# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 15:24:59 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: 5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)NC2=C(N=C1C(=O)NCC(=O)NCC[S](=O)(=O)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)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
 J1D  J1D  5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine  ligand  74  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_J1D
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
 J1D  C1   C  CH1   0  -0.004   -3.9718   0.5572  -1.7216
 J1D  O1   O  O2    0  -0.489   -4.9767  -0.3446  -1.2652
 J1D  C2   C  CH1   0  -0.018   -4.7153   1.7547  -2.3059
 J1D  O2   O  OH1   0  -0.664   -5.0321   1.4661  -3.6401
 J1D  C3   C  CH1   0  -0.054   -5.9732   1.7630  -1.4329
 J1D  O3   O  OH1   0  -0.650   -7.0814   2.3876  -2.0032
 J1D  C4   C  CH1   0   0.218   -6.2405   0.2642  -1.2929
 J1D  N1   N  NR5   0  -0.543   -6.9758  -0.0944  -0.1102
 J1D  C5   C  CR15  0   0.117   -6.5747   0.0261   1.1945
 J1D  N2   N  N     0  -0.451   -7.4683  -0.3779   2.0461
 J1D  C6   C  CR56  0  -0.011   -8.5221  -0.7879   1.2693
 J1D  C7   C  CR6   0   0.460   -9.7845  -1.3285   1.5759
 J1D  N3   N  NH2   0  -0.817  -10.1957  -1.5361   2.8270
 J1D  N4   N  N     0  -0.474  -10.5964  -1.6390   0.5586
 J1D  C8   C  CR16  0   0.046  -10.1833  -1.4277  -0.6879
 J1D  N5   N  N     0  -0.457   -9.0306  -0.9271  -1.0980
 J1D  C9   C  CR56  0   0.492   -8.2350  -0.6240  -0.0759
 J1D  C10  C  CH2   0  -0.644   -3.0594   0.9753  -0.5785
 J1D  S1   S  S     0   1.208   -2.3843  -0.4557   0.2766
 J1D  C11  C  CH2   0  -0.607   -0.9250   0.2057   1.0769
 J1D  N6   N  NH1   0  -0.632    0.9780  -0.3881   2.5011
 J1D  C12  C  CH2   0  -0.287   -0.2391  -0.8793   1.9070
 J1D  C13  C  C     0   0.526    2.1402  -0.3398   1.8328
 J1D  C14  C  CH2   0  -0.370    3.2993   0.2354   2.6282
 J1D  N7   N  NH1   0  -0.651    4.4988   0.1515   1.8514
 J1D  C15  C  C     0   0.536    5.6751   0.6172   2.2891
 J1D  O4   O  O     0  -0.489    5.8246   1.1053   3.4034
 J1D  N8   N  N     0  -0.525    9.7030  -0.0996  -1.5089
 J1D  C16  C  CR6   0   0.713    9.3154  -0.3204  -2.7466
 J1D  N9   N  NH2   0  -0.820   10.2310  -0.5482  -3.6835
 J1D  N10  N  NR16  0  -0.719    8.0136  -0.3301  -3.1201
 J1D  C17  C  CR6   0   0.498    6.9426  -0.1474  -2.2376
 J1D  O5   O  O     0  -0.483    5.7972  -0.2157  -2.6578
 J1D  N11  N  N     0  -0.382    6.4448   0.2116   0.0980
 J1D  C18  C  C     0   0.091    6.7886   0.5116   1.2905
 J1D  C19  C  CT    0   0.032    8.2128   0.8900   1.6848
 J1D  C20  C  CH3   0  -0.655    8.6690   0.3012   3.0195
 J1D  C21  C  CH3   0  -0.629    8.3425   2.4171   1.6966
 J1D  N12  N  NH1   0  -0.649    9.0947   0.3243   0.6592
 J1D  C22  C  CR6   0   0.531    8.7352   0.1265  -0.6097
 J1D  C23  C  CR6   0  -0.109    7.3661   0.1108  -0.9030
 J1D  O6   O  O     0  -0.480    2.2667  -0.7235   0.6809
 J1D  O7   O  OS    0  -0.669   -3.3146  -0.8992   1.3146
 J1D  O8   O  OS    0  -0.678   -1.9567  -1.4312  -0.7273
 J1D  H1   H  HCH1  0   0.288   -3.3751   0.0579  -2.4879
 J1D  H2   H  HCH1  0   0.262   -4.1385   2.6836  -2.2130
 J1D  H3   H  HOH1  0   0.453   -5.7770   2.0223  -3.8980
 J1D  H4   H  HCH1  0   0.254   -5.7285   2.1902  -0.4511
 J1D  H5   H  HOH1  0   0.471   -7.0286   3.3335  -1.8328
 J1D  H6   H  HCH1  0   0.268   -6.8356  -0.0925  -2.1399
 J1D  H7   H  HCR5  0   0.291   -5.5977   0.4002   1.4579
 J1D  H8   H  HNH2  0   0.404  -11.0936  -1.9518   3.0042
 J1D  H9   H  HNH2  0   0.412   -9.5999  -1.3347   3.6104
 J1D  H10  H  HCR6  0   0.252  -10.8874  -1.7035  -1.4655
 J1D  H11  H  HCH2  0   0.329   -2.2126   1.5384  -0.9760
 J1D  H12  H  HCH2  0   0.311   -3.5581   1.5913   0.1718
 J1D  H13  H  HCH2  0   0.310   -0.2725   0.5792   0.2871
 J1D  H14  H  HCH2  0   0.310   -1.2432   1.0433   1.6991
 J1D  H15  H  HNH1  0   0.415    0.9308  -0.0236   3.4395
 J1D  H16  H  HCH2  0   0.285   -0.8926  -1.2089   2.7119
 J1D  H17  H  HCH2  0   0.269   -0.0136  -1.7464   1.2874
 J1D  H18  H  HCH2  0   0.279    3.0603   1.2709   2.8943
 J1D  H19  H  HCH2  0   0.278    3.3958  -0.3125   3.5705
 J1D  H20  H  HNH1  0   0.400    4.4378  -0.1810   0.8991
 J1D  H21  H  HNH2  0   0.422    9.9954  -0.6682  -4.6535
 J1D  H22  H  HNH2  0   0.419   11.2044  -0.5138  -3.4344
 J1D  H24  H  HCH3  0   0.239    8.4748  -0.7706   3.0674
 J1D  H25  H  HCH3  0   0.234    9.7454   0.4534   3.1277
 J1D  H26  H  HCH3  0   0.254    8.1798   0.7838   3.8585
 J1D  H27  H  HCH3  0   0.242    7.6977   2.8518   2.4594
 J1D  H28  H  HCH3  0   0.238    9.3720   2.7075   1.9168
 J1D  H29  H  HCH3  0   0.236    8.0693   2.8410   0.7290
 J1D  H31  H  HNH1  0   0.394   10.0858   0.3410   0.8534
 J1D  H23  H  HNR6  0   0.423    7.7750  -0.5106  -4.0863

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
 J1D  N9   C16  single    1.330  0.020  1.330
 J1D  C16  N10  single    1.354  0.020  1.354
 J1D  C16  N8   double    1.316  0.020  1.316
 J1D  N10  C17  single    1.400  0.020  1.400
 J1D  N8   C22  single    1.340  0.020  1.340
 J1D  C17  O5   double    1.222  0.020  1.222
 J1D  C17  C23  single    1.424  0.020  1.424
 J1D  C22  N12  single    1.334  0.020  1.334
 J1D  C22  C23  double    1.400  0.020  1.400
 J1D  N12  C19  single    1.466  0.020  1.466
 J1D  C23  N11  single    1.364  0.020  1.364
 J1D  C21  C19  single    1.533  0.020  1.533
 J1D  N11  C18  double    1.277  0.020  1.277
 J1D  C19  C18  single    1.525  0.020  1.525
 J1D  C19  C20  single    1.529  0.020  1.529
 J1D  C18  C15  single    1.499  0.020  1.499
 J1D  O6   C13  double    1.221  0.020  1.221
 J1D  C15  N7   single    1.339  0.020  1.339
 J1D  C15  O4   double    1.226  0.020  1.226
 J1D  N7   C14  single    1.432  0.020  1.432
 J1D  N3   C7   single    1.333  0.020  1.333
 J1D  C13  C14  single    1.519  0.020  1.519
 J1D  C13  N6   single    1.342  0.020  1.342
 J1D  C7   N4   aromatic  1.338  0.020  1.338
 J1D  C7   C6   aromatic  1.407  0.020  1.407
 J1D  N4   C8   aromatic  1.330  0.020  1.330
 J1D  N2   C6   aromatic  1.372  0.020  1.372
 J1D  N2   C5   aromatic  1.299  0.020  1.299
 J1D  C11  C12  single    1.529  0.020  1.529
 J1D  C11  S1   single    1.791  0.020  1.791
 J1D  C6   C9   aromatic  1.385  0.020  1.385
 J1D  N6   C12  single    1.441  0.020  1.441
 J1D  C8   N5   aromatic  1.322  0.020  1.322
 J1D  C5   N1   aromatic  1.370  0.020  1.370
 J1D  O7   S1   double    1.463  0.020  1.463
 J1D  C10  S1   single    1.799  0.020  1.799
 J1D  C10  C1   single    1.521  0.020  1.521
 J1D  C9   N5   aromatic  1.330  0.020  1.330
 J1D  C9   N1   aromatic  1.366  0.020  1.366
 J1D  S1   O8   double    1.464  0.020  1.464
 J1D  N1   C4   single    1.438  0.020  1.438
 J1D  C2   C1   single    1.526  0.020  1.526
 J1D  C2   O2   single    1.401  0.020  1.401
 J1D  C2   C3   single    1.531  0.020  1.531
 J1D  C1   O1   single    1.425  0.020  1.425
 J1D  O1   C4   single    1.403  0.020  1.403
 J1D  C4   C3   single    1.529  0.020  1.529
 J1D  C3   O3   single    1.394  0.020  1.394
 J1D  C1   H1   single    0.970  0.020  1.090
 J1D  C2   H2   single    0.970  0.020  1.090
 J1D  O2   H3   single    0.850  0.020  0.980
 J1D  C3   H4   single    0.970  0.020  1.090
 J1D  O3   H5   single    0.850  0.020  0.980
 J1D  C4   H6   single    0.970  0.020  1.090
 J1D  C5   H7   single    0.930  0.020  1.080
 J1D  N3   H8   single    0.860  0.020  1.020
 J1D  N3   H9   single    0.860  0.020  1.020
 J1D  C8   H10  single    0.930  0.020  1.080
 J1D  C10  H11  single    0.970  0.020  1.090
 J1D  C10  H12  single    0.970  0.020  1.090
 J1D  C11  H13  single    0.970  0.020  1.090
 J1D  C11  H14  single    0.970  0.020  1.090
 J1D  N6   H15  single    0.860  0.020  1.020
 J1D  C12  H16  single    0.970  0.020  1.090
 J1D  C12  H17  single    0.970  0.020  1.090
 J1D  C14  H18  single    0.970  0.020  1.090
 J1D  C14  H19  single    0.970  0.020  1.090
 J1D  N7   H20  single    0.860  0.020  1.020
 J1D  N9   H21  single    0.860  0.020  1.020
 J1D  N9   H22  single    0.860  0.020  1.020
 J1D  N10  H23  single    0.860  0.020  1.020
 J1D  C20  H24  single    0.970  0.020  1.090
 J1D  C20  H25  single    0.970  0.020  1.090
 J1D  C20  H26  single    0.970  0.020  1.090
 J1D  C21  H27  single    0.970  0.020  1.090
 J1D  C21  H28  single    0.970  0.020  1.090
 J1D  C21  H29  single    0.970  0.020  1.090
 J1D  N12  H31  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
 J1D  H1   C1   C10  108.98  3.000
 J1D  H1   C1   C2   110.88  3.000
 J1D  C10  C1   C2   111.36  3.000
 J1D  H1   C1   O1   108.70  3.000
 J1D  C2   C1   O1   106.00  3.000
 J1D  C10  C1   O1   110.87  3.000
 J1D  C4   O1   C1   110.74  3.000
 J1D  H2   C2   C3   112.27  3.000
 J1D  H2   C2   O2   111.95  3.000
 J1D  C3   C2   O2   111.00  3.000
 J1D  H2   C2   C1   112.07  3.000
 J1D  C3   C2   C1   100.73  3.000
 J1D  O2   C2   C1   108.25  3.000
 J1D  H3   O2   C2   108.08  3.000
 J1D  H4   C3   C4   109.78  3.000
 J1D  H4   C3   O3   111.62  3.000
 J1D  C4   C3   O3   109.74  3.000
 J1D  H4   C3   C2   109.20  3.000
 J1D  O3   C3   C2   114.97  3.000
 J1D  C4   C3   C2   100.99  3.000
 J1D  H5   O3   C3   108.92  3.000
 J1D  H6   C4   N1   106.09  3.000
 J1D  H6   C4   C3   110.09  3.000
 J1D  N1   C4   C3   114.15  3.000
 J1D  H6   C4   O1   111.31  3.000
 J1D  C3   C4   O1   105.65  3.000
 J1D  N1   C4   O1   109.64  3.000
 J1D  C9   N1   C5   106.25  3.000
 J1D  C9   N1   C4   126.05  3.000
 J1D  C5   N1   C4   127.70  3.000
 J1D  H7   C5   N2   124.81  3.000
 J1D  H7   C5   N1   121.87  3.000
 J1D  N2   C5   N1   113.30  3.000
 J1D  C6   N2   C5   104.49  3.000
 J1D  C9   C6   C7   116.29  3.000
 J1D  C9   C6   N2   110.81  3.000
 J1D  C7   C6   N2   132.90  3.000
 J1D  N4   C7   N3   119.35  3.000
 J1D  N4   C7   C6   117.90  3.000
 J1D  N3   C7   C6   122.75  3.000
 J1D  H9   N3   H8   118.37  3.000
 J1D  H9   N3   C7   121.17  3.000
 J1D  H8   N3   C7   120.35  3.000
 J1D  C8   N4   C7   119.15  3.000
 J1D  H10  C8   N5   116.10  3.000
 J1D  H10  C8   N4   115.45  3.000
 J1D  N5   C8   N4   128.44  3.000
 J1D  C9   N5   C8   111.68  3.000
 J1D  N5   C9   C6   126.53  3.000
 J1D  N5   C9   N1   128.33  3.000
 J1D  C6   C9   N1   105.14  3.000
 J1D  H12  C10  H11  108.28  3.000
 J1D  H12  C10  S1   107.08  3.000
 J1D  H11  C10  S1   107.00  3.000
 J1D  H12  C10  C1   113.43  3.000
 J1D  H11  C10  C1   109.48  3.000
 J1D  S1   C10  C1   111.33  3.000
 J1D  O8   S1   O7   118.06  3.000
 J1D  O8   S1   C11  108.34  3.000
 J1D  O7   S1   C11  108.25  3.000
 J1D  O8   S1   C10  108.29  3.000
 J1D  O7   S1   C10  109.87  3.000
 J1D  C11  S1   C10  102.97  3.000
 J1D  H14  C11  H13  108.95  3.000
 J1D  H14  C11  C12  111.48  3.000
 J1D  H13  C11  C12  111.59  3.000
 J1D  H14  C11  S1   107.50  3.000
 J1D  H13  C11  S1   106.88  3.000
 J1D  C12  C11  S1   110.25  3.000
 J1D  H15  N6   C13  119.44  3.000
 J1D  H15  N6   C12  117.88  3.000
 J1D  C13  N6   C12  122.59  3.000
 J1D  H17  C12  H16  107.70  3.000
 J1D  H17  C12  N6   109.34  3.000
 J1D  H16  C12  N6   107.80  3.000
 J1D  H17  C12  C11  110.42  3.000
 J1D  H16  C12  C11  110.32  3.000
 J1D  N6   C12  C11  111.16  3.000
 J1D  O6   C13  C14  122.28  3.000
 J1D  C14  C13  N6   114.45  3.000
 J1D  O6   C13  N6   123.27  3.000
 J1D  H19  C14  H18  106.46  3.000
 J1D  H19  C14  N7   111.35  3.000
 J1D  H18  C14  N7   111.72  3.000
 J1D  H19  C14  C13  109.19  3.000
 J1D  H18  C14  C13  108.58  3.000
 J1D  N7   C14  C13  109.46  3.000
 J1D  H20  N7   C15  118.40  3.000
 J1D  H20  N7   C14  118.69  3.000
 J1D  C15  N7   C14  122.58  3.000
 J1D  C18  C15  O4   122.88  3.000
 J1D  O4   C15  N7   122.88  3.000
 J1D  C18  C15  N7   114.22  3.000
 J1D  C22  N8   C16  116.54  3.000
 J1D  N10  C16  N9   117.79  3.000
 J1D  N10  C16  N8   122.95  3.000
 J1D  N9   C16  N8   119.26  3.000
 J1D  H22  N9   H21  118.04  3.000
 J1D  H22  N9   C16  119.09  3.000
 J1D  H21  N9   C16  122.61  3.000
 J1D  H23  N10  C17  116.43  3.000
 J1D  H23  N10  C16  119.43  3.000
 J1D  C17  N10  C16  124.10  3.000
 J1D  C23  C17  O5   127.68  3.000
 J1D  C23  C17  N10  112.78  3.000
 J1D  O5   C17  N10  119.54  3.000
 J1D  C23  N11  C18  121.39  3.000
 J1D  C19  C18  N11  123.44  3.000
 J1D  C19  C18  C15  120.25  3.000
 J1D  N11  C18  C15  116.02  3.000
 J1D  N12  C19  C21  109.81  3.000
 J1D  C21  C19  C20  110.60  3.000
 J1D  N12  C19  C20  106.42  3.000
 J1D  C20  C19  C18  114.13  3.000
 J1D  C21  C19  C18  109.16  3.000
 J1D  N12  C19  C18  106.56  3.000
 J1D  H26  C20  H25  107.81  3.000
 J1D  H26  C20  H24  108.86  3.000
 J1D  H25  C20  H24  107.95  3.000
 J1D  H26  C20  C19  111.68  3.000
 J1D  H25  C20  C19  109.07  3.000
 J1D  H24  C20  C19  111.34  3.000
 J1D  H29  C21  H28  108.15  3.000
 J1D  H29  C21  H27  108.52  3.000
 J1D  H28  C21  H27  108.10  3.000
 J1D  H29  C21  C19  111.04  3.000
 J1D  H28  C21  C19  110.26  3.000
 J1D  H27  C21  C19  110.67  3.000
 J1D  H31  N12  C22  116.74  3.000
 J1D  H31  N12  C19  116.70  3.000
 J1D  C22  N12  C19  124.10  3.000
 J1D  C23  C22  N12  117.68  3.000
 J1D  C23  C22  N8   124.30  3.000
 J1D  N12  C22  N8   117.95  3.000
 J1D  C22  C23  N11  120.38  3.000
 J1D  N11  C23  C17  120.03  3.000
 J1D  C22  C23  C17  119.29  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
 J1D  CONST_01  C6   N2   C5   N1     0.00   0.0  0
 J1D  CONST_02  C7   C6   C9   N1   180.00   0.0  0
 J1D  CONST_03  N2   C6   C9   N1     0.00   0.0  0
 J1D  CONST_04  C8   N5   C9   N1   180.00   0.0  0
 J1D  CONST_05  C7   C6   N2   C5   180.00   0.0  0
 J1D  CONST_06  C9   C6   N2   C5     0.00   0.0  0
 J1D  CONST_07  C6   C9   N1   C5     0.00   0.0  0
 J1D  CONST_08  N5   C9   N1   C5   180.00   0.0  0
 J1D  CONST_09  N4   C7   C6   N2   180.00   0.0  0
 J1D  CONST_10  N5   C9   C6   N2   180.00   0.0  0
 J1D  CONST_11  C9   N1   C5   N2     0.00   0.0  0
 J1D  CONST_12  C8   N4   C7   C6     0.00   0.0  0
 J1D  CONST_13  C8   N5   C9   C6     0.00   0.0  0
 J1D  CONST_14  N5   C8   N4   C7     0.00   0.0  0
 J1D  CONST_15  N5   C9   C6   C7     0.00   0.0  0
 J1D  CONST_16  C9   C6   C7   N4     0.00   0.0  0
 J1D  CONST_17  C9   N5   C8   N4     0.00   0.0  0
 J1D  CONST_18  N2   C5   N1   C4   180.00   0.0  0
 J1D  CONST_19  C6   C9   N1   C4   180.00   0.0  0
 J1D  CONST_20  N5   C9   N1   C4     0.00   0.0  0
 J1D  CONST_21  C17  N10  C16  N8     0.00   0.0  0
 J1D  CONST_23  C23  C17  N10  C16    0.00   0.0  0
 J1D  CONST_24  N12  C22  N8   C16  180.00   0.0  0
 J1D  CONST_25  C23  C22  N8   C16    0.00   0.0  0
 J1D  CONST_26  C22  N8   C16  N10    0.00   0.0  0
 J1D  CONST_28  N3   C7   C6   N2     0.00   0.0  0
 J1D  CONST_29  C8   N4   C7   N3   180.00   0.0  0
 J1D  CONST_30  C9   C6   C7   N3   180.00   0.0  0
 J1D  CONST_31  O5   C17  N10  C16  180.00   0.0  0
 J1D  CONST_32  C17  N10  C16  N9   180.00   0.0  0
 J1D  CONST_33  C22  N8   C16  N9   180.00   0.0  0
 J1D  CONST_34  H7   C5   N1   C4     0.00   0.0  0
 J1D  CONST_35  H10  C8   N4   C7   180.00   0.0  0
 J1D  CONST_36  H23  N10  C16  N8   180.00   0.0  0
 J1D  CONST_37  H31  N12  C22  N8     0.00   0.0  0
 J1D  CONST_38  H8   N3   C7   C6   180.00   0.0  0
 J1D  CONST_39  H9   N3   C7   C6     0.00   0.0  0
 J1D  CONST_40  H21  N9   C16  N8   180.00   0.0  0
 J1D  CONST_41  H22  N9   C16  N8     0.00   0.0  0
 J1D  CONST_42  C18  C15  N7   C14  180.00   0.0  0
 J1D  CONST_43  H20  N7   C15  C18    0.00   0.0  0
 J1D  CONST_44  O6   C13  N6   C12    0.00   0.0  0
 J1D  CONST_45  C14  C13  N6   C12  180.00   0.0  0
 J1D  CONST_46  O4   C15  N7   C14    0.00   0.0  0
 J1D  CONST_47  H15  N6   C13  C14    0.00   0.0  0
 J1D  Var_01    N12  C19  C18  N11  -22.47  30.0  1
 J1D  Var_02    C22  C23  N11  C18   10.11  30.0  1
 J1D  Var_03    C22  N12  C19  C18   28.99  30.0  1
 J1D  Var_04    N11  C18  C15  N7    11.30  30.0  1
 J1D  Var_05    H27  C21  C19  C18   63.93  30.0  3
 J1D  Var_06    H24  C20  C19  C18   49.90  30.0  3
 J1D  Var_07    C11  S1   C10  C1   158.47  30.0  3
 J1D  Var_08    C12  C11  S1   C10  177.93  30.0  1
 J1D  Var_09    N6   C12  C11  S1   176.86  30.0  3
 J1D  Var_10    C13  N6   C12  C11  -82.55  30.0  1
 J1D  Var_11    N7   C14  C13  N6   176.02  30.0  3
 J1D  Var_12    C15  N7   C14  C13  178.22  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
 J1D  chir_01  C1  C10  C2  O1  positiv
 J1D  chir_02  C2  O2   C1  C3  positiv
 J1D  chir_03  C3  O3   C2  C4  positiv
 J1D  chir_04  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
 J1D  plan-1  C4   0.020
 J1D  plan-1  N1   0.020
 J1D  plan-1  C5   0.020
 J1D  plan-1  N2   0.020
 J1D  plan-1  C6   0.020
 J1D  plan-1  C7   0.020
 J1D  plan-1  N3   0.020
 J1D  plan-1  N4   0.020
 J1D  plan-1  C8   0.020
 J1D  plan-1  N5   0.020
 J1D  plan-1  C9   0.020
 J1D  plan-1  H7   0.020
 J1D  plan-1  H10  0.020
 J1D  plan-2  N6   0.020
 J1D  plan-2  C12  0.020
 J1D  plan-2  C13  0.020
 J1D  plan-2  C14  0.020
 J1D  plan-2  O6   0.020
 J1D  plan-2  H15  0.020
 J1D  plan-3  C14  0.020
 J1D  plan-3  N7   0.020
 J1D  plan-3  C15  0.020
 J1D  plan-3  O4   0.020
 J1D  plan-3  C18  0.020
 J1D  plan-3  H20  0.020
 J1D  plan-4  C7   0.020
 J1D  plan-4  N3   0.020
 J1D  plan-4  H8   0.020
 J1D  plan-4  H9   0.020
 J1D  plan-5  N8   0.020
 J1D  plan-5  C16  0.020
 J1D  plan-5  N9   0.020
 J1D  plan-5  N10  0.020
 J1D  plan-5  C17  0.020
 J1D  plan-5  O5   0.020
 J1D  plan-5  N11  0.020
 J1D  plan-5  C19  0.020
 J1D  plan-5  N12  0.020
 J1D  plan-5  C22  0.020
 J1D  plan-5  C23  0.020
 J1D  plan-5  H21  0.020
 J1D  plan-5  H22  0.020
 J1D  plan-5  H31  0.020
 J1D  plan-5  H23  0.020

