# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 14:55:06 2020
#   Inital geometry file: a 222 line input string
#   Ligand name: [(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
#
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
 SBJ  SBJ  '[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate'  ligand  102  41  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SBJ
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
 SBJ  C48  C  CH3    0  -0.662   18.9951   2.9732  -1.6793
 SBJ  C47  C  CH2    0  -0.419   17.9087   1.9068  -1.7010
 SBJ  C46  C  CH2    0  -0.406   16.5795   2.4026  -1.1447
 SBJ  C45  C  CH2    0  -0.411   15.4831   1.3448  -1.1629
 SBJ  C44  C  CH2    0  -0.411   14.1527   1.8467  -0.6154
 SBJ  C43  C  CH2    0  -0.411   13.0543   0.7909  -0.6356
 SBJ  C42  C  CH2    0  -0.411   11.7230   1.2955  -0.0931
 SBJ  C41  C  CH2    0  -0.411   10.6239   0.2405  -0.1145
 SBJ  C40  C  CH2    0  -0.411    9.2906   0.7469   0.4214
 SBJ  C39  C  CH2    0  -0.411    8.1918  -0.3086   0.3991
 SBJ  C38  C  CH2    0  -0.411    6.8541   0.2012   0.9201
 SBJ  C37  C  CH2    0  -0.412    5.7562  -0.8552   0.8988
 SBJ  C36  C  CH2    0  -0.411    4.4096  -0.3342   1.3841
 SBJ  C35  C  CH2    0  -0.412    3.3116  -1.3906   1.3704
 SBJ  C34  C  CH2    0  -0.415    1.9508  -0.8414   1.7777
 SBJ  C33  C  CH2    0  -0.419    0.8551  -1.8999   1.7843
 SBJ  C32  C  CH2    0  -0.580   -0.5093  -1.2968   2.0840
 SBJ  C31  C  C      0   0.609   -1.6183  -2.3115   2.1460
 SBJ  O31  O  O      0  -0.453   -1.4672  -3.4873   2.3662
 SBJ  O2   O  O2     0  -0.465   -2.8057  -1.7449   1.9544
 SBJ  C2   C  CH1    0  -0.043   -3.9885  -2.5501   2.0370
 SBJ  C1   C  CH2    0  -0.183   -4.2288  -3.3212   0.7494
 SBJ  O3P  O  O2     0  -0.608   -4.2870  -2.4571  -0.3586
 SBJ  P    P  P      0   1.372   -5.4823  -2.5992  -1.4682
 SBJ  O1P  O  OP    -1  -0.787   -5.2517  -1.4890  -2.4428
 SBJ  O2P  O  O      0  -0.812   -5.5880  -4.0199  -1.9421
 SBJ  O4P  O  O2     0  -0.611   -6.7522  -2.2725  -0.4851
 SBJ  C4   C  CH2    0  -0.153   -8.0580  -2.6807  -0.8415
 SBJ  C5   C  CH2    0  -0.311   -9.0455  -1.5394  -0.7122
 SBJ  N6   N  NH2    0  -0.770   -8.8077  -0.4950  -1.6916
 SBJ  C3   C  CH2    0  -0.191   -5.1183  -1.6310   2.4476
 SBJ  O3   O  O2     0  -0.448   -5.2209  -0.5579   1.5210
 SBJ  C11  C  C      0   0.623   -6.3713   0.1002   1.4461
 SBJ  O11  O  O      0  -0.471   -7.2752  -0.0607   2.2313
 SBJ  C12  C  CH2    0  -0.599   -6.3936   1.0395   0.2765
 SBJ  C13  C  CH2    0  -0.414   -7.5337   2.0423   0.3114
 SBJ  C14  C  CH2    0  -0.416   -7.5311   2.9319  -0.9248
 SBJ  C15  C  CH2    0  -0.412   -8.6767   3.9350  -0.9440
 SBJ  C16  C  CH2    0  -0.405   -8.6552   4.8481  -2.1636
 SBJ  C17  C  CH2    0  -0.419   -9.8064   5.8459  -2.1903
 SBJ  C18  C  CH3    0  -0.662   -9.7635   6.7712  -3.3987
 SBJ  H1   H  HCH3   0   0.215   18.6956   3.8510  -2.2555
 SBJ  H2   H  HCH3   0   0.216   19.2044   3.3054  -0.6609
 SBJ  H3   H  HCH3   0   0.225   19.9295   2.6044  -2.1039
 SBJ  H4   H  HCH2   0   0.209   17.7630   1.5562  -2.7275
 SBJ  H5   H  HCH2   0   0.210   18.2378   1.0342  -1.1280
 SBJ  H6   H  HCH2   0   0.205   16.7262   2.7550  -0.1176
 SBJ  H7   H  HCH2   0   0.205   16.2506   3.2760  -1.7192
 SBJ  H8   H  HCH2   0   0.205   15.3412   0.9892  -2.1895
 SBJ  H9   H  HCH2   0   0.206   15.8088   0.4733  -0.5838
 SBJ  H10  H  HCH2   0   0.205   14.2940   2.2018   0.4114
 SBJ  H11  H  HCH2   0   0.206   13.8283   2.7187  -1.1945
 SBJ  H12  H  HCH2   0   0.205   12.9151   0.4339  -1.6621
 SBJ  H13  H  HCH2   0   0.206   13.3769  -0.0801  -0.0542
 SBJ  H14  H  HCH2   0   0.205   11.8616   1.6526   0.9334
 SBJ  H15  H  HCH2   0   0.206   11.4010   2.1666  -0.6749
 SBJ  H16  H  HCH2   0   0.205   10.4884  -0.1193  -1.1405
 SBJ  H17  H  HCH2   0   0.206   10.9441  -0.6291   0.4705
 SBJ  H18  H  HCH2   0   0.205    9.4249   1.1076   1.4472
 SBJ  H19  H  HCH2   0   0.206    8.9706   1.6158  -0.1646
 SBJ  H20  H  HCH2   0   0.205    8.0646  -0.6757  -0.6253
 SBJ  H21  H  HCH2   0   0.206    8.5080  -1.1739   0.9925
 SBJ  H22  H  HCH2   0   0.206    6.9794   0.5722   1.9434
 SBJ  H23  H  HCH2   0   0.206    6.5380   1.0641   0.3230
 SBJ  H24  H  HCH2   0   0.206    5.6470  -1.2421  -0.1205
 SBJ  H25  H  HCH2   0   0.206    6.0622  -1.7088   1.5140
 SBJ  H26  H  HCH2   0   0.207    4.5157   0.0637   2.3993
 SBJ  H27  H  HCH2   0   0.206    4.1040   0.5125   0.7591
 SBJ  H28  H  HCH2   0   0.208    3.2386  -1.8246   0.3671
 SBJ  H29  H  HCH2   0   0.209    3.5909  -2.2143   2.0364
 SBJ  H30  H  HCH2   0   0.213    2.0200  -0.3858   2.7716
 SBJ  H31  H  HCH2   0   0.212    1.6724  -0.0324   1.0935
 SBJ  H32  H  HCH2   0   0.225    0.8262  -2.4013   0.8122
 SBJ  H33  H  HCH2   0   0.226    1.0939  -2.6686   2.5227
 SBJ  H34  H  HCH2   0   0.278   -0.4903  -0.7831   3.0527
 SBJ  H35  H  HCH2   0   0.264   -0.7610  -0.5295   1.3484
 SBJ  H36  H  HCH1   0   0.264   -3.8852  -3.2895   2.8382
 SBJ  H37  H  HCH2   0   0.234   -3.4238  -4.0485   0.6090
 SBJ  H38  H  HCH2   0   0.224   -5.1482  -3.9000   0.8881
 SBJ  H40  H  HCH2   0   0.197   -8.0979  -3.0807  -1.8609
 SBJ  H41  H  HCH2   0   0.205   -8.3733  -3.4932  -0.1780
 SBJ  H42  H  HCH2   0   0.192  -10.0507  -1.9843  -0.7716
 SBJ  H43  H  HCH2   0   0.225   -8.9608  -1.1060   0.2871
 SBJ  H44  H  HNH2   0   0.334   -9.0582  -0.8294  -2.6141
 SBJ  H45  H  HNH2   0   0.344   -9.4159   0.2905  -1.5044
 SBJ  H47  H  HCH2   0   0.243   -6.0407  -2.2139   2.4792
 SBJ  H48  H  HCH2   0   0.249   -4.9341  -1.2394   3.4518
 SBJ  H49  H  HCH2   0   0.249   -5.4287   1.5504   0.2089
 SBJ  H50  H  HCH2   0   0.310   -6.4801   0.4164  -0.6202
 SBJ  H51  H  HCH2   0   0.216   -8.4878   1.5125   0.3702
 SBJ  H52  H  HCH2   0   0.216   -7.4682   2.6638   1.2098
 SBJ  H53  H  HCH2   0   0.207   -6.5774   3.4682  -0.9874
 SBJ  H54  H  HCH2   0   0.212   -7.5860   2.2983  -1.8163
 SBJ  H55  H  HCH2   0   0.205   -9.6306   3.3963  -0.9105
 SBJ  H56  H  HCH2   0   0.206   -8.6420   4.5452  -0.0346
 SBJ  H57  H  HCH2   0   0.205   -7.7037   5.3911  -2.1919
 SBJ  H58  H  HCH2   0   0.206   -8.6823   4.2397  -3.0745
 SBJ  H59  H  HCH2   0   0.210  -10.7558   5.3013  -2.1782
 SBJ  H60  H  HCH2   0   0.210   -9.7883   6.4420  -1.2726
 SBJ  H61  H  HCH3   0   0.215   -9.7987   6.2053  -4.3317
 SBJ  H62  H  HCH3   0   0.225  -10.6045   7.4655  -3.4022
 SBJ  H63  H  HCH3   0   0.216   -8.8455   7.3619  -3.4091

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
 SBJ  N6   C5   single  1.451  0.020  1.451
 SBJ  C4   C5   single  1.515  0.020  1.515
 SBJ  C4   O4P  single  1.414  0.020  1.414
 SBJ  O2P  P    deloc   1.501  0.020  1.501
 SBJ  O4P  P    single  1.639  0.020  1.639
 SBJ  P    O3P  single  1.637  0.020  1.637
 SBJ  P    O1P  deloc   1.495  0.020  1.495
 SBJ  O31  C31  double  1.206  0.020  1.206
 SBJ  C1   O3P  single  1.406  0.020  1.406
 SBJ  C1   C2   single  1.520  0.020  1.520
 SBJ  C31  O2   single  1.330  0.020  1.330
 SBJ  C31  C32  single  1.504  0.020  1.504
 SBJ  O2   C2   single  1.433  0.020  1.433
 SBJ  C2   C3   single  1.513  0.020  1.513
 SBJ  C33  C32  single  1.522  0.020  1.522
 SBJ  C33  C34  single  1.523  0.020  1.523
 SBJ  C34  C35  single  1.523  0.020  1.523
 SBJ  C3   O3   single  1.421  0.020  1.421
 SBJ  O3   C11  single  1.327  0.020  1.327
 SBJ  C35  C36  single  1.524  0.020  1.524
 SBJ  C11  O11  double  1.208  0.020  1.208
 SBJ  C11  C12  single  1.500  0.020  1.500
 SBJ  C36  C37  single  1.523  0.020  1.523
 SBJ  C12  C13  single  1.519  0.020  1.519
 SBJ  C37  C38  single  1.524  0.020  1.524
 SBJ  C13  C14  single  1.523  0.020  1.523
 SBJ  C38  C39  single  1.523  0.020  1.523
 SBJ  C14  C15  single  1.523  0.020  1.523
 SBJ  C39  C40  single  1.524  0.020  1.524
 SBJ  C15  C16  single  1.524  0.020  1.524
 SBJ  C16  C17  single  1.524  0.020  1.524
 SBJ  C40  C41  single  1.524  0.020  1.524
 SBJ  C17  C18  single  1.523  0.020  1.523
 SBJ  C41  C42  single  1.524  0.020  1.524
 SBJ  C42  C43  single  1.524  0.020  1.524
 SBJ  C43  C44  single  1.524  0.020  1.524
 SBJ  C44  C45  single  1.524  0.020  1.524
 SBJ  C45  C46  single  1.524  0.020  1.524
 SBJ  C46  C47  single  1.524  0.020  1.524
 SBJ  C47  C48  single  1.523  0.020  1.523
 SBJ  C48  H1   single  0.970  0.020  1.090
 SBJ  C48  H2   single  0.970  0.020  1.090
 SBJ  C48  H3   single  0.970  0.020  1.090
 SBJ  C47  H4   single  0.970  0.020  1.090
 SBJ  C47  H5   single  0.970  0.020  1.090
 SBJ  C46  H6   single  0.970  0.020  1.090
 SBJ  C46  H7   single  0.970  0.020  1.090
 SBJ  C45  H8   single  0.970  0.020  1.090
 SBJ  C45  H9   single  0.970  0.020  1.090
 SBJ  C44  H10  single  0.970  0.020  1.090
 SBJ  C44  H11  single  0.970  0.020  1.090
 SBJ  C43  H12  single  0.970  0.020  1.090
 SBJ  C43  H13  single  0.970  0.020  1.090
 SBJ  C42  H14  single  0.970  0.020  1.090
 SBJ  C42  H15  single  0.970  0.020  1.090
 SBJ  C41  H16  single  0.970  0.020  1.090
 SBJ  C41  H17  single  0.970  0.020  1.090
 SBJ  C40  H18  single  0.970  0.020  1.090
 SBJ  C40  H19  single  0.970  0.020  1.090
 SBJ  C39  H20  single  0.970  0.020  1.090
 SBJ  C39  H21  single  0.970  0.020  1.090
 SBJ  C38  H22  single  0.970  0.020  1.090
 SBJ  C38  H23  single  0.970  0.020  1.090
 SBJ  C37  H24  single  0.970  0.020  1.090
 SBJ  C37  H25  single  0.970  0.020  1.090
 SBJ  C36  H26  single  0.970  0.020  1.090
 SBJ  C36  H27  single  0.970  0.020  1.090
 SBJ  C35  H28  single  0.970  0.020  1.090
 SBJ  C35  H29  single  0.970  0.020  1.090
 SBJ  C34  H30  single  0.970  0.020  1.090
 SBJ  C34  H31  single  0.970  0.020  1.090
 SBJ  C33  H32  single  0.970  0.020  1.090
 SBJ  C33  H33  single  0.970  0.020  1.090
 SBJ  C32  H34  single  0.970  0.020  1.090
 SBJ  C32  H35  single  0.970  0.020  1.090
 SBJ  C2   H36  single  0.970  0.020  1.090
 SBJ  C1   H37  single  0.970  0.020  1.090
 SBJ  C1   H38  single  0.970  0.020  1.090
 SBJ  C4   H40  single  0.970  0.020  1.090
 SBJ  C4   H41  single  0.970  0.020  1.090
 SBJ  C5   H42  single  0.970  0.020  1.090
 SBJ  C5   H43  single  0.970  0.020  1.090
 SBJ  N6   H44  single  0.890  0.020  1.040
 SBJ  N6   H45  single  0.890  0.020  1.040
 SBJ  C3   H47  single  0.970  0.020  1.090
 SBJ  C3   H48  single  0.970  0.020  1.090
 SBJ  C12  H49  single  0.970  0.020  1.090
 SBJ  C12  H50  single  0.970  0.020  1.090
 SBJ  C13  H51  single  0.970  0.020  1.090
 SBJ  C13  H52  single  0.970  0.020  1.090
 SBJ  C14  H53  single  0.970  0.020  1.090
 SBJ  C14  H54  single  0.970  0.020  1.090
 SBJ  C15  H55  single  0.970  0.020  1.090
 SBJ  C15  H56  single  0.970  0.020  1.090
 SBJ  C16  H57  single  0.970  0.020  1.090
 SBJ  C16  H58  single  0.970  0.020  1.090
 SBJ  C17  H59  single  0.970  0.020  1.090
 SBJ  C17  H60  single  0.970  0.020  1.090
 SBJ  C18  H61  single  0.970  0.020  1.090
 SBJ  C18  H62  single  0.970  0.020  1.090
 SBJ  C18  H63  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
 SBJ  H3   C48  H2   107.57  3.000
 SBJ  H3   C48  H1   107.55  3.000
 SBJ  H2   C48  H1   107.47  3.000
 SBJ  H3   C48  C47  111.65  3.000
 SBJ  H2   C48  C47  111.30  3.000
 SBJ  H1   C48  C47  111.09  3.000
 SBJ  H5   C47  H4   106.00  3.000
 SBJ  H5   C47  C46  109.31  3.000
 SBJ  H4   C47  C46  109.30  3.000
 SBJ  H5   C47  C48  109.66  3.000
 SBJ  H4   C47  C48  109.43  3.000
 SBJ  C46  C47  C48  112.91  3.000
 SBJ  H7   C46  H6   105.97  3.000
 SBJ  H7   C46  C45  109.34  3.000
 SBJ  H6   C46  C45  109.32  3.000
 SBJ  H7   C46  C47  109.25  3.000
 SBJ  H6   C46  C47  109.27  3.000
 SBJ  C45  C46  C47  113.42  3.000
 SBJ  H9   C45  H8   105.99  3.000
 SBJ  H9   C45  C44  109.37  3.000
 SBJ  H8   C45  C44  109.30  3.000
 SBJ  H9   C45  C46  109.38  3.000
 SBJ  H8   C45  C46  109.25  3.000
 SBJ  C44  C45  C46  113.29  3.000
 SBJ  H11  C44  H10  105.99  3.000
 SBJ  H11  C44  C43  109.32  3.000
 SBJ  H10  C44  C43  109.27  3.000
 SBJ  H11  C44  C45  109.31  3.000
 SBJ  H10  C44  C45  109.33  3.000
 SBJ  C43  C44  C45  113.36  3.000
 SBJ  H13  C43  H12  105.99  3.000
 SBJ  H13  C43  C42  109.36  3.000
 SBJ  H12  C43  C42  109.30  3.000
 SBJ  H13  C43  C44  109.36  3.000
 SBJ  H12  C43  C44  109.26  3.000
 SBJ  C42  C43  C44  113.31  3.000
 SBJ  H15  C42  H14  105.99  3.000
 SBJ  H15  C42  C41  109.33  3.000
 SBJ  H14  C42  C41  109.27  3.000
 SBJ  H15  C42  C43  109.33  3.000
 SBJ  H14  C42  C43  109.33  3.000
 SBJ  C41  C42  C43  113.33  3.000
 SBJ  H17  C41  H16  105.98  3.000
 SBJ  H17  C41  C40  109.37  3.000
 SBJ  H16  C41  C40  109.29  3.000
 SBJ  H17  C41  C42  109.34  3.000
 SBJ  H16  C41  C42  109.25  3.000
 SBJ  C40  C41  C42  113.34  3.000
 SBJ  H19  C40  H18  105.99  3.000
 SBJ  H19  C40  C39  109.32  3.000
 SBJ  H18  C40  C39  109.28  3.000
 SBJ  H19  C40  C41  109.32  3.000
 SBJ  H18  C40  C41  109.36  3.000
 SBJ  C39  C40  C41  113.31  3.000
 SBJ  H21  C39  H20  105.97  3.000
 SBJ  H21  C39  C38  109.42  3.000
 SBJ  H20  C39  C38  109.26  3.000
 SBJ  H21  C39  C40  109.33  3.000
 SBJ  H20  C39  C40  109.24  3.000
 SBJ  C38  C39  C40  113.35  3.000
 SBJ  H23  C38  H22  105.98  3.000
 SBJ  H23  C38  C37  109.30  3.000
 SBJ  H22  C38  C37  109.28  3.000
 SBJ  H23  C38  C39  109.30  3.000
 SBJ  H22  C38  C39  109.41  3.000
 SBJ  C37  C38  C39  113.32  3.000
 SBJ  H25  C37  H24  105.97  3.000
 SBJ  H25  C37  C36  109.54  3.000
 SBJ  H24  C37  C36  109.21  3.000
 SBJ  H25  C37  C38  109.33  3.000
 SBJ  H24  C37  C38  109.25  3.000
 SBJ  C36  C37  C38  113.29  3.000
 SBJ  H27  C36  H26  105.95  3.000
 SBJ  H27  C36  C35  109.24  3.000
 SBJ  H26  C36  C35  109.26  3.000
 SBJ  H27  C36  C37  109.21  3.000
 SBJ  H26  C36  C37  109.50  3.000
 SBJ  C35  C36  C37  113.40  3.000
 SBJ  H29  C35  H28  106.02  3.000
 SBJ  H29  C35  C34  109.66  3.000
 SBJ  H28  C35  C34  109.15  3.000
 SBJ  H29  C35  C36  109.40  3.000
 SBJ  H28  C35  C36  109.32  3.000
 SBJ  C34  C35  C36  113.05  3.000
 SBJ  H31  C34  H30  105.99  3.000
 SBJ  H31  C34  C33  109.45  3.000
 SBJ  H30  C34  C33  109.30  3.000
 SBJ  H31  C34  C35  109.05  3.000
 SBJ  H30  C34  C35  109.64  3.000
 SBJ  C33  C34  C35  113.16  3.000
 SBJ  H33  C33  H32  106.49  3.000
 SBJ  H33  C33  C32  109.99  3.000
 SBJ  H32  C33  C32  109.45  3.000
 SBJ  H33  C33  C34  109.55  3.000
 SBJ  H32  C33  C34  109.48  3.000
 SBJ  C32  C33  C34  111.74  3.000
 SBJ  H35  C32  H34  105.65  3.000
 SBJ  H35  C32  C31  109.37  3.000
 SBJ  H34  C32  C31  107.00  3.000
 SBJ  H35  C32  C33  110.63  3.000
 SBJ  H34  C32  C33  110.13  3.000
 SBJ  C31  C32  C33  113.69  3.000
 SBJ  O2   C31  O31  123.62  3.000
 SBJ  O2   C31  C32  111.41  3.000
 SBJ  O31  C31  C32  124.96  3.000
 SBJ  C2   O2   C31  119.30  3.000
 SBJ  H36  C2   C3   106.38  3.000
 SBJ  H36  C2   C1   106.99  3.000
 SBJ  C3   C2   C1   114.83  3.000
 SBJ  H36  C2   O2   110.10  3.000
 SBJ  C3   C2   O2   106.89  3.000
 SBJ  C1   C2   O2   111.50  3.000
 SBJ  H38  C1   H37  106.42  3.000
 SBJ  H38  C1   O3P  112.94  3.000
 SBJ  H37  C1   O3P  109.75  3.000
 SBJ  H38  C1   C2   107.07  3.000
 SBJ  H37  C1   C2   109.25  3.000
 SBJ  O3P  C1   C2   111.24  3.000
 SBJ  P    O3P  C1   120.72  3.000
 SBJ  O4P  P    O2P  108.87  3.000
 SBJ  O4P  P    O1P  111.25  3.000
 SBJ  O2P  P    O1P  120.51  3.000
 SBJ  O1P  P    O3P  105.35  3.000
 SBJ  O4P  P    O3P   98.16  3.000
 SBJ  O2P  P    O3P  110.33  3.000
 SBJ  C4   O4P  P    120.45  3.000
 SBJ  H41  C4   H40  106.39  3.000
 SBJ  H41  C4   C5   108.63  3.000
 SBJ  H40  C4   C5   109.32  3.000
 SBJ  H41  C4   O4P  109.11  3.000
 SBJ  H40  C4   O4P  111.94  3.000
 SBJ  C5   C4   O4P  111.29  3.000
 SBJ  H43  C5   H42  106.28  3.000
 SBJ  H43  C5   N6   108.61  3.000
 SBJ  H42  C5   N6   113.83  3.000
 SBJ  H43  C5   C4   109.06  3.000
 SBJ  H42  C5   C4   106.63  3.000
 SBJ  N6   C5   C4   112.19  3.000
 SBJ  H45  N6   H44  106.05  3.000
 SBJ  H45  N6   C5   109.61  3.000
 SBJ  H44  N6   C5   109.67  3.000
 SBJ  H48  C3   H47  107.88  3.000
 SBJ  H48  C3   O3   109.90  3.000
 SBJ  H47  C3   O3   111.16  3.000
 SBJ  H48  C3   C2   109.93  3.000
 SBJ  H47  C3   C2   108.32  3.000
 SBJ  O3   C3   C2   109.61  3.000
 SBJ  C11  O3   C3   118.27  3.000
 SBJ  C12  C11  O11  125.38  3.000
 SBJ  C12  C11  O3   111.55  3.000
 SBJ  O11  C11  O3   123.07  3.000
 SBJ  H50  C12  H49  106.54  3.000
 SBJ  H50  C12  C13  109.59  3.000
 SBJ  H49  C12  C13  110.80  3.000
 SBJ  H50  C12  C11  106.45  3.000
 SBJ  H49  C12  C11  109.12  3.000
 SBJ  C13  C12  C11  114.00  3.000
 SBJ  H52  C13  H51  106.46  3.000
 SBJ  H52  C13  C14  109.54  3.000
 SBJ  H51  C13  C14  109.16  3.000
 SBJ  H52  C13  C12  110.42  3.000
 SBJ  H51  C13  C12  109.66  3.000
 SBJ  C14  C13  C12  111.45  3.000
 SBJ  H54  C14  H53  106.28  3.000
 SBJ  H54  C14  C15  109.46  3.000
 SBJ  H53  C14  C15  109.37  3.000
 SBJ  H54  C14  C13  108.83  3.000
 SBJ  H53  C14  C13  109.49  3.000
 SBJ  C15  C14  C13  113.18  3.000
 SBJ  H56  C15  H55  106.02  3.000
 SBJ  H56  C15  C16  109.28  3.000
 SBJ  H55  C15  C16  109.35  3.000
 SBJ  H56  C15  C14  109.43  3.000
 SBJ  H55  C15  C14  109.30  3.000
 SBJ  C16  C15  C14  113.21  3.000
 SBJ  H58  C16  H57  105.96  3.000
 SBJ  H58  C16  C17  109.29  3.000
 SBJ  H57  C16  C17  109.33  3.000
 SBJ  H58  C16  C15  109.41  3.000
 SBJ  H57  C16  C15  109.26  3.000
 SBJ  C17  C16  C15  113.32  3.000
 SBJ  H60  C17  H59  106.03  3.000
 SBJ  H60  C17  C18  109.51  3.000
 SBJ  H59  C17  C18  109.61  3.000
 SBJ  H60  C17  C16  109.24  3.000
 SBJ  H59  C17  C16  109.23  3.000
 SBJ  C18  C17  C16  112.99  3.000
 SBJ  H63  C18  H62  107.70  3.000
 SBJ  H63  C18  H61  107.42  3.000
 SBJ  H62  C18  H61  107.61  3.000
 SBJ  H63  C18  C17  111.11  3.000
 SBJ  H62  C18  C17  111.57  3.000
 SBJ  H61  C18  C17  111.24  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
 SBJ  Var_01  C45  C46  C47  C48   179.91  30.0  1
 SBJ  Var_02  C44  C45  C46  C47  -179.59  30.0  1
 SBJ  Var_03  C43  C44  C45  C46   179.88  30.0  1
 SBJ  Var_04  C42  C43  C44  C45  -179.77  30.0  1
 SBJ  Var_05  C41  C42  C43  C44   179.94  30.0  1
 SBJ  Var_06  C40  C41  C42  C43  -179.71  30.0  1
 SBJ  Var_07  C39  C40  C41  C42   179.97  30.0  1
 SBJ  Var_08  C38  C39  C40  C41  -179.35  30.0  1
 SBJ  Var_09  C37  C38  C39  C40  -179.94  30.0  2
 SBJ  Var_10  C36  C37  C38  C39  -178.43  30.0  1
 SBJ  Var_11  C35  C36  C37  C38  -179.71  30.0  2
 SBJ  Var_12  C34  C35  C36  C37  -176.57  30.0  1
 SBJ  Var_13  C33  C34  C35  C36  -179.17  30.0  2
 SBJ  Var_14  C32  C33  C34  C35  -175.35  30.0  1
 SBJ  Var_15  C31  C32  C33  C34  -178.10  30.0  3
 SBJ  Var_16  O31  C31  C32  C33    22.57  30.0  2
 SBJ  Var_17  O2P  P    O3P  C1    -50.99  30.0  2
 SBJ  Var_18  C5   C4   O4P  P    -130.59  30.0  1
 SBJ  Var_19  N6   C5   C4   O4P    67.80  30.0  3
 SBJ  Var_20  O11  C11  O3   C3      9.15  30.0  3
 SBJ  Var_21  C13  C12  C11  O3   -166.78  30.0  3
 SBJ  Var_22  C14  C13  C12  C11  -177.94  30.0  3
 SBJ  Var_23  C15  C14  C13  C12   178.83  30.0  3
 SBJ  Var_24  C16  C15  C14  C13   178.59  30.0  3
 SBJ  Var_25  C17  C16  C15  C14   179.57  30.0  3
 SBJ  Var_26  C18  C17  C16  C15   178.95  30.0  3
 SBJ  Var_27  H1   C48  C47  C46   -58.55  30.0  3
 SBJ  Var_28  H37  C1   O3P  P     105.78  30.0  1
 SBJ  Var_29  H44  N6   C5   C4     70.40  30.0  3
 SBJ  Var_30  H47  C3   O3   C11    39.15  30.0  2
 SBJ  Var_31  H61  C18  C17  C16    59.02  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
 SBJ  chir_01  C2  C1  O2  C3  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
 SBJ  plan-1  C32  0.020
 SBJ  plan-1  C31  0.020
 SBJ  plan-1  O31  0.020
 SBJ  plan-1  O2   0.020
 SBJ  plan-2  O3   0.020
 SBJ  plan-2  C11  0.020
 SBJ  plan-2  O11  0.020
 SBJ  plan-2  C12  0.020

