# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:36:21 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ncc(CNCCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1
#
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
 J1A  J1A  5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine  ligand  73  41  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_J1A
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
 J1A  C1    C  CH1   0  -0.010  -5.3633   2.3825  -0.4574
 J1A  N1    N  NR5   0  -0.540  -4.4523  -0.9080  -0.3228
 J1A  O1    O  O2    0  -0.490  -5.1380   1.1481  -1.1454
 J1A  S1    S  S2    0   0.001  -2.8192   3.0211  -1.2291
 J1A  C2    C  CH1   0  -0.007  -6.3455   2.0428   0.6546
 J1A  N2    N  N     0  -0.451  -2.3872  -1.7410  -0.1978
 J1A  O2    O  OH1   0  -0.668  -7.6428   2.0231   0.1219
 J1A  C3    C  CH1   0  -0.058  -5.8853   0.6285   1.0189
 J1A  O3    O  OH1   0  -0.651  -6.8631  -0.1681   1.6179
 J1A  C4    C  CH1   0   0.222  -5.5264   0.0610  -0.3596
 J1A  N4    N  N     0  -0.474  -4.2920  -4.8946  -0.1839
 J1A  C5    C  CR15  0   0.107  -3.1066  -0.6597  -0.2690
 J1A  N5    N  N     0  -0.453  -5.7160  -2.9811  -0.3171
 J1A  C6    C  CR56  0  -0.010  -3.3022  -2.7611  -0.1997
 J1A  N6    N  NT    0  -0.406   1.2862   4.5018   0.2720
 J1A  C7    C  CR6   0   0.455  -3.1741  -4.1613  -0.1483
 J1A  C8    C  CR16  0   0.042  -5.4686  -4.2779  -0.2672
 J1A  N8    N  N     0  -0.506   8.1634  -2.5089  -0.6246
 J1A  C9    C  CR56  0   0.489  -4.5944  -2.2647  -0.2802
 J1A  C10   C  CH2   0  -0.584  -4.0658   2.9597   0.0861
 J1A  N10   N  NR16  0  -0.715   6.4059  -3.9032   0.0844
 J1A  C11   C  CH1   0  -0.376  -1.5273   4.0163  -0.4163
 J1A  N11   N  N     0  -0.353   5.5021  -0.5296   0.8790
 J1A  C12   C  CH2   0  -0.424  -0.8461   3.2714   0.7245
 J1A  N12   N  N     0  -0.385   8.0025  -0.2383  -0.2993
 J1A  C13   C  CH2   0  -0.327   0.3201   4.0955   1.2804
 J1A  C14   C  CH2   0  -0.327   0.6247   5.2158  -0.8043
 J1A  C15   C  CH2   0  -0.429  -0.5051   4.4281  -1.4702
 J1A  C18   C  CH2   0  -0.323   5.2783   1.8655   1.2075
 J1A  C19   C  CR6   0   0.699   7.6301  -3.6924  -0.4909
 J1A  C20   C  CR6   0   0.537   5.5977  -2.9058   0.5843
 J1A  C21   C  CR6   0   0.156   6.0468   0.6629   0.7453
 J1A  C22   C  CR16  0  -0.103   7.3113   0.7855   0.1468
 J1A  C25   C  CR66  0   0.393   7.4540  -1.4545  -0.1661
 J1A  C26   C  CR66  0  -0.048   6.1876  -1.5740   0.4357
 J1A  C27   C  CH2   0  -0.260   3.3268   3.2220   0.7748
 J1A  N28   N  NH1   0  -0.595   4.1408   2.1031   0.3389
 J1A  H1    H  HCH1  0   0.273  -5.7973   3.0852  -1.1729
 J1A  H2    H  HCH1  0   0.254  -6.2601   2.7371   1.5007
 J1A  HO2   H  HOH1  0   0.450  -8.1790   1.4354   0.6679
 J1A  H3    H  HCH1  0   0.253  -4.9823   0.6873   1.6387
 J1A  HN3   H  HNH2  0   0.403  -1.9397  -5.7777  -0.0819
 J1A  HN3A  H  HNH2  0   0.410  -1.1342  -4.2524  -0.0912
 J1A  HO3   H  HOH1  0   0.470  -6.8750   0.0134   2.5632
 J1A  H4    H  HCH1  0   0.266  -6.3909  -0.4535  -0.7922
 J1A  H5    H  HCR5  0   0.289  -2.7112   0.3455  -0.3217
 J1A  H8    H  HCR6  0   0.251  -6.3343  -4.9311  -0.2976
 J1A  HN9   H  HNH2  0   0.420   9.1773  -4.6616  -1.3576
 J1A  HN9A  H  HNH2  0   0.422   7.9077  -5.7018  -0.8293
 J1A  H10   H  HCH2  0   0.291  -4.2615   3.9730   0.4427
 J1A  H10A  H  HCH2  0   0.263  -3.6921   2.3793   0.9331
 J1A  H11   H  HCH1  0   0.262  -2.0084   4.9213  -0.0262
 J1A  H12   H  HCH2  0   0.246  -1.5528   3.0700   1.5327
 J1A  H12A  H  HCH2  0   0.229  -0.4926   2.3016   0.3608
 J1A  H13   H  HCH2  0   0.243   0.8270   3.5322   2.0667
 J1A  H13A  H  HCH2  0   0.232  -0.0767   4.9991   1.7567
 J1A  H14   H  HCH2  0   0.230   0.2113   6.1441  -0.3930
 J1A  H14A  H  HCH2  0   0.244   1.3683   5.5065  -1.5493
 J1A  H15   H  HCH2  0   0.233  -0.1006   3.5400  -1.9683
 J1A  H15A  H  HCH2  0   0.246  -0.9780   5.0409  -2.2411
 J1A  H18   H  HCH2  0   0.247   4.9060   1.6822   2.2189
 J1A  H18A  H  HCH2  0   0.217   5.9597   2.7264   1.2752
 J1A  H22   H  HCR6  0   0.276   7.7593   1.7677   0.0340
 J1A  H27   H  HCH2  0   0.194   3.8897   4.1646   0.8511
 J1A  H27A  H  HCH2  0   0.220   2.9580   2.9983   1.7808
 J1A  HN28  H  HNH1  0   0.343   4.4817   2.2898  -0.5978
 J1A  N3    N  NH2   0  -0.816  -1.9924  -4.7740  -0.0568
 J1A  C16   C  CH2   0  -0.303   2.1532   3.4236  -0.1743
 J1A  HN10  H  HNR6  0   0.432   6.0530  -4.8497   0.1557
 J1A  O4    O  O     0  -0.435   4.5206  -3.1489   1.0850
 J1A  N9    N  NH2   0  -0.822   8.2770  -4.7718  -0.9238
 J1A  H16   H  HCH2  0   0.208   1.6288   2.4659  -0.2974
 J1A  H16A  H  HCH2  0   0.232   2.5451   3.6842  -1.1619

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
 J1A  C2   C1    single    1.522  0.020  1.522
 J1A  C10  C1    single    1.520  0.020  1.520
 J1A  C1   O1    single    1.431  0.020  1.431
 J1A  C1   H1    single    0.970  0.020  1.090
 J1A  C4   N1    single    1.447  0.020  1.447
 J1A  N1   C9    aromatic  1.365  0.020  1.365
 J1A  N1   C5    aromatic  1.369  0.020  1.369
 J1A  O1   C4    single    1.396  0.020  1.396
 J1A  C10  S1    single    1.813  0.020  1.813
 J1A  S1   C11   single    1.822  0.020  1.822
 J1A  O2   C2    single    1.403  0.020  1.403
 J1A  C2   C3    single    1.531  0.020  1.531
 J1A  C2   H2    single    0.970  0.020  1.090
 J1A  C5   N2    aromatic  1.301  0.020  1.301
 J1A  C6   N2    aromatic  1.370  0.020  1.370
 J1A  O2   HO2   single    0.850  0.020  0.980
 J1A  O3   C3    single    1.396  0.020  1.396
 J1A  C3   C4    single    1.533  0.020  1.533
 J1A  C3   H3    single    0.970  0.020  1.090
 J1A  C7   N3    single    1.334  0.020  1.334
 J1A  N3   HN3   single    0.860  0.020  1.020
 J1A  N3   HN3A  single    0.860  0.020  1.020
 J1A  O3   HO3   single    0.850  0.020  0.980
 J1A  C4   H4    single    0.970  0.020  1.090
 J1A  C8   N4    aromatic  1.331  0.020  1.331
 J1A  N4   C7    aromatic  1.337  0.020  1.337
 J1A  O4   C20   double    1.212  0.020  1.212
 J1A  C5   H5    single    0.930  0.020  1.080
 J1A  N5   C9    aromatic  1.331  0.020  1.331
 J1A  N5   C8    aromatic  1.321  0.020  1.321
 J1A  C9   C6    aromatic  1.387  0.020  1.387
 J1A  C6   C7    aromatic  1.407  0.020  1.407
 J1A  C13  N6    single    1.454  0.020  1.454
 J1A  N6   C14   single    1.451  0.020  1.451
 J1A  N6   C16   single    1.454  0.020  1.454
 J1A  C8   H8    single    0.930  0.020  1.080
 J1A  C25  N8    single    1.351  0.020  1.351
 J1A  N8   C19   double    1.305  0.020  1.305
 J1A  C19  N9    single    1.331  0.020  1.331
 J1A  N9   HN9   single    0.860  0.020  1.020
 J1A  N9   HN9A  single    0.860  0.020  1.020
 J1A  C10  H10   single    0.970  0.020  1.090
 J1A  C10  H10A  single    0.970  0.020  1.090
 J1A  C20  N10   single    1.378  0.020  1.378
 J1A  N10  C19   single    1.369  0.020  1.369
 J1A  N10  HN10  single    0.860  0.020  1.020
 J1A  C12  C11   single    1.523  0.020  1.523
 J1A  C11  C15   single    1.525  0.020  1.525
 J1A  C11  H11   single    0.970  0.020  1.090
 J1A  C21  N11   aromatic  1.318  0.020  1.318
 J1A  N11  C26   aromatic  1.326  0.020  1.326
 J1A  C12  C13   single    1.532  0.020  1.532
 J1A  C12  H12   single    0.970  0.020  1.090
 J1A  C12  H12A  single    0.970  0.020  1.090
 J1A  C22  N12   aromatic  1.313  0.020  1.313
 J1A  N12  C25   aromatic  1.341  0.020  1.341
 J1A  C13  H13   single    0.970  0.020  1.090
 J1A  C13  H13A  single    0.970  0.020  1.090
 J1A  C15  C14   single    1.530  0.020  1.530
 J1A  C14  H14   single    0.970  0.020  1.090
 J1A  C14  H14A  single    0.970  0.020  1.090
 J1A  C15  H15   single    0.970  0.020  1.090
 J1A  C15  H15A  single    0.970  0.020  1.090
 J1A  C16  C27   single    1.523  0.020  1.523
 J1A  C16  H16   single    0.970  0.020  1.090
 J1A  C16  H16A  single    0.970  0.020  1.090
 J1A  N28  C18   single    1.451  0.020  1.451
 J1A  C18  C21   single    1.500  0.020  1.500
 J1A  C18  H18   single    0.970  0.020  1.090
 J1A  C18  H18A  single    0.970  0.020  1.090
 J1A  C26  C20   single    1.464  0.020  1.464
 J1A  C21  C22   aromatic  1.404  0.020  1.404
 J1A  C22  H22   single    0.930  0.020  1.080
 J1A  C26  C25   aromatic  1.407  0.020  1.407
 J1A  N28  C27   single    1.451  0.020  1.451
 J1A  C27  H27   single    0.970  0.020  1.090
 J1A  C27  H27A  single    0.970  0.020  1.090
 J1A  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
 J1A  H1    C1   C10  109.19  3.000
 J1A  H1    C1   C2   111.44  3.000
 J1A  C10   C1   C2   111.98  3.000
 J1A  H1    C1   O1   107.60  3.000
 J1A  C10   C1   O1   111.41  3.000
 J1A  C2    C1   O1   105.09  3.000
 J1A  C9    N1   C5   106.34  3.000
 J1A  C5    N1   C4   127.51  3.000
 J1A  C9    N1   C4   126.10  3.000
 J1A  C4    O1   C1   110.93  3.000
 J1A  C11   S1   C10  100.51  3.000
 J1A  H2    C2   C3   112.17  3.000
 J1A  H2    C2   O2   111.93  3.000
 J1A  C3    C2   O2   110.82  3.000
 J1A  H2    C2   C1   111.83  3.000
 J1A  C3    C2   C1   100.72  3.000
 J1A  O2    C2   C1   108.82  3.000
 J1A  C6    N2   C5   104.44  3.000
 J1A  HO2   O2   C2   107.92  3.000
 J1A  H3    C3   C4   109.58  3.000
 J1A  H3    C3   O3   111.39  3.000
 J1A  C4    C3   O3   109.78  3.000
 J1A  H3    C3   C2   109.41  3.000
 J1A  C4    C3   C2   101.44  3.000
 J1A  O3    C3   C2   114.74  3.000
 J1A  HO3   O3   C3   108.80  3.000
 J1A  H4    C4   C3   110.14  3.000
 J1A  H4    C4   O1   111.28  3.000
 J1A  C3    C4   O1   106.43  3.000
 J1A  H4    C4   N1   106.35  3.000
 J1A  C3    C4   N1   113.50  3.000
 J1A  O1    C4   N1   109.22  3.000
 J1A  C8    N4   C7   119.11  3.000
 J1A  H5    C5   N2   124.97  3.000
 J1A  H5    C5   N1   121.73  3.000
 J1A  N2    C5   N1   113.26  3.000
 J1A  C9    N5   C8   111.67  3.000
 J1A  C9    C6   C7   116.31  3.000
 J1A  C7    C6   N2   132.84  3.000
 J1A  C9    C6   N2   110.85  3.000
 J1A  C16   N6   C14  114.14  3.000
 J1A  C16   N6   C13  113.69  3.000
 J1A  C14   N6   C13  110.42  3.000
 J1A  C6    C7   N4   117.94  3.000
 J1A  C6    C7   N3   122.70  3.000
 J1A  N4    C7   N3   119.36  3.000
 J1A  H8    C8   N5   116.13  3.000
 J1A  H8    C8   N4   115.35  3.000
 J1A  N5    C8   N4   128.51  3.000
 J1A  C25   N8   C19  117.29  3.000
 J1A  C6    C9   N5   126.45  3.000
 J1A  C6    C9   N1   105.11  3.000
 J1A  N5    C9   N1   128.44  3.000
 J1A  H10A  C10  H10  107.52  3.000
 J1A  H10A  C10  S1   110.19  3.000
 J1A  H10   C10  S1   109.19  3.000
 J1A  H10A  C10  C1   111.54  3.000
 J1A  H10   C10  C1   108.43  3.000
 J1A  S1    C10  C1   109.89  3.000
 J1A  HN10  N10  C20  116.53  3.000
 J1A  HN10  N10  C19  119.02  3.000
 J1A  C20   N10  C19  124.45  3.000
 J1A  H11   C11  C15  108.49  3.000
 J1A  H11   C11  C12  109.47  3.000
 J1A  C15   C11  C12  110.48  3.000
 J1A  H11   C11  S1   107.36  3.000
 J1A  C15   C11  S1   108.33  3.000
 J1A  C12   C11  S1   112.59  3.000
 J1A  C26   N11  C21  117.73  3.000
 J1A  H12A  C12  H12  106.95  3.000
 J1A  H12A  C12  C13  110.57  3.000
 J1A  H12   C12  C13  108.85  3.000
 J1A  H12A  C12  C11  109.20  3.000
 J1A  H12   C12  C11  110.79  3.000
 J1A  C13   C12  C11  110.43  3.000
 J1A  C25   N12  C22  117.26  3.000
 J1A  H13A  C13  H13  106.28  3.000
 J1A  H13A  C13  C12  109.00  3.000
 J1A  H13   C13  C12  109.70  3.000
 J1A  H13A  C13  N6   108.15  3.000
 J1A  H13   C13  N6   109.57  3.000
 J1A  C12   C13  N6   113.85  3.000
 J1A  H14A  C14  H14  106.70  3.000
 J1A  H14A  C14  C15  110.06  3.000
 J1A  H14   C14  C15  108.71  3.000
 J1A  H14A  C14  N6   109.07  3.000
 J1A  H14   C14  N6   108.07  3.000
 J1A  C15   C14  N6   113.96  3.000
 J1A  H15A  C15  H15  107.08  3.000
 J1A  H15A  C15  C14  109.76  3.000
 J1A  H15   C15  C14  110.03  3.000
 J1A  H15A  C15  C11  110.42  3.000
 J1A  H15   C15  C11  110.05  3.000
 J1A  C14   C15  C11  109.47  3.000
 J1A  H18A  C18  H18  106.58  3.000
 J1A  H18A  C18  N28  113.23  3.000
 J1A  H18   C18  N28  108.32  3.000
 J1A  H18A  C18  C21  109.21  3.000
 J1A  H18   C18  C21  108.97  3.000
 J1A  N28   C18  C21  110.40  3.000
 J1A  N10   C19  N9   116.52  3.000
 J1A  N10   C19  N8   123.24  3.000
 J1A  N9    C19  N8   120.24  3.000
 J1A  C26   C20  N10  112.66  3.000
 J1A  C26   C20  O4   125.61  3.000
 J1A  N10   C20  O4   121.73  3.000
 J1A  C22   C21  C18  121.51  3.000
 J1A  C22   C21  N11  119.63  3.000
 J1A  C18   C21  N11  118.85  3.000
 J1A  H22   C22  C21  119.66  3.000
 J1A  H22   C22  N12  116.93  3.000
 J1A  C21   C22  N12  123.41  3.000
 J1A  C26   C25  N12  119.19  3.000
 J1A  C26   C25  N8   123.46  3.000
 J1A  N12   C25  N8   117.35  3.000
 J1A  C25   C26  C20  118.90  3.000
 J1A  C25   C26  N11  122.79  3.000
 J1A  C20   C26  N11  118.32  3.000
 J1A  H27A  C27  H27  106.48  3.000
 J1A  H27A  C27  N28  107.91  3.000
 J1A  H27   C27  N28  113.24  3.000
 J1A  H27A  C27  C16  109.89  3.000
 J1A  H27   C27  C16  108.90  3.000
 J1A  N28   C27  C16  110.32  3.000
 J1A  HN28  N28  C27  108.92  3.000
 J1A  HN28  N28  C18  108.63  3.000
 J1A  C27   N28  C18  112.73  3.000
 J1A  HN3A  N3   HN3  118.20  3.000
 J1A  HN3A  N3   C7   121.04  3.000
 J1A  HN3   N3   C7   120.21  3.000
 J1A  H16A  C16  H16  106.11  3.000
 J1A  H16A  C16  C27  108.55  3.000
 J1A  H16   C16  C27  108.80  3.000
 J1A  H16A  C16  N6   108.31  3.000
 J1A  H16   C16  N6   113.35  3.000
 J1A  C27   C16  N6   111.50  3.000
 J1A  HN9A  N9   HN9  118.10  3.000
 J1A  HN9A  N9   C19  122.77  3.000
 J1A  HN9   N9   C19  119.12  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
 J1A  CONST_01  C8    N5   C9   N1   180.00   0.0  0
 J1A  CONST_02  N2    C6   C9   N1     0.00   0.0  0
 J1A  CONST_03  C7    C6   C9   N1   180.00   0.0  0
 J1A  CONST_04  C6    N2   C5   N1     0.00   0.0  0
 J1A  CONST_05  C9    N1   C5   N2     0.00   0.0  0
 J1A  CONST_06  N5    C9   C6   N2   180.00   0.0  0
 J1A  CONST_07  N4    C7   C6   N2   180.00   0.0  0
 J1A  CONST_08  C9    N5   C8   N4     0.00   0.0  0
 J1A  CONST_09  C9    C6   C7   N4     0.00   0.0  0
 J1A  CONST_10  N5    C9   N1   C5   180.00   0.0  0
 J1A  CONST_11  C6    C9   N1   C5     0.00   0.0  0
 J1A  CONST_12  C9    C6   N2   C5     0.00   0.0  0
 J1A  CONST_13  C7    C6   N2   C5   180.00   0.0  0
 J1A  CONST_14  C7    C6   C9   N5     0.00   0.0  0
 J1A  CONST_15  C7    N4   C8   N5     0.00   0.0  0
 J1A  CONST_16  C8    N5   C9   C6     0.00   0.0  0
 J1A  CONST_17  C8    N4   C7   C6     0.00   0.0  0
 J1A  CONST_18  N12   C22  C21  N11    0.00   0.0  0
 J1A  CONST_19  N12   C25  C26  N11    0.00   0.0  0
 J1A  CONST_20  C25   C26  N11  C21    0.00   0.0  0
 J1A  CONST_21  C25   N12  C22  C21    0.00   0.0  0
 J1A  CONST_22  C26   C25  N12  C22    0.00   0.0  0
 J1A  CONST_23  C26   N11  C21  C22    0.00   0.0  0
 J1A  CONST_24  C4    N1   C5   N2   180.00   0.0  0
 J1A  CONST_25  N5    C9   N1   C4     0.00   0.0  0
 J1A  CONST_26  C6    C9   N1   C4   180.00   0.0  0
 J1A  CONST_27  C20   N10  C19  N8     0.00   0.0  0
 J1A  CONST_28  C25   N8   C19  N10    0.00   0.0  0
 J1A  CONST_29  C26   C20  N10  C19    0.00   0.0  0
 J1A  CONST_30  N3    C7   C6   N2     0.00   0.0  0
 J1A  CONST_31  C8    N4   C7   N3   180.00   0.0  0
 J1A  CONST_32  C9    C6   C7   N3   180.00   0.0  0
 J1A  CONST_33  C18   C21  C22  N12  180.00   0.0  0
 J1A  CONST_34  C26   N11  C21  C18  180.00   0.0  0
 J1A  CONST_35  C19   N10  C20  O4   180.00   0.0  0
 J1A  CONST_36  C25   N8   C19  N9   180.00   0.0  0
 J1A  CONST_37  C20   N10  C19  N9   180.00   0.0  0
 J1A  CONST_38  H5    C5   N1   C4     0.00   0.0  0
 J1A  CONST_39  H8    C8   N4   C7   180.00   0.0  0
 J1A  CONST_40  H22   C22  C21  N11  180.00   0.0  0
 J1A  CONST_41  HN10  N10  C19  N8   180.00   0.0  0
 J1A  CONST_42  HN3   N3   C7   N4     0.00   0.0  0
 J1A  CONST_43  HN3A  N3   C7   N4   180.00   0.0  0
 J1A  CONST_44  HN9   N9   C19  N8     0.00   0.0  0
 J1A  CONST_45  HN9A  N9   C19  N8   180.00   0.0  0
 J1A  Var_01    C11   C12  C13  N6   -54.32  30.0  1
 J1A  Var_02    C11   C15  C14  N6    56.52  30.0  1
 J1A  Var_03    C14   N6   C13  C12   54.94  30.0  1
 J1A  Var_04    C15   C14  N6   C13  -56.37  30.0  1
 J1A  Var_05    N28   C18  C21  N11  -69.81  30.0  1
 J1A  Var_06    C27   C16  N6   C13  -82.96  30.0  3
 J1A  Var_07    N28   C27  C16  N6   177.44  30.0  3
 J1A  Var_08    C27   N28  C18  C21  177.45  30.0  2
 J1A  Var_09    H10   C10  S1   C11   50.91  30.0  2
 J1A  Var_10    C18   N28  C27  C16  179.90  30.0  2

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
 J1A  chir_01  C1   C2  C10  O1   negativ
 J1A  chir_02  C2   O2  C3   C1   negativ
 J1A  chir_03  C3   O3  C4   C2   negativ
 J1A  chir_04  C4   O1  N1   C3   negativ
 J1A  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
 J1A  plan-1  C7    0.020
 J1A  plan-1  HN3   0.020
 J1A  plan-1  HN3A  0.020
 J1A  plan-1  N3    0.020
 J1A  plan-2  N1    0.020
 J1A  plan-2  N2    0.020
 J1A  plan-2  C4    0.020
 J1A  plan-2  N4    0.020
 J1A  plan-2  C5    0.020
 J1A  plan-2  N5    0.020
 J1A  plan-2  C6    0.020
 J1A  plan-2  C7    0.020
 J1A  plan-2  C8    0.020
 J1A  plan-2  C9    0.020
 J1A  plan-2  H5    0.020
 J1A  plan-2  H8    0.020
 J1A  plan-2  N3    0.020
 J1A  plan-3  N8    0.020
 J1A  plan-3  N10   0.020
 J1A  plan-3  N11   0.020
 J1A  plan-3  N12   0.020
 J1A  plan-3  C18   0.020
 J1A  plan-3  C19   0.020
 J1A  plan-3  C20   0.020
 J1A  plan-3  C21   0.020
 J1A  plan-3  C22   0.020
 J1A  plan-3  C25   0.020
 J1A  plan-3  C26   0.020
 J1A  plan-3  HN9   0.020
 J1A  plan-3  HN9A  0.020
 J1A  plan-3  H22   0.020
 J1A  plan-3  HN10  0.020
 J1A  plan-3  O4    0.020
 J1A  plan-3  N9    0.020

