# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Dec  1 02:14:55 2022
#   Inital geometry file: a 193 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)O[C@H]1n5c[n+](C)c6c(O)nc(N)nc56
#
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
 YDZ  YDZ  "[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate"  ligand  84  52  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YDZ
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
 YDZ  C1   C  CR6   0   0.589    6.9572   3.7981   1.6375
 YDZ  C2   C  CR15  0   0.271    7.0507  -0.3697   0.3567
 YDZ  C3   C  CR56  0   0.528    6.7054   1.7355   0.8912
 YDZ  C4   C  CR56  0   0.117    7.9943   1.3809   1.2434
 YDZ  C5   C  CR6   0   0.528    8.7637   2.3883   1.8410
 YDZ  C6   C  CR6   0   0.459   -9.6371   0.6286   3.4206
 YDZ  N2   N  N     0  -0.471  -10.0856   1.8799   3.2680
 YDZ  C7   C  CR16  0   0.044   -9.5959   2.6288   2.2837
 YDZ  N3   N  N     0  -0.456   -8.6825   2.3089   1.3834
 YDZ  C8   C  CR56  0   0.490   -8.2491   1.0608   1.5460
 YDZ  C9   C  CR56  0  -0.006   -8.6594   0.1651   2.5201
 YDZ  N4   N  N     0  -0.444   -8.0020  -1.0300   2.3893
 YDZ  C10  C  CR15  0   0.105   -7.2181  -0.8582   1.3671
 YDZ  N5   N  NR5   0  -0.535   -7.3187   0.3870   0.8061
 YDZ  C11  C  CH1   0   0.164   -6.5804   0.9469  -0.3106
 YDZ  O1   O  O2    0  -0.491   -6.4596  -0.0117  -1.3256
 YDZ  C12  C  CH1   0  -0.039   -5.1630   1.3805   0.0622
 YDZ  O2   O  OH1   0  -0.658   -4.8475   2.4923  -0.7280
 YDZ  C13  C  CH1   0  -0.025   -4.3281   0.1628  -0.3609
 YDZ  O3   O  OH1   0  -0.661   -3.0121   0.5247  -0.6842
 YDZ  C14  C  CH1   0   0.012   -5.1010  -0.3317  -1.5854
 YDZ  C15  C  CH2   0  -0.196   -5.0455  -1.8294  -1.8242
 YDZ  O4   O  O2    0  -0.599   -3.6725  -2.1706  -2.0498
 YDZ  P1   P  P     0   1.501   -3.1485  -3.6649  -1.9590
 YDZ  O5   O  O     0  -0.650   -3.6308  -4.6501  -2.9327
 YDZ  O6   O  OH1   0  -0.723   -3.3313  -4.0113  -0.4224
 YDZ  O7   O  O2    0  -0.675   -1.5595  -3.3723  -2.1495
 YDZ  P2   P  P     0   1.293   -0.6922  -2.1417  -1.5570
 YDZ  O8   O  O     0  -0.630   -0.9905  -1.7899  -0.1618
 YDZ  S1   S  S2    0  -0.354   -0.7610  -0.6116  -2.9416
 YDZ  O9   O  O2    0  -0.691    0.7859  -2.6685  -1.8871
 YDZ  P3   P  P     0   1.502    1.6417  -3.9861  -1.4481
 YDZ  O10  O  OH1   0  -0.735    1.3054  -4.0269   0.1019
 YDZ  O11  O  O     0  -0.643    1.3662  -5.1752  -2.2589
 YDZ  O12  O  O2    0  -0.564    3.1171  -3.4436  -1.6264
 YDZ  C16  C  CH2   0  -0.208    3.8513  -2.6368  -0.6990
 YDZ  C17  C  CH1   0  -0.048    3.2987  -1.2202  -0.5549
 YDZ  O13  O  O2    0  -0.486    4.1348  -0.5565   0.4014
 YDZ  C18  C  CH1   0  -0.055    3.3469  -0.3673  -1.8316
 YDZ  O14  O  OH1   0  -0.664    2.4131   0.6745  -1.8085
 YDZ  C19  C  CH1   0  -0.002    4.7369   0.2634  -1.6979
 YDZ  O15  O  O2    0  -0.472    4.9650   1.4464  -2.3771
 YDZ  C20  C  CH3   0  -0.413    5.0729   1.2927  -3.7754
 YDZ  C21  C  CH1   0   0.214    4.7867   0.5206  -0.1946
 YDZ  N6   N  NR5   0  -0.553    6.1376   0.6117   0.3332
 YDZ  N7   N  NR5   1  -0.479    8.1704   0.0560   0.8927
 YDZ  C22  C  CH3   0  -0.528    9.3748  -0.7376   1.0798
 YDZ  N8   N  N     0  -0.490    6.1414   2.9088   1.0609
 YDZ  N9   N  NH2   0  -0.810    6.4848   5.0239   1.8584
 YDZ  N10  N  N     0  -0.502    8.2328   3.5679   2.0223
 YDZ  O16  O  OH1   0  -0.574    9.9988   2.1375   2.2091
 YDZ  H1   H  HCR5  0   0.383    6.8962  -1.3733  -0.0092
 YDZ  H2   H  HNH2  0   0.403  -10.8329   0.2412   5.0214
 YDZ  H3   H  HNH2  0   0.411   -9.8178  -1.0707   4.5419
 YDZ  H5   H  HCR5  0   0.298   -6.5550  -1.6145   0.9766
 YDZ  H6   H  HCH1  0   0.283   -7.1657   1.8029  -0.6556
 YDZ  H7   H  HCH1  0   0.262   -5.0751   1.5980   1.1336
 YDZ  H8   H  HOH1  0   0.453   -3.8866   2.5299  -0.8130
 YDZ  H9   H  HCH1  0   0.265   -4.3444  -0.5968   0.4299
 YDZ  H10  H  HOH1  0   0.473   -2.4237   0.2721   0.0352
 YDZ  H11  H  HCH1  0   0.260   -4.7520   0.1976  -2.4811
 YDZ  H12  H  HCH2  0   0.255   -5.4360  -2.3636  -0.9544
 YDZ  H13  H  HCH2  0   0.276   -5.6377  -2.1048  -2.6988
 YDZ  H14  H  HOH1  0   0.508   -3.4182  -4.9548  -0.2241
 YDZ  H15  H  HSH1  0   0.289   -1.7400   0.0516  -2.2961
 YDZ  H16  H  HOH1  0   0.513    1.4838  -4.8730   0.5404
 YDZ  H17  H  HCH2  0   0.273    3.8816  -3.1214   0.2786
 YDZ  H18  H  HCH2  0   0.270    4.8668  -2.6156  -1.0938
 YDZ  H19  H  HCH1  0   0.273    2.2847  -1.2438  -0.1473
 YDZ  H20  H  HCH1  0   0.273    3.2584  -0.9838  -2.7328
 YDZ  H21  H  HOH1  0   0.451    1.5394   0.3300  -2.0274
 YDZ  H22  H  HCH1  0   0.256    5.4844  -0.5008  -1.9673
 YDZ  H23  H  HCH3  0   0.243    5.3559   2.2592  -4.1878
 YDZ  H24  H  HCH3  0   0.215    5.8417   0.5601  -4.0434
 YDZ  H25  H  HCH3  0   0.221    4.1280   0.9850  -4.2328
 YDZ  H26  H  HCH1  0   0.286    4.3148   1.4771   0.0512
 YDZ  H27  H  HCH3  0   0.288   10.1985  -0.2792   0.5402
 YDZ  H28  H  HCH3  0   0.288    9.6112  -0.7967   2.1383
 YDZ  H29  H  HCH3  0   0.288    9.1976  -1.7349   0.6909
 YDZ  H30  H  HNH2  0   0.412    7.0622   5.7253   2.2875
 YDZ  H31  H  HNH2  0   0.411    5.5446   5.2626   1.5954
 YDZ  H32  H  HOH1  0   0.495   10.3960   2.9285   2.6053
 YDZ  H4   H  HCR6  0   0.250  -10.0018   3.6326   2.2166
 YDZ  N1   N  NH2   0  -0.816  -10.1242  -0.1231   4.4082

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
 YDZ  O11  P3   double    1.465  0.020  1.465
 YDZ  O12  P3   single    1.582  0.020  1.582
 YDZ  O12  C16  single    1.432  0.020  1.432
 YDZ  P3   O9   single    1.631  0.020  1.631
 YDZ  P3   O10  single    1.587  0.020  1.587
 YDZ  O9   P2   single    1.604  0.020  1.604
 YDZ  C16  C17  single    1.527  0.020  1.527
 YDZ  C22  N7   single    1.454  0.020  1.454
 YDZ  C18  O14  single    1.399  0.020  1.399
 YDZ  C18  C19  single    1.532  0.020  1.532
 YDZ  C18  C17  single    1.536  0.020  1.536
 YDZ  O5   P1   double    1.467  0.020  1.467
 YDZ  O7   P2   single    1.618  0.020  1.618
 YDZ  O7   P1   single    1.627  0.020  1.627
 YDZ  C20  O15  single    1.411  0.020  1.411
 YDZ  C19  O15  single    1.383  0.020  1.383
 YDZ  C19  C21  single    1.526  0.020  1.526
 YDZ  C2   N7   aromatic  1.312  0.020  1.312
 YDZ  C2   N6   aromatic  1.341  0.020  1.341
 YDZ  C17  O13  single    1.433  0.020  1.433
 YDZ  N7   C4   aromatic  1.382  0.020  1.382
 YDZ  P2   S1   single    2.065  0.020  2.065
 YDZ  P2   O8   double    1.469  0.020  1.469
 YDZ  P1   O6   single    1.586  0.020  1.586
 YDZ  P1   O4   single    1.586  0.020  1.586
 YDZ  N3   C7   aromatic  1.322  0.020  1.322
 YDZ  N3   C8   aromatic  1.331  0.020  1.331
 YDZ  O1   C11  single    1.401  0.020  1.401
 YDZ  O1   C14  single    1.420  0.020  1.420
 YDZ  C7   N2   aromatic  1.330  0.020  1.330
 YDZ  C11  N5   single    1.451  0.020  1.451
 YDZ  C11  C12  single    1.528  0.020  1.528
 YDZ  O2   C12  single    1.400  0.020  1.400
 YDZ  N6   C21  single    1.453  0.020  1.453
 YDZ  N6   C3   aromatic  1.377  0.020  1.377
 YDZ  O16  C5   single    1.313  0.020  1.313
 YDZ  C4   C5   aromatic  1.401  0.020  1.401
 YDZ  C4   C3   aromatic  1.382  0.020  1.382
 YDZ  O13  C21  single    1.393  0.020  1.393
 YDZ  C14  C13  single    1.530  0.020  1.530
 YDZ  C14  C15  single    1.518  0.020  1.518
 YDZ  C8   N5   aromatic  1.366  0.020  1.366
 YDZ  C8   C9   aromatic  1.385  0.020  1.385
 YDZ  N5   C10  aromatic  1.369  0.020  1.369
 YDZ  N2   C6   aromatic  1.338  0.020  1.338
 YDZ  O3   C13  single    1.403  0.020  1.403
 YDZ  C5   N10  aromatic  1.306  0.020  1.306
 YDZ  C3   N8   aromatic  1.313  0.020  1.313
 YDZ  C12  C13  single    1.536  0.020  1.536
 YDZ  O4   C15  single    1.433  0.020  1.433
 YDZ  C9   C6   aromatic  1.408  0.020  1.408
 YDZ  C9   N4   aromatic  1.370  0.020  1.370
 YDZ  C6   N1   single    1.333  0.020  1.333
 YDZ  C10  N4   aromatic  1.300  0.020  1.300
 YDZ  N10  C1   aromatic  1.352  0.020  1.352
 YDZ  N8   C1   aromatic  1.337  0.020  1.337
 YDZ  C1   N9   single    1.332  0.020  1.332
 YDZ  C2   H1   single    0.930  0.020  1.080
 YDZ  N1   H2   single    0.860  0.020  1.020
 YDZ  N1   H3   single    0.860  0.020  1.020
 YDZ  C7   H4   single    0.930  0.020  1.080
 YDZ  C10  H5   single    0.930  0.020  1.080
 YDZ  C11  H6   single    0.970  0.020  1.090
 YDZ  C12  H7   single    0.970  0.020  1.090
 YDZ  O2   H8   single    0.850  0.020  0.980
 YDZ  C13  H9   single    0.970  0.020  1.090
 YDZ  O3   H10  single    0.850  0.020  0.980
 YDZ  C14  H11  single    0.970  0.020  1.090
 YDZ  C15  H12  single    0.970  0.020  1.090
 YDZ  C15  H13  single    0.970  0.020  1.090
 YDZ  O6   H14  single    0.850  0.020  0.980
 YDZ  S1   H15  single    1.200  0.020  1.300
 YDZ  O10  H16  single    0.850  0.020  0.980
 YDZ  C16  H17  single    0.970  0.020  1.090
 YDZ  C16  H18  single    0.970  0.020  1.090
 YDZ  C17  H19  single    0.970  0.020  1.090
 YDZ  C18  H20  single    0.970  0.020  1.090
 YDZ  O14  H21  single    0.850  0.020  0.980
 YDZ  C19  H22  single    0.970  0.020  1.090
 YDZ  C20  H23  single    0.970  0.020  1.090
 YDZ  C20  H24  single    0.970  0.020  1.090
 YDZ  C20  H25  single    0.970  0.020  1.090
 YDZ  C21  H26  single    0.970  0.020  1.090
 YDZ  C22  H27  single    0.970  0.020  1.090
 YDZ  C22  H28  single    0.970  0.020  1.090
 YDZ  C22  H29  single    0.970  0.020  1.090
 YDZ  N9   H30  single    0.860  0.020  1.020
 YDZ  N9   H31  single    0.860  0.020  1.020
 YDZ  O16  H32  single    0.850  0.020  0.980

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
 YDZ  N10  C1   N9   116.36  3.000
 YDZ  N9   C1   N8   117.84  3.000
 YDZ  N10  C1   N8   125.80  3.000
 YDZ  H1   C2   N7   124.21  3.000
 YDZ  H1   C2   N6   125.25  3.000
 YDZ  N7   C2   N6   110.54  3.000
 YDZ  N8   C3   N6   127.19  3.000
 YDZ  N8   C3   C4   126.65  3.000
 YDZ  N6   C3   C4   106.16  3.000
 YDZ  N7   C4   C5   136.68  3.000
 YDZ  C5   C4   C3   115.85  3.000
 YDZ  N7   C4   C3   107.46  3.000
 YDZ  O16  C5   N10  121.06  3.000
 YDZ  N10  C5   C4   119.03  3.000
 YDZ  O16  C5   C4   119.91  3.000
 YDZ  C9   C6   N2   117.89  3.000
 YDZ  C9   C6   N1   122.81  3.000
 YDZ  N2   C6   N1   119.30  3.000
 YDZ  C7   N2   C6   119.18  3.000
 YDZ  H4   C7   N3   116.13  3.000
 YDZ  H4   C7   N2   115.40  3.000
 YDZ  N3   C7   N2   128.48  3.000
 YDZ  C8   N3   C7   111.63  3.000
 YDZ  N5   C8   C9   105.29  3.000
 YDZ  C9   C8   N3   126.56  3.000
 YDZ  N5   C8   N3   128.16  3.000
 YDZ  N4   C9   C8   110.77  3.000
 YDZ  N4   C9   C6   132.96  3.000
 YDZ  C8   C9   C6   116.27  3.000
 YDZ  C10  N4   C9   104.43  3.000
 YDZ  H5   C10  N5   122.30  3.000
 YDZ  H5   C10  N4   124.24  3.000
 YDZ  N5   C10  N4   113.46  3.000
 YDZ  C11  N5   C10  128.95  3.000
 YDZ  C10  N5   C8   106.05  3.000
 YDZ  C11  N5   C8   124.96  3.000
 YDZ  H6   C11  C12  110.58  3.000
 YDZ  H6   C11  O1   110.69  3.000
 YDZ  C12  C11  O1   106.90  3.000
 YDZ  H6   C11  N5   105.82  3.000
 YDZ  C12  C11  N5   113.18  3.000
 YDZ  O1   C11  N5   109.72  3.000
 YDZ  C14  O1   C11  111.67  3.000
 YDZ  H7   C12  C13  112.50  3.000
 YDZ  H7   C12  O2   112.07  3.000
 YDZ  C13  C12  O2   110.59  3.000
 YDZ  H7   C12  C11  111.65  3.000
 YDZ  C13  C12  C11  102.24  3.000
 YDZ  O2   C12  C11  107.26  3.000
 YDZ  H8   O2   C12  107.76  3.000
 YDZ  H9   C13  C14  110.23  3.000
 YDZ  H9   C13  O3   111.03  3.000
 YDZ  C14  C13  O3   111.89  3.000
 YDZ  H9   C13  C12  110.03  3.000
 YDZ  O3   C13  C12  111.65  3.000
 YDZ  C14  C13  C12  101.66  3.000
 YDZ  H10  O3   C13  109.47  3.000
 YDZ  H11  C14  C15  109.64  3.000
 YDZ  H11  C14  C13  109.67  3.000
 YDZ  C15  C14  C13  115.24  3.000
 YDZ  H11  C14  O1   110.18  3.000
 YDZ  C15  C14  O1   106.63  3.000
 YDZ  C13  C14  O1   105.31  3.000
 YDZ  H13  C15  H12  108.69  3.000
 YDZ  H13  C15  O4   109.49  3.000
 YDZ  H12  C15  O4   110.57  3.000
 YDZ  H13  C15  C14  110.81  3.000
 YDZ  H12  C15  C14  110.13  3.000
 YDZ  O4   C15  C14  107.15  3.000
 YDZ  P1   O4   C15  122.14  3.000
 YDZ  O7   P1   O6   105.39  3.000
 YDZ  O6   P1   O5   117.30  3.000
 YDZ  O7   P1   O5   111.36  3.000
 YDZ  O6   P1   O4   102.89  3.000
 YDZ  O7   P1   O4    98.43  3.000
 YDZ  O5   P1   O4   119.09  3.000
 YDZ  H14  O6   P1   114.95  3.000
 YDZ  P2   O7   P1   128.13  3.000
 YDZ  O9   P2   S1    97.82  3.000
 YDZ  S1   P2   O8   116.91  3.000
 YDZ  O9   P2   O8   117.47  3.000
 YDZ  O8   P2   O7   114.90  3.000
 YDZ  S1   P2   O7   107.47  3.000
 YDZ  O9   P2   O7    99.72  3.000
 YDZ  H15  S1   P2    93.88  3.000
 YDZ  P3   O9   P2   133.91  3.000
 YDZ  O12  P3   O11  113.03  3.000
 YDZ  O12  P3   O10  108.45  3.000
 YDZ  O11  P3   O10  118.67  3.000
 YDZ  O10  P3   O9    99.93  3.000
 YDZ  O12  P3   O9   100.49  3.000
 YDZ  O11  P3   O9   114.07  3.000
 YDZ  H16  O10  P3   115.17  3.000
 YDZ  C16  O12  P3   126.76  3.000
 YDZ  H18  C16  H17  107.89  3.000
 YDZ  H18  C16  C17  110.68  3.000
 YDZ  H17  C16  C17  109.71  3.000
 YDZ  H18  C16  O12  104.73  3.000
 YDZ  H17  C16  O12  110.13  3.000
 YDZ  C17  C16  O12  113.47  3.000
 YDZ  H19  C17  C18  110.55  3.000
 YDZ  H19  C17  O13  107.59  3.000
 YDZ  C18  C17  O13  106.21  3.000
 YDZ  H19  C17  C16  110.54  3.000
 YDZ  O13  C17  C16  106.35  3.000
 YDZ  C18  C17  C16  115.17  3.000
 YDZ  C21  O13  C17  110.22  3.000
 YDZ  H20  C18  C19  112.13  3.000
 YDZ  H20  C18  O14  112.25  3.000
 YDZ  C19  C18  O14  107.31  3.000
 YDZ  H20  C18  C17  111.63  3.000
 YDZ  C19  C18  C17  100.63  3.000
 YDZ  O14  C18  C17  112.26  3.000
 YDZ  H21  O14  C18  109.57  3.000
 YDZ  H22  C19  C21  109.60  3.000
 YDZ  H22  C19  O15  111.16  3.000
 YDZ  C21  C19  O15  109.53  3.000
 YDZ  H22  C19  C18  107.97  3.000
 YDZ  C21  C19  C18  100.66  3.000
 YDZ  O15  C19  C18  117.31  3.000
 YDZ  C20  O15  C19  113.96  3.000
 YDZ  H25  C20  H24  108.41  3.000
 YDZ  H25  C20  H23  108.42  3.000
 YDZ  H24  C20  H23  108.58  3.000
 YDZ  H25  C20  O15  112.27  3.000
 YDZ  H24  C20  O15  111.66  3.000
 YDZ  H23  C20  O15  107.38  3.000
 YDZ  H26  C21  N6   105.33  3.000
 YDZ  H26  C21  C19  110.76  3.000
 YDZ  N6   C21  C19  113.50  3.000
 YDZ  H26  C21  O13  112.20  3.000
 YDZ  N6   C21  O13  109.15  3.000
 YDZ  C19  C21  O13  106.02  3.000
 YDZ  C21  N6   C3   125.56  3.000
 YDZ  C3   N6   C2   108.02  3.000
 YDZ  C21  N6   C2   126.41  3.000
 YDZ  C22  N7   C4   126.59  3.000
 YDZ  C4   N7   C2   107.82  3.000
 YDZ  C22  N7   C2   125.60  3.000
 YDZ  H29  C22  H28  109.56  3.000
 YDZ  H29  C22  H27  109.49  3.000
 YDZ  H28  C22  H27  110.00  3.000
 YDZ  H29  C22  N7   108.67  3.000
 YDZ  H28  C22  N7   109.59  3.000
 YDZ  H27  C22  N7   109.50  3.000
 YDZ  C3   N8   C1   112.83  3.000
 YDZ  H31  N9   H30  118.92  3.000
 YDZ  H31  N9   C1   120.46  3.000
 YDZ  H30  N9   C1   120.62  3.000
 YDZ  C5   N10  C1   119.85  3.000
 YDZ  H32  O16  C5   110.13  3.000
 YDZ  H3   N1   H2   118.39  3.000
 YDZ  H3   N1   C6   121.26  3.000
 YDZ  H2   N1   C6   120.33  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
 YDZ  CONST_01  C4   C5   N10  C1      0.00   0.0  0
 YDZ  CONST_02  N6   C3   N8   C1    180.00   0.0  0
 YDZ  CONST_03  C4   C3   N8   C1      0.00   0.0  0
 YDZ  CONST_04  C5   C4   N7   C2    180.00   0.0  0
 YDZ  CONST_05  C3   C4   N7   C2      0.00   0.0  0
 YDZ  CONST_06  C4   C3   N6   C2      0.00   0.0  0
 YDZ  CONST_07  N8   C3   N6   C2    180.00   0.0  0
 YDZ  CONST_08  N7   C2   N6   C3      0.00   0.0  0
 YDZ  CONST_09  N10  C5   C4   C3      0.00   0.0  0
 YDZ  CONST_10  N10  C1   N8   C3      0.00   0.0  0
 YDZ  CONST_11  N6   C2   N7   C4      0.00   0.0  0
 YDZ  CONST_12  N6   C3   C4   C5    180.00   0.0  0
 YDZ  CONST_13  N8   C3   C4   C5      0.00   0.0  0
 YDZ  CONST_14  N8   C1   N10  C5      0.00   0.0  0
 YDZ  CONST_15  N3   C7   N2   C6      0.00   0.0  0
 YDZ  CONST_16  N3   C8   C9   C6      0.00   0.0  0
 YDZ  CONST_17  N5   C8   C9   C6    180.00   0.0  0
 YDZ  CONST_18  C10  N4   C9   C6    180.00   0.0  0
 YDZ  CONST_19  C8   N3   C7   N2      0.00   0.0  0
 YDZ  CONST_20  C8   C9   C6   N2      0.00   0.0  0
 YDZ  CONST_21  N4   C9   C6   N2    180.00   0.0  0
 YDZ  CONST_22  N5   C8   N3   C7    180.00   0.0  0
 YDZ  CONST_23  C9   C8   N3   C7      0.00   0.0  0
 YDZ  CONST_24  C9   C6   N2   C7      0.00   0.0  0
 YDZ  CONST_25  C10  N5   C8   N3    180.00   0.0  0
 YDZ  CONST_26  N4   C9   C8   N3    180.00   0.0  0
 YDZ  CONST_27  N4   C10  N5   C8      0.00   0.0  0
 YDZ  CONST_28  C10  N4   C9   C8      0.00   0.0  0
 YDZ  CONST_29  C10  N5   C8   C9      0.00   0.0  0
 YDZ  CONST_30  N5   C10  N4   C9      0.00   0.0  0
 YDZ  CONST_31  N5   C8   C9   N4      0.00   0.0  0
 YDZ  CONST_32  N7   C4   C3   N6      0.00   0.0  0
 YDZ  CONST_33  N10  C5   C4   N7    180.00   0.0  0
 YDZ  CONST_34  N8   C3   C4   N7    180.00   0.0  0
 YDZ  CONST_35  C21  N6   C3   C4    180.00   0.0  0
 YDZ  CONST_36  C11  N5   C8   N3      0.00   0.0  0
 YDZ  CONST_37  C11  N5   C8   C9    180.00   0.0  0
 YDZ  CONST_38  C11  N5   C10  N4    180.00   0.0  0
 YDZ  CONST_39  N7   C2   N6   C21   180.00   0.0  0
 YDZ  CONST_40  N8   C3   N6   C21     0.00   0.0  0
 YDZ  CONST_41  O16  C5   N10  C1    180.00   0.0  0
 YDZ  CONST_42  C22  N7   C4   C3    180.00   0.0  0
 YDZ  CONST_43  O16  C5   C4   C3    180.00   0.0  0
 YDZ  CONST_44  N9   C1   N8   C3    180.00   0.0  0
 YDZ  CONST_45  C22  N7   C4   C5      0.00   0.0  0
 YDZ  CONST_46  N9   C1   N10  C5    180.00   0.0  0
 YDZ  CONST_47  C7   N2   C6   N1    180.00   0.0  0
 YDZ  CONST_48  C8   C9   C6   N1    180.00   0.0  0
 YDZ  CONST_49  N4   C9   C6   N1      0.00   0.0  0
 YDZ  CONST_50  C22  N7   C2   N6    180.00   0.0  0
 YDZ  CONST_51  O16  C5   C4   N7      0.00   0.0  0
 YDZ  CONST_52  H1   C2   N6   C3    180.00   0.0  0
 YDZ  CONST_53  H1   C2   N7   C4    180.00   0.0  0
 YDZ  CONST_54  H4   C7   N2   C6    180.00   0.0  0
 YDZ  CONST_55  H4   C7   N3   C8    180.00   0.0  0
 YDZ  CONST_56  H5   C10  N5   C8    180.00   0.0  0
 YDZ  CONST_57  H5   C10  N4   C9    180.00   0.0  0
 YDZ  CONST_58  H5   C10  N5   C11     0.00   0.0  0
 YDZ  CONST_59  H1   C2   N6   C21     0.00   0.0  0
 YDZ  CONST_60  H2   N1   C6   N2      0.00   0.0  0
 YDZ  CONST_61  H3   N1   C6   N2    180.00   0.0  0
 YDZ  CONST_62  H2   N1   C6   C9    180.00   0.0  0
 YDZ  CONST_63  H3   N1   C6   C9      0.00   0.0  0
 YDZ  CONST_64  H30  N9   C1   N8    180.00   0.0  0
 YDZ  CONST_65  H31  N9   C1   N8      0.00   0.0  0
 YDZ  CONST_66  H30  N9   C1   N10     0.00   0.0  0
 YDZ  CONST_67  H31  N9   C1   N10   180.00   0.0  0
 YDZ  Var_01    H27  C22  N7   C2    120.30  30.0  2
 YDZ  Var_02    H28  C22  N7   C2   -118.95  30.0  2
 YDZ  Var_03    H29  C22  N7   C2      0.74  30.0  2
 YDZ  Var_04    H27  C22  N7   C4    -59.79  30.0  2
 YDZ  Var_05    H28  C22  N7   C4     60.95  30.0  2
 YDZ  Var_06    H29  C22  N7   C4   -179.35  30.0  2
 YDZ  Var_07    P1   O4   C15  C14   163.54  30.0  2
 YDZ  Var_08    C17  C16  O12  P3    -68.58  30.0  3
 YDZ  Var_09    H23  C20  O15  C19  -174.01  30.0  3
 YDZ  Var_10    H24  C20  O15  C19   -55.09  30.0  3
 YDZ  Var_11    H25  C20  O15  C19    66.91  30.0  3
 YDZ  Var_12    O5   P1   O4   C15    65.29  30.0  1
 YDZ  Var_13    O7   P1   O4   C15  -174.45  30.0  1
 YDZ  Var_14    O6   P1   O4   C15   -66.45  30.0  1
 YDZ  Var_15    P2   O7   P1   O4     38.49  30.0  1
 YDZ  Var_16    O9   P2   O7   P1    169.01  30.0  3
 YDZ  Var_17    S1   P2   O7   P1    -89.53  30.0  3
 YDZ  Var_18    O8   P2   O7   P1     42.47  30.0  3
 YDZ  Var_19    P2   O7   P1   O5    164.34  30.0  1
 YDZ  Var_20    P2   O7   P1   O6    -67.46  30.0  1
 YDZ  Var_21    P3   O9   P2   O7    -60.31  30.0  1
 YDZ  Var_22    O11  P3   O9   P2     83.38  30.0  1
 YDZ  Var_23    O12  P3   O9   P2   -155.38  30.0  1
 YDZ  Var_24    O10  P3   O9   P2    -44.33  30.0  1
 YDZ  Var_25    P3   O9   P2   O8     64.47  30.0  1
 YDZ  Var_26    P3   O9   P2   S1   -169.64  30.0  1
 YDZ  Var_27    C16  O12  P3   O9     81.18  30.0  2
 YDZ  Var_28    C16  O12  P3   O10   -23.10  30.0  2
 YDZ  Var_29    C16  O12  P3   O11  -156.85  30.0  2
 YDZ  Var_30    H12  C15  O4   P1     43.51  30.0  3
 YDZ  Var_31    H13  C15  O4   P1    -76.22  30.0  3
 YDZ  Var_32    H17  C16  O12  P3     54.84  30.0  3
 YDZ  Var_33    H18  C16  O12  P3    170.60  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
 YDZ  chir_01  C11  O1   N5   C12  negativ
 YDZ  chir_02  C12  O2   C11  C13  negativ
 YDZ  chir_03  C13  O3   C14  C12  positiv
 YDZ  chir_04  C14  O1   C13  C15  negativ
 YDZ  chir_08  C17  C16  C18  O13  positiv
 YDZ  chir_09  C18  O14  C19  C17  negativ
 YDZ  chir_10  C19  O15  C21  C18  negativ
 YDZ  chir_11  C21  O13  N6   C19  negativ
 YDZ  chir_12  P1   O7   O6   O4   both
 YDZ  chir_13  P3   O12  O9   O10  both

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
 YDZ  plan-1  C1   0.020
 YDZ  plan-1  N9   0.020
 YDZ  plan-1  H30  0.020
 YDZ  plan-1  H31  0.020
 YDZ  plan-2  C1   0.020
 YDZ  plan-2  C2   0.020
 YDZ  plan-2  C3   0.020
 YDZ  plan-2  C4   0.020
 YDZ  plan-2  C5   0.020
 YDZ  plan-2  C21  0.020
 YDZ  plan-2  N6   0.020
 YDZ  plan-2  N7   0.020
 YDZ  plan-2  C22  0.020
 YDZ  plan-2  N8   0.020
 YDZ  plan-2  N9   0.020
 YDZ  plan-2  N10  0.020
 YDZ  plan-2  O16  0.020
 YDZ  plan-2  H1   0.020
 YDZ  plan-3  C6   0.020
 YDZ  plan-3  N2   0.020
 YDZ  plan-3  C7   0.020
 YDZ  plan-3  N3   0.020
 YDZ  plan-3  C8   0.020
 YDZ  plan-3  C9   0.020
 YDZ  plan-3  N4   0.020
 YDZ  plan-3  C10  0.020
 YDZ  plan-3  N5   0.020
 YDZ  plan-3  C11  0.020
 YDZ  plan-3  H5   0.020
 YDZ  plan-3  H4   0.020
 YDZ  plan-3  N1   0.020
 YDZ  plan-4  C6   0.020
 YDZ  plan-4  H2   0.020
 YDZ  plan-4  H3   0.020
 YDZ  plan-4  N1   0.020

