# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:00:29 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)NC2=C(N=C1CNCCN3CCC(CC3)SC[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
 J1B  J1B  5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine  ligand  81  43  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J1B
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
 J1B  C1    C  CH1   0  -0.004    4.0291   0.2104  -2.3315
 J1B  N1    N  NR5   0  -0.540    6.5545   0.5871  -0.0347
 J1B  O1    O  O2    0  -0.492    4.6395   0.9713  -1.2829
 J1B  S1    S  S2    0   0.002    2.4727  -0.7310  -0.2849
 J1B  C2    C  CH1   0  -0.012    5.1447  -0.0563  -3.3325
 J1B  N2    N  N     0  -0.451    6.7647  -0.3841   1.9621
 J1B  O2    O  OH1   0  -0.668    5.2799   1.0642  -4.1658
 J1B  C3    C  CH1   0  -0.056    6.3478  -0.1867  -2.3939
 J1B  O3    O  OH1   0  -0.651    7.5847   0.0742  -2.9854
 J1B  C4    C  CH1   0   0.221    6.0327   0.8867  -1.3481
 J1B  N4    N  N     0  -0.475    9.6739   1.8722   2.1008
 J1B  C5    C  CR15  0   0.110    6.0638  -0.3184   0.8687
 J1B  N5    N  N     0  -0.455    8.4696   2.0778   0.0482
 J1B  C6    C  CR56  0  -0.011    7.7759   0.5218   1.7751
 J1B  N6    N  NT    0  -0.407   -1.3101  -3.3519   0.1863
 J1B  C7    C  CR6   0   0.458    8.8537   0.9309   2.5812
 J1B  C8    C  CR16  0   0.044    9.4394   2.3802   0.8935
 J1B  N8    N  N     0  -0.525   -9.6570   2.0978   0.8908
 J1B  C9    C  CR56  0   0.490    7.6624   1.1402   0.5399
 J1B  C10   C  CH2   0  -0.589    3.4247  -1.0753  -1.7917
 J1B  N10   N  NR16  0  -0.715   -7.9275   3.4325   1.7245
 J1B  C11   C  CH1   0  -0.381    1.3431  -2.1631  -0.2694
 J1B  N11   N  N     0  -0.393   -6.4705   0.3013   0.5792
 J1B  C12   C  CH2   0  -0.427    0.7718  -2.3234   1.1344
 J1B  N12   N  NR16  0  -0.641   -9.1209   0.0574  -0.0269
 J1B  C13   C  CH2   0  -0.325   -0.2342  -3.4783   1.1530
 J1B  C14   C  CH2   0  -0.329   -0.7647  -3.1929  -1.1530
 J1B  C15   C  CH2   0  -0.419    0.2177  -2.0259  -1.2851
 J1B  C18   C  CH2   0  -0.311   -5.9158  -1.8574  -0.3130
 J1B  C19   C  CR6   0   0.698   -9.2354   3.1967   1.4696
 J1B  C20   C  CR6   0   0.484   -6.8960   2.5267   1.4449
 J1B  C21   C  CR6   0   0.209   -6.8515  -0.7052  -0.0967
 J1B  C22   C  CR6   0  -0.002   -8.1966  -0.7464  -0.8168
 J1B  C23   C  CH3   0  -0.672   -8.7722  -2.1541  -0.9262
 J1B  C24   C  CH3   0  -0.629   -8.0095  -0.1428  -2.2167
 J1B  C25   C  CR66  0   0.504   -8.7140   1.2017   0.5482
 J1B  C26   C  CR66  0  -0.110   -7.3519   1.3470   0.7987
 J1B  C27   C  CH2   0  -0.259   -3.6611  -2.6569  -0.0954
 J1B  N28   N  NH1   0  -0.601   -4.6339  -1.6636   0.3117
 J1B  H1    H  HCH1  0   0.272    3.2361   0.8226  -2.7675
 J1B  H2    H  HCH1  0   0.254    4.9701  -0.9758  -3.9068
 J1B  HO2   H  HOH1  0   0.450    6.1748   1.0612  -4.5262
 J1B  H3    H  HCH1  0   0.252    6.3312  -1.1758  -1.9196
 J1B  HN3   H  HNH2  0   0.403    9.8414   0.7651   4.3534
 J1B  HN3A  H  HNH2  0   0.410    8.4741  -0.2748   4.1863
 J1B  HO3   H  HOH1  0   0.470    7.9185  -0.7375  -3.3803
 J1B  H4    H  HCH1  0   0.265    6.4778   1.8429  -1.6432
 J1B  H5    H  HCR5  0   0.291    5.1612  -0.8830   0.6795
 J1B  H8    H  HCR6  0   0.251   10.1394   3.1412   0.5644
 J1B  HN9   H  HNH2  0   0.414  -11.0959   3.9420   1.7109
 J1B  HN9A  H  HNH2  0   0.416   -9.8582   4.9365   2.3655
 J1B  H10   H  HCH2  0   0.290    2.7638  -1.4915  -2.5539
 J1B  H10A  H  HCH2  0   0.268    4.1886  -1.8284  -1.5832
 J1B  H11   H  HCH1  0   0.264    1.9436  -3.0497  -0.5009
 J1B  H12   H  HCH2  0   0.245    1.5716  -2.5229   1.8512
 J1B  H12A  H  HCH2  0   0.232    0.2863  -1.3944   1.4505
 J1B  HN12  H  HNR6  0   0.388  -10.1021  -0.0115  -0.2558
 J1B  H13   H  HCH2  0   0.244   -0.6629  -3.5818   2.1521
 J1B  H13A  H  HCH2  0   0.230    0.3017  -4.4112   0.9445
 J1B  H14   H  HCH2  0   0.231   -0.2543  -4.1232  -1.4251
 J1B  H14A  H  HCH2  0   0.244   -1.5774  -3.0733  -1.8713
 J1B  H15   H  HCH2  0   0.228   -0.2989  -1.0756  -1.1246
 J1B  H15A  H  HCH2  0   0.242    0.6103  -2.0017  -2.3045
 J1B  H18   H  HCH2  0   0.249   -6.3742  -2.7694   0.0879
 J1B  H18A  H  HCH2  0   0.214   -5.8415  -2.0375  -1.4018
 J1B  H23   H  HCH3  0   0.248   -9.7550  -2.1165  -1.4000
 J1B  H23A  H  HCH3  0   0.245   -8.1397  -2.7915  -1.5429
 J1B  H23B  H  HCH3  0   0.247   -8.8857  -2.6190   0.0535
 J1B  H24   H  HCH3  0   0.239   -7.6338   0.8797  -2.1571
 J1B  H24A  H  HCH3  0   0.235   -7.3038  -0.7313  -2.8050
 J1B  H24B  H  HCH3  0   0.240   -8.9603  -0.1266  -2.7529
 J1B  H27   H  HCH2  0   0.193   -3.5572  -2.7151  -1.1908
 J1B  H27A  H  HCH2  0   0.217   -4.0028  -3.6432   0.2324
 J1B  HN28  H  HNH1  0   0.340   -4.2942  -0.7347   0.0933
 J1B  N3    N  NH2   0  -0.817    9.0844   0.4180   3.7904
 J1B  C16   C  CH2   0  -0.301   -2.3131  -2.3648   0.5492
 J1B  HN10  H  HNR6  0   0.418   -7.6546   4.2980   2.1708
 J1B  O5    O  O     0  -0.498   -5.7477   2.8139   1.7608
 J1B  N9    N  NH2   0  -0.826  -10.1154   4.1457   1.8004
 J1B  H16   H  HCH2  0   0.234   -2.4431  -2.3953   1.6335
 J1B  H16A  H  HCH2  0   0.199   -2.0166  -1.3312   0.3065

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
 J1B  C1   O1    single    1.432  0.020  1.432
 J1B  C1   C2    single    1.522  0.020  1.522
 J1B  C1   C10   single    1.520  0.020  1.520
 J1B  N1   C4    single    1.445  0.020  1.445
 J1B  N1   C5    aromatic  1.370  0.020  1.370
 J1B  N1   C9    aromatic  1.365  0.020  1.365
 J1B  O1   C4    single    1.397  0.020  1.397
 J1B  S1   C10   single    1.815  0.020  1.815
 J1B  S1   C11   single    1.824  0.020  1.824
 J1B  C2   O2    single    1.403  0.020  1.403
 J1B  C2   C3    single    1.532  0.020  1.532
 J1B  N2   C5    aromatic  1.300  0.020  1.300
 J1B  N2   C6    aromatic  1.370  0.020  1.370
 J1B  C3   O3    single    1.396  0.020  1.396
 J1B  C3   C4    single    1.531  0.020  1.531
 J1B  N3   C7    single    1.334  0.020  1.334
 J1B  N4   C7    aromatic  1.338  0.020  1.338
 J1B  N4   C8    aromatic  1.331  0.020  1.331
 J1B  N5   C8    aromatic  1.321  0.020  1.321
 J1B  N5   C9    aromatic  1.331  0.020  1.331
 J1B  O5   C20   double    1.225  0.020  1.225
 J1B  C6   C7    aromatic  1.407  0.020  1.407
 J1B  C6   C9    aromatic  1.386  0.020  1.386
 J1B  N6   C13   single    1.452  0.020  1.452
 J1B  N6   C14   single    1.455  0.020  1.455
 J1B  N6   C16   single    1.453  0.020  1.453
 J1B  N8   C19   double    1.312  0.020  1.312
 J1B  N8   C25   single    1.345  0.020  1.345
 J1B  N9   C19   single    1.336  0.020  1.336
 J1B  N10  C19   single    1.353  0.020  1.353
 J1B  N10  C20   single    1.401  0.020  1.401
 J1B  C11  C12   single    1.524  0.020  1.524
 J1B  C11  C15   single    1.522  0.020  1.522
 J1B  N11  C21   double    1.271  0.020  1.271
 J1B  N11  C26   single    1.385  0.020  1.385
 J1B  C12  C13   single    1.532  0.020  1.532
 J1B  N12  C22   single    1.458  0.020  1.458
 J1B  N12  C25   single    1.344  0.020  1.344
 J1B  C14  C15   single    1.531  0.020  1.531
 J1B  C16  C27   single    1.523  0.020  1.523
 J1B  C18  C21   single    1.500  0.020  1.500
 J1B  C18  N28   single    1.439  0.020  1.439
 J1B  C20  C26   single    1.420  0.020  1.420
 J1B  C21  C22   single    1.526  0.020  1.526
 J1B  C22  C23   single    1.525  0.020  1.525
 J1B  C22  C24   single    1.536  0.020  1.536
 J1B  C25  C26   double    1.393  0.020  1.393
 J1B  C27  N28   single    1.449  0.020  1.449
 J1B  C1   H1    single    0.970  0.020  1.090
 J1B  C2   H2    single    0.970  0.020  1.090
 J1B  O2   HO2   single    0.850  0.020  0.980
 J1B  C3   H3    single    0.970  0.020  1.090
 J1B  N3   HN3   single    0.860  0.020  1.020
 J1B  N3   HN3A  single    0.860  0.020  1.020
 J1B  O3   HO3   single    0.850  0.020  0.980
 J1B  C4   H4    single    0.970  0.020  1.090
 J1B  C5   H5    single    0.930  0.020  1.080
 J1B  C8   H8    single    0.930  0.020  1.080
 J1B  N9   HN9   single    0.860  0.020  1.020
 J1B  N9   HN9A  single    0.860  0.020  1.020
 J1B  C10  H10   single    0.970  0.020  1.090
 J1B  C10  H10A  single    0.970  0.020  1.090
 J1B  N10  HN10  single    0.860  0.020  1.020
 J1B  C11  H11   single    0.970  0.020  1.090
 J1B  C12  H12   single    0.970  0.020  1.090
 J1B  C12  H12A  single    0.970  0.020  1.090
 J1B  N12  HN12  single    0.890  0.020  1.040
 J1B  C13  H13   single    0.970  0.020  1.090
 J1B  C13  H13A  single    0.970  0.020  1.090
 J1B  C14  H14   single    0.970  0.020  1.090
 J1B  C14  H14A  single    0.970  0.020  1.090
 J1B  C15  H15   single    0.970  0.020  1.090
 J1B  C15  H15A  single    0.970  0.020  1.090
 J1B  C16  H16   single    0.970  0.020  1.090
 J1B  C16  H16A  single    0.970  0.020  1.090
 J1B  C18  H18   single    0.970  0.020  1.090
 J1B  C18  H18A  single    0.970  0.020  1.090
 J1B  C23  H23   single    0.970  0.020  1.090
 J1B  C23  H23A  single    0.970  0.020  1.090
 J1B  C23  H23B  single    0.970  0.020  1.090
 J1B  C24  H24   single    0.970  0.020  1.090
 J1B  C24  H24A  single    0.970  0.020  1.090
 J1B  C24  H24B  single    0.970  0.020  1.090
 J1B  C27  H27   single    0.970  0.020  1.090
 J1B  C27  H27A  single    0.970  0.020  1.090
 J1B  N28  HN28  single    0.890  0.020  1.040

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
 J1B  H1    C1   C10   109.09  3.000
 J1B  H1    C1   C2    111.56  3.000
 J1B  C10   C1   C2    112.13  3.000
 J1B  H1    C1   O1    107.69  3.000
 J1B  C10   C1   O1    111.04  3.000
 J1B  C2    C1   O1    105.20  3.000
 J1B  C9    N1   C5    106.32  3.000
 J1B  C9    N1   C4    126.28  3.000
 J1B  C5    N1   C4    127.39  3.000
 J1B  C4    O1   C1    111.02  3.000
 J1B  C11   S1   C10   100.54  3.000
 J1B  H2    C2   C3    111.97  3.000
 J1B  H2    C2   O2    111.93  3.000
 J1B  C3    C2   O2    110.87  3.000
 J1B  H2    C2   C1    111.97  3.000
 J1B  C3    C2   C1    100.81  3.000
 J1B  O2    C2   C1    108.74  3.000
 J1B  C6    N2   C5    104.45  3.000
 J1B  HO2   O2   C2    107.99  3.000
 J1B  H3    C3   C4    109.49  3.000
 J1B  H3    C3   O3    111.42  3.000
 J1B  C4    C3   O3    109.92  3.000
 J1B  H3    C3   C2    109.26  3.000
 J1B  C4    C3   C2    101.38  3.000
 J1B  O3    C3   C2    114.87  3.000
 J1B  HO3   O3   C3    108.88  3.000
 J1B  H4    C4   C3    110.15  3.000
 J1B  H4    C4   O1    111.40  3.000
 J1B  C3    C4   O1    106.23  3.000
 J1B  H4    C4   N1    106.21  3.000
 J1B  C3    C4   N1    113.65  3.000
 J1B  O1    C4   N1    109.28  3.000
 J1B  C8    N4   C7    119.10  3.000
 J1B  H5    C5   N2    124.79  3.000
 J1B  H5    C5   N1    121.92  3.000
 J1B  N2    C5   N1    113.25  3.000
 J1B  C9    N5   C8    111.71  3.000
 J1B  C9    C6   C7    116.34  3.000
 J1B  C9    C6   N2    110.87  3.000
 J1B  C7    C6   N2    132.79  3.000
 J1B  C16   N6   C14   114.48  3.000
 J1B  C16   N6   C13   113.85  3.000
 J1B  C14   N6   C13   110.16  3.000
 J1B  C6    C7   N4    117.95  3.000
 J1B  C6    C7   N3    122.70  3.000
 J1B  N4    C7   N3    119.35  3.000
 J1B  H8    C8   N5    116.10  3.000
 J1B  H8    C8   N4    115.42  3.000
 J1B  N5    C8   N4    128.48  3.000
 J1B  C25   N8   C19   116.44  3.000
 J1B  C6    C9   N5    126.42  3.000
 J1B  C6    C9   N1    105.11  3.000
 J1B  N5    C9   N1    128.46  3.000
 J1B  H10A  C10  H10   107.08  3.000
 J1B  H10A  C10  S1    109.81  3.000
 J1B  H10   C10  S1    109.54  3.000
 J1B  H10A  C10  C1    111.88  3.000
 J1B  H10   C10  C1    108.39  3.000
 J1B  S1    C10  C1    110.05  3.000
 J1B  HN10  N10  C20   116.28  3.000
 J1B  HN10  N10  C19   119.54  3.000
 J1B  C20   N10  C19   124.15  3.000
 J1B  H11   C11  C15   109.71  3.000
 J1B  H11   C11  C12   108.36  3.000
 J1B  C15   C11  C12   110.30  3.000
 J1B  H11   C11  S1    107.11  3.000
 J1B  C15   C11  S1    112.42  3.000
 J1B  C12   C11  S1    108.82  3.000
 J1B  C26   N11  C21   119.43  3.000
 J1B  H12A  C12  H12   106.87  3.000
 J1B  H12A  C12  C13   110.18  3.000
 J1B  H12   C12  C13   109.58  3.000
 J1B  H12A  C12  C11   110.05  3.000
 J1B  H12   C12  C11   110.44  3.000
 J1B  C13   C12  C11   109.68  3.000
 J1B  HN12  N12  C25   116.70  3.000
 J1B  HN12  N12  C22   117.11  3.000
 J1B  C25   N12  C22   120.63  3.000
 J1B  H13A  C13  H13   106.58  3.000
 J1B  H13A  C13  C12   108.56  3.000
 J1B  H13   C13  C12   109.91  3.000
 J1B  H13A  C13  N6    108.04  3.000
 J1B  H13   C13  N6    109.05  3.000
 J1B  C12   C13  N6    114.39  3.000
 J1B  H14A  C14  H14   106.06  3.000
 J1B  H14A  C14  C15   109.73  3.000
 J1B  H14   C14  C15   109.08  3.000
 J1B  H14A  C14  N6    109.80  3.000
 J1B  H14   C14  N6    108.09  3.000
 J1B  C15   C14  N6    113.78  3.000
 J1B  H15A  C15  H15   106.70  3.000
 J1B  H15A  C15  C14   109.14  3.000
 J1B  H15   C15  C14   110.28  3.000
 J1B  H15A  C15  C11   111.02  3.000
 J1B  H15   C15  C11   109.25  3.000
 J1B  C14   C15  C11   110.38  3.000
 J1B  H18A  C18  H18   104.62  3.000
 J1B  H18A  C18  N28   112.91  3.000
 J1B  H18   C18  N28   109.01  3.000
 J1B  H18A  C18  C21   108.00  3.000
 J1B  H18   C18  C21   108.99  3.000
 J1B  N28   C18  C21   112.94  3.000
 J1B  N10   C19  N9    117.79  3.000
 J1B  N10   C19  N8    122.67  3.000
 J1B  N9    C19  N8    119.53  3.000
 J1B  C26   C20  N10   113.05  3.000
 J1B  C26   C20  O5    127.80  3.000
 J1B  N10   C20  O5    119.15  3.000
 J1B  C22   C21  C18   117.45  3.000
 J1B  C22   C21  N11   122.45  3.000
 J1B  C18   C21  N11   119.87  3.000
 J1B  C24   C22  C23   110.09  3.000
 J1B  C24   C22  C21   108.18  3.000
 J1B  C23   C22  C21   113.04  3.000
 J1B  C24   C22  N12   110.76  3.000
 J1B  C23   C22  N12   107.98  3.000
 J1B  C21   C22  N12   106.76  3.000
 J1B  H23B  C23  H23A  108.64  3.000
 J1B  H23B  C23  H23   108.11  3.000
 J1B  H23A  C23  H23   107.28  3.000
 J1B  H23B  C23  C22   111.62  3.000
 J1B  H23A  C23  C22   111.20  3.000
 J1B  H23   C23  C22   109.83  3.000
 J1B  H24B  C24  H24A  107.85  3.000
 J1B  H24B  C24  H24   108.23  3.000
 J1B  H24A  C24  H24   108.19  3.000
 J1B  H24B  C24  C22   110.33  3.000
 J1B  H24A  C24  C22   111.00  3.000
 J1B  H24   C24  C22   111.13  3.000
 J1B  C26   C25  N12   117.52  3.000
 J1B  C26   C25  N8    124.77  3.000
 J1B  N12   C25  N8    117.65  3.000
 J1B  C25   C26  C20   118.85  3.000
 J1B  C25   C26  N11   121.01  3.000
 J1B  C20   C26  N11   119.66  3.000
 J1B  H27A  C27  H27   106.24  3.000
 J1B  H27A  C27  N28   108.92  3.000
 J1B  H27   C27  N28   112.27  3.000
 J1B  H27A  C27  C16   108.82  3.000
 J1B  H27   C27  C16   110.33  3.000
 J1B  N28   C27  C16   110.12  3.000
 J1B  HN28  N28  C27   110.07  3.000
 J1B  HN28  N28  C18   109.18  3.000
 J1B  C27   N28  C18   112.57  3.000
 J1B  HN3A  N3   HN3   118.35  3.000
 J1B  HN3A  N3   C7    121.17  3.000
 J1B  HN3   N3   C7    120.35  3.000
 J1B  H16A  C16  H16   106.06  3.000
 J1B  H16A  C16  C27   108.95  3.000
 J1B  H16   C16  C27   108.02  3.000
 J1B  H16A  C16  N6    113.35  3.000
 J1B  H16   C16  N6    108.12  3.000
 J1B  C27   C16  N6    112.03  3.000
 J1B  HN9A  N9   HN9   117.32  3.000
 J1B  HN9A  N9   C19   121.97  3.000
 J1B  HN9   N9   C19   118.45  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
 J1B  CONST_01  C6    N2   C5   N1      0.00   0.0  0
 J1B  CONST_02  C8    N5   C9   N1    180.00   0.0  0
 J1B  CONST_03  N2    C6   C9   N1      0.00   0.0  0
 J1B  CONST_04  C7    C6   C9   N1    180.00   0.0  0
 J1B  CONST_05  C9    N1   C5   N2      0.00   0.0  0
 J1B  CONST_06  N4    C7   C6   N2    180.00   0.0  0
 J1B  CONST_07  N5    C9   C6   N2    180.00   0.0  0
 J1B  CONST_08  C9    C6   C7   N4      0.00   0.0  0
 J1B  CONST_09  C9    N5   C8   N4      0.00   0.0  0
 J1B  CONST_10  N5    C9   N1   C5    180.00   0.0  0
 J1B  CONST_11  C6    C9   N1   C5      0.00   0.0  0
 J1B  CONST_12  C7    C6   N2   C5    180.00   0.0  0
 J1B  CONST_13  C9    C6   N2   C5      0.00   0.0  0
 J1B  CONST_14  C7    N4   C8   N5      0.00   0.0  0
 J1B  CONST_15  C7    C6   C9   N5      0.00   0.0  0
 J1B  CONST_16  C8    N4   C7   C6      0.00   0.0  0
 J1B  CONST_17  C8    N5   C9   C6      0.00   0.0  0
 J1B  CONST_18  C4    N1   C5   N2    180.00   0.0  0
 J1B  CONST_19  N5    C9   N1   C4      0.00   0.0  0
 J1B  CONST_20  C6    C9   N1   C4    180.00   0.0  0
 J1B  CONST_21  C20   N10  C19  N8      0.00   0.0  0
 J1B  CONST_23  C25   N8   C19  N10     0.00   0.0  0
 J1B  CONST_24  C19   N8   C25  N12   180.00   0.0  0
 J1B  CONST_25  C26   C25  N8   C19     0.00   0.0  0
 J1B  CONST_26  C26   C20  N10  C19     0.00   0.0  0
 J1B  CONST_28  N3    C7   C6   N2      0.00   0.0  0
 J1B  CONST_29  C8    N4   C7   N3    180.00   0.0  0
 J1B  CONST_30  C9    C6   C7   N3    180.00   0.0  0
 J1B  CONST_31  C19   N10  C20  O5    180.00   0.0  0
 J1B  CONST_32  C25   N8   C19  N9    180.00   0.0  0
 J1B  CONST_33  C20   N10  C19  N9    180.00   0.0  0
 J1B  CONST_34  H5    C5   N1   C4      0.00   0.0  0
 J1B  CONST_35  H8    C8   N4   C7    180.00   0.0  0
 J1B  CONST_36  HN10  N10  C19  N8    180.00   0.0  0
 J1B  CONST_37  HN12  N12  C25  N8      0.00   0.0  0
 J1B  CONST_38  HN3   N3   C7   N4      0.00   0.0  0
 J1B  CONST_39  HN3A  N3   C7   N4    180.00   0.0  0
 J1B  CONST_40  HN9   N9   C19  N8      0.00   0.0  0
 J1B  CONST_41  HN9A  N9   C19  N8    180.00   0.0  0
 J1B  Var_01    C11   C12  C13  N6    -55.66  30.0  1
 J1B  Var_02    C11   C15  C14  N6     55.38  30.0  1
 J1B  Var_03    N12   C22  C21  N11   -31.42  30.0  1
 J1B  Var_04    C14   N6   C13  C12    55.67  30.0  1
 J1B  Var_05    C15   C14  N6   C13   -55.16  30.0  1
 J1B  Var_06    C25   C26  N11  C21    13.86  30.0  1
 J1B  Var_07    C25   N12  C22  C21    39.18  30.0  1
 J1B  Var_08    N28   C18  C21  N11     0.12  30.0  1
 J1B  Var_09    C27   C16  N6   C13  -155.20  30.0  3
 J1B  Var_10    H23   C23  C22  N12    59.11  30.0  3
 J1B  Var_11    H24   C24  C22  N12    58.49  30.0  3
 J1B  Var_12    N28   C27  C16  N6    179.00  30.0  3
 J1B  Var_13    C27   N28  C18  C21  -169.64  30.0  3
 J1B  Var_14    H10   C10  S1   C11    38.04  30.0  3
 J1B  Var_15    C18   N28  C27  C16   177.55  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
 J1B  chir_01  C1   O1  C2   C10  negativ
 J1B  chir_02  C2   O2  C1   C3   positiv
 J1B  chir_03  C3   O3  C2   C4   positiv
 J1B  chir_04  C4   O1  N1   C3   negativ
 J1B  chir_05  C11  S1  C12  C15  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
 J1B  plan-1  N1    0.020
 J1B  plan-1  N2    0.020
 J1B  plan-1  C4    0.020
 J1B  plan-1  N4    0.020
 J1B  plan-1  C5    0.020
 J1B  plan-1  N5    0.020
 J1B  plan-1  C6    0.020
 J1B  plan-1  C7    0.020
 J1B  plan-1  C8    0.020
 J1B  plan-1  C9    0.020
 J1B  plan-1  H5    0.020
 J1B  plan-1  H8    0.020
 J1B  plan-1  N3    0.020
 J1B  plan-2  C7    0.020
 J1B  plan-2  HN3   0.020
 J1B  plan-2  HN3A  0.020
 J1B  plan-2  N3    0.020
 J1B  plan-3  N8    0.020
 J1B  plan-3  N10   0.020
 J1B  plan-3  N11   0.020
 J1B  plan-3  N12   0.020
 J1B  plan-3  C19   0.020
 J1B  plan-3  C20   0.020
 J1B  plan-3  C22   0.020
 J1B  plan-3  C25   0.020
 J1B  plan-3  C26   0.020
 J1B  plan-3  HN9   0.020
 J1B  plan-3  HN9A  0.020
 J1B  plan-3  HN12  0.020
 J1B  plan-3  HN10  0.020
 J1B  plan-3  O5    0.020
 J1B  plan-3  N9    0.020

