# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:12:19 2022
#   Inital geometry file: a 232 line input string
#   Ligand name: (2R,3R,4R,5S,6R)-3-amino-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)[C@H](O[C@H](CO)[C@H]1O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
#
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
 24G  24G  '(2R,3R,4R,5S,6R)-3-amino-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate (non-preferred name)'  ligand  101  52  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_24G
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
 24G  C36  C  CR16   0  -0.205  -2.0601   0.6532  -1.6916
 24G  C37  C  CR16   0   0.139  -2.2607   1.1819  -0.4719
 24G  C35  C  CR6    0   0.698  -0.7191   0.4633  -2.1630
 24G  C33  C  CR6    0   0.877   0.0814   1.4341  -0.0448
 24G  C3   C  CH1    0  -0.082  -1.6854  -4.0266  -0.0776
 24G  C2   C  CH1    0  -0.029  -0.8741  -3.1872  -1.0587
 24G  C1   C  CH1    0   0.053  -1.1102  -3.6815  -2.4844
 24G  C26  C  CH1    0  -0.041  -2.7399   3.4998   3.0800
 24G  C27  C  CH1    0   0.033  -2.0031   3.4926   1.7363
 24G  C25  C  CH1    0  -0.005  -3.4137   2.1318   3.0405
 24G  C6   C  CH1    0  -0.097  -2.6173  -3.6099  -2.7874
 24G  C28  C  CH1    0   0.158  -1.5322   2.0441   1.6883
 24G  C4   C  CH1    0   0.246  -3.1577  -3.9002  -0.4885
 24G  C52  C  CH3    0  -0.634  16.0156   4.6364   0.4291
 24G  C14  C  CH2    0  -0.572   2.5609  -2.4595   0.0745
 24G  C24  C  CH2    0  -0.151  -4.8133   2.2475   2.4647
 24G  C7   C  CH2    0  -0.034  -2.9271  -4.2386  -4.1295
 24G  C51  C  CH2    0  -0.428  14.5376   4.7647   0.0875
 24G  C50  C  CH2    0  -0.414  13.7469   3.4997   0.3976
 24G  C49  C  CH2    0  -0.401  12.2668   3.6124   0.0560
 24G  C48  C  CH2    0  -0.388  11.4826   2.3400   0.3499
 24G  C47  C  CH2    0  -0.394  10.0026   2.4500   0.0063
 24G  C46  C  CH2    0  -0.367   9.2253   1.1682   0.2767
 24G  C45  C  CH2    0  -0.360   7.7444   1.2764  -0.0638
 24G  C42  C  CH2    0  -0.376   4.7503  -1.2203   0.0530
 24G  C40  C  CH1    0  -0.033   3.2428  -1.1090  -0.1366
 24G  N34  N  NR16   0  -0.724   0.2543   0.9220  -1.3033
 24G  N32  N  NR6    0  -0.456  -1.2387   1.5562   0.3490
 24G  O39  O  O      0  -0.669  -0.3975  -0.0629  -3.2238
 24G  O38  O  O      0  -0.817   1.0193   1.7621   0.6508
 24G  O15  O  O      0  -0.682   0.4449  -1.4295   0.4789
 24G  O18  O  OP    -1  -0.851  -5.9678  -3.1313   0.1199
 24G  O29  O  O2     0  -0.615  -2.5895   1.3007   2.2163
 24G  O5   O  O2     0  -0.476  -3.3573  -4.3144  -1.8078
 24G  O9   O  OH1    0  -0.814  -0.3461  -2.9982  -3.4387
 24G  O31  O  OH1    0  -0.770  -0.9189   4.3658   1.6481
 24G  O8   O  OH1    0  -0.812  -4.2938  -4.0717  -4.4201
 24G  O41  O  OH1    0  -0.852   2.8933  -0.5609  -1.3943
 24G  O17  O  O      0  -1.035  -5.3085  -1.4695  -1.7721
 24G  O10  O  O2     0  -0.484   0.5225  -3.2749  -0.7852
 24G  O12  O  O2     0  -0.586  -3.5083  -2.5682  -0.2839
 24G  O23  O  O2     0  -0.553  -5.3725   0.9816   2.2122
 24G  P16  P  P      0   1.361  -5.0727  -2.0596  -0.4211
 24G  P20  P  P      0   1.232  -5.7927   0.5035   0.6927
 24G  H1   H  HCR6   0   0.228  -2.9027   0.3336  -2.2854
 24G  H2   H  HCR6   0   0.284  -3.2688   1.3247  -0.1014
 24G  H3   H  HCH1   0   0.327  -1.4054  -5.0785  -0.2032
 24G  H4   H  HCH1   0   0.269  -1.1877  -2.1420  -0.9779
 24G  H5   H  HCH1   0   0.306  -0.7994  -4.7324  -2.5454
 24G  H6   H  HCH1   0   0.335  -3.4751   4.3138   3.1344
 24G  H7   H  HCH1   0   0.327  -2.7305   3.6638   0.9302
 24G  H8   H  HCH1   0   0.363  -3.4556   1.6884   4.0401
 24G  H9   H  HCH1   0   0.281  -2.9318  -2.5567  -2.8080
 24G  H10  H  HCH1   0   0.258  -0.6199   1.9270   2.2781
 24G  H11  H  HCH1   0   0.281  -3.7735  -4.5727   0.1182
 24G  H12  H  HCH3   0   0.260  16.1583   4.4296   1.4915
 24G  H13  H  HCH3   0   0.190  16.4776   3.8190  -0.1281
 24G  H14  H  HCH3   0   0.206  16.5644   5.5486   0.1925
 24G  H15  H  HCH2   0   0.405   2.7934  -2.8315   1.0772
 24G  H16  H  HCH2   0   0.324   2.9408  -3.2010  -0.6322
 24G  H17  H  HCH2   0   0.303  -5.4306   2.7744   3.2004
 24G  H18  H  HCH2   0   0.178  -4.7988   2.8624   1.5615
 24G  H19  H  HCH2   0   0.234  -2.2944  -3.7604  -4.8843
 24G  H20  H  HCH2   0   0.318  -2.6440  -5.3008  -4.0986
 24G  H21  H  HCH2   0   0.168  14.1044   5.6068   0.6363
 24G  H22  H  HCH2   0   0.232  14.4269   5.0076  -0.9740
 24G  H23  H  HCH2   0   0.214  14.1832   2.6575  -0.1516
 24G  H24  H  HCH2   0   0.221  13.8574   3.2546   1.4600
 24G  H25  H  HCH2   0   0.184  11.8274   4.4484   0.6120
 24G  H26  H  HCH2   0   0.192  12.1583   3.8665  -1.0044
 24G  H27  H  HCH2   0   0.171  11.9231   1.5064  -0.2086
 24G  H28  H  HCH2   0   0.215  11.5912   2.0823   1.4094
 24G  H29  H  HCH2   0   0.208   9.5573   3.2742   0.5748
 24G  H30  H  HCH2   0   0.211   9.8950   2.7208  -1.0500
 24G  H31  H  HCH2   0   0.219   9.6704   0.3477  -0.2973
 24G  H32  H  HCH2   0   0.216   9.3355   0.8914   1.3312
 24G  H33  H  HCH2   0   0.190   7.2939   2.0838   0.5244
 24G  H34  H  HCH2   0   0.195   7.6335   1.5709  -1.1133
 24G  H35  H  HCH2   0   0.123   7.4197  -0.8167  -0.4278
 24G  H36  H  HCH2   0   0.256   7.1023  -0.3259   1.2209
 24G  H41  H  HCH1   0   0.259   2.8492  -0.4003   0.5968
 24G  H42  H  HNR6   0   0.341   1.2133   0.6919  -1.5444
 24G  H48  H  HOH1   0   0.407  -0.4809  -2.0398  -3.3562
 24G  H50  H  HOH1   0   0.429  -1.2408   5.2341   1.3867
 24G  H51  H  HOH1   0   0.435  -4.4489  -4.4142  -5.3047
 24G  H52  H  HOH1   0   0.427   3.2412  -1.1288  -2.0905
 24G  H39  H  HCH2   0   0.196   5.1543  -1.9774  -0.6302
 24G  C43  C  CH2    0  -0.409   5.4919   0.0963  -0.1414
 24G  O30  O  OH1    0  -0.630  -1.8397   3.5443   4.1565
 24G  O21  O  OP    -1  -0.770  -7.2407   0.1287   0.7133
 24G  O22  O  O      0  -0.776  -5.2717   1.4957  -0.3049
 24G  O19  O  O2     0  -0.717  -4.8890  -0.8635   0.6924
 24G  N11  N  NH2    0  -0.783  -1.4153  -3.6631   1.2945
 24G  C13  C  C      0   0.717   1.0661  -2.3284  -0.0276
 24G  H40  H  HCH2   0   0.323   4.9372  -1.5964   1.0639
 24G  H43  H  HNH2   0   0.346  -1.7556  -2.7265   1.4743
 24G  C44  C  CH2    0  -0.380   6.9773  -0.0173   0.1770
 24G  H37  H  HCH2   0   0.150   5.0426   0.8670   0.4947
 24G  H38  H  HCH2   0   0.178   5.3667   0.4411  -1.1712
 24G  H44  H  HNH2   0   0.364  -1.9248  -4.2807   1.9147
 24G  H49  H  HOH1   0   0.413  -1.2311   4.2764   4.0051

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
 24G  O38  C33  double  1.213  0.020  1.213
 24G  C33  N34  single  1.370  0.020  1.370
 24G  C33  N32  single  1.383  0.020  1.383
 24G  N34  C35  single  1.377  0.020  1.377
 24G  O31  C27  single  1.395  0.020  1.395
 24G  O39  C35  double  1.227  0.020  1.227
 24G  C35  C36  single  1.434  0.020  1.434
 24G  N32  C28  single  1.455  0.020  1.455
 24G  N32  C37  single  1.363  0.020  1.363
 24G  C28  C27  single  1.524  0.020  1.524
 24G  C28  O29  single  1.396  0.020  1.396
 24G  C27  C26  single  1.532  0.020  1.532
 24G  O30  C26  single  1.404  0.020  1.404
 24G  O29  C25  single  1.432  0.020  1.432
 24G  C37  C36  double  1.344  0.020  1.344
 24G  C26  C25  single  1.525  0.020  1.525
 24G  C25  C24  single  1.518  0.020  1.518
 24G  O8   C7   single  1.407  0.020  1.407
 24G  C7   C6   single  1.514  0.020  1.514
 24G  C24  O23  single  1.407  0.020  1.407
 24G  O23  P20  single  1.647  0.020  1.647
 24G  O9   C1   single  1.401  0.020  1.401
 24G  O22  P20  deloc   1.500  0.020  1.500
 24G  C6   C1   single  1.539  0.020  1.539
 24G  C6   O5   single  1.415  0.020  1.415
 24G  C1   C2   single  1.527  0.020  1.527
 24G  P20  O19  single  1.639  0.020  1.639
 24G  P20  O21  deloc   1.496  0.020  1.496
 24G  O5   C4   single  1.397  0.020  1.397
 24G  C49  C50  single  1.523  0.020  1.523
 24G  C49  C48  single  1.523  0.020  1.523
 24G  C52  C51  single  1.522  0.020  1.522
 24G  C50  C51  single  1.524  0.020  1.524
 24G  O19  P16  single  1.644  0.020  1.644
 24G  C47  C48  single  1.523  0.020  1.523
 24G  C47  C46  single  1.523  0.020  1.523
 24G  C2   O10  single  1.426  0.020  1.426
 24G  C2   C3   single  1.525  0.020  1.525
 24G  O15  C13  double  1.204  0.020  1.204
 24G  O10  C13  single  1.329  0.020  1.329
 24G  C4   O12  single  1.392  0.020  1.392
 24G  C4   C3   single  1.534  0.020  1.534
 24G  O12  P16  single  1.651  0.020  1.651
 24G  C13  C14  single  1.504  0.020  1.504
 24G  P16  O17  deloc   1.493  0.020  1.493
 24G  P16  O18  deloc   1.498  0.020  1.498
 24G  C45  C46  single  1.523  0.020  1.523
 24G  C45  C44  single  1.523  0.020  1.523
 24G  C3   N11  single  1.445  0.020  1.445
 24G  C43  C44  single  1.523  0.020  1.523
 24G  C43  C42  single  1.524  0.020  1.524
 24G  C40  C14  single  1.528  0.020  1.528
 24G  C40  C42  single  1.523  0.020  1.523
 24G  C40  O41  single  1.416  0.020  1.416
 24G  C36  H1   single  0.930  0.020  1.080
 24G  C37  H2   single  0.930  0.020  1.080
 24G  C3   H3   single  0.970  0.020  1.090
 24G  C2   H4   single  0.970  0.020  1.090
 24G  C1   H5   single  0.970  0.020  1.090
 24G  C26  H6   single  0.970  0.020  1.090
 24G  C27  H7   single  0.970  0.020  1.090
 24G  C25  H8   single  0.970  0.020  1.090
 24G  C6   H9   single  0.970  0.020  1.090
 24G  C28  H10  single  0.970  0.020  1.090
 24G  C4   H11  single  0.970  0.020  1.090
 24G  C52  H12  single  0.970  0.020  1.090
 24G  C52  H13  single  0.970  0.020  1.090
 24G  C52  H14  single  0.970  0.020  1.090
 24G  C14  H15  single  0.970  0.020  1.090
 24G  C14  H16  single  0.970  0.020  1.090
 24G  C24  H17  single  0.970  0.020  1.090
 24G  C24  H18  single  0.970  0.020  1.090
 24G  C7   H19  single  0.970  0.020  1.090
 24G  C7   H20  single  0.970  0.020  1.090
 24G  C51  H21  single  0.970  0.020  1.090
 24G  C51  H22  single  0.970  0.020  1.090
 24G  C50  H23  single  0.970  0.020  1.090
 24G  C50  H24  single  0.970  0.020  1.090
 24G  C49  H25  single  0.970  0.020  1.090
 24G  C49  H26  single  0.970  0.020  1.090
 24G  C48  H27  single  0.970  0.020  1.090
 24G  C48  H28  single  0.970  0.020  1.090
 24G  C47  H29  single  0.970  0.020  1.090
 24G  C47  H30  single  0.970  0.020  1.090
 24G  C46  H31  single  0.970  0.020  1.090
 24G  C46  H32  single  0.970  0.020  1.090
 24G  C45  H33  single  0.970  0.020  1.090
 24G  C45  H34  single  0.970  0.020  1.090
 24G  C44  H35  single  0.970  0.020  1.090
 24G  C44  H36  single  0.970  0.020  1.090
 24G  C43  H37  single  0.970  0.020  1.090
 24G  C43  H38  single  0.970  0.020  1.090
 24G  C42  H39  single  0.970  0.020  1.090
 24G  C42  H40  single  0.970  0.020  1.090
 24G  C40  H41  single  0.970  0.020  1.090
 24G  N34  H42  single  0.860  0.020  1.020
 24G  N11  H43  single  0.890  0.020  1.040
 24G  N11  H44  single  0.890  0.020  1.040
 24G  O9   H48  single  0.850  0.020  0.980
 24G  O30  H49  single  0.850  0.020  0.980
 24G  O31  H50  single  0.850  0.020  0.980
 24G  O8   H51  single  0.850  0.020  0.980
 24G  O41  H52  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
 24G  H1   C36  C35  120.66  3.000
 24G  H1   C36  C37  119.94  3.000
 24G  C35  C36  C37  119.33  3.000
 24G  H2   C37  N32  117.09  3.000
 24G  H2   C37  C36  120.06  3.000
 24G  N32  C37  C36  122.85  3.000
 24G  O39  C35  N34  119.82  3.000
 24G  O39  C35  C36  125.88  3.000
 24G  N34  C35  C36  114.30  3.000
 24G  O38  C33  N32  123.43  3.000
 24G  N32  C33  N34  114.53  3.000
 24G  O38  C33  N34  122.04  3.000
 24G  H3   C3   N11  107.61  3.000
 24G  H3   C3   C4   107.08  3.000
 24G  N11  C3   C4   114.41  3.000
 24G  H3   C3   C2   108.58  3.000
 24G  N11  C3   C2   111.90  3.000
 24G  C4   C3   C2   107.04  3.000
 24G  H4   C2   O10  108.98  3.000
 24G  H4   C2   C1   109.50  3.000
 24G  O10  C2   C1   108.09  3.000
 24G  H4   C2   C3   109.01  3.000
 24G  O10  C2   C3   111.34  3.000
 24G  C1   C2   C3   109.89  3.000
 24G  H5   C1   O9   105.95  3.000
 24G  H5   C1   C6   108.12  3.000
 24G  O9   C1   C6   112.17  3.000
 24G  H5   C1   C2   108.54  3.000
 24G  C6   C1   C2   108.67  3.000
 24G  O9   C1   C2   113.19  3.000
 24G  H6   C26  O30  111.57  3.000
 24G  H6   C26  C25  111.74  3.000
 24G  O30  C26  C25  109.36  3.000
 24G  H6   C26  C27  111.64  3.000
 24G  C25  C26  C27  100.69  3.000
 24G  O30  C26  C27  111.36  3.000
 24G  H7   C27  O31  111.75  3.000
 24G  H7   C27  C28  109.23  3.000
 24G  O31  C27  C28  110.66  3.000
 24G  H7   C27  C26  108.91  3.000
 24G  C28  C27  C26  100.40  3.000
 24G  O31  C27  C26  115.23  3.000
 24G  H8   C25  O29  108.23  3.000
 24G  H8   C25  C24  110.00  3.000
 24G  O29  C25  C24  110.90  3.000
 24G  H8   C25  C26  110.89  3.000
 24G  C24  C25  C26  110.41  3.000
 24G  O29  C25  C26  106.34  3.000
 24G  H9   C6   O5   109.89  3.000
 24G  H9   C6   C7   108.82  3.000
 24G  O5   C6   C7   107.44  3.000
 24G  H9   C6   C1   109.18  3.000
 24G  O5   C6   C1   110.64  3.000
 24G  C7   C6   C1   110.83  3.000
 24G  H10  C28  O29  111.79  3.000
 24G  H10  C28  N32  107.01  3.000
 24G  O29  C28  N32  108.80  3.000
 24G  H10  C28  C27  110.05  3.000
 24G  O29  C28  C27  105.08  3.000
 24G  N32  C28  C27  114.20  3.000
 24G  H11  C4   O12  111.37  3.000
 24G  H11  C4   O5   105.11  3.000
 24G  O12  C4   O5   112.73  3.000
 24G  H11  C4   C3   109.92  3.000
 24G  O12  C4   C3   106.33  3.000
 24G  O5   C4   C3   111.45  3.000
 24G  H14  C52  H13  107.61  3.000
 24G  H14  C52  H12  107.68  3.000
 24G  H13  C52  H12  107.43  3.000
 24G  H14  C52  C51  111.67  3.000
 24G  H13  C52  C51  111.06  3.000
 24G  H12  C52  C51  111.18  3.000
 24G  H16  C14  H15  106.74  3.000
 24G  H16  C14  C40  110.81  3.000
 24G  H15  C14  C40  109.41  3.000
 24G  H16  C14  C13  111.16  3.000
 24G  H15  C14  C13  107.64  3.000
 24G  C40  C14  C13  110.93  3.000
 24G  H18  C24  H17  106.97  3.000
 24G  H18  C24  O23  111.30  3.000
 24G  H17  C24  O23  109.24  3.000
 24G  H18  C24  C25  110.13  3.000
 24G  H17  C24  C25  107.55  3.000
 24G  O23  C24  C25  111.47  3.000
 24G  H20  C7   H19  107.01  3.000
 24G  H20  C7   O8   111.74  3.000
 24G  H19  C7   O8   111.53  3.000
 24G  H20  C7   C6   108.88  3.000
 24G  H19  C7   C6   108.15  3.000
 24G  O8   C7   C6   109.42  3.000
 24G  H22  C51  H21  105.99  3.000
 24G  H22  C51  C50  109.22  3.000
 24G  H21  C51  C50  109.35  3.000
 24G  H22  C51  C52  109.54  3.000
 24G  H21  C51  C52  109.67  3.000
 24G  C50  C51  C52  112.84  3.000
 24G  H24  C50  H23  105.89  3.000
 24G  H24  C50  C49  109.38  3.000
 24G  H23  C50  C49  109.35  3.000
 24G  H24  C50  C51  109.31  3.000
 24G  H23  C50  C51  109.23  3.000
 24G  C49  C50  C51  113.40  3.000
 24G  H26  C49  H25  105.92  3.000
 24G  H26  C49  C48  109.23  3.000
 24G  H25  C49  C48  109.44  3.000
 24G  H26  C49  C50  109.29  3.000
 24G  H25  C49  C50  109.41  3.000
 24G  C48  C49  C50  113.28  3.000
 24G  H28  C48  H27  105.90  3.000
 24G  H28  C48  C47  109.36  3.000
 24G  H27  C48  C47  109.30  3.000
 24G  H28  C48  C49  109.38  3.000
 24G  H27  C48  C49  109.28  3.000
 24G  C47  C48  C49  113.35  3.000
 24G  H30  C47  H29  105.92  3.000
 24G  H30  C47  C46  109.21  3.000
 24G  H29  C47  C46  109.48  3.000
 24G  H30  C47  C48  109.31  3.000
 24G  H29  C47  C48  109.39  3.000
 24G  C46  C47  C48  113.26  3.000
 24G  H32  C46  H31  105.91  3.000
 24G  H32  C46  C45  109.32  3.000
 24G  H31  C46  C45  109.33  3.000
 24G  H32  C46  C47  109.40  3.000
 24G  H31  C46  C47  109.25  3.000
 24G  C45  C46  C47  113.36  3.000
 24G  H34  C45  H33  105.93  3.000
 24G  H34  C45  C44  109.19  3.000
 24G  H33  C45  C44  109.50  3.000
 24G  H34  C45  C46  109.37  3.000
 24G  H33  C45  C46  109.39  3.000
 24G  C44  C45  C46  113.20  3.000
 24G  H40  C42  H39  105.97  3.000
 24G  H40  C42  C40  108.00  3.000
 24G  H39  C42  C40  109.72  3.000
 24G  H40  C42  C43  109.36  3.000
 24G  H39  C42  C43  109.73  3.000
 24G  C40  C42  C43  113.74  3.000
 24G  H41  C40  O41  104.84  3.000
 24G  H41  C40  C42  108.67  3.000
 24G  O41  C40  C42  112.53  3.000
 24G  H41  C40  C14  108.64  3.000
 24G  O41  C40  C14  110.78  3.000
 24G  C42  C40  C14  111.09  3.000
 24G  H42  N34  C33  114.97  3.000
 24G  H42  N34  C35  116.34  3.000
 24G  C33  N34  C35  127.51  3.000
 24G  C28  N32  C33  118.96  3.000
 24G  C28  N32  C37  119.67  3.000
 24G  C33  N32  C37  121.32  3.000
 24G  C28  O29  C25  110.16  3.000
 24G  C4   O5   C6   115.55  3.000
 24G  H48  O9   C1   110.36  3.000
 24G  H50  O31  C27  108.78  3.000
 24G  H51  O8   C7   107.73  3.000
 24G  H52  O41  C40  108.94  3.000
 24G  C2   O10  C13  117.80  3.000
 24G  P16  O12  C4   121.41  3.000
 24G  P20  O23  C24  121.88  3.000
 24G  O19  P16  O12   93.55  3.000
 24G  O12  P16  O17  110.29  3.000
 24G  O19  P16  O17  110.05  3.000
 24G  O17  P16  O18  121.02  3.000
 24G  O12  P16  O18  108.42  3.000
 24G  O19  P16  O18  110.04  3.000
 24G  O19  P20  O23   95.83  3.000
 24G  O19  P20  O22  111.10  3.000
 24G  O23  P20  O22  109.44  3.000
 24G  O19  P20  O21  108.95  3.000
 24G  O22  P20  O21  120.73  3.000
 24G  O23  P20  O21  107.87  3.000
 24G  H38  C43  H37  106.14  3.000
 24G  H38  C43  C42  109.70  3.000
 24G  H37  C43  C42  109.52  3.000
 24G  H38  C43  C44  109.40  3.000
 24G  H37  C43  C44  109.32  3.000
 24G  C42  C43  C44  112.55  3.000
 24G  H49  O30  C26  107.96  3.000
 24G  P20  O19  P16  123.04  3.000
 24G  H44  N11  H43  106.63  3.000
 24G  H44  N11  C3   109.52  3.000
 24G  H43  N11  C3   109.78  3.000
 24G  O10  C13  O15  124.09  3.000
 24G  O10  C13  C14  112.54  3.000
 24G  O15  C13  C14  123.31  3.000
 24G  H36  C44  H35  105.92  3.000
 24G  H36  C44  C43  109.35  3.000
 24G  H35  C44  C43  109.43  3.000
 24G  H36  C44  C45  109.42  3.000
 24G  H35  C44  C45  109.21  3.000
 24G  C43  C44  C45  113.25  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
 24G  CONST_01  C33  N34  C35  C36     0.00   0.0  0
 24G  CONST_02  N34  C33  N32  C37     0.00   0.0  0
 24G  CONST_03  N32  C33  N34  C35     0.00   0.0  0
 24G  CONST_04  N34  C33  N32  C28   180.00   0.0  0
 24G  CONST_05  O38  C33  N32  C37   180.00   0.0  0
 24G  CONST_06  O38  C33  N34  C35   180.00   0.0  0
 24G  CONST_07  O39  C35  N34  C33   180.00   0.0  0
 24G  CONST_08  O38  C33  N32  C28     0.00   0.0  0
 24G  CONST_09  H42  N34  C35  C36   180.00   0.0  0
 24G  Var_01    O15  C13  O10  C2      2.68  30.0  3
 24G  Var_02    O19  P16  O12  C4    149.62  30.0  3
 24G  Var_03    C49  C50  C51  C52  -179.80  30.0  1
 24G  Var_04    O22  P20  O23  C24     9.63  30.0  3
 24G  Var_05    C48  C49  C50  C51   179.23  30.0  1
 24G  Var_06    C47  C48  C49  C50  -179.88  30.0  3
 24G  Var_07    C46  C47  C48  C49   178.93  30.0  1
 24G  Var_08    C45  C46  C47  C48   179.90  30.0  3
 24G  Var_09    C44  C45  C46  C47   178.64  30.0  1
 24G  Var_10    C43  C44  C45  C46   179.05  30.0  3
 24G  Var_11    C42  C43  C44  C45   177.77  30.0  1
 24G  Var_12    C40  C42  C43  C44   174.81  30.0  3
 24G  Var_13    H12  C52  C51  C50   -60.16  30.0  3
 24G  Var_14    H17  C24  O23  P20   123.40  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
 24G  chir_01  C3   C2   C4   N11  positiv
 24G  chir_02  C2   O10  C1   C3   negativ
 24G  chir_03  C1   O9   C2   C6   negativ
 24G  chir_04  C26  C27  O30  C25  positiv
 24G  chir_05  C27  O31  C28  C26  negativ
 24G  chir_06  C25  O29  C26  C24  negativ
 24G  chir_07  C6   C7   C1   O5   positiv
 24G  chir_08  C28  O29  N32  C27  negativ
 24G  chir_09  C4   O5   O12  C3   positiv
 24G  chir_10  C40  O41  C42  C14  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
 24G  plan-1  C36  0.020
 24G  plan-1  C37  0.020
 24G  plan-1  C35  0.020
 24G  plan-1  C33  0.020
 24G  plan-1  C28  0.020
 24G  plan-1  N34  0.020
 24G  plan-1  N32  0.020
 24G  plan-1  O39  0.020
 24G  plan-1  O38  0.020
 24G  plan-1  H1   0.020
 24G  plan-1  H2   0.020
 24G  plan-1  H42  0.020
 24G  plan-2  C14  0.020
 24G  plan-2  O15  0.020
 24G  plan-2  O10  0.020
 24G  plan-2  C13  0.020

