# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Nov 30 13:41:32 2022
#   Inital geometry file: a 239 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)Cc4cc(O)cc(O)c4
#
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
 YE1  YE1  "[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE"  ligand  102  59  .  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 (reasonable std)
;

data_comp_YE1
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
 YE1  N1A   N  N     0  -0.468  -75.3030  33.1952  -23.9981
 YE1  C2A   C  CR16  0   0.046  -74.7874  34.0858  -24.8413
 YE1  N3A   N  N     0  -0.451  -73.5140  34.3377  -25.0911
 YE1  C4A   C  CR56  0   0.480  -72.7091  33.5652  -24.3680
 YE1  C5A   C  CR56  0   0.028  -73.0966  32.6012  -23.4504
 YE1  C6A   C  CR6   0   0.458  -74.4810  32.4239  -23.2800
 YE1  N6A   N  NH2   0  -0.821  -74.9972  31.5380  -22.4203
 YE1  N7A   N  N     0  -0.484  -71.9986  32.0007  -22.8867
 YE1  C8A   C  CR15  0   0.123  -70.9808  32.5852  -23.4473
 YE1  N9A   N  NR5   0  -0.541  -71.3419  33.5413  -24.3542
 YE1  C1'   C  CH1   0   0.189  -70.4580  34.4117  -25.0833
 YE1  C2'   C  CH1   0   0.006  -69.7277  35.4323  -24.1966
 YE1  O2'   O  OH1   0  -0.642  -70.4663  36.5707  -23.9042
 YE1  C3'   C  CH1   0  -0.086  -68.5077  35.7332  -25.0552
 YE1  O3'   O  O2    0  -0.591  -68.9164  36.6730  -26.0462
 YE1  P3'   P  P     0   1.455  -67.9876  37.8237  -26.6436
 YE1  O7A   O  O     0  -0.682  -68.6586  38.5138  -27.7574
 YE1  O8A   O  OH1   0  -0.744  -66.5737  37.1512  -26.9738
 YE1  O9A   O  OH1   0  -0.741  -67.6462  38.6626  -25.3331
 YE1  C4'   C  CH1   0   0.000  -68.2234  34.3762  -25.7149
 YE1  O4'   O  O2    0  -0.488  -69.4453  33.6431  -25.6674
 YE1  C5'   C  CH2   0  -0.193  -67.1009  33.5756  -25.0957
 YE1  O5'   O  O2    0  -0.580  -67.3452  33.3908  -23.6969
 YE1  P1A   P  P     0   1.494  -66.2232  32.8117  -22.7243
 YE1  O1A   O  OH1   0  -0.727  -66.8220  33.1123  -21.2855
 YE1  O2A   O  O     0  -0.675  -64.8427  33.2372  -22.9992
 YE1  O3A   O  O2    0  -0.701  -66.4803  31.2263  -22.8539
 YE1  P2A   P  P     0   1.485  -65.7789  29.9566  -22.1055
 YE1  O4A   O  OH1   0  -0.723  -64.7558  30.5849  -21.0678
 YE1  O5A   O  O     0  -0.666  -65.2771  28.9950  -23.0974
 YE1  O6A   O  O2    0  -0.576  -66.8824  29.4629  -21.0873
 YE1  C11   C  CT    0  -0.182  -69.1882  28.9716  -20.4927
 YE1  C12   C  CH2   0  -0.142  -68.1070  28.8773  -21.5675
 YE1  C14   C  CH3   0  -0.646  -68.8171  28.0787  -19.3080
 YE1  C13   C  CH3   0  -0.672  -70.4734  28.4517  -21.1441
 YE1  C10   C  CH1   0  -0.010  -69.3264  30.4439  -20.0304
 YE1  O10   O  OH1   0  -0.664  -69.3017  31.2737  -21.1625
 YE1  C9P   C  C     0   0.489  -70.5907  30.6718  -19.1961
 YE1  O9P   O  O     0  -0.493  -70.6229  30.3846  -18.0049
 YE1  N8P   N  NH1   0  -0.647  -71.6228  31.2134  -19.8533
 YE1  C7P   C  CH2   0  -0.282  -72.8856  31.5081  -19.2210
 YE1  C6P   C  CH2   0  -0.598  -73.7662  30.2708  -19.0536
 YE1  C5P   C  C     0   0.563  -75.1116  30.6193  -18.4567
 YE1  O5P   O  O     0  -0.495  -75.2269  31.4656  -17.5803
 YE1  N4P   N  NH1   0  -0.636  -76.1592  29.9336  -18.9486
 YE1  C3P   C  CH2   0  -0.298  -77.4958  30.0531  -18.4159
 YE1  C2P   C  CH2   0  -0.297  -77.6861  29.2132  -17.1508
 YE1  OAD   O  O     0  -0.482  -80.0001  27.7866  -17.8681
 YE1  CAB   C  C     0   0.549  -80.0670  28.6413  -16.9979
 YE1  NAA   N  NH1   0  -0.627  -79.0079  29.3599  -16.5898
 YE1  CAC   C  CH2   0  -0.667  -81.3752  28.9510  -16.2879
 YE1  CAF   C  CR6   0   0.161  -82.4430  29.3187  -17.2812
 YE1  CAG   C  CR16  0  -0.471  -83.3496  28.3643  -17.7213
 YE1  CAE   C  CR16  0  -0.445  -82.4958  30.6170  -17.7760
 YE1  CAJ   C  CR6   0   0.383  -83.4655  30.9574  -18.7160
 YE1  OAL   O  OH1   0  -0.630  -83.5670  32.1987  -19.2297
 YE1  CAI   C  CR16  0  -0.437  -84.3802  30.0092  -19.1620
 YE1  CAH   C  CR6   0   0.385  -84.3179  28.7146  -18.6614
 YE1  OAK   O  OH1   0  -0.630  -85.2252  27.8311  -19.1214
 YE1  HC2   H  HCR6  0   0.253  -75.5092  34.6770  -25.3947
 YE1  HN61  H  HNH2  0   0.401  -75.9882  31.3632  -22.4292
 YE1  HN62  H  HNH2  0   0.417  -74.4104  30.8271  -22.0193
 YE1  HC8   H  HCR5  0   0.301  -69.9468  32.3517  -23.2519
 YE1  H1'   H  HCH1  0   0.267  -71.0739  34.9253  -25.8307
 YE1  H2'   H  HCH1  0   0.263  -69.3805  34.9198  -23.2910
 YE1  HO2'  H  HOH1  0   0.466  -71.0241  36.3901  -23.1412
 YE1  H3'   H  HCH1  0   0.302  -67.6626  36.1068  -24.4725
 YE1  HAO8  H  HOH1  0   0.499  -66.5027  36.7902  -27.8683
 YE1  HAO9  H  HOH1  0   0.502  -67.0546  39.4161  -25.4683
 YE1  H4'   H  HCH1  0   0.282  -67.9353  34.5294  -26.7604
 YE1  H5'1  H  HCH2  0   0.271  -67.0287  32.6050  -25.5923
 YE1  H5'2  H  HCH2  0   0.260  -66.1643  34.1140  -25.2557
 YE1  HAO1  H  HOH1  0   0.510  -66.5278  33.9475  -20.8926
 YE1  HAO4  H  HOH1  0   0.509  -63.8459  30.6550  -21.3907
 YE1  H121  H  HCH2  0   0.254  -68.4354  29.3718  -22.4830
 YE1  H122  H  HCH2  0   0.257  -67.9219  27.8255  -21.7983
 YE1  H141  H  HCH3  0   0.231  -68.6717  27.0517  -19.6468
 YE1  H142  H  HCH3  0   0.234  -67.8963  28.4049  -18.8227
 YE1  H143  H  HCH3  0   0.243  -69.6022  28.0686  -18.5541
 YE1  H131  H  HCH3  0   0.248  -71.2830  28.3699  -20.4183
 YE1  H132  H  HCH3  0   0.237  -70.8139  29.0907  -21.9605
 YE1  H133  H  HCH3  0   0.241  -70.3125  27.4527  -21.5541
 YE1  H10   H  HCH1  0   0.249  -68.4841  30.6685  -19.3647
 YE1  HO10  H  HOH1  0   0.463  -69.0422  32.1610  -20.8955
 YE1  HPN8  H  HNH1  0   0.432  -71.5498  31.3844  -20.8506
 YE1  HC71  H  HCH2  0   0.247  -72.7115  31.9753  -18.2527
 YE1  HC72  H  HCH2  0   0.251  -73.3923  32.2433  -19.8467
 YE1  HC61  H  HCH2  0   0.256  -73.8770  29.7567  -20.0105
 YE1  HC62  H  HCH2  0   0.280  -73.2748  29.5644  -18.3786
 YE1  HPN4  H  HNH1  0   0.403  -75.9899  29.2227  -19.6417
 YE1  HC31  H  HCH2  0   0.246  -77.7111  31.1003  -18.2019
 YE1  HC32  H  HCH2  0   0.257  -78.1963  29.7287  -19.1847
 YE1  HC21  H  HCH2  0   0.247  -77.4988  28.1621  -17.3715
 YE1  HC22  H  HCH2  0   0.258  -76.9657  29.5199  -16.3934
 YE1  HNAA  H  HNH1  0   0.404  -79.1461  30.0783  -15.8980
 YE1  HAC1  H  HCH2  0   0.276  -81.2492  29.7491  -15.5545
 YE1  HAC2  H  HCH2  0   0.289  -81.6679  28.0538  -15.7382
 YE1  HAG   H  HCR6  0   0.261  -83.3063  27.3540  -17.3295
 YE1  HAE   H  HCR6  0   0.261  -81.7875  31.3616  -17.4275
 YE1  HOAL  H  HOH1  0   0.472  -82.8927  32.7744  -18.8518
 YE1  HAI   H  HCR6  0   0.264  -85.1366  30.2782  -19.8894
 YE1  HOAK  H  HOH1  0   0.473  -85.0895  26.9678  -18.7145

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
 YE1  N1A  C2A   aromatic  1.330  0.020  1.330
 YE1  N1A  C6A   aromatic  1.336  0.020  1.336
 YE1  C2A  N3A   aromatic  1.322  0.020  1.322
 YE1  C2A  HC2   single    0.930  0.020  1.080
 YE1  N3A  C4A   aromatic  1.329  0.020  1.329
 YE1  C4A  N9A   aromatic  1.367  0.020  1.367
 YE1  C4A  C5A   aromatic  1.386  0.020  1.386
 YE1  C5A  N7A   aromatic  1.373  0.020  1.373
 YE1  C5A  C6A   aromatic  1.406  0.020  1.406
 YE1  C6A  N6A   single    1.338  0.020  1.338
 YE1  N6A  HN61  single    0.890  0.020  1.040
 YE1  N6A  HN62  single    0.890  0.020  1.040
 YE1  N7A  C8A   aromatic  1.301  0.020  1.301
 YE1  C8A  N9A   aromatic  1.366  0.020  1.366
 YE1  C8A  HC8   single    0.930  0.020  1.080
 YE1  N9A  C1'   single    1.439  0.020  1.439
 YE1  C1'  O4'   single    1.399  0.020  1.399
 YE1  C1'  C2'   single    1.537  0.020  1.537
 YE1  C1'  H1'   single    0.970  0.020  1.090
 YE1  C2'  C3'   single    1.522  0.020  1.522
 YE1  C2'  O2'   single    1.388  0.020  1.388
 YE1  C2'  H2'   single    0.970  0.020  1.090
 YE1  O2'  HO2'  single    0.850  0.020  0.980
 YE1  C3'  O3'   single    1.426  0.020  1.426
 YE1  C3'  C4'   single    1.535  0.020  1.535
 YE1  C3'  H3'   single    0.970  0.020  1.090
 YE1  O3'  P3'   single    1.595  0.020  1.595
 YE1  P3'  O7A   double    1.472  0.020  1.472
 YE1  P3'  O8A   single    1.600  0.020  1.600
 YE1  P3'  O9A   single    1.593  0.020  1.593
 YE1  O8A  HAO8  single    0.850  0.020  0.980
 YE1  O9A  HAO9  single    0.850  0.020  0.980
 YE1  C4'  O4'   single    1.426  0.020  1.426
 YE1  C4'  C5'   single    1.511  0.020  1.511
 YE1  C4'  H4'   single    0.970  0.020  1.090
 YE1  C5'  O5'   single    1.432  0.020  1.432
 YE1  C5'  H5'1  single    0.970  0.020  1.090
 YE1  C5'  H5'2  single    0.970  0.020  1.090
 YE1  O5'  P1A   single    1.594  0.020  1.594
 YE1  P1A  O2A   double    1.470  0.020  1.470
 YE1  P1A  O3A   single    1.611  0.020  1.611
 YE1  P1A  O1A   single    1.587  0.020  1.587
 YE1  O1A  HAO1  single    0.850  0.020  0.980
 YE1  O3A  P2A   single    1.632  0.020  1.632
 YE1  P2A  O5A   double    1.470  0.020  1.470
 YE1  P2A  O4A   single    1.587  0.020  1.587
 YE1  P2A  O6A   single    1.581  0.020  1.581
 YE1  O4A  HAO4  single    0.850  0.020  0.980
 YE1  O6A  C12   single    1.440  0.020  1.440
 YE1  C11  C12   single    1.527  0.020  1.527
 YE1  C11  C13   single    1.532  0.020  1.532
 YE1  C11  C10   single    1.549  0.020  1.549
 YE1  C11  C14   single    1.529  0.020  1.529
 YE1  C12  H121  single    0.970  0.020  1.090
 YE1  C12  H122  single    0.970  0.020  1.090
 YE1  C14  H141  single    0.970  0.020  1.090
 YE1  C14  H142  single    0.970  0.020  1.090
 YE1  C14  H143  single    0.970  0.020  1.090
 YE1  C13  H131  single    0.970  0.020  1.090
 YE1  C13  H132  single    0.970  0.020  1.090
 YE1  C13  H133  single    0.970  0.020  1.090
 YE1  C10  O10   single    1.404  0.020  1.404
 YE1  C10  C9P   single    1.532  0.020  1.532
 YE1  C10  H10   single    0.970  0.020  1.090
 YE1  O10  HO10  single    0.850  0.020  0.980
 YE1  C9P  N8P   single    1.338  0.020  1.338
 YE1  C9P  O9P   double    1.226  0.020  1.226
 YE1  N8P  C7P   single    1.443  0.020  1.443
 YE1  N8P  HPN8  single    0.860  0.020  1.020
 YE1  C7P  C6P   single    1.528  0.020  1.528
 YE1  C7P  HC71  single    0.970  0.020  1.090
 YE1  C7P  HC72  single    0.970  0.020  1.090
 YE1  C6P  C5P   single    1.513  0.020  1.513
 YE1  C6P  HC61  single    0.970  0.020  1.090
 YE1  C6P  HC62  single    0.970  0.020  1.090
 YE1  C5P  N4P   single    1.345  0.020  1.345
 YE1  C5P  O5P   double    1.224  0.020  1.224
 YE1  N4P  C3P   single    1.444  0.020  1.444
 YE1  N4P  HPN4  single    0.860  0.020  1.020
 YE1  C3P  C2P   single    1.530  0.020  1.530
 YE1  C3P  HC31  single    0.970  0.020  1.090
 YE1  C3P  HC32  single    0.970  0.020  1.090
 YE1  C2P  NAA   single    1.443  0.020  1.443
 YE1  C2P  HC21  single    0.970  0.020  1.090
 YE1  C2P  HC22  single    0.970  0.020  1.090
 YE1  OAD  CAB   double    1.221  0.020  1.221
 YE1  CAB  CAC   single    1.520  0.020  1.520
 YE1  CAB  NAA   single    1.343  0.020  1.343
 YE1  NAA  HNAA  single    0.860  0.020  1.020
 YE1  CAC  CAF   single    1.504  0.020  1.504
 YE1  CAC  HAC1  single    0.970  0.020  1.090
 YE1  CAC  HAC2  single    0.970  0.020  1.090
 YE1  CAF  CAE   aromatic  1.390  0.020  1.390
 YE1  CAF  CAG   aromatic  1.388  0.020  1.388
 YE1  CAG  CAH   aromatic  1.394  0.020  1.394
 YE1  CAG  HAG   single    0.930  0.020  1.080
 YE1  CAE  CAJ   aromatic  1.393  0.020  1.393
 YE1  CAE  HAE   single    0.930  0.020  1.080
 YE1  CAJ  OAL   single    1.347  0.020  1.347
 YE1  CAJ  CAI   aromatic  1.391  0.020  1.391
 YE1  OAL  HOAL  single    0.850  0.020  0.980
 YE1  CAI  CAH   aromatic  1.389  0.020  1.389
 YE1  CAI  HAI   single    0.930  0.020  1.080
 YE1  CAH  OAK   single    1.347  0.020  1.347
 YE1  OAK  HOAK  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
 YE1  C6A   N1A  C2A   119.25  3.000
 YE1  HC2   C2A  N3A   116.15  3.000
 YE1  HC2   C2A  N1A   115.49  3.000
 YE1  N3A   C2A  N1A   128.36  3.000
 YE1  C4A   N3A  C2A   111.70  3.000
 YE1  N9A   C4A  C5A   105.11  3.000
 YE1  C5A   C4A  N3A   126.50  3.000
 YE1  N9A   C4A  N3A   128.39  3.000
 YE1  N7A   C5A  C6A   133.06  3.000
 YE1  C6A   C5A  C4A   116.30  3.000
 YE1  N7A   C5A  C4A   110.64  3.000
 YE1  N6A   C6A  C5A   122.76  3.000
 YE1  N6A   C6A  N1A   119.34  3.000
 YE1  C5A   C6A  N1A   117.88  3.000
 YE1  HN62  N6A  HN61  117.10  3.000
 YE1  HN62  N6A  C6A   119.95  3.000
 YE1  HN61  N6A  C6A   119.29  3.000
 YE1  C8A   N7A  C5A   104.62  3.000
 YE1  HC8   C8A  N9A   121.70  3.000
 YE1  HC8   C8A  N7A   125.10  3.000
 YE1  N9A   C8A  N7A   113.18  3.000
 YE1  C1'   N9A  C8A   126.67  3.000
 YE1  C1'   N9A  C4A   126.76  3.000
 YE1  C8A   N9A  C4A   106.45  3.000
 YE1  H1'   C1'  O4'   112.30  3.000
 YE1  H1'   C1'  C2'   110.44  3.000
 YE1  O4'   C1'  C2'   105.17  3.000
 YE1  H1'   C1'  N9A   106.49  3.000
 YE1  C2'   C1'  N9A   113.66  3.000
 YE1  O4'   C1'  N9A   108.90  3.000
 YE1  H2'   C2'  C3'   107.72  3.000
 YE1  H2'   C2'  O2'   112.19  3.000
 YE1  C3'   C2'  O2'   112.53  3.000
 YE1  H2'   C2'  C1'   108.45  3.000
 YE1  O2'   C2'  C1'   114.41  3.000
 YE1  C3'   C2'  C1'   100.77  3.000
 YE1  HO2'  O2'  C2'   108.75  3.000
 YE1  H3'   C3'  C4'   112.85  3.000
 YE1  H3'   C3'  O3'   111.54  3.000
 YE1  C4'   C3'  O3'   109.70  3.000
 YE1  H3'   C3'  C2'   112.76  3.000
 YE1  C4'   C3'  C2'   102.48  3.000
 YE1  O3'   C3'  C2'   107.02  3.000
 YE1  P3'   O3'  C3'   124.68  3.000
 YE1  O9A   P3'  O8A   101.64  3.000
 YE1  O9A   P3'  O7A   118.25  3.000
 YE1  O8A   P3'  O7A   116.34  3.000
 YE1  O9A   P3'  O3'   101.34  3.000
 YE1  O8A   P3'  O3'   106.78  3.000
 YE1  O7A   P3'  O3'   110.86  3.000
 YE1  HAO8  O8A  P3'   114.37  3.000
 YE1  HAO9  O9A  P3'   115.23  3.000
 YE1  H4'   C4'  C5'   105.65  3.000
 YE1  H4'   C4'  O4'   109.22  3.000
 YE1  C5'   C4'  O4'   110.52  3.000
 YE1  H4'   C4'  C3'   109.59  3.000
 YE1  C5'   C4'  C3'   115.45  3.000
 YE1  O4'   C4'  C3'   106.35  3.000
 YE1  C4'   O4'  C1'   110.60  3.000
 YE1  H5'2  C5'  H5'1  108.34  3.000
 YE1  H5'2  C5'  O5'   110.67  3.000
 YE1  H5'1  C5'  O5'   109.91  3.000
 YE1  H5'2  C5'  C4'   108.41  3.000
 YE1  H5'1  C5'  C4'   109.48  3.000
 YE1  O5'   C5'  C4'   109.99  3.000
 YE1  P1A   O5'  C5'   121.52  3.000
 YE1  O3A   P1A  O2A   114.80  3.000
 YE1  O3A   P1A  O1A   101.48  3.000
 YE1  O2A   P1A  O1A   117.96  3.000
 YE1  O1A   P1A  O5'   102.64  3.000
 YE1  O3A   P1A  O5'   101.31  3.000
 YE1  O2A   P1A  O5'   116.21  3.000
 YE1  HAO1  O1A  P1A   114.60  3.000
 YE1  P2A   O3A  P1A   131.29  3.000
 YE1  O6A   P2A  O5A   117.95  3.000
 YE1  O6A   P2A  O4A    98.77  3.000
 YE1  O5A   P2A  O4A   118.70  3.000
 YE1  O6A   P2A  O3A   103.79  3.000
 YE1  O4A   P2A  O3A   105.60  3.000
 YE1  O5A   P2A  O3A   110.26  3.000
 YE1  HAO4  O4A  P2A   114.61  3.000
 YE1  C12   O6A  P2A   120.40  3.000
 YE1  C10   C11  C13   112.00  3.000
 YE1  C10   C11  C14   110.20  3.000
 YE1  C13   C11  C14   109.56  3.000
 YE1  C14   C11  C12   109.71  3.000
 YE1  C10   C11  C12   109.38  3.000
 YE1  C13   C11  C12   105.89  3.000
 YE1  H122  C12  H121  108.07  3.000
 YE1  H122  C12  C11   109.14  3.000
 YE1  H121  C12  C11   110.45  3.000
 YE1  H122  C12  O6A   108.53  3.000
 YE1  H121  C12  O6A   110.58  3.000
 YE1  C11   C12  O6A   110.01  3.000
 YE1  H143  C14  H142  107.67  3.000
 YE1  H143  C14  H141  107.60  3.000
 YE1  H142  C14  H141  107.88  3.000
 YE1  H143  C14  C11   111.53  3.000
 YE1  H142  C14  C11   112.02  3.000
 YE1  H141  C14  C11   109.96  3.000
 YE1  H133  C13  H132  107.51  3.000
 YE1  H133  C13  H131  106.90  3.000
 YE1  H132  C13  H131  108.08  3.000
 YE1  H133  C13  C11   110.28  3.000
 YE1  H132  C13  C11   112.40  3.000
 YE1  H131  C13  C11   111.43  3.000
 YE1  H10   C10  C9P   105.83  3.000
 YE1  H10   C10  O10   110.79  3.000
 YE1  C9P   C10  O10   111.45  3.000
 YE1  H10   C10  C11   107.89  3.000
 YE1  C9P   C10  C11   112.18  3.000
 YE1  O10   C10  C11   108.63  3.000
 YE1  HO10  O10  C10   109.03  3.000
 YE1  N8P   C9P  O9P   123.50  3.000
 YE1  O9P   C9P  C10   121.07  3.000
 YE1  N8P   C9P  C10   115.43  3.000
 YE1  HPN8  N8P  C7P   117.35  3.000
 YE1  HPN8  N8P  C9P   119.71  3.000
 YE1  C7P   N8P  C9P   122.86  3.000
 YE1  HC72  C7P  HC71  107.17  3.000
 YE1  HC72  C7P  C6P   109.95  3.000
 YE1  HC71  C7P  C6P   110.00  3.000
 YE1  HC72  C7P  N8P   107.04  3.000
 YE1  HC71  C7P  N8P   109.71  3.000
 YE1  C6P   C7P  N8P   112.77  3.000
 YE1  HC62  C6P  HC61  106.41  3.000
 YE1  HC62  C6P  C5P   107.75  3.000
 YE1  HC61  C6P  C5P   111.35  3.000
 YE1  HC62  C6P  C7P   109.38  3.000
 YE1  HC61  C6P  C7P   110.10  3.000
 YE1  C5P   C6P  C7P   111.67  3.000
 YE1  N4P   C5P  O5P   122.75  3.000
 YE1  O5P   C5P  C6P   121.72  3.000
 YE1  N4P   C5P  C6P   115.53  3.000
 YE1  HPN4  N4P  C3P   117.90  3.000
 YE1  HPN4  N4P  C5P   118.72  3.000
 YE1  C3P   N4P  C5P   122.95  3.000
 YE1  HC32  C3P  HC31  107.31  3.000
 YE1  HC32  C3P  C2P   109.88  3.000
 YE1  HC31  C3P  C2P   109.89  3.000
 YE1  HC32  C3P  N4P   108.07  3.000
 YE1  HC31  C3P  N4P   109.56  3.000
 YE1  C2P   C3P  N4P   112.00  3.000
 YE1  HC22  C2P  HC21  107.37  3.000
 YE1  HC22  C2P  NAA   107.86  3.000
 YE1  HC21  C2P  NAA   109.52  3.000
 YE1  HC22  C2P  C3P   109.75  3.000
 YE1  HC21  C2P  C3P   109.90  3.000
 YE1  NAA   C2P  C3P   112.30  3.000
 YE1  CAC   CAB  NAA   115.31  3.000
 YE1  NAA   CAB  OAD   123.19  3.000
 YE1  CAC   CAB  OAD   121.49  3.000
 YE1  HNAA  NAA  CAB   118.83  3.000
 YE1  HNAA  NAA  C2P   117.73  3.000
 YE1  CAB   NAA  C2P   123.33  3.000
 YE1  HAC2  CAC  HAC1  107.06  3.000
 YE1  HAC2  CAC  CAF   110.06  3.000
 YE1  HAC1  CAC  CAF   110.31  3.000
 YE1  HAC2  CAC  CAB   107.36  3.000
 YE1  HAC1  CAC  CAB   111.32  3.000
 YE1  CAF   CAC  CAB   110.63  3.000
 YE1  CAE   CAF  CAG   120.29  3.000
 YE1  CAG   CAF  CAC   120.33  3.000
 YE1  CAE   CAF  CAC   119.36  3.000
 YE1  HAG   CAG  CAH   120.36  3.000
 YE1  HAG   CAG  CAF   119.99  3.000
 YE1  CAH   CAG  CAF   119.65  3.000
 YE1  HAE   CAE  CAJ   120.23  3.000
 YE1  HAE   CAE  CAF   120.11  3.000
 YE1  CAJ   CAE  CAF   119.66  3.000
 YE1  CAI   CAJ  OAL   117.15  3.000
 YE1  CAI   CAJ  CAE   120.51  3.000
 YE1  OAL   CAJ  CAE   122.34  3.000
 YE1  HOAL  OAL  CAJ   110.38  3.000
 YE1  HAI   CAI  CAH   120.31  3.000
 YE1  HAI   CAI  CAJ   120.34  3.000
 YE1  CAH   CAI  CAJ   119.35  3.000
 YE1  OAK   CAH  CAI   117.24  3.000
 YE1  OAK   CAH  CAG   122.22  3.000
 YE1  CAI   CAH  CAG   120.54  3.000
 YE1  HOAK  OAK  CAH   110.39  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
 YE1  CONST_01  C4A   N3A  C2A  N1A     0.00   0.0  0
 YE1  CONST_02  C4A   C5A  C6A  N1A     0.00   0.0  0
 YE1  CONST_03  N7A   C5A  C6A  N1A   180.00   0.0  0
 YE1  CONST_04  C5A   C6A  N1A  C2A     0.00   0.0  0
 YE1  CONST_05  N9A   C4A  N3A  C2A   180.00   0.0  0
 YE1  CONST_06  C5A   C4A  N3A  C2A     0.00   0.0  0
 YE1  CONST_07  C6A   N1A  C2A  N3A     0.00   0.0  0
 YE1  CONST_08  C8A   N9A  C4A  N3A   180.00   0.0  0
 YE1  CONST_09  N7A   C5A  C4A  N3A   180.00   0.0  0
 YE1  CONST_10  C6A   C5A  C4A  N3A     0.00   0.0  0
 YE1  CONST_11  N7A   C8A  N9A  C4A     0.00   0.0  0
 YE1  CONST_12  C8A   N7A  C5A  C4A     0.00   0.0  0
 YE1  CONST_13  C8A   N9A  C4A  C5A     0.00   0.0  0
 YE1  CONST_14  N9A   C8A  N7A  C5A     0.00   0.0  0
 YE1  CONST_15  N9A   C4A  C5A  C6A   180.00   0.0  0
 YE1  CONST_16  C8A   N7A  C5A  C6A   180.00   0.0  0
 YE1  CONST_17  N9A   C4A  C5A  N7A     0.00   0.0  0
 YE1  CONST_18  CAI   CAJ  CAE  CAF     0.00   0.0  0
 YE1  CONST_19  CAI   CAH  CAG  CAF     0.00   0.0  0
 YE1  CONST_20  CAJ   CAE  CAF  CAG     0.00   0.0  0
 YE1  CONST_21  CAJ   CAI  CAH  CAG     0.00   0.0  0
 YE1  CONST_22  CAH   CAG  CAF  CAE     0.00   0.0  0
 YE1  CONST_23  CAH   CAI  CAJ  CAE     0.00   0.0  0
 YE1  CONST_24  C1'   N9A  C4A  N3A     0.00   0.0  0
 YE1  CONST_25  C1'   N9A  C4A  C5A   180.00   0.0  0
 YE1  CONST_26  C1'   N9A  C8A  N7A   180.00   0.0  0
 YE1  CONST_27  N6A   C6A  N1A  C2A   180.00   0.0  0
 YE1  CONST_28  N6A   C6A  C5A  C4A   180.00   0.0  0
 YE1  CONST_29  N7A   C5A  C6A  N6A     0.00   0.0  0
 YE1  CONST_30  CAJ   CAE  CAF  CAC   180.00   0.0  0
 YE1  CONST_31  CAH   CAG  CAF  CAC   180.00   0.0  0
 YE1  CONST_32  OAL   CAJ  CAE  CAF   180.00   0.0  0
 YE1  CONST_33  OAK   CAH  CAG  CAF   180.00   0.0  0
 YE1  CONST_34  OAK   CAH  CAI  CAJ   180.00   0.0  0
 YE1  CONST_35  CAH   CAI  CAJ  OAL   180.00   0.0  0
 YE1  CONST_36  HC2   C2A  N3A  C4A   180.00   0.0  0
 YE1  CONST_37  HC8   C8A  N9A  C4A   180.00   0.0  0
 YE1  CONST_38  HC8   C8A  N7A  C5A   180.00   0.0  0
 YE1  CONST_39  HC2   C2A  N1A  C6A   180.00   0.0  0
 YE1  CONST_40  HC8   C8A  N9A  C1'     0.00   0.0  0
 YE1  CONST_41  HAE   CAE  CAF  CAG   180.00   0.0  0
 YE1  CONST_42  HAI   CAI  CAH  CAG   180.00   0.0  0
 YE1  CONST_43  HAG   CAG  CAF  CAE   180.00   0.0  0
 YE1  CONST_44  HAI   CAI  CAJ  CAE   180.00   0.0  0
 YE1  CONST_45  HAE   CAE  CAJ  CAI   180.00   0.0  0
 YE1  CONST_46  HAG   CAG  CAH  CAI   180.00   0.0  0
 YE1  CONST_47  HN61  N6A  C6A  N1A     0.00   0.0  0
 YE1  CONST_48  HN62  N6A  C6A  N1A   180.00   0.0  0
 YE1  CONST_49  HN61  N6A  C6A  C5A   180.00   0.0  0
 YE1  CONST_50  HN62  N6A  C6A  C5A     0.00   0.0  0
 YE1  CONST_51  C7P   N8P  C9P  C10   180.00   0.0  0
 YE1  CONST_52  C7P   N8P  C9P  O9P     0.00   0.0  0
 YE1  CONST_53  C3P   N4P  C5P  C6P   180.00   0.0  0
 YE1  CONST_54  C3P   N4P  C5P  O5P     0.00   0.0  0
 YE1  CONST_55  OAD   CAB  NAA  C2P     0.00   0.0  0
 YE1  CONST_56  CAC   CAB  NAA  C2P   180.00   0.0  0
 YE1  CONST_57  HPN8  N8P  C9P  C10     0.00   0.0  0
 YE1  CONST_58  HPN8  N8P  C9P  O9P   180.00   0.0  0
 YE1  CONST_59  HPN4  N4P  C5P  C6P     0.00   0.0  0
 YE1  CONST_60  HPN4  N4P  C5P  O5P   180.00   0.0  0
 YE1  CONST_61  HNAA  NAA  CAB  OAD   180.00   0.0  0
 YE1  CONST_62  HNAA  NAA  CAB  CAC     0.00   0.0  0
 YE1  Var_01    CAE   CAF  CAC  CAB   -81.82  30.0  2
 YE1  Var_02    CAG   CAF  CAC  CAB    96.83  30.0  2
 YE1  Var_03    HAC1  CAC  CAF  CAG  -139.57  30.0  3
 YE1  Var_04    HAC2  CAC  CAF  CAG   -21.65  30.0  3
 YE1  Var_05    HAC1  CAC  CAF  CAE    41.78  30.0  3
 YE1  Var_06    HAC2  CAC  CAF  CAE   159.70  30.0  3
 YE1  Var_07    O7A   P3'  O3'  C3'   173.21  30.0  3
 YE1  Var_08    O8A   P3'  O3'  C3'    45.56  30.0  3
 YE1  Var_09    O9A   P3'  O3'  C3'   -60.42  30.0  3
 YE1  Var_10    P1A   O5'  C5'  C4'  -169.08  30.0  3
 YE1  Var_11    CAF   CAC  CAB  OAD   -56.15  30.0  3
 YE1  Var_12    CAF   CAC  CAB  NAA   124.48  30.0  3
 YE1  Var_13    O2A   P1A  O5'  C5'    36.96  30.0  3
 YE1  Var_14    O3A   P1A  O5'  C5'   -88.16  30.0  3
 YE1  Var_15    O1A   P1A  O5'  C5'   167.20  30.0  3
 YE1  Var_16    P2A   O3A  P1A  O5'  -176.74  30.0  3
 YE1  Var_17    O5A   P2A  O3A  P1A  -126.08  30.0  3
 YE1  Var_18    O4A   P2A  O3A  P1A     3.31  30.0  3
 YE1  Var_19    O6A   P2A  O3A  P1A   106.70  30.0  3
 YE1  Var_20    P2A   O3A  P1A  O1A   -71.18  30.0  3
 YE1  Var_21    P2A   O3A  P1A  O2A    57.20  30.0  3
 YE1  Var_22    C12   O6A  P2A  O3A    67.35  30.0  3
 YE1  Var_23    C11   C12  O6A  P2A  -158.69  30.0  3
 YE1  Var_24    C12   O6A  P2A  O4A   175.89  30.0  3
 YE1  Var_25    C12   O6A  P2A  O5A   -54.91  30.0  3
 YE1  Var_26    C13   C11  C12  O6A   174.65  30.0  1
 YE1  Var_27    C10   C11  C12  O6A    53.78  30.0  1
 YE1  Var_28    C14   C11  C12  O6A   -67.20  30.0  1
 YE1  Var_29    C6P   C7P  N8P  C9P   -79.05  30.0  3
 YE1  Var_30    C5P   C6P  C7P  N8P  -176.95  30.0  3
 YE1  Var_31    N4P   C5P  C6P  C7P   142.18  30.0  3
 YE1  Var_32    O5P   C5P  C6P  C7P   -38.18  30.0  3
 YE1  Var_33    C2P   C3P  N4P  C5P   -80.43  30.0  3
 YE1  Var_34    NAA   C2P  C3P  N4P   178.23  30.0  3
 YE1  Var_35    CAB   NAA  C2P  C3P    84.95  30.0  3
 YE1  Var_36    H5'1  C5'  O5'  P1A    70.31  30.0  2
 YE1  Var_37    H5'2  C5'  O5'  P1A   -49.32  30.0  2
 YE1  Var_38    H121  C12  O6A  P2A   -36.42  30.0  3
 YE1  Var_39    H122  C12  O6A  P2A    81.96  30.0  3
 YE1  Var_40    H131  C13  C11  C12   173.36  30.0  3
 YE1  Var_41    H132  C13  C11  C12   -65.14  30.0  3
 YE1  Var_42    H133  C13  C11  C12    54.81  30.0  3
 YE1  Var_43    H141  C14  C11  C12   -56.68  30.0  3
 YE1  Var_44    H142  C14  C11  C12    63.27  30.0  3
 YE1  Var_45    H143  C14  C11  C12  -175.96  30.0  3
 YE1  Var_46    H121  C12  C11  C14   170.45  30.0  3
 YE1  Var_47    H122  C12  C11  C14    51.78  30.0  3
 YE1  Var_48    H131  C13  C11  C14    55.11  30.0  3
 YE1  Var_49    H132  C13  C11  C14   176.60  30.0  3
 YE1  Var_50    H133  C13  C11  C14   -63.45  30.0  3
 YE1  Var_51    H121  C12  C11  C13    52.30  30.0  3
 YE1  Var_52    H122  C12  C11  C13   -66.37  30.0  3
 YE1  Var_53    H141  C14  C11  C13    59.17  30.0  3
 YE1  Var_54    H142  C14  C11  C13   179.12  30.0  3
 YE1  Var_55    H143  C14  C11  C13   -60.12  30.0  3
 YE1  Var_56    H121  C12  C11  C10   -68.56  30.0  3
 YE1  Var_57    H122  C12  C11  C10   172.77  30.0  3
 YE1  Var_58    H131  C13  C11  C10   -67.49  30.0  3
 YE1  Var_59    H132  C13  C11  C10    54.00  30.0  3
 YE1  Var_60    H133  C13  C11  C10   173.95  30.0  3
 YE1  Var_61    H141  C14  C11  C10  -177.17  30.0  3
 YE1  Var_62    H142  C14  C11  C10   -57.22  30.0  3
 YE1  Var_63    H143  C14  C11  C10    63.55  30.0  3
 YE1  Var_64    HC71  C7P  N8P  C9P    43.94  30.0  3
 YE1  Var_65    HC72  C7P  N8P  C9P   159.91  30.0  3
 YE1  Var_66    HC61  C6P  C7P  N8P   -52.72  30.0  3
 YE1  Var_67    HC62  C6P  C7P  N8P    63.87  30.0  3
 YE1  Var_68    HPN8  N8P  C7P  C6P    97.57  30.0  2
 YE1  Var_69    HC71  C7P  C6P  C5P    60.21  30.0  2
 YE1  Var_70    HC72  C7P  C6P  C5P   -57.59  30.0  2
 YE1  Var_71    HC31  C3P  N4P  C5P    41.78  30.0  3
 YE1  Var_72    HC32  C3P  N4P  C5P   158.40  30.0  3
 YE1  Var_73    HC61  C6P  C5P  O5P  -161.71  30.0  1
 YE1  Var_74    HC62  C6P  C5P  O5P    81.96  30.0  1
 YE1  Var_75    HC61  C6P  C5P  N4P    18.65  30.0  1
 YE1  Var_76    HC62  C6P  C5P  N4P   -97.68  30.0  1
 YE1  Var_77    HC21  C2P  C3P  N4P   -59.60  30.0  3
 YE1  Var_78    HC22  C2P  C3P  N4P    58.26  30.0  3
 YE1  Var_79    HNAA  NAA  C2P  C3P   -91.19  30.0  3
 YE1  Var_80    HPN4  N4P  C3P  C2P    91.90  30.0  1
 YE1  Var_81    HAC1  CAC  CAB  OAD  -179.17  30.0  3
 YE1  Var_82    HAC2  CAC  CAB  OAD    63.96  30.0  3
 YE1  Var_83    HC21  C2P  NAA  CAB   -37.44  30.0  1
 YE1  Var_84    HC22  C2P  NAA  CAB  -153.99  30.0  1
 YE1  Var_85    HC31  C3P  C2P  NAA    56.21  30.0  2
 YE1  Var_86    HC32  C3P  C2P  NAA   -61.65  30.0  2
 YE1  Var_87    HAC1  CAC  CAB  NAA     1.46  30.0  3
 YE1  Var_88    HAC2  CAC  CAB  NAA  -115.41  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
 YE1  chir_01  C1'  N9A  O4'  C2'  positiv
 YE1  chir_02  C2'  O2'  C1'  C3'  negativ
 YE1  chir_03  C3'  O3'  C4'  C2'  positiv
 YE1  chir_04  C4'  O4'  C3'  C5'  negativ
 YE1  chir_07  C10  C11  O10  C9P  negativ
 YE1  chir_08  P1A  O2A  O3A  O1A  both
 YE1  chir_09  P2A  O5A  O4A  O6A  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
 YE1  plan-1  CAC   0.020
 YE1  plan-1  CAF   0.020
 YE1  plan-1  CAG   0.020
 YE1  plan-1  CAE   0.020
 YE1  plan-1  CAJ   0.020
 YE1  plan-1  OAL   0.020
 YE1  plan-1  CAI   0.020
 YE1  plan-1  CAH   0.020
 YE1  plan-1  OAK   0.020
 YE1  plan-1  HAG   0.020
 YE1  plan-1  HAE   0.020
 YE1  plan-1  HAI   0.020
 YE1  plan-2  N1A   0.020
 YE1  plan-2  C2A   0.020
 YE1  plan-2  N3A   0.020
 YE1  plan-2  C4A   0.020
 YE1  plan-2  C5A   0.020
 YE1  plan-2  C6A   0.020
 YE1  plan-2  N6A   0.020
 YE1  plan-2  N7A   0.020
 YE1  plan-2  C8A   0.020
 YE1  plan-2  N9A   0.020
 YE1  plan-2  C1'   0.020
 YE1  plan-2  HC2   0.020
 YE1  plan-2  HC8   0.020
 YE1  plan-3  C6P   0.020
 YE1  plan-3  C5P   0.020
 YE1  plan-3  O5P   0.020
 YE1  plan-3  N4P   0.020
 YE1  plan-3  C3P   0.020
 YE1  plan-3  HPN4  0.020
 YE1  plan-4  C2P   0.020
 YE1  plan-4  OAD   0.020
 YE1  plan-4  CAB   0.020
 YE1  plan-4  NAA   0.020
 YE1  plan-4  CAC   0.020
 YE1  plan-4  HNAA  0.020
 YE1  plan-5  C6A   0.020
 YE1  plan-5  N6A   0.020
 YE1  plan-5  HN61  0.020
 YE1  plan-5  HN62  0.020
 YE1  plan-6  C10   0.020
 YE1  plan-6  C9P   0.020
 YE1  plan-6  O9P   0.020
 YE1  plan-6  N8P   0.020
 YE1  plan-6  C7P   0.020
 YE1  plan-6  HPN8  0.020

