# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 22:47:36 2020
#   Inital geometry file: a 245 line input string
#   Ligand name: (2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCN)OC(=O)CCCCCCCCCCCCCCC
#
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
 8ND  8ND  '(2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate'  ligand  116  43  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8ND
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
 8ND  C2   C  CH1   0  -0.068    0.4724   5.8124   0.9812
 8ND  C1   C  CH2   0  -0.128    0.3546   6.3656  -0.4292
 8ND  C3   C  CH2   0  -0.197   -0.8522   5.6437   1.6838
 8ND  C11  C  CH2   0  -0.589    2.9302   3.0948   0.6340
 8ND  C12  C  CH2   0  -0.418    4.3786   2.8194   1.0033
 8ND  C13  C  CH2   0  -0.415    4.8311   1.4429   0.5322
 8ND  C14  C  CH2   0  -0.412    6.2960   1.1608   0.8425
 8ND  C15  C  CH2   0  -0.411    6.7527  -0.2195   0.3868
 8ND  C16  C  CH2   0  -0.411    8.2348  -0.4727   0.6352
 8ND  C17  C  CH2   0  -0.411    8.6999  -1.8507   0.1799
 8ND  C18  C  CH2   0  -0.411   10.1972  -2.0666   0.3609
 8ND  C19  C  CH2   0  -0.411   10.6744  -3.4386  -0.1001
 8ND  C20  C  CH2   0  -0.411   12.1813  -3.6216   0.0286
 8ND  C21  C  CH2   0  -0.411   12.6700  -4.9868  -0.4401
 8ND  C22  C  CH2   0  -0.411   14.1812  -5.1497  -0.3376
 8ND  C23  C  CH2   0  -0.406   14.6772  -6.5104  -0.8112
 8ND  C24  C  CH2   0  -0.418   16.1893  -6.6688  -0.7122
 8ND  C25  C  CH3   0  -0.662   16.6757  -8.0293  -1.1924
 8ND  C30  C  C     0   0.613   -2.8926   4.4993   1.3658
 8ND  C31  C  CH2   0  -0.585   -3.6056   3.5123   0.4841
 8ND  C32  C  CH2   0  -0.418   -4.9964   3.1467   0.9772
 8ND  C33  C  CH2   0  -0.416   -5.6496   2.0869   0.0991
 8ND  C34  C  CH2   0  -0.412   -7.0280   1.6738   0.5987
 8ND  C35  C  CH2   0  -0.412   -7.6586   0.5590  -0.2265
 8ND  C36  C  CH2   0  -0.412   -9.0122   0.1099   0.3096
 8ND  C37  C  CH2   0  -0.412   -9.6169  -1.0534  -0.4671
 8ND  C38  C  CH2   0  -0.411  -10.9419  -1.5346   0.1112
 8ND  C39  C  CH2   0  -0.412  -11.5270  -2.7340  -0.6245
 8ND  C40  C  CH2   0  -0.411  -12.8279  -3.2369  -0.0106
 8ND  C41  C  CH2   0  -0.411  -13.4017  -4.4585  -0.7181
 8ND  C42  C  CH2   0  -0.411  -14.6833  -4.9763  -0.0764
 8ND  C43  C  CH2   0  -0.406  -15.2546  -6.2078  -0.7685
 8ND  C44  C  CH2   0  -0.418  -16.5254  -6.7322  -0.1105
 8ND  C45  C  CH3   0  -0.662  -17.0941  -7.9628  -0.8037
 8ND  O4   O  O     0  -0.451    3.0969   5.2904   1.6057
 8ND  O5   O  O     0  -0.450   -3.3492   5.0081   2.3582
 8ND  O2   O  O2    0  -0.469    1.1085   4.5345   0.8926
 8ND  O3   O  O2    0  -0.461   -1.6637   4.7523   0.9215
 8ND  O3P  O  O2    0  -0.491    1.6529   6.5694  -0.9153
 8ND  H1   H  HCH1  0   0.272    1.0666   6.4963   1.5932
 8ND  H2   H  HCH2  0   0.215   -0.2007   5.6620  -1.0613
 8ND  H3   H  HCH2  0   0.217   -0.2177   7.3030  -0.4040
 8ND  H4   H  HCH2  0   0.263   -0.6938   5.2493   2.6901
 8ND  H5   H  HCH2  0   0.252   -1.3306   6.6215   1.7779
 8ND  H6   H  HCH2  0   0.270    2.2741   2.3092   1.0200
 8ND  H7   H  HCH2  0   0.271    2.8093   3.0759  -0.4549
 8ND  H8   H  HCH2  0   0.220    5.0235   3.5829   0.5602
 8ND  H9   H  HCH2  0   0.225    4.5088   2.8948   2.0864
 8ND  H10  H  HCH2  0   0.212    4.2049   0.6739   0.9971
 8ND  H11  H  HCH2  0   0.211    4.6684   1.3557  -0.5477
 8ND  H12  H  HCH2  0   0.207    6.9176   1.9244   0.3623
 8ND  H13  H  HCH2  0   0.209    6.4673   1.2634   1.9196
 8ND  H14  H  HCH2  0   0.207    6.1602  -0.9864   0.8975
 8ND  H15  H  HCH2  0   0.206    6.5427  -0.3358  -0.6823
 8ND  H16  H  HCH2  0   0.205    8.8200   0.2947   0.1164
 8ND  H17  H  HCH2  0   0.207    8.4531  -0.3495   1.7019
 8ND  H18  H  HCH2  0   0.207    8.1499  -2.6223   0.7297
 8ND  H19  H  HCH2  0   0.205    8.4413  -1.9891  -0.8761
 8ND  H20  H  HCH2  0   0.205   10.7395  -1.2919  -0.1926
 8ND  H21  H  HCH2  0   0.206   10.4620  -1.9254   1.4149
 8ND  H22  H  HCH2  0   0.206   10.1618  -4.2167   0.4761
 8ND  H23  H  HCH2  0   0.205   10.3795  -3.5922  -1.1444
 8ND  H24  H  HCH2  0   0.205   12.6885  -2.8394  -0.5472
 8ND  H25  H  HCH2  0   0.206   12.4791  -3.4684   1.0721
 8ND  H26  H  HCH2  0   0.206   12.1792  -5.7713   0.1464
 8ND  H27  H  HCH2  0   0.205   12.3580  -5.1463  -1.4785
 8ND  H28  H  HCH2  0   0.205   14.6695  -4.3623  -0.9226
 8ND  H29  H  HCH2  0   0.205   14.4939  -4.9913   0.7009
 8ND  H30  H  HCH2  0   0.205   14.1919  -7.2991  -0.2255
 8ND  H31  H  HCH2  0   0.205   14.3639  -6.6700  -1.8493
 8ND  H32  H  HCH2  0   0.209   16.6738  -5.8795  -1.2955
 8ND  H33  H  HCH2  0   0.209   16.5024  -6.5125   0.3251
 8ND  H34  H  HCH3  0   0.216   16.4218  -8.1905  -2.2417
 8ND  H35  H  HCH3  0   0.225   17.7579  -8.1261  -1.0973
 8ND  H36  H  HCH3  0   0.215   16.2200  -8.8371  -0.6165
 8ND  H37  H  HCH2  0   0.276   -3.6504   3.9258  -0.5286
 8ND  H38  H  HCH2  0   0.273   -2.9811   2.6169   0.4052
 8ND  H39  H  HCH2  0   0.224   -4.9376   2.7749   2.0038
 8ND  H40  H  HCH2  0   0.225   -5.6284   4.0382   1.0072
 8ND  H41  H  HCH2  0   0.213   -5.7260   2.4549  -0.9298
 8ND  H42  H  HCH2  0   0.211   -5.0021   1.2043   0.0581
 8ND  H43  H  HCH2  0   0.207   -6.9481   1.3459   1.6412
 8ND  H44  H  HCH2  0   0.210   -7.6918   2.5450   0.6059
 8ND  H45  H  HCH2  0   0.208   -7.7654   0.8871  -1.2663
 8ND  H46  H  HCH2  0   0.206   -6.9774  -0.2990  -0.2485
 8ND  H47  H  HCH2  0   0.205   -8.9023  -0.1805   1.3605
 8ND  H48  H  HCH2  0   0.207   -9.7085   0.9556   0.3017
 8ND  H49  H  HCH2  0   0.207   -9.7577  -0.7618  -1.5137
 8ND  H50  H  HCH2  0   0.205   -8.9046  -1.8859  -0.4783
 8ND  H51  H  HCH2  0   0.205  -10.7979  -1.7962   1.1655
 8ND  H52  H  HCH2  0   0.207  -11.6656  -0.7122   0.1012
 8ND  H53  H  HCH2  0   0.206  -11.6957  -2.4724  -1.6749
 8ND  H54  H  HCH2  0   0.205  -10.7920  -3.5466  -0.6293
 8ND  H55  H  HCH2  0   0.205  -12.6564  -3.4793   1.0441
 8ND  H56  H  HCH2  0   0.207  -13.5700  -2.4308  -0.0178
 8ND  H57  H  HCH2  0   0.206  -13.5933  -4.2147  -1.7689
 8ND  H58  H  HCH2  0   0.206  -12.6517  -5.2573  -0.7247
 8ND  H59  H  HCH2  0   0.205  -14.4890  -5.2114   0.9760
 8ND  H60  H  HCH2  0   0.206  -15.4360  -4.1801  -0.0736
 8ND  H61  H  HCH2  0   0.205  -15.4607  -5.9726  -1.8186
 8ND  H62  H  HCH2  0   0.205  -14.4988  -7.0012  -0.7792
 8ND  H63  H  HCH2  0   0.209  -16.3174  -6.9679   0.9378
 8ND  H64  H  HCH2  0   0.210  -17.2795  -5.9391  -0.0975
 8ND  H65  H  HCH3  0   0.215  -17.3583  -7.7466  -1.8406
 8ND  H66  H  HCH3  0   0.215  -16.3714  -8.7809  -0.8127
 8ND  H67  H  HCH3  0   0.225  -17.9938  -8.3224  -0.3031
 8ND  C4   C  CH2   0  -0.138    1.8039   6.4319  -2.3105
 8ND  C5   C  CH2   0  -0.323    3.2782   6.4961  -2.6415
 8ND  N1   N  NH2   0  -0.797    4.0061   5.3997  -2.0215
 8ND  H68  H  HCH2  0   0.198    1.3918   5.4710  -2.6464
 8ND  H69  H  HCH2  0   0.202    1.2715   7.2272  -2.8487
 8ND  H70  H  HCH2  0   0.228    3.3706   6.4093  -3.7264
 8ND  H71  H  HCH2  0   0.201    3.6618   7.4920  -2.3770
 8ND  H72  H  HNH2  0   0.348    4.9698   5.4202  -2.3287
 8ND  H73  H  HNH2  0   0.344    4.0368   5.5415  -1.0209
 8ND  C10  C  C     0   0.613    2.4212   4.4283   1.1048

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
 8ND  C41  C42  single  1.524  0.020  1.524
 8ND  C41  C40  single  1.524  0.020  1.524
 8ND  C42  C43  single  1.524  0.020  1.524
 8ND  C40  C39  single  1.524  0.020  1.524
 8ND  C39  C38  single  1.524  0.020  1.524
 8ND  C38  C37  single  1.524  0.020  1.524
 8ND  C43  C44  single  1.524  0.020  1.524
 8ND  C37  C36  single  1.524  0.020  1.524
 8ND  C44  C45  single  1.523  0.020  1.523
 8ND  C36  C35  single  1.524  0.020  1.524
 8ND  C34  C35  single  1.524  0.020  1.524
 8ND  C34  C33  single  1.523  0.020  1.523
 8ND  C32  C33  single  1.524  0.020  1.524
 8ND  C32  C31  single  1.520  0.020  1.520
 8ND  O5   C30  double  1.205  0.020  1.205
 8ND  C30  C31  single  1.503  0.020  1.503
 8ND  C30  O3   single  1.331  0.020  1.331
 8ND  O3   C3   single  1.426  0.020  1.426
 8ND  C15  C14  single  1.524  0.020  1.524
 8ND  C15  C16  single  1.524  0.020  1.524
 8ND  C13  C14  single  1.524  0.020  1.524
 8ND  C13  C12  single  1.524  0.020  1.524
 8ND  C11  C12  single  1.520  0.020  1.520
 8ND  C11  C10  single  1.503  0.020  1.503
 8ND  C17  C16  single  1.524  0.020  1.524
 8ND  C17  C18  single  1.524  0.020  1.524
 8ND  C3   C2   single  1.509  0.020  1.509
 8ND  O2   C10  single  1.334  0.020  1.334
 8ND  O2   C2   single  1.430  0.020  1.430
 8ND  C10  O4   double  1.204  0.020  1.204
 8ND  C18  C19  single  1.524  0.020  1.524
 8ND  C2   C1   single  1.520  0.020  1.520
 8ND  C19  C20  single  1.523  0.020  1.523
 8ND  C1   O3P  single  1.401  0.020  1.401
 8ND  C20  C21  single  1.524  0.020  1.524
 8ND  C21  C22  single  1.523  0.020  1.523
 8ND  C22  C23  single  1.524  0.020  1.524
 8ND  C23  C24  single  1.524  0.020  1.524
 8ND  C24  C25  single  1.523  0.020  1.523
 8ND  C2   H1   single  0.970  0.020  1.090
 8ND  C1   H2   single  0.970  0.020  1.090
 8ND  C1   H3   single  0.970  0.020  1.090
 8ND  C3   H4   single  0.970  0.020  1.090
 8ND  C3   H5   single  0.970  0.020  1.090
 8ND  C11  H6   single  0.970  0.020  1.090
 8ND  C11  H7   single  0.970  0.020  1.090
 8ND  C12  H8   single  0.970  0.020  1.090
 8ND  C12  H9   single  0.970  0.020  1.090
 8ND  C13  H10  single  0.970  0.020  1.090
 8ND  C13  H11  single  0.970  0.020  1.090
 8ND  C14  H12  single  0.970  0.020  1.090
 8ND  C14  H13  single  0.970  0.020  1.090
 8ND  C15  H14  single  0.970  0.020  1.090
 8ND  C15  H15  single  0.970  0.020  1.090
 8ND  C16  H16  single  0.970  0.020  1.090
 8ND  C16  H17  single  0.970  0.020  1.090
 8ND  C17  H18  single  0.970  0.020  1.090
 8ND  C17  H19  single  0.970  0.020  1.090
 8ND  C18  H20  single  0.970  0.020  1.090
 8ND  C18  H21  single  0.970  0.020  1.090
 8ND  C19  H22  single  0.970  0.020  1.090
 8ND  C19  H23  single  0.970  0.020  1.090
 8ND  C20  H24  single  0.970  0.020  1.090
 8ND  C20  H25  single  0.970  0.020  1.090
 8ND  C21  H26  single  0.970  0.020  1.090
 8ND  C21  H27  single  0.970  0.020  1.090
 8ND  C22  H28  single  0.970  0.020  1.090
 8ND  C22  H29  single  0.970  0.020  1.090
 8ND  C23  H30  single  0.970  0.020  1.090
 8ND  C23  H31  single  0.970  0.020  1.090
 8ND  C24  H32  single  0.970  0.020  1.090
 8ND  C24  H33  single  0.970  0.020  1.090
 8ND  C25  H34  single  0.970  0.020  1.090
 8ND  C25  H35  single  0.970  0.020  1.090
 8ND  C25  H36  single  0.970  0.020  1.090
 8ND  C31  H37  single  0.970  0.020  1.090
 8ND  C31  H38  single  0.970  0.020  1.090
 8ND  C32  H39  single  0.970  0.020  1.090
 8ND  C32  H40  single  0.970  0.020  1.090
 8ND  C33  H41  single  0.970  0.020  1.090
 8ND  C33  H42  single  0.970  0.020  1.090
 8ND  C34  H43  single  0.970  0.020  1.090
 8ND  C34  H44  single  0.970  0.020  1.090
 8ND  C35  H45  single  0.970  0.020  1.090
 8ND  C35  H46  single  0.970  0.020  1.090
 8ND  C36  H47  single  0.970  0.020  1.090
 8ND  C36  H48  single  0.970  0.020  1.090
 8ND  C37  H49  single  0.970  0.020  1.090
 8ND  C37  H50  single  0.970  0.020  1.090
 8ND  C38  H51  single  0.970  0.020  1.090
 8ND  C38  H52  single  0.970  0.020  1.090
 8ND  C39  H53  single  0.970  0.020  1.090
 8ND  C39  H54  single  0.970  0.020  1.090
 8ND  C40  H55  single  0.970  0.020  1.090
 8ND  C40  H56  single  0.970  0.020  1.090
 8ND  C41  H57  single  0.970  0.020  1.090
 8ND  C41  H58  single  0.970  0.020  1.090
 8ND  C42  H59  single  0.970  0.020  1.090
 8ND  C42  H60  single  0.970  0.020  1.090
 8ND  C43  H61  single  0.970  0.020  1.090
 8ND  C43  H62  single  0.970  0.020  1.090
 8ND  C44  H63  single  0.970  0.020  1.090
 8ND  C44  H64  single  0.970  0.020  1.090
 8ND  C45  H65  single  0.970  0.020  1.090
 8ND  C45  H66  single  0.970  0.020  1.090
 8ND  C45  H67  single  0.970  0.020  1.090
 8ND  O3P  C4   single  1.410  0.020  1.410
 8ND  C4   C5   single  1.512  0.020  1.512
 8ND  C5   N1   single  1.455  0.020  1.455
 8ND  C4   H68  single  0.970  0.020  1.090
 8ND  C4   H69  single  0.970  0.020  1.090
 8ND  C5   H70  single  0.970  0.020  1.090
 8ND  C5   H71  single  0.970  0.020  1.090
 8ND  N1   H72  single  0.890  0.020  1.040
 8ND  N1   H73  single  0.890  0.020  1.040

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
 8ND  H1   C2   O2   110.61  3.000
 8ND  H1   C2   C3   106.64  3.000
 8ND  O2   C2   C3   108.63  3.000
 8ND  H1   C2   C1   109.51  3.000
 8ND  O2   C2   C1   107.59  3.000
 8ND  C3   C2   C1   113.88  3.000
 8ND  H3   C1   H2   107.27  3.000
 8ND  H3   C1   O3P  111.50  3.000
 8ND  H2   C1   O3P  111.25  3.000
 8ND  H3   C1   C2   109.25  3.000
 8ND  H2   C1   C2   109.92  3.000
 8ND  O3P  C1   C2   107.64  3.000
 8ND  H5   C3   H4   107.89  3.000
 8ND  H5   C3   O3   110.87  3.000
 8ND  H4   C3   O3   110.44  3.000
 8ND  H5   C3   C2   108.93  3.000
 8ND  H4   C3   C2   110.00  3.000
 8ND  O3   C3   C2   108.69  3.000
 8ND  H7   C11  H6   105.79  3.000
 8ND  H7   C11  C12  110.09  3.000
 8ND  H6   C11  C12  110.84  3.000
 8ND  H7   C11  C10  106.81  3.000
 8ND  H6   C11  C10  108.87  3.000
 8ND  C12  C11  C10  114.04  3.000
 8ND  H9   C12  H8   106.44  3.000
 8ND  H9   C12  C13  109.46  3.000
 8ND  H8   C12  C13  109.29  3.000
 8ND  H9   C12  C11  109.98  3.000
 8ND  H8   C12  C11  109.70  3.000
 8ND  C13  C12  C11  111.81  3.000
 8ND  H11  C13  H10  106.12  3.000
 8ND  H11  C13  C14  109.19  3.000
 8ND  H10  C13  C14  109.46  3.000
 8ND  H11  C13  C12  109.43  3.000
 8ND  H10  C13  C12  109.47  3.000
 8ND  C14  C13  C12  112.94  3.000
 8ND  H13  C14  H12  106.08  3.000
 8ND  H13  C14  C15  109.39  3.000
 8ND  H12  C14  C15  109.28  3.000
 8ND  H13  C14  C13  109.47  3.000
 8ND  H12  C14  C13  109.10  3.000
 8ND  C15  C14  C13  113.27  3.000
 8ND  H15  C15  H14  106.07  3.000
 8ND  H15  C15  C16  109.13  3.000
 8ND  H14  C15  C16  109.50  3.000
 8ND  H15  C15  C14  109.30  3.000
 8ND  H14  C15  C14  109.43  3.000
 8ND  C16  C15  C14  113.16  3.000
 8ND  H17  C16  H16  106.01  3.000
 8ND  H17  C16  C17  109.37  3.000
 8ND  H16  C16  C17  109.20  3.000
 8ND  H17  C16  C15  109.49  3.000
 8ND  H16  C16  C15  109.02  3.000
 8ND  C17  C16  C15  113.47  3.000
 8ND  H19  C17  H18  106.03  3.000
 8ND  H19  C17  C18  109.18  3.000
 8ND  H18  C17  C18  109.51  3.000
 8ND  H19  C17  C16  109.27  3.000
 8ND  H18  C17  C16  109.50  3.000
 8ND  C18  C17  C16  113.11  3.000
 8ND  H21  C18  H20  105.97  3.000
 8ND  H21  C18  C19  109.35  3.000
 8ND  H20  C18  C19  109.19  3.000
 8ND  H21  C18  C17  109.48  3.000
 8ND  H20  C18  C17  109.04  3.000
 8ND  C19  C18  C17  113.54  3.000
 8ND  H23  C19  H22  106.01  3.000
 8ND  H23  C19  C20  109.26  3.000
 8ND  H22  C19  C20  109.45  3.000
 8ND  H23  C19  C18  109.28  3.000
 8ND  H22  C19  C18  109.50  3.000
 8ND  C20  C19  C18  113.10  3.000
 8ND  H25  C20  H24  105.95  3.000
 8ND  H25  C20  C21  109.32  3.000
 8ND  H24  C20  C21  109.23  3.000
 8ND  H25  C20  C19  109.42  3.000
 8ND  H24  C20  C19  109.13  3.000
 8ND  C21  C20  C19  113.51  3.000
 8ND  H27  C21  H26  105.99  3.000
 8ND  H27  C21  C22  109.31  3.000
 8ND  H26  C21  C22  109.38  3.000
 8ND  H27  C21  C20  109.30  3.000
 8ND  H26  C21  C20  109.46  3.000
 8ND  C22  C21  C20  113.15  3.000
 8ND  H29  C22  H28  105.96  3.000
 8ND  H29  C22  C23  109.31  3.000
 8ND  H28  C22  C23  109.31  3.000
 8ND  H29  C22  C21  109.35  3.000
 8ND  H28  C22  C21  109.23  3.000
 8ND  C23  C22  C21  113.42  3.000
 8ND  H31  C23  H30  105.95  3.000
 8ND  H31  C23  C24  109.28  3.000
 8ND  H30  C23  C24  109.27  3.000
 8ND  H31  C23  C22  109.35  3.000
 8ND  H30  C23  C22  109.42  3.000
 8ND  C24  C23  C22  113.31  3.000
 8ND  H33  C24  H32  105.99  3.000
 8ND  H33  C24  C25  109.58  3.000
 8ND  H32  C24  C25  109.56  3.000
 8ND  H33  C24  C23  109.30  3.000
 8ND  H32  C24  C23  109.25  3.000
 8ND  C25  C24  C23  112.92  3.000
 8ND  H36  C25  H35  107.61  3.000
 8ND  H36  C25  H34  107.50  3.000
 8ND  H35  C25  H34  107.55  3.000
 8ND  H36  C25  C24  111.19  3.000
 8ND  H35  C25  C24  111.64  3.000
 8ND  H34  C25  C24  111.15  3.000
 8ND  O3   C30  O5   122.99  3.000
 8ND  O3   C30  C31  111.53  3.000
 8ND  O5   C30  C31  125.48  3.000
 8ND  H38  C31  H37  105.40  3.000
 8ND  H38  C31  C32  110.41  3.000
 8ND  H37  C31  C32  110.70  3.000
 8ND  H38  C31  C30  107.98  3.000
 8ND  H37  C31  C30  108.30  3.000
 8ND  C32  C31  C30  113.68  3.000
 8ND  H40  C32  H39  106.42  3.000
 8ND  H40  C32  C33  109.58  3.000
 8ND  H39  C32  C33  109.12  3.000
 8ND  H40  C32  C31  109.99  3.000
 8ND  H39  C32  C31  109.70  3.000
 8ND  C33  C32  C31  111.88  3.000
 8ND  H42  C33  H41  106.06  3.000
 8ND  H42  C33  C34  109.19  3.000
 8ND  H41  C33  C34  109.64  3.000
 8ND  H42  C33  C32  109.19  3.000
 8ND  H41  C33  C32  109.73  3.000
 8ND  C34  C33  C32  112.81  3.000
 8ND  H44  C34  H43  106.02  3.000
 8ND  H44  C34  C35  109.56  3.000
 8ND  H43  C34  C35  109.06  3.000
 8ND  H44  C34  C33  109.56  3.000
 8ND  H43  C34  C33  109.10  3.000
 8ND  C35  C34  C33  113.29  3.000
 8ND  H46  C35  H45  106.02  3.000
 8ND  H46  C35  C36  109.18  3.000
 8ND  H45  C35  C36  109.61  3.000
 8ND  H46  C35  C34  109.05  3.000
 8ND  H45  C35  C34  109.59  3.000
 8ND  C36  C35  C34  113.13  3.000
 8ND  H48  C36  H47  105.98  3.000
 8ND  H48  C36  C37  109.48  3.000
 8ND  H47  C36  C37  109.05  3.000
 8ND  H48  C36  C35  109.54  3.000
 8ND  H47  C36  C35  109.05  3.000
 8ND  C37  C36  C35  113.47  3.000
 8ND  H50  C37  H49  106.02  3.000
 8ND  H50  C37  C38  109.22  3.000
 8ND  H49  C37  C38  109.57  3.000
 8ND  H50  C37  C36  109.10  3.000
 8ND  H49  C37  C36  109.56  3.000
 8ND  C38  C37  C36  113.12  3.000
 8ND  H52  C38  H51  105.96  3.000
 8ND  H52  C38  C39  109.44  3.000
 8ND  H51  C38  C39  109.09  3.000
 8ND  H52  C38  C37  109.50  3.000
 8ND  H51  C38  C37  109.04  3.000
 8ND  C39  C38  C37  113.53  3.000
 8ND  H54  C39  H53  106.03  3.000
 8ND  H54  C39  C40  109.25  3.000
 8ND  H53  C39  C40  109.49  3.000
 8ND  H54  C39  C38  109.16  3.000
 8ND  H53  C39  C38  109.51  3.000
 8ND  C40  C39  C38  113.14  3.000
 8ND  H56  C40  H55  105.96  3.000
 8ND  H56  C40  C41  109.37  3.000
 8ND  H55  C40  C41  109.18  3.000
 8ND  H56  C40  C39  109.44  3.000
 8ND  H55  C40  C39  109.10  3.000
 8ND  C41  C40  C39  113.51  3.000
 8ND  H58  C41  H57  106.03  3.000
 8ND  H58  C41  C42  109.30  3.000
 8ND  H57  C41  C42  109.42  3.000
 8ND  H58  C41  C40  109.24  3.000
 8ND  H57  C41  C40  109.43  3.000
 8ND  C42  C41  C40  113.18  3.000
 8ND  H60  C42  H59  105.98  3.000
 8ND  H60  C42  C43  109.32  3.000
 8ND  H59  C42  C43  109.23  3.000
 8ND  H60  C42  C41  109.38  3.000
 8ND  H59  C42  C41  109.16  3.000
 8ND  C43  C42  C41  113.49  3.000
 8ND  H62  C43  H61  106.01  3.000
 8ND  H62  C43  C44  109.28  3.000
 8ND  H61  C43  C44  109.31  3.000
 8ND  H62  C43  C42  109.33  3.000
 8ND  H61  C43  C42  109.41  3.000
 8ND  C44  C43  C42  113.24  3.000
 8ND  H64  C44  H63  106.01  3.000
 8ND  H64  C44  C45  109.49  3.000
 8ND  H63  C44  C45  109.45  3.000
 8ND  H64  C44  C43  109.29  3.000
 8ND  H63  C44  C43  109.22  3.000
 8ND  C45  C44  C43  113.14  3.000
 8ND  H67  C45  H66  107.62  3.000
 8ND  H67  C45  H65  107.56  3.000
 8ND  H66  C45  H65  107.51  3.000
 8ND  H67  C45  C44  111.44  3.000
 8ND  H66  C45  C44  111.23  3.000
 8ND  H65  C45  C44  111.27  3.000
 8ND  C10  O2   C2   119.93  3.000
 8ND  C30  O3   C3   117.76  3.000
 8ND  C4   O3P  C1   115.36  3.000
 8ND  H69  C4   H68  107.57  3.000
 8ND  H69  C4   C5   109.55  3.000
 8ND  H68  C4   C5   109.63  3.000
 8ND  H69  C4   O3P  111.25  3.000
 8ND  H68  C4   O3P  110.36  3.000
 8ND  C5   C4   O3P  108.47  3.000
 8ND  H71  C5   H70  106.34  3.000
 8ND  H71  C5   N1   113.92  3.000
 8ND  H70  C5   N1   108.73  3.000
 8ND  H71  C5   C4   109.02  3.000
 8ND  H70  C5   C4   107.25  3.000
 8ND  N1   C5   C4   111.25  3.000
 8ND  H73  N1   H72  105.59  3.000
 8ND  H73  N1   C5   109.35  3.000
 8ND  H72  N1   C5   109.39  3.000
 8ND  O2   C10  O4   124.14  3.000
 8ND  O4   C10  C11  125.12  3.000
 8ND  O2   C10  C11  110.74  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
 8ND  Var_01  C11  C10  O2   C2   -165.91  30.0  3
 8ND  Var_02  C5   C4   O3P  C1   -172.44  30.0  3
 8ND  Var_03  O5   C30  O3   C3      1.54  30.0  1
 8ND  Var_04  C13  C12  C11  C10   178.60  30.0  3
 8ND  Var_05  C14  C13  C12  C11   177.81  30.0  1
 8ND  Var_06  C15  C14  C13  C12   179.42  30.0  3
 8ND  Var_07  O2   C10  C11  C12  -172.40  30.0  3
 8ND  Var_08  C16  C15  C14  C13   177.12  30.0  1
 8ND  Var_09  C17  C16  C15  C14  -179.90  30.0  3
 8ND  Var_10  C18  C17  C16  C15   176.81  30.0  1
 8ND  Var_11  C19  C18  C17  C16  -179.62  30.0  3
 8ND  Var_12  C20  C19  C18  C17   177.48  30.0  3
 8ND  Var_13  C21  C20  C19  C18  -179.55  30.0  3
 8ND  Var_14  C22  C21  C20  C19   178.69  30.0  3
 8ND  Var_15  C23  C22  C21  C20  -179.72  30.0  3
 8ND  Var_16  C24  C23  C22  C21   179.80  30.0  3
 8ND  Var_17  C25  C24  C23  C22  -179.79  30.0  3
 8ND  Var_18  C33  C32  C31  C30  -176.76  30.0  1
 8ND  Var_19  C34  C33  C32  C31   178.25  30.0  3
 8ND  Var_20  C35  C34  C33  C32  -176.79  30.0  1
 8ND  Var_21  C36  C35  C34  C33   177.68  30.0  3
 8ND  Var_22  C37  C36  C35  C34  -177.02  30.0  1
 8ND  Var_23  C38  C37  C36  C35   177.56  30.0  1
 8ND  Var_24  C39  C38  C37  C36  -177.66  30.0  1
 8ND  Var_25  C40  C39  C38  C37   178.08  30.0  1
 8ND  Var_26  C41  C40  C39  C38  -178.51  30.0  1
 8ND  Var_27  C42  C41  C40  C39   178.53  30.0  1
 8ND  Var_28  C43  C42  C41  C40  -179.33  30.0  3
 8ND  Var_29  C44  C43  C42  C41   179.20  30.0  3
 8ND  Var_30  C45  C44  C43  C42  -179.99  30.0  3
 8ND  Var_31  N1   C5   C4   O3P    62.41  30.0  3
 8ND  Var_32  H34  C25  C24  C23    60.84  30.0  3
 8ND  Var_33  H4   C3   O3   C30    60.77  30.0  3
 8ND  Var_34  H65  C45  C44  C43   -60.73  30.0  3
 8ND  Var_35  H72  N1   C5   C4    174.85  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
 8ND  chir_01  C2  C3  O2  C1  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
 8ND  plan-1  C30  0.020
 8ND  plan-1  C31  0.020
 8ND  plan-1  O5   0.020
 8ND  plan-1  O3   0.020
 8ND  plan-2  C11  0.020
 8ND  plan-2  O4   0.020
 8ND  plan-2  O2   0.020
 8ND  plan-2  C10  0.020

