# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 18:21:15 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)NC2=C(N=C1C(=O)NCCN3CCC(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
 J1C  J1C  5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine  ligand  80  44  .  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_J1C
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
 J1C  C1    C  CH1   0  -0.007   -4.3312   1.1480   2.0877
 J1C  N1    N  NR5   0  -0.541   -6.7368   0.5049  -0.2635
 J1C  O1    O  O2    0  -0.491   -5.0209   1.5427   0.8980
 J1C  S1    S  S2    0   0.004   -2.4694   0.1087   0.3598
 J1C  C2    C  CH1   0  -0.010   -5.4258   0.8835   3.1133
 J1C  N2    N  N     0  -0.452   -6.6061  -0.8656  -2.0178
 J1C  O2    O  OH1   0  -0.668   -5.8185   2.1013   3.6875
 J1C  C3    C  CH1   0  -0.055   -6.5311   0.3226   2.2127
 J1C  O3    O  OH1   0  -0.651   -7.8241   0.4576   2.7209
 J1C  C4    C  CH1   0   0.225   -6.3695   1.1874   0.9583
 J1C  N4    N  N     0  -0.474  -10.0666   0.3195  -2.4574
 J1C  C5    C  CR15  0   0.106   -5.9776  -0.3722  -0.9910
 J1C  N5    N  N     0  -0.452   -9.0144   1.2962  -0.5483
 J1C  C6    C  CR56  0  -0.009   -7.8488  -0.2902  -1.9673
 J1C  N6    N  NT    0  -0.408    1.0691  -2.8601   0.1502
 J1C  C7    C  CR6   0   0.455   -8.9892  -0.4027  -2.7832
 J1C  C8    C  CR16  0   0.041  -10.0170   1.1109  -1.3884
 J1C  N8    N  N     0  -0.526    9.3930   2.1308  -0.7776
 J1C  C9    C  CR56  0   0.488   -7.9507   0.5691  -0.8839
 J1C  C10   C  CH2   0  -0.584   -3.4724  -0.0863   1.8579
 J1C  N10   N  NR16  0  -0.719    7.7098   3.5616   0.0107
 J1C  C11   C  CH1   0  -0.378   -1.4663  -1.4101   0.4451
 J1C  N11   N  N     0  -0.386    6.4402   0.1715   0.0852
 J1C  C12   C  CH2   0  -0.426   -0.8478  -1.6603  -0.9255
 J1C  N12   N  NR16  0  -0.652    8.9771  -0.1193  -0.8357
 J1C  C13   C  CH2   0  -0.326    0.0380  -2.9069  -0.8686
 J1C  C14   C  CH2   0  -0.329    0.4901  -2.6042   1.4593
 J1C  C15   C  CH2   0  -0.420   -0.3824  -1.3467   1.5117
 J1C  C18   C  C     0   0.525    5.8557  -2.1162   0.0503
 J1C  C19   C  CR6   0   0.713    8.9435   3.3355  -0.5001
 J1C  C20   C  CR6   0   0.497    6.7702   2.5560   0.2651
 J1C  C21   C  CR6   0   0.089    6.8626  -1.0149  -0.1217
 J1C  C22   C  CR6   0   0.038    8.3225  -1.3592  -0.4057
 J1C  C23   C  CH3   0  -0.652    8.5023  -2.3608  -1.5480
 J1C  C24   C  CH3   0  -0.630    8.9863  -1.8708   0.8775
 J1C  C25   C  CR66  0   0.534    8.5619   1.1084  -0.5288
 J1C  C26   C  CR66  0  -0.110    7.2654   1.2533  -0.0198
 J1C  C27   C  CH2   0  -0.255    3.4759  -2.5670   0.4514
 J1C  N28   N  NH1   0  -0.647    4.5917  -1.6921   0.1848
 J1C  H1    H  HCH1  0   0.274   -3.6904   1.9800   2.3900
 J1C  H2    H  HCH1  0   0.253   -5.1056   0.1570   3.8720
 J1C  HO2   H  HOH1  0   0.450   -6.7187   1.9964   4.0184
 J1C  H3    H  HCH1  0   0.252   -6.3048  -0.7220   1.9665
 J1C  HN3   H  HNH2  0   0.403   -9.8898  -1.3020  -4.3695
 J1C  HN3A  H  HNH2  0   0.409   -8.2655  -1.8010  -4.0821
 J1C  HO3   H  HOH1  0   0.470   -8.0085  -0.2861   3.3037
 J1C  H4    H  HCH1  0   0.265   -7.0152   2.0700   1.0203
 J1C  H5    H  HCR5  0   0.292   -4.9481  -0.5815  -0.7337
 J1C  H8    H  HCR6  0   0.251  -10.9216   1.6737  -1.1838
 J1C  HN9   H  HNH2  0   0.419   10.6280   4.2483  -1.1400
 J1C  HN9A  H  HNH2  0   0.420    9.4138   5.3331  -0.5777
 J1C  H10   H  HCH2  0   0.288   -2.8239  -0.2107   2.7271
 J1C  H10A  H  HCH2  0   0.266   -4.0792  -0.9915   1.7687
 J1C  H11   H  HCH1  0   0.264   -2.1544  -2.2339   0.6677
 J1C  H12   H  HCH2  0   0.246   -1.6298  -1.8017  -1.6751
 J1C  H12A  H  HCH2  0   0.233   -0.2601  -0.7912  -1.2393
 J1C  HN12  H  HNR6  0   0.395    9.9140  -0.2045  -1.2029
 J1C  H13   H  HCH2  0   0.246    0.5034  -3.0796  -1.8410
 J1C  H13A  H  HCH2  0   0.231   -0.5987  -3.7761  -0.6686
 J1C  H14   H  HCH2  0   0.233   -0.1118  -3.4735   1.7458
 J1C  H14A  H  HCH2  0   0.245    1.2869  -2.5300   2.2022
 J1C  H15   H  HCH2  0   0.228    0.2307  -0.4549   1.3519
 J1C  H15A  H  HCH2  0   0.244   -0.8182  -1.2563   2.5093
 J1C  H23   H  HCH3  0   0.233    9.5604  -2.4196  -1.8127
 J1C  H23A  H  HCH3  0   0.254    8.1734  -3.3554  -1.2664
 J1C  H23B  H  HCH3  0   0.238    7.9528  -2.0454  -2.4355
 J1C  H24   H  HCH3  0   0.236    8.9122  -1.1312   1.6759
 J1C  H24A  H  HCH3  0   0.244    8.5146  -2.7925   1.2127
 J1C  H24B  H  HCH3  0   0.236   10.0444  -2.0752   0.7006
 J1C  H27   H  HCH2  0   0.231    3.3434  -2.7009   1.5308
 J1C  H27A  H  HCH2  0   0.241    3.6835  -3.5498   0.0308
 J1C  HN28  H  HNH1  0   0.398    4.4564  -0.6926   0.2417
 J1C  N3    N  NH2   0  -0.817   -9.0282  -1.1840  -3.8649
 J1C  C16   C  CH2   0  -0.311    2.2006  -2.0119  -0.1730
 J1C  HN10  H  HNR6  0   0.421    7.4144   4.5108   0.1965
 J1C  O4    O  O     0  -0.489    6.1781  -3.2991   0.0765
 J1C  O5    O  O     0  -0.486    5.6634   2.8597   0.6867
 J1C  N9    N  NH2   0  -0.820    9.7285   4.3878  -0.7128
 J1C  H16   H  HCH2  0   0.244    2.3283  -1.9938  -1.2575
 J1C  H16A  H  HCH2  0   0.212    2.0651  -0.9639   0.1367

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
 J1C  C1   O1    single    1.431  0.020  1.431
 J1C  C1   C2    single    1.523  0.020  1.523
 J1C  C1   C10   single    1.521  0.020  1.521
 J1C  N1   C4    single    1.447  0.020  1.447
 J1C  N1   C5    aromatic  1.369  0.020  1.369
 J1C  N1   C9    aromatic  1.365  0.020  1.365
 J1C  O1   C4    single    1.396  0.020  1.396
 J1C  S1   C10   single    1.813  0.020  1.813
 J1C  S1   C11   single    1.822  0.020  1.822
 J1C  C2   O2    single    1.403  0.020  1.403
 J1C  C2   C3    single    1.532  0.020  1.532
 J1C  N2   C5    aromatic  1.301  0.020  1.301
 J1C  N2   C6    aromatic  1.370  0.020  1.370
 J1C  C3   O3    single    1.396  0.020  1.396
 J1C  C3   C4    single    1.532  0.020  1.532
 J1C  N3   C7    single    1.335  0.020  1.335
 J1C  N4   C7    aromatic  1.337  0.020  1.337
 J1C  N4   C8    aromatic  1.331  0.020  1.331
 J1C  O4   C18   double    1.226  0.020  1.226
 J1C  N5   C8    aromatic  1.321  0.020  1.321
 J1C  N5   C9    aromatic  1.331  0.020  1.331
 J1C  O5   C20   double    1.223  0.020  1.223
 J1C  C6   C7    aromatic  1.407  0.020  1.407
 J1C  C6   C9    aromatic  1.387  0.020  1.387
 J1C  N6   C13   single    1.450  0.020  1.450
 J1C  N6   C14   single    1.454  0.020  1.454
 J1C  N6   C16   single    1.451  0.020  1.451
 J1C  N8   C19   double    1.315  0.020  1.315
 J1C  N8   C25   single    1.341  0.020  1.341
 J1C  N9   C19   single    1.330  0.020  1.330
 J1C  N10  C19   single    1.354  0.020  1.354
 J1C  N10  C20   single    1.400  0.020  1.400
 J1C  C11  C12   single    1.524  0.020  1.524
 J1C  C11  C15   single    1.522  0.020  1.522
 J1C  N11  C21   double    1.276  0.020  1.276
 J1C  N11  C26   single    1.365  0.020  1.365
 J1C  C12  C13   single    1.530  0.020  1.530
 J1C  N12  C22   single    1.467  0.020  1.467
 J1C  N12  C25   single    1.332  0.020  1.332
 J1C  C14  C15   single    1.531  0.020  1.531
 J1C  C16  C27   single    1.525  0.020  1.525
 J1C  C18  C21   single    1.502  0.020  1.502
 J1C  C18  N28   single    1.340  0.020  1.340
 J1C  C20  C26   single    1.422  0.020  1.422
 J1C  C21  C22   single    1.527  0.020  1.527
 J1C  C22  C23   single    1.530  0.020  1.530
 J1C  C22  C24   single    1.533  0.020  1.533
 J1C  C25  C26   double    1.400  0.020  1.400
 J1C  C27  N28   single    1.443  0.020  1.443
 J1C  C1   H1    single    0.970  0.020  1.090
 J1C  C2   H2    single    0.970  0.020  1.090
 J1C  O2   HO2   single    0.850  0.020  0.980
 J1C  C3   H3    single    0.970  0.020  1.090
 J1C  N3   HN3   single    0.860  0.020  1.020
 J1C  N3   HN3A  single    0.860  0.020  1.020
 J1C  O3   HO3   single    0.850  0.020  0.980
 J1C  C4   H4    single    0.970  0.020  1.090
 J1C  C5   H5    single    0.930  0.020  1.080
 J1C  C8   H8    single    0.930  0.020  1.080
 J1C  N9   HN9   single    0.860  0.020  1.020
 J1C  N9   HN9A  single    0.860  0.020  1.020
 J1C  C10  H10   single    0.970  0.020  1.090
 J1C  C10  H10A  single    0.970  0.020  1.090
 J1C  N10  HN10  single    0.860  0.020  1.020
 J1C  C11  H11   single    0.970  0.020  1.090
 J1C  C12  H12   single    0.970  0.020  1.090
 J1C  C12  H12A  single    0.970  0.020  1.090
 J1C  N12  HN12  single    0.860  0.020  1.020
 J1C  C13  H13   single    0.970  0.020  1.090
 J1C  C13  H13A  single    0.970  0.020  1.090
 J1C  C14  H14   single    0.970  0.020  1.090
 J1C  C14  H14A  single    0.970  0.020  1.090
 J1C  C15  H15   single    0.970  0.020  1.090
 J1C  C15  H15A  single    0.970  0.020  1.090
 J1C  C16  H16   single    0.970  0.020  1.090
 J1C  C16  H16A  single    0.970  0.020  1.090
 J1C  C23  H23   single    0.970  0.020  1.090
 J1C  C23  H23A  single    0.970  0.020  1.090
 J1C  C23  H23B  single    0.970  0.020  1.090
 J1C  C24  H24   single    0.970  0.020  1.090
 J1C  C24  H24A  single    0.970  0.020  1.090
 J1C  C24  H24B  single    0.970  0.020  1.090
 J1C  C27  H27   single    0.970  0.020  1.090
 J1C  C27  H27A  single    0.970  0.020  1.090
 J1C  N28  HN28  single    0.860  0.020  1.020

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
 J1C  H1    C1   C10   109.18  3.000
 J1C  H1    C1   C2    111.56  3.000
 J1C  C10   C1   C2    111.50  3.000
 J1C  H1    C1   O1    107.62  3.000
 J1C  C10   C1   O1    111.74  3.000
 J1C  C2    C1   O1    105.16  3.000
 J1C  C9    N1   C5    106.37  3.000
 J1C  C9    N1   C4    125.98  3.000
 J1C  C5    N1   C4    127.59  3.000
 J1C  C4    O1   C1    111.07  3.000
 J1C  C11   S1   C10   100.15  3.000
 J1C  H2    C2   C3    111.98  3.000
 J1C  H2    C2   O2    111.91  3.000
 J1C  C3    C2   O2    110.89  3.000
 J1C  H2    C2   C1    111.75  3.000
 J1C  C3    C2   C1    100.73  3.000
 J1C  O2    C2   C1    109.03  3.000
 J1C  C6    N2   C5    104.46  3.000
 J1C  HO2   O2   C2    107.90  3.000
 J1C  H3    C3   C4    109.39  3.000
 J1C  H3    C3   O3    111.41  3.000
 J1C  C4    C3   O3    109.95  3.000
 J1C  H3    C3   C2    109.37  3.000
 J1C  C4    C3   C2    101.45  3.000
 J1C  O3    C3   C2    114.76  3.000
 J1C  HO3   O3   C3    108.86  3.000
 J1C  H4    C4   C3    110.26  3.000
 J1C  H4    C4   O1    111.52  3.000
 J1C  C3    C4   O1    106.32  3.000
 J1C  H4    C4   N1    106.16  3.000
 J1C  C3    C4   N1    113.47  3.000
 J1C  O1    C4   N1    109.19  3.000
 J1C  C8    N4   C7    119.13  3.000
 J1C  H5    C5   N2    125.03  3.000
 J1C  H5    C5   N1    121.69  3.000
 J1C  N2    C5   N1    113.23  3.000
 J1C  C9    N5   C8    111.69  3.000
 J1C  C9    C6   C7    116.31  3.000
 J1C  C9    C6   N2    110.84  3.000
 J1C  C7    C6   N2    132.86  3.000
 J1C  C16   N6   C14   114.10  3.000
 J1C  C16   N6   C13   114.63  3.000
 J1C  C14   N6   C13   110.80  3.000
 J1C  C6    C7   N4    117.95  3.000
 J1C  C6    C7   N3    122.71  3.000
 J1C  N4    C7   N3    119.33  3.000
 J1C  H8    C8   N5    116.11  3.000
 J1C  H8    C8   N4    115.40  3.000
 J1C  N5    C8   N4    128.49  3.000
 J1C  C25   N8   C19   116.57  3.000
 J1C  C6    C9   N5    126.45  3.000
 J1C  C6    C9   N1    105.11  3.000
 J1C  N5    C9   N1    128.44  3.000
 J1C  H10A  C10  H10   107.47  3.000
 J1C  H10A  C10  S1    109.18  3.000
 J1C  H10   C10  S1    109.96  3.000
 J1C  H10A  C10  C1    111.77  3.000
 J1C  H10   C10  C1    107.92  3.000
 J1C  S1    C10  C1    110.48  3.000
 J1C  HN10  N10  C20   116.42  3.000
 J1C  HN10  N10  C19   119.47  3.000
 J1C  C20   N10  C19   124.07  3.000
 J1C  H11   C11  C15   109.64  3.000
 J1C  H11   C11  C12   108.29  3.000
 J1C  C15   C11  C12   110.36  3.000
 J1C  H11   C11  S1    106.88  3.000
 J1C  C15   C11  S1    112.96  3.000
 J1C  C12   C11  S1    108.55  3.000
 J1C  C26   N11  C21   121.62  3.000
 J1C  H12A  C12  H12   106.88  3.000
 J1C  H12A  C12  C13   110.27  3.000
 J1C  H12   C12  C13   109.53  3.000
 J1C  H12A  C12  C11   110.19  3.000
 J1C  H12   C12  C11   110.35  3.000
 J1C  C13   C12  C11   109.58  3.000
 J1C  HN12  N12  C25   116.79  3.000
 J1C  HN12  N12  C22   116.71  3.000
 J1C  C25   N12  C22   124.93  3.000
 J1C  H13A  C13  H13   106.55  3.000
 J1C  H13A  C13  C12   108.46  3.000
 J1C  H13   C13  C12   110.03  3.000
 J1C  H13A  C13  N6    108.08  3.000
 J1C  H13   C13  N6    109.13  3.000
 J1C  C12   C13  N6    114.29  3.000
 J1C  H14A  C14  H14   106.08  3.000
 J1C  H14A  C14  C15   109.67  3.000
 J1C  H14   C14  C15   109.25  3.000
 J1C  H14A  C14  N6    109.51  3.000
 J1C  H14   C14  N6    108.33  3.000
 J1C  C15   C14  N6    113.71  3.000
 J1C  H15A  C15  H15   106.83  3.000
 J1C  H15A  C15  C14   109.05  3.000
 J1C  H15   C15  C14   110.19  3.000
 J1C  H15A  C15  C11   111.05  3.000
 J1C  H15   C15  C11   109.31  3.000
 J1C  C14   C15  C11   110.34  3.000
 J1C  N28   C18  C21   114.32  3.000
 J1C  N28   C18  O4    123.44  3.000
 J1C  C21   C18  O4    122.24  3.000
 J1C  N10   C19  N9    117.77  3.000
 J1C  N10   C19  N8    122.94  3.000
 J1C  N9    C19  N8    119.29  3.000
 J1C  C26   C20  N10   112.83  3.000
 J1C  C26   C20  O5    127.71  3.000
 J1C  N10   C20  O5    119.47  3.000
 J1C  C22   C21  C18   119.80  3.000
 J1C  C22   C21  N11   123.81  3.000
 J1C  C18   C21  N11   116.17  3.000
 J1C  C24   C22  C23   110.84  3.000
 J1C  C24   C22  C21   109.49  3.000
 J1C  C23   C22  C21   113.52  3.000
 J1C  C24   C22  N12   109.53  3.000
 J1C  C23   C22  N12   106.38  3.000
 J1C  C21   C22  N12   106.90  3.000
 J1C  H23B  C23  H23A  108.89  3.000
 J1C  H23B  C23  H23   107.85  3.000
 J1C  H23A  C23  H23   107.90  3.000
 J1C  H23B  C23  C22   111.04  3.000
 J1C  H23A  C23  C22   111.76  3.000
 J1C  H23   C23  C22   109.27  3.000
 J1C  H24B  C24  H24A  108.14  3.000
 J1C  H24B  C24  H24   108.13  3.000
 J1C  H24A  C24  H24   108.62  3.000
 J1C  H24B  C24  C22   110.27  3.000
 J1C  H24A  C24  C22   110.66  3.000
 J1C  H24   C24  C22   110.92  3.000
 J1C  C26   C25  N12   117.89  3.000
 J1C  C26   C25  N8    124.23  3.000
 J1C  N12   C25  N8    117.83  3.000
 J1C  C25   C26  C20   119.33  3.000
 J1C  C25   C26  N11   120.39  3.000
 J1C  C20   C26  N11   120.01  3.000
 J1C  H27A  C27  H27   107.05  3.000
 J1C  H27A  C27  N28   109.18  3.000
 J1C  H27   C27  N28   110.47  3.000
 J1C  H27A  C27  C16   109.26  3.000
 J1C  H27   C27  C16   110.29  3.000
 J1C  N28   C27  C16   110.52  3.000
 J1C  HN28  N28  C27   119.07  3.000
 J1C  HN28  N28  C18   116.43  3.000
 J1C  C27   N28  C18   123.79  3.000
 J1C  HN3A  N3   HN3   118.03  3.000
 J1C  HN3A  N3   C7    120.82  3.000
 J1C  HN3   N3   C7    120.03  3.000
 J1C  H16A  C16  H16   106.14  3.000
 J1C  H16A  C16  C27   109.53  3.000
 J1C  H16   C16  C27   108.35  3.000
 J1C  H16A  C16  N6    113.44  3.000
 J1C  H16   C16  N6    108.79  3.000
 J1C  C27   C16  N6    110.38  3.000
 J1C  HN9A  N9   HN9   117.87  3.000
 J1C  HN9A  N9   C19   122.53  3.000
 J1C  HN9   N9   C19   119.09  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
 J1C  CONST_01  C6    N2   C5   N1      0.00   0.0  0
 J1C  CONST_02  C8    N5   C9   N1    180.00   0.0  0
 J1C  CONST_03  N2    C6   C9   N1      0.00   0.0  0
 J1C  CONST_04  C7    C6   C9   N1    180.00   0.0  0
 J1C  CONST_05  C9    N1   C5   N2      0.00   0.0  0
 J1C  CONST_06  N4    C7   C6   N2    180.00   0.0  0
 J1C  CONST_07  N5    C9   C6   N2    180.00   0.0  0
 J1C  CONST_08  C9    C6   C7   N4      0.00   0.0  0
 J1C  CONST_09  C9    N5   C8   N4      0.00   0.0  0
 J1C  CONST_10  N5    C9   N1   C5    180.00   0.0  0
 J1C  CONST_11  C6    C9   N1   C5      0.00   0.0  0
 J1C  CONST_12  C7    C6   N2   C5    180.00   0.0  0
 J1C  CONST_13  C9    C6   N2   C5      0.00   0.0  0
 J1C  CONST_14  C7    N4   C8   N5      0.00   0.0  0
 J1C  CONST_15  C7    C6   C9   N5      0.00   0.0  0
 J1C  CONST_16  C8    N4   C7   C6      0.00   0.0  0
 J1C  CONST_17  C8    N5   C9   C6      0.00   0.0  0
 J1C  CONST_18  C4    N1   C5   N2    180.00   0.0  0
 J1C  CONST_19  N5    C9   N1   C4      0.00   0.0  0
 J1C  CONST_20  C6    C9   N1   C4    180.00   0.0  0
 J1C  CONST_21  C20   N10  C19  N8      0.00   0.0  0
 J1C  CONST_22  C22   N12  C25  N8    180.00   0.0  0
 J1C  CONST_23  C25   N8   C19  N10     0.00   0.0  0
 J1C  CONST_24  C19   N8   C25  N12   180.00   0.0  0
 J1C  CONST_25  C26   C25  N8   C19     0.00   0.0  0
 J1C  CONST_26  C26   C20  N10  C19     0.00   0.0  0
 J1C  CONST_27  C26   C25  N12  C22     0.00   0.0  0
 J1C  CONST_28  N3    C7   C6   N2      0.00   0.0  0
 J1C  CONST_29  C8    N4   C7   N3    180.00   0.0  0
 J1C  CONST_30  C9    C6   C7   N3    180.00   0.0  0
 J1C  CONST_31  C19   N10  C20  O5    180.00   0.0  0
 J1C  CONST_32  C25   N8   C19  N9    180.00   0.0  0
 J1C  CONST_33  C20   N10  C19  N9    180.00   0.0  0
 J1C  CONST_34  H5    C5   N1   C4      0.00   0.0  0
 J1C  CONST_35  H8    C8   N4   C7    180.00   0.0  0
 J1C  CONST_36  HN10  N10  C19  N8    180.00   0.0  0
 J1C  CONST_37  HN12  N12  C25  N8      0.00   0.0  0
 J1C  CONST_38  HN3   N3   C7   N4      0.00   0.0  0
 J1C  CONST_39  HN3A  N3   C7   N4    180.00   0.0  0
 J1C  CONST_40  HN9   N9   C19  N8      0.00   0.0  0
 J1C  CONST_41  HN9A  N9   C19  N8    180.00   0.0  0
 J1C  CONST_42  C27   N28  C18  C21   180.00   0.0  0
 J1C  CONST_43  HN28  N28  C18  C21     0.00   0.0  0
 J1C  CONST_44  C27   N28  C18  O4      0.00   0.0  0
 J1C  Var_01    C11   C12  C13  N6    -55.50  30.0  1
 J1C  Var_02    C11   C15  C14  N6     54.84  30.0  1
 J1C  Var_03    N12   C22  C21  N11   -18.85  30.0  1
 J1C  Var_04    C14   N6   C13  C12    55.19  30.0  1
 J1C  Var_05    C15   C14  N6   C13   -54.48  30.0  1
 J1C  Var_06    C25   C26  N11  C21     8.37  30.0  1
 J1C  Var_07    C25   N12  C22  C21    24.22  30.0  1
 J1C  Var_08    N11   C21  C18  O4   -168.91  30.0  2
 J1C  Var_09    C27   C16  N6   C13  -148.37  30.0  3
 J1C  Var_10    H23   C23  C22  N12    52.52  30.0  3
 J1C  Var_11    H24   C24  C22  N12    59.43  30.0  3
 J1C  Var_12    N28   C27  C16  N6   -177.30  30.0  3
 J1C  Var_13    H10   C10  S1   C11    55.84  30.0  3
 J1C  Var_14    C18   N28  C27  C16  -149.15  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
 J1C  chir_01  C1   O1  C2   C10  negativ
 J1C  chir_02  C2   O2  C1   C3   positiv
 J1C  chir_03  C3   O3  C2   C4   positiv
 J1C  chir_04  C4   O1  N1   C3   negativ
 J1C  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
 J1C  plan-1  N1    0.020
 J1C  plan-1  N2    0.020
 J1C  plan-1  C4    0.020
 J1C  plan-1  N4    0.020
 J1C  plan-1  C5    0.020
 J1C  plan-1  N5    0.020
 J1C  plan-1  C6    0.020
 J1C  plan-1  C7    0.020
 J1C  plan-1  C8    0.020
 J1C  plan-1  C9    0.020
 J1C  plan-1  H5    0.020
 J1C  plan-1  H8    0.020
 J1C  plan-1  N3    0.020
 J1C  plan-2  C7    0.020
 J1C  plan-2  HN3   0.020
 J1C  plan-2  HN3A  0.020
 J1C  plan-2  N3    0.020
 J1C  plan-3  C18   0.020
 J1C  plan-3  C21   0.020
 J1C  plan-3  C27   0.020
 J1C  plan-3  N28   0.020
 J1C  plan-3  HN28  0.020
 J1C  plan-3  O4    0.020
 J1C  plan-4  N8    0.020
 J1C  plan-4  N10   0.020
 J1C  plan-4  N11   0.020
 J1C  plan-4  N12   0.020
 J1C  plan-4  C19   0.020
 J1C  plan-4  C20   0.020
 J1C  plan-4  C22   0.020
 J1C  plan-4  C25   0.020
 J1C  plan-4  C26   0.020
 J1C  plan-4  HN9   0.020
 J1C  plan-4  HN9A  0.020
 J1C  plan-4  HN12  0.020
 J1C  plan-4  HN10  0.020
 J1C  plan-4  O5    0.020
 J1C  plan-4  N9    0.020

