# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 09:51:13 2020
#   Inital geometry file: a 371 line input string
#   Ligand name: (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,48-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-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]6C[C@](C)(N)C(O)(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(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
 DBL  DBL  '(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,48-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-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  155  91  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DBL
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
 DBL  C1    C   CH3    0  -0.524   2.8047  -15.9655  -11.0650
 DBL  N2    N   NH1    0  -0.559   2.3418  -16.2983   -9.7334
 DBL  C3    C   CH1    0  -0.220   2.8283  -15.4167   -8.7040
 DBL  C4    C   C      0   0.550   2.3167  -13.9824   -8.8751
 DBL  O5    O   O      0  -0.486   1.1646  -13.7462   -9.2070
 DBL  C6    C   CH2    0  -0.429   2.4222  -15.8754   -7.2986
 DBL  C7    C   CH1    0  -0.216   2.9179  -17.2577   -6.8479
 DBL  C8    C   CH3    0  -0.672   4.4017  -17.4666   -7.1312
 DBL  C9    C   CH3    0  -0.654   2.0879  -18.4142   -7.3986
 DBL  N10   N   NH1    0  -0.653   3.2051  -13.0064   -8.6031
 DBL  CL1   CL  CL     0  -0.079   3.6618   -5.8728  -10.3671
 DBL  CL2   CL  CL     0  -0.092  -2.2864   -1.5931   -4.5533
 DBL  C11   C   CH1    0  -0.248   2.8328  -11.6169   -8.5748
 DBL  C12   C   C      0   0.586   3.8009  -10.8768   -7.6568
 DBL  O13   O   O      0  -0.473   4.9243  -11.2959   -7.4313
 DBL  C14   C   CH1    0   0.009   2.8611  -11.0205  -10.0135
 DBL  O15   O   OH1    0  -0.650   4.1557  -11.0286  -10.5354
 DBL  C16   C   CR6    0   0.041   2.3212   -9.6148  -10.0276
 DBL  C17   C   CR16   0  -0.267   3.1433   -8.5189  -10.2530
 DBL  C18   C   CR16   0  -0.296   0.9717   -9.4060   -9.7530
 DBL  C19   C   CR6    0  -0.110   2.6247   -7.2364  -10.1557
 DBL  C20   C   CR16   0  -0.284   0.4592   -8.1241   -9.6493
 DBL  C21   C   CR6    0   0.343   1.2879   -7.0293   -9.8410
 DBL  O22   O   O2     0  -0.495   0.7909   -5.7640   -9.7154
 DBL  N24   N   NH1    0  -0.644   3.3225   -9.7307   -7.1551
 DBL  C25   C   CH1    0  -0.150   4.1107   -8.8239   -6.3461
 DBL  C26   C   C      0   0.528   3.1035   -7.8993   -5.6468
 DBL  O27   O   O      0  -0.458   2.0452   -8.3457   -5.2401
 DBL  C28   C   CH2    0  -0.633   5.1782   -8.1222   -7.1894
 DBL  C29   C   C      0   0.501   6.2576   -7.4578   -6.3543
 DBL  O30   O   O      0  -0.466   6.6975   -7.9859   -5.3453
 DBL  N31   N   NH2    0  -0.792   6.6710   -6.2656   -6.8066
 DBL  N32   N   NH1    0  -0.663   3.4323   -6.6011   -5.5339
 DBL  C33   C   CH1    0  -0.236   2.5001   -5.6083   -5.0675
 DBL  C34   C   C      0   0.544   3.3055   -4.4046   -4.5803
 DBL  O35   O   O      0  -0.452   4.2655   -4.0037   -5.2140
 DBL  C36   C   CR6    0   0.117   1.5885   -5.0955   -6.1865
 DBL  C37   C   CR16   0  -0.348   0.7806   -3.9858   -5.9849
 DBL  C38   C   CR16   0  -0.398   1.5963   -5.6961   -7.4363
 DBL  C39   C   CR6    0   0.286   0.0462   -3.4646   -7.0390
 DBL  C40   C   CR6    0   0.351   0.8199   -5.2028   -8.4705
 DBL  C41   C   CR6    0   0.200   0.0455   -4.0554   -8.2993
 DBL  O42   O   OH1    0  -0.607  -0.6503   -3.5822   -9.3438
 DBL  N43   N   NH1    0  -0.634   2.8175   -3.7930   -3.4943
 DBL  C44   C   CH1    0  -0.320   3.1810   -2.4374   -3.1773
 DBL  C45   C   C      0   0.559   2.0562   -1.8392   -2.3237
 DBL  O46   O   O      0  -0.468   1.2625   -2.5695   -1.7531
 DBL  C47   C   CR6    0   0.180   4.4727   -2.2468   -2.4132
 DBL  C48   C   CR16   0  -0.329   5.4542   -1.4221   -2.9321
 DBL  C49   C   CR16   0  -0.278   4.6422   -2.7491   -1.1238
 DBL  C50   C   CR6    0  -0.158   6.5511   -1.0128   -2.1793
 DBL  C51   C   CR16   0  -0.322   5.7469   -2.4015   -0.3710
 DBL  C52   C   CR6    0   0.344   6.6912   -1.5089   -0.8815
 DBL  O53   O   OH1    0  -0.610   7.7114   -1.1474   -0.0862
 DBL  N54   N   NH1    0  -0.602   2.0395   -0.5059   -2.1756
 DBL  C55   C   CH1    0  -0.273   2.7966    0.4821   -2.8942
 DBL  C56   C   C      0   0.607   3.8266    1.1335   -1.9587
 DBL  O57   O   O      0  -0.472   3.6594    1.1560   -0.7519
 DBL  C58   C   CH1    0   0.007   1.8259    1.4587   -3.5910
 DBL  O59   O   O2     0  -0.503   1.0301    2.0223   -2.5908
 DBL  C60   C   CR6    0   0.068   1.0274    0.6297   -4.5769
 DBL  C61   C   CR16   0  -0.288   1.6203    0.2374   -5.7741
 DBL  C62   C   CR16   0  -0.264  -0.2030    0.0934   -4.2256
 DBL  C63   C   CR16   0  -0.289   1.0357   -0.7315   -6.5697
 DBL  C64   C   CR6    0  -0.108  -0.7908   -0.8765   -5.0248
 DBL  C65   C   CR6    0   0.371  -0.1611   -1.3166   -6.1798
 DBL  O66   O   O2     0  -0.520  -0.7221   -2.3348   -6.8998
 DBL  N68   N   NH1    0  -0.612   4.9315    1.5785   -2.5705
 DBL  C69   C   CH1    0  -0.250   6.1496    1.8862   -1.8451
 DBL  C70   C   C      0   0.418   6.3000    3.3908   -1.5055
 DBL  O71   O   O      0  -0.589   5.8602    4.1959   -2.3434
 DBL  C72   C   CR6    0   0.106   7.3375    1.3478   -2.6307
 DBL  C73   C   CR6    0  -0.175   7.5218   -0.0401   -2.7423
 DBL  C74   C   CR16   0  -0.480   8.2289    2.2121   -3.2482
 DBL  C75   C   CR6    0   0.369   8.6147   -0.5238   -3.4717
 DBL  C76   C   CR16   0  -0.439   9.5228    0.3423   -4.0662
 DBL  C77   C   CR6    0   0.411   9.3227    1.7093   -3.9536
 DBL  O78   O   OH1    0  -0.631  10.2134    2.5168   -4.5558
 DBL  O79   O   OH1    0  -0.614   8.8326   -1.8418   -3.6287
 DBL  O80   O   OC    -1  -0.595   6.8874    3.6373   -0.4374
 DBL  C1'   C   CH1    0   0.273   0.4426    3.2687   -2.8829
 DBL  C2'   C   CH2    0  -0.475  -0.7786    3.4580   -2.0009
 DBL  C3'   C   CT     0   0.022  -0.4704    3.8133   -0.5414
 DBL  C4'   C   CT     0   0.508   0.5451    4.9815   -0.5599
 DBL  C5'   C   CH1    0  -0.036   1.7730    4.5982   -1.4173
 DBL  O6'   O   O2     0  -0.490   1.3692    4.2999   -2.7478
 DBL  C7'   C   CH3    0  -0.664   0.0752    2.6043    0.2338
 DBL  N8'   N   NH2    0  -0.790  -1.7193    4.2829    0.0551
 DBL  O9'   O   OH1    0  -0.668  -0.1017    6.0956   -1.0953
 DBL  O1'   O   OH1    0  -0.673   0.9300    5.2033    0.7693
 DBL  C2B   C   CH3    0  -0.745   2.8269    5.6860   -1.5159
 DBL  HC1   H   HCH3   0   0.237   2.3691  -16.6589  -11.7838
 DBL  HC2   H   HCH3   0   0.225   3.8890  -16.0809  -11.1168
 DBL  HC3   H   HCH3   0   0.195   2.5634  -14.9481  -11.4019
 DBL  HN2   H   HNH1   0   0.343   1.3300  -16.3200   -9.7102
 DBL  HA    H   HCH1   0   0.249   3.9225  -15.4077   -8.7672
 DBL  HC61  H   HCH2   0   0.233   1.3308  -15.8397   -7.2136
 DBL  HC62  H   HCH2   0   0.237   2.8039  -15.1311   -6.5927
 DBL  HC7   H   HCH1   0   0.220   2.7886  -17.2649   -5.7597
 DBL  HA1   H   HCH3   0   0.230   4.7582  -18.3847   -6.6611
 DBL  HB2   H   HCH3   0   0.223   5.0084  -16.6433   -6.7477
 DBL  HD3   H   HCH3   0   0.220   4.5916  -17.5538   -8.2028
 DBL  HB1   H   HCH3   0   0.225   2.2071  -18.5079   -8.4768
 DBL  HD2   H   HCH3   0   0.215   2.3914  -19.3567   -6.9378
 DBL  HE3   H   HCH3   0   0.216   1.0254  -18.2731   -7.1900
 DBL  HN01  H   HNH1   0   0.405   4.1355  -13.2470   -8.2934
 DBL  HC11  H   HCH1   0   0.296   1.8125  -11.5281   -8.1912
 DBL  HC41  H   HCH1   0   0.269   2.1845  -11.6483  -10.6091
 DBL  HO51  H   HOH1   0   0.460   4.4651  -11.9397  -10.5815
 DBL  HC71  H   HCR6   0   0.293   4.1927   -8.6493  -10.4767
 DBL  HC81  H   HCR6   0   0.276   0.3102  -10.2512   -9.6050
 DBL  HC02  H   HCR6   0   0.291  -0.5863   -7.9674   -9.4169
 DBL  HN42  H   HNH1   0   0.404   2.3492   -9.5132   -7.3013
 DBL  HC52  H   HCH1   0   0.314   4.6115   -9.3937   -5.5557
 DBL  H281  H   HCH2   0   0.248   4.7210   -7.4337   -7.9042
 DBL  H282  H   HCH2   0   0.327   5.6889   -8.8779   -7.7903
 DBL  H311  H   HNH2   0   0.408   6.3629   -5.8919   -7.6884
 DBL  H312  H   HNH2   0   0.410   7.4327   -5.7869   -6.3512
 DBL  HN23  H   HNH1   0   0.410   4.2750   -6.2299   -5.9470
 DBL  HC33  H   HCH1   0   0.316   1.8996   -6.0317   -4.2602
 DBL  HC73  H   HCR6   0   0.266   0.7254   -3.5041   -5.0168
 DBL  HC83  H   HCR6   0   0.241   2.2268   -6.5523   -7.6189
 DBL  HO24  H   HOH1   0   0.481  -1.0954   -2.7590   -9.1070
 DBL  HN34  H   HNH1   0   0.415   2.0577   -4.2030   -2.9691
 DBL  HC44  H   HCH1   0   0.287   3.2615   -1.8947   -4.1237
 DBL  HC84  H   HCR6   0   0.271   5.3601   -1.0478   -3.9458
 DBL  HC94  H   HCR6   0   0.265   3.8995   -3.4059   -0.6865
 DBL  HC15  H   HCR6   0   0.271   5.8706   -2.7926    0.6308
 DBL  HO35  H   HOH1   0   0.477   8.2979   -0.5375   -0.5543
 DBL  HN45  H   HNH1   0   0.405   1.3650   -0.1537   -1.5098
 DBL  HC55  H   HCH1   0   0.277   3.3506   -0.0003   -3.6966
 DBL  HC85  H   HCH1   0   0.275   2.4151    2.2161   -4.1257
 DBL  HC16  H   HCR6   0   0.275   2.5674    0.6678   -6.0775
 DBL  HC26  H   HCR6   0   0.286  -0.6922    0.3857   -3.3063
 DBL  HC36  H   HCR6   0   0.294   1.5185   -1.0495   -7.4853
 DBL  HN86  H   HNH1   0   0.396   4.9781    1.5624   -3.5768
 DBL  HC96  H   HCH1   0   0.253   6.0957    1.3366   -0.9031
 DBL  HC47  H   HCR6   0   0.269   8.0744    3.2829   -3.2068
 DBL  HC67  H   HCR6   0   0.273  10.3685   -0.0482   -4.6188
 DBL  HO87  H   HOH1   0   0.477   9.9829    3.4410   -4.4086
 DBL  HO97  H   HOH1   0   0.477   8.1124   -2.3508   -3.2338
 DBL  HC'1  H   HCH1   0   0.241   0.1369    3.2924   -3.9358
 DBL  H2'1  H   HCH2   0   0.258  -1.3722    4.2639   -2.4354
 DBL  H2'2  H   HCH2   0   0.249  -1.3982    2.5582   -2.0453
 DBL  HC'5  H   HCH1   0   0.241   2.2471    3.7233   -0.9598
 DBL  H7'1  H   HCH3   0   0.224  -0.6288    1.7752    0.1347
 DBL  H7'2  H   HCH3   0   0.234   1.0457    2.2438   -0.1021
 DBL  H7'3  H   HCH3   0   0.229   0.1564    2.8358    1.2960
 DBL  H8'1  H   HNH2   0   0.339  -1.5777    4.4412    1.0466
 DBL  H8'2  H   HNH2   0   0.342  -2.3987    3.5317    0.0023
 DBL  H9'O  H   HOH1   0   0.448   0.5487    6.7290   -1.4183
 DBL  HO'1  H   HOH1   0   0.447   1.4919    5.9848    0.8231
 DBL  H2A1  H   HCH3   0   0.230   3.1732    5.9961   -0.5299
 DBL  H2A2  H   HCH3   0   0.288   3.7023    5.3037   -2.0384
 DBL  H2'3  H   HCH3   0   0.223   2.4784    6.5718   -2.0525

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
 DBL  C1   N2    single    1.448  0.020  1.448
 DBL  C1   HC1   single    0.970  0.020  1.090
 DBL  C1   HC2   single    0.970  0.020  1.090
 DBL  C1   HC3   single    0.970  0.020  1.090
 DBL  N2   C3    single    1.440  0.020  1.440
 DBL  N2   HN2   single    0.890  0.020  1.040
 DBL  C3   C4    single    1.532  0.020  1.532
 DBL  C3   C6    single    1.533  0.020  1.533
 DBL  C3   HA    single    0.970  0.020  1.090
 DBL  C4   O5    double    1.222  0.020  1.222
 DBL  C4   N10   single    1.348  0.020  1.348
 DBL  C6   C7    single    1.536  0.020  1.536
 DBL  C6   HC61  single    0.970  0.020  1.090
 DBL  C6   HC62  single    0.970  0.020  1.090
 DBL  C7   C8    single    1.525  0.020  1.525
 DBL  C7   C9    single    1.526  0.020  1.526
 DBL  C7   HC7   single    0.970  0.020  1.090
 DBL  C8   HA1   single    0.970  0.020  1.090
 DBL  C8   HB2   single    0.970  0.020  1.090
 DBL  C8   HD3   single    0.970  0.020  1.090
 DBL  C9   HB1   single    0.970  0.020  1.090
 DBL  C9   HD2   single    0.970  0.020  1.090
 DBL  C9   HE3   single    0.970  0.020  1.090
 DBL  N10  C11   single    1.439  0.020  1.439
 DBL  N10  HN01  single    0.860  0.020  1.020
 DBL  CL1  C19   single    1.726  0.020  1.726
 DBL  CL2  C64   single    1.724  0.020  1.724
 DBL  C11  C12   single    1.526  0.020  1.526
 DBL  C11  C14   single    1.558  0.020  1.558
 DBL  C11  HC11  single    0.970  0.020  1.090
 DBL  C12  O13   double    1.220  0.020  1.220
 DBL  C12  N24   single    1.339  0.020  1.339
 DBL  C14  O15   single    1.396  0.020  1.396
 DBL  C14  C16   single    1.506  0.020  1.506
 DBL  C14  HC41  single    0.970  0.020  1.090
 DBL  O15  HO51  single    0.850  0.020  0.980
 DBL  C16  C17   aromatic  1.388  0.020  1.388
 DBL  C16  C18   aromatic  1.393  0.020  1.393
 DBL  C17  C19   aromatic  1.387  0.020  1.387
 DBL  C17  HC71  single    0.930  0.020  1.080
 DBL  C18  C20   aromatic  1.384  0.020  1.384
 DBL  C18  HC81  single    0.930  0.020  1.080
 DBL  C19  C21   aromatic  1.389  0.020  1.389
 DBL  C20  C21   aromatic  1.386  0.020  1.386
 DBL  C20  HC02  single    0.930  0.020  1.080
 DBL  C21  O22   single    1.365  0.020  1.365
 DBL  O22  C40   single    1.366  0.020  1.366
 DBL  N24  C25   single    1.448  0.020  1.448
 DBL  N24  HN42  single    0.860  0.020  1.020
 DBL  C25  C26   single    1.536  0.020  1.536
 DBL  C25  C28   single    1.531  0.020  1.531
 DBL  C25  HC52  single    0.970  0.020  1.090
 DBL  C26  O27   double    1.218  0.020  1.218
 DBL  C26  N32   single    1.344  0.020  1.344
 DBL  C28  C29   single    1.518  0.020  1.518
 DBL  C28  H281  single    0.970  0.020  1.090
 DBL  C28  H282  single    0.970  0.020  1.090
 DBL  C29  O30   double    1.221  0.020  1.221
 DBL  C29  N31   single    1.340  0.020  1.340
 DBL  N31  H311  single    0.860  0.020  1.020
 DBL  N31  H312  single    0.860  0.020  1.020
 DBL  N32  C33   single    1.440  0.020  1.440
 DBL  N32  HN23  single    0.860  0.020  1.020
 DBL  C33  C34   single    1.528  0.020  1.528
 DBL  C33  C36   single    1.532  0.020  1.532
 DBL  C33  HC33  single    0.970  0.020  1.090
 DBL  C34  O35   double    1.218  0.020  1.218
 DBL  C34  N43   single    1.338  0.020  1.338
 DBL  C36  C37   aromatic  1.387  0.020  1.387
 DBL  C36  C38   aromatic  1.387  0.020  1.387
 DBL  C37  C39   aromatic  1.386  0.020  1.386
 DBL  C37  HC73  single    0.930  0.020  1.080
 DBL  C38  C40   aromatic  1.384  0.020  1.384
 DBL  C38  HC83  single    0.930  0.020  1.080
 DBL  C39  C41   single    1.392  0.020  1.392
 DBL  C39  O66   single    1.373  0.020  1.373
 DBL  C40  C41   single    1.395  0.020  1.395
 DBL  C41  O42   single    1.341  0.020  1.341
 DBL  O42  HO24  single    0.850  0.020  0.980
 DBL  N43  C44   single    1.439  0.020  1.439
 DBL  N43  HN34  single    0.860  0.020  1.020
 DBL  C44  C45   single    1.533  0.020  1.533
 DBL  C44  C47   single    1.513  0.020  1.513
 DBL  C44  HC44  single    0.970  0.020  1.090
 DBL  C45  O46   double    1.220  0.020  1.220
 DBL  C45  N54   single    1.342  0.020  1.342
 DBL  C47  C48   aromatic  1.383  0.020  1.383
 DBL  C47  C49   single    1.394  0.020  1.394
 DBL  C48  C50   aromatic  1.392  0.020  1.392
 DBL  C48  HC84  single    0.930  0.020  1.080
 DBL  C49  C51   aromatic  1.381  0.020  1.381
 DBL  C49  HC94  single    0.930  0.020  1.080
 DBL  C50  C52   single    1.396  0.020  1.396
 DBL  C50  C73   aromatic  1.485  0.020  1.485
 DBL  C51  C52   aromatic  1.396  0.020  1.396
 DBL  C51  HC15  single    0.930  0.020  1.080
 DBL  C52  O53   single    1.343  0.020  1.343
 DBL  O53  HO35  single    0.850  0.020  0.980
 DBL  N54  C55   single    1.437  0.020  1.437
 DBL  N54  HN45  single    0.860  0.020  1.020
 DBL  C55  C56   single    1.536  0.020  1.536
 DBL  C55  C58   single    1.543  0.020  1.543
 DBL  C55  HC55  single    0.970  0.020  1.090
 DBL  C56  O57   double    1.219  0.020  1.219
 DBL  C56  N68   single    1.339  0.020  1.339
 DBL  C58  O59   single    1.397  0.020  1.397
 DBL  C58  C60   single    1.516  0.020  1.516
 DBL  C58  HC85  single    0.970  0.020  1.090
 DBL  O59  C1'   single    1.409  0.020  1.409
 DBL  C60  C61   aromatic  1.392  0.020  1.392
 DBL  C60  C62   aromatic  1.387  0.020  1.387
 DBL  C61  C63   aromatic  1.383  0.020  1.383
 DBL  C61  HC16  single    0.930  0.020  1.080
 DBL  C62  C64   aromatic  1.387  0.020  1.387
 DBL  C62  HC26  single    0.930  0.020  1.080
 DBL  C63  C65   aromatic  1.388  0.020  1.388
 DBL  C63  HC36  single    0.930  0.020  1.080
 DBL  C64  C65   aromatic  1.387  0.020  1.387
 DBL  C65  O66   single    1.367  0.020  1.367
 DBL  N68  C69   single    1.451  0.020  1.451
 DBL  N68  HN86  single    0.860  0.020  1.020
 DBL  C69  C70   single    1.550  0.020  1.550
 DBL  C69  C72   single    1.523  0.020  1.523
 DBL  C69  HC96  single    0.970  0.020  1.090
 DBL  C70  O71   deloc     1.242  0.020  1.242
 DBL  C70  O80   deloc     1.244  0.020  1.244
 DBL  C72  C73   aromatic  1.405  0.020  1.405
 DBL  C72  C74   single    1.387  0.020  1.387
 DBL  C73  C75   single    1.400  0.020  1.400
 DBL  C74  C77   aromatic  1.395  0.020  1.395
 DBL  C74  HC47  single    0.930  0.020  1.080
 DBL  C75  C76   aromatic  1.389  0.020  1.389
 DBL  C75  O79   single    1.345  0.020  1.345
 DBL  C76  C77   aromatic  1.386  0.020  1.386
 DBL  C76  HC67  single    0.930  0.020  1.080
 DBL  C77  O78   single    1.345  0.020  1.345
 DBL  O78  HO87  single    0.850  0.020  0.980
 DBL  O79  HO97  single    0.850  0.020  0.980
 DBL  C1'  C2'   single    1.518  0.020  1.518
 DBL  C1'  O6'   single    1.393  0.020  1.393
 DBL  C1'  HC'1  single    0.970  0.020  1.090
 DBL  C2'  C3'   single    1.533  0.020  1.533
 DBL  C2'  H2'1  single    0.970  0.020  1.090
 DBL  C2'  H2'2  single    0.970  0.020  1.090
 DBL  C3'  C4'   single    1.548  0.020  1.548
 DBL  C3'  C7'   single    1.536  0.020  1.536
 DBL  C3'  N8'   single    1.462  0.020  1.462
 DBL  C4'  C5'   single    1.546  0.020  1.546
 DBL  C4'  O9'   single    1.395  0.020  1.395
 DBL  C4'  O1'   single    1.402  0.020  1.402
 DBL  C5'  O6'   single    1.422  0.020  1.422
 DBL  C5'  C2B   single    1.518  0.020  1.518
 DBL  C5'  HC'5  single    0.970  0.020  1.090
 DBL  C7'  H7'1  single    0.970  0.020  1.090
 DBL  C7'  H7'2  single    0.970  0.020  1.090
 DBL  C7'  H7'3  single    0.970  0.020  1.090
 DBL  N8'  H8'1  single    0.890  0.020  1.040
 DBL  N8'  H8'2  single    0.890  0.020  1.040
 DBL  O9'  H9'O  single    0.850  0.020  0.980
 DBL  O1'  HO'1  single    0.850  0.020  0.980
 DBL  C2B  H2A1  single    0.970  0.020  1.090
 DBL  C2B  H2A2  single    0.970  0.020  1.090
 DBL  C2B  H2'3  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 DBL  HC3   C1   HC2   107.54  3.000
 DBL  HC3   C1   HC1   107.41  3.000
 DBL  HC2   C1   HC1   107.37  3.000
 DBL  HC3   C1   N2    115.12  3.000
 DBL  HC2   C1   N2    109.68  3.000
 DBL  HC1   C1   N2    109.42  3.000
 DBL  HN2   N2   C3    109.54  3.000
 DBL  HN2   N2   C1    110.21  3.000
 DBL  C3    N2   C1    114.11  3.000
 DBL  HA    C3   C6    108.65  3.000
 DBL  HA    C3   C4    108.62  3.000
 DBL  C6    C3   C4    107.10  3.000
 DBL  HA    C3   N2    107.52  3.000
 DBL  C6    C3   N2    112.50  3.000
 DBL  C4    C3   N2    112.36  3.000
 DBL  N10   C4   O5    122.44  3.000
 DBL  N10   C4   C3    115.80  3.000
 DBL  O5    C4   C3    121.73  3.000
 DBL  HC62  C6   HC61  105.98  3.000
 DBL  HC62  C6   C7    108.07  3.000
 DBL  HC61  C6   C7    109.15  3.000
 DBL  HC62  C6   C3    107.18  3.000
 DBL  HC61  C6   C3    108.99  3.000
 DBL  C7    C6   C3    116.92  3.000
 DBL  HC7   C7   C9    106.80  3.000
 DBL  HC7   C7   C8    107.36  3.000
 DBL  C9    C7   C8    111.00  3.000
 DBL  HC7   C7   C6    105.02  3.000
 DBL  C9    C7   C6    113.61  3.000
 DBL  C8    C7   C6    112.51  3.000
 DBL  HD3   C8   HB2   107.95  3.000
 DBL  HD3   C8   HA1   107.38  3.000
 DBL  HB2   C8   HA1   107.54  3.000
 DBL  HD3   C8   C7    111.25  3.000
 DBL  HB2   C8   C7    111.84  3.000
 DBL  HA1   C8   C7    110.68  3.000
 DBL  HE3   C9   HD2   107.54  3.000
 DBL  HE3   C9   HB1   107.87  3.000
 DBL  HD2   C9   HB1   108.25  3.000
 DBL  HE3   C9   C7    111.24  3.000
 DBL  HD2   C9   C7    110.52  3.000
 DBL  HB1   C9   C7    111.28  3.000
 DBL  HN01  N10  C11   117.56  3.000
 DBL  HN01  N10  C4    119.79  3.000
 DBL  C11   N10  C4    122.19  3.000
 DBL  HC11  C11  C14   108.05  3.000
 DBL  HC11  C11  C12   109.98  3.000
 DBL  C14   C11  C12   111.00  3.000
 DBL  HC11  C11  N10   109.07  3.000
 DBL  C14   C11  N10   110.29  3.000
 DBL  C12   C11  N10   108.43  3.000
 DBL  N24   C12  O13   123.61  3.000
 DBL  N24   C12  C11   114.44  3.000
 DBL  O13   C12  C11   121.93  3.000
 DBL  HC41  C14  C16   107.91  3.000
 DBL  HC41  C14  O15   111.42  3.000
 DBL  C16   C14  O15   109.54  3.000
 DBL  HC41  C14  C11   105.71  3.000
 DBL  C16   C14  C11   111.07  3.000
 DBL  O15   C14  C11   111.10  3.000
 DBL  HO51  O15  C14   108.74  3.000
 DBL  C18   C16  C17   119.16  3.000
 DBL  C18   C16  C14   119.04  3.000
 DBL  C17   C16  C14   121.74  3.000
 DBL  HC71  C17  C19   119.29  3.000
 DBL  HC71  C17  C16   120.88  3.000
 DBL  C19   C17  C16   119.81  3.000
 DBL  HC81  C18  C20   119.08  3.000
 DBL  HC81  C18  C16   120.10  3.000
 DBL  C20   C18  C16   120.81  3.000
 DBL  C21   C19  C17   120.91  3.000
 DBL  C21   C19  CL1   119.23  3.000
 DBL  C17   C19  CL1   119.82  3.000
 DBL  HC02  C20  C21   119.52  3.000
 DBL  HC02  C20  C18   120.51  3.000
 DBL  C21   C20  C18   119.97  3.000
 DBL  O22   C21  C20   120.10  3.000
 DBL  O22   C21  C19   120.62  3.000
 DBL  C20   C21  C19   119.27  3.000
 DBL  C40   O22  C21   117.19  3.000
 DBL  HN42  N24  C25   118.12  3.000
 DBL  HN42  N24  C12   118.38  3.000
 DBL  C25   N24  C12   123.40  3.000
 DBL  HC52  C25  C28   108.49  3.000
 DBL  HC52  C25  C26   106.53  3.000
 DBL  C28   C25  C26   115.61  3.000
 DBL  HC52  C25  N24   109.03  3.000
 DBL  C28   C25  N24   111.03  3.000
 DBL  C26   C25  N24   105.92  3.000
 DBL  N32   C26  O27   122.57  3.000
 DBL  N32   C26  C25   117.34  3.000
 DBL  O27   C26  C25   120.07  3.000
 DBL  H282  C28  H281  105.76  3.000
 DBL  H282  C28  C29   105.84  3.000
 DBL  H281  C28  C29   112.44  3.000
 DBL  H282  C28  C25   108.18  3.000
 DBL  H281  C28  C25   110.95  3.000
 DBL  C29   C28  C25   113.17  3.000
 DBL  N31   C29  O30   123.54  3.000
 DBL  N31   C29  C28   115.02  3.000
 DBL  O30   C29  C28   121.44  3.000
 DBL  H312  N31  H311  116.80  3.000
 DBL  H312  N31  C29   120.19  3.000
 DBL  H311  N31  C29   122.12  3.000
 DBL  HN23  N32  C33   114.81  3.000
 DBL  HN23  N32  C26   121.68  3.000
 DBL  C33   N32  C26   122.35  3.000
 DBL  HC33  C33  C36   110.04  3.000
 DBL  HC33  C33  C34   111.09  3.000
 DBL  C36   C33  C34   106.43  3.000
 DBL  HC33  C33  N32   109.16  3.000
 DBL  C36   C33  N32   112.31  3.000
 DBL  C34   C33  N32   107.78  3.000
 DBL  N43   C34  O35   123.99  3.000
 DBL  N43   C34  C33   115.24  3.000
 DBL  O35   C34  C33   120.58  3.000
 DBL  C38   C36  C37   118.73  3.000
 DBL  C38   C36  C33   120.67  3.000
 DBL  C37   C36  C33   120.55  3.000
 DBL  HC73  C37  C39   119.05  3.000
 DBL  HC73  C37  C36   121.03  3.000
 DBL  C39   C37  C36   119.91  3.000
 DBL  HC83  C38  C40   118.96  3.000
 DBL  HC83  C38  C36   119.97  3.000
 DBL  C40   C38  C36   121.06  3.000
 DBL  O66   C39  C41   116.15  3.000
 DBL  O66   C39  C37   121.90  3.000
 DBL  C41   C39  C37   121.95  3.000
 DBL  C41   C40  C38   120.86  3.000
 DBL  C41   C40  O22   115.98  3.000
 DBL  C38   C40  O22   123.13  3.000
 DBL  O42   C41  C40   118.86  3.000
 DBL  O42   C41  C39   123.75  3.000
 DBL  C40   C41  C39   117.39  3.000
 DBL  HO24  O42  C41   110.43  3.000
 DBL  HN34  N43  C44   117.23  3.000
 DBL  HN34  N43  C34   120.69  3.000
 DBL  C44   N43  C34   121.14  3.000
 DBL  HC44  C44  C47   108.16  3.000
 DBL  HC44  C44  C45   110.00  3.000
 DBL  C47   C44  C45   107.22  3.000
 DBL  HC44  C44  N43   107.18  3.000
 DBL  C47   C44  N43   116.47  3.000
 DBL  C45   C44  N43   107.75  3.000
 DBL  N54   C45  O46   122.35  3.000
 DBL  N54   C45  C44   117.28  3.000
 DBL  O46   C45  C44   120.26  3.000
 DBL  C49   C47  C48   118.39  3.000
 DBL  C49   C47  C44   121.71  3.000
 DBL  C48   C47  C44   119.45  3.000
 DBL  HC84  C48  C50   118.18  3.000
 DBL  HC84  C48  C47   119.66  3.000
 DBL  C50   C48  C47   122.12  3.000
 DBL  HC94  C49  C51   118.74  3.000
 DBL  HC94  C49  C47   120.54  3.000
 DBL  C51   C49  C47   120.71  3.000
 DBL  C73   C50  C52   121.30  3.000
 DBL  C73   C50  C48   120.18  3.000
 DBL  C52   C50  C48   118.50  3.000
 DBL  HC15  C51  C52   119.48  3.000
 DBL  HC15  C51  C49   120.32  3.000
 DBL  C52   C51  C49   120.17  3.000
 DBL  O53   C52  C51   117.99  3.000
 DBL  O53   C52  C50   122.07  3.000
 DBL  C51   C52  C50   119.94  3.000
 DBL  HO35  O53  C52   110.11  3.000
 DBL  HN45  N54  C55   116.18  3.000
 DBL  HN45  N54  C45   115.29  3.000
 DBL  C55   N54  C45   128.42  3.000
 DBL  HC55  C55  C58   105.54  3.000
 DBL  HC55  C55  C56   107.20  3.000
 DBL  C58   C55  C56   115.36  3.000
 DBL  HC55  C55  N54   109.40  3.000
 DBL  C58   C55  N54   109.23  3.000
 DBL  C56   C55  N54   109.89  3.000
 DBL  N68   C56  O57   124.02  3.000
 DBL  N68   C56  C55   114.57  3.000
 DBL  O57   C56  C55   121.26  3.000
 DBL  HC85  C58  C60   110.06  3.000
 DBL  HC85  C58  O59   112.08  3.000
 DBL  C60   C58  O59   112.73  3.000
 DBL  HC85  C58  C55   108.58  3.000
 DBL  C60   C58  C55   106.20  3.000
 DBL  O59   C58  C55   106.88  3.000
 DBL  C1'   O59  C58   116.50  3.000
 DBL  C62   C60  C61   119.10  3.000
 DBL  C62   C60  C58   120.93  3.000
 DBL  C61   C60  C58   119.28  3.000
 DBL  HC16  C61  C63   119.11  3.000
 DBL  HC16  C61  C60   120.07  3.000
 DBL  C63   C61  C60   120.79  3.000
 DBL  HC26  C62  C64   119.14  3.000
 DBL  HC26  C62  C60   120.78  3.000
 DBL  C64   C62  C60   120.01  3.000
 DBL  HC36  C63  C65   119.88  3.000
 DBL  HC36  C63  C61   120.24  3.000
 DBL  C65   C63  C61   119.87  3.000
 DBL  C65   C64  C62   120.61  3.000
 DBL  C65   C64  CL2   119.32  3.000
 DBL  C62   C64  CL2   120.03  3.000
 DBL  O66   C65  C64   119.24  3.000
 DBL  O66   C65  C63   121.31  3.000
 DBL  C64   C65  C63   119.44  3.000
 DBL  C65   O66  C39   115.88  3.000
 DBL  HN86  N68  C69   117.64  3.000
 DBL  HN86  N68  C56   119.29  3.000
 DBL  C69   N68  C56   122.33  3.000
 DBL  HC96  C69  C72   107.80  3.000
 DBL  HC96  C69  C70   107.73  3.000
 DBL  C72   C69  C70   112.38  3.000
 DBL  HC96  C69  N68   106.45  3.000
 DBL  C72   C69  N68   108.79  3.000
 DBL  C70   C69  N68   113.39  3.000
 DBL  O80   C70  O71   128.17  3.000
 DBL  O80   C70  C69   115.24  3.000
 DBL  O71   C70  C69   116.55  3.000
 DBL  C74   C72  C73   119.75  3.000
 DBL  C74   C72  C69   120.73  3.000
 DBL  C73   C72  C69   119.52  3.000
 DBL  C75   C73  C72   119.02  3.000
 DBL  C75   C73  C50   118.78  3.000
 DBL  C72   C73  C50   122.10  3.000
 DBL  HC47  C74  C77   119.19  3.000
 DBL  HC47  C74  C72   120.50  3.000
 DBL  C77   C74  C72   120.30  3.000
 DBL  O79   C75  C76   117.08  3.000
 DBL  O79   C75  C73   121.72  3.000
 DBL  C76   C75  C73   121.20  3.000
 DBL  HC67  C76  C77   120.65  3.000
 DBL  HC67  C76  C75   120.28  3.000
 DBL  C77   C76  C75   119.07  3.000
 DBL  O78   C77  C76   117.40  3.000
 DBL  O78   C77  C74   121.96  3.000
 DBL  C76   C77  C74   120.64  3.000
 DBL  HO87  O78  C77   110.43  3.000
 DBL  HO97  O79  C75   110.35  3.000
 DBL  HC'1  C1'  O6'   105.22  3.000
 DBL  HC'1  C1'  C2'   109.32  3.000
 DBL  O6'   C1'  C2'   112.73  3.000
 DBL  HC'1  C1'  O59   109.55  3.000
 DBL  O6'   C1'  O59   110.95  3.000
 DBL  C2'   C1'  O59   108.99  3.000
 DBL  H2'2  C2'  H2'1  106.46  3.000
 DBL  H2'2  C2'  C3'   110.07  3.000
 DBL  H2'1  C2'  C3'   108.49  3.000
 DBL  H2'2  C2'  C1'   109.25  3.000
 DBL  H2'1  C2'  C1'   107.36  3.000
 DBL  C3'   C2'  C1'   114.85  3.000
 DBL  N8'   C3'  C7'   110.51  3.000
 DBL  N8'   C3'  C4'   108.84  3.000
 DBL  C7'   C3'  C4'   111.53  3.000
 DBL  N8'   C3'  C2'   106.93  3.000
 DBL  C7'   C3'  C2'   111.67  3.000
 DBL  C4'   C3'  C2'   107.18  3.000
 DBL  O1'   C4'  O9'   111.40  3.000
 DBL  O1'   C4'  C5'   110.31  3.000
 DBL  O9'   C4'  C5'   110.70  3.000
 DBL  O1'   C4'  C3'   106.76  3.000
 DBL  O9'   C4'  C3'   107.64  3.000
 DBL  C5'   C4'  C3'   109.91  3.000
 DBL  HC'5  C5'  C2B   107.40  3.000
 DBL  HC'5  C5'  O6'   110.25  3.000
 DBL  C2B   C5'  O6'   106.66  3.000
 DBL  HC'5  C5'  C4'   108.08  3.000
 DBL  C2B   C5'  C4'   114.19  3.000
 DBL  O6'   C5'  C4'   110.21  3.000
 DBL  C5'   O6'  C1'   115.78  3.000
 DBL  H7'3  C7'  H7'2  107.73  3.000
 DBL  H7'3  C7'  H7'1  107.31  3.000
 DBL  H7'2  C7'  H7'1  107.17  3.000
 DBL  H7'3  C7'  C3'   110.55  3.000
 DBL  H7'2  C7'  C3'   114.93  3.000
 DBL  H7'1  C7'  C3'   108.83  3.000
 DBL  H8'2  N8'  H8'1  105.08  3.000
 DBL  H8'2  N8'  C3'   108.25  3.000
 DBL  H8'1  N8'  C3'   109.27  3.000
 DBL  H9'O  O9'  C4'   109.92  3.000
 DBL  HO'1  O1'  C4'   109.96  3.000
 DBL  H2'3  C2B  H2A2  107.78  3.000
 DBL  H2'3  C2B  H2A1  108.35  3.000
 DBL  H2A2  C2B  H2A1  106.17  3.000
 DBL  H2'3  C2B  C5'   113.05  3.000
 DBL  H2A2  C2B  C5'   109.74  3.000
 DBL  H2A1  C2B  C5'   111.45  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
 DBL  CONST_01  C21   C19  C17  C16     0.00   0.0  0
 DBL  CONST_02  C21   C20  C18  C16     0.00   0.0  0
 DBL  CONST_03  C20   C18  C16  C17     0.00   0.0  0
 DBL  CONST_04  C20   C21  C19  C17     0.00   0.0  0
 DBL  CONST_05  C19   C17  C16  C18     0.00   0.0  0
 DBL  CONST_06  C19   C21  C20  C18     0.00   0.0  0
 DBL  CONST_07  C41   C39  C37  C36     0.00   0.0  0
 DBL  CONST_08  C41   C40  C38  C36     0.00   0.0  0
 DBL  CONST_09  C40   C38  C36  C37     0.00   0.0  0
 DBL  CONST_10  C40   C41  C39  C37     0.00   0.0  0
 DBL  CONST_11  C39   C37  C36  C38     0.00   0.0  0
 DBL  CONST_12  C39   C41  C40  C38     0.00   0.0  0
 DBL  CONST_13  C52   C50  C48  C47     0.00   0.0  0
 DBL  CONST_14  C73   C50  C48  C47   180.00   0.0  0
 DBL  CONST_15  C52   C51  C49  C47     0.00   0.0  0
 DBL  CONST_16  C51   C49  C47  C48     0.00   0.0  0
 DBL  CONST_17  C51   C52  C50  C48     0.00   0.0  0
 DBL  CONST_20  C50   C48  C47  C49     0.00   0.0  0
 DBL  CONST_21  C50   C52  C51  C49     0.00   0.0  0
 DBL  CONST_22  C74   C72  C73  C50   180.00   0.0  0
 DBL  CONST_23  C76   C75  C73  C50   180.00   0.0  0
 DBL  CONST_24  C73   C50  C52  C51   180.00   0.0  0
 DBL  CONST_27  C65   C63  C61  C60     0.00   0.0  0
 DBL  CONST_28  C65   C64  C62  C60     0.00   0.0  0
 DBL  CONST_29  C64   C62  C60  C61     0.00   0.0  0
 DBL  CONST_30  C64   C65  C63  C61     0.00   0.0  0
 DBL  CONST_31  C63   C61  C60  C62     0.00   0.0  0
 DBL  CONST_32  C63   C65  C64  C62     0.00   0.0  0
 DBL  CONST_33  C76   C75  C73  C72     0.00   0.0  0
 DBL  CONST_34  C76   C77  C74  C72     0.00   0.0  0
 DBL  CONST_35  C77   C74  C72  C73     0.00   0.0  0
 DBL  CONST_36  C77   C76  C75  C73     0.00   0.0  0
 DBL  CONST_37  C75   C73  C72  C74     0.00   0.0  0
 DBL  CONST_38  C75   C76  C77  C74     0.00   0.0  0
 DBL  CONST_39  C25   N24  C12  C11   180.00   0.0  0
 DBL  CONST_40  C33   N32  C26  C25   180.00   0.0  0
 DBL  CONST_42  C55   N54  C45  C44     0.00   0.0  0
 DBL  CONST_44  C16   C17  C19  CL1   180.00   0.0  0
 DBL  CONST_45  C20   C21  C19  CL1   180.00   0.0  0
 DBL  CONST_46  O22   C21  C19  CL1     0.00   0.0  0
 DBL  CONST_47  C60   C62  C64  CL2   180.00   0.0  0
 DBL  CONST_48  C63   C65  C64  CL2   180.00   0.0  0
 DBL  CONST_49  O66   C65  C64  CL2     0.00   0.0  0
 DBL  CONST_50  O42   C41  C40  O22     0.00   0.0  0
 DBL  CONST_51  O42   C41  C39  C37   180.00   0.0  0
 DBL  CONST_52  O42   C41  C40  C38   180.00   0.0  0
 DBL  CONST_53  O66   C39  C41  O42     0.00   0.0  0
 DBL  CONST_54  O53   C52  C50  C48   180.00   0.0  0
 DBL  CONST_55  O53   C52  C51  C49   180.00   0.0  0
 DBL  CONST_56  O79   C75  C73  C50     0.00   0.0  0
 DBL  CONST_57  C73   C50  C52  O53     0.00   0.0  0
 DBL  CONST_58  O79   C75  C73  C72   180.00   0.0  0
 DBL  CONST_59  O78   C77  C74  C72   180.00   0.0  0
 DBL  CONST_60  O78   C77  C76  C75   180.00   0.0  0
 DBL  CONST_61  O79   C75  C76  C77   180.00   0.0  0
 DBL  CONST_62  C25   N24  C12  O13     0.00   0.0  0
 DBL  CONST_63  C33   N32  C26  O27     0.00   0.0  0
 DBL  CONST_65  C55   N54  C45  O46   180.00   0.0  0
 DBL  CONST_66  C69   N68  C56  O57     0.00   0.0  0
 DBL  CONST_67  HC71  C17  C16  C14     0.00   0.0  0
 DBL  CONST_68  HC81  C18  C16  C14     0.00   0.0  0
 DBL  CONST_69  HC02  C20  C18  C16   180.00   0.0  0
 DBL  CONST_70  HC83  C38  C40  O22     0.00   0.0  0
 DBL  CONST_71  HC73  C37  C36  C33     0.00   0.0  0
 DBL  CONST_72  HC84  C48  C47  C44     0.00   0.0  0
 DBL  CONST_73  HC94  C49  C47  C44     0.00   0.0  0
 DBL  CONST_74  HC15  C51  C49  C47   180.00   0.0  0
 DBL  CONST_75  HC16  C61  C60  C58     0.00   0.0  0
 DBL  CONST_76  HC26  C62  C60  C58     0.00   0.0  0
 DBL  CONST_77  HC36  C63  C61  C60   180.00   0.0  0
 DBL  CONST_78  HC47  C74  C72  C69     0.00   0.0  0
 DBL  CONST_79  HC67  C76  C75  C73   180.00   0.0  0
 DBL  CONST_80  HN42  N24  C12  C11     0.00   0.0  0
 DBL  CONST_81  HN23  N32  C26  C25     0.00   0.0  0
 DBL  CONST_82  HN34  N43  C34  C33     0.00   0.0  0
 DBL  CONST_83  HN45  N54  C45  C44   180.00   0.0  0
 DBL  CONST_84  HN86  N68  C56  C55     0.00   0.0  0
 DBL  CONST_85  C11   N10  C4   C3    180.00   0.0  0
 DBL  CONST_86  C11   N10  C4   O5      0.00   0.0  0
 DBL  CONST_87  HN01  N10  C4   C3      0.00   0.0  0
 DBL  CONST_88  H311  N31  C29  C28     0.00   0.0  0
 DBL  CONST_89  H312  N31  C29  C28   180.00   0.0  0
 DBL  Var_01    C38   C40  O22  C21    16.15  30.0  1
 DBL  Var_02    C63   C65  O66  C39    59.44  30.0  1
 DBL  Var_03    O30   C29  C28  C25    39.23  30.0  3
 DBL  Var_04    C8    C7   C6   C3     47.14  30.0  3
 DBL  Var_05    HC1   C1   N2   C3   -178.30  30.0  3
 DBL  Var_06    HA1   C8   C7   C6    171.00  30.0  3
 DBL  Var_07    HB1   C9   C7   C6     67.76  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
 DBL  chir_01  C3   N2   C4   C6   negativ
 DBL  chir_02  C11  N10  C12  C14  negativ
 DBL  chir_03  C14  O15  C11  C16  negativ
 DBL  chir_04  C25  N24  C26  C28  positiv
 DBL  chir_05  C33  N32  C34  C36  negativ
 DBL  chir_06  C44  N43  C45  C47  negativ
 DBL  chir_07  C55  N54  C56  C58  positiv
 DBL  chir_08  C58  O59  C55  C60  negativ
 DBL  chir_09  C69  N68  C70  C72  positiv
 DBL  chir_10  C1'  O6'  O59  C2'  negativ
 DBL  chir_11  C3'  C2'  C4'  C7'  positiv
 DBL  chir_12  C5'  O6'  C2B  C4'  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
 DBL  plan-1   CL1   0.020
 DBL  plan-1   C14   0.020
 DBL  plan-1   C16   0.020
 DBL  plan-1   C17   0.020
 DBL  plan-1   C18   0.020
 DBL  plan-1   C19   0.020
 DBL  plan-1   C20   0.020
 DBL  plan-1   C21   0.020
 DBL  plan-1   O22   0.020
 DBL  plan-1   HC71  0.020
 DBL  plan-1   HC81  0.020
 DBL  plan-1   HC02  0.020
 DBL  plan-2   C33   0.020
 DBL  plan-2   C34   0.020
 DBL  plan-2   O35   0.020
 DBL  plan-2   N43   0.020
 DBL  plan-2   C44   0.020
 DBL  plan-2   HN34  0.020
 DBL  plan-3   C44   0.020
 DBL  plan-3   C45   0.020
 DBL  plan-3   O46   0.020
 DBL  plan-3   N54   0.020
 DBL  plan-3   C55   0.020
 DBL  plan-3   HN45  0.020
 DBL  plan-4   C55   0.020
 DBL  plan-4   C56   0.020
 DBL  plan-4   O57   0.020
 DBL  plan-4   N68   0.020
 DBL  plan-4   C69   0.020
 DBL  plan-4   HN86  0.020
 DBL  plan-5   O22   0.020
 DBL  plan-5   C33   0.020
 DBL  plan-5   C36   0.020
 DBL  plan-5   C37   0.020
 DBL  plan-5   C38   0.020
 DBL  plan-5   C39   0.020
 DBL  plan-5   C40   0.020
 DBL  plan-5   C41   0.020
 DBL  plan-5   O42   0.020
 DBL  plan-5   O66   0.020
 DBL  plan-5   HC73  0.020
 DBL  plan-5   HC83  0.020
 DBL  plan-6   C69   0.020
 DBL  plan-6   C70   0.020
 DBL  plan-6   O71   0.020
 DBL  plan-6   O80   0.020
 DBL  plan-7   C44   0.020
 DBL  plan-7   C47   0.020
 DBL  plan-7   C48   0.020
 DBL  plan-7   C49   0.020
 DBL  plan-7   C50   0.020
 DBL  plan-7   C51   0.020
 DBL  plan-7   C52   0.020
 DBL  plan-7   O53   0.020
 DBL  plan-7   C73   0.020
 DBL  plan-7   HC84  0.020
 DBL  plan-7   HC94  0.020
 DBL  plan-7   HC15  0.020
 DBL  plan-8   CL2   0.020
 DBL  plan-8   C58   0.020
 DBL  plan-8   C60   0.020
 DBL  plan-8   C61   0.020
 DBL  plan-8   C62   0.020
 DBL  plan-8   C63   0.020
 DBL  plan-8   C64   0.020
 DBL  plan-8   C65   0.020
 DBL  plan-8   O66   0.020
 DBL  plan-8   HC16  0.020
 DBL  plan-8   HC26  0.020
 DBL  plan-8   HC36  0.020
 DBL  plan-9   C50   0.020
 DBL  plan-9   C69   0.020
 DBL  plan-9   C72   0.020
 DBL  plan-9   C73   0.020
 DBL  plan-9   C74   0.020
 DBL  plan-9   C75   0.020
 DBL  plan-9   C76   0.020
 DBL  plan-9   C77   0.020
 DBL  plan-9   O78   0.020
 DBL  plan-9   O79   0.020
 DBL  plan-9   HC47  0.020
 DBL  plan-9   HC67  0.020
 DBL  plan-10  C3    0.020
 DBL  plan-10  C4    0.020
 DBL  plan-10  O5    0.020
 DBL  plan-10  N10   0.020
 DBL  plan-10  C11   0.020
 DBL  plan-10  HN01  0.020
 DBL  plan-11  C11   0.020
 DBL  plan-11  C12   0.020
 DBL  plan-11  O13   0.020
 DBL  plan-11  N24   0.020
 DBL  plan-11  C25   0.020
 DBL  plan-11  HN42  0.020
 DBL  plan-12  C25   0.020
 DBL  plan-12  C26   0.020
 DBL  plan-12  O27   0.020
 DBL  plan-12  N32   0.020
 DBL  plan-12  C33   0.020
 DBL  plan-12  HN23  0.020
 DBL  plan-13  C28   0.020
 DBL  plan-13  C29   0.020
 DBL  plan-13  O30   0.020
 DBL  plan-13  N31   0.020
 DBL  plan-13  H311  0.020
 DBL  plan-13  H312  0.020

