# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 06:39:07 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-3-hydroxy-5-sulfanyl-4-(tridecyloxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCO[C@H]1[C@@H](S)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O
#
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
 3Y0  3Y0  '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-3-hydroxy-5-sulfanyl-4-(tridecyloxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)'  ligand  96  49  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3Y0
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
 3Y0  O2N  O  OP    -1  -0.782   -2.3115   1.5398  -3.2316
 3Y0  PN   P  P      0   1.374   -2.0959   0.1854  -2.6407
 3Y0  O1N  O  O      0  -0.804   -2.3737  -1.0732  -3.3993
 3Y0  O3   O  O2     0  -0.742   -2.9115   0.1508  -1.2087
 3Y0  PA   P  P      0   1.355   -3.8371  -1.0734  -0.6443
 3Y0  O5B  O  O2     0  -0.614   -4.1722  -0.2839   0.7621
 3Y0  C5B  C  CH2    0  -0.149   -5.1527  -0.8352   1.6071
 3Y0  C4B  C  CH1    0  -0.041   -5.8716   0.2920   2.3264
 3Y0  O4B  O  O2     0  -0.489   -6.4008   1.2359   1.3899
 3Y0  C1B  C  CH1    0   0.225   -7.7965   1.1840   1.3681
 3Y0  N9A  N  NR5    0  -0.542   -8.2536   1.2651   0.0024
 3Y0  C8A  C  CR15   0   0.069   -7.7496   0.6022  -1.0865
 3Y0  N7A  N  N      0  -0.459   -8.3927   0.8690  -2.1862
 3Y0  C5A  C  CR56   0  -0.012   -9.3710   1.7528  -1.8097
 3Y0  C6A  C  CR6    0   0.450  -10.3809   2.4241  -2.5218
 3Y0  N6A  N  NH2    0  -0.817  -10.5560   2.2756  -3.8376
 3Y0  N1A  N  N      0  -0.475  -11.1801   3.2559  -1.8445
 3Y0  C2A  C  CR16   0   0.042  -10.9890   3.4153  -0.5372
 3Y0  N3A  N  N      0  -0.455  -10.0857   2.8408   0.2373
 3Y0  C4A  C  CR56   0   0.486   -9.2988   2.0163  -0.4507
 3Y0  C2B  C  CH1    0  -0.049   -8.1758  -0.1168   2.0754
 3Y0  O2B  O  OH1    0  -0.652   -9.4703  -0.0255   2.5886
 3Y0  C3B  C  CH1    0  -0.035   -7.0646  -0.2120   3.1256
 3Y0  O3B  O  OH1    0  -0.668   -7.3039   0.6681   4.1928
 3Y0  O1A  O  O      0  -0.786   -3.0187  -2.2916  -0.3481
 3Y0  O2A  O  OP    -1  -0.782   -5.0955  -1.2076  -1.4517
 3Y0  O5D  O  O2     0  -0.619   -0.5516   0.1912  -2.0979
 3Y0  C5D  C  CH2    0  -0.169    0.0192  -1.0003  -1.5934
 3Y0  C4D  C  CR15   0  -0.015    1.2938  -0.6630  -0.8652
 3Y0  C3D  C  CR15   0   0.022    2.0643  -1.8904  -0.3714
 3Y0  O3D  O  OH1    0  -0.655    2.8275  -2.5456  -1.3391
 3Y0  C2D  C  CR15   0  -0.048    2.9432  -1.2619   0.7066
 3Y0  C1D  C  CR15   0  -0.095    1.9835  -0.2241   1.3026
 3Y0  O4D  O  O      0  -0.480    0.9987   0.0423   0.3313
 3Y0  S1   S  S2     0  -0.220    2.9396   1.2527   1.7686
 3Y0  O2D  O  O2     0  -0.493    4.0355  -0.6148   0.1156
 3Y0  C1   C  CH2    0  -0.126    5.3125  -1.0767   0.5053
 3Y0  C2   C  CH2    0  -0.463    6.3558  -0.1429  -0.0705
 3Y0  C3   C  CH2    0  -0.425    7.7732  -0.5341   0.3304
 3Y0  C4   C  CH2    0  -0.410    8.8101   0.4652  -0.1671
 3Y0  C5   C  CH2    0  -0.412   10.2389   0.1151   0.2295
 3Y0  C6   C  CH2    0  -0.411   11.2457   1.1740  -0.2026
 3Y0  C7   C  CH2    0  -0.412   12.6824   0.8489   0.1865
 3Y0  C8   C  CH2    0  -0.411   13.6649   1.9492  -0.1959
 3Y0  C9   C  CH2    0  -0.411   15.1066   1.6385   0.1858
 3Y0  C10  C  CH2    0  -0.411   16.0741   2.7618  -0.1663
 3Y0  C11  C  CH2    0  -0.406   17.5184   2.4572   0.2098
 3Y0  C12  C  CH2    0  -0.418   18.4809   3.5901  -0.1263
 3Y0  C13  C  CH3    0  -0.662   19.9222   3.2734   0.2474
 3Y0  H2   H  HCH2   0   0.206   -5.8704  -1.4463   1.0466
 3Y0  H3   H  HCH2   0   0.227   -4.6972  -1.4878   2.3606
 3Y0  H4   H  HCH1   0   0.261   -5.1618   0.8180   2.9720
 3Y0  H5   H  HCH1   0   0.257   -8.2440   2.0380   1.8890
 3Y0  H6   H  HCR5   0   0.327   -6.8838  -0.0477  -1.0213
 3Y0  H7   H  HNH2   0   0.409  -10.0419   1.5794  -4.3481
 3Y0  H8   H  HNH2   0   0.401  -11.3400   2.7104  -4.2926
 3Y0  H9   H  HCR6   0   0.250  -11.6673   4.1064  -0.0482
 3Y0  H10  H  HCH1   0   0.248   -8.0777  -0.9541   1.3730
 3Y0  H11  H  HOH1   0   0.469   -9.7866  -0.9124   2.7894
 3Y0  H12  H  HCH1   0   0.252   -6.9175  -1.2429   3.4744
 3Y0  H13  H  HOH1   0   0.449   -8.2199   0.5549   4.4722
 3Y0  H15  H  HCH2   0   0.226   -0.6639  -1.5258  -0.9176
 3Y0  H16  H  HCH2   0   0.205    0.2592  -1.6873  -2.4137
 3Y0  H17  H  HCR5   0   0.221    1.9447  -0.0668  -1.5218
 3Y0  H18  H  HCR5   0   0.231    1.3556  -2.5725   0.1213
 3Y0  H19  H  HOH1   0   0.459    2.2553  -3.1471  -1.8240
 3Y0  H20  H  HCR5   0   0.267    3.2602  -1.9788   1.4701
 3Y0  H21  H  HCR5   0   0.283    1.4967  -0.6010   2.2041
 3Y0  H22  H  HSH1   0   0.212    2.0235   1.7446   2.6123
 3Y0  H23  H  HCH2   0   0.198    5.3947  -1.0935   1.6002
 3Y0  H24  H  HCH2   0   0.204    5.4784  -2.1023   0.1514
 3Y0  H25  H  HCH2   0   0.222    6.2728  -0.1280  -1.1616
 3Y0  H26  H  HCH2   0   0.221    6.1487   0.8739   0.2768
 3Y0  H27  H  HCH2   0   0.212    7.8389  -0.6061   1.4215
 3Y0  H28  H  HCH2   0   0.214    8.0074  -1.5314  -0.0561
 3Y0  H29  H  HCH2   0   0.209    8.7443   0.5453  -1.2577
 3Y0  H30  H  HCH2   0   0.208    8.5624   1.4582   0.2239
 3Y0  H31  H  HCH2   0   0.206   10.2939  -0.0120   1.3165
 3Y0  H32  H  HCH2   0   0.208   10.5147  -0.8527  -0.2033
 3Y0  H33  H  HCH2   0   0.207   11.1857   1.3114  -1.2880
 3Y0  H34  H  HCH2   0   0.206   10.9619   2.1360   0.2386
 3Y0  H35  H  HCH2   0   0.205   12.7365   0.6769   1.2674
 3Y0  H36  H  HCH2   0   0.206   12.9862  -0.0923  -0.2850
 3Y0  H37  H  HCH2   0   0.206   13.6059   2.1297  -1.2751
 3Y0  H38  H  HCH2   0   0.206   13.3575   2.8857   0.2830
 3Y0  H39  H  HCH2   0   0.205   15.1626   1.4373   1.2615
 3Y0  H40  H  HCH2   0   0.206   15.4251   0.7151  -0.3108
 3Y0  H41  H  HCH2   0   0.206   16.0146   2.9683  -1.2408
 3Y0  H42  H  HCH2   0   0.206   15.7547   3.6823   0.3354
 3Y0  H43  H  HCH2   0   0.205   17.5772   2.2400   1.2823
 3Y0  H44  H  HCH2   0   0.205   17.8433   1.5435  -0.3007
 3Y0  H45  H  HCH2   0   0.209   18.4200   3.8102  -1.1967
 3Y0  H46  H  HCH2   0   0.210   18.1585   4.5011   0.3877
 3Y0  H47  H  HCH3   0   0.225   20.5923   4.0975  -0.0003
 3Y0  H48  H  HCH3   0   0.215   20.0195   3.0779   1.3171
 3Y0  H49  H  HCH3   0   0.215   20.2797   2.3879  -0.2818

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
 3Y0  C8   C7   single    1.524  0.020  1.524
 3Y0  C8   C9   single    1.523  0.020  1.523
 3Y0  C7   C6   single    1.524  0.020  1.524
 3Y0  C5   C6   single    1.524  0.020  1.524
 3Y0  C5   C4   single    1.524  0.020  1.524
 3Y0  C3   C4   single    1.524  0.020  1.524
 3Y0  C3   C2   single    1.524  0.020  1.524
 3Y0  C10  C9   single    1.524  0.020  1.524
 3Y0  C10  C11  single    1.523  0.020  1.523
 3Y0  C2   C1   single    1.514  0.020  1.514
 3Y0  C1   O2D  single    1.413  0.020  1.413
 3Y0  S1   C1D  single    1.820  0.020  1.820
 3Y0  C12  C11  single    1.524  0.020  1.524
 3Y0  C12  C13  single    1.522  0.020  1.522
 3Y0  O2D  C2D  single    1.400  0.020  1.400
 3Y0  C1D  C2D  single    1.534  0.020  1.534
 3Y0  C1D  O4D  single    1.409  0.020  1.409
 3Y0  C2D  C3D  single    1.526  0.020  1.526
 3Y0  O4D  C4D  single    1.420  0.020  1.420
 3Y0  C3D  C4D  single    1.531  0.020  1.531
 3Y0  C3D  O3D  single    1.396  0.020  1.396
 3Y0  C4D  C5D  single    1.506  0.020  1.506
 3Y0  C5D  O5D  single    1.414  0.020  1.414
 3Y0  O5D  PN   single    1.637  0.020  1.637
 3Y0  O1A  PA   deloc     1.497  0.020  1.497
 3Y0  O2A  PA   deloc     1.501  0.020  1.501
 3Y0  PN   O3   single    1.648  0.020  1.648
 3Y0  PN   O1N  deloc     1.496  0.020  1.496
 3Y0  PN   O2N  deloc     1.493  0.020  1.493
 3Y0  O3   PA   single    1.635  0.020  1.635
 3Y0  PA   O5B  single    1.647  0.020  1.647
 3Y0  O5B  C5B  single    1.407  0.020  1.407
 3Y0  C5B  C4B  single    1.518  0.020  1.518
 3Y0  C4B  C3B  single    1.522  0.020  1.522
 3Y0  C4B  O4B  single    1.431  0.020  1.431
 3Y0  C3B  C2B  single    1.532  0.020  1.532
 3Y0  C3B  O3B  single    1.404  0.020  1.404
 3Y0  O4B  C1B  single    1.397  0.020  1.397
 3Y0  C2B  C1B  single    1.528  0.020  1.528
 3Y0  C2B  O2B  single    1.396  0.020  1.396
 3Y0  C8A  N7A  aromatic  1.302  0.020  1.302
 3Y0  C8A  N9A  aromatic  1.371  0.020  1.371
 3Y0  C1B  N9A  single    1.442  0.020  1.442
 3Y0  N7A  C5A  aromatic  1.371  0.020  1.371
 3Y0  N9A  C4A  aromatic  1.365  0.020  1.365
 3Y0  C5A  C4A  aromatic  1.386  0.020  1.386
 3Y0  C5A  C6A  aromatic  1.406  0.020  1.406
 3Y0  C4A  N3A  aromatic  1.331  0.020  1.331
 3Y0  C6A  N6A  single    1.336  0.020  1.336
 3Y0  C6A  N1A  aromatic  1.338  0.020  1.338
 3Y0  N3A  C2A  aromatic  1.321  0.020  1.321
 3Y0  N1A  C2A  aromatic  1.331  0.020  1.331
 3Y0  C5B  H2   single    0.970  0.020  1.090
 3Y0  C5B  H3   single    0.970  0.020  1.090
 3Y0  C4B  H4   single    0.970  0.020  1.090
 3Y0  C1B  H5   single    0.970  0.020  1.090
 3Y0  C8A  H6   single    0.930  0.020  1.080
 3Y0  N6A  H7   single    0.860  0.020  1.020
 3Y0  N6A  H8   single    0.860  0.020  1.020
 3Y0  C2A  H9   single    0.930  0.020  1.080
 3Y0  C2B  H10  single    0.970  0.020  1.090
 3Y0  O2B  H11  single    0.850  0.020  0.980
 3Y0  C3B  H12  single    0.970  0.020  1.090
 3Y0  O3B  H13  single    0.850  0.020  0.980
 3Y0  C5D  H15  single    0.970  0.020  1.090
 3Y0  C5D  H16  single    0.970  0.020  1.090
 3Y0  C4D  H17  single    0.970  0.020  1.090
 3Y0  C3D  H18  single    0.970  0.020  1.090
 3Y0  O3D  H19  single    0.850  0.020  0.980
 3Y0  C2D  H20  single    0.970  0.020  1.090
 3Y0  C1D  H21  single    0.970  0.020  1.090
 3Y0  S1   H22  single    1.200  0.020  1.300
 3Y0  C1   H23  single    0.970  0.020  1.090
 3Y0  C1   H24  single    0.970  0.020  1.090
 3Y0  C2   H25  single    0.970  0.020  1.090
 3Y0  C2   H26  single    0.970  0.020  1.090
 3Y0  C3   H27  single    0.970  0.020  1.090
 3Y0  C3   H28  single    0.970  0.020  1.090
 3Y0  C4   H29  single    0.970  0.020  1.090
 3Y0  C4   H30  single    0.970  0.020  1.090
 3Y0  C5   H31  single    0.970  0.020  1.090
 3Y0  C5   H32  single    0.970  0.020  1.090
 3Y0  C6   H33  single    0.970  0.020  1.090
 3Y0  C6   H34  single    0.970  0.020  1.090
 3Y0  C7   H35  single    0.970  0.020  1.090
 3Y0  C7   H36  single    0.970  0.020  1.090
 3Y0  C8   H37  single    0.970  0.020  1.090
 3Y0  C8   H38  single    0.970  0.020  1.090
 3Y0  C9   H39  single    0.970  0.020  1.090
 3Y0  C9   H40  single    0.970  0.020  1.090
 3Y0  C10  H41  single    0.970  0.020  1.090
 3Y0  C10  H42  single    0.970  0.020  1.090
 3Y0  C11  H43  single    0.970  0.020  1.090
 3Y0  C11  H44  single    0.970  0.020  1.090
 3Y0  C12  H45  single    0.970  0.020  1.090
 3Y0  C12  H46  single    0.970  0.020  1.090
 3Y0  C13  H47  single    0.970  0.020  1.090
 3Y0  C13  H48  single    0.970  0.020  1.090
 3Y0  C13  H49  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 3Y0  O5D  PN   O3   100.30  3.000
 3Y0  O3   PN   O1N  109.34  3.000
 3Y0  O5D  PN   O1N  110.26  3.000
 3Y0  O1N  PN   O2N  122.40  3.000
 3Y0  O3   PN   O2N  106.94  3.000
 3Y0  O5D  PN   O2N  105.32  3.000
 3Y0  PA   O3   PN   126.56  3.000
 3Y0  O2A  PA   O1A  119.46  3.000
 3Y0  O2A  PA   O5B  109.36  3.000
 3Y0  O1A  PA   O5B  109.40  3.000
 3Y0  O5B  PA   O3    92.93  3.000
 3Y0  O2A  PA   O3   110.84  3.000
 3Y0  O1A  PA   O3   111.59  3.000
 3Y0  C5B  O5B  PA   117.83  3.000
 3Y0  H3   C5B  H2   106.95  3.000
 3Y0  H3   C5B  C4B  108.25  3.000
 3Y0  H2   C5B  C4B  110.25  3.000
 3Y0  H3   C5B  O5B  110.89  3.000
 3Y0  H2   C5B  O5B  111.56  3.000
 3Y0  C4B  C5B  O5B  108.88  3.000
 3Y0  H4   C4B  C3B  110.97  3.000
 3Y0  H4   C4B  O4B  108.00  3.000
 3Y0  C3B  C4B  O4B  105.79  3.000
 3Y0  H4   C4B  C5B  109.23  3.000
 3Y0  O4B  C4B  C5B  110.78  3.000
 3Y0  C3B  C4B  C5B  111.97  3.000
 3Y0  C1B  O4B  C4B  110.80  3.000
 3Y0  H5   C1B  C2B  109.99  3.000
 3Y0  H5   C1B  N9A  106.07  3.000
 3Y0  C2B  C1B  N9A  114.04  3.000
 3Y0  H5   C1B  O4B  111.81  3.000
 3Y0  N9A  C1B  O4B  109.22  3.000
 3Y0  C2B  C1B  O4B  105.81  3.000
 3Y0  C4A  N9A  C8A  106.51  3.000
 3Y0  C4A  N9A  C1B  126.02  3.000
 3Y0  C8A  N9A  C1B  127.47  3.000
 3Y0  H6   C8A  N7A  124.62  3.000
 3Y0  H6   C8A  N9A  122.38  3.000
 3Y0  N7A  C8A  N9A  112.97  3.000
 3Y0  C5A  N7A  C8A  104.64  3.000
 3Y0  C4A  C5A  C6A  116.30  3.000
 3Y0  C6A  C5A  N7A  132.93  3.000
 3Y0  C4A  C5A  N7A  110.77  3.000
 3Y0  N1A  C6A  N6A  119.31  3.000
 3Y0  N1A  C6A  C5A  118.01  3.000
 3Y0  N6A  C6A  C5A  122.68  3.000
 3Y0  H8   N6A  H7   117.95  3.000
 3Y0  H8   N6A  C6A  120.00  3.000
 3Y0  H7   N6A  C6A  120.69  3.000
 3Y0  C2A  N1A  C6A  119.08  3.000
 3Y0  H9   C2A  N3A  116.12  3.000
 3Y0  H9   C2A  N1A  115.42  3.000
 3Y0  N3A  C2A  N1A  128.46  3.000
 3Y0  C4A  N3A  C2A  111.74  3.000
 3Y0  N3A  C4A  C5A  126.42  3.000
 3Y0  N3A  C4A  N9A  128.47  3.000
 3Y0  C5A  C4A  N9A  105.11  3.000
 3Y0  H10  C2B  C3B  109.06  3.000
 3Y0  H10  C2B  O2B  111.61  3.000
 3Y0  C3B  C2B  O2B  115.14  3.000
 3Y0  H10  C2B  C1B  109.33  3.000
 3Y0  O2B  C2B  C1B  110.16  3.000
 3Y0  C3B  C2B  C1B  100.96  3.000
 3Y0  H11  O2B  C2B  108.73  3.000
 3Y0  H12  C3B  O3B  111.71  3.000
 3Y0  H12  C3B  C2B  111.91  3.000
 3Y0  O3B  C3B  C2B  111.01  3.000
 3Y0  H12  C3B  C4B  111.88  3.000
 3Y0  O3B  C3B  C4B  108.98  3.000
 3Y0  C2B  C3B  C4B  100.84  3.000
 3Y0  H13  O3B  C3B  107.98  3.000
 3Y0  C5D  O5D  PN   119.74  3.000
 3Y0  H16  C5D  H15  107.31  3.000
 3Y0  H16  C5D  C4D  108.46  3.000
 3Y0  H15  C5D  C4D  109.69  3.000
 3Y0  H16  C5D  O5D  110.45  3.000
 3Y0  H15  C5D  O5D  111.88  3.000
 3Y0  C4D  C5D  O5D  108.99  3.000
 3Y0  H17  C4D  O4D  110.90  3.000
 3Y0  H17  C4D  C3D  109.22  3.000
 3Y0  O4D  C4D  C3D  103.35  3.000
 3Y0  H17  C4D  C5D  109.48  3.000
 3Y0  C3D  C4D  C5D  113.73  3.000
 3Y0  O4D  C4D  C5D  110.05  3.000
 3Y0  H18  C3D  C2D  108.06  3.000
 3Y0  H18  C3D  O3D  111.82  3.000
 3Y0  C2D  C3D  O3D  111.60  3.000
 3Y0  H18  C3D  C4D  108.50  3.000
 3Y0  O3D  C3D  C4D  115.33  3.000
 3Y0  C2D  C3D  C4D  100.81  3.000
 3Y0  H19  O3D  C3D  108.53  3.000
 3Y0  H20  C2D  O2D  111.78  3.000
 3Y0  H20  C2D  C1D  110.69  3.000
 3Y0  O2D  C2D  C1D  109.84  3.000
 3Y0  H20  C2D  C3D  112.95  3.000
 3Y0  C1D  C2D  C3D  101.12  3.000
 3Y0  O2D  C2D  C3D  109.96  3.000
 3Y0  H21  C1D  S1   107.64  3.000
 3Y0  H21  C1D  O4D  108.84  3.000
 3Y0  S1   C1D  O4D  112.98  3.000
 3Y0  H21  C1D  C2D  111.49  3.000
 3Y0  O4D  C1D  C2D  107.30  3.000
 3Y0  S1   C1D  C2D  108.65  3.000
 3Y0  C1D  O4D  C4D  109.99  3.000
 3Y0  H22  S1   C1D   95.74  3.000
 3Y0  C1   O2D  C2D  115.95  3.000
 3Y0  H24  C1   H23  107.21  3.000
 3Y0  H24  C1   C2   110.46  3.000
 3Y0  H23  C1   C2   109.70  3.000
 3Y0  H24  C1   O2D  110.68  3.000
 3Y0  H23  C1   O2D  110.35  3.000
 3Y0  C2   C1   O2D  108.44  3.000
 3Y0  H26  C2   H25  106.82  3.000
 3Y0  H26  C2   C3   109.33  3.000
 3Y0  H25  C2   C3   109.65  3.000
 3Y0  H26  C2   C1   108.78  3.000
 3Y0  H25  C2   C1   109.59  3.000
 3Y0  C3   C2   C1   112.49  3.000
 3Y0  H28  C3   H27  106.19  3.000
 3Y0  H28  C3   C4   109.67  3.000
 3Y0  H27  C3   C4   109.12  3.000
 3Y0  H28  C3   C2   109.86  3.000
 3Y0  H27  C3   C2   109.55  3.000
 3Y0  C4   C3   C2   112.25  3.000
 3Y0  H30  C4   H29  105.99  3.000
 3Y0  H30  C4   C5   109.11  3.000
 3Y0  H29  C4   C5   109.40  3.000
 3Y0  H30  C4   C3   108.91  3.000
 3Y0  H29  C4   C3   109.40  3.000
 3Y0  C5   C4   C3   113.74  3.000
 3Y0  H32  C5   H31  106.07  3.000
 3Y0  H32  C5   C6   109.61  3.000
 3Y0  H31  C5   C6   109.19  3.000
 3Y0  H32  C5   C4   109.66  3.000
 3Y0  H31  C5   C4   109.39  3.000
 3Y0  C6   C5   C4   112.72  3.000
 3Y0  H34  C6   H33  105.93  3.000
 3Y0  H34  C6   C7   109.19  3.000
 3Y0  H33  C6   C7   109.35  3.000
 3Y0  H34  C6   C5   108.96  3.000
 3Y0  H33  C6   C5   109.38  3.000
 3Y0  C7   C6   C5   113.73  3.000
 3Y0  H36  C7   H35  106.01  3.000
 3Y0  H36  C7   C8   109.48  3.000
 3Y0  H35  C7   C8   109.21  3.000
 3Y0  H36  C7   C6   109.56  3.000
 3Y0  H35  C7   C6   109.39  3.000
 3Y0  C8   C7   C6   112.94  3.000
 3Y0  H38  C8   H37  105.94  3.000
 3Y0  H38  C8   C9   109.28  3.000
 3Y0  H37  C8   C9   109.35  3.000
 3Y0  H38  C8   C7   109.06  3.000
 3Y0  H37  C8   C7   109.36  3.000
 3Y0  C9   C8   C7   113.58  3.000
 3Y0  H40  C9   H39  105.98  3.000
 3Y0  H40  C9   C10  109.38  3.000
 3Y0  H39  C9   C10  109.25  3.000
 3Y0  H40  C9   C8   109.48  3.000
 3Y0  H39  C9   C8   109.38  3.000
 3Y0  C10  C9   C8   113.12  3.000
 3Y0  H42  C10  H41  105.95  3.000
 3Y0  H42  C10  C11  109.35  3.000
 3Y0  H41  C10  C11  109.35  3.000
 3Y0  H42  C10  C9   109.17  3.000
 3Y0  H41  C10  C9   109.33  3.000
 3Y0  C11  C10  C9   113.42  3.000
 3Y0  H44  C11  H43  105.95  3.000
 3Y0  H44  C11  C12  109.25  3.000
 3Y0  H43  C11  C12  109.22  3.000
 3Y0  H44  C11  C10  109.44  3.000
 3Y0  H43  C11  C10  109.40  3.000
 3Y0  C12  C11  C10  113.31  3.000
 3Y0  H46  C12  H45  105.99  3.000
 3Y0  H46  C12  C13  109.68  3.000
 3Y0  H45  C12  C13  109.55  3.000
 3Y0  H46  C12  C11  109.22  3.000
 3Y0  H45  C12  C11  109.27  3.000
 3Y0  C13  C12  C11  112.90  3.000
 3Y0  H49  C13  H48  107.49  3.000
 3Y0  H49  C13  H47  107.55  3.000
 3Y0  H48  C13  H47  107.64  3.000
 3Y0  H49  C13  C12  111.09  3.000
 3Y0  H48  C13  C12  111.23  3.000
 3Y0  H47  C13  C12  111.64  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
 3Y0  CONST_01  C5A  N7A  C8A  N9A     0.00   0.0  0
 3Y0  CONST_02  N7A  C5A  C4A  N9A     0.00   0.0  0
 3Y0  CONST_03  C6A  C5A  C4A  N9A   180.00   0.0  0
 3Y0  CONST_04  C2A  N3A  C4A  N9A   180.00   0.0  0
 3Y0  CONST_05  C4A  C5A  N7A  C8A     0.00   0.0  0
 3Y0  CONST_06  C6A  C5A  N7A  C8A   180.00   0.0  0
 3Y0  CONST_07  C5A  C4A  N9A  C8A     0.00   0.0  0
 3Y0  CONST_08  N3A  C4A  N9A  C8A   180.00   0.0  0
 3Y0  CONST_09  C4A  N9A  C8A  N7A     0.00   0.0  0
 3Y0  CONST_10  N3A  C4A  C5A  N7A   180.00   0.0  0
 3Y0  CONST_11  N1A  C6A  C5A  N7A   180.00   0.0  0
 3Y0  CONST_12  C2A  N3A  C4A  C5A     0.00   0.0  0
 3Y0  CONST_13  C2A  N1A  C6A  C5A     0.00   0.0  0
 3Y0  CONST_14  N3A  C4A  C5A  C6A     0.00   0.0  0
 3Y0  CONST_15  N3A  C2A  N1A  C6A     0.00   0.0  0
 3Y0  CONST_16  C4A  C5A  C6A  N1A     0.00   0.0  0
 3Y0  CONST_17  C4A  N3A  C2A  N1A     0.00   0.0  0
 3Y0  CONST_18  N7A  C8A  N9A  C1B   180.00   0.0  0
 3Y0  CONST_19  C5A  C4A  N9A  C1B   180.00   0.0  0
 3Y0  CONST_20  N3A  C4A  N9A  C1B     0.00   0.0  0
 3Y0  CONST_21  N6A  C6A  C5A  N7A     0.00   0.0  0
 3Y0  CONST_22  C4A  C5A  C6A  N6A   180.00   0.0  0
 3Y0  CONST_23  C2A  N1A  C6A  N6A   180.00   0.0  0
 3Y0  CONST_24  H6   C8A  N9A  C1B     0.00   0.0  0
 3Y0  CONST_25  H9   C2A  N1A  C6A   180.00   0.0  0
 3Y0  CONST_26  H7   N6A  C6A  C5A     0.00   0.0  0
 3Y0  CONST_27  H8   N6A  C6A  C5A   180.00   0.0  0
 3Y0  Var_01    C4D  C5D  O5D  PN   -166.41  30.0  2
 3Y0  Var_02    C4B  C5B  O5B  PA   -147.49  30.0  3
 3Y0  Var_03    C2   C1   O2D  C2D  -171.95  30.0  1
 3Y0  Var_04    O1A  PA   O3   PN     66.26  30.0  3
 3Y0  Var_05    O5D  PN   O3   PA   -113.55  30.0  2
 3Y0  Var_06    C3   C2   C1   O2D   178.28  30.0  2
 3Y0  Var_07    C4   C3   C2   C1   -175.85  30.0  1
 3Y0  Var_08    C5   C4   C3   C2    179.32  30.0  3
 3Y0  Var_09    C6   C5   C4   C3   -176.34  30.0  1
 3Y0  Var_10    C7   C6   C5   C4    179.82  30.0  3
 3Y0  Var_11    C8   C7   C6   C5   -177.31  30.0  1
 3Y0  Var_12    C9   C8   C7   C6   -179.96  30.0  1
 3Y0  Var_13    C10  C9   C8   C7   -178.40  30.0  3
 3Y0  Var_14    C11  C10  C9   C8   -179.88  30.0  1
 3Y0  Var_15    C12  C11  C10  C9   -179.22  30.0  3
 3Y0  Var_16    C13  C12  C11  C10  -179.73  30.0  1
 3Y0  Var_17    H47  C13  C12  C11  -179.91  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
 3Y0  chir_03  C4B  C5B  C3B  O4B  positiv
 3Y0  chir_04  C1B  O4B  N9A  C2B  negativ
 3Y0  chir_05  C2B  O2B  C1B  C3B  negativ
 3Y0  chir_06  C3B  O3B  C4B  C2B  positiv
 3Y0  chir_07  C4D  O4D  C3D  C5D  negativ
 3Y0  chir_08  C3D  O3D  C2D  C4D  negativ
 3Y0  chir_09  C2D  O2D  C1D  C3D  negativ
 3Y0  chir_10  C1D  S1   O4D  C2D  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 3Y0  plan-1  C6A  0.020
 3Y0  plan-1  N6A  0.020
 3Y0  plan-1  H7   0.020
 3Y0  plan-1  H8   0.020
 3Y0  plan-2  C1B  0.020
 3Y0  plan-2  N9A  0.020
 3Y0  plan-2  C8A  0.020
 3Y0  plan-2  N7A  0.020
 3Y0  plan-2  C5A  0.020
 3Y0  plan-2  C6A  0.020
 3Y0  plan-2  N6A  0.020
 3Y0  plan-2  N1A  0.020
 3Y0  plan-2  C2A  0.020
 3Y0  plan-2  N3A  0.020
 3Y0  plan-2  C4A  0.020
 3Y0  plan-2  H6   0.020
 3Y0  plan-2  H9   0.020

