# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 22:42:38 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  103  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  -0.663   18.9135   3.5004  -1.2963
 SBJ  C47  C  CH2   0  -0.418   17.9693   2.5232  -0.6095
 SBJ  C46  C  CH2   0  -0.406   16.5145   2.7203  -1.0182
 SBJ  C45  C  CH2   0  -0.411   15.5578   1.7426  -0.3473
 SBJ  C44  C  CH2   0  -0.411   14.1066   1.9405  -0.7675
 SBJ  C43  C  CH2   0  -0.411   13.1432   0.9639  -0.1044
 SBJ  C42  C  CH2   0  -0.411   11.6952   1.1714  -0.5308
 SBJ  C41  C  CH2   0  -0.412   10.7196   0.2073   0.1328
 SBJ  C40  C  CH2   0  -0.411    9.2751   0.4351  -0.2952
 SBJ  C39  C  CH2   0  -0.412    8.2810  -0.5024   0.3792
 SBJ  C38  C  CH2   0  -0.411    6.8407  -0.2408  -0.0439
 SBJ  C37  C  CH2   0  -0.412    5.8240  -1.1380   0.6510
 SBJ  C36  C  CH2   0  -0.412    4.3884  -0.8324   0.2404
 SBJ  C35  C  CH2   0  -0.413    3.3528  -1.6858   0.9611
 SBJ  C34  C  CH2   0  -0.416    1.9217  -1.3377   0.5699
 SBJ  C33  C  CH2   0  -0.420    0.8848  -2.1644   1.3192
 SBJ  C32  C  CH2   0  -0.585   -0.5354  -1.7643   0.9476
 SBJ  C31  C  C     0   0.615   -1.5875  -2.5430   1.6859
 SBJ  O31  O  O     0  -0.446   -1.3968  -3.5651   2.2940
 SBJ  O2   O  O2    0  -0.466   -2.7864  -1.9654   1.5798
 SBJ  C2   C  CH1   0  -0.043   -3.9022  -2.5686   2.2368
 SBJ  C1   C  CH2   0  -0.217   -4.5549  -3.6206   1.3627
 SBJ  O3P  O  O2    0  -0.574   -5.0103  -3.0872   0.1188
 SBJ  P    P  P     0   1.472   -6.5670  -3.0870  -0.2312
 SBJ  O1P  O  OH1   0  -0.741   -7.0174  -4.6193  -0.3478
 SBJ  O2P  O  O     0  -0.699   -7.4762  -2.3950   0.7033
 SBJ  O4P  O  O2    0  -0.572   -6.4332  -2.5151  -1.7061
 SBJ  C4   C  CH2   0  -0.203   -7.5947  -2.3556  -2.5393
 SBJ  C5   C  CH2   0  -0.309   -8.1839  -0.9664  -2.4492
 SBJ  N6   N  NH2   0  -0.799   -7.2171   0.0447  -2.8336
 SBJ  C3   C  CH2   0  -0.194   -4.8124  -1.4587   2.7100
 SBJ  O3   O  O2    0  -0.454   -5.1479  -0.6112   1.6179
 SBJ  C11  C  C     0   0.624   -6.1224   0.2713   1.8139
 SBJ  O11  O  O     0  -0.457   -6.6856   0.4033   2.8722
 SBJ  C12  C  CH2   0  -0.599   -6.4193   1.0628   0.5719
 SBJ  C13  C  CH2   0  -0.415   -7.3209   2.2614   0.8296
 SBJ  C14  C  CH2   0  -0.424   -7.7163   2.9856  -0.4501
 SBJ  C15  C  CH2   0  -0.407   -8.5637   4.2245  -0.1884
 SBJ  C16  C  CH2   0  -0.406   -9.0202   4.9186  -1.4648
 SBJ  C17  C  CH2   0  -0.418   -9.8803   6.1501  -1.2075
 SBJ  C18  C  CH3   0  -0.662  -10.3362   6.8314  -2.4903
 SBJ  H1   H  HCH3  0   0.215   18.8565   3.4052  -2.3824
 SBJ  H2   H  HCH3  0   0.216   18.6646   4.5330  -1.0442
 SBJ  H3   H  HCH3  0   0.226   19.9504   3.3311  -1.0040
 SBJ  H4   H  HCH2  0   0.209   18.2739   1.4974  -0.8392
 SBJ  H5   H  HCH2  0   0.210   18.0584   2.6293   0.4763
 SBJ  H6   H  HCH2  0   0.205   16.2087   3.7460  -0.7831
 SBJ  H7   H  HCH2  0   0.205   16.4282   2.6214  -2.1062
 SBJ  H8   H  HCH2  0   0.205   15.8664   0.7171  -0.5795
 SBJ  H9   H  HCH2  0   0.206   15.6389   1.8443   0.7408
 SBJ  H10  H  HCH2  0   0.206   13.7988   2.9659  -0.5338
 SBJ  H11  H  HCH2  0   0.206   14.0279   1.8422  -1.8561
 SBJ  H12  H  HCH2  0   0.206   13.4483  -0.0622  -0.3383
 SBJ  H13  H  HCH2  0   0.206   13.2197   1.0621   0.9843
 SBJ  H14  H  HCH2  0   0.205   11.3956   2.2003  -0.3020
 SBJ  H15  H  HCH2  0   0.206   11.6194   1.0699  -1.6193
 SBJ  H16  H  HCH2  0   0.206   11.0112  -0.8232  -0.0989
 SBJ  H17  H  HCH2  0   0.205   10.7962   0.3068   1.2214
 SBJ  H18  H  HCH2  0   0.205    8.9947   1.4717  -0.0767
 SBJ  H19  H  HCH2  0   0.206    9.1968   0.3241  -1.3826
 SBJ  H20  H  HCH2  0   0.206    8.5464  -1.5411   0.1535
 SBJ  H21  H  HCH2  0   0.205    8.3645  -0.3967   1.4667
 SBJ  H22  H  HCH2  0   0.205    6.5923   0.8066   0.1609
 SBJ  H23  H  HCH2  0   0.206    6.7524  -0.3654  -1.1290
 SBJ  H24  H  HCH2  0   0.207    6.0511  -2.1875   0.4345
 SBJ  H25  H  HCH2  0   0.206    5.9218  -1.0227   1.7363
 SBJ  H26  H  HCH2  0   0.206    4.1795   0.2257   0.4340
 SBJ  H27  H  HCH2  0   0.208    4.2831  -0.9686  -0.8417
 SBJ  H28  H  HCH2  0   0.209    3.5398  -2.7450   0.7539
 SBJ  H29  H  HCH2  0   0.208    3.4704  -1.5611   2.0432
 SBJ  H30  H  HCH2  0   0.212    1.7473  -0.2732   0.7610
 SBJ  H31  H  HCH2  0   0.213    1.7941  -1.4785  -0.5089
 SBJ  H32  H  HCH2  0   0.227    1.0400  -3.2251   1.1074
 SBJ  H33  H  HCH2  0   0.225    1.0303  -2.0367   2.3957
 SBJ  H34  H  HCH2  0   0.269   -0.6940  -0.6973   1.1233
 SBJ  H35  H  HCH2  0   0.280   -0.7046  -1.9161  -0.1244
 SBJ  H36  H  HCH1  0   0.280   -3.5757  -3.0957   3.1387
 SBJ  H37  H  HCH2  0   0.274   -3.8386  -4.4103   1.1346
 SBJ  H38  H  HCH2  0   0.255   -5.3631  -4.0788   1.9393
 SBJ  H39  H  HOH1  0   0.495   -6.4936  -5.1649  -0.9502
 SBJ  H40  H  HCH2  0   0.252   -7.2543  -2.5614  -3.5551
 SBJ  H41  H  HCH2  0   0.242   -8.3589  -3.0988  -2.2985
 SBJ  H42  H  HCH2  0   0.219   -9.0938  -0.9787  -3.0659
 SBJ  H43  H  HCH2  0   0.231   -8.5105  -0.7765  -1.4246
 SBJ  H44  H  HNH2  0   0.345   -7.0626   0.0068  -3.8339
 SBJ  H45  H  HNH2  0   0.355   -7.5949   0.9639  -2.6491
 SBJ  H47  H  HCH2  0   0.249   -5.7042  -1.9050   3.1546
 SBJ  H48  H  HCH2  0   0.260   -4.3072  -0.8793   3.4869
 SBJ  H49  H  HCH2  0   0.265   -5.4782   1.3752   0.1117
 SBJ  H50  H  HCH2  0   0.285   -6.8782   0.3767  -0.1470
 SBJ  H51  H  HCH2  0   0.224   -8.2251   1.9379   1.3510
 SBJ  H52  H  HCH2  0   0.224   -6.8127   2.9619   1.4987
 SBJ  H53  H  HCH2  0   0.213   -6.8204   3.2698  -1.0123
 SBJ  H54  H  HCH2  0   0.206   -8.2800   2.3013  -1.0941
 SBJ  H55  H  HCH2  0   0.208   -9.4405   3.9418   0.4049
 SBJ  H56  H  HCH2  0   0.211   -7.9949   4.9298   0.4271
 SBJ  H57  H  HCH2  0   0.206   -8.1444   5.2074  -2.0569
 SBJ  H58  H  HCH2  0   0.207   -9.5814   4.2078  -2.0819
 SBJ  H59  H  HCH2  0   0.210  -10.7541   5.8615  -0.6148
 SBJ  H60  H  HCH2  0   0.210   -9.3198   6.8617  -0.5933
 SBJ  H61  H  HCH3  0   0.215  -10.9135   6.1476  -3.1154
 SBJ  H62  H  HCH3  0   0.226  -10.9625   7.6999  -2.2831
 SBJ  H63  H  HCH3  0   0.216   -9.4834   7.1738  -3.0799

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  1.512  0.020  1.512
 SBJ  C4   O4P  single  1.438  0.020  1.438
 SBJ  O2P  P    double  1.476  0.020  1.476
 SBJ  O4P  P    single  1.588  0.020  1.588
 SBJ  P    O3P  single  1.596  0.020  1.596
 SBJ  P    O1P  single  1.601  0.020  1.601
 SBJ  O31  C31  double  1.205  0.020  1.205
 SBJ  C1   O3P  single  1.428  0.020  1.428
 SBJ  C1   C2   single  1.515  0.020  1.515
 SBJ  C31  O2   single  1.335  0.020  1.335
 SBJ  C31  C32  single  1.503  0.020  1.503
 SBJ  O2   C2   single  1.428  0.020  1.428
 SBJ  C2   C3   single  1.511  0.020  1.511
 SBJ  C33  C32  single  1.522  0.020  1.522
 SBJ  C33  C34  single  1.523  0.020  1.523
 SBJ  C34  C35  single  1.524  0.020  1.524
 SBJ  C3   O3   single  1.422  0.020  1.422
 SBJ  O3   C11  single  1.329  0.020  1.329
 SBJ  C35  C36  single  1.523  0.020  1.523
 SBJ  C11  O11  double  1.206  0.020  1.206
 SBJ  C11  C12  single  1.502  0.020  1.502
 SBJ  C36  C37  single  1.524  0.020  1.524
 SBJ  C12  C13  single  1.522  0.020  1.522
 SBJ  C37  C38  single  1.524  0.020  1.524
 SBJ  C13  C14  single  1.523  0.020  1.523
 SBJ  C38  C39  single  1.524  0.020  1.524
 SBJ  C14  C15  single  1.524  0.020  1.524
 SBJ  C39  C40  single  1.524  0.020  1.524
 SBJ  C15  C16  single  1.523  0.020  1.523
 SBJ  C16  C17  single  1.524  0.020  1.524
 SBJ  C40  C41  single  1.524  0.020  1.524
 SBJ  C17  C18  single  1.522  0.020  1.522
 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  O1P  H39  single  0.850  0.020  0.980
 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   107.56  3.000
 SBJ  H3   C48  H1   107.61  3.000
 SBJ  H2   C48  H1   107.48  3.000
 SBJ  H3   C48  C47  111.66  3.000
 SBJ  H2   C48  C47  111.20  3.000
 SBJ  H1   C48  C47  111.12  3.000
 SBJ  H5   C47  H4   106.04  3.000
 SBJ  H5   C47  C46  109.35  3.000
 SBJ  H4   C47  C46  109.31  3.000
 SBJ  H5   C47  C48  109.56  3.000
 SBJ  H4   C47  C48  109.53  3.000
 SBJ  C46  C47  C48  112.83  3.000
 SBJ  H7   C46  H6   105.99  3.000
 SBJ  H7   C46  C45  109.26  3.000
 SBJ  H6   C46  C45  109.33  3.000
 SBJ  H7   C46  C47  109.25  3.000
 SBJ  H6   C46  C47  109.26  3.000
 SBJ  C45  C46  C47  113.48  3.000
 SBJ  H9   C45  H8   106.05  3.000
 SBJ  H9   C45  C44  109.41  3.000
 SBJ  H8   C45  C44  109.35  3.000
 SBJ  H9   C45  C46  109.34  3.000
 SBJ  H8   C45  C46  109.29  3.000
 SBJ  C44  C45  C46  113.15  3.000
 SBJ  H11  C44  H10  106.00  3.000
 SBJ  H11  C44  C43  109.23  3.000
 SBJ  H10  C44  C43  109.23  3.000
 SBJ  H11  C44  C45  109.32  3.000
 SBJ  H10  C44  C45  109.29  3.000
 SBJ  C43  C44  C45  113.51  3.000
 SBJ  H13  C43  H12  106.06  3.000
 SBJ  H13  C43  C42  109.40  3.000
 SBJ  H12  C43  C42  109.41  3.000
 SBJ  H13  C43  C44  109.32  3.000
 SBJ  H12  C43  C44  109.35  3.000
 SBJ  C42  C43  C44  113.07  3.000
 SBJ  H15  C42  H14  105.99  3.000
 SBJ  H15  C42  C41  109.25  3.000
 SBJ  H14  C42  C41  109.15  3.000
 SBJ  H15  C42  C43  109.34  3.000
 SBJ  H14  C42  C43  109.23  3.000
 SBJ  C41  C42  C43  113.61  3.000
 SBJ  H17  C41  H16  106.07  3.000
 SBJ  H17  C41  C40  109.38  3.000
 SBJ  H16  C41  C40  109.48  3.000
 SBJ  H17  C41  C42  109.29  3.000
 SBJ  H16  C41  C42  109.42  3.000
 SBJ  C40  C41  C42  112.96  3.000
 SBJ  H19  C40  H18  105.98  3.000
 SBJ  H19  C40  C39  109.28  3.000
 SBJ  H18  C40  C39  109.07  3.000
 SBJ  H19  C40  C41  109.35  3.000
 SBJ  H18  C40  C41  109.15  3.000
 SBJ  C39  C40  C41  113.71  3.000
 SBJ  H21  C39  H20  106.11  3.000
 SBJ  H21  C39  C38  109.33  3.000
 SBJ  H20  C39  C38  109.54  3.000
 SBJ  H21  C39  C40  109.28  3.000
 SBJ  H20  C39  C40  109.52  3.000
 SBJ  C38  C39  C40  112.84  3.000
 SBJ  H23  C38  H22  105.99  3.000
 SBJ  H23  C38  C37  109.33  3.000
 SBJ  H22  C38  C37  109.05  3.000
 SBJ  H23  C38  C39  109.36  3.000
 SBJ  H22  C38  C39  109.05  3.000
 SBJ  C37  C38  C39  113.77  3.000
 SBJ  H25  C37  H24  106.14  3.000
 SBJ  H25  C37  C36  109.26  3.000
 SBJ  H24  C37  C36  109.52  3.000
 SBJ  H25  C37  C38  109.28  3.000
 SBJ  H24  C37  C38  109.61  3.000
 SBJ  C36  C37  C38  112.81  3.000
 SBJ  H27  C36  H26  106.04  3.000
 SBJ  H27  C36  C35  109.41  3.000
 SBJ  H26  C36  C35  109.13  3.000
 SBJ  H27  C36  C37  109.37  3.000
 SBJ  H26  C36  C37  109.00  3.000
 SBJ  C35  C36  C37  113.62  3.000
 SBJ  H29  C35  H28  106.17  3.000
 SBJ  H29  C35  C34  109.17  3.000
 SBJ  H28  C35  C34  109.43  3.000
 SBJ  H29  C35  C36  109.31  3.000
 SBJ  H28  C35  C36  109.65  3.000
 SBJ  C34  C35  C36  112.90  3.000
 SBJ  H31  C34  H30  106.15  3.000
 SBJ  H31  C34  C33  109.59  3.000
 SBJ  H30  C34  C33  109.47  3.000
 SBJ  H31  C34  C35  109.44  3.000
 SBJ  H30  C34  C35  109.07  3.000
 SBJ  C33  C34  C35  112.89  3.000
 SBJ  H33  C33  H32  106.57  3.000
 SBJ  H33  C33  C32  109.50  3.000
 SBJ  H32  C33  C32  109.91  3.000
 SBJ  H33  C33  C34  109.28  3.000
 SBJ  H32  C33  C34  109.56  3.000
 SBJ  C32  C33  C34  111.87  3.000
 SBJ  H35  C32  H34  105.67  3.000
 SBJ  H35  C32  C31  107.50  3.000
 SBJ  H34  C32  C31  108.98  3.000
 SBJ  H35  C32  C33  110.28  3.000
 SBJ  H34  C32  C33  110.67  3.000
 SBJ  C31  C32  C33  113.41  3.000
 SBJ  O2   C31  O31  123.33  3.000
 SBJ  O2   C31  C32  111.44  3.000
 SBJ  O31  C31  C32  125.23  3.000
 SBJ  C2   O2   C31  118.83  3.000
 SBJ  H36  C2   C3   105.98  3.000
 SBJ  H36  C2   C1   105.63  3.000
 SBJ  C3   C2   C1   115.53  3.000
 SBJ  H36  C2   O2   110.45  3.000
 SBJ  C3   C2   O2   107.72  3.000
 SBJ  C1   C2   O2   111.36  3.000
 SBJ  H38  C1   H37  107.00  3.000
 SBJ  H38  C1   O3P  112.35  3.000
 SBJ  H37  C1   O3P  107.33  3.000
 SBJ  H38  C1   C2   107.76  3.000
 SBJ  H37  C1   C2   109.90  3.000
 SBJ  O3P  C1   C2   112.37  3.000
 SBJ  P    O3P  C1   120.15  3.000
 SBJ  O4P  P    O2P  118.11  3.000
 SBJ  O4P  P    O1P  107.50  3.000
 SBJ  O2P  P    O1P  108.76  3.000
 SBJ  O1P  P    O3P  106.87  3.000
 SBJ  O4P  P    O3P   96.98  3.000
 SBJ  O2P  P    O3P  117.53  3.000
 SBJ  H39  O1P  P    115.65  3.000
 SBJ  C4   O4P  P    120.67  3.000
 SBJ  H41  C4   H40  107.16  3.000
 SBJ  H41  C4   C5   109.83  3.000
 SBJ  H40  C4   C5   110.51  3.000
 SBJ  H41  C4   O4P  111.20  3.000
 SBJ  H40  C4   O4P  105.46  3.000
 SBJ  C5   C4   O4P  112.47  3.000
 SBJ  H43  C5   H42  106.30  3.000
 SBJ  H43  C5   N6   109.07  3.000
 SBJ  H42  C5   N6   114.25  3.000
 SBJ  H43  C5   C4   109.41  3.000
 SBJ  H42  C5   C4   106.20  3.000
 SBJ  N6   C5   C4   111.41  3.000
 SBJ  H45  N6   H44  105.75  3.000
 SBJ  H45  N6   C5   109.66  3.000
 SBJ  H44  N6   C5   109.70  3.000
 SBJ  H48  C3   H47  107.74  3.000
 SBJ  H48  C3   O3   109.81  3.000
 SBJ  H47  C3   O3   111.32  3.000
 SBJ  H48  C3   C2   109.48  3.000
 SBJ  H47  C3   C2   108.61  3.000
 SBJ  O3   C3   C2   109.83  3.000
 SBJ  C11  O3   C3   117.08  3.000
 SBJ  C12  C11  O11  125.13  3.000
 SBJ  C12  C11  O3   111.89  3.000
 SBJ  O11  C11  O3   122.98  3.000
 SBJ  H50  C12  H49  105.28  3.000
 SBJ  H50  C12  C13  110.89  3.000
 SBJ  H49  C12  C13  110.87  3.000
 SBJ  H50  C12  C11  107.19  3.000
 SBJ  H49  C12  C11  109.17  3.000
 SBJ  C13  C12  C11  113.08  3.000
 SBJ  H52  C13  H51  106.39  3.000
 SBJ  H52  C13  C14  109.28  3.000
 SBJ  H51  C13  C14  109.09  3.000
 SBJ  H52  C13  C12  109.43  3.000
 SBJ  H51  C13  C12  109.75  3.000
 SBJ  C14  C13  C12  112.71  3.000
 SBJ  H54  C14  H53  106.33  3.000
 SBJ  H54  C14  C15  108.82  3.000
 SBJ  H53  C14  C15  109.40  3.000
 SBJ  H54  C14  C13  109.30  3.000
 SBJ  H53  C14  C13  110.02  3.000
 SBJ  C15  C14  C13  112.76  3.000
 SBJ  H56  C15  H55  106.10  3.000
 SBJ  H56  C15  C16  109.47  3.000
 SBJ  H55  C15  C16  109.37  3.000
 SBJ  H56  C15  C14  109.34  3.000
 SBJ  H55  C15  C14  109.16  3.000
 SBJ  C16  C15  C14  113.16  3.000
 SBJ  H58  C16  H57  106.02  3.000
 SBJ  H58  C16  C17  109.28  3.000
 SBJ  H57  C16  C17  109.23  3.000
 SBJ  H58  C16  C15  109.26  3.000
 SBJ  H57  C16  C15  109.48  3.000
 SBJ  C17  C16  C15  113.32  3.000
 SBJ  H60  C17  H59  106.05  3.000
 SBJ  H60  C17  C18  109.58  3.000
 SBJ  H59  C17  C18  109.59  3.000
 SBJ  H60  C17  C16  109.34  3.000
 SBJ  H59  C17  C16  109.21  3.000
 SBJ  C18  C17  C16  112.85  3.000
 SBJ  H63  C18  H62  107.54  3.000
 SBJ  H63  C18  H61  107.48  3.000
 SBJ  H62  C18  H61  107.70  3.000
 SBJ  H63  C18  C17  111.19  3.000
 SBJ  H62  C18  C17  111.61  3.000
 SBJ  H61  C18  C17  111.13  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   179.56  30.0  1
 SBJ  Var_02  C44  C45  C46  C47  -179.65  30.0  1
 SBJ  Var_03  C43  C44  C45  C46   179.82  30.0  1
 SBJ  Var_04  C42  C43  C44  C45   179.96  30.0  1
 SBJ  Var_05  C41  C42  C43  C44  -179.59  30.0  1
 SBJ  Var_06  C40  C41  C42  C43   179.53  30.0  1
 SBJ  Var_07  C39  C40  C41  C42  -178.87  30.0  1
 SBJ  Var_08  C38  C39  C40  C41   178.96  30.0  1
 SBJ  Var_09  C37  C38  C39  C40  -178.19  30.0  1
 SBJ  Var_10  C36  C37  C38  C39   178.44  30.0  1
 SBJ  Var_11  C35  C36  C37  C38  -177.97  30.0  1
 SBJ  Var_12  C34  C35  C36  C37   178.24  30.0  2
 SBJ  Var_13  C33  C34  C35  C36  -178.40  30.0  1
 SBJ  Var_14  C32  C33  C34  C35   177.98  30.0  2
 SBJ  Var_15  C31  C32  C33  C34  -178.99  30.0  3
 SBJ  Var_16  O31  C31  C32  C33   -15.21  30.0  1
 SBJ  Var_17  O2P  P    O3P  C1     57.50  30.0  3
 SBJ  Var_18  C5   C4   O4P  P      93.46  30.0  2
 SBJ  Var_19  N6   C5   C4   O4P    58.71  30.0  3
 SBJ  Var_20  O11  C11  O3   C3      2.46  30.0  3
 SBJ  Var_21  C13  C12  C11  O3   -168.36  30.0  3
 SBJ  Var_22  C14  C13  C12  C11  -174.94  30.0  3
 SBJ  Var_23  C15  C14  C13  C12  -177.24  30.0  3
 SBJ  Var_24  C16  C15  C14  C13  -177.25  30.0  3
 SBJ  Var_25  C17  C16  C15  C14   179.40  30.0  3
 SBJ  Var_26  C18  C17  C16  C15  -179.72  30.0  3
 SBJ  Var_27  H1   C48  C47  C46   -58.81  30.0  3
 SBJ  Var_28  H37  C1   O3P  P     122.67  30.0  1
 SBJ  Var_29  H44  N6   C5   C4     71.66  30.0  3
 SBJ  Var_30  H47  C3   O3   C11    48.19  30.0  1
 SBJ  Var_31  H61  C18  C17  C16    58.87  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
 SBJ  chir_02  P   O4P  O3P  O1P  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
 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

