# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 27 15:46:16 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
#
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
 COD  COD  "DEPHOSPHO COENZYME A"  ligand  79  44  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_COD
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
 COD  N1    N  N     0  -0.471  21.7852  25.3792  37.4843
 COD  C2    C  CR16  0   0.045  20.8333  25.7009  38.3557
 COD  N3    N  N     0  -0.454  19.7225  25.0433  38.6397
 COD  C4    C  CR56  0   0.488  19.6171  23.9247  37.9265
 COD  C5    C  CR56  0  -0.011  20.5243  23.4564  36.9891
 COD  C6    C  CR6   0   0.457  21.6643  24.2521  36.7735
 COD  N7    N  NH2   0  -0.816  22.6191  23.9272  35.9008
 COD  N8    N  N     0  -0.449  20.1011  22.2672  36.4523
 COD  C9    C  CR15  0   0.109  18.9700  22.0284  37.0450
 COD  N10   N  NR5   0  -0.541  18.6178  22.9943  37.9506
 COD  C11   C  CH1   0   0.213  17.4233  23.0403  38.7520
 COD  C12   C  CH1   0  -0.020  16.1429  23.2249  37.9416
 COD  O13   O  OH1   0  -0.655  15.9948  24.5735  37.6296
 COD  C14   C  CH1   0  -0.059  15.0947  22.6088  38.8711
 COD  O15   O  OH1   0  -0.661  14.6942  23.5883  39.7912
 COD  C16   C  CH1   0  -0.016  15.8985  21.4804  39.5459
 COD  O17   O  O2    0  -0.492  17.2769  21.8220  39.4198
 COD  C18   C  CH2   0  -0.196  15.6568  20.0862  39.0252
 COD  O19   O  O2    0  -0.601  15.8590  20.0473  37.6024
 COD  P20   P  P     0   1.504  15.8709  18.6465  36.8520
 COD  O21   O  OH1   0  -0.724  17.4223  18.4568  36.5667
 COD  O22   O  O     0  -0.666  15.1621  17.5294  37.4912
 COD  O23   O  O2    0  -0.674  15.2081  19.0074  35.4250
 COD  P24   P  P     0   1.480  15.4321  20.1528  34.3087
 COD  O25   O  OH1   0  -0.733  16.9463  20.6238  34.4411
 COD  O26   O  O     0  -0.663  14.9934  19.6876  32.9856
 COD  O27   O  O2    0  -0.589  14.6463  21.3521  34.9763
 COD  C28   C  CH2   0  -0.153  14.6129  22.6443  34.3423
 COD  C29   C  CT    0  -0.155  13.1800  23.1892  34.3160
 COD  C30   C  CH3   0  -0.660  12.3186  22.3673  33.3567
 COD  C31   C  CH3   0  -0.654  12.5753  23.1389  35.7195
 COD  C32   C  CH1   0  -0.045  13.3231  24.6573  33.8460
 COD  O33   O  OH1   0  -0.661  13.9624  24.6600  32.5913
 COD  C34   C  C     0   0.512  11.9956  25.4216  33.8072
 COD  O35   O  O     0  -0.489  11.5174  25.9028  34.8247
 COD  N36   N  NH1   0  -0.615  11.4354  25.5287  32.5942
 COD  C37   C  CH2   0  -0.307  10.2882  26.3560  32.3062
 COD  C38   C  CH2   0  -0.558  10.6867  27.7116  31.7178
 COD  C39   C  C     0   0.526  11.4839  28.5353  32.7064
 COD  O40   O  O     0  -0.488  10.9495  29.1113  33.6426
 COD  N41   N  NH1   0  -0.621  12.8119  28.5710  32.4831
 COD  C42   C  CH2   0  -0.277  13.7458  29.2751  33.3271
 COD  C43   C  CH2   0  -0.561  14.3201  28.3783  34.4187
 COD  S44   S  S2    0  -0.254  15.4753  29.3649  35.4285
 COD  HC2   H  HCR6  0   0.250  20.9937  26.6252  38.9007
 COD  HN71  H  HNH2  0   0.410  22.5468  23.1019  35.3322
 COD  HN72  H  HNH2  0   0.402  23.4072  24.5361  35.7633
 COD  HC9   H  HCR5  0   0.291  18.3527  21.1602  36.8755
 COD  HC11  H  HCH1  0   0.261  17.5519  23.8784  39.4472
 COD  HC12  H  HCH1  0   0.249  16.1986  22.6005  37.0412
 COD  HO13  H  HOH1  0   0.465  15.2623  24.6824  37.0152
 COD  HC14  H  HCH1  0   0.260  14.2396  22.2116  38.3102
 COD  HO15  H  HOH1  0   0.456  14.0187  23.2109  40.3638
 COD  HC16  H  HCH1  0   0.269  15.6356  21.4391  40.6098
 COD  H181  H  HCH2  0   0.265  16.3326  19.3894  39.5266
 COD  H182  H  HCH2  0   0.259  14.6312  19.7954  39.2596
 COD  HO21  H  HOH1  0   0.505  17.6716  17.5909  36.2115
 COD  HO25  H  HOH1  0   0.504  17.5763  20.1524  33.8770
 COD  H281  H  HCH2  0   0.253  15.2613  23.3030  34.9247
 COD  H282  H  HCH2  0   0.261  15.0143  22.5857  33.3297
 COD  H301  H  HCH3  0   0.237  11.2908  22.7315  33.3419
 COD  H302  H  HCH3  0   0.237  12.7016  22.3892  32.3363
 COD  H303  H  HCH3  0   0.241  12.2821  21.3249  33.6745
 COD  H311  H  HCH3  0   0.245  11.5492  23.5001  35.7225
 COD  H312  H  HCH3  0   0.239  12.5566  22.1149  36.0891
 COD  H313  H  HCH3  0   0.232  13.1431  23.7432  36.4297
 COD  HC32  H  HCH1  0   0.259  13.9337  25.1785  34.5971
 COD  HO33  H  HOH1  0   0.464  14.3172  25.5396  32.4227
 COD  HN36  H  HNH1  0   0.401  11.9393  25.1393  31.8119
 COD  H371  H  HCH2  0   0.268   9.6517  25.8345  31.5912
 COD  H372  H  HCH2  0   0.256   9.7087  26.4898  33.2173
 COD  H381  H  HCH2  0   0.257  11.2376  27.5547  30.7881
 COD  H382  H  HCH2  0   0.271   9.7785  28.2626  31.4671
 COD  HN41  H  HNH1  0   0.404  13.1874  28.0457  31.7103
 COD  H421  H  HCH2  0   0.260  14.5521  29.6577  32.7002
 COD  H422  H  HCH2  0   0.254  13.2431  30.1344  33.7707
 COD  H431  H  HCH2  0   0.272  13.5216  27.9880  35.0482
 COD  H432  H  HCH2  0   0.272  14.8567  27.5402  33.9734
 COD  HS44  H  HSH1  0   0.227  15.8755  28.3818  36.2417

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
 COD  N1   C2    aromatic  1.330  0.020  1.330
 COD  N1   C6    aromatic  1.338  0.020  1.338
 COD  C2   N3    aromatic  1.322  0.020  1.322
 COD  C2   HC2   single    0.930  0.020  1.080
 COD  N3   C4    aromatic  1.331  0.020  1.331
 COD  C4   C5    aromatic  1.386  0.020  1.386
 COD  C4   N10   aromatic  1.366  0.020  1.366
 COD  C5   C6    aromatic  1.407  0.020  1.407
 COD  C5   N8    aromatic  1.372  0.020  1.372
 COD  C6   N7    single    1.334  0.020  1.334
 COD  N7   HN71  single    0.860  0.020  1.020
 COD  N7   HN72  single    0.860  0.020  1.020
 COD  N8   C9    aromatic  1.299  0.020  1.299
 COD  C9   N10   aromatic  1.370  0.020  1.370
 COD  C9   HC9   single    0.930  0.020  1.080
 COD  N10  C11   single    1.439  0.020  1.439
 COD  C11  C12   single    1.527  0.020  1.527
 COD  C11  O17   single    1.397  0.020  1.397
 COD  C11  HC11  single    0.970  0.020  1.090
 COD  C12  O13   single    1.392  0.020  1.392
 COD  C12  C14   single    1.530  0.020  1.530
 COD  C12  HC12  single    0.970  0.020  1.090
 COD  O13  HO13  single    0.850  0.020  0.980
 COD  C14  O15   single    1.402  0.020  1.402
 COD  C14  C16   single    1.541  0.020  1.541
 COD  C14  HC14  single    0.970  0.020  1.090
 COD  O15  HO15  single    0.850  0.020  0.980
 COD  C16  O17   single    1.426  0.020  1.426
 COD  C16  C18   single    1.508  0.020  1.508
 COD  C16  HC16  single    0.970  0.020  1.090
 COD  C18  O19   single    1.438  0.020  1.438
 COD  C18  H181  single    0.970  0.020  1.090
 COD  C18  H182  single    0.970  0.020  1.090
 COD  O19  P20   single    1.589  0.020  1.589
 COD  P20  O21   single    1.589  0.020  1.589
 COD  P20  O22   double    1.469  0.020  1.469
 COD  P20  O23   single    1.614  0.020  1.614
 COD  O21  HO21  single    0.850  0.020  0.980
 COD  O23  P24   single    1.615  0.020  1.615
 COD  P24  O25   single    1.591  0.020  1.591
 COD  P24  O26   double    1.470  0.020  1.470
 COD  P24  O27   single    1.582  0.020  1.582
 COD  O25  HO25  single    0.850  0.020  0.980
 COD  O27  C28   single    1.440  0.020  1.440
 COD  C28  C29   single    1.533  0.020  1.533
 COD  C28  H281  single    0.970  0.020  1.090
 COD  C28  H282  single    0.970  0.020  1.090
 COD  C29  C30   single    1.529  0.020  1.529
 COD  C29  C31   single    1.529  0.020  1.529
 COD  C29  C32   single    1.548  0.020  1.548
 COD  C30  H301  single    0.970  0.020  1.090
 COD  C30  H302  single    0.970  0.020  1.090
 COD  C30  H303  single    0.970  0.020  1.090
 COD  C31  H311  single    0.970  0.020  1.090
 COD  C31  H312  single    0.970  0.020  1.090
 COD  C31  H313  single    0.970  0.020  1.090
 COD  C32  O33   single    1.408  0.020  1.408
 COD  C32  C34   single    1.532  0.020  1.532
 COD  C32  HC32  single    0.970  0.020  1.090
 COD  O33  HO33  single    0.850  0.020  0.980
 COD  C34  O35   double    1.223  0.020  1.223
 COD  C34  N36   single    1.340  0.020  1.340
 COD  N36  C37   single    1.443  0.020  1.443
 COD  N36  HN36  single    0.860  0.020  1.020
 COD  C37  C38   single    1.531  0.020  1.531
 COD  C37  H371  single    0.970  0.020  1.090
 COD  C37  H372  single    0.970  0.020  1.090
 COD  C38  C39   single    1.514  0.020  1.514
 COD  C38  H381  single    0.970  0.020  1.090
 COD  C38  H382  single    0.970  0.020  1.090
 COD  C39  O40   double    1.222  0.020  1.222
 COD  C39  N41   single    1.347  0.020  1.347
 COD  N41  C42   single    1.442  0.020  1.442
 COD  N41  HN41  single    0.860  0.020  1.020
 COD  C42  C43   single    1.525  0.020  1.525
 COD  C42  H421  single    0.970  0.020  1.090
 COD  C42  H422  single    0.970  0.020  1.090
 COD  C43  S44   single    1.824  0.020  1.824
 COD  C43  H431  single    0.970  0.020  1.090
 COD  C43  H432  single    0.970  0.020  1.090
 COD  S44  HS44  single    1.200  0.020  1.300

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
 COD  C6    N1   C2    119.15  3.000
 COD  HC2   C2   N3    116.12  3.000
 COD  HC2   C2   N1    115.43  3.000
 COD  N3    C2   N1    128.45  3.000
 COD  C4    N3   C2    111.69  3.000
 COD  N10   C4   C5    105.11  3.000
 COD  N10   C4   N3    128.40  3.000
 COD  C5    C4   N3    126.49  3.000
 COD  N8    C5   C6    132.87  3.000
 COD  N8    C5   C4    110.84  3.000
 COD  C6    C5   C4    116.29  3.000
 COD  N7    C6   C5    122.86  3.000
 COD  N7    C6   N1    119.22  3.000
 COD  C5    C6   N1    117.92  3.000
 COD  HN72  N7   HN71  118.45  3.000
 COD  HN72  N7   C6    120.21  3.000
 COD  HN71  N7   C6    121.26  3.000
 COD  C9    N8   C5    104.44  3.000
 COD  HC9   C9   N10   121.61  3.000
 COD  HC9   C9   N8    125.07  3.000
 COD  N10   C9   N8    113.32  3.000
 COD  C11   N10  C9    127.16  3.000
 COD  C11   N10  C4    126.54  3.000
 COD  C9    N10  C4    106.29  3.000
 COD  HC11  C11  O17   112.08  3.000
 COD  HC11  C11  C12   110.03  3.000
 COD  O17   C11  C12   105.74  3.000
 COD  HC11  C11  N10   106.27  3.000
 COD  O17   C11  N10   108.98  3.000
 COD  C12   C11  N10   113.85  3.000
 COD  HC12  C12  C14   107.70  3.000
 COD  HC12  C12  O13   111.89  3.000
 COD  C14   C12  O13   116.95  3.000
 COD  HC12  C12  C11   108.93  3.000
 COD  C14   C12  C11   101.73  3.000
 COD  O13   C12  C11   108.99  3.000
 COD  HO13  O13  C12   109.50  3.000
 COD  HC14  C14  C16   111.43  3.000
 COD  HC14  C14  O15   111.45  3.000
 COD  C16   C14  O15   111.91  3.000
 COD  HC14  C14  C12   111.66  3.000
 COD  C16   C14  C12   101.74  3.000
 COD  O15   C14  C12   108.23  3.000
 COD  HO15  O15  C14   108.47  3.000
 COD  HC16  C16  C18   105.18  3.000
 COD  HC16  C16  O17   109.06  3.000
 COD  C18   C16  O17   110.24  3.000
 COD  HC16  C16  C14   109.11  3.000
 COD  C18   C16  C14   116.25  3.000
 COD  O17   C16  C14   106.86  3.000
 COD  C16   O17  C11   110.65  3.000
 COD  H182  C18  H181  108.22  3.000
 COD  H182  C18  O19   109.72  3.000
 COD  H181  C18  O19   110.49  3.000
 COD  H182  C18  C16   108.83  3.000
 COD  H181  C18  C16   109.40  3.000
 COD  O19   C18  C16   110.14  3.000
 COD  P20   O19  C18   119.49  3.000
 COD  O23   P20  O22   110.88  3.000
 COD  O23   P20  O21   105.59  3.000
 COD  O22   P20  O21   117.28  3.000
 COD  O23   P20  O19   102.55  3.000
 COD  O22   P20  O19   117.46  3.000
 COD  O21   P20  O19   101.38  3.000
 COD  HO21  O21  P20   115.08  3.000
 COD  P24   O23  P20   135.45  3.000
 COD  O27   P24  O26   118.15  3.000
 COD  O27   P24  O25   102.31  3.000
 COD  O26   P24  O25   116.91  3.000
 COD  O27   P24  O23   100.21  3.000
 COD  O26   P24  O23   110.88  3.000
 COD  O25   P24  O23   106.52  3.000
 COD  HO25  O25  P24   115.26  3.000
 COD  C28   O27  P24   120.41  3.000
 COD  H282  C28  H281  108.00  3.000
 COD  H282  C28  C29   110.31  3.000
 COD  H281  C28  C29   110.46  3.000
 COD  H282  C28  O27   110.61  3.000
 COD  H281  C28  O27   107.01  3.000
 COD  C29   C28  O27   110.38  3.000
 COD  C32   C29  C31   110.27  3.000
 COD  C32   C29  C30   111.80  3.000
 COD  C31   C29  C30   109.60  3.000
 COD  C32   C29  C28   104.82  3.000
 COD  C31   C29  C28   110.01  3.000
 COD  C30   C29  C28   110.26  3.000
 COD  H303  C30  H302  107.69  3.000
 COD  H303  C30  H301  106.96  3.000
 COD  H302  C30  H301  108.16  3.000
 COD  H303  C30  C29   110.49  3.000
 COD  H302  C30  C29   112.24  3.000
 COD  H301  C30  C29   111.10  3.000
 COD  H313  C31  H312  107.99  3.000
 COD  H313  C31  H311  107.75  3.000
 COD  H312  C31  H311  107.17  3.000
 COD  H313  C31  C29   111.91  3.000
 COD  H312  C31  C29   110.45  3.000
 COD  H311  C31  C29   111.38  3.000
 COD  HC32  C32  C34   105.19  3.000
 COD  HC32  C32  O33   110.84  3.000
 COD  C34   C32  O33   111.70  3.000
 COD  HC32  C32  C29   107.07  3.000
 COD  C34   C32  C29   113.62  3.000
 COD  O33   C32  C29   108.31  3.000
 COD  HO33  O33  C32   108.96  3.000
 COD  N36   C34  O35   123.92  3.000
 COD  N36   C34  C32   115.14  3.000
 COD  O35   C34  C32   120.93  3.000
 COD  HN36  N36  C37   117.62  3.000
 COD  HN36  N36  C34   117.52  3.000
 COD  C37   N36  C34   123.96  3.000
 COD  H372  C37  H371  107.28  3.000
 COD  H372  C37  C38   110.58  3.000
 COD  H371  C37  C38   108.88  3.000
 COD  H372  C37  N36   109.07  3.000
 COD  H371  C37  N36   108.71  3.000
 COD  C38   C37  N36   112.17  3.000
 COD  H382  C38  H381  107.27  3.000
 COD  H382  C38  C39   108.27  3.000
 COD  H381  C38  C39   111.62  3.000
 COD  H382  C38  C37   108.59  3.000
 COD  H381  C38  C37   109.35  3.000
 COD  C39   C38  C37   111.59  3.000
 COD  N41   C39  O40   123.07  3.000
 COD  N41   C39  C38   115.17  3.000
 COD  O40   C39  C38   121.76  3.000
 COD  HN41  N41  C42   117.53  3.000
 COD  HN41  N41  C39   118.75  3.000
 COD  C42   N41  C39   123.65  3.000
 COD  H422  C42  H421  107.36  3.000
 COD  H422  C42  C43   110.24  3.000
 COD  H421  C42  C43   109.84  3.000
 COD  H422  C42  N41   108.93  3.000
 COD  H421  C42  N41   108.27  3.000
 COD  C43   C42  N41   112.06  3.000
 COD  H432  C43  H431  108.75  3.000
 COD  H432  C43  S44   109.28  3.000
 COD  H431  C43  S44   109.76  3.000
 COD  H432  C43  C42   110.18  3.000
 COD  H431  C43  C42   110.38  3.000
 COD  S44   C43  C42   108.46  3.000
 COD  HS44  S44  C43    97.38  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
 COD  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 COD  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 COD  CONST_03  N8    C5   C6   N1    180.00   0.0  0
 COD  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 COD  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 COD  CONST_06  N10   C4   N3   C2    180.00   0.0  0
 COD  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 COD  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 COD  CONST_09  N8    C5   C4   N3    180.00   0.0  0
 COD  CONST_10  C9    N10  C4   N3    180.00   0.0  0
 COD  CONST_11  C9    N8   C5   C4      0.00   0.0  0
 COD  CONST_12  N8    C9   N10  C4      0.00   0.0  0
 COD  CONST_13  C9    N10  C4   C5      0.00   0.0  0
 COD  CONST_14  N10   C9   N8   C5      0.00   0.0  0
 COD  CONST_15  N10   C4   C5   C6    180.00   0.0  0
 COD  CONST_16  C9    N8   C5   C6    180.00   0.0  0
 COD  CONST_17  N10   C4   C5   N8      0.00   0.0  0
 COD  CONST_18  C11   N10  C4   N3      0.00   0.0  0
 COD  CONST_19  C11   N10  C4   C5    180.00   0.0  0
 COD  CONST_20  C11   N10  C9   N8    180.00   0.0  0
 COD  CONST_21  N7    C6   N1   C2    180.00   0.0  0
 COD  CONST_22  N7    C6   C5   C4    180.00   0.0  0
 COD  CONST_23  N8    C5   C6   N7      0.00   0.0  0
 COD  CONST_24  HC2   C2   N3   C4    180.00   0.0  0
 COD  CONST_25  HC9   C9   N10  C4    180.00   0.0  0
 COD  CONST_26  HC9   C9   N8   C5    180.00   0.0  0
 COD  CONST_27  HC2   C2   N1   C6    180.00   0.0  0
 COD  CONST_28  HC9   C9   N10  C11     0.00   0.0  0
 COD  CONST_29  HN71  N7   C6   N1    180.00   0.0  0
 COD  CONST_30  HN72  N7   C6   N1      0.00   0.0  0
 COD  CONST_31  HN71  N7   C6   C5      0.00   0.0  0
 COD  CONST_32  HN72  N7   C6   C5    180.00   0.0  0
 COD  CONST_33  C37   N36  C34  C32   180.00   0.0  0
 COD  CONST_34  C37   N36  C34  O35     0.00   0.0  0
 COD  CONST_35  C42   N41  C39  C38   180.00   0.0  0
 COD  CONST_36  C42   N41  C39  O40     0.00   0.0  0
 COD  CONST_37  HN36  N36  C34  C32     0.00   0.0  0
 COD  CONST_38  HN36  N36  C34  O35   180.00   0.0  0
 COD  CONST_39  HN41  N41  C39  C38     0.00   0.0  0
 COD  CONST_40  HN41  N41  C39  O40   180.00   0.0  0
 COD  Var_01    P20   O19  C18  C16   171.13  30.0  3
 COD  Var_02    O21   P20  O19  C18  -105.02  30.0  3
 COD  Var_03    O22   P20  O19  C18    24.15  30.0  3
 COD  Var_04    O23   P20  O19  C18   145.97  30.0  3
 COD  Var_05    P24   O23  P20  O19    48.63  30.0  3
 COD  Var_06    O25   P24  O23  P20    26.73  30.0  3
 COD  Var_07    O26   P24  O23  P20   154.93  30.0  3
 COD  Var_08    O27   P24  O23  P20   -79.49  30.0  3
 COD  Var_09    P24   O23  P20  O21   -57.16  30.0  3
 COD  Var_10    P24   O23  P20  O22   174.82  30.0  3
 COD  Var_11    C28   O27  P24  O23   177.63  30.0  3
 COD  Var_12    C29   C28  O27  P24   132.90  30.0  3
 COD  Var_13    C28   O27  P24  O25    68.06  30.0  3
 COD  Var_14    C28   O27  P24  O26   -61.90  30.0  3
 COD  Var_15    C30   C29  C28  O27   -69.10  30.0  3
 COD  Var_16    C31   C29  C28  O27    51.88  30.0  3
 COD  Var_17    C32   C29  C28  O27   170.42  30.0  3
 COD  Var_18    C38   C37  N36  C34    97.41  30.0  3
 COD  Var_19    C39   C38  C37  N36   -64.11  30.0  3
 COD  Var_20    O40   C39  C38  C37   -76.50  30.0  3
 COD  Var_21    N41   C39  C38  C37   102.86  30.0  3
 COD  Var_22    C43   C42  N41  C39    92.14  30.0  3
 COD  Var_23    S44   C43  C42  N41  -179.69  30.0  3
 COD  Var_24    H181  C18  O19  P20    50.16  30.0  1
 COD  Var_25    H182  C18  O19  P20   -69.09  30.0  1
 COD  Var_26    H281  C28  O27  P24  -106.87  30.0  3
 COD  Var_27    H282  C28  O27  P24    10.54  30.0  3
 COD  Var_28    H301  C30  C29  C28   178.91  30.0  3
 COD  Var_29    H302  C30  C29  C28   -59.85  30.0  3
 COD  Var_30    H303  C30  C29  C28    60.36  30.0  3
 COD  Var_31    H311  C31  C29  C28  -178.72  30.0  3
 COD  Var_32    H312  C31  C29  C28   -59.75  30.0  3
 COD  Var_33    H313  C31  C29  C28    60.59  30.0  3
 COD  Var_34    H281  C28  C29  C30   172.75  30.0  1
 COD  Var_35    H282  C28  C29  C30    53.43  30.0  1
 COD  Var_36    H311  C31  C29  C30   -57.33  30.0  3
 COD  Var_37    H312  C31  C29  C30    61.63  30.0  3
 COD  Var_38    H313  C31  C29  C30  -178.03  30.0  3
 COD  Var_39    H281  C28  C29  C31   -66.26  30.0  1
 COD  Var_40    H282  C28  C29  C31   174.42  30.0  1
 COD  Var_41    H301  C30  C29  C31    57.68  30.0  3
 COD  Var_42    H302  C30  C29  C31   178.92  30.0  3
 COD  Var_43    H303  C30  C29  C31   -60.87  30.0  3
 COD  Var_44    H281  C28  C29  C32    52.28  30.0  1
 COD  Var_45    H282  C28  C29  C32   -67.04  30.0  1
 COD  Var_46    H301  C30  C29  C32   -64.90  30.0  3
 COD  Var_47    H302  C30  C29  C32    56.34  30.0  3
 COD  Var_48    H303  C30  C29  C32   176.56  30.0  3
 COD  Var_49    H311  C31  C29  C32    66.15  30.0  3
 COD  Var_50    H312  C31  C29  C32  -174.89  30.0  3
 COD  Var_51    H313  C31  C29  C32   -54.54  30.0  3
 COD  Var_52    H371  C37  N36  C34  -142.13  30.0  3
 COD  Var_53    H372  C37  N36  C34   -25.45  30.0  3
 COD  Var_54    H381  C38  C37  N36    59.87  30.0  3
 COD  Var_55    H382  C38  C37  N36   176.62  30.0  3
 COD  Var_56    HN36  N36  C37  C38   -71.44  30.0  1
 COD  Var_57    H371  C37  C38  C39   175.52  30.0  2
 COD  Var_58    H372  C37  C38  C39    57.89  30.0  2
 COD  Var_59    H421  C42  N41  C39  -146.56  30.0  3
 COD  Var_60    H422  C42  N41  C39   -30.11  30.0  3
 COD  Var_61    H381  C38  C39  O40   160.81  30.0  1
 COD  Var_62    H382  C38  C39  O40    42.96  30.0  1
 COD  Var_63    H381  C38  C39  N41   -19.84  30.0  1
 COD  Var_64    H382  C38  C39  N41  -137.69  30.0  1
 COD  Var_65    H431  C43  C42  N41   -59.40  30.0  3
 COD  Var_66    H432  C43  C42  N41    60.73  30.0  3
 COD  Var_67    HN41  N41  C42  C43   -85.01  30.0  1
 COD  Var_68    H421  C42  C43  S44    59.92  30.0  1
 COD  Var_69    H422  C42  C43  S44   -58.18  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
 COD  chir_01  C11  N10  C12  O17  negativ
 COD  chir_02  C12  O13  C14  C11  positiv
 COD  chir_03  C14  O15  C16  C12  positiv
 COD  chir_04  C16  O17  C14  C18  negativ
 COD  chir_07  C32  C29  O33  C34  negativ
 COD  chir_08  P20  O21  O22  O23  both
 COD  chir_09  P24  O25  O26  O27  both

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
 COD  plan-1  N1    0.020
 COD  plan-1  C2    0.020
 COD  plan-1  N3    0.020
 COD  plan-1  C4    0.020
 COD  plan-1  C5    0.020
 COD  plan-1  C6    0.020
 COD  plan-1  N7    0.020
 COD  plan-1  N8    0.020
 COD  plan-1  C9    0.020
 COD  plan-1  N10   0.020
 COD  plan-1  C11   0.020
 COD  plan-1  HC2   0.020
 COD  plan-1  HC9   0.020
 COD  plan-2  C38   0.020
 COD  plan-2  C39   0.020
 COD  plan-2  O40   0.020
 COD  plan-2  N41   0.020
 COD  plan-2  C42   0.020
 COD  plan-2  HN41  0.020
 COD  plan-3  C6    0.020
 COD  plan-3  N7    0.020
 COD  plan-3  HN71  0.020
 COD  plan-3  HN72  0.020
 COD  plan-4  C32   0.020
 COD  plan-4  C34   0.020
 COD  plan-4  O35   0.020
 COD  plan-4  N36   0.020
 COD  plan-4  C37   0.020
 COD  plan-4  HN36  0.020

