# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 29 14:46:58 2022
#   Inital geometry file: a 209 line input string
#   Ligand name: [[(2~{S},3~{a}~{S},5~{S},6~{R},6~{a}~{S})-2-dodecyl-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC[C@@H]1O[C@@H]2O[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O1
#
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
 YOY  YOY  '[[(2~{S},3~{a}~{S},5~{S},6~{R},6~{a}~{S})-2-dodecyl-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate'  ligand  94  49  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YOY
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
 YOY  N    N  NH2    0  -0.816  -22.3386  15.1890   -0.9878
 YOY  C    C  CR6    0   0.459  -21.1455  14.7330   -1.3718
 YOY  O    O  O2     0  -0.492  -17.3663  15.4490   -5.4694
 YOY  C1   C  CR16   0   0.045  -19.1820  13.6427   -0.8747
 YOY  C10  C  CR15   0   0.279  -13.6323  13.7505  -13.4896
 YOY  C11  C  CR15   0   0.298  -13.9257  13.3705  -15.7304
 YOY  C12  C  CH2    0  -0.472  -14.3585  14.3373  -16.8125
 YOY  C13  C  CH2    0  -0.422  -14.1459  15.8099  -16.4893
 YOY  C14  C  CH2    0  -0.410  -14.5623  16.7239  -17.6348
 YOY  C15  C  CR15   0  -0.059  -12.3063  13.3169  -14.1090
 YOY  C16  C  CH1    0   0.004  -11.2773  14.3359  -13.6187
 YOY  C17  C  CH1    0  -0.032  -16.9929  13.7484   -7.0666
 YOY  C18  C  CH1    0  -0.032  -18.2270  13.4142   -6.2365
 YOY  C19  C  CH2    0  -0.417  -14.4738  18.1981  -17.2619
 YOY  C2   C  CR56   0   0.488  -19.4057  14.3522   -2.9396
 YOY  C20  C  CH2    0  -0.416  -14.8389  19.1331  -18.4094
 YOY  C21  C  CH2    0  -0.424  -14.9364  20.6015  -18.0042
 YOY  C22  C  CH2    0  -0.435  -13.6264  21.1940  -17.4951
 YOY  C23  C  CH2    0  -0.421  -13.7027  22.6879  -17.1852
 YOY  C24  C  CH2    0  -0.433  -14.7409  23.0768  -16.1334
 YOY  C25  C  CH2    0  -0.421  -14.5487  22.3810  -14.7903
 YOY  C26  C  CH2    0  -0.421  -15.4985  22.8671  -13.6988
 YOY  C27  C  CH3    0  -0.665  -16.9642  22.5611  -13.9795
 YOY  C3   C  CR15   0   0.108  -20.2632  15.3009   -4.7143
 YOY  C4   C  CR56   0  -0.010  -20.6583  14.8861   -2.6830
 YOY  C5   C  CH1    0   0.198  -17.9751  14.2798   -4.9954
 YOY  C6   C  CH1    0  -0.028  -16.8474  15.2395   -6.7901
 YOY  C7   C  CH2    0  -0.198  -17.6321  16.1298   -7.7513
 YOY  C8   C  CH2    0  -0.146  -11.9583  14.9034  -11.2107
 YOY  C9   C  CH1    0  -0.081  -12.1112  15.2522  -12.6860
 YOY  N1   N  N      0  -0.472  -20.3689  14.1001   -0.4850
 YOY  N2   N  N      0  -0.455  -18.6231  13.7183   -2.0698
 YOY  N3   N  NR5    0  -0.543  -19.1652  14.6198   -4.2581
 YOY  N4   N  N      0  -0.446  -21.1757  15.4780   -3.8067
 YOY  O1   O  O2     0  -0.612  -17.1942  15.9844   -9.0819
 YOY  O13  O  O      0  -0.504  -12.5501  13.4697  -15.4908
 YOY  O14  O  OH1    0  -0.661  -10.1994  13.6841  -13.0011
 YOY  O15  O  OH1    0  -0.666  -15.8517  13.0963   -6.5674
 YOY  O16  O  OH1    0  -0.654  -18.3159  12.0485   -5.9739
 YOY  O2   O  OP    -1  -0.785  -16.0635  16.6751  -11.1966
 YOY  O3   O  O      0  -0.787  -16.2153  18.3595   -9.2009
 YOY  O4   O  O2     0  -0.744  -14.6737  16.4095   -9.0205
 YOY  O5   O  O      0  -0.784  -12.9588  14.8463   -8.0628
 YOY  O6   O  OP    -1  -0.795  -14.5730  13.9501   -9.8856
 YOY  O7   O  O2     0  -0.619  -12.8162  15.7401  -10.4649
 YOY  O8   O  O2     0  -0.496  -13.4461  15.0967  -13.1274
 YOY  O9   O  O      0  -0.506  -14.5711  13.6406  -14.4958
 YOY  P    P  P      0   1.361  -16.0487  16.9720   -9.7346
 YOY  P1   P  P      0   1.346  -13.7692  15.0719   -9.3009
 YOY  H1   H  HNH2   0   0.402  -22.6464  15.0718   -0.0378
 YOY  H2   H  HNH2   0   0.410  -22.9404  15.6753   -1.6290
 YOY  H3   H  HCR6   0   0.249  -18.6013  13.1423   -0.1069
 YOY  H4   H  HCR5   0   0.233  -13.9518  13.1580  -12.6254
 YOY  H5   H  HCR5   0   0.214  -14.1881  12.3433  -16.0265
 YOY  H6   H  HCH2   0   0.233  -15.4166  14.1511  -17.0191
 YOY  H7   H  HCH2   0   0.233  -13.8264  14.0667  -17.7300
 YOY  H8   H  HCH2   0   0.215  -13.0957  15.9940  -16.2467
 YOY  H9   H  HCH2   0   0.216  -14.7177  16.0771  -15.5974
 YOY  H10  H  HCH2   0   0.207  -15.5883  16.4898  -17.9391
 YOY  H11  H  HCH2   0   0.208  -13.9341  16.5257  -18.5101
 YOY  H12  H  HCR5   0   0.252  -12.0240  12.2888  -13.8555
 YOY  H13  H  HCH1   0   0.251  -10.9405  14.9229  -14.4809
 YOY  H14  H  HCH1   0   0.252  -17.1432  13.5427   -8.1319
 YOY  H15  H  HCH1   0   0.244  -19.1168  13.7829   -6.7650
 YOY  H16  H  HCH2   0   0.205  -15.1385  18.3936  -16.4126
 YOY  H17  H  HCH2   0   0.212  -13.4614  18.4162  -16.9082
 YOY  H18  H  HCH2   0   0.205  -14.1058  19.0221  -19.2161
 YOY  H19  H  HCH2   0   0.213  -15.7999  18.8198  -18.8303
 YOY  H20  H  HCH2   0   0.213  -15.2803  21.1885  -18.8625
 YOY  H21  H  HCH2   0   0.210  -15.7137  20.7030  -17.2392
 YOY  H22  H  HCH2   0   0.215  -12.8483  21.0306  -18.2485
 YOY  H23  H  HCH2   0   0.218  -13.2941  20.6526  -16.6056
 YOY  H24  H  HCH2   0   0.213  -12.7169  23.0287  -16.8527
 YOY  H25  H  HCH2   0   0.212  -13.9171  23.2327  -18.1102
 YOY  H26  H  HCH2   0   0.215  -14.6938  24.1603  -15.9807
 YOY  H27  H  HCH2   0   0.216  -15.7452  22.8764  -16.5171
 YOY  H28  H  HCH2   0   0.210  -14.6737  21.2996  -14.9091
 YOY  H29  H  HCH2   0   0.213  -13.5157  22.5304  -14.4581
 YOY  H30  H  HCH2   0   0.218  -15.2137  22.4021  -12.7511
 YOY  H31  H  HCH2   0   0.207  -15.3689  23.9449  -13.5575
 YOY  H32  H  HCH3   0   0.225  -17.5970  22.8546  -13.1411
 YOY  H33  H  HCH3   0   0.219  -17.3298  23.0869  -14.8621
 YOY  H34  H  HCH3   0   0.214  -17.1139  21.4925  -14.1479
 YOY  H35  H  HCR5   0   0.302  -20.3301  15.6508   -5.7341
 YOY  H36  H  HCH1   0   0.254  -17.3281  13.7430   -4.2933
 YOY  H37  H  HCH1   0   0.254  -15.7924  15.5248   -6.7965
 YOY  H38  H  HCH2   0   0.229  -17.5610  17.1676   -7.4128
 YOY  H39  H  HCH2   0   0.225  -18.6917  15.8554   -7.7243
 YOY  H40  H  HCH2   0   0.210  -12.1719  13.8421  -11.0436
 YOY  H41  H  HCH2   0   0.219  -10.9227  15.0722  -10.9011
 YOY  H42  H  HCH1   0   0.251  -11.8517  16.3052  -12.8246
 YOY  H43  H  HOH1   0   0.459   -9.5046  14.3283  -12.8323
 YOY  H44  H  HOH1   0   0.451  -15.9880  12.1451   -6.6335
 YOY  H45  H  HOH1   0   0.464  -19.1818  11.8527   -5.6020

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
 YOY  C14  C19  single    1.523  0.020  1.523
 YOY  C14  C13  single    1.523  0.020  1.523
 YOY  C20  C19  single    1.525  0.020  1.525
 YOY  C20  C21  single    1.526  0.020  1.526
 YOY  C22  C23  single    1.528  0.020  1.528
 YOY  C22  C21  single    1.525  0.020  1.525
 YOY  C12  C13  single    1.522  0.020  1.522
 YOY  C12  C11  single    1.514  0.020  1.514
 YOY  C23  C24  single    1.528  0.020  1.528
 YOY  C11  O9   single    1.419  0.020  1.419
 YOY  C11  O13  single    1.400  0.020  1.400
 YOY  C25  C24  single    1.525  0.020  1.525
 YOY  C25  C26  single    1.526  0.020  1.526
 YOY  O9   C10  single    1.381  0.020  1.381
 YOY  C26  C27  single    1.523  0.020  1.523
 YOY  O13  C15  single    1.411  0.020  1.411
 YOY  C10  O8   single    1.406  0.020  1.406
 YOY  C10  C15  single    1.526  0.020  1.526
 YOY  O8   C9   single    1.415  0.020  1.415
 YOY  C15  C16  single    1.529  0.020  1.529
 YOY  C16  C9   single    1.551  0.020  1.551
 YOY  C16  O14  single    1.403  0.020  1.403
 YOY  C9   C8   single    1.524  0.020  1.524
 YOY  C8   O7   single    1.411  0.020  1.411
 YOY  O7   P1   single    1.646  0.020  1.646
 YOY  O3   P    deloc     1.496  0.020  1.496
 YOY  O2   P    deloc     1.492  0.020  1.492
 YOY  P1   O5   deloc     1.497  0.020  1.497
 YOY  P1   O4   single    1.639  0.020  1.639
 YOY  P1   O6   deloc     1.499  0.020  1.499
 YOY  P    O4   single    1.648  0.020  1.648
 YOY  P    O1   single    1.647  0.020  1.647
 YOY  O1   C7   single    1.408  0.020  1.408
 YOY  C7   C6   single    1.527  0.020  1.527
 YOY  C6   C17  single    1.524  0.020  1.524
 YOY  C6   O    single    1.434  0.020  1.434
 YOY  C17  C18  single    1.524  0.020  1.524
 YOY  C17  O15  single    1.406  0.020  1.406
 YOY  C18  O16  single    1.394  0.020  1.394
 YOY  C18  C5   single    1.534  0.020  1.534
 YOY  C3   N4   aromatic  1.299  0.020  1.299
 YOY  C3   N3   aromatic  1.370  0.020  1.370
 YOY  O    C5   single    1.401  0.020  1.401
 YOY  N4   C4   aromatic  1.371  0.020  1.371
 YOY  C5   N3   single    1.441  0.020  1.441
 YOY  N3   C2   aromatic  1.367  0.020  1.367
 YOY  C4   C2   aromatic  1.386  0.020  1.386
 YOY  C4   C    aromatic  1.407  0.020  1.407
 YOY  C2   N2   aromatic  1.331  0.020  1.331
 YOY  N    C    single    1.334  0.020  1.334
 YOY  C    N1   aromatic  1.338  0.020  1.338
 YOY  N2   C1   aromatic  1.322  0.020  1.322
 YOY  N1   C1   aromatic  1.330  0.020  1.330
 YOY  N    H1   single    0.860  0.020  1.020
 YOY  N    H2   single    0.860  0.020  1.020
 YOY  C1   H3   single    0.930  0.020  1.080
 YOY  C10  H4   single    0.970  0.020  1.090
 YOY  C11  H5   single    0.970  0.020  1.090
 YOY  C12  H6   single    0.970  0.020  1.090
 YOY  C12  H7   single    0.970  0.020  1.090
 YOY  C13  H8   single    0.970  0.020  1.090
 YOY  C13  H9   single    0.970  0.020  1.090
 YOY  C14  H10  single    0.970  0.020  1.090
 YOY  C14  H11  single    0.970  0.020  1.090
 YOY  C15  H12  single    0.970  0.020  1.090
 YOY  C16  H13  single    0.970  0.020  1.090
 YOY  C17  H14  single    0.970  0.020  1.090
 YOY  C18  H15  single    0.970  0.020  1.090
 YOY  C19  H16  single    0.970  0.020  1.090
 YOY  C19  H17  single    0.970  0.020  1.090
 YOY  C20  H18  single    0.970  0.020  1.090
 YOY  C20  H19  single    0.970  0.020  1.090
 YOY  C21  H20  single    0.970  0.020  1.090
 YOY  C21  H21  single    0.970  0.020  1.090
 YOY  C22  H22  single    0.970  0.020  1.090
 YOY  C22  H23  single    0.970  0.020  1.090
 YOY  C23  H24  single    0.970  0.020  1.090
 YOY  C23  H25  single    0.970  0.020  1.090
 YOY  C24  H26  single    0.970  0.020  1.090
 YOY  C24  H27  single    0.970  0.020  1.090
 YOY  C25  H28  single    0.970  0.020  1.090
 YOY  C25  H29  single    0.970  0.020  1.090
 YOY  C26  H30  single    0.970  0.020  1.090
 YOY  C26  H31  single    0.970  0.020  1.090
 YOY  C27  H32  single    0.970  0.020  1.090
 YOY  C27  H33  single    0.970  0.020  1.090
 YOY  C27  H34  single    0.970  0.020  1.090
 YOY  C3   H35  single    0.930  0.020  1.080
 YOY  C5   H36  single    0.970  0.020  1.090
 YOY  C6   H37  single    0.970  0.020  1.090
 YOY  C7   H38  single    0.970  0.020  1.090
 YOY  C7   H39  single    0.970  0.020  1.090
 YOY  C8   H40  single    0.970  0.020  1.090
 YOY  C8   H41  single    0.970  0.020  1.090
 YOY  C9   H42  single    0.970  0.020  1.090
 YOY  O14  H43  single    0.850  0.020  0.980
 YOY  O15  H44  single    0.850  0.020  0.980
 YOY  O16  H45  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
 YOY  H2   N    H1   118.42  3.000
 YOY  H2   N    C    121.16  3.000
 YOY  H1   N    C    120.40  3.000
 YOY  N1   C    C4   117.91  3.000
 YOY  N1   C    N    119.35  3.000
 YOY  C4   C    N    122.74  3.000
 YOY  C6   O    C5   110.30  3.000
 YOY  H3   C1   N2   116.10  3.000
 YOY  H3   C1   N1   115.39  3.000
 YOY  N2   C1   N1   128.50  3.000
 YOY  H4   C10  O9   109.49  3.000
 YOY  H4   C10  O8   110.68  3.000
 YOY  O9   C10  O8   110.72  3.000
 YOY  H4   C10  C15  114.83  3.000
 YOY  O8   C10  C15  105.15  3.000
 YOY  O9   C10  C15  105.80  3.000
 YOY  H5   C11  O9   107.66  3.000
 YOY  H5   C11  O13  110.26  3.000
 YOY  O9   C11  O13  106.53  3.000
 YOY  H5   C11  C12  109.60  3.000
 YOY  O13  C11  C12  110.98  3.000
 YOY  O9   C11  C12  111.73  3.000
 YOY  H7   C12  H6   105.65  3.000
 YOY  H7   C12  C13  110.44  3.000
 YOY  H6   C12  C13  109.87  3.000
 YOY  H7   C12  C11  107.59  3.000
 YOY  H6   C12  C11  107.62  3.000
 YOY  C13  C12  C11  115.21  3.000
 YOY  H9   C13  H8   106.28  3.000
 YOY  H9   C13  C14  108.90  3.000
 YOY  H8   C13  C14  109.17  3.000
 YOY  H9   C13  C12  109.68  3.000
 YOY  H8   C13  C12  110.12  3.000
 YOY  C14  C13  C12  112.49  3.000
 YOY  H11  C14  H10  106.05  3.000
 YOY  H11  C14  C19  109.72  3.000
 YOY  H10  C14  C19  109.22  3.000
 YOY  H11  C14  C13  109.60  3.000
 YOY  H10  C14  C13  109.67  3.000
 YOY  C19  C14  C13  112.38  3.000
 YOY  H12  C15  O13  111.87  3.000
 YOY  H12  C15  C16  112.19  3.000
 YOY  O13  C15  C16  110.98  3.000
 YOY  H12  C15  C10  113.35  3.000
 YOY  C16  C15  C10  105.38  3.000
 YOY  O13  C15  C10  102.51  3.000
 YOY  H13  C16  O14  111.04  3.000
 YOY  H13  C16  C9   108.78  3.000
 YOY  O14  C16  C9   115.02  3.000
 YOY  H13  C16  C15  108.15  3.000
 YOY  O14  C16  C15  110.41  3.000
 YOY  C9   C16  C15  102.99  3.000
 YOY  H14  C17  O15  111.69  3.000
 YOY  H14  C17  C6   111.92  3.000
 YOY  O15  C17  C6   108.18  3.000
 YOY  H14  C17  C18  112.17  3.000
 YOY  O15  C17  C18  111.23  3.000
 YOY  C6   C17  C18  101.13  3.000
 YOY  H15  C18  O16  111.58  3.000
 YOY  H15  C18  C5   109.44  3.000
 YOY  O16  C18  C5   114.27  3.000
 YOY  H15  C18  C17  108.67  3.000
 YOY  C5   C18  C17  100.60  3.000
 YOY  O16  C18  C17  111.66  3.000
 YOY  H17  C19  H16  105.97  3.000
 YOY  H17  C19  C20  110.04  3.000
 YOY  H16  C19  C20  109.18  3.000
 YOY  H17  C19  C14  109.01  3.000
 YOY  H16  C19  C14  109.09  3.000
 YOY  C20  C19  C14  113.29  3.000
 YOY  N3   C2   N2   128.34  3.000
 YOY  N2   C2   C4   126.45  3.000
 YOY  N3   C2   C4   105.20  3.000
 YOY  H19  C20  H18  105.97  3.000
 YOY  H19  C20  C21  108.74  3.000
 YOY  H18  C20  C21  109.61  3.000
 YOY  H19  C20  C19  108.91  3.000
 YOY  H18  C20  C19  109.37  3.000
 YOY  C21  C20  C19  113.92  3.000
 YOY  H21  C21  H20  105.95  3.000
 YOY  H21  C21  C22  109.90  3.000
 YOY  H20  C21  C22  108.85  3.000
 YOY  H21  C21  C20  108.65  3.000
 YOY  H20  C21  C20  109.12  3.000
 YOY  C22  C21  C20  114.05  3.000
 YOY  H23  C22  H22  105.66  3.000
 YOY  H23  C22  C23  109.54  3.000
 YOY  H22  C22  C23  108.72  3.000
 YOY  H23  C22  C21  109.89  3.000
 YOY  H22  C22  C21  108.82  3.000
 YOY  C23  C22  C21  113.87  3.000
 YOY  H25  C23  H24  106.15  3.000
 YOY  H25  C23  C24  108.78  3.000
 YOY  H24  C23  C24  108.88  3.000
 YOY  H25  C23  C22  108.97  3.000
 YOY  H24  C23  C22  108.73  3.000
 YOY  C24  C23  C22  114.99  3.000
 YOY  H27  C24  H26  105.65  3.000
 YOY  H27  C24  C25  109.95  3.000
 YOY  H26  C24  C25  108.86  3.000
 YOY  H27  C24  C23  109.62  3.000
 YOY  H26  C24  C23  108.57  3.000
 YOY  C25  C24  C23  113.86  3.000
 YOY  H29  C25  H28  105.98  3.000
 YOY  H29  C25  C26  109.06  3.000
 YOY  H28  C25  C26  108.72  3.000
 YOY  H29  C25  C24  108.90  3.000
 YOY  H28  C25  C24  109.92  3.000
 YOY  C26  C25  C24  113.96  3.000
 YOY  H31  C26  H30  106.02  3.000
 YOY  H31  C26  C27  109.60  3.000
 YOY  H30  C26  C27  108.96  3.000
 YOY  H31  C26  C25  109.40  3.000
 YOY  H30  C26  C25  108.80  3.000
 YOY  C27  C26  C25  113.76  3.000
 YOY  H34  C27  H33  107.52  3.000
 YOY  H34  C27  H32  107.61  3.000
 YOY  H33  C27  H32  107.33  3.000
 YOY  H34  C27  C26  110.90  3.000
 YOY  H33  C27  C26  112.01  3.000
 YOY  H32  C27  C26  111.25  3.000
 YOY  H35  C3   N4   124.88  3.000
 YOY  H35  C3   N3   121.66  3.000
 YOY  N4   C3   N3   113.46  3.000
 YOY  N4   C4   C2   110.83  3.000
 YOY  C2   C4   C    116.34  3.000
 YOY  N4   C4   C    132.83  3.000
 YOY  H36  C5   N3   106.00  3.000
 YOY  H36  C5   C18  109.82  3.000
 YOY  N3   C5   C18  114.31  3.000
 YOY  H36  C5   O    111.66  3.000
 YOY  N3   C5   O    109.59  3.000
 YOY  C18  C5   O    105.58  3.000
 YOY  H37  C6   C7   109.89  3.000
 YOY  H37  C6   C17  110.28  3.000
 YOY  C7   C6   C17  114.03  3.000
 YOY  H37  C6   O    108.45  3.000
 YOY  C17  C6   O    105.99  3.000
 YOY  C7   C6   O    107.97  3.000
 YOY  H39  C7   H38  107.04  3.000
 YOY  H39  C7   O1   107.36  3.000
 YOY  H38  C7   O1   111.72  3.000
 YOY  H39  C7   C6   109.61  3.000
 YOY  H38  C7   C6   108.96  3.000
 YOY  O1   C7   C6   112.01  3.000
 YOY  H41  C8   H40  106.91  3.000
 YOY  H41  C8   O7   109.54  3.000
 YOY  H40  C8   O7   112.04  3.000
 YOY  H41  C8   C9   109.49  3.000
 YOY  H40  C8   C9   110.48  3.000
 YOY  O7   C8   C9   108.35  3.000
 YOY  H42  C9   O8   106.88  3.000
 YOY  H42  C9   C8   108.62  3.000
 YOY  O8   C9   C8   111.82  3.000
 YOY  H42  C9   C16  111.42  3.000
 YOY  C8   C9   C16  113.15  3.000
 YOY  O8   C9   C16  104.76  3.000
 YOY  C1   N1   C    119.10  3.000
 YOY  C2   N2   C1   111.69  3.000
 YOY  C5   N3   C3   127.51  3.000
 YOY  C5   N3   C2   126.36  3.000
 YOY  C3   N3   C2   106.11  3.000
 YOY  C4   N4   C3   104.39  3.000
 YOY  P    O1   C7   121.92  3.000
 YOY  C15  O13  C11  109.25  3.000
 YOY  H43  O14  C16  108.72  3.000
 YOY  H44  O15  C17  108.59  3.000
 YOY  H45  O16  C18  109.25  3.000
 YOY  P1   O4   P    131.66  3.000
 YOY  P1   O7   C8   119.00  3.000
 YOY  C9   O8   C10  108.09  3.000
 YOY  C11  O9   C10  109.88  3.000
 YOY  O4   P    O3   104.76  3.000
 YOY  O4   P    O2   111.40  3.000
 YOY  O3   P    O2   122.22  3.000
 YOY  O4   P    O1   101.76  3.000
 YOY  O2   P    O1   105.20  3.000
 YOY  O3   P    O1   109.71  3.000
 YOY  O7   P1   O6   109.79  3.000
 YOY  O6   P1   O5   120.01  3.000
 YOY  O7   P1   O5   109.43  3.000
 YOY  O6   P1   O4   112.44  3.000
 YOY  O5   P1   O4   106.28  3.000
 YOY  O7   P1   O4    96.27  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
 YOY  CONST_01  C3   N4   C4   C    180.00   0.0  0
 YOY  CONST_02  N3   C2   C4   C    180.00   0.0  0
 YOY  CONST_03  N2   C2   C4   C      0.00   0.0  0
 YOY  CONST_04  N2   C1   N1   C      0.00   0.0  0
 YOY  CONST_05  N3   C2   N2   C1   180.00   0.0  0
 YOY  CONST_06  C4   C2   N2   C1     0.00   0.0  0
 YOY  CONST_07  C4   C    N1   C1     0.00   0.0  0
 YOY  CONST_08  N4   C3   N3   C2     0.00   0.0  0
 YOY  CONST_09  C3   N4   C4   C2     0.00   0.0  0
 YOY  CONST_10  N1   C    C4   C2     0.00   0.0  0
 YOY  CONST_11  N1   C1   N2   C2     0.00   0.0  0
 YOY  CONST_12  C4   C2   N3   C3     0.00   0.0  0
 YOY  CONST_13  N2   C2   N3   C3   180.00   0.0  0
 YOY  CONST_14  N3   C3   N4   C4     0.00   0.0  0
 YOY  CONST_15  N4   C4   C    N1   180.00   0.0  0
 YOY  CONST_16  N4   C4   C2   N2   180.00   0.0  0
 YOY  CONST_17  N4   C4   C2   N3     0.00   0.0  0
 YOY  CONST_18  C5   N3   C2   C4   180.00   0.0  0
 YOY  CONST_19  N4   C3   N3   C5   180.00   0.0  0
 YOY  CONST_20  N2   C2   N3   C5     0.00   0.0  0
 YOY  CONST_21  N4   C4   C    N      0.00   0.0  0
 YOY  CONST_22  C2   C4   C    N    180.00   0.0  0
 YOY  CONST_23  C1   N1   C    N    180.00   0.0  0
 YOY  CONST_24  H3   C1   N1   C    180.00   0.0  0
 YOY  CONST_25  H35  C3   N3   C2   180.00   0.0  0
 YOY  CONST_26  H1   N    C    C4   180.00   0.0  0
 YOY  CONST_27  H2   N    C    C4     0.00   0.0  0
 YOY  Var_01    C14  C13  C12  C11  178.26  30.0  3
 YOY  Var_02    C19  C14  C13  C12  174.56  30.0  2
 YOY  Var_03    C20  C19  C14  C13  177.97  30.0  3
 YOY  Var_04    C21  C20  C19  C14  172.28  30.0  2
 YOY  Var_05    C22  C21  C20  C19   62.62  30.0  3
 YOY  Var_06    C23  C22  C21  C20  175.86  30.0  1
 YOY  Var_07    C24  C23  C22  C21   59.08  30.0  3
 YOY  Var_08    C25  C24  C23  C22   57.56  30.0  3
 YOY  Var_09    C26  C25  C24  C23  174.37  30.0  1
 YOY  Var_10    C27  C26  C25  C24   64.84  30.0  3
 YOY  Var_11    O3   P    O1   C7   -36.08  30.0  1
 YOY  Var_12    O5   P1   O7   C8    80.04  30.0  3
 YOY  Var_13    H32  C27  C26  C25  175.54  30.0  3
 YOY  Var_14    H38  C7   O1   P     29.40  30.0  3
 YOY  Var_15    H40  C8   O7   P1    10.93  30.0  2

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
 YOY  chir_01  C10  O9   O8   C15  positiv
 YOY  chir_02  C11  O13  O9   C12  negativ
 YOY  chir_03  C15  O13  C10  C16  positiv
 YOY  chir_04  C16  O14  C9   C15  positiv
 YOY  chir_05  C17  C6   C18  O15  positiv
 YOY  chir_06  C18  O16  C17  C5   positiv
 YOY  chir_07  C5   O    N3   C18  negativ
 YOY  chir_08  C6   O    C7   C17  positiv
 YOY  chir_09  C9   O8   C16  C8   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
 YOY  plan-1  N    0.020
 YOY  plan-1  C    0.020
 YOY  plan-1  H1   0.020
 YOY  plan-1  H2   0.020
 YOY  plan-2  N    0.020
 YOY  plan-2  C    0.020
 YOY  plan-2  C1   0.020
 YOY  plan-2  C2   0.020
 YOY  plan-2  C3   0.020
 YOY  plan-2  C4   0.020
 YOY  plan-2  C5   0.020
 YOY  plan-2  N1   0.020
 YOY  plan-2  N2   0.020
 YOY  plan-2  N3   0.020
 YOY  plan-2  N4   0.020
 YOY  plan-2  H3   0.020
 YOY  plan-2  H35  0.020

