# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:14:54 2022
#   Inital geometry file: a 193 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3R)-4-[(3-{[2-(ethylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
#
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
 8JD  8JD  '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3R)-4-[(3-{[2-(ethylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)'  ligand  83  46  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8JD
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
 8JD  N6A  N  NH2    0  -0.817    4.9406   6.0488   2.8589
 8JD  C6A  C  CR6    0   0.458    4.8865   5.5889   1.6085
 8JD  N1A  N  N      0  -0.474    5.0915   6.4324   0.5905
 8JD  C2A  C  CR16   0   0.038    5.0355   5.9711  -0.6564
 8JD  N3A  N  N      0  -0.458    4.7977   4.7376  -1.0666
 8JD  C4A  C  CR56   0   0.486    4.5983   3.9098  -0.0417
 8JD  C5A  C  CR56   0  -0.002    4.6215   4.2404   1.3040
 8JD  N9A  N  NR5    0  -0.537    4.3273   2.5739  -0.0794
 8JD  N7A  N  N      0  -0.451    4.3629   3.1408   2.0780
 8JD  C8A  C  CR15   0   0.101    4.1899   2.1755   1.2218
 8JD  C1M  C  CH3    0  -0.662  -11.1554   7.0806   0.8132
 8JD  CP   C  CH2    0  -0.532  -10.2670   5.8778   1.0796
 8JD  O3X  O  OH1    0  -0.656    6.8830  -0.4621  -2.1148
 8JD  S1   S  S2     0  -0.049  -10.4370   4.6794  -0.2745
 8JD  N4   N  NH1    0  -0.629   -8.4747   1.1379  -0.2613
 8JD  C5   C  C      0   0.558   -7.1804   1.0613  -0.6112
 8JD  O5   O  O      0  -0.498   -6.6427   1.8637  -1.3616
 8JD  C6   C  CH2    0  -0.624   -6.4170  -0.0960  -0.0039
 8JD  C7   C  CH2    0  -0.230   -5.6070  -0.8374  -1.0565
 8JD  C9   C  C      0   0.522   -4.1529  -2.7913  -1.1445
 8JD  O9   O  O      0  -0.497   -4.0659  -2.7349  -2.3646
 8JD  C11  C  CT     0  -0.191   -1.9277  -3.8678  -0.3939
 8JD  C14  C  CH3    0  -0.645   -1.4209  -4.0134  -1.8293
 8JD  C12  C  CH2    0  -0.107   -1.4530  -5.0870   0.4249
 8JD  P1A  P  P      0   1.338    3.5012  -3.6764   0.6685
 8JD  O2A  O  O      0  -0.796    4.1843  -4.5775  -0.3124
 8JD  O1A  O  OP    -1  -0.804    3.9617  -3.6207   2.0918
 8JD  O3A  O  O2     0  -0.734    1.8769  -3.8537   0.5806
 8JD  O5X  O  O2     0  -0.618    3.4662  -2.1452   0.0471
 8JD  C4X  C  CH1    0   0.009    4.6735  -0.4880  -1.1759
 8JD  O4X  O  O2     0  -0.496    3.6841   0.5205  -0.9613
 8JD  C1X  C  CH1    0   0.177    4.1689   1.7834  -1.2978
 8JD  C2X  C  CH1    0  -0.044    5.5076   1.5721  -2.0026
 8JD  O2X  O  OH1    0  -0.664    5.2414   1.3720  -3.3634
 8JD  C3X  C  CH1    0  -0.042    5.9833   0.2766  -1.3381
 8JD  P2A  P  P      0   1.364    1.0334  -4.9740   1.4489
 8JD  O4A  O  O      0  -0.791    1.8922  -6.1842   1.6357
 8JD  O5A  O  OP    -1  -0.791    0.3678  -4.3015   2.6069
 8JD  O6A  O  O2     0  -0.618   -0.0721  -5.3406   0.2954
 8JD  C10  C  CH1    0  -0.034   -3.4778  -3.9091  -0.3413
 8JD  O10  O  OH1    0  -0.667   -3.9705  -3.9541   0.9817
 8JD  C3   C  CH2    0  -0.287   -9.3502   2.2093  -0.6718
 8JD  C2   C  CH2    0  -0.546   -9.3051   3.3833   0.3002
 8JD  H1   H  HNH2   0   0.403    5.1183   7.0224   3.0353
 8JD  H2   H  HNH2   0   0.411    4.7746   5.4435   3.6433
 8JD  H3   H  HCR6   0   0.252    5.2094   6.7077  -1.4335
 8JD  H4   H  HCR5   0   0.296    3.9462   1.1592   1.4859
 8JD  H5   H  HCH3   0   0.234  -10.8812   7.5818  -0.1150
 8JD  H6   H  HCH3   0   0.234  -12.2050   6.7937   0.7483
 8JD  H7   H  HCH3   0   0.246  -11.0560   7.8016   1.6243
 8JD  H8   H  HCH2   0   0.260   -9.2221   6.1820   1.1576
 8JD  H9   H  HCH2   0   0.260  -10.5468   5.3956   2.0174
 8JD  H10  H  HOH1   0   0.469    7.7729  -0.1284  -1.9619
 8JD  H11  H  HNH1   0   0.405   -8.8439   0.4543   0.3788
 8JD  H12  H  HCH2   0   0.282   -5.7466   0.3176   0.7560
 8JD  H13  H  HCH2   0   0.266   -7.0891  -0.7883   0.5079
 8JD  H14  H  HCH2   0   0.243   -6.2748  -1.2493  -1.8182
 8JD  H15  H  HCH2   0   0.244   -4.9296  -0.1476  -1.5621
 8JD  H16  H  HNH1   0   0.399   -4.9860  -2.0793   0.5517
 8JD  H17  H  HCH3   0   0.221   -1.6209  -2.4437   1.2618
 8JD  H18  H  HCH3   0   0.257   -0.3205  -2.4950   0.0999
 8JD  H19  H  HCH3   0   0.236   -1.8229  -1.6937  -0.3232
 8JD  H20  H  HCH3   0   0.236   -1.6498  -3.1403  -2.4349
 8JD  H21  H  HCH3   0   0.233   -0.3383  -4.1340  -1.8233
 8JD  H22  H  HCH3   0   0.219   -1.8505  -4.8883  -2.3228
 8JD  H23  H  HCH2   0   0.215   -1.7196  -4.9723   1.4772
 8JD  H24  H  HCH2   0   0.215   -1.9749  -5.9752   0.0506
 8JD  H26  H  HCH1   0   0.245    4.4423  -1.0234  -2.1051
 8JD  H27  H  HCH1   0   0.284    3.4557   2.3114  -1.9370
 8JD  H28  H  HCH1   0   0.262    6.1984   2.4076  -1.8415
 8JD  H29  H  HOH1   0   0.452    5.9411   0.8109  -3.7198
 8JD  H30  H  HCH1   0   0.245    6.4042   0.5126  -0.3512
 8JD  H31  H  HCH2   0   0.208    4.9209  -0.9513   0.9080
 8JD  H32  H  HCH2   0   0.221    5.5360  -2.1565  -0.2211
 8JD  H34  H  HCH1   0   0.263   -3.7989  -4.8434  -0.8170
 8JD  H35  H  HOH1   0   0.454   -3.4082  -3.4268   1.5597
 8JD  H36  H  HCH2   0   0.254   -9.0710   2.5356  -1.6735
 8JD  H37  H  HCH2   0   0.262  -10.3637   1.8121  -0.7300
 8JD  H38  H  HCH2   0   0.267   -8.2913   3.7831   0.3625
 8JD  H39  H  HCH2   0   0.264   -9.6058   3.0553   1.2973
 8JD  C13  C  CH3    0  -0.684   -1.4029  -2.5564   0.1972
 8JD  C5X  C  CH2    0  -0.150    4.7003  -1.4711  -0.0322
 8JD  N8   N  NH1    0  -0.639   -4.8563  -1.9045  -0.4316

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
 8JD  C1M  CP   single    1.519  0.020  1.519
 8JD  CP   S1   single    1.816  0.020  1.816
 8JD  S1   C2   single    1.814  0.020  1.814
 8JD  C2   C3   single    1.525  0.020  1.525
 8JD  O5   C5   double    1.223  0.020  1.223
 8JD  C3   N4   single    1.443  0.020  1.443
 8JD  C5   N4   single    1.343  0.020  1.343
 8JD  C5   C6   single    1.514  0.020  1.514
 8JD  C6   C7   single    1.521  0.020  1.521
 8JD  C7   N8   single    1.447  0.020  1.447
 8JD  C14  C11  single    1.529  0.020  1.529
 8JD  N6A  C6A  single    1.333  0.020  1.333
 8JD  N8   C9   single    1.338  0.020  1.338
 8JD  O10  C10  single    1.413  0.020  1.413
 8JD  C6A  N1A  aromatic  1.338  0.020  1.338
 8JD  C6A  C5A  aromatic  1.408  0.020  1.408
 8JD  C9   C10  single    1.533  0.020  1.533
 8JD  C9   O9   double    1.225  0.020  1.225
 8JD  C11  C10  single    1.552  0.020  1.552
 8JD  C11  C12  single    1.543  0.020  1.543
 8JD  C11  C13  single    1.531  0.020  1.531
 8JD  N1A  C2A  aromatic  1.331  0.020  1.331
 8JD  C12  O6A  single    1.410  0.020  1.410
 8JD  N7A  C5A  aromatic  1.369  0.020  1.369
 8JD  N7A  C8A  aromatic  1.302  0.020  1.302
 8JD  C5A  C4A  aromatic  1.386  0.020  1.386
 8JD  C2A  N3A  aromatic  1.322  0.020  1.322
 8JD  C8A  N9A  aromatic  1.368  0.020  1.368
 8JD  O6A  P2A  single    1.639  0.020  1.639
 8JD  C4A  N3A  aromatic  1.332  0.020  1.332
 8JD  C4A  N9A  aromatic  1.364  0.020  1.364
 8JD  O4A  P2A  deloc     1.496  0.020  1.496
 8JD  O2A  P1A  deloc     1.497  0.020  1.497
 8JD  O3A  P2A  single    1.649  0.020  1.649
 8JD  O3A  P1A  single    1.636  0.020  1.636
 8JD  N9A  C1X  single    1.461  0.020  1.461
 8JD  P2A  O5A  deloc     1.495  0.020  1.495
 8JD  P1A  O1A  deloc     1.497  0.020  1.497
 8JD  P1A  O5X  single    1.653  0.020  1.653
 8JD  C1X  O4X  single    1.394  0.020  1.394
 8JD  C1X  C2X  single    1.528  0.020  1.528
 8JD  O5X  C5X  single    1.408  0.020  1.408
 8JD  O4X  C4X  single    1.429  0.020  1.429
 8JD  C2X  O2X  single    1.401  0.020  1.401
 8JD  C2X  C3X  single    1.532  0.020  1.532
 8JD  C5X  C4X  single    1.508  0.020  1.508
 8JD  C4X  C3X  single    1.525  0.020  1.525
 8JD  C3X  O3X  single    1.399  0.020  1.399
 8JD  N6A  H1   single    0.860  0.020  1.020
 8JD  N6A  H2   single    0.860  0.020  1.020
 8JD  C2A  H3   single    0.930  0.020  1.080
 8JD  C8A  H4   single    0.930  0.020  1.080
 8JD  C1M  H5   single    0.970  0.020  1.090
 8JD  C1M  H6   single    0.970  0.020  1.090
 8JD  C1M  H7   single    0.970  0.020  1.090
 8JD  CP   H8   single    0.970  0.020  1.090
 8JD  CP   H9   single    0.970  0.020  1.090
 8JD  O3X  H10  single    0.850  0.020  0.980
 8JD  N4   H11  single    0.860  0.020  1.020
 8JD  C6   H12  single    0.970  0.020  1.090
 8JD  C6   H13  single    0.970  0.020  1.090
 8JD  C7   H14  single    0.970  0.020  1.090
 8JD  C7   H15  single    0.970  0.020  1.090
 8JD  N8   H16  single    0.860  0.020  1.020
 8JD  C13  H17  single    0.970  0.020  1.090
 8JD  C13  H18  single    0.970  0.020  1.090
 8JD  C13  H19  single    0.970  0.020  1.090
 8JD  C14  H20  single    0.970  0.020  1.090
 8JD  C14  H21  single    0.970  0.020  1.090
 8JD  C14  H22  single    0.970  0.020  1.090
 8JD  C12  H23  single    0.970  0.020  1.090
 8JD  C12  H24  single    0.970  0.020  1.090
 8JD  C4X  H26  single    0.970  0.020  1.090
 8JD  C1X  H27  single    0.970  0.020  1.090
 8JD  C2X  H28  single    0.970  0.020  1.090
 8JD  O2X  H29  single    0.850  0.020  0.980
 8JD  C3X  H30  single    0.970  0.020  1.090
 8JD  C5X  H31  single    0.970  0.020  1.090
 8JD  C5X  H32  single    0.970  0.020  1.090
 8JD  C10  H34  single    0.970  0.020  1.090
 8JD  O10  H35  single    0.850  0.020  0.980
 8JD  C3   H36  single    0.970  0.020  1.090
 8JD  C3   H37  single    0.970  0.020  1.090
 8JD  C2   H38  single    0.970  0.020  1.090
 8JD  C2   H39  single    0.970  0.020  1.090

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
 8JD  H2   N6A  H1   118.40  3.000
 8JD  H2   N6A  C6A  121.18  3.000
 8JD  H1   N6A  C6A  120.38  3.000
 8JD  C5A  C6A  N1A  117.92  3.000
 8JD  C5A  C6A  N6A  122.75  3.000
 8JD  N1A  C6A  N6A  119.34  3.000
 8JD  C2A  N1A  C6A  119.21  3.000
 8JD  H3   C2A  N3A  116.12  3.000
 8JD  H3   C2A  N1A  115.41  3.000
 8JD  N3A  C2A  N1A  128.46  3.000
 8JD  C4A  N3A  C2A  111.59  3.000
 8JD  N9A  C4A  C5A  105.30  3.000
 8JD  N9A  C4A  N3A  128.10  3.000
 8JD  C5A  C4A  N3A  126.60  3.000
 8JD  N7A  C5A  C4A  110.74  3.000
 8JD  C4A  C5A  C6A  116.22  3.000
 8JD  N7A  C5A  C6A  133.04  3.000
 8JD  C1X  N9A  C8A  128.67  3.000
 8JD  C1X  N9A  C4A  125.08  3.000
 8JD  C8A  N9A  C4A  106.20  3.000
 8JD  C8A  N7A  C5A  104.40  3.000
 8JD  H4   C8A  N7A  124.61  3.000
 8JD  H4   C8A  N9A  122.03  3.000
 8JD  N7A  C8A  N9A  113.35  3.000
 8JD  H7   C1M  H6   107.83  3.000
 8JD  H7   C1M  H5   107.86  3.000
 8JD  H6   C1M  H5   108.22  3.000
 8JD  H7   C1M  CP   109.88  3.000
 8JD  H6   C1M  CP   111.42  3.000
 8JD  H5   C1M  CP   111.49  3.000
 8JD  H9   CP   H8   107.90  3.000
 8JD  H9   CP   S1   108.98  3.000
 8JD  H8   CP   S1   109.08  3.000
 8JD  H9   CP   C1M  110.53  3.000
 8JD  H8   CP   C1M  110.61  3.000
 8JD  S1   CP   C1M  109.70  3.000
 8JD  H10  O3X  C3X  108.86  3.000
 8JD  C2   S1   CP   100.18  3.000
 8JD  H11  N4   C3   117.55  3.000
 8JD  H11  N4   C5   118.71  3.000
 8JD  C3   N4   C5   123.56  3.000
 8JD  C6   C5   O5   121.74  3.000
 8JD  C6   C5   N4   115.16  3.000
 8JD  O5   C5   N4   123.10  3.000
 8JD  H13  C6   H12  106.93  3.000
 8JD  H13  C6   C7   110.06  3.000
 8JD  H12  C6   C7   109.78  3.000
 8JD  H13  C6   C5   111.25  3.000
 8JD  H12  C6   C5   107.37  3.000
 8JD  C7   C6   C5   111.32  3.000
 8JD  H15  C7   H14  107.13  3.000
 8JD  H15  C7   N8   110.14  3.000
 8JD  H14  C7   N8   109.88  3.000
 8JD  H15  C7   C6   110.07  3.000
 8JD  H14  C7   C6   109.90  3.000
 8JD  N8   C7   C6   109.69  3.000
 8JD  C10  C9   O9   121.62  3.000
 8JD  O9   C9   N8   122.54  3.000
 8JD  C10  C9   N8   115.83  3.000
 8JD  C10  C11  C12  105.56  3.000
 8JD  C12  C11  C14  108.72  3.000
 8JD  C10  C11  C14  111.13  3.000
 8JD  C12  C11  C13  111.49  3.000
 8JD  C10  C11  C13  110.62  3.000
 8JD  C14  C11  C13  109.29  3.000
 8JD  H22  C14  H21  107.73  3.000
 8JD  H22  C14  H20  107.98  3.000
 8JD  H21  C14  H20  107.54  3.000
 8JD  H22  C14  C11  111.71  3.000
 8JD  H21  C14  C11  109.56  3.000
 8JD  H20  C14  C11  112.13  3.000
 8JD  H24  C12  H23  107.34  3.000
 8JD  H24  C12  O6A  106.81  3.000
 8JD  H23  C12  O6A  110.28  3.000
 8JD  H24  C12  C11  108.21  3.000
 8JD  H23  C12  C11  110.69  3.000
 8JD  O6A  C12  C11  113.24  3.000
 8JD  O5X  P1A  O3A   93.39  3.000
 8JD  O5X  P1A  O1A  109.24  3.000
 8JD  O3A  P1A  O1A  111.13  3.000
 8JD  O5X  P1A  O2A  108.72  3.000
 8JD  O1A  P1A  O2A  120.33  3.000
 8JD  O3A  P1A  O2A  110.64  3.000
 8JD  P2A  O3A  P1A  123.57  3.000
 8JD  C5X  O5X  P1A  116.49  3.000
 8JD  H26  C4X  C5X  109.13  3.000
 8JD  H26  C4X  C3X  109.61  3.000
 8JD  C5X  C4X  C3X  113.08  3.000
 8JD  H26  C4X  O4X  109.01  3.000
 8JD  C3X  C4X  O4X  104.88  3.000
 8JD  C5X  C4X  O4X  111.00  3.000
 8JD  C1X  O4X  C4X  111.24  3.000
 8JD  H27  C1X  C2X  111.63  3.000
 8JD  H27  C1X  O4X  110.59  3.000
 8JD  C2X  C1X  O4X  106.91  3.000
 8JD  H27  C1X  N9A  107.27  3.000
 8JD  C2X  C1X  N9A  111.38  3.000
 8JD  O4X  C1X  N9A  109.06  3.000
 8JD  H28  C2X  C3X  112.65  3.000
 8JD  H28  C2X  O2X  111.81  3.000
 8JD  C3X  C2X  O2X  111.07  3.000
 8JD  H28  C2X  C1X  112.28  3.000
 8JD  C3X  C2X  C1X  100.89  3.000
 8JD  O2X  C2X  C1X  107.54  3.000
 8JD  H29  O2X  C2X  107.69  3.000
 8JD  H30  C3X  C2X  109.09  3.000
 8JD  H30  C3X  C4X  109.95  3.000
 8JD  C2X  C3X  C4X  101.73  3.000
 8JD  H30  C3X  O3X  111.45  3.000
 8JD  C4X  C3X  O3X  110.27  3.000
 8JD  C2X  C3X  O3X  113.91  3.000
 8JD  O6A  P2A  O5A  110.20  3.000
 8JD  O5A  P2A  O4A  121.52  3.000
 8JD  O6A  P2A  O4A  107.11  3.000
 8JD  O5A  P2A  O3A  109.26  3.000
 8JD  O4A  P2A  O3A  108.76  3.000
 8JD  O6A  P2A  O3A   97.26  3.000
 8JD  P2A  O6A  C12  123.76  3.000
 8JD  H34  C10  O10  106.09  3.000
 8JD  H34  C10  C11  107.49  3.000
 8JD  O10  C10  C11  112.40  3.000
 8JD  H34  C10  C9   105.37  3.000
 8JD  C11  C10  C9   113.75  3.000
 8JD  O10  C10  C9   111.12  3.000
 8JD  H35  O10  C10  109.94  3.000
 8JD  H37  C3   H36  107.35  3.000
 8JD  H37  C3   C2   110.00  3.000
 8JD  H36  C3   C2   110.35  3.000
 8JD  H37  C3   N4   107.98  3.000
 8JD  H36  C3   N4   109.17  3.000
 8JD  C2   C3   N4   111.86  3.000
 8JD  H39  C2   H38  108.28  3.000
 8JD  H39  C2   C3   110.04  3.000
 8JD  H38  C2   C3   110.23  3.000
 8JD  H39  C2   S1   109.40  3.000
 8JD  H38  C2   S1   109.63  3.000
 8JD  C3   C2   S1   109.24  3.000
 8JD  H19  C13  H18  107.18  3.000
 8JD  H19  C13  H17  107.83  3.000
 8JD  H18  C13  H17  106.24  3.000
 8JD  H19  C13  C11  111.16  3.000
 8JD  H18  C13  C11  110.77  3.000
 8JD  H17  C13  C11  113.34  3.000
 8JD  H32  C5X  H31  106.88  3.000
 8JD  H32  C5X  C4X  106.87  3.000
 8JD  H31  C5X  C4X  110.16  3.000
 8JD  H32  C5X  O5X  112.22  3.000
 8JD  H31  C5X  O5X  110.78  3.000
 8JD  C4X  C5X  O5X  109.82  3.000
 8JD  H16  N8   C9   118.23  3.000
 8JD  H16  N8   C7   118.87  3.000
 8JD  C9   N8   C7   122.12  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
 8JD  CONST_01  N3A  C2A  N1A  C6A     0.00   0.0  0
 8JD  CONST_02  C8A  N7A  C5A  C6A   180.00   0.0  0
 8JD  CONST_03  N3A  C4A  C5A  C6A     0.00   0.0  0
 8JD  CONST_04  N9A  C4A  C5A  C6A   180.00   0.0  0
 8JD  CONST_05  N7A  C5A  C6A  N1A   180.00   0.0  0
 8JD  CONST_06  C4A  C5A  C6A  N1A     0.00   0.0  0
 8JD  CONST_07  C4A  N3A  C2A  N1A     0.00   0.0  0
 8JD  CONST_08  C5A  C6A  N1A  C2A     0.00   0.0  0
 8JD  CONST_09  C5A  C4A  N3A  C2A     0.00   0.0  0
 8JD  CONST_10  N9A  C4A  N3A  C2A   180.00   0.0  0
 8JD  CONST_11  N7A  C5A  C4A  N3A   180.00   0.0  0
 8JD  CONST_12  C8A  N9A  C4A  N3A   180.00   0.0  0
 8JD  CONST_13  C8A  N7A  C5A  C4A     0.00   0.0  0
 8JD  CONST_14  N7A  C8A  N9A  C4A     0.00   0.0  0
 8JD  CONST_15  N9A  C8A  N7A  C5A     0.00   0.0  0
 8JD  CONST_16  C8A  N9A  C4A  C5A     0.00   0.0  0
 8JD  CONST_17  N7A  C5A  C4A  N9A     0.00   0.0  0
 8JD  CONST_18  C1X  N9A  C4A  N3A     0.00   0.0  0
 8JD  CONST_19  C1X  N9A  C4A  C5A   180.00   0.0  0
 8JD  CONST_20  C1X  N9A  C8A  N7A   180.00   0.0  0
 8JD  CONST_21  C2A  N1A  C6A  N6A   180.00   0.0  0
 8JD  CONST_22  N7A  C5A  C6A  N6A     0.00   0.0  0
 8JD  CONST_23  C4A  C5A  C6A  N6A   180.00   0.0  0
 8JD  CONST_24  H3   C2A  N1A  C6A   180.00   0.0  0
 8JD  CONST_25  H4   C8A  N9A  C4A   180.00   0.0  0
 8JD  CONST_26  H1   N6A  C6A  N1A     0.00   0.0  0
 8JD  CONST_27  H2   N6A  C6A  N1A   180.00   0.0  0
 8JD  CONST_28  C3   N4   C5   O5      0.00   0.0  0
 8JD  CONST_29  C3   N4   C5   C6    180.00   0.0  0
 8JD  CONST_30  C10  C9   N8   C7    180.00   0.0  0
 8JD  CONST_31  O9   C9   N8   C7      0.00   0.0  0
 8JD  CONST_32  H11  N4   C5   O5    180.00   0.0  0
 8JD  CONST_33  H16  N8   C9   O9    180.00   0.0  0
 8JD  Var_01    C4X  C5X  O5X  P1A   151.22  30.0  3
 8JD  Var_02    C3   C2   S1   CP    176.78  30.0  3
 8JD  Var_03    N4   C3   C2   S1   -179.56  30.0  3
 8JD  Var_04    C7   C6   C5   N4    132.23  30.0  3
 8JD  Var_05    C2   C3   N4   C5    -88.19  30.0  1
 8JD  Var_06    N8   C7   C6   C5    177.99  30.0  3
 8JD  Var_07    C9   N8   C7   C6    173.81  30.0  3
 8JD  Var_08    O6A  C12  C11  C13   -70.13  30.0  3
 8JD  Var_09    O4A  P2A  O6A  C12   132.13  30.0  3
 8JD  Var_10    O6A  P2A  O3A  P1A  -143.18  30.0  3
 8JD  Var_11    H5   C1M  CP   S1    -60.49  30.0  3
 8JD  Var_12    H20  C14  C11  C13   -53.09  30.0  3
 8JD  Var_13    H17  C13  C11  C14  -172.78  30.0  3
 8JD  Var_14    H8   CP   S1   C2     59.02  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
 8JD  chir_02  C4X  O4X  C5X  C3X  positiv
 8JD  chir_03  C1X  O4X  N9A  C2X  negativ
 8JD  chir_04  C2X  O2X  C1X  C3X  negativ
 8JD  chir_05  C3X  O3X  C4X  C2X  positiv
 8JD  chir_07  C10  O10  C9   C11  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
 8JD  plan-1  N6A  0.020
 8JD  plan-1  C6A  0.020
 8JD  plan-1  N1A  0.020
 8JD  plan-1  C2A  0.020
 8JD  plan-1  N3A  0.020
 8JD  plan-1  C4A  0.020
 8JD  plan-1  C5A  0.020
 8JD  plan-1  N9A  0.020
 8JD  plan-1  N7A  0.020
 8JD  plan-1  C8A  0.020
 8JD  plan-1  C1X  0.020
 8JD  plan-1  H3   0.020
 8JD  plan-1  H4   0.020
 8JD  plan-2  C7   0.020
 8JD  plan-2  C9   0.020
 8JD  plan-2  O9   0.020
 8JD  plan-2  C10  0.020
 8JD  plan-2  H16  0.020
 8JD  plan-2  N8   0.020
 8JD  plan-3  N6A  0.020
 8JD  plan-3  C6A  0.020
 8JD  plan-3  H1   0.020
 8JD  plan-3  H2   0.020
 8JD  plan-4  N4   0.020
 8JD  plan-4  C5   0.020
 8JD  plan-4  O5   0.020
 8JD  plan-4  C6   0.020
 8JD  plan-4  C3   0.020
 8JD  plan-4  H11  0.020

