020  1.090
 DVV  O5'  C5'   single    1.416  0.020  1.416
 DVV  C5'  C6'   single    1.517  0.020  1.517
 DVV  C5'  C4'   single    1.532  0.020  1.532
 DVV  C5'  H5'   single    0.970  0.020  1.090
 DVV  C6'  O6'   single    1.406  0.020  1.406
 DVV  C6'  H6'1  single    0.970  0.020  1.090
 DVV  C6'  H6'2  single    0.970  0.020  1.090
 DVV  O6'  H6'   single    0.850  0.020  0.980
 DVV  C4'  O4'   single    1.404  0.020  1.404
 DVV  C4'  C3'   single    1.527  0.020  1.527
 DVV  C4'  H4'   single    0.970  0.020  1.090
 DVV  O4'  H1    single    0.850  0.020  0.980
 DVV  C3'  O3'   single    1.402  0.020  1.402
 DVV  C3'  C2'   single    1.533  0.020  1.533
 DVV  C3'  H3'   single    0.970  0.020  1.090
 DVV  O3'  H2    single    0.850  0.020  0.980
 DVV  C2'  O2'   single    1.404  0.020  1.404
 DVV  C2'  H2'   single    0.970  0.020  1.090
 DVV  O2'  H4    single    0.850  0.020  0.980
 DVV  C19  CL2   single    1.723  0.020  1.723
 DVV  C19  C17   aromatic  1.384  0.020  1.384
 DVV  C17  H17   single    0.930  0.020  1.080
 DVV  C28  C29   single    1.518  0.020  1.518
 DVV  C28  H281  single    0.970  0.020  1.090
 DVV  C28  H282  single    0.970  0.020  1.090
 DVV  C29  O30   double    1.221  0.020  1.221
 DVV  C29  N31   single    1.341  0.020  1.341
 DVV  N31  H311  single    0.860  0.020  1.020
 DVV  N31  H312  single    0.860  0.020  1.020
 DVV  C47  C49   single    1.391  0.020  1.391
 DVV  C47  C48   aromatic  1.389  0.020  1.389
 DVV  C49  C51   aromatic  1.384  0.020  1.384
 DVV  C49  H49   single    0.930  0.020  1.080
 DVV  C51  C52   aromatic  1.396  0.020  1.396
 DVV  C51  H51   single    0.930  0.020  1.080
 DVV  C52  O53   single    1.339  0.020  1.339
 DVV  C52  C50   single    1.404  0.020  1.404
 DVV  O53  H53   single    0.850  0.020  0.980
 DVV  C50  C48   aromatic  1.393  0.020  1.393
 DVV  C50  C73   aromatic  1.486  0.020  1.486
 DVV  C48  H48   single    0.930  0.020  1.080
 DVV  C73  C75   single    1.398  0.020  1.398
 DVV  C73  C72   aromatic  1.401  0.020  1.401
 DVV  C75  O79   single    1.346  0.020  1.346
 DVV  C75  C76   aromatic  1.390  0.020  1.390
 DVV  O79  H79   single    0.850  0.020  0.980
 DVV  C76  C77   aromatic  1.386  0.020  1.386
 DVV  C76  H76   single    0.930  0.020  1.080
 DVV  C77  O78   single    1.346  0.020  1.346
 DVV  C77  C74   aromatic  1.394  0.020  1.394
 DVV  O78  H78   single    0.850  0.020  0.980
 DVV  C74  C72   single    1.387  0.020  1.387
 DVV  C74  H74   single    0.930  0.020  1.080

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
 DVV  C69   C70  O80   116.78  3.000
 DVV  C69   C70  O71   115.78  3.000
 DVV  O80   C70  O71   127.37  3.000
 DVV  H69   C69  C72   107.55  3.000
 DVV  H69   C69  N68   106.73  3.000
 DVV  C72   C69  N68   112.36  3.000
 DVV  H69   C69  C70   105.55  3.000
 DVV  C72   C69  C70   112.87  3.000
 DVV  N68   C69  C70   111.27  3.000
 DVV  H68   N68  C56   116.93  3.000
 DVV  H68   N68  C69   115.81  3.000
 DVV  C56   N68  C69   127.00  3.000
 DVV  C55   C56  O57   119.93  3.000
 DVV  C55   C56  N68   115.04  3.000
 DVV  O57   C56  N68   125.02  3.000
 DVV  H55   C55  C58   108.43  3.000
 DVV  H55   C55  N54   107.44  3.000
 DVV  C58   C55  N54   112.37  3.000
 DVV  H55   C55  C56   106.70  3.000
 DVV  C58   C55  C56   108.85  3.000
 DVV  N54   C55  C56   112.79  3.000
 DVV  H54   N54  C45   119.93  3.000
 DVV  H54   N54  C55   116.31  3.000
 DVV  C45   N54  C55   123.70  3.000
 DVV  C44   C45  O46   119.51  3.000
 DVV  C44   C45  N54   117.07  3.000
 DVV  O46   C45  N54   123.04  3.000
 DVV  H44   C44  C47   108.82  3.000
 DVV  H44   C44  N43   106.45  3.000
 DVV  C47   C44  N43   115.37  3.000
 DVV  H44   C44  C45   105.18  3.000
 DVV  C47   C44  C45   105.67  3.000
 DVV  N43   C44  C45   114.79  3.000
 DVV  H43   N43  C34   117.53  3.000
 DVV  H43   N43  C44   119.94  3.000
 DVV  C34   N43  C44   121.21  3.000
 DVV  C33   C34  O35   119.96  3.000
 DVV  C33   C34  N43   115.50  3.000
 DVV  O35   C34  N43   124.49  3.000
 DVV  H33   C33  C36   108.84  3.000
 DVV  H33   C33  N32   108.33  3.000
 DVV  C36   C33  N32   112.52  3.000
 DVV  H33   C33  C34   110.95  3.000
 DVV  C36   C33  C34   108.55  3.000
 DVV  N32   C33  C34   107.68  3.000
 DVV  H32   N32  C26   121.59  3.000
 DVV  H32   N32  C33   115.62  3.000
 DVV  C26   N32  C33   121.70  3.000
 DVV  C25   C26  O27   120.00  3.000
 DVV  C25   C26  N32   117.49  3.000
 DVV  O27   C26  N32   122.51  3.000
 DVV  H25   C25  C28   108.28  3.000
 DVV  H25   C25  N24   109.17  3.000
 DVV  C28   C25  N24   111.65  3.000
 DVV  H25   C25  C26   106.14  3.000
 DVV  C28   C25  C26   115.51  3.000
 DVV  N24   C25  C26   105.83  3.000
 DVV  H24   N24  C12   118.09  3.000
 DVV  H24   N24  C25   117.60  3.000
 DVV  C12   N24  C25   123.70  3.000
 DVV  C11   C12  O13   122.15  3.000
 DVV  C11   C12  N24   114.13  3.000
 DVV  O13   C12  N24   123.72  3.000
 DVV  H11   C11  C14   107.91  3.000
 DVV  H11   C11  N10   107.35  3.000
 DVV  C14   C11  N10   110.27  3.000
 DVV  H11   C11  C12   109.34  3.000
 DVV  C14   C11  C12   112.16  3.000
 DVV  N10   C11  C12   109.67  3.000
 DVV  H10   N10  C4    118.81  3.000
 DVV  H10   N10  C11   117.43  3.000
 DVV  C4    N10  C11   123.75  3.000
 DVV  C3    C4   O5    121.56  3.000
 DVV  C3    C4   N10   115.04  3.000
 DVV  O5    C4   N10   123.38  3.000
 DVV  H3    C3   C6    108.47  3.000
 DVV  H3    C3   N2    107.36  3.000
 DVV  C6    C3   N2    112.54  3.000
 DVV  H3    C3   C4    108.36  3.000
 DVV  C6    C3   C4    107.33  3.000
 DVV  N2    C3   C4    112.63  3.000
 DVV  HN2   N2   C1    110.19  3.000
 DVV  HN2   N2   C3    109.80  3.000
 DVV  C1    N2   C3    114.19  3.000
 DVV  H13   C1   H12   107.54  3.000
 DVV  H13   C1   H11A  107.41  3.000
 DVV  H12   C1   H11A  107.39  3.000
 DVV  H13   C1   N2    115.12  3.000
 DVV  H12   C1   N2    109.64  3.000
 DVV  H11A  C1   N2    109.45  3.000
 DVV  H62A  C6   H61A  105.94  3.000
 DVV  H62A  C6   C7    108.03  3.000
 DVV  H61A  C6   C7    109.15  3.000
 DVV  H62A  C6   C3    107.19  3.000
 DVV  H61A  C6   C3    109.15  3.000
 DVV  C7    C6   C3    116.83  3.000
 DVV  H7    C7   C9    106.88  3.000
 DVV  H7    C7   C8    107.26  3.000
 DVV  C9    C7   C8    111.11  3.000
 DVV  H7    C7   C6    105.04  3.000
 DVV  C9    C7   C6    113.51  3.000
 DVV  C8    C7   C6    112.49  3.000
 DVV  H83   C8   H82   107.89  3.000
 DVV  H83   C8   H81   107.25  3.000
 DVV  H82   C8   H81   107.65  3.000
 DVV  H83   C8   C7    111.38  3.000
 DVV  H82   C8   C7    111.77  3.000
 DVV  H81   C8   C7    110.70  3.000
 DVV  H93   C9   H92   107.59  3.000
 DVV  H93   C9   H91   107.86  3.000
 DVV  H92   C9   H91   108.29  3.000
 DVV  H93   C9   C7    111.18  3.000
 DVV  H92   C9   C7    110.65  3.000
 DVV  H91   C9   C7    111.13  3.000
 DVV  H14   C14  C16   107.92  3.000
 DVV  H14   C14  O15   111.21  3.000
 DVV  C16   C14  O15   113.05  3.000
 DVV  H14   C14  C11   105.46  3.000
 DVV  C16   C14  C11   111.92  3.000
 DVV  O15   C14  C11   107.06  3.000
 DVV  H15   O15  C14   108.95  3.000
 DVV  C17   C16  C18   119.15  3.000
 DVV  C17   C16  C14   119.06  3.000
 DVV  C18   C16  C14   121.78  3.000
 DVV  H18   C18  C20   119.05  3.000
 DVV  H18   C18  C16   120.39  3.000
 DVV  C20   C18  C16   120.55  3.000
 DVV  H20   C20  C21   119.46  3.000
 DVV  H20   C20  C18   120.40  3.000
 DVV  C21   C20  C18   120.12  3.000
 DVV  C19   C21  O22   119.89  3.000
 DVV  C19   C21  C20   119.55  3.000
 DVV  O22   C21  C20   120.56  3.000
 DVV  C40   O22  C21   116.82  3.000
 DVV  C41   C40  C38   121.02  3.000
 DVV  C41   C40  O22   116.73  3.000
 DVV  C38   C40  O22   122.25  3.000
 DVV  H38   C38  C36   120.60  3.000
 DVV  H38   C38  C40   119.40  3.000
 DVV  C36   C38  C40   120.00  3.000
 DVV  C37   C36  C38   119.78  3.000
 DVV  C37   C36  C33   119.21  3.000
 DVV  C38   C36  C33   121.00  3.000
 DVV  H37   C37  C39   120.34  3.000
 DVV  H37   C37  C36   119.55  3.000
 DVV  C39   C37  C36   120.11  3.000
 DVV  C41   C39  O66   116.34  3.000
 DVV  C41   C39  C37   120.66  3.000
 DVV  O66   C39  C37   122.97  3.000
 DVV  C65   O66  C39   115.57  3.000
 DVV  C64   C65  C63   119.35  3.000
 DVV  C64   C65  O66   120.06  3.000
 DVV  C63   C65  O66   120.48  3.000
 DVV  H63   C63  C61   120.25  3.000
 DVV  H63   C63  C65   119.45  3.000
 DVV  C61   C63  C65   120.20  3.000
 DVV  H61   C61  C60   120.64  3.000
 DVV  H61   C61  C63   118.79  3.000
 DVV  C60   C61  C63   120.54  3.000
 DVV  C58   C60  C62   119.82  3.000
 DVV  C58   C60  C61   121.16  3.000
 DVV  C62   C60  C61   118.93  3.000
 DVV  H62   C62  C64   118.74  3.000
 DVV  H62   C62  C60   120.98  3.000
 DVV  C64   C62  C60   120.19  3.000
 DVV  CL6   C64  C62   119.75  3.000
 DVV  CL6   C64  C65   119.76  3.000
 DVV  C62   C64  C65   120.45  3.000
 DVV  H58   C58  O59   111.16  3.000
 DVV  H58   C58  C60   109.23  3.000
 DVV  O59   C58  C60   108.51  3.000
 DVV  H58   C58  C55   107.13  3.000
 DVV  O59   C58  C55   111.00  3.000
 DVV  C60   C58  C55   109.80  3.000
 DVV  H59   O59  C58   108.15  3.000
 DVV  O42   C41  C39   119.82  3.000
 DVV  O42   C41  C40   121.73  3.000
 DVV  C39   C41  C40   118.42  3.000
 DVV  C1'   O42  C41   115.71  3.000
 DVV  H1'   C1'  C2'   110.09  3.000
 DVV  H1'   C1'  O5'   109.57  3.000
 DVV  C2'   C1'  O5'   109.66  3.000
 DVV  H1'   C1'  O42   110.73  3.000
 DVV  C2'   C1'  O42   108.64  3.000
 DVV  O5'   C1'  O42   108.11  3.000
 DVV  C5'   O5'  C1'   112.89  3.000
 DVV  H5'   C5'  C4'   109.04  3.000
 DVV  H5'   C5'  C6'   108.88  3.000
 DVV  C4'   C5'  C6'   113.01  3.000
 DVV  H5'   C5'  O5'   109.66  3.000
 DVV  C4'   C5'  O5'   109.50  3.000
 DVV  C6'   C5'  O5'   106.70  3.000
 DVV  H6'2  C6'  H6'1  107.27  3.000
 DVV  H6'2  C6'  O6'   107.18  3.000
 DVV  H6'1  C6'  O6'   111.96  3.000
 DVV  H6'2  C6'  C5'   109.03  3.000
 DVV  H6'1  C6'  C5'   108.97  3.000
 DVV  O6'   C6'  C5'   112.26  3.000
 DVV  H6'   O6'  C6'   108.17  3.000
 DVV  H4'   C4'  C3'   108.63  3.000
 DVV  H4'   C4'  O4'   106.08  3.000
 DVV  C3'   C4'  O4'   112.35  3.000
 DVV  H4'   C4'  C5'   108.45  3.000
 DVV  C3'   C4'  C5'   109.35  3.000
 DVV  O4'   C4'  C5'   111.81  3.000
 DVV  H1    O4'  C4'   108.98  3.000
 DVV  H3'   C3'  C2'   107.48  3.000
 DVV  H3'   C3'  O3'   110.75  3.000
 DVV  C2'   C3'  O3'   111.46  3.000
 DVV  H3'   C3'  C4'   107.59  3.000
 DVV  C2'   C3'  C4'   110.99  3.000
 DVV  O3'   C3'  C4'   108.50  3.000
 DVV  H2    O3'  C3'   108.22  3.000
 DVV  H2'   C2'  O2'   106.23  3.000
 DVV  H2'   C2'  C3'   108.74  3.000
 DVV  O2'   C2'  C3'   111.63  3.000
 DVV  H2'   C2'  C1'   108.22  3.000
 DVV  O2'   C2'  C1'   112.96  3.000
 DVV  C3'   C2'  C1'   108.89  3.000
 DVV  H4    O2'  C2'   109.45  3.000
 DVV  C17   C19  CL2   120.37  3.000
 DVV  C17   C19  C21   120.33  3.000
 DVV  CL2   C19  C21   119.30  3.000
 DVV  H17   C17  C19   119.23  3.000
 DVV  H17   C17  C16   120.52  3.000
 DVV  C19   C17  C16   120.24  3.000
 DVV  H282  C28  H281  105.88  3.000
 DVV  H282  C28  C29   105.95  3.000
 DVV  H281  C28  C29   112.59  3.000
 DVV  H282  C28  C25   108.10  3.000
 DVV  H281  C28  C25   111.30  3.000
 DVV  C29   C28  C25   112.55  3.000
 DVV  N31   C29  O30   123.45  3.000
 DVV  N31   C29  C28   115.03  3.000
 DVV  O30   C29  C28   121.52  3.000
 DVV  H312  N31  H311  116.92  3.000
 DVV  H312  N31  C29   120.10  3.000
 DVV  H311  N31  C29   121.88  3.000
 DVV  C48   C47  C49   117.92  3.000
 DVV  C48   C47  C44   120.90  3.000
 DVV  C49   C47  C44   120.31  3.000
 DVV  H49   C49  C51   119.19  3.000
 DVV  H49   C49  C47   119.90  3.000
 DVV  C51   C49  C47   120.87  3.000
 DVV  H51   C51  C52   119.13  3.000
 DVV  H51   C51  C49   119.97  3.000
 DVV  C52   C51  C49   120.77  3.000
 DVV  C50   C52  O53   121.51  3.000
 DVV  C50   C52  C51   118.94  3.000
 DVV  O53   C52  C51   119.54  3.000
 DVV  H53   O53  C52   108.05  3.000
 DVV  C73   C50  C48   119.15  3.000
 DVV  C73   C50  C52   121.82  3.000
 DVV  C48   C50  C52   118.90  3.000
 DVV  H48   C48  C50   117.21  3.000
 DVV  H48   C48  C47   120.55  3.000
 DVV  C50   C48  C47   122.11  3.000
 DVV  C72   C73  C75   118.85  3.000
 DVV  C72   C73  C50   122.12  3.000
 DVV  C75   C73  C50   119.02  3.000
 DVV  C76   C75  O79   116.96  3.000
 DVV  C76   C75  C73   121.40  3.000
 DVV  O79   C75  C73   121.64  3.000
 DVV  H79   O79  C75   110.36  3.000
 DVV  H76   C76  C77   120.64  3.000
 DVV  H76   C76  C75   120.22  3.000
 DVV  C77   C76  C75   119.13  3.000
 DVV  C74   C77  O78   122.13  3.000
 DVV  C74   C77  C76   120.20  3.000
 DVV  O78   C77  C76   117.68  3.000
 DVV  H78   O78  C77   110.23  3.000
 DVV  H74   C74  C72   119.72  3.000
 DVV  H74   C74  C77   119.64  3.000
 DVV  C72   C74  C77   120.65  3.000
 DVV  C74   C72  C73   119.77  3.000
 DVV  C74   C72  C69   117.71  3.000
 DVV  C73   C72  C69   122.50  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
 DVV  CONST_01  C21   C20  C18  C16    0.00   0.0  0
 DVV  CONST_02  C21   C19  C17  C16    0.00   0.0  0
 DVV  CONST_03  C19   C17  C16  C18    0.00   0.0  0
 DVV  CONST_04  C19   C21  C20  C18    0.00   0.0  0
 DVV  CONST_05  C17   C16  C18  C20    0.00   0.0  0
 DVV  CONST_06  C17   C19  C21  C20    0.00   0.0  0
 DVV  CONST_07  C37   C36  C38  C40    0.00   0.0  0
 DVV  CONST_08  C37   C39  C41  C40    0.00   0.0  0
 DVV  CONST_09  C39   C41  C40  C38    0.00   0.0  0
 DVV  CONST_10  C39   C37  C36  C38    0.00   0.0  0
 DVV  CONST_11  C41   C40  C38  C36    0.00   0.0  0
 DVV  CONST_12  C41   C39  C37  C36    0.00   0.0  0
 DVV  CONST_13  C60   C61  C63  C65    0.00   0.0  0
 DVV  CONST_14  C60   C62  C64  C65    0.00   0.0  0
 DVV  CONST_15  C62   C64  C65  C63    0.00   0.0  0
 DVV  CONST_16  C62   C60  C61  C63    0.00   0.0  0
 DVV  CONST_17  C64   C65  C63  C61    0.00   0.0  0
 DVV  CONST_18  C64   C62  C60  C61    0.00   0.0  0
 DVV  CONST_19  C52   C51  C49  C47    0.00   0.0  0
 DVV  CONST_20  C52   C50  C48  C47    0.00   0.0  0
 DVV  CONST_21  C73   C50  C48  C47  180.00   0.0  0
 DVV  CONST_22  C50   C48  C47  C49    0.00   0.0  0
 DVV  CONST_23  C50   C52  C51  C49    0.00   0.0  0
 DVV  CONST_24  C48   C47  C49  C51    0.00   0.0  0
 DVV  CONST_25  C48   C50  C52  C51    0.00   0.0  0
 DVV  CONST_26  C73   C50  C52  C51  180.00   0.0  0
 DVV  CONST_29  C76   C75  C73  C50  180.00   0.0  0
 DVV  CONST_30  C74   C72  C73  C50  180.00   0.0  0
 DVV  CONST_33  C77   C76  C75  C73    0.00   0.0  0
 DVV  CONST_34  C77   C74  C72  C73    0.00   0.0  0
 DVV  CONST_35  C74   C72  C73  C75    0.00   0.0  0
 DVV  CONST_36  C74   C77  C76  C75    0.00   0.0  0
 DVV  CONST_37  C72   C73  C75  C76    0.00   0.0  0
 DVV  CONST_38  C72   C74  C77  C76    0.00   0.0  0
 DVV  CONST_39  C55   C56  N68  C69  180.00   0.0  0
 DVV  CONST_40  C44   C45  N54  C55  180.00   0.0  0
 DVV  CONST_41  C33   C34  N43  C44  180.00   0.0  0
 DVV  CONST_42  C25   C26  N32  C33  180.00   0.0  0
 DVV  CONST_43  C11   C12  N24  C25  180.00   0.0  0
 DVV  CONST_44  CL2   C19  C17  C16  180.00   0.0  0
 DVV  CONST_45  CL2   C19  C21  C20  180.00   0.0  0
 DVV  CONST_46  CL2   C19  C21  O22    0.00   0.0  0
 DVV  CONST_47  O42   C41  C40  O22    0.00   0.0  0
 DVV  CONST_48  O42   C41  C40  C38  180.00   0.0  0
 DVV  CONST_49  O42   C41  C39  C37  180.00   0.0  0
 DVV  CONST_50  O42   C41  C39  O66    0.00   0.0  0
 DVV  CONST_51  CL6   C64  C65  O66    0.00   0.0  0
 DVV  CONST_52  CL6   C64  C65  C63  180.00   0.0  0
 DVV  CONST_53  CL6   C64  C62  C60  180.00   0.0  0
 DVV  CONST_54  O53   C52  C51  C49  180.00   0.0  0
 DVV  CONST_55  C48   C50  C52  O53  180.00   0.0  0
 DVV  CONST_56  C73   C50  C52  O53    0.00   0.0  0
 DVV  CONST_57  O79   C75  C73  C50    0.00   0.0  0
 DVV  CONST_58  O78   C77  C76  C75  180.00   0.0  0
 DVV  CONST_59  C72   C73  C75  O79  180.00   0.0  0
 DVV  CONST_60  C77   C76  C75  O79  180.00   0.0  0
 DVV  CONST_61  C72   C74  C77  O78  180.00   0.0  0
 DVV  CONST_62  O57   C56  N68  C69    0.00   0.0  0
 DVV  CONST_63  O46   C45  N54  C55    0.00   0.0  0
 DVV  CONST_64  O35   C34  N43  C44    0.00   0.0  0
 DVV  CONST_65  O27   C26  N32  C33    0.00   0.0  0
 DVV  CONST_66  O13   C12  N24  C25    0.00   0.0  0
 DVV  CONST_67  H74   C74  C72  C69    0.00   0.0  0
 DVV  CONST_68  H49   C49  C47  C44    0.00   0.0  0
 DVV  CONST_69  H48   C48  C47  C44    0.00   0.0  0
 DVV  CONST_70  H38   C38  C36  C33    0.00   0.0  0
 DVV  CONST_71  H37   C37  C36  C33    0.00   0.0  0
 DVV  CONST_72  H18   C18  C16  C14    0.00   0.0  0
 DVV  CONST_73  H17   C17  C16  C14    0.00   0.0  0
 DVV  CONST_74  H20   C20  C18  C16  180.00   0.0  0
 DVV  CONST_75  H63   C63  C65  O66    0.00   0.0  0
 DVV  CONST_76  H61   C61  C63  C65  180.00   0.0  0
 DVV  CONST_77  H62   C62  C64  C65  180.00   0.0  0
 DVV  CONST_78  H51   C51  C49  C47  180.00   0.0  0
 DVV  CONST_79  H76   C76  C75  C73  180.00   0.0  0
 DVV  CONST_80  H68   N68  C56  C55    0.00   0.0  0
 DVV  CONST_81  H54   N54  C45  C44    0.00   0.0  0
 DVV  CONST_82  H43   N43  C34  C33    0.00   0.0  0
 DVV  CONST_83  H32   N32  C26  C25    0.00   0.0  0
 DVV  CONST_84  H24   N24  C12  C11    0.00   0.0  0
 DVV  CONST_85  O5    C4   N10  C11    0.00   0.0  0
 DVV  CONST_86  C3    C4   N10  C11  180.00   0.0  0
 DVV  CONST_87  H10   N10  C4   O5   180.00   0.0  0
 DVV  CONST_88  H311  N31  C29  C28    0.00   0.0  0
 DVV  CONST_89  H312  N31  C29  C28  180.00   0.0  0
 DVV  Var_01    C38   C40  O22  C21   20.99  30.0  1
 DVV  Var_02    C19   C21  O22  C40   81.27  30.0  1
 DVV  Var_03    C63   C65  O66  C39  -73.89  30.0  1
 DVV  Var_04    C41   C39  O66  C65  169.77  30.0  1
 DVV  Var_05    O30   C29  C28  C25   38.71  30.0  3
 DVV  Var_06    C8    C7   C6   C3    46.60  30.0  3
 DVV  Var_07    H11A  C1   N2   C3   179.27  30.0  3
 DVV  Var_08    H81   C8   C7   C6   170.43  30.0  3
 DVV  Var_09    H91   C9   C7   C6    66.69  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
 DVV  chir_01  C69  C70  N68  C72  negativ
 DVV  chir_02  C55  N54  C56  C58  positiv
 DVV  chir_03  C44  N43  C45  C47  negativ
 DVV  chir_04  C33  N32  C34  C36  negativ
 DVV  chir_05  C25  N24  C26  C28  positiv
 DVV  chir_06  C11  N10  C12  C14  negativ
 DVV  chir_07  C3   N2   C4   C6   negativ
 DVV  chir_08  C14  O15  C16  C11  positiv
 DVV  chir_09  C58  C55  C60  O59  negativ
 DVV  chir_10  C1'  O42  O5'  C2'  positiv
 DVV  chir_11  C5'  O5'  C6'  C4'  positiv
 DVV  chir_12  C4'  O4'  C5'  C3'  positiv
 DVV  chir_13  C3'  O3'  C2'  C4'  positiv
 DVV  chir_14  C2'  O2'  C3'  C1'  positiv

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
 DVV  plan-1   C14   0.020
 DVV  plan-1   C16   0.020
 DVV  plan-1   C18   0.020
 DVV  plan-1   C20   0.020
 DVV  plan-1   C21   0.020
 DVV  plan-1   O22   0.020
 DVV  plan-1   C19   0.020
 DVV  plan-1   CL2   0.020
 DVV  plan-1   C17   0.020
 DVV  plan-1   H18   0.020
 DVV  plan-1   H20   0.020
 DVV  plan-1   H17   0.020
 DVV  plan-2   C25   0.020
 DVV  plan-2   N24   0.020
 DVV  plan-2   C12   0.020
 DVV  plan-2   O13   0.020
 DVV  plan-2   C11   0.020
 DVV  plan-2   H24   0.020
 DVV  plan-3   C11   0.020
 DVV  plan-3   N10   0.020
 DVV  plan-3   C4    0.020
 DVV  plan-3   O5    0.020
 DVV  plan-3   C3    0.020
 DVV  plan-3   H10   0.020
 DVV  plan-4   C28   0.020
 DVV  plan-4   C29   0.020
 DVV  plan-4   O30   0.020
 DVV  plan-4   N31   0.020
 DVV  plan-4   H311  0.020
 DVV  plan-4   H312  0.020
 DVV  plan-5   C33   0.020
 DVV  plan-5   O22   0.020
 DVV  plan-5   C40   0.020
 DVV  plan-5   C38   0.020
 DVV  plan-5   C36   0.020
 DVV  plan-5   C37   0.020
 DVV  plan-5   C39   0.020
 DVV  plan-5   O66   0.020
 DVV  plan-5   C41   0.020
 DVV  plan-5   O42   0.020
 DVV  plan-5   H38   0.020
 DVV  plan-5   H37   0.020
 DVV  plan-6   O71   0.020
 DVV  plan-6   C70   0.020
 DVV  plan-6   O80   0.020
 DVV  plan-6   C69   0.020
 DVV  plan-7   O66   0.020
 DVV  plan-7   C65   0.020
 DVV  plan-7   C63   0.020
 DVV  plan-7   C61   0.020
 DVV  plan-7   C60   0.020
 DVV  plan-7   C62   0.020
 DVV  plan-7   C64   0.020
 DVV  plan-7   CL6   0.020
 DVV  plan-7   C58   0.020
 DVV  plan-7   H63   0.020
 DVV  plan-7   H61   0.020
 DVV  plan-7   H62   0.020
 DVV  plan-8   C44   0.020
 DVV  plan-8   C47   0.020
 DVV  plan-8   C49   0.020
 DVV  plan-8   C51   0.020
 DVV  plan-8   C52   0.020
 DVV  plan-8   O53   0.020
 DVV  plan-8   C50   0.020
 DVV  plan-8   C48   0.020
 DVV  plan-8   C73   0.020
 DVV  plan-8   H49   0.020
 DVV  plan-8   H51   0.020
 DVV  plan-8   H48   0.020
 DVV  plan-9   C69   0.020
 DVV  plan-9   C50   0.020
 DVV  plan-9   C73   0.020
 DVV  plan-9   C75   0.020
 DVV  plan-9   O79   0.020
 DVV  plan-9   C76   0.020
 DVV  plan-9   C77   0.020
 DVV  plan-9   O78   0.020
 DVV  plan-9   C74   0.020
 DVV  plan-9   C72   0.020
 DVV  plan-9   H76   0.020
 DVV  plan-9   H74   0.020
 DVV  plan-10  C69   0.020
 DVV  plan-10  N68   0.020
 DVV  plan-10  C56   0.020
 DVV  plan-10  O57   0.020
 DVV  plan-10  C55   0.020
 DVV  plan-10  H68   0.020
 DVV  plan-11  C55   0.020
 DVV  plan-11  N54   0.020
 DVV  plan-11  C45   0.020
 DVV  plan-11  O46   0.020
 DVV  plan-11  C44   0.020
 DVV  plan-11  H54   0.020
 DVV  plan-12  C44   0.020
 DVV  plan-12  N43   0.020
 DVV  plan-12  C34   0.020
 DVV  plan-12  O35   0.020
 DVV  plan-12  C33   0.020
 DVV  plan-12  H43   0.020
 DVV  plan-13  C33   0.020
 DVV  plan-13  N32   0.020
 DVV  plan-13  C26   0.020
 DVV  plan-13  O27   0.020
 DVV  plan-13  C25   0.020
 DVV  plan-13  H32   0.020

