# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 19:00:15 2022
#   Inital geometry file: a 206 line input string
#   Ligand name: 5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)NC2=C(N=C1C(=O)NCCN3CC[C@H](C[C@@H]3C(O)=O)[S](=O)(=O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N
#
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
 J1L  J1L  5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine  ligand  84  49  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_J1L
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
 J1L  C01   C  C      0   0.388  10.0439  10.3814  23.6368
 J1L  C1    C  CR15   0  -0.006  13.3626   4.9689  20.6005
 J1L  C10   C  CH2    0  -0.663  13.5824   6.3721  20.0638
 J1L  C11   C  CH1    0  -0.479  11.3366   7.9878  20.8667
 J1L  C12   C  CH2    0  -0.432  10.6005   8.5081  22.0934
 J1L  C13   C  CH1    0  -0.158  10.8863   9.9759  22.3963
 J1L  C14   C  CH2    0  -0.275  11.3364  10.4033  20.0528
 J1L  C15   C  CH2    0  -0.447  11.1432   8.9382  19.6907
 J1L  C18   C  C      0   0.518  11.5229  14.8088  23.2584
 J1L  C19   C  CR6    0   0.710  11.6687  20.8460  21.4960
 J1L  C2    C  CR15   0  -0.027  13.9043   3.8785  19.6659
 J1L  C20   C  CR6    0   0.493  11.6565  18.6523  20.4417
 J1L  C21   C  CR6    0   0.090  11.4663  16.3067  23.1614
 J1L  C22   C  CR6    0   0.041  11.1402  17.1392  24.3990
 J1L  C23   C  CH3    0  -0.650  11.9751  16.7740  25.6279
 J1L  C24   C  CH3    0  -0.628   9.6438  17.0298  24.7102
 J1L  C25   C  CR66   0   0.531  11.5205  19.0389  22.8447
 J1L  C26   C  CR66   0  -0.108  11.5514  18.1445  21.7680
 J1L  C27   C  CH2    0  -0.305  11.9554  12.7672  21.9693
 J1L  C3    C  CR15   0  -0.034  12.6765   3.6046  18.7980
 J1L  C4    C  CR15   0   0.215  11.5494   3.7326  19.8254
 J1L  C5    C  CR15   0   0.116   9.0806   3.5254  19.5688
 J1L  C6    C  CR56   0   0.001   8.6080   5.1195  18.2759
 J1L  C7    C  CR6    0   0.459   8.0396   6.1035  17.4452
 J1L  C8    C  CR16   0   0.047  10.1653   6.9096  17.1073
 J1L  C9    C  CR56   0   0.506   9.9841   5.1638  18.4344
 J1L  N1    N  NR5    0  -0.548  10.2789   4.1199  19.2712
 J1L  N10   N  NR16   0  -0.719  11.6866  20.0523  20.3986
 J1L  N11   N  N      0  -0.390  11.6020  16.7994  21.9917
 J1L  N12   N  NR16   0  -0.651  11.4721  18.5311  24.0755
 J1L  N2    N  N      0  -0.448   8.0624   4.0854  18.9930
 J1L  N28   N  NH1    0  -0.635  11.9155  14.1994  22.1302
 J1L  N3    N  NH2    0  -0.814   6.7272   6.1921  17.2268
 J1L  N4    N  N      0  -0.468   8.8607   6.9882  16.8682
 J1L  N5    N  N      0  -0.466  10.8101   6.0454  17.8725
 J1L  N6    N  NT     0  -0.425  10.5655  10.7824  21.2251
 J1L  N8    N  N      0  -0.524  11.5888  20.3723  22.7203
 J1L  O01   O  O      0  -0.599   8.8085  10.4248  23.4829
 J1L  O02   O  OS     0  -0.667  13.9071   8.8459  20.9118
 J1L  O03   O  OC    -1  -0.594  10.6792  10.5854  24.6893
 J1L  O04   O  OS     0  -0.671  13.1967   7.1225  22.5845
 J1L  O1    O  O      0  -0.487  11.9763   4.6857  20.7624
 J1L  O2    O  OH1    0  -0.661  14.2089   2.7040  20.3664
 J1L  O3    O  OH1    0  -0.652  12.6052   2.3518  18.1941
 J1L  O4    O  O      0  -0.485  11.2289  14.2058  24.2849
 J1L  S1    S  S      0   1.227  13.0922   7.6692  21.2277
 J1L  H1    H  HCR5   0   0.274  13.8470   4.8918  21.5774
 J1L  H10   H  HCH2   0   0.321  14.6500   6.5438  19.9085
 J1L  H10A  H  HCH2   0   0.316  13.0640   6.5572  19.1195
 J1L  H11   H  HCH1   0   0.327  10.9539   6.9969  20.6122
 J1L  H12A  H  HCH2   0   0.250   9.5341   8.3992  21.8819
 J1L  H12   H  HCH2   0   0.256  10.8143   7.8912  22.9667
 J1L  H02   H  HCH1   0   0.184  11.9501  10.0685  22.6695
 J1L  H14   H  HCH2   0   0.210  12.4068  10.6117  20.1640
 J1L  H14A  H  HCH2   0   0.232  10.9900  11.0054  19.2085
 J1L  H15A  H  HCH2   0   0.253  10.1161   8.7877  19.3489
 J1L  H15   H  HCH2   0   0.255  11.7861   8.6809  18.8473
 J1L  H2    H  HCR5   0   0.255  14.7580   4.2381  19.0781
 J1L  H23B  H  HCH3   0   0.233  11.8130  17.5239  26.4052
 J1L  H23A  H  HCH3   0   0.252  11.6948  15.8088  26.0356
 J1L  H23   H  HCH3   0   0.237  13.0393  16.7597  25.3912
 J1L  H24B  H  HCH3   0   0.236   9.3879  17.6768  25.5521
 J1L  H24   H  HCH3   0   0.235   9.0436  17.3363  23.8524
 J1L  H24A  H  HCH3   0   0.241   9.3761  16.0083  24.9743
 J1L  H27   H  HCH2   0   0.238  12.2181  12.3149  22.9245
 J1L  H27A  H  HCH2   0   0.246  12.7613  12.5350  21.2719
 J1L  H3    H  HCR5   0   0.267  12.5922   4.4140  18.0653
 J1L  H4    H  HCR5   0   0.264  11.3800   2.7650  20.3110
 J1L  H5    H  HCR5   0   0.301   9.0363   2.6660  20.2228
 J1L  H8    H  HCR6   0   0.255  10.7772   7.6557  16.6121
 J1L  HN10  H  HNR6   0   0.422  11.7525  20.4724  19.4804
 J1L  HN12  H  HNR6   0   0.394  11.4481  19.1905  24.8405
 J1L  HN28  H  HNH1   0   0.397  12.0686  14.7886  21.3259
 J1L  HN3   H  HNH2   0   0.403   6.3692   6.8690  16.5747
 J1L  HN3A  H  HNH2   0   0.411   6.0947   5.4994  17.5876
 J1L  HN9   H  HNH2   0   0.417  11.7144  22.7680  22.1160
 J1L  HN9A  H  HNH2   0   0.421  11.7908  22.5838  20.4021
 J1L  HO2   H  HOH1   0   0.457  14.9593   2.8762  20.9446
 J1L  HO3   H  HOH1   0   0.462  13.1320   2.3639  17.3892
 J1L  C16   C  CH2    0  -0.318  10.6140  12.2116  21.4619
 J1L  N9    N  NH2    0  -0.820  11.7316  22.1624  21.3134
 J1L  H16A  H  HCH2   0   0.230  10.3619  12.7175  20.5248
 J1L  H16   H  HCH2   0   0.239   9.8331  12.4839  22.1753
 J1L  O5    O  O      0  -0.477  11.7180  18.0183  19.3990

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
 J1L  N4   C8    aromatic  1.329  0.020  1.329
 J1L  N4   C7    aromatic  1.338  0.020  1.338
 J1L  C8   N5    aromatic  1.322  0.020  1.322
 J1L  N3   C7    single    1.333  0.020  1.333
 J1L  C7   C6    aromatic  1.408  0.020  1.408
 J1L  N5   C9    aromatic  1.332  0.020  1.332
 J1L  C6   C9    aromatic  1.386  0.020  1.386
 J1L  C6   N2    aromatic  1.372  0.020  1.372
 J1L  C9   N1    aromatic  1.370  0.020  1.370
 J1L  N2   C5    aromatic  1.297  0.020  1.297
 J1L  O3   C3    single    1.393  0.020  1.393
 J1L  C3   C4    single    1.531  0.020  1.531
 J1L  C3   C2    single    1.528  0.020  1.528
 J1L  N1   C5    aromatic  1.370  0.020  1.370
 J1L  N1   C4    single    1.439  0.020  1.439
 J1L  O5   C20   double    1.222  0.020  1.222
 J1L  C4   O1    single    1.403  0.020  1.403
 J1L  C15  C14   single    1.521  0.020  1.521
 J1L  C15  C11   single    1.524  0.020  1.524
 J1L  C2   O2    single    1.401  0.020  1.401
 J1L  C2   C1    single    1.535  0.020  1.535
 J1L  C14  N6    single    1.453  0.020  1.453
 J1L  C20  N10   single    1.401  0.020  1.401
 J1L  C20  C26   single    1.424  0.020  1.424
 J1L  N10  C19   single    1.354  0.020  1.354
 J1L  O1   C1    single    1.424  0.020  1.424
 J1L  C10  C1    single    1.518  0.020  1.518
 J1L  C10  S1    single    1.810  0.020  1.810
 J1L  N6   C16   single    1.450  0.020  1.450
 J1L  N6   C13   single    1.458  0.020  1.458
 J1L  C11  S1    single    1.820  0.020  1.820
 J1L  C11  C12   single    1.522  0.020  1.522
 J1L  C16  C27   single    1.538  0.020  1.538
 J1L  C27  N28   single    1.442  0.020  1.442
 J1L  N28  C18   single    1.341  0.020  1.341
 J1L  N9   C19   single    1.331  0.020  1.331
 J1L  C19  N8    double    1.315  0.020  1.315
 J1L  C26  N11   single    1.365  0.020  1.365
 J1L  C26  C25   double    1.400  0.020  1.400
 J1L  N11  C21   double    1.276  0.020  1.276
 J1L  S1   O02   double    1.466  0.020  1.466
 J1L  S1   O04   double    1.466  0.020  1.466
 J1L  C12  C13   single    1.526  0.020  1.526
 J1L  C13  C01   single    1.553  0.020  1.553
 J1L  O01  C01   deloc     1.246  0.020  1.246
 J1L  C18  C21   single    1.502  0.020  1.502
 J1L  C18  O4    double    1.226  0.020  1.226
 J1L  C25  N8    single    1.341  0.020  1.341
 J1L  C25  N12   single    1.332  0.020  1.332
 J1L  C21  C22   single    1.527  0.020  1.527
 J1L  C01  O03   deloc     1.246  0.020  1.246
 J1L  N12  C22   single    1.467  0.020  1.467
 J1L  C22  C23   single    1.530  0.020  1.530
 J1L  C22  C24   single    1.532  0.020  1.532
 J1L  C1   H1    single    0.970  0.020  1.090
 J1L  C10  H10   single    0.970  0.020  1.090
 J1L  C10  H10A  single    0.970  0.020  1.090
 J1L  C11  H11   single    0.970  0.020  1.090
 J1L  C12  H12A  single    0.970  0.020  1.090
 J1L  C12  H12   single    0.970  0.020  1.090
 J1L  C13  H02   single    0.970  0.020  1.090
 J1L  C14  H14   single    0.970  0.020  1.090
 J1L  C14  H14A  single    0.970  0.020  1.090
 J1L  C15  H15A  single    0.970  0.020  1.090
 J1L  C15  H15   single    0.970  0.020  1.090
 J1L  C16  H16A  single    0.970  0.020  1.090
 J1L  C16  H16   single    0.970  0.020  1.090
 J1L  C2   H2    single    0.970  0.020  1.090
 J1L  C23  H23B  single    0.970  0.020  1.090
 J1L  C23  H23A  single    0.970  0.020  1.090
 J1L  C23  H23   single    0.970  0.020  1.090
 J1L  C24  H24B  single    0.970  0.020  1.090
 J1L  C24  H24   single    0.970  0.020  1.090
 J1L  C24  H24A  single    0.970  0.020  1.090
 J1L  C27  H27   single    0.970  0.020  1.090
 J1L  C27  H27A  single    0.970  0.020  1.090
 J1L  C3   H3    single    0.970  0.020  1.090
 J1L  C4   H4    single    0.970  0.020  1.090
 J1L  C5   H5    single    0.930  0.020  1.080
 J1L  C8   H8    single    0.930  0.020  1.080
 J1L  N10  HN10  single    0.860  0.020  1.020
 J1L  N12  HN12  single    0.860  0.020  1.020
 J1L  N28  HN28  single    0.860  0.020  1.020
 J1L  N3   HN3   single    0.860  0.020  1.020
 J1L  N3   HN3A  single    0.860  0.020  1.020
 J1L  N9   HN9   single    0.860  0.020  1.020
 J1L  N9   HN9A  single    0.860  0.020  1.020
 J1L  O2   HO2   single    0.850  0.020  0.980
 J1L  O3   HO3   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
 J1L  O03   C01  O01   127.17  3.000
 J1L  O03   C01  C13   116.15  3.000
 J1L  O01   C01  C13   116.64  3.000
 J1L  H1    C1   O1    108.41  3.000
 J1L  H1    C1   C2    109.73  3.000
 J1L  O1    C1   C2    105.75  3.000
 J1L  H1    C1   C10   108.48  3.000
 J1L  O1    C1   C10   111.40  3.000
 J1L  C2    C1   C10   112.97  3.000
 J1L  H10A  C10  H10   108.30  3.000
 J1L  H10A  C10  S1    107.80  3.000
 J1L  H10   C10  S1    104.09  3.000
 J1L  H10A  C10  C1    113.15  3.000
 J1L  H10   C10  C1    109.69  3.000
 J1L  S1    C10  C1    113.31  3.000
 J1L  H11   C11  S1    103.02  3.000
 J1L  H11   C11  C15   109.96  3.000
 J1L  S1    C11  C15   112.61  3.000
 J1L  H11   C11  C12   109.17  3.000
 J1L  S1    C11  C12   111.49  3.000
 J1L  C15   C11  C12   110.32  3.000
 J1L  H12   C12  H12A  106.86  3.000
 J1L  H12   C12  C13   110.40  3.000
 J1L  H12A  C12  C13   108.49  3.000
 J1L  H12   C12  C11   110.93  3.000
 J1L  H12A  C12  C11   106.37  3.000
 J1L  C13   C12  C11   113.47  3.000
 J1L  H02   C13  N6    111.41  3.000
 J1L  H02   C13  C12   108.11  3.000
 J1L  N6    C13  C12   109.36  3.000
 J1L  H02   C13  C01   107.67  3.000
 J1L  C12   C13  C01   107.95  3.000
 J1L  N6    C13  C01   112.20  3.000
 J1L  H14A  C14  H14   106.44  3.000
 J1L  H14A  C14  N6    108.13  3.000
 J1L  H14   C14  N6    112.74  3.000
 J1L  H14A  C14  C15   107.84  3.000
 J1L  H14   C14  C15   109.34  3.000
 J1L  N6    C14  C15   112.08  3.000
 J1L  H15   C15  H15A  106.22  3.000
 J1L  H15   C15  C14   109.65  3.000
 J1L  H15A  C15  C14   109.05  3.000
 J1L  H15   C15  C11   112.00  3.000
 J1L  H15A  C15  C11   105.94  3.000
 J1L  C14   C15  C11   113.62  3.000
 J1L  O4    C18  N28   123.43  3.000
 J1L  O4    C18  C21   122.37  3.000
 J1L  N28   C18  C21   114.20  3.000
 J1L  N9    C19  N8    119.14  3.000
 J1L  N8    C19  N10   122.96  3.000
 J1L  N9    C19  N10   117.90  3.000
 J1L  H2    C2   O2    111.93  3.000
 J1L  H2    C2   C3    112.31  3.000
 J1L  O2    C2   C3    107.96  3.000
 J1L  H2    C2   C1    111.59  3.000
 J1L  O2    C2   C1    111.58  3.000
 J1L  C3    C2   C1    100.93  3.000
 J1L  O5    C20  N10   119.42  3.000
 J1L  N10   C20  C26   112.74  3.000
 J1L  O5    C20  C26   127.84  3.000
 J1L  N11   C21  C22   123.72  3.000
 J1L  C22   C21  C18   119.96  3.000
 J1L  N11   C21  C18   116.11  3.000
 J1L  N12   C22  C24   109.47  3.000
 J1L  C24   C22  C23   110.66  3.000
 J1L  N12   C22  C23   106.27  3.000
 J1L  C24   C22  C21   109.53  3.000
 J1L  C23   C22  C21   113.86  3.000
 J1L  N12   C22  C21   106.87  3.000
 J1L  H23   C23  H23A  108.79  3.000
 J1L  H23   C23  H23B  107.96  3.000
 J1L  H23A  C23  H23B  107.77  3.000
 J1L  H23   C23  C22   111.19  3.000
 J1L  H23A  C23  C22   111.92  3.000
 J1L  H23B  C23  C22   109.07  3.000
 J1L  H24A  C24  H24   108.61  3.000
 J1L  H24A  C24  H24B  108.13  3.000
 J1L  H24   C24  H24B  108.11  3.000
 J1L  H24A  C24  C22   110.88  3.000
 J1L  H24   C24  C22   110.95  3.000
 J1L  H24B  C24  C22   110.07  3.000
 J1L  N8    C25  N12   117.80  3.000
 J1L  N12   C25  C26   117.89  3.000
 J1L  N8    C25  C26   124.25  3.000
 J1L  N11   C26  C25   120.30  3.000
 J1L  C25   C26  C20   119.34  3.000
 J1L  N11   C26  C20   120.10  3.000
 J1L  H27A  C27  H27   107.11  3.000
 J1L  H27A  C27  N28   107.66  3.000
 J1L  H27   C27  N28   108.74  3.000
 J1L  H27A  C27  C16   110.89  3.000
 J1L  H27   C27  C16   110.47  3.000
 J1L  N28   C27  C16   111.81  3.000
 J1L  H3    C3   O3    111.77  3.000
 J1L  H3    C3   C4    109.31  3.000
 J1L  O3    C3   C4    109.18  3.000
 J1L  H3    C3   C2    108.02  3.000
 J1L  C4    C3   C2    101.27  3.000
 J1L  O3    C3   C2    116.65  3.000
 J1L  H4    C4   O1    110.55  3.000
 J1L  H4    C4   N1    105.77  3.000
 J1L  O1    C4   N1    110.06  3.000
 J1L  H4    C4   C3    109.72  3.000
 J1L  O1    C4   C3    106.32  3.000
 J1L  N1    C4   C3    114.46  3.000
 J1L  H5    C5   N2    125.43  3.000
 J1L  H5    C5   N1    120.81  3.000
 J1L  N2    C5   N1    113.75  3.000
 J1L  N2    C6   C9    111.06  3.000
 J1L  N2    C6   C7    132.45  3.000
 J1L  C9    C6   C7    116.50  3.000
 J1L  N4    C7   N3    119.31  3.000
 J1L  N3    C7   C6    122.72  3.000
 J1L  N4    C7   C6    117.96  3.000
 J1L  H8    C8   N5    116.02  3.000
 J1L  H8    C8   N4    115.54  3.000
 J1L  N5    C8   N4    128.43  3.000
 J1L  N5    C9   N1    128.94  3.000
 J1L  N1    C9   C6    105.02  3.000
 J1L  N5    C9   C6    126.04  3.000
 J1L  C9    N1   C5    105.97  3.000
 J1L  C5    N1   C4    124.86  3.000
 J1L  C9    N1   C4    129.06  3.000
 J1L  HN10  N10  C20   116.37  3.000
 J1L  HN10  N10  C19   119.52  3.000
 J1L  C20   N10  C19   124.08  3.000
 J1L  C26   N11  C21   121.78  3.000
 J1L  HN12  N12  C25   116.85  3.000
 J1L  HN12  N12  C22   116.55  3.000
 J1L  C25   N12  C22   125.00  3.000
 J1L  C6    N2   C5    104.20  3.000
 J1L  HN28  N28  C27   119.15  3.000
 J1L  HN28  N28  C18   116.73  3.000
 J1L  C27   N28  C18   123.60  3.000
 J1L  HN3A  N3   HN3   118.20  3.000
 J1L  HN3A  N3   C7    120.99  3.000
 J1L  HN3   N3   C7    120.08  3.000
 J1L  C8    N4   C7    119.08  3.000
 J1L  C9    N5   C8    111.98  3.000
 J1L  C16   N6   C14   111.79  3.000
 J1L  C16   N6   C13   114.01  3.000
 J1L  C14   N6   C13   112.77  3.000
 J1L  C25   N8   C19   116.59  3.000
 J1L  C4    O1   C1    110.81  3.000
 J1L  HO2   O2   C2    108.65  3.000
 J1L  HO3   O3   C3    108.87  3.000
 J1L  O04   S1   O02   117.32  3.000
 J1L  O04   S1   C11   108.51  3.000
 J1L  O02   S1   C11   110.67  3.000
 J1L  O04   S1   C10   107.96  3.000
 J1L  O02   S1   C10   106.62  3.000
 J1L  C11   S1   C10   105.01  3.000
 J1L  H16   C16  H16A  106.22  3.000
 J1L  H16   C16  N6    109.18  3.000
 J1L  H16A  C16  N6    107.95  3.000
 J1L  H16   C16  C27   108.54  3.000
 J1L  H16A  C16  C27   108.45  3.000
 J1L  N6    C16  C27   116.06  3.000
 J1L  HN9A  N9   HN9   118.16  3.000
 J1L  HN9A  N9   C19   122.80  3.000
 J1L  HN9   N9   C19   119.04  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
 J1L  CONST_01  C7    C6   N2   C5    180.00   0.0  0
 J1L  CONST_02  C9    C6   N2   C5      0.00   0.0  0
 J1L  CONST_03  N5    C9   N1   C5    180.00   0.0  0
 J1L  CONST_04  C6    C9   N1   C5      0.00   0.0  0
 J1L  CONST_05  C8    N4   C7   C6      0.00   0.0  0
 J1L  CONST_06  C8    N5   C9   C6      0.00   0.0  0
 J1L  CONST_07  N1    C5   N2   C6      0.00   0.0  0
 J1L  CONST_08  N5    C8   N4   C7      0.00   0.0  0
 J1L  CONST_09  N5    C9   C6   C7      0.00   0.0  0
 J1L  CONST_10  N1    C9   C6   C7    180.00   0.0  0
 J1L  CONST_11  N1    C9   N5   C8    180.00   0.0  0
 J1L  CONST_12  N4    C8   N5   C9      0.00   0.0  0
 J1L  CONST_13  N4    C7   C6   C9      0.00   0.0  0
 J1L  CONST_14  N2    C5   N1   C9      0.00   0.0  0
 J1L  CONST_15  N2    C6   C9   N1      0.00   0.0  0
 J1L  CONST_16  N4    C7   C6   N2    180.00   0.0  0
 J1L  CONST_17  N5    C9   C6   N2    180.00   0.0  0
 J1L  CONST_18  N5    C9   N1   C4      0.00   0.0  0
 J1L  CONST_19  C6    C9   N1   C4    180.00   0.0  0
 J1L  CONST_20  N2    C5   N1   C4    180.00   0.0  0
 J1L  CONST_21  C26   C20  N10  C19     0.00   0.0  0
 J1L  CONST_22  C26   C25  N8   C19     0.00   0.0  0
 J1L  CONST_23  N12   C25  N8   C19   180.00   0.0  0
 J1L  CONST_24  N8    C19  N10  C20     0.00   0.0  0
 J1L  CONST_25  C26   C25  N12  C22     0.00   0.0  0
 J1L  CONST_26  N8    C25  N12  C22   180.00   0.0  0
 J1L  CONST_27  N10   C19  N8   C25     0.00   0.0  0
 J1L  CONST_28  N3    C7   N4   C8    180.00   0.0  0
 J1L  CONST_29  N3    C7   C6   C9    180.00   0.0  0
 J1L  CONST_30  N3    C7   C6   N2      0.00   0.0  0
 J1L  CONST_31  O5    C20  N10  C19   180.00   0.0  0
 J1L  CONST_32  N9    C19  N10  C20   180.00   0.0  0
 J1L  CONST_33  N9    C19  N8   C25   180.00   0.0  0
 J1L  CONST_34  H5    C5   N1   C4      0.00   0.0  0
 J1L  CONST_35  H8    C8   N4   C7    180.00   0.0  0
 J1L  CONST_36  HN10  N10  C20  C26   180.00   0.0  0
 J1L  CONST_37  HN12  N12  C25  C26   180.00   0.0  0
 J1L  CONST_38  HN3   N3   C7   C6    180.00   0.0  0
 J1L  CONST_39  HN3A  N3   C7   C6      0.00   0.0  0
 J1L  CONST_40  HN9   N9   C19  N10   180.00   0.0  0
 J1L  CONST_41  HN9A  N9   C19  N10     0.00   0.0  0
 J1L  CONST_42  C27   N28  C18  C21   180.00   0.0  0
 J1L  CONST_43  HN28  N28  C18  C21     0.00   0.0  0
 J1L  CONST_44  O4    C18  N28  C27     0.00   0.0  0
 J1L  Var_01    N6    C14  C15  C11   -50.25  30.0  1
 J1L  Var_02    C15   C14  N6   C13    57.51  30.0  1
 J1L  Var_03    C25   C26  N11  C21     8.29  30.0  1
 J1L  Var_04    C25   N12  C22  C21    24.15  30.0  1
 J1L  Var_05    N12   C22  C21  N11   -18.82  30.0  1
 J1L  Var_06    C11   S1   C10  C1    -89.34  30.0  3
 J1L  Var_07    C27   C16  N6   C13    57.92  30.0  3
 J1L  Var_08    N28   C18  C21  C22  -175.29  30.0  2
 J1L  Var_09    H23B  C23  C22  C21   169.85  30.0  3
 J1L  Var_10    H24B  C24  C22  C21  -176.08  30.0  3
 J1L  Var_11    N6    C16  C27  N28   178.04  30.0  2
 J1L  Var_12    C18   N28  C27  C16    88.57  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
 J1L  chir_01  C1   C2  O1   C10  positiv
 J1L  chir_02  C11  S1  C15  C12  positiv
 J1L  chir_03  C13  N6  C01  C12  negativ
 J1L  chir_04  C2   O2  C3   C1   negativ
 J1L  chir_05  C3   O3  C4   C2   negativ
 J1L  chir_06  C4   O1  N1   C3   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
 J1L  plan-1  C01   0.020
 J1L  plan-1  C13   0.020
 J1L  plan-1  O01   0.020
 J1L  plan-1  O03   0.020
 J1L  plan-2  C4    0.020
 J1L  plan-2  C5    0.020
 J1L  plan-2  C6    0.020
 J1L  plan-2  C7    0.020
 J1L  plan-2  C8    0.020
 J1L  plan-2  C9    0.020
 J1L  plan-2  N1    0.020
 J1L  plan-2  N2    0.020
 J1L  plan-2  N3    0.020
 J1L  plan-2  N4    0.020
 J1L  plan-2  N5    0.020
 J1L  plan-2  H5    0.020
 J1L  plan-2  H8    0.020
 J1L  plan-3  C7    0.020
 J1L  plan-3  N3    0.020
 J1L  plan-3  HN3   0.020
 J1L  plan-3  HN3A  0.020
 J1L  plan-4  C18   0.020
 J1L  plan-4  C21   0.020
 J1L  plan-4  C27   0.020
 J1L  plan-4  N28   0.020
 J1L  plan-4  O4    0.020
 J1L  plan-4  HN28  0.020
 J1L  plan-5  C19   0.020
 J1L  plan-5  C20   0.020
 J1L  plan-5  C22   0.020
 J1L  plan-5  C25   0.020
 J1L  plan-5  C26   0.020
 J1L  plan-5  N10   0.020
 J1L  plan-5  N11   0.020
 J1L  plan-5  N12   0.020
 J1L  plan-5  N8    0.020
 J1L  plan-5  HN10  0.020
 J1L  plan-5  HN12  0.020
 J1L  plan-5  HN9   0.020
 J1L  plan-5  HN9A  0.020
 J1L  plan-5  N9    0.020
 J1L  plan-5  O5    0.020

