# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 30 06:59:52 2022
#   Inital geometry file: a 280 line input string
#   Ligand name: [(2~{R},3~{R},4~{R},5~{R})-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-[[[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@H](O[P](O)(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5CN(C)C6=C5N=C(N)NC6=O)O[C@H]1N7CNc8c(N)ncnc78
#
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
 YG4  YG4  '[(2~{R},3~{R},4~{R},5~{R})-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-[[[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate'  ligand  114  72  .  2022-03-30  2022-03-30
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YG4
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
 YG4  C1   C  CH1    0   0.137   92.2792  -29.5549  47.1288
 YG4  C2   C  CR6    0   0.683   88.4389  -30.9260  48.1122
 YG4  C3   C  CH1    0  -0.035   93.7599  -29.7787  46.8017
 YG4  C4   C  CH1    0  -0.011   94.0869  -28.5880  45.8983
 YG4  C5   C  CR6    0   0.509   90.0959  -30.5635  46.6661
 YG4  C6   C  CH1    0   0.011   93.1917  -27.4858  46.4884
 YG4  C7   C  CR6    0   0.002   89.3554  -30.9062  45.5621
 YG4  C8   C  CH2    0  -0.182   92.6554  -26.4870  45.4759
 YG4  C9   C  CR6    0   0.483   88.0348  -31.3581  45.7290
 YG4  C10  C  CH2    0  -0.119   91.3739  -30.1511  44.8274
 YG4  C12  C  CH2    0  -0.186   96.2518  -27.4925  38.0549
 YG4  C13  C  CH1    0   0.034   95.4251  -26.7377  37.0406
 YG4  C14  C  CH1    0   0.001   96.1600  -25.6915  36.2079
 YG4  C15  C  CH1    0  -0.046   95.0131  -24.7729  35.7869
 YG4  C16  C  CH1    0   0.195   94.1663  -24.7725  37.0673
 YG4  C17  C  CH2    0  -0.150   94.5905  -23.9038  39.4321
 YG4  C18  C  CR56   0   0.049   94.2219  -21.7218  38.9421
 YG4  C19  C  CR6    0   0.451   93.7962  -20.4083  38.9243
 YG4  C20  C  CR16   0   0.026   93.3439  -20.6614  36.6976
 YG4  C21  C  CR56   0   0.501   94.1672  -22.4318  37.7519
 YG4  C23  C  CH2    0  -0.194   97.7802  -23.7675  33.5404
 YG4  C24  C  CH1    0   0.004   97.7743  -22.2638  33.7028
 YG4  C25  C  CH1    0  -0.023   99.1617  -21.6309  33.8034
 YG4  C26  C  CH1    0  -0.053   98.9014  -20.3531  34.6219
 YG4  C27  C  CH1    0   0.187   97.7458  -20.8327  35.5316
 YG4  C28  C  CR6    0   0.738   95.9460  -19.2399  34.9496
 YG4  C29  C  CR6    0   0.569   95.2516  -17.5526  36.6354
 YG4  C30  C  CR16   0  -0.492   96.1653  -18.1837  37.5540
 YG4  C31  C  CR16   0   0.088   96.8766  -19.2455  37.1504
 YG4  N1   N  NR16   0  -0.718   87.6433  -31.2992  47.0838
 YG4  N2   N  NH2    0  -0.829   87.9342  -30.9770  49.3559
 YG4  N3   N  N      0  -0.522   89.6875  -30.5549  47.9377
 YG4  N4   N  NT     0  -0.499   90.1760  -30.8775  44.4095
 YG4  N5   N  NT     0  -0.543   91.3777  -30.2766  46.2810
 YG4  N6   N  NR5    0  -0.548   94.5931  -23.7125  37.9675
 YG4  N7   N  NR15   0  -0.680   94.6761  -22.5538  39.9881
 YG4  N8   N  NH2    0  -0.831   93.8402  -19.5991  40.0101
 YG4  N9   N  N      0  -0.463   93.3479  -19.8881  37.7608
 YG4  N10  N  N      0  -0.472   93.7337  -21.9330  36.6020
 YG4  N11  N  NR6    0  -0.557   96.8010  -19.7788  35.8913
 YG4  N12  N  NR16   0  -0.734   95.2231  -18.1610  35.3888
 YG4  O1   O  OH1    0  -0.663   94.5444  -29.6688  47.9617
 YG4  O2   O  OH1    0  -0.708   95.4391  -28.2891  45.8715
 YG4  O3   O  O2     0  -0.506   92.0728  -28.1544  47.0574
 YG4  O4   O  O2     0  -0.618   93.7364  -25.8013  44.8793
 YG4  O9   O  O      0  -0.769   94.4442  -29.1538  41.9246
 YG4  O10  O  OP    -1  -0.805   95.9897  -27.6802  43.4104
 YG4  O11  O  O2     0  -0.749   95.5785  -27.0610  40.9708
 YG4  O12  O  O      0  -0.792   97.7066  -28.4299  40.5626
 YG4  O13  O  OP    -1  -0.779   97.8598  -25.8788  41.1263
 YG4  O14  O  O2     0  -0.616   96.8982  -26.6025  38.9353
 YG4  O15  O  O2     0  -0.504   94.3779  -26.0157  37.6791
 YG4  O16  O  O2     0  -0.631   96.8324  -26.2742  35.1286
 YG4  O17  O  O2     0  -0.491   94.3335  -25.3731  34.7197
 YG4  O18  O  O      0  -0.781   98.7268  -26.6791  33.5662
 YG4  O19  O  OP    -1  -0.779   99.2236  -26.2145  36.0986
 YG4  O20  O  O2     0  -0.623   98.4327  -24.3518  34.6437
 YG4  O21  O  O2     0  -0.490   97.1177  -21.9107  34.9108
 YG4  O22  O  OH1    0  -0.653   99.6760  -21.4282  32.5212
 YG4  O23  O  OH1    0  -0.645   98.6398  -19.2152  33.8619
 YG4  O24  O  O      0  -0.475   95.8207  -19.6713  33.8221
 YG4  O25  O  O      0  -0.456   94.5585  -16.5807  36.8660
 YG4  P1   P  P      0   1.366   93.6279  -25.3659  43.2996
 YG4  P2   P  P      0   1.397   94.9832  -27.8110  42.2913
 YG4  P3   P  P      0   1.380   97.1630  -27.0381  40.4962
 YG4  P4   P  P      0   1.360   98.4324  -25.9828  34.8536
 YG4  H1   H  HCH1   0   0.257   92.0593  -29.8898  48.1454
 YG4  H2   H  HCH1   0   0.240   93.9184  -30.7411  46.2991
 YG4  H3   H  HCH1   0   0.216   93.7155  -28.8298  44.8916
 YG4  H4   H  HCH1   0   0.218   93.7465  -26.9550  47.2741
 YG4  H5   H  HCH2   0   0.220   91.9861  -25.7759  45.9731
 YG4  H6   H  HCH2   0   0.205   92.0519  -27.0297  44.7392
 YG4  H7   H  HCH2   0   0.247   92.2744  -30.5800  44.3811
 YG4  H8   H  HCH2   0   0.212   91.3168  -29.0893  44.5250
 YG4  H9   H  HCH3   0   0.250   88.7408  -30.9408  42.8938
 YG4  H10  H  HCH3   0   0.202   89.2917  -29.3003  43.2845
 YG4  H11  H  HCH3   0   0.241   90.3415  -30.4115  42.3896
 YG4  H12  H  HCH2   0   0.224   95.5965  -28.1942  38.5822
 YG4  H13  H  HCH2   0   0.217   96.9829  -28.0977  37.5072
 YG4  H14  H  HCH1   0   0.226   94.9942  -27.4901  36.3653
 YG4  H15  H  HCH1   0   0.243   96.8298  -25.1182  36.8579
 YG4  H16  H  HCH1   0   0.260   95.3565  -23.7665  35.5263
 YG4  H17  H  HCH1   0   0.245   93.0941  -24.6645  36.8507
 YG4  H18  H  HCH2   0   0.223   93.6575  -24.3830  39.7530
 YG4  H19  H  HCH2   0   0.259   95.4258  -24.5093  39.7657
 YG4  H20  H  HCR6   0   0.247   92.9689  -20.2127  35.7832
 YG4  H21  H  HCH3   0   0.232   93.0538  -25.0568  33.1867
 YG4  H22  H  HCH3   0   0.208   92.6748  -24.1013  34.6278
 YG4  H23  H  HCH3   0   0.207   94.0436  -23.6446  33.6029
 YG4  H24  H  HCH2   0   0.233   96.7485  -24.1246  33.4437
 YG4  H25  H  HCH2   0   0.227   98.2869  -24.0033  32.5976
 YG4  H26  H  HCH1   0   0.234   97.2400  -21.8377  32.8420
 YG4  H27  H  HCH1   0   0.241   99.8085  -22.2834  34.4032
 YG4  H28  H  HCH1   0   0.266   99.7576  -20.0986  35.2499
 YG4  H29  H  HCH1   0   0.271   98.1639  -21.1697  36.4850
 YG4  H30  H  HCR6   0   0.286   96.2509  -17.8161  38.5644
 YG4  H31  H  HCR6   0   0.323   97.5618  -19.7453  37.8212
 YG4  H32  H  HNR6   0   0.419   86.6954  -31.5980  47.2759
 YG4  H33  H  HNH2   0   0.408   88.4742  -30.5481  50.0886
 YG4  H34  H  HNH2   0   0.411   86.9413  -31.0312  49.5097
 YG4  H35  H  HNR5   0   0.374   95.6281  -22.3318  40.2568
 YG4  H36  H  HNH2   0   0.387   93.2861  -18.7593  39.9751
 YG4  H37  H  HNH2   0   0.391   93.8981  -20.0335  40.9169
 YG4  H38  H  HNR6   0   0.420   94.5867  -17.7684  34.7056
 YG4  H39  H  HOH1   0   0.452   94.3620  -30.4275  48.5248
 YG4  H40  H  HOH1   0   0.456   95.6674  -28.0144  44.9463
 YG4  H45  H  HOH1   0   0.458  100.6064  -21.1933  32.5928
 YG4  H46  H  HOH1   0   0.450   98.0125  -19.4190  33.1589
 YG4  C11  C  CH3    0  -0.543   89.6038  -30.3499  43.1898
 YG4  C22  C  CH3    0  -0.403   93.4894  -24.4965  34.0128
 YG4  O5   O  O      0  -0.502   87.2321  -31.7616  44.8897
 YG4  O6   O  OP    -1  -0.787   92.2528  -24.8545  43.0092
 YG4  O7   O  O      0  -0.781   94.8540  -24.5653  43.0114
 YG4  O8   O  O2     0  -0.746   93.6921  -26.8478  42.5635

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
 YG4  O22  C25  single    1.396  0.020  1.396
 YG4  C23  C24  single    1.512  0.020  1.512
 YG4  C23  O20  single    1.409  0.020  1.409
 YG4  C24  C25  single    1.528  0.020  1.528
 YG4  C24  O21  single    1.420  0.020  1.420
 YG4  C25  C26  single    1.540  0.020  1.540
 YG4  C22  O17  single    1.407  0.020  1.407
 YG4  O18  P4   deloc     1.493  0.020  1.493
 YG4  O23  C26  single    1.393  0.020  1.393
 YG4  O17  C15  single    1.400  0.020  1.400
 YG4  O20  P4   single    1.644  0.020  1.644
 YG4  O21  C27  single    1.394  0.020  1.394
 YG4  C26  C27  single    1.547  0.020  1.547
 YG4  P4   O16  single    1.649  0.020  1.649
 YG4  P4   O19  deloc     1.493  0.020  1.493
 YG4  O16  C14  single    1.399  0.020  1.399
 YG4  O24  C28  double    1.214  0.020  1.214
 YG4  C27  N11  single    1.460  0.020  1.460
 YG4  C15  C14  single    1.529  0.020  1.529
 YG4  C15  C16  single    1.535  0.020  1.535
 YG4  C14  C13  single    1.526  0.020  1.526
 YG4  C28  N11  single    1.381  0.020  1.381
 YG4  C28  N12  single    1.371  0.020  1.371
 YG4  C13  O15  single    1.423  0.020  1.423
 YG4  C13  C12  single    1.511  0.020  1.511
 YG4  N11  C31  single    1.370  0.020  1.370
 YG4  N10  C20  aromatic  1.333  0.020  1.333
 YG4  N10  C21  aromatic  1.326  0.020  1.326
 YG4  C16  O15  single    1.402  0.020  1.402
 YG4  C16  N6   single    1.455  0.020  1.455
 YG4  C20  N9   aromatic  1.315  0.020  1.315
 YG4  C12  O14  single    1.409  0.020  1.409
 YG4  N12  C29  single    1.387  0.020  1.387
 YG4  C21  N6   single    1.367  0.020  1.367
 YG4  C21  C18  aromatic  1.387  0.020  1.387
 YG4  N6   C17  single    1.477  0.020  1.477
 YG4  C31  C30  double    1.340  0.020  1.340
 YG4  N9   C19  aromatic  1.351  0.020  1.351
 YG4  O14  P3   single    1.642  0.020  1.642
 YG4  C29  C30  single    1.441  0.020  1.441
 YG4  C29  O25  double    1.216  0.020  1.216
 YG4  C18  C19  aromatic  1.381  0.020  1.381
 YG4  C18  N7   single    1.412  0.020  1.412
 YG4  C19  N8   single    1.355  0.020  1.355
 YG4  C17  N7   single    1.463  0.020  1.463
 YG4  O12  P3   deloc     1.496  0.020  1.496
 YG4  P3   O11  single    1.654  0.020  1.654
 YG4  P3   O13  deloc     1.492  0.020  1.492
 YG4  O11  P2   single    1.631  0.020  1.631
 YG4  O9   P2   deloc     1.493  0.020  1.493
 YG4  P2   O8   single    1.634  0.020  1.634
 YG4  P2   O10  deloc     1.511  0.020  1.511
 YG4  O7   P1   deloc     1.492  0.020  1.492
 YG4  O8   P1   single    1.656  0.020  1.656
 YG4  O6   P1   deloc     1.496  0.020  1.496
 YG4  P1   O4   single    1.642  0.020  1.642
 YG4  C11  N4   single    1.447  0.020  1.447
 YG4  O4   C8   single    1.412  0.020  1.412
 YG4  C8   C6   single    1.520  0.020  1.520
 YG4  N4   C10  single    1.462  0.020  1.462
 YG4  N4   C7   single    1.415  0.020  1.415
 YG4  C10  N5   single    1.459  0.020  1.459
 YG4  O5   C9   double    1.229  0.020  1.229
 YG4  C4   O2   single    1.385  0.020  1.385
 YG4  C4   C6   single    1.538  0.020  1.538
 YG4  C4   C3   single    1.530  0.020  1.530
 YG4  C6   O3   single    1.422  0.020  1.422
 YG4  C7   C9   single    1.406  0.020  1.406
 YG4  C7   C5   double    1.373  0.020  1.373
 YG4  C9   N1   single    1.411  0.020  1.411
 YG4  N5   C1   single    1.433  0.020  1.433
 YG4  N5   C5   single    1.369  0.020  1.369
 YG4  C3   C1   single    1.533  0.020  1.533
 YG4  C3   O1   single    1.405  0.020  1.405
 YG4  C1   O3   single    1.417  0.020  1.417
 YG4  C5   N3   single    1.336  0.020  1.336
 YG4  N1   C2   single    1.353  0.020  1.353
 YG4  N3   C2   double    1.314  0.020  1.314
 YG4  C2   N2   single    1.343  0.020  1.343
 YG4  C1   H1   single    0.970  0.020  1.090
 YG4  C3   H2   single    0.970  0.020  1.090
 YG4  C4   H3   single    0.970  0.020  1.090
 YG4  C6   H4   single    0.970  0.020  1.090
 YG4  C8   H5   single    0.970  0.020  1.090
 YG4  C8   H6   single    0.970  0.020  1.090
 YG4  C10  H7   single    0.970  0.020  1.090
 YG4  C10  H8   single    0.970  0.020  1.090
 YG4  C11  H9   single    0.970  0.020  1.090
 YG4  C11  H10  single    0.970  0.020  1.090
 YG4  C11  H11  single    0.970  0.020  1.090
 YG4  C12  H12  single    0.970  0.020  1.090
 YG4  C12  H13  single    0.970  0.020  1.090
 YG4  C13  H14  single    0.970  0.020  1.090
 YG4  C14  H15  single    0.970  0.020  1.090
 YG4  C15  H16  single    0.970  0.020  1.090
 YG4  C16  H17  single    0.970  0.020  1.090
 YG4  C17  H18  single    0.970  0.020  1.090
 YG4  C17  H19  single    0.970  0.020  1.090
 YG4  C20  H20  single    0.930  0.020  1.080
 YG4  C22  H21  single    0.970  0.020  1.090
 YG4  C22  H22  single    0.970  0.020  1.090
 YG4  C22  H23  single    0.970  0.020  1.090
 YG4  C23  H24  single    0.970  0.020  1.090
 YG4  C23  H25  single    0.970  0.020  1.090
 YG4  C24  H26  single    0.970  0.020  1.090
 YG4  C25  H27  single    0.970  0.020  1.090
 YG4  C26  H28  single    0.970  0.020  1.090
 YG4  C27  H29  single    0.970  0.020  1.090
 YG4  C30  H30  single    0.930  0.020  1.080
 YG4  C31  H31  single    0.930  0.020  1.080
 YG4  N1   H32  single    0.860  0.020  1.020
 YG4  N2   H33  single    0.890  0.020  1.040
 YG4  N2   H34  single    0.890  0.020  1.040
 YG4  N7   H35  single    0.890  0.020  1.040
 YG4  N8   H36  single    0.890  0.020  1.040
 YG4  N8   H37  single    0.890  0.020  1.040
 YG4  N12  H38  single    0.860  0.020  1.020
 YG4  O1   H39  single    0.850  0.020  0.980
 YG4  O2   H40  single    0.850  0.020  0.980
 YG4  O22  H45  single    0.850  0.020  0.980
 YG4  O23  H46  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
 YG4  H1   C1   O3   108.68  3.000
 YG4  H1   C1   N5   105.64  3.000
 YG4  O3   C1   N5   112.11  3.000
 YG4  H1   C1   C3   110.38  3.000
 YG4  O3   C1   C3   105.91  3.000
 YG4  N5   C1   C3   114.08  3.000
 YG4  N3   C2   N2   119.39  3.000
 YG4  N2   C2   N1   118.20  3.000
 YG4  N3   C2   N1   122.39  3.000
 YG4  H2   C3   O1   111.48  3.000
 YG4  H2   C3   C4   112.41  3.000
 YG4  O1   C3   C4   107.90  3.000
 YG4  H2   C3   C1   111.43  3.000
 YG4  O1   C3   C1   110.60  3.000
 YG4  C4   C3   C1   102.64  3.000
 YG4  H3   C4   O2   111.06  3.000
 YG4  H3   C4   C6   108.20  3.000
 YG4  O2   C4   C6   114.90  3.000
 YG4  H3   C4   C3   107.29  3.000
 YG4  C6   C4   C3   101.94  3.000
 YG4  O2   C4   C3   112.83  3.000
 YG4  N5   C5   N3   123.56  3.000
 YG4  N3   C5   C7   127.04  3.000
 YG4  N5   C5   C7   109.34  3.000
 YG4  H4   C6   O3   109.77  3.000
 YG4  H4   C6   C8   109.71  3.000
 YG4  O3   C6   C8   107.33  3.000
 YG4  H4   C6   C4   109.08  3.000
 YG4  O3   C6   C4   105.93  3.000
 YG4  C8   C6   C4   114.88  3.000
 YG4  N4   C7   C9   130.39  3.000
 YG4  C9   C7   C5   119.44  3.000
 YG4  N4   C7   C5   109.71  3.000
 YG4  H6   C8   H5   106.86  3.000
 YG4  H6   C8   O4   112.21  3.000
 YG4  H5   C8   O4   110.13  3.000
 YG4  H6   C8   C6   108.46  3.000
 YG4  H5   C8   C6   109.85  3.000
 YG4  O4   C8   C6   109.29  3.000
 YG4  O5   C9   N1   119.20  3.000
 YG4  N1   C9   C7   111.17  3.000
 YG4  O5   C9   C7   129.63  3.000
 YG4  H8   C10  H7   107.93  3.000
 YG4  H8   C10  N5   110.81  3.000
 YG4  H7   C10  N5   111.77  3.000
 YG4  H8   C10  N4   110.90  3.000
 YG4  H7   C10  N4   111.31  3.000
 YG4  N5   C10  N4   104.13  3.000
 YG4  H13  C12  H12  106.62  3.000
 YG4  H13  C12  O14  110.80  3.000
 YG4  H12  C12  O14  112.22  3.000
 YG4  H13  C12  C13  107.79  3.000
 YG4  H12  C12  C13  108.42  3.000
 YG4  O14  C12  C13  110.79  3.000
 YG4  H14  C13  O15  109.54  3.000
 YG4  H14  C13  C14  108.84  3.000
 YG4  O15  C13  C14  104.56  3.000
 YG4  H14  C13  C12  106.56  3.000
 YG4  O15  C13  C12  110.79  3.000
 YG4  C14  C13  C12  116.45  3.000
 YG4  H15  C14  O16  112.46  3.000
 YG4  H15  C14  C15  107.92  3.000
 YG4  O16  C14  C15  113.48  3.000
 YG4  H15  C14  C13  109.24  3.000
 YG4  C15  C14  C13  101.59  3.000
 YG4  O16  C14  C13  111.53  3.000
 YG4  H16  C15  O17  111.40  3.000
 YG4  H16  C15  C16  111.80  3.000
 YG4  O17  C15  C16  111.60  3.000
 YG4  H16  C15  C14  112.49  3.000
 YG4  C16  C15  C14  100.62  3.000
 YG4  O17  C15  C14  108.45  3.000
 YG4  H17  C16  O15  108.69  3.000
 YG4  H17  C16  N6   109.67  3.000
 YG4  O15  C16  N6   109.38  3.000
 YG4  H17  C16  C15  111.94  3.000
 YG4  N6   C16  C15  110.76  3.000
 YG4  O15  C16  C15  106.30  3.000
 YG4  H19  C17  H18  108.75  3.000
 YG4  H19  C17  N7   110.70  3.000
 YG4  H18  C17  N7   109.99  3.000
 YG4  H19  C17  N6   112.09  3.000
 YG4  H18  C17  N6   110.37  3.000
 YG4  N7   C17  N6   104.91  3.000
 YG4  N7   C18  C21  110.30  3.000
 YG4  N7   C18  C19  132.02  3.000
 YG4  C21  C18  C19  117.62  3.000
 YG4  N9   C19  N8   118.10  3.000
 YG4  N8   C19  C18  123.21  3.000
 YG4  N9   C19  C18  118.66  3.000
 YG4  H20  C20  N10  115.77  3.000
 YG4  H20  C20  N9   116.05  3.000
 YG4  N10  C20  N9   128.18  3.000
 YG4  N10  C21  N6   126.23  3.000
 YG4  N6   C21  C18  109.39  3.000
 YG4  N10  C21  C18  124.37  3.000
 YG4  H25  C23  H24  106.81  3.000
 YG4  H25  C23  O20  111.74  3.000
 YG4  H24  C23  O20  111.71  3.000
 YG4  H25  C23  C24  107.94  3.000
 YG4  H24  C23  C24  109.25  3.000
 YG4  O20  C23  C24  109.27  3.000
 YG4  H26  C24  O21  110.19  3.000
 YG4  H26  C24  C25  109.41  3.000
 YG4  O21  C24  C25  105.12  3.000
 YG4  H26  C24  C23  107.65  3.000
 YG4  O21  C24  C23  109.91  3.000
 YG4  C25  C24  C23  114.54  3.000
 YG4  H27  C25  O22  111.79  3.000
 YG4  H27  C25  C26  107.62  3.000
 YG4  O22  C25  C26  115.47  3.000
 YG4  H27  C25  C24  108.95  3.000
 YG4  C26  C25  C24  103.02  3.000
 YG4  O22  C25  C24  109.51  3.000
 YG4  H28  C26  O23  105.70  3.000
 YG4  H28  C26  C27  108.65  3.000
 YG4  O23  C26  C27  115.71  3.000
 YG4  H28  C26  C25  111.51  3.000
 YG4  C27  C26  C25  100.47  3.000
 YG4  O23  C26  C25  114.81  3.000
 YG4  H29  C27  O21  108.79  3.000
 YG4  H29  C27  N11  104.77  3.000
 YG4  O21  C27  N11  112.11  3.000
 YG4  H29  C27  C26  108.81  3.000
 YG4  N11  C27  C26  113.85  3.000
 YG4  O21  C27  C26  108.33  3.000
 YG4  O24  C28  N12  121.52  3.000
 YG4  N12  C28  N11  114.52  3.000
 YG4  O24  C28  N11  123.95  3.000
 YG4  O25  C29  N12  120.61  3.000
 YG4  O25  C29  C30  126.20  3.000
 YG4  N12  C29  C30  113.18  3.000
 YG4  H30  C30  C31  120.66  3.000
 YG4  H30  C30  C29  119.88  3.000
 YG4  C31  C30  C29  119.44  3.000
 YG4  H31  C31  N11  115.17  3.000
 YG4  H31  C31  C30  121.05  3.000
 YG4  N11  C31  C30  123.78  3.000
 YG4  H32  N1   C9   115.43  3.000
 YG4  H32  N1   C2   119.20  3.000
 YG4  C9   N1   C2   125.32  3.000
 YG4  H34  N2   H33  116.19  3.000
 YG4  H34  N2   C2   120.95  3.000
 YG4  H33  N2   C2   117.16  3.000
 YG4  C5   N3   C2   114.53  3.000
 YG4  C11  N4   C10  112.57  3.000
 YG4  C10  N4   C7   104.62  3.000
 YG4  C11  N4   C7   117.69  3.000
 YG4  C10  N5   C5   107.21  3.000
 YG4  C5   N5   C1   121.89  3.000
 YG4  C10  N5   C1   123.22  3.000
 YG4  C21  N6   C17  106.09  3.000
 YG4  C17  N6   C16  121.25  3.000
 YG4  C21  N6   C16  119.59  3.000
 YG4  H35  N7   C18  111.69  3.000
 YG4  H35  N7   C17  110.97  3.000
 YG4  C18  N7   C17  104.10  3.000
 YG4  H37  N8   H36  115.01  3.000
 YG4  H37  N8   C19  117.77  3.000
 YG4  H36  N8   C19  116.90  3.000
 YG4  C20  N9   C19  118.09  3.000
 YG4  C21  N10  C20  113.08  3.000
 YG4  C31  N11  C28  120.60  3.000
 YG4  C31  N11  C27  118.15  3.000
 YG4  C28  N11  C27  120.94  3.000
 YG4  H38  N12  C29  116.68  3.000
 YG4  H38  N12  C28  114.85  3.000
 YG4  C29  N12  C28  128.47  3.000
 YG4  H39  O1   C3   108.40  3.000
 YG4  H40  O2   C4   107.61  3.000
 YG4  C6   O3   C1   111.72  3.000
 YG4  P1   O4   C8   118.98  3.000
 YG4  P3   O11  P2   126.03  3.000
 YG4  P3   O14  C12  120.03  3.000
 YG4  C16  O15  C13  111.42  3.000
 YG4  P4   O16  C14  121.42  3.000
 YG4  C22  O17  C15  114.01  3.000
 YG4  P4   O20  C23  120.75  3.000
 YG4  C27  O21  C24  111.29  3.000
 YG4  H45  O22  C25  108.86  3.000
 YG4  H46  O23  C26  110.33  3.000
 YG4  O8   P1   O7   111.25  3.000
 YG4  O8   P1   O6   104.79  3.000
 YG4  O7   P1   O6   122.30  3.000
 YG4  O6   P1   O4   109.77  3.000
 YG4  O8   P1   O4   100.82  3.000
 YG4  O7   P1   O4   105.89  3.000
 YG4  O11  P2   O10  108.46  3.000
 YG4  O10  P2   O9   120.03  3.000
 YG4  O11  P2   O9   110.28  3.000
 YG4  O10  P2   O8   110.61  3.000
 YG4  O9   P2   O8   106.62  3.000
 YG4  O11  P2   O8    98.75  3.000
 YG4  O14  P3   O13  105.70  3.000
 YG4  O13  P3   O12  122.31  3.000
 YG4  O14  P3   O12  110.35  3.000
 YG4  O13  P3   O11  109.69  3.000
 YG4  O12  P3   O11  108.82  3.000
 YG4  O14  P3   O11   97.00  3.000
 YG4  O20  P4   O19  105.09  3.000
 YG4  O19  P4   O18  122.83  3.000
 YG4  O20  P4   O18  110.64  3.000
 YG4  O19  P4   O16  110.34  3.000
 YG4  O20  P4   O16  101.34  3.000
 YG4  O18  P4   O16  104.63  3.000
 YG4  H11  C11  H10  108.02  3.000
 YG4  H11  C11  H9   107.85  3.000
 YG4  H10  C11  H9   108.49  3.000
 YG4  H11  C11  N4   109.31  3.000
 YG4  H10  C11  N4   112.82  3.000
 YG4  H9   C11  N4   110.20  3.000
 YG4  H23  C22  H22  107.81  3.000
 YG4  H23  C22  H21  108.57  3.000
 YG4  H22  C22  H21  108.31  3.000
 YG4  H23  C22  O17  111.64  3.000
 YG4  H22  C22  O17  112.90  3.000
 YG4  H21  C22  O17  107.49  3.000
 YG4  P2   O8   P1   129.23  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
 YG4  CONST_01  C20  N10  C21  C18     0.00   0.0  0
 YG4  CONST_02  C20  N9   C19  C18     0.00   0.0  0
 YG4  CONST_03  N10  C20  N9   C19     0.00   0.0  0
 YG4  CONST_04  N10  C21  C18  C19     0.00   0.0  0
 YG4  CONST_05  N9   C20  N10  C21     0.00   0.0  0
 YG4  CONST_06  N9   C19  C18  C21     0.00   0.0  0
 YG4  CONST_09  C7   C9   N1   C2      0.00   0.0  0
 YG4  CONST_10  C7   C5   N3   C2      0.00   0.0  0
 YG4  CONST_11  N5   C5   N3   C2    180.00   0.0  0
 YG4  CONST_12  N1   C2   N3   C5      0.00   0.0  0
 YG4  CONST_13  C10  N5   C5   C7      0.00   0.0  0
 YG4  CONST_14  N3   C2   N1   C9      0.00   0.0  0
 YG4  CONST_15  N3   C5   N5   C10   180.00   0.0  0
 YG4  CONST_16  N12  C28  N11  C27   180.00   0.0  0
 YG4  CONST_17  C30  C29  N12  C28     0.00   0.0  0
 YG4  CONST_18  N11  C28  N12  C29     0.00   0.0  0
 YG4  CONST_19  N12  C28  N11  C31     0.00   0.0  0
 YG4  CONST_20  N8   C19  N9   C20   180.00   0.0  0
 YG4  CONST_21  N8   C19  C18  C21   180.00   0.0  0
 YG4  CONST_22  N8   C19  C18  N7      0.00   0.0  0
 YG4  CONST_23  O5   C9   N1   C2    180.00   0.0  0
 YG4  CONST_24  N2   C2   N3   C5    180.00   0.0  0
 YG4  CONST_25  N2   C2   N1   C9    180.00   0.0  0
 YG4  CONST_26  O24  C28  N11  C27     0.00   0.0  0
 YG4  CONST_27  O25  C29  N12  C28   180.00   0.0  0
 YG4  CONST_28  O24  C28  N12  C29   180.00   0.0  0
 YG4  CONST_29  O24  C28  N11  C31   180.00   0.0  0
 YG4  CONST_30  H20  C20  N9   C19   180.00   0.0  0
 YG4  CONST_31  H32  N1   C9   C7    180.00   0.0  0
 YG4  CONST_32  H38  N12  C29  C30   180.00   0.0  0
 YG4  CONST_35  H33  N2   C2   N1    180.00   0.0  0
 YG4  Var_01    N10  C21  N6   C16   -22.04  30.0  1
 YG4  Var_02    N7   C17  N6   C16  -163.36  30.0  1
 YG4  Var_03    C21  C18  N7   C17   -13.23  30.0  1
 YG4  Var_04    N6   C17  N7   C18    21.30  30.0  1
 YG4  Var_05    H7   C10  N5   C1     68.69  30.0  1
 YG4  Var_06    H9   C11  N4   C7    -60.43  30.0  3
 YG4  Var_07    O18  P4   O16  C14  -175.18  30.0  1
 YG4  Var_08    H21  C22  O17  C15   177.47  30.0  3
 YG4  Var_09    O7   P1   O4   C8    175.03  30.0  1
 YG4  Var_10    O12  P3   O14  C12    45.66  30.0  3
 YG4  Var_11    H5   C8   O4   P1    -94.01  30.0  3
 YG4  Var_12    H12  C12  O14  P3     25.99  30.0  1
 YG4  Var_13    H24  C23  O20  P4     51.12  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
 YG4  chir_01  C1   N5   C3   O3   negativ
 YG4  chir_02  C3   O1   C4   C1   positiv
 YG4  chir_03  C4   O2   C6   C3   positiv
 YG4  chir_04  C6   O3   C4   C8   negativ
 YG4  chir_05  C13  C14  O15  C12  positiv
 YG4  chir_06  C14  O16  C15  C13  negativ
 YG4  chir_07  C15  O17  C16  C14  negativ
 YG4  chir_08  C16  O15  N6   C15  negativ
 YG4  chir_09  C24  C23  C25  O21  positiv
 YG4  chir_10  C25  O22  C24  C26  positiv
 YG4  chir_11  C26  O23  C25  C27  positiv
 YG4  chir_12  C27  O21  N11  C26  positiv

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
 YG4  plan-1  C1   0.020
 YG4  plan-1  C2   0.020
 YG4  plan-1  C5   0.020
 YG4  plan-1  C7   0.020
 YG4  plan-1  C9   0.020
 YG4  plan-1  C10  0.020
 YG4  plan-1  N1   0.020
 YG4  plan-1  N2   0.020
 YG4  plan-1  N3   0.020
 YG4  plan-1  N4   0.020
 YG4  plan-1  N5   0.020
 YG4  plan-1  H32  0.020
 YG4  plan-1  H33  0.020
 YG4  plan-1  H34  0.020
 YG4  plan-1  C11  0.020
 YG4  plan-1  O5   0.020
 YG4  plan-2  C27  0.020
 YG4  plan-2  C28  0.020
 YG4  plan-2  C29  0.020
 YG4  plan-2  C30  0.020
 YG4  plan-2  C31  0.020
 YG4  plan-2  N11  0.020
 YG4  plan-2  N12  0.020
 YG4  plan-2  O24  0.020
 YG4  plan-2  O25  0.020
 YG4  plan-2  H30  0.020
 YG4  plan-2  H31  0.020
 YG4  plan-2  H38  0.020
 YG4  plan-3  C19  0.020
 YG4  plan-3  N8   0.020
 YG4  plan-3  H36  0.020
 YG4  plan-3  H37  0.020
 YG4  plan-4  C18  0.020
 YG4  plan-4  C19  0.020
 YG4  plan-4  C20  0.020
 YG4  plan-4  C21  0.020
 YG4  plan-4  N6   0.020
 YG4  plan-4  N7   0.020
 YG4  plan-4  N8   0.020
 YG4  plan-4  N9   0.020
 YG4  plan-4  N10  0.020
 YG4  plan-4  H20  0.020

