# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug 30 18:14:20 2022
#   Inital geometry file: a 451 line input string
#   Ligand name: a 2 line input string
#   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(cc5)[C@@H](O[C@H]6C[C@](C)(N)[C@@H](O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](NC7=O)C(O)=O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@@H]%11O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%11O)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
 DPI  DPI  "DECAPLANIN"
  ligand  195  110  .  2022-09-15  2022-09-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DPI
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
 DPI  C1    C   CH3    0  -0.530   1.3642  -1.4029   3.2300
 DPI  N2    N   NH1    0  -0.569   1.4444  -1.3021   1.7865
 DPI  C3    C   CH1    0  -0.232   2.7931  -1.2809   1.2678
 DPI  C4    C   C      0   0.561   3.5518  -2.5809   1.5510
 DPI  O5    O   O      0  -0.472   3.1379  -3.6601   1.1639
 DPI  C6    C   CH2    0  -0.421   2.7863  -1.0460  -0.2445
 DPI  C7    C   CH1    0  -0.227   2.3111   0.3433  -0.6756
 DPI  C8    C   CH3    0  -0.664   3.3204   1.4300  -0.3153
 DPI  C9    C   CH3    0  -0.668   2.0350   0.3474  -2.1760
 DPI  CL1   CL  CL     0  -0.085   9.2080  -1.4731   6.7526
 DPI  N10   N   NH1    0  -0.660   4.7141  -2.4256   2.2260
 DPI  C11   C   CH1    0  -0.252   5.5773  -3.5052   2.6173
 DPI  C12   C   C      0   0.580   7.0361  -3.2330   2.2396
 DPI  O13   O   O      0  -0.466   7.9508  -3.8311   2.7779
 DPI  C14   C   CH1    0   0.029   5.4316  -3.8761   4.1135
 DPI  O15   O   OH1    0  -0.646   4.0877  -4.2352   4.2924
 DPI  C16   C   CR6    0   0.042   5.8473  -2.7241   4.9972
 DPI  C17   C   CR16   0  -0.258   7.1268  -2.6924   5.5388
 DPI  C18   C   CR16   0  -0.307   4.9945  -1.6430   5.2116
 DPI  C19   C   CR6    0  -0.095   7.5827  -1.5506   6.1760
 DPI  C20   C   CR16   0  -0.281   5.4584  -0.4964   5.8318
 DPI  C21   C   CR6    0   0.328   6.7697  -0.4307   6.2714
 DPI  O22   O   O2     0  -0.502   7.2845   0.7600   6.7041
 DPI  N24   N   NH1    0  -0.666   7.2179  -2.3293   1.2572
 DPI  C25   C   CH1    0  -0.215   8.5164  -2.0348   0.7063
 DPI  C26   C   C      0   0.544   9.1879  -0.7784   1.2686
 DPI  O27   O   O      0  -0.462  10.3862  -0.6201   1.1186
 DPI  N32   N   NH1    0  -0.637   8.3741   0.1365   1.8309
 DPI  C33   C   CH1    0  -0.243   8.7852   1.4963   2.0638
 DPI  C34   C   C      0   0.543   8.0722   2.4055   1.0602
 DPI  O35   O   O      0  -0.459   6.8659   2.3328   0.9034
 DPI  C36   C   CR6    0   0.116   8.4368   2.0036   3.4560
 DPI  C37   C   CR16   0  -0.378   8.5215   3.3620   3.7400
 DPI  C38   C   CR16   0  -0.420   8.0293   1.1226   4.4394
 DPI  C39   C   CR6    0   0.314   8.1490   3.8375   4.9898
 DPI  C40   C   CR6    0   0.347   7.6855   1.5979   5.6998
 DPI  C41   C   CR6    0   0.225   7.7126   2.9602   5.9841
 DPI  O42   O   O2     0  -0.502   7.3672   3.4412   7.2091
 DPI  N43   N   NH1    0  -0.627   8.8501   3.3080   0.4490
 DPI  C44   C   CH1    0  -0.315   8.2728   4.4644  -0.1836
 DPI  C45   C   C      0   0.555   9.3220   5.5801  -0.1583
 DPI  O46   O   O      0  -0.470  10.5083   5.3069  -0.0628
 DPI  C47   C   CR6    0   0.167   7.8197   4.2812  -1.6155
 DPI  C48   C   CR16   0  -0.346   6.5152   4.5939  -1.9597
 DPI  C49   C   CR16   0  -0.295   8.7027   3.9284  -2.6341
 DPI  C50   C   CR6    0  -0.031   6.0868   4.6602  -3.2798
 DPI  C51   C   CR16   0  -0.323   8.2875   3.9268  -3.9537
 DPI  C52   C   CR6    0   0.313   6.9895   4.3188  -4.2871
 DPI  O53   O   OH1    0  -0.613   6.6634   4.3607  -5.5908
 DPI  N54   N   NH1    0  -0.605   8.8895   6.8423  -0.3044
 DPI  C55   C   CH1    0  -0.276   7.5367   7.3277  -0.3167
 DPI  C56   C   C      0   0.579   7.1513   7.7509  -1.7403
 DPI  O57   O   O      0  -0.475   7.9853   8.1521  -2.5364
 DPI  C58   C   CH1    0   0.020   7.3558   8.4079   0.7678
 DPI  O59   O   O2     0  -0.504   8.2893   9.4196   0.5105
 DPI  C60   C   CR6    0   0.067   7.5590   7.7226   2.1034
 DPI  C61   C   CR16   0  -0.294   8.8017   7.6643   2.7223
 DPI  C62   C   CR16   0  -0.293   6.5091   6.9808   2.6399
 DPI  C63   C   CR16   0  -0.296   9.0135   6.8278   3.8123
 DPI  C64   C   CR16   0  -0.297   6.7066   6.1377   3.7196
 DPI  C65   C   CR6    0   0.282   7.9729   6.0444   4.2802
 DPI  O66   O   O2     0  -0.505   8.2001   5.1580   5.3087
 DPI  N68   N   NH1    0  -0.611   5.8659   7.5545  -2.0557
 DPI  C69   C   CH1    0  -0.245   5.4218   7.5279  -3.4358
 DPI  C70   C   C      0   0.396   4.9805   8.9115  -3.9872
 DPI  O71   O   OC    -1  -0.590   4.5896   9.7527  -3.1603
 DPI  C72   C   CR6    0   0.111   4.3462   6.4646  -3.5894
 DPI  C73   C   CR6    0  -0.178   4.7023   5.1080  -3.5751
 DPI  C74   C   CR16   0  -0.470   3.0150   6.8312  -3.7337
 DPI  C75   C   CR6    0   0.381   3.7005   4.1464  -3.7489
 DPI  C76   C   CR16   0  -0.487   2.3716   4.5128  -3.9165
 DPI  C77   C   CR6    0   0.405   2.0317   5.8589  -3.8998
 DPI  O78   O   OH1    0  -0.628   0.7316   6.1681  -4.0500
 DPI  O79   O   OH1    0  -0.620   4.0866   2.8580  -3.7410
 DPI  O80   O   O      0  -0.589   5.0455   9.0194  -5.2243
 DPI  C1'   C   CH1    0   0.282   8.0545  10.6478   1.1543
 DPI  C2'   C   CH2    0  -0.479   9.3249  11.4825   1.1023
 DPI  C3'   C   CT     0  -0.003   9.6075  12.1206  -0.2654
 DPI  C4'   C   CH1    0   0.109   8.3069  12.8065  -0.7126
 DPI  C5'   C   CH1    0   0.007   7.1204  11.8461  -0.7057
 DPI  O6'   O   O2     0  -0.498   6.9571  11.3101   0.6051
 DPI  C7'   C   CH3    0  -0.662  10.1111  11.1008  -1.2881
 DPI  N8'   N   NH2    0  -0.798  10.6161  13.1771  -0.1957
 DPI  O9'   O   OH1    0  -0.675   8.4376  13.3761  -1.9878
 DPI  C1D   C   CH3    0  -0.681   5.8174  12.5331  -1.0619
 DPI  C2D   C   CH1    0   0.291   6.0070   3.4513   7.5223
 DPI  C3D   C   CH1    0  -0.020   5.8601   3.7365   9.0117
 DPI  C4D   C   CH1    0  -0.018   4.3752   3.8800   9.3376
 DPI  C5D   C   CH1    0   0.038   3.7193   4.9197   8.4345
 DPI  C6'   C   CH1    0  -0.020   4.0023   4.5557   6.9762
 DPI  O7'   O   O2     0  -0.487   5.4034   4.4751   6.7872
 DPI  O8'   O   O2     0  -0.512   6.3960   2.6713   9.7649
 DPI  O9D   O   OH1    0  -0.666   4.1776   4.2735  10.6750
 DPI  O1A   O   OH1    0  -0.666   2.3288   4.9505   8.6231
 DPI  C4A   C   CH1    0   0.218   7.2784   3.0228  10.7886
 DPI  C5A   C   CH1    0  -0.032   7.3047   1.8850  11.8118
 DPI  C6A   C   CH1    0   0.020   7.9997   0.6670  11.2048
 DPI  C7A   C   CH1    0  -0.015   9.3771   1.0489  10.6617
 DPI  C8A   C   CH1    0  -0.006   9.2423   2.2207   9.6858
 DPI  O9A   O   O2     0  -0.496   8.5638   3.3031  10.3184
 DPI  O1B   O   OH1    0  -0.658   7.9001   2.3192  13.0096
 DPI  O2B   O   OH1    0  -0.663   8.0723  -0.3396  12.1806
 DPI  O3B   O   OH1    0  -0.659  10.0163  -0.0586  10.0687
 DPI  C4B   C   CH3    0  -0.683  10.5738   2.7489   9.1983
 DPI  C28   C   CH2    0  -0.565   8.4522  -1.8732  -0.8240
 DPI  C29   C   C      0   0.513   7.5981  -0.6874  -1.2284
 DPI  O30   O   O      0  -0.481   6.3954  -0.6699  -0.9853
 DPI  N31   N   NH2    0  -0.788   8.2347   0.3223  -1.8281
 DPI  C2A   C   CH2    0  -0.157   3.4558   5.5772   6.0036
 DPI  O3A   O   OH1    0  -0.661   3.5692   5.0604   4.6971
 DPI  HC1   H   HCH3   0   0.239   0.3191  -1.3897   3.5387
 DPI  HC2   H   HCH3   0   0.226   1.8519  -0.5387   3.6852
 DPI  HC3   H   HCH3   0   0.199   1.8232  -2.3037   3.6593
 DPI  HN2   H   HNH1   0   0.344   0.9295  -2.0618   1.3573
 DPI  HA    H   HCH1   0   0.247   3.3180  -0.4525   1.7571
 DPI  HC61  H   HCH2   0   0.229   2.1513  -1.8109  -0.7033
 DPI  HC62  H   HCH2   0   0.238   3.7938  -1.2095  -0.6391
 DPI  HC7   H   HCH1   0   0.218   1.3708   0.5597  -0.1594
 DPI  HA1   H   HCH3   0   0.224   2.9625   2.4134  -0.6256
 DPI  HB2   H   HCH3   0   0.212   4.2766   1.2526  -0.8131
 DPI  HD3   H   HCH3   0   0.226   3.5110   1.4788   0.7578
 DPI  HB1   H   HCH3   0   0.229   1.2857  -0.3983  -2.4459
 DPI  HD2   H   HCH3   0   0.214   2.9441   0.1189  -2.7390
 DPI  HE3   H   HCH3   0   0.225   1.6647   1.3202  -2.5067
 DPI  HN01  H   HNH1   0   0.414   4.9296  -1.5027   2.5734
 DPI  HC11  H   HCH1   0   0.317   5.2730  -4.3868   2.0428
 DPI  HC41  H   HCH1   0   0.247   6.0975  -4.7258   4.3008
 DPI  HO51  H   HOH1   0   0.459   3.9692  -4.5242   5.2035
 DPI  HC71  H   HCR6   0   0.283   7.7895  -3.5396   5.4262
 DPI  HC81  H   HCR6   0   0.287   3.9725  -1.6736   4.8585
 DPI  HC02  H   HCR6   0   0.290   4.8189   0.3720   5.9336
 DPI  HN42  H   HNH1   0   0.419   6.4104  -1.9512   0.7782
 DPI  HC52  H   HCH1   0   0.307   9.1858  -2.8687   0.9198
 DPI  HN23  H   HNH1   0   0.409   7.3840  -0.0584   1.8738
 DPI  HC33  H   HCH1   0   0.310   9.8673   1.5421   1.9275
 DPI  HC73  H   HCR6   0   0.286   8.8607   4.0622   2.9877
 DPI  HC83  H   HCR6   0   0.290   7.9783   0.0673   4.2134
 DPI  HN34  H   HNH1   0   0.410   9.8475   3.3217   0.6116
 DPI  HC44  H   HCH1   0   0.300   7.4033   4.7524   0.4117
 DPI  HC84  H   HCR6   0   0.267   5.7989   4.8265  -1.1797
 DPI  HC94  H   HCR6   0   0.259   9.7289   3.6660  -2.4051
 DPI  HC15  H   HCR6   0   0.263   8.9781   3.6514  -4.7410
 DPI  HO35  H   HOH1   0   0.475   5.7614   4.6904  -5.6985
 DPI  HN45  H   HNH1   0   0.402   9.6195   7.5376  -0.3823
 DPI  HC55  H   HCH1   0   0.299   6.8656   6.5265  -0.0173
 DPI  HC85  H   HCH1   0   0.265   6.3246   8.7786   0.6993
 DPI  HC16  H   HCR6   0   0.264   9.6329   8.2435   2.3411
 DPI  HC26  H   HCR6   0   0.260   5.5255   7.0351   2.1861
 DPI  HC36  H   HCR6   0   0.271   9.9929   6.7619   4.2692
 DPI  HC46  H   HCR6   0   0.288   5.8873   5.5470   4.1100
 DPI  HN86  H   HNH1   0   0.403   5.2272   7.2384  -1.3429
 DPI  HC96  H   HCH1   0   0.252   6.2797   7.2082  -4.0330
 DPI  HC47  H   HCR6   0   0.265   2.7283   7.8761  -3.7081
 DPI  HC67  H   HCR6   0   0.277   1.6014   3.7611  -4.0516
 DPI  HO87  H   HOH1   0   0.475   0.6063   7.1239  -4.0257
 DPI  HO97  H   HOH1   0   0.480   3.3300   2.2767  -3.8802
 DPI  HC'1  H   HCH1   0   0.233   7.7793  10.4664   2.2007
 DPI  H2'1  H   HCH2   0   0.249  10.1776  10.8867   1.4382
 DPI  H2'2  H   HCH2   0   0.244   9.1999  12.2854   1.8354
 DPI  HC'4  H   HCH1   0   0.192   8.0853  13.5866   0.0391
 DPI  HC'5  H   HCH1   0   0.218   7.2947  11.0388  -1.4292
 DPI  H7'1  H   HCH3   0   0.244   9.3732  10.3447  -1.5388
 DPI  H7'2  H   HCH3   0   0.226  10.9866  10.5817  -0.8913
 DPI  H7'3  H   HCH3   0   0.226  10.4157  11.5960  -2.2097
 DPI  H8'1  H   HNH2   0   0.351  11.5352  12.7762  -0.0496
 DPI  H8'2  H   HNH2   0   0.345  10.4419  13.7824   0.5995
 DPI  HO'9  H   HOH1   0   0.441   9.3095  13.7944  -1.9935
 DPI  H1'1  H   HCH3   0   0.236   4.9851  11.8320  -1.0034
 DPI  H1'2  H   HCH3   0   0.235   5.8534  12.9161  -2.0800
 DPI  H1'3  H   HCH3   0   0.220   5.6143  13.3681  -0.3892
 DPI  HC'2  H   HCH1   0   0.223   5.5338   2.4875   7.2768
 DPI  HC'3  H   HCH1   0   0.247   6.3746   4.6815   9.2331
 DPI  HCA4  H   HCH1   0   0.228   3.8861   2.9142   9.1384
 DPI  HCA5  H   HCH1   0   0.215   4.1721   5.9033   8.6400
 DPI  HC'6  H   HCH1   0   0.229   3.5354   3.5795   6.7648
 DPI  HOA9  H   HOH1   0   0.462   4.1475   3.4899  11.2321
 DPI  HOA1  H   HOH1   0   0.452   2.1590   5.1235   9.5555
 DPI  HCAA  H   HCH1   0   0.247   6.9484   3.9438  11.2829
 DPI  HCAB  H   HCH1   0   0.253   6.2743   1.6240  12.0693
 DPI  HCA6  H   HCH1   0   0.207   7.3892   0.3370  10.3476
 DPI  HCA7  H   HCH1   0   0.228  10.0299   1.3460  11.4914
 DPI  HCA8  H   HCH1   0   0.227   8.6635   1.8768   8.8202
 DPI  HOB1  H   HOH1   0   0.444   8.7753   2.6768  12.8251
 DPI  HOB2  H   HOH1   0   0.446   8.5260  -1.0941  11.7902
 DPI  HOB3  H   HOH1   0   0.433   9.5137  -0.3279   9.2898
 DPI  H4B1  H   HCH3   0   0.226  11.1901   3.1018  10.0272
 DPI  H4B2  H   HCH3   0   0.239  10.4256   3.5732   8.5002
 DPI  H4B3  H   HCH3   0   0.234  11.1233   1.9690   8.6739
 DPI  H281  H   HCH2   0   0.301   8.0137  -2.7777  -1.2496
 DPI  H282  H   HCH2   0   0.284   9.4695  -1.7936  -1.2047
 DPI  H311  H   HNH2   0   0.408   7.7317   1.1522  -2.1032
 DPI  H312  H   HNH2   0   0.414   9.2212   0.2961  -2.0224
 DPI  H2A1  H   HCH2   0   0.204   4.0106   6.5172   6.1233
 DPI  H2A2  H   HCH2   0   0.223   2.4114   5.7799   6.2616
 DPI  HOA3  H   HOH1   0   0.459   3.2526   5.7278   4.0810

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
 DPI  C1   N2    single    1.449  0.020  1.449
 DPI  C1   HC1   single    0.970  0.020  1.090
 DPI  C1   HC2   single    0.970  0.020  1.090
 DPI  C1   HC3   single    0.970  0.020  1.090
 DPI  N2   C3    single    1.445  0.020  1.445
 DPI  N2   HN2   single    0.890  0.020  1.040
 DPI  C3   C4    single    1.532  0.020  1.532
 DPI  C3   C6    single    1.530  0.020  1.530
 DPI  C3   HA    single    0.970  0.020  1.090
 DPI  C4   O5    double    1.219  0.020  1.219
 DPI  C4   N10   single    1.353  0.020  1.353
 DPI  C6   C7    single    1.530  0.020  1.530
 DPI  C6   HC61  single    0.970  0.020  1.090
 DPI  C6   HC62  single    0.970  0.020  1.090
 DPI  C7   C8    single    1.526  0.020  1.526
 DPI  C7   C9    single    1.526  0.020  1.526
 DPI  C7   HC7   single    0.970  0.020  1.090
 DPI  C8   HA1   single    0.970  0.020  1.090
 DPI  C8   HB2   single    0.970  0.020  1.090
 DPI  C8   HD3   single    0.970  0.020  1.090
 DPI  C9   HB1   single    0.970  0.020  1.090
 DPI  C9   HD2   single    0.970  0.020  1.090
 DPI  C9   HE3   single    0.970  0.020  1.090
 DPI  CL1  C19   single    1.726  0.020  1.726
 DPI  N10  C11   single    1.437  0.020  1.437
 DPI  N10  HN01  single    0.860  0.020  1.020
 DPI  C11  C12   single    1.531  0.020  1.531
 DPI  C11  C14   single    1.548  0.020  1.548
 DPI  C11  HC11  single    0.970  0.020  1.090
 DPI  C12  O13   double    1.218  0.020  1.218
 DPI  C12  N24   single    1.347  0.020  1.347
 DPI  C14  O15   single    1.403  0.020  1.403
 DPI  C14  C16   single    1.510  0.020  1.510
 DPI  C14  HC41  single    0.970  0.020  1.090
 DPI  O15  HO51  single    0.850  0.020  0.980
 DPI  C16  C17   aromatic  1.390  0.020  1.390
 DPI  C16  C18   aromatic  1.394  0.020  1.394
 DPI  C17  C19   aromatic  1.385  0.020  1.385
 DPI  C17  HC71  single    0.930  0.020  1.080
 DPI  C18  C20   aromatic  1.384  0.020  1.384
 DPI  C18  HC81  single    0.930  0.020  1.080
 DPI  C19  C21   aromatic  1.387  0.020  1.387
 DPI  C20  C21   aromatic  1.385  0.020  1.385
 DPI  C20  HC02  single    0.930  0.020  1.080
 DPI  C21  O22   single    1.367  0.020  1.367
 DPI  O22  C40   single    1.368  0.020  1.368
 DPI  N24  C25   single    1.441  0.020  1.441
 DPI  N24  HN42  single    0.860  0.020  1.020
 DPI  C25  C26   single    1.532  0.020  1.532
 DPI  C25  C28   single    1.540  0.020  1.540
 DPI  C25  HC52  single    0.970  0.020  1.090
 DPI  C26  O27   double    1.218  0.020  1.218
 DPI  C26  N32   single    1.347  0.020  1.347
 DPI  N32  C33   single    1.440  0.020  1.440
 DPI  N32  HN23  single    0.860  0.020  1.020
 DPI  C33  C34   single    1.530  0.020  1.530
 DPI  C33  C36   single    1.522  0.020  1.522
 DPI  C33  HC33  single    0.970  0.020  1.090
 DPI  C34  O35   double    1.219  0.020  1.219
 DPI  C34  N43   single    1.339  0.020  1.339
 DPI  C36  C37   aromatic  1.390  0.020  1.390
 DPI  C36  C38   aromatic  1.382  0.020  1.382
 DPI  C37  C39   aromatic  1.388  0.020  1.388
 DPI  C37  HC73  single    0.930  0.020  1.080
 DPI  C38  C40   aromatic  1.390  0.020  1.390
 DPI  C38  HC83  single    0.930  0.020  1.080
 DPI  C39  C41   single    1.396  0.020  1.396
 DPI  C39  O66   single    1.359  0.020  1.359
 DPI  C40  C41   single    1.392  0.020  1.392
 DPI  C41  O42   single    1.361  0.020  1.361
 DPI  O42  C2D   single    1.396  0.020  1.396
 DPI  N43  C44   single    1.439  0.020  1.439
 DPI  N43  HN34  single    0.860  0.020  1.020
 DPI  C44  C45   single    1.532  0.020  1.532
 DPI  C44  C47   single    1.513  0.020  1.513
 DPI  C44  HC44  single    0.970  0.020  1.090
 DPI  C45  O46   double    1.221  0.020  1.221
 DPI  C45  N54   single    1.342  0.020  1.342
 DPI  C47  C48   aromatic  1.385  0.020  1.385
 DPI  C47  C49   single    1.393  0.020  1.393
 DPI  C48  C50   aromatic  1.389  0.020  1.389
 DPI  C48  HC84  single    0.930  0.020  1.080
 DPI  C49  C51   aromatic  1.383  0.020  1.383
 DPI  C49  HC94  single    0.930  0.020  1.080
 DPI  C50  C52   single    1.395  0.020  1.395
 DPI  C50  C73   aromatic  1.485  0.020  1.485
 DPI  C51  C52   aromatic  1.396  0.020  1.396
 DPI  C51  HC15  single    0.930  0.020  1.080
 DPI  C52  O53   single    1.345  0.020  1.345
 DPI  O53  HO35  single    0.850  0.020  0.980
 DPI  N54  C55   single    1.437  0.020  1.437
 DPI  N54  HN45  single    0.860  0.020  1.020
 DPI  C55  C56   single    1.534  0.020  1.534
 DPI  C55  C58   single    1.541  0.020  1.541
 DPI  C55  HC55  single    0.970  0.020  1.090
 DPI  C56  O57   double    1.221  0.020  1.221
 DPI  C56  N68   single    1.338  0.020  1.338
 DPI  C58  O59   single    1.400  0.020  1.400
 DPI  C58  C60   single    1.515  0.020  1.515
 DPI  C58  HC85  single    0.970  0.020  1.090
 DPI  O59  C1'   single    1.406  0.020  1.406
 DPI  C60  C61   aromatic  1.390  0.020  1.390
 DPI  C60  C62   aromatic  1.393  0.020  1.393
 DPI  C61  C63   aromatic  1.390  0.020  1.390
 DPI  C61  HC16  single    0.930  0.020  1.080
 DPI  C62  C64   aromatic  1.384  0.020  1.384
 DPI  C62  HC26  single    0.930  0.020  1.080
 DPI  C63  C65   aromatic  1.384  0.020  1.384
 DPI  C63  HC36  single    0.930  0.020  1.080
 DPI  C64  C65   aromatic  1.388  0.020  1.388
 DPI  C64  HC46  single    0.930  0.020  1.080
 DPI  C65  O66   single    1.377  0.020  1.377
 DPI  N68  C69   single    1.450  0.020  1.450
 DPI  N68  HN86  single    0.860  0.020  1.020
 DPI  C69  C70   single    1.553  0.020  1.553
 DPI  C69  C72   single    1.520  0.020  1.520
 DPI  C69  HC96  single    0.970  0.020  1.090
 DPI  C70  O71   deloc     1.243  0.020  1.243
 DPI  C70  O80   deloc     1.244  0.020  1.244
 DPI  C72  C73   aromatic  1.403  0.020  1.403
 DPI  C72  C74   single    1.388  0.020  1.388
 DPI  C73  C75   single    1.399  0.020  1.399
 DPI  C74  C77   aromatic  1.393  0.020  1.393
 DPI  C74  HC47  single    0.930  0.020  1.080
 DPI  C75  C76   aromatic  1.389  0.020  1.389
 DPI  C75  O79   single    1.345  0.020  1.345
 DPI  C76  C77   aromatic  1.388  0.020  1.388
 DPI  C76  HC67  single    0.930  0.020  1.080
 DPI  C77  O78   single    1.345  0.020  1.345
 DPI  O78  HO87  single    0.850  0.020  0.980
 DPI  O79  HO97  single    0.850  0.020  0.980
 DPI  C1'  C2'   single    1.521  0.020  1.521
 DPI  C1'  O6'   single    1.395  0.020  1.395
 DPI  C1'  HC'1  single    0.970  0.020  1.090
 DPI  C2'  C3'   single    1.535  0.020  1.535
 DPI  C2'  H2'1  single    0.970  0.020  1.090
 DPI  C2'  H2'2  single    0.970  0.020  1.090
 DPI  C3'  C4'   single    1.537  0.020  1.537
 DPI  C3'  C7'   single    1.530  0.020  1.530
 DPI  C3'  N8'   single    1.462  0.020  1.462
 DPI  C4'  C5'   single    1.527  0.020  1.527
 DPI  C4'  O9'   single    1.403  0.020  1.403
 DPI  C4'  HC'4  single    0.970  0.020  1.090
 DPI  C5'  O6'   single    1.426  0.020  1.426
 DPI  C5'  C1D   single    1.515  0.020  1.515
 DPI  C5'  HC'5  single    0.970  0.020  1.090
 DPI  C7'  H7'1  single    0.970  0.020  1.090
 DPI  C7'  H7'2  single    0.970  0.020  1.090
 DPI  C7'  H7'3  single    0.970  0.020  1.090
 DPI  N8'  H8'1  single    0.890  0.020  1.040
 DPI  N8'  H8'2  single    0.890  0.020  1.040
 DPI  O9'  HO'9  single    0.850  0.020  0.980
 DPI  C1D  H1'1  single    0.970  0.020  1.090
 DPI  C1D  H1'2  single    0.970  0.020  1.090
 DPI  C1D  H1'3  single    0.970  0.020  1.090
 DPI  C2D  C3D   single    1.523  0.020  1.523
 DPI  C2D  O7'   single    1.398  0.020  1.398
 DPI  C2D  HC'2  single    0.970  0.020  1.090
 DPI  C3D  C4D   single    1.527  0.020  1.527
 DPI  C3D  O8'   single    1.410  0.020  1.410
 DPI  C3D  HC'3  single    0.970  0.020  1.090
 DPI  C4D  C5D   single    1.525  0.020  1.525
 DPI  C4D  O9D   single    1.408  0.020  1.408
 DPI  C4D  HCA4  single    0.970  0.020  1.090
 DPI  C5D  C6'   single    1.529  0.020  1.529
 DPI  C5D  O1A   single    1.404  0.020  1.404
 DPI  C5D  HCA5  single    0.970  0.020  1.090
 DPI  C6'  O7'   single    1.416  0.020  1.416
 DPI  C6'  C2A   single    1.513  0.020  1.513
 DPI  C6'  HC'6  single    0.970  0.020  1.090
 DPI  O8'  C4A   single    1.397  0.020  1.397
 DPI  O9D  HOA9  single    0.850  0.020  0.980
 DPI  O1A  HOA1  single    0.850  0.020  0.980
 DPI  C4A  C5A   single    1.530  0.020  1.530
 DPI  C4A  O9A   single    1.397  0.020  1.397
 DPI  C4A  HCAA  single    0.970  0.020  1.090
 DPI  C5A  C6A   single    1.528  0.020  1.528
 DPI  C5A  O1B   single    1.406  0.020  1.406
 DPI  C5A  HCAB  single    0.970  0.020  1.090
 DPI  C6A  C7A   single    1.529  0.020  1.529
 DPI  C6A  O2B   single    1.404  0.020  1.404
 DPI  C6A  HCA6  single    0.970  0.020  1.090
 DPI  C7A  C8A   single    1.531  0.020  1.531
 DPI  C7A  O3B   single    1.409  0.020  1.409
 DPI  C7A  HCA7  single    0.970  0.020  1.090
 DPI  C8A  O9A   single    1.426  0.020  1.426
 DPI  C8A  C4B   single    1.513  0.020  1.513
 DPI  C8A  HCA8  single    0.970  0.020  1.090
 DPI  O1B  HOB1  single    0.850  0.020  0.980
 DPI  O2B  HOB2  single    0.850  0.020  0.980
 DPI  O3B  HOB3  single    0.850  0.020  0.980
 DPI  C4B  H4B1  single    0.970  0.020  1.090
 DPI  C4B  H4B2  single    0.970  0.020  1.090
 DPI  C4B  H4B3  single    0.970  0.020  1.090
 DPI  C28  C29   single    1.516  0.020  1.516
 DPI  C28  H281  single    0.970  0.020  1.090
 DPI  C28  H282  single    0.970  0.020  1.090
 DPI  C29  O30   double    1.227  0.020  1.227
 DPI  C29  N31   single    1.336  0.020  1.336
 DPI  N31  H311  single    0.860  0.020  1.020
 DPI  N31  H312  single    0.860  0.020  1.020
 DPI  C2A  O3A   single    1.410  0.020  1.410
 DPI  C2A  H2A1  single    0.970  0.020  1.090
 DPI  C2A  H2A2  single    0.970  0.020  1.090
 DPI  O3A  HOA3  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
 DPI  HC3   C1   HC2   107.43  3.000
 DPI  HC3   C1   HC1   107.46  3.000
 DPI  HC2   C1   HC1   107.50  3.000
 DPI  HC3   C1   N2    115.04  3.000
 DPI  HC2   C1   N2    109.60  3.000
 DPI  HC1   C1   N2    109.53  3.000
 DPI  HN2   N2   C3    109.47  3.000
 DPI  HN2   N2   C1    109.98  3.000
 DPI  C3    N2   C1    114.21  3.000
 DPI  HA    C3   C6    109.11  3.000
 DPI  HA    C3   C4    108.78  3.000
 DPI  C6    C3   C4    108.37  3.000
 DPI  HA    C3   N2    107.32  3.000
 DPI  C6    C3   N2    110.66  3.000
 DPI  C4    C3   N2    112.54  3.000
 DPI  N10   C4   O5    123.49  3.000
 DPI  N10   C4   C3    114.85  3.000
 DPI  O5    C4   C3    121.64  3.000
 DPI  HC62  C6   HC61  106.17  3.000
 DPI  HC62  C6   C7    108.66  3.000
 DPI  HC61  C6   C7    109.64  3.000
 DPI  HC62  C6   C3    109.22  3.000
 DPI  HC61  C6   C3    108.02  3.000
 DPI  C7    C6   C3    114.78  3.000
 DPI  HC7   C7   C9    107.94  3.000
 DPI  HC7   C7   C8    108.42  3.000
 DPI  C9    C7   C8    110.48  3.000
 DPI  HC7   C7   C6    108.27  3.000
 DPI  C9    C7   C6    109.62  3.000
 DPI  C8    C7   C6    111.99  3.000
 DPI  HD3   C8   HB2   107.60  3.000
 DPI  HD3   C8   HA1   107.26  3.000
 DPI  HB2   C8   HA1   107.69  3.000
 DPI  HD3   C8   C7    112.30  3.000
 DPI  HB2   C8   C7    110.83  3.000
 DPI  HA1   C8   C7    110.95  3.000
 DPI  HE3   C9   HD2   108.19  3.000
 DPI  HE3   C9   HB1   107.52  3.000
 DPI  HD2   C9   HB1   107.51  3.000
 DPI  HE3   C9   C7    111.19  3.000
 DPI  HD2   C9   C7    110.82  3.000
 DPI  HB1   C9   C7    111.45  3.000
 DPI  HN01  N10  C11   117.72  3.000
 DPI  HN01  N10  C4    117.39  3.000
 DPI  C11   N10  C4    124.46  3.000
 DPI  HC11  C11  C14   106.73  3.000
 DPI  HC11  C11  C12   106.17  3.000
 DPI  C14   C11  C12   111.75  3.000
 DPI  HC11  C11  N10   107.16  3.000
 DPI  C14   C11  N10   112.75  3.000
 DPI  C12   C11  N10   111.82  3.000
 DPI  N24   C12  O13   123.38  3.000
 DPI  N24   C12  C11   115.32  3.000
 DPI  O13   C12  C11   121.27  3.000
 DPI  HC41  C14  C16   108.92  3.000
 DPI  HC41  C14  O15   111.22  3.000
 DPI  C16   C14  O15   112.61  3.000
 DPI  HC41  C14  C11   107.09  3.000
 DPI  C16   C14  C11   110.91  3.000
 DPI  O15   C14  C11   105.94  3.000
 DPI  HO51  O15  C14   108.38  3.000
 DPI  C18   C16  C17   119.06  3.000
 DPI  C18   C16  C14   120.88  3.000
 DPI  C17   C16  C14   119.92  3.000
 DPI  HC71  C17  C19   119.48  3.000
 DPI  HC71  C17  C16   120.38  3.000
 DPI  C19   C17  C16   120.08  3.000
 DPI  HC81  C18  C20   119.11  3.000
 DPI  HC81  C18  C16   120.40  3.000
 DPI  C20   C18  C16   120.44  3.000
 DPI  C21   C19  C17   120.29  3.000
 DPI  C21   C19  CL1   119.51  3.000
 DPI  C17   C19  CL1   120.04  3.000
 DPI  HC02  C20  C21   119.42  3.000
 DPI  HC02  C20  C18   120.57  3.000
 DPI  C21   C20  C18   119.94  3.000
 DPI  O22   C21  C20   119.89  3.000
 DPI  O22   C21  C19   120.27  3.000
 DPI  C20   C21  C19   119.66  3.000
 DPI  C40   O22  C21   114.29  3.000
 DPI  HN42  N24  C25   117.50  3.000
 DPI  HN42  N24  C12   119.21  3.000
 DPI  C25   N24  C12   122.51  3.000
 DPI  HC52  C25  C28   107.48  3.000
 DPI  HC52  C25  C26   106.64  3.000
 DPI  C28   C25  C26   107.28  3.000
 DPI  HC52  C25  N24   108.79  3.000
 DPI  C28   C25  N24   111.33  3.000
 DPI  C26   C25  N24   114.99  3.000
 DPI  N32   C26  O27   123.87  3.000
 DPI  N32   C26  C25   116.45  3.000
 DPI  O27   C26  C25   119.52  3.000
 DPI  HN23  N32  C33   117.08  3.000
 DPI  HN23  N32  C26   118.61  3.000
 DPI  C33   N32  C26   122.44  3.000
 DPI  HC33  C33  C36   109.09  3.000
 DPI  HC33  C33  C34   110.79  3.000
 DPI  C36   C33  C34   107.17  3.000
 DPI  HC33  C33  N32   107.60  3.000
 DPI  C36   C33  N32   113.42  3.000
 DPI  C34   C33  N32   108.79  3.000
 DPI  N43   C34  O35   123.81  3.000
 DPI  N43   C34  C33   115.41  3.000
 DPI  O35   C34  C33   120.67  3.000
 DPI  C38   C36  C37   119.71  3.000
 DPI  C38   C36  C33   120.39  3.000
 DPI  C37   C36  C33   119.90  3.000
 DPI  HC73  C37  C39   119.23  3.000
 DPI  HC73  C37  C36   120.61  3.000
 DPI  C39   C37  C36   120.15  3.000
 DPI  HC83  C38  C40   120.79  3.000
 DPI  HC83  C38  C36   119.20  3.000
 DPI  C40   C38  C36   120.01  3.000
 DPI  O66   C39  C41   117.07  3.000
 DPI  O66   C39  C37   122.27  3.000
 DPI  C41   C39  C37   120.66  3.000
 DPI  C41   C40  C38   121.00  3.000
 DPI  C41   C40  O22   117.08  3.000
 DPI  C38   C40  O22   121.92  3.000
 DPI  O42   C41  C40   121.67  3.000
 DPI  O42   C41  C39   119.90  3.000
 DPI  C40   C41  C39   118.40  3.000
 DPI  C2D   O42  C41   116.87  3.000
 DPI  HN34  N43  C44   117.12  3.000
 DPI  HN34  N43  C34   120.59  3.000
 DPI  C44   N43  C34   120.61  3.000
 DPI  HC44  C44  C47   108.02  3.000
 DPI  HC44  C44  C45   110.13  3.000
 DPI  C47   C44  C45   107.99  3.000
 DPI  HC44  C44  N43   106.96  3.000
 DPI  C47   C44  N43   116.04  3.000
 DPI  C45   C44  N43   107.65  3.000
 DPI  N54   C45  O46   122.14  3.000
 DPI  N54   C45  C44   117.54  3.000
 DPI  O46   C45  C44   120.25  3.000
 DPI  C49   C47  C48   118.18  3.000
 DPI  C49   C47  C44   122.19  3.000
 DPI  C48   C47  C44   119.34  3.000
 DPI  HC84  C48  C50   118.01  3.000
 DPI  HC84  C48  C47   119.46  3.000
 DPI  C50   C48  C47   122.50  3.000
 DPI  HC94  C49  C51   119.05  3.000
 DPI  HC94  C49  C47   120.45  3.000
 DPI  C51   C49  C47   120.49  3.000
 DPI  C73   C50  C52   122.25  3.000
 DPI  C73   C50  C48   119.39  3.000
 DPI  C52   C50  C48   118.35  3.000
 DPI  HC15  C51  C52   119.38  3.000
 DPI  HC15  C51  C49   120.16  3.000
 DPI  C52   C51  C49   120.43  3.000
 DPI  O53   C52  C51   117.76  3.000
 DPI  O53   C52  C50   122.39  3.000
 DPI  C51   C52  C50   119.86  3.000
 DPI  HO35  O53  C52   110.18  3.000
 DPI  HN45  N54  C55   116.53  3.000
 DPI  HN45  N54  C45   114.98  3.000
 DPI  C55   N54  C45   128.45  3.000
 DPI  HC55  C55  C58   104.49  3.000
 DPI  HC55  C55  C56   107.68  3.000
 DPI  C58   C55  C56   115.47  3.000
 DPI  HC55  C55  N54   109.26  3.000
 DPI  C58   C55  N54   109.94  3.000
 DPI  C56   C55  N54   109.73  3.000
 DPI  N68   C56  O57   123.43  3.000
 DPI  N68   C56  C55   114.81  3.000
 DPI  O57   C56  C55   121.60  3.000
 DPI  HC85  C58  C60   109.50  3.000
 DPI  HC85  C58  O59   111.76  3.000
 DPI  C60   C58  O59   113.54  3.000
 DPI  HC85  C58  C55   107.63  3.000
 DPI  C60   C58  C55   106.71  3.000
 DPI  O59   C58  C55   107.39  3.000
 DPI  C1'   O59  C58   115.82  3.000
 DPI  C62   C60  C61   118.70  3.000
 DPI  C62   C60  C58   118.65  3.000
 DPI  C61   C60  C58   122.11  3.000
 DPI  HC16  C61  C63   118.76  3.000
 DPI  HC16  C61  C60   120.50  3.000
 DPI  C63   C61  C60   120.71  3.000
 DPI  HC26  C62  C64   119.09  3.000
 DPI  HC26  C62  C60   119.72  3.000
 DPI  C64   C62  C60   121.15  3.000
 DPI  HC36  C63  C65   120.20  3.000
 DPI  HC36  C63  C61   120.35  3.000
 DPI  C65   C63  C61   119.41  3.000
 DPI  HC46  C64  C65   120.53  3.000
 DPI  HC46  C64  C62   120.37  3.000
 DPI  C65   C64  C62   119.09  3.000
 DPI  O66   C65  C64   119.71  3.000
 DPI  O66   C65  C63   119.54  3.000
 DPI  C64   C65  C63   120.76  3.000
 DPI  C65   O66  C39   116.36  3.000
 DPI  HN86  N68  C69   118.25  3.000
 DPI  HN86  N68  C56   119.21  3.000
 DPI  C69   N68  C56   121.42  3.000
 DPI  HC96  C69  C72   107.19  3.000
 DPI  HC96  C69  C70   106.83  3.000
 DPI  C72   C69  C70   112.72  3.000
 DPI  HC96  C69  N68   106.56  3.000
 DPI  C72   C69  N68   109.01  3.000
 DPI  C70   C69  N68   114.11  3.000
 DPI  O80   C70  O71   128.29  3.000
 DPI  O80   C70  C69   114.55  3.000
 DPI  O71   C70  C69   117.14  3.000
 DPI  C74   C72  C73   119.99  3.000
 DPI  C74   C72  C69   120.28  3.000
 DPI  C73   C72  C69   119.73  3.000
 DPI  C75   C73  C72   118.79  3.000
 DPI  C75   C73  C50   119.01  3.000
 DPI  C72   C73  C50   122.04  3.000
 DPI  HC47  C74  C77   119.28  3.000
 DPI  HC47  C74  C72   120.38  3.000
 DPI  C77   C74  C72   120.33  3.000
 DPI  O79   C75  C76   121.88  3.000
 DPI  O79   C75  C73   116.87  3.000
 DPI  C76   C75  C73   121.25  3.000
 DPI  HC67  C76  C77   119.97  3.000
 DPI  HC67  C76  C75   120.78  3.000
 DPI  C77   C76  C75   119.25  3.000
 DPI  O78   C77  C76   117.27  3.000
 DPI  O78   C77  C74   122.37  3.000
 DPI  C76   C77  C74   120.36  3.000
 DPI  HO87  O78  C77   110.54  3.000
 DPI  HO97  O79  C75   110.57  3.000
 DPI  HC'1  C1'  O6'   104.87  3.000
 DPI  HC'1  C1'  C2'   109.45  3.000
 DPI  O6'   C1'  C2'   112.53  3.000
 DPI  HC'1  C1'  O59   109.52  3.000
 DPI  O6'   C1'  O59   111.46  3.000
 DPI  C2'   C1'  O59   108.92  3.000
 DPI  H2'2  C2'  H2'1  106.44  3.000
 DPI  H2'2  C2'  C3'   108.23  3.000
 DPI  H2'1  C2'  C3'   110.90  3.000
 DPI  H2'2  C2'  C1'   106.52  3.000
 DPI  H2'1  C2'  C1'   110.00  3.000
 DPI  C3'   C2'  C1'   114.35  3.000
 DPI  N8'   C3'  C7'   106.64  3.000
 DPI  N8'   C3'  C4'   105.97  3.000
 DPI  C7'   C3'  C4'   112.44  3.000
 DPI  N8'   C3'  C2'   112.63  3.000
 DPI  C7'   C3'  C2'   112.28  3.000
 DPI  C4'   C3'  C2'   106.80  3.000
 DPI  HC'4  C4'  O9'   110.50  3.000
 DPI  HC'4  C4'  C5'   106.56  3.000
 DPI  O9'   C4'  C5'   109.39  3.000
 DPI  HC'4  C4'  C3'   106.66  3.000
 DPI  O9'   C4'  C3'   111.53  3.000
 DPI  C5'   C4'  C3'   112.06  3.000
 DPI  HC'5  C5'  C1D   108.36  3.000
 DPI  HC'5  C5'  O6'   110.34  3.000
 DPI  C1D   C5'  O6'   106.74  3.000
 DPI  HC'5  C5'  C4'   109.65  3.000
 DPI  C1D   C5'  C4'   112.46  3.000
 DPI  O6'   C5'  C4'   109.25  3.000
 DPI  C5'   O6'  C1'   116.78  3.000
 DPI  H7'3  C7'  H7'2  107.41  3.000
 DPI  H7'3  C7'  H7'1  108.12  3.000
 DPI  H7'2  C7'  H7'1  107.32  3.000
 DPI  H7'3  C7'  C3'   110.77  3.000
 DPI  H7'2  C7'  C3'   109.75  3.000
 DPI  H7'1  C7'  C3'   113.26  3.000
 DPI  H8'2  N8'  H8'1  106.19  3.000
 DPI  H8'2  N8'  C3'   110.48  3.000
 DPI  H8'1  N8'  C3'   110.28  3.000
 DPI  HO'9  O9'  C4'   105.37  3.000
 DPI  H1'3  C1D  H1'2  108.27  3.000
 DPI  H1'3  C1D  H1'1  108.49  3.000
 DPI  H1'2  C1D  H1'1  107.57  3.000
 DPI  H1'3  C1D  C5'   111.22  3.000
 DPI  H1'2  C1D  C5'   110.54  3.000
 DPI  H1'1  C1D  C5'   110.63  3.000
 DPI  HC'2  C2D  O7'   109.77  3.000
 DPI  HC'2  C2D  C3D   109.89  3.000
 DPI  O7'   C2D  C3D   109.60  3.000
 DPI  HC'2  C2D  O42   111.24  3.000
 DPI  O7'   C2D  O42   107.95  3.000
 DPI  C3D   C2D  O42   108.35  3.000
 DPI  HC'3  C3D  O8'   111.35  3.000
 DPI  HC'3  C3D  C4D   109.36  3.000
 DPI  O8'   C3D  C4D   109.05  3.000
 DPI  HC'3  C3D  C2D   108.24  3.000
 DPI  O8'   C3D  C2D   110.12  3.000
 DPI  C4D   C3D  C2D   108.67  3.000
 DPI  HCA4  C4D  O9D   110.78  3.000
 DPI  HCA4  C4D  C5D   107.44  3.000
 DPI  O9D   C4D  C5D   108.15  3.000
 DPI  HCA4  C4D  C3D   108.12  3.000
 DPI  O9D   C4D  C3D   111.44  3.000
 DPI  C5D   C4D  C3D   110.84  3.000
 DPI  HCA5  C5D  O1A   111.24  3.000
 DPI  HCA5  C5D  C6'   108.31  3.000
 DPI  O1A   C5D  C6'   108.46  3.000
 DPI  HCA5  C5D  C4D   108.74  3.000
 DPI  O1A   C5D  C4D   111.19  3.000
 DPI  C6'   C5D  C4D   108.83  3.000
 DPI  HC'6  C6'  C2A   108.76  3.000
 DPI  HC'6  C6'  O7'   110.06  3.000
 DPI  C2A   C6'  O7'   108.06  3.000
 DPI  HC'6  C6'  C5D   108.37  3.000
 DPI  C2A   C6'  C5D   112.68  3.000
 DPI  O7'   C6'  C5D   108.90  3.000
 DPI  C6'   O7'  C2D   113.50  3.000
 DPI  C4A   O8'  C3D   116.20  3.000
 DPI  HOA9  O9D  C4D   109.07  3.000
 DPI  HOA1  O1A  C5D   107.97  3.000
 DPI  HCAA  C4A  O9A   105.08  3.000
 DPI  HCAA  C4A  C5A   109.17  3.000
 DPI  O9A   C4A  C5A   111.00  3.000
 DPI  HCAA  C4A  O8'   110.60  3.000
 DPI  O9A   C4A  O8'   112.65  3.000
 DPI  C5A   C4A  O8'   108.29  3.000
 DPI  HCAB  C5A  O1B   105.79  3.000
 DPI  HCAB  C5A  C6A   109.38  3.000
 DPI  O1B   C5A  C6A   113.07  3.000
 DPI  HCAB  C5A  C4A   108.58  3.000
 DPI  O1B   C5A  C4A   110.32  3.000
 DPI  C6A   C5A  C4A   109.56  3.000
 DPI  HCA6  C6A  O2B   110.75  3.000
 DPI  HCA6  C6A  C7A   107.30  3.000
 DPI  O2B   C6A  C7A   112.30  3.000
 DPI  HCA6  C6A  C5A   107.18  3.000
 DPI  O2B   C6A  C5A   108.60  3.000
 DPI  C7A   C6A  C5A   110.59  3.000
 DPI  HCA7  C7A  O3B   105.15  3.000
 DPI  HCA7  C7A  C8A   109.11  3.000
 DPI  O3B   C7A  C8A   111.91  3.000
 DPI  HCA7  C7A  C6A   109.58  3.000
 DPI  O3B   C7A  C6A   111.20  3.000
 DPI  C8A   C7A  C6A   109.77  3.000
 DPI  HCA8  C8A  C4B   108.64  3.000
 DPI  HCA8  C8A  O9A   109.70  3.000
 DPI  C4B   C8A  O9A   107.26  3.000
 DPI  HCA8  C8A  C7A   108.04  3.000
 DPI  C4B   C8A  C7A   113.27  3.000
 DPI  O9A   C8A  C7A   109.89  3.000
 DPI  C8A   O9A  C4A   115.78  3.000
 DPI  HOB1  O1B  C5A   109.64  3.000
 DPI  HOB2  O2B  C6A   107.72  3.000
 DPI  HOB3  O3B  C7A   108.82  3.000
 DPI  H4B3  C4B  H4B2  107.56  3.000
 DPI  H4B3  C4B  H4B1  108.21  3.000
 DPI  H4B2  C4B  H4B1  108.58  3.000
 DPI  H4B3  C4B  C8A   110.44  3.000
 DPI  H4B2  C4B  C8A   110.52  3.000
 DPI  H4B1  C4B  C8A   111.41  3.000
 DPI  H282  C28  H281  107.43  3.000
 DPI  H282  C28  C29   112.06  3.000
 DPI  H281  C28  C29   108.53  3.000
 DPI  H282  C28  C25   108.42  3.000
 DPI  H281  C28  C25   108.50  3.000
 DPI  C29   C28  C25   111.75  3.000
 DPI  N31   C29  O30   123.04  3.000
 DPI  N31   C29  C28   116.26  3.000
 DPI  O30   C29  C28   120.68  3.000
 DPI  H312  N31  H311  117.25  3.000
 DPI  H312  N31  C29   122.31  3.000
 DPI  H311  N31  C29   120.45  3.000
 DPI  H2A2  C2A  H2A1  107.33  3.000
 DPI  H2A2  C2A  O3A   111.29  3.000
 DPI  H2A1  C2A  O3A   111.98  3.000
 DPI  H2A2  C2A  C6'   108.55  3.000
 DPI  H2A1  C2A  C6'   108.99  3.000
 DPI  O3A   C2A  C6'   108.62  3.000
 DPI  HOA3  O3A  C2A   108.23  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
 DPI  CONST_01   C21   C19  C17  C16     0.00   0.0  0
 DPI  CONST_02   C21   C20  C18  C16     0.00   0.0  0
 DPI  CONST_03   C20   C18  C16  C17     0.00   0.0  0
 DPI  CONST_04   C20   C21  C19  C17     0.00   0.0  0
 DPI  CONST_05   C19   C17  C16  C18     0.00   0.0  0
 DPI  CONST_06   C19   C21  C20  C18     0.00   0.0  0
 DPI  CONST_11   C41   C39  C37  C36     0.00   0.0  0
 DPI  CONST_12   C41   C40  C38  C36     0.00   0.0  0
 DPI  CONST_13   C40   C38  C36  C37     0.00   0.0  0
 DPI  CONST_14   C40   C41  C39  C37     0.00   0.0  0
 DPI  CONST_16   C39   C37  C36  C38     0.00   0.0  0
 DPI  CONST_17   C39   C41  C40  C38     0.00   0.0  0
 DPI  CONST_21   C52   C50  C48  C47     0.00   0.0  0
 DPI  CONST_22   C73   C50  C48  C47   180.00   0.0  0
 DPI  CONST_23   C52   C51  C49  C47     0.00   0.0  0
 DPI  CONST_24   C51   C49  C47  C48     0.00   0.0  0
 DPI  CONST_25   C51   C52  C50  C48     0.00   0.0  0
 DPI  CONST_28   C50   C48  C47  C49     0.00   0.0  0
 DPI  CONST_29   C50   C52  C51  C49     0.00   0.0  0
 DPI  CONST_30   C74   C72  C73  C50   180.00   0.0  0
 DPI  CONST_31   C76   C75  C73  C50   180.00   0.0  0
 DPI  CONST_32   C73   C50  C52  C51   180.00   0.0  0
 DPI  CONST_35   C65   C63  C61  C60     0.00   0.0  0
 DPI  CONST_36   C65   C64  C62  C60     0.00   0.0  0
 DPI  CONST_37   C64   C62  C60  C61     0.00   0.0  0
 DPI  CONST_38   C64   C65  C63  C61     0.00   0.0  0
 DPI  CONST_39   C63   C61  C60  C62     0.00   0.0  0
 DPI  CONST_40   C63   C65  C64  C62     0.00   0.0  0
 DPI  CONST_41   C76   C75  C73  C72     0.00   0.0  0
 DPI  CONST_42   C76   C77  C74  C72     0.00   0.0  0
 DPI  CONST_43   C77   C74  C72  C73     0.00   0.0  0
 DPI  CONST_44   C77   C76  C75  C73     0.00   0.0  0
 DPI  CONST_45   C75   C73  C72  C74     0.00   0.0  0
 DPI  CONST_46   C75   C76  C77  C74     0.00   0.0  0
 DPI  CONST_47   C25   N24  C12  C11   180.00   0.0  0
 DPI  CONST_50   C55   N54  C45  C44     0.00   0.0  0
 DPI  CONST_52   C16   C17  C19  CL1   180.00   0.0  0
 DPI  CONST_53   C20   C21  C19  CL1   180.00   0.0  0
 DPI  CONST_54   O22   C21  C19  CL1     0.00   0.0  0
 DPI  CONST_55   O42   C41  C40  O22     0.00   0.0  0
 DPI  CONST_56   O42   C41  C39  C37   180.00   0.0  0
 DPI  CONST_57   O42   C41  C40  C38   180.00   0.0  0
 DPI  CONST_58   O66   C39  C41  O42     0.00   0.0  0
 DPI  CONST_59   O53   C52  C50  C48   180.00   0.0  0
 DPI  CONST_60   O53   C52  C51  C49   180.00   0.0  0
 DPI  CONST_61   O79   C75  C73  C50     0.00   0.0  0
 DPI  CONST_62   C73   C50  C52  O53     0.00   0.0  0
 DPI  CONST_63   O79   C75  C73  C72   180.00   0.0  0
 DPI  CONST_64   O78   C77  C74  C72   180.00   0.0  0
 DPI  CONST_65   O78   C77  C76  C75   180.00   0.0  0
 DPI  CONST_66   O79   C75  C76  C77   180.00   0.0  0
 DPI  CONST_67   C25   N24  C12  O13     0.00   0.0  0
 DPI  CONST_68   C33   N32  C26  O27     0.00   0.0  0
 DPI  CONST_70   C55   N54  C45  O46   180.00   0.0  0
 DPI  CONST_71   C69   N68  C56  O57     0.00   0.0  0
 DPI  CONST_72   HC71  C17  C16  C14     0.00   0.0  0
 DPI  CONST_73   HC81  C18  C16  C14     0.00   0.0  0
 DPI  CONST_74   HC02  C20  C18  C16   180.00   0.0  0
 DPI  CONST_75   HC81  C18  C16  C17   180.00   0.0  0
 DPI  CONST_76   HC71  C17  C16  C18   180.00   0.0  0
 DPI  CONST_77   HC02  C20  C21  C19   180.00   0.0  0
 DPI  CONST_78   HC71  C17  C19  C21   180.00   0.0  0
 DPI  CONST_79   HC81  C18  C20  C21   180.00   0.0  0
 DPI  CONST_80   HC02  C20  C21  O22     0.00   0.0  0
 DPI  CONST_81   HC83  C38  C40  O22     0.00   0.0  0
 DPI  CONST_82   HC73  C37  C36  C33     0.00   0.0  0
 DPI  CONST_83   HC83  C38  C36  C33     0.00   0.0  0
 DPI  CONST_84   HC83  C38  C36  C37   180.00   0.0  0
 DPI  CONST_85   HC73  C37  C36  C38   180.00   0.0  0
 DPI  CONST_86   HC73  C37  C39  C41   180.00   0.0  0
 DPI  CONST_87   HC83  C38  C40  C41   180.00   0.0  0
 DPI  CONST_88   HC84  C48  C47  C44     0.00   0.0  0
 DPI  CONST_89   HC94  C49  C47  C44     0.00   0.0  0
 DPI  CONST_90   HC15  C51  C49  C47   180.00   0.0  0
 DPI  CONST_91   HC94  C49  C47  C48   180.00   0.0  0
 DPI  CONST_92   HC84  C48  C47  C49   180.00   0.0  0
 DPI  CONST_93   HC15  C51  C52  C50   180.00   0.0  0
 DPI  CONST_94   HC84  C48  C50  C52   180.00   0.0  0
 DPI  CONST_95   HC94  C49  C51  C52   180.00   0.0  0
 DPI  CONST_96   HC16  C61  C60  C58     0.00   0.0  0
 DPI  CONST_97   HC26  C62  C60  C58     0.00   0.0  0
 DPI  CONST_98   HC36  C63  C61  C60   180.00   0.0  0
 DPI  CONST_99   HC46  C64  C62  C60   180.00   0.0  0
 DPI  CONST_100  HC26  C62  C60  C61   180.00   0.0  0
 DPI  CONST_101  HC16  C61  C60  C62   180.00   0.0  0
 DPI  CONST_102  HC46  C64  C65  C63   180.00   0.0  0
 DPI  CONST_103  HC36  C63  C65  C64   180.00   0.0  0
 DPI  CONST_104  HC16  C61  C63  C65   180.00   0.0  0
 DPI  CONST_105  HC26  C62  C64  C65   180.00   0.0  0
 DPI  CONST_106  HC73  C37  C39  O66     0.00   0.0  0
 DPI  CONST_107  HC36  C63  C65  O66     0.00   0.0  0
 DPI  CONST_108  HC46  C64  C65  O66     0.00   0.0  0
 DPI  CONST_109  HC47  C74  C72  C69     0.00   0.0  0
 DPI  CONST_110  HC84  C48  C50  C73     0.00   0.0  0
 DPI  CONST_111  HC47  C74  C72  C73   180.00   0.0  0
 DPI  CONST_112  HC67  C76  C75  C73   180.00   0.0  0
 DPI  CONST_113  HC67  C76  C77  C74   180.00   0.0  0
 DPI  CONST_114  HC47  C74  C77  C76   180.00   0.0  0
 DPI  CONST_115  HN42  N24  C12  C11     0.00   0.0  0
 DPI  CONST_116  HN23  N32  C26  C25     0.00   0.0  0
 DPI  CONST_117  HN34  N43  C34  C33     0.00   0.0  0
 DPI  CONST_118  HN45  N54  C45  C44   180.00   0.0  0
 DPI  CONST_119  HN86  N68  C56  C55     0.00   0.0  0
 DPI  CONST_120  HN42  N24  C12  O13   180.00   0.0  0
 DPI  CONST_121  HN23  N32  C26  O27   180.00   0.0  0
 DPI  CONST_122  HN34  N43  C34  O35   180.00   0.0  0
 DPI  CONST_123  HN45  N54  C45  O46     0.00   0.0  0
 DPI  CONST_124  HN86  N68  C56  O57   180.00   0.0  0
 DPI  CONST_125  C11   N10  C4   C3    180.00   0.0  0
 DPI  CONST_126  C11   N10  C4   O5      0.00   0.0  0
 DPI  CONST_127  HN01  N10  C4   C3      0.00   0.0  0
 DPI  CONST_128  HN01  N10  C4   O5    180.00   0.0  0
 DPI  CONST_129  H311  N31  C29  C28   180.00   0.0  0
 DPI  CONST_130  H312  N31  C29  C28     0.00   0.0  0
 DPI  CONST_131  H311  N31  C29  O30     0.00   0.0  0
 DPI  CONST_132  H312  N31  C29  O30   180.00   0.0  0
 DPI  Var_01     C2D   O42  C41  C39   107.66  30.0  2
 DPI  Var_02     C2D   O42  C41  C40   -74.47  30.0  2
 DPI  Var_03     O30   C29  C28  C25   -64.52  30.0  3
 DPI  Var_04     N31   C29  C28  C25   114.21  30.0  3
 DPI  Var_05     C8    C7   C6   C3     70.29  30.0  3
 DPI  Var_06     C9    C7   C6   C3   -166.71  30.0  3
 DPI  Var_07     HC1   C1   N2   C3    178.71  30.0  3
 DPI  Var_08     HC2   C1   N2   C3     61.00  30.0  3
 DPI  Var_09     HC3   C1   N2   C3    -60.15  30.0  3
 DPI  Var_10     HC7   C7   C6   C3    -49.20  30.0  3
 DPI  Var_11     HA1   C8   C7   C6   -179.71  30.0  3
 DPI  Var_12     HB2   C8   C7   C6     60.70  30.0  3
 DPI  Var_13     HD3   C8   C7   C6    -59.69  30.0  3
 DPI  Var_14     HB1   C9   C7   C6     58.34  30.0  3
 DPI  Var_15     HD2   C9   C7   C6    -61.35  30.0  3
 DPI  Var_16     HE3   C9   C7   C6    178.28  30.0  3
 DPI  Var_17     HC61  C6   C7   C8   -167.93  30.0  2
 DPI  Var_18     HC62  C6   C7   C8    -52.30  30.0  2
 DPI  Var_19     HB1   C9   C7   C8   -177.78  30.0  3
 DPI  Var_20     HD2   C9   C7   C8     62.54  30.0  3
 DPI  Var_21     HE3   C9   C7   C8    -57.83  30.0  3
 DPI  Var_22     HC61  C6   C7   C9    -44.94  30.0  2
 DPI  Var_23     HC62  C6   C7   C9     70.69  30.0  2
 DPI  Var_24     HA1   C8   C7   C9     57.78  30.0  3
 DPI  Var_25     HB2   C8   C7   C9    -61.80  30.0  3
 DPI  Var_26     HD3   C8   C7   C9    177.81  30.0  3
 DPI  Var_27     H281  C28  C29  O30    55.08  30.0  1
 DPI  Var_28     H282  C28  C29  O30   173.55  30.0  1
 DPI  Var_29     H281  C28  C29  N31  -126.19  30.0  1
 DPI  Var_30     H282  C28  C29  N31    -7.72  30.0  1

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
 DPI  chir_01  C3   N2   C4   C6   negativ
 DPI  chir_02  C11  N10  C12  C14  negativ
 DPI  chir_03  C14  O15  C11  C16  negativ
 DPI  chir_04  C25  N24  C26  C28  positiv
 DPI  chir_05  C33  N32  C34  C36  negativ
 DPI  chir_06  C44  N43  C45  C47  negativ
 DPI  chir_07  C55  N54  C56  C58  positiv
 DPI  chir_08  C58  O59  C55  C60  negativ
 DPI  chir_09  C69  N68  C70  C72  positiv
 DPI  chir_10  C1'  O59  C2'  O6'  negativ
 DPI  chir_11  C3'  C7'  C4'  C2'  negativ
 DPI  chir_12  C4'  O9'  C5'  C3'  negativ
 DPI  chir_13  C5'  O6'  C4'  C1D  positiv
 DPI  chir_14  C2D  O42  C3D  O7'  negativ
 DPI  chir_15  C3D  O8'  C4D  C2D  positiv
 DPI  chir_16  C4D  O9D  C3D  C5D  positiv
 DPI  chir_17  C5D  O1A  C6'  C4D  positiv
 DPI  chir_18  C6'  O7'  C5D  C2A  negativ
 DPI  chir_19  C4A  O8'  O9A  C5A  positiv
 DPI  chir_20  C5A  O1B  C4A  C6A  negativ
 DPI  chir_21  C6A  O2B  C5A  C7A  negativ
 DPI  chir_22  C7A  O3B  C8A  C6A  negativ
 DPI  chir_23  C8A  O9A  C7A  C4B  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
 DPI  plan-1   CL1   0.020
 DPI  plan-1   C14   0.020
 DPI  plan-1   C16   0.020
 DPI  plan-1   C17   0.020
 DPI  plan-1   C18   0.020
 DPI  plan-1   C19   0.020
 DPI  plan-1   C20   0.020
 DPI  plan-1   C21   0.020
 DPI  plan-1   O22   0.020
 DPI  plan-1   HC71  0.020
 DPI  plan-1   HC81  0.020
 DPI  plan-1   HC02  0.020
 DPI  plan-2   C44   0.020
 DPI  plan-2   C45   0.020
 DPI  plan-2   O46   0.020
 DPI  plan-2   N54   0.020
 DPI  plan-2   C55   0.020
 DPI  plan-2   HN45  0.020
 DPI  plan-3   C55   0.020
 DPI  plan-3   C56   0.020
 DPI  plan-3   O57   0.020
 DPI  plan-3   N68   0.020
 DPI  plan-3   C69   0.020
 DPI  plan-3   HN86  0.020
 DPI  plan-4   C28   0.020
 DPI  plan-4   C29   0.020
 DPI  plan-4   O30   0.020
 DPI  plan-4   N31   0.020
 DPI  plan-4   H311  0.020
 DPI  plan-4   H312  0.020
 DPI  plan-5   O22   0.020
 DPI  plan-5   C33   0.020
 DPI  plan-5   C36   0.020
 DPI  plan-5   C37   0.020
 DPI  plan-5   C38   0.020
 DPI  plan-5   C39   0.020
 DPI  plan-5   C40   0.020
 DPI  plan-5   C41   0.020
 DPI  plan-5   O42   0.020
 DPI  plan-5   O66   0.020
 DPI  plan-5   HC73  0.020
 DPI  plan-5   HC83  0.020
 DPI  plan-6   C69   0.020
 DPI  plan-6   C70   0.020
 DPI  plan-6   O71   0.020
 DPI  plan-6   O80   0.020
 DPI  plan-7   C44   0.020
 DPI  plan-7   C47   0.020
 DPI  plan-7   C48   0.020
 DPI  plan-7   C49   0.020
 DPI  plan-7   C50   0.020
 DPI  plan-7   C51   0.020
 DPI  plan-7   C52   0.020
 DPI  plan-7   O53   0.020
 DPI  plan-7   C73   0.020
 DPI  plan-7   HC84  0.020
 DPI  plan-7   HC94  0.020
 DPI  plan-7   HC15  0.020
 DPI  plan-8   C58   0.020
 DPI  plan-8   C60   0.020
 DPI  plan-8   C61   0.020
 DPI  plan-8   C62   0.020
 DPI  plan-8   C63   0.020
 DPI  plan-8   C64   0.020
 DPI  plan-8   C65   0.020
 DPI  plan-8   O66   0.020
 DPI  plan-8   HC16  0.020
 DPI  plan-8   HC26  0.020
 DPI  plan-8   HC36  0.020
 DPI  plan-8   HC46  0.020
 DPI  plan-9   C50   0.020
 DPI  plan-9   C69   0.020
 DPI  plan-9   C72   0.020
 DPI  plan-9   C73   0.020
 DPI  plan-9   C74   0.020
 DPI  plan-9   C75   0.020
 DPI  plan-9   C76   0.020
 DPI  plan-9   C77   0.020
 DPI  plan-9   O78   0.020
 DPI  plan-9   O79   0.020
 DPI  plan-9   HC47  0.020
 DPI  plan-9   HC67  0.020
 DPI  plan-10  C3    0.020
 DPI  plan-10  C4    0.020
 DPI  plan-10  O5    0.020
 DPI  plan-10  N10   0.020
 DPI  plan-10  C11   0.020
 DPI  plan-10  HN01  0.020
 DPI  plan-11  C11   0.020
 DPI  plan-11  C12   0.020
 DPI  plan-11  O13   0.020
 DPI  plan-11  N24   0.020
 DPI  plan-11  C25   0.020
 DPI  plan-11  HN42  0.020
 DPI  plan-12  C25   0.020
 DPI  plan-12  C26   0.020
 DPI  plan-12  O27   0.020
 DPI  plan-12  N32   0.020
 DPI  plan-12  C33   0.020
 DPI  plan-12  HN23  0.020
 DPI  plan-13  C33   0.020
 DPI  plan-13  C34   0.020
 DPI  plan-13  O35   0.020
 DPI  plan-13  N43   0.020
 DPI  plan-13  C44   0.020
 DPI  plan-13  HN34  0.020

