# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:29:07 2022
#   Inital geometry file: a 246 line input string
#   Ligand name: (1R)-2-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(dodecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
#
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
 LOP  LOP  '(1R)-2-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(dodecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate'  ligand  112  45  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LOP
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
 LOP  N1    N  NH2    0  -0.789    5.7214   1.2429   2.3963
 LOP  C1    C  CH2    0  -0.311    4.3891   1.8195   2.4530
 LOP  C2    C  CH2    0  -0.153    4.3913   3.2915   2.0971
 LOP  O1    O  O2     0  -0.596    4.8605   3.4535   0.7734
 LOP  P1    P  P      0   1.374    4.5499   4.8018  -0.0808
 LOP  O2    O  O2     0  -0.620    2.9399   4.5588  -0.3456
 LOP  O3    O  OP    -1  -0.791    5.3093   4.6812  -1.3658
 LOP  O4    O  O      0  -0.803    4.7010   6.0168   0.7860
 LOP  C3    C  CH2    0  -0.190    2.3212   5.1627  -1.4544
 LOP  C4    C  CH1    0  -0.037    1.8071   4.1504  -2.4643
 LOP  C5    C  CH2    0  -0.188    2.8580   3.2495  -3.0734
 LOP  O5    O  O2     0  -0.468    0.8053   3.3012  -1.8887
 LOP  O6    O  O2     0  -0.445    3.3087   2.3095  -2.1056
 LOP  C6    C  C      0   0.611   -0.4570   3.7204  -1.8519
 LOP  O7    O  O      0  -0.452   -0.8194   4.7890  -2.2765
 LOP  C7    C  CH2    0  -0.585   -1.3560   2.6890  -1.2260
 LOP  C8    C  CH2    0  -0.418   -2.7738   3.1811  -0.9827
 LOP  C9    C  CH2    0  -0.416   -3.6464   2.1097  -0.3405
 LOP  C10   C  CH2    0  -0.413   -5.0674   2.5895  -0.0735
 LOP  C11   C  CH2    0  -0.413   -5.9483   1.5300   0.5767
 LOP  C12   C  CH2    0  -0.413   -7.3741   2.0082   0.8197
 LOP  C13   C  CH2    0  -0.489   -8.2530   0.9511   1.4906
 LOP  C14   C  C1     0  -0.212   -9.6443   1.4478   1.7315
 LOP  C15   C  C1     0  -0.215  -10.7778   0.9753   1.2137
 LOP  C16   C  CH2    0  -0.490  -10.9440  -0.2023   0.3049
 LOP  C17   C  CH2    0  -0.412  -11.7164  -1.3387   0.9775
 LOP  C18   C  CH2    0  -0.413  -11.9322  -2.5368   0.0623
 LOP  C19   C  CH2    0  -0.412  -12.7080  -3.6643   0.7317
 LOP  C20   C  CH2    0  -0.412  -12.9101  -4.8767  -0.1684
 LOP  C21   C  CH2    0  -0.406  -13.6892  -5.9992   0.5054
 LOP  C22   C  CH2    0  -0.420  -13.8842  -7.2202  -0.3851
 LOP  C23   C  CH3    0  -0.662  -14.6624  -8.3330   0.3034
 LOP  C24   C  C      0   0.619    4.4112   1.6273  -2.3811
 LOP  O8    O  O      0  -0.470    5.0077   1.7307  -3.4267
 LOP  C25   C  CH2    0  -0.599    4.8128   0.7231  -1.2494
 LOP  C26   C  CH2    0  -0.413    5.7608  -0.3878  -1.6714
 LOP  C27   C  CH2    0  -0.417    6.2569  -1.2078  -0.4868
 LOP  C28   C  CH2    0  -0.410    7.2212  -2.3078  -0.9099
 LOP  C29   C  CH2    0  -0.412    7.8263  -3.0812   0.2545
 LOP  C30   C  CH2    0  -0.411    8.8099  -4.1520  -0.2016
 LOP  C31   C  CH2    0  -0.412    9.4760  -4.9043   0.9425
 LOP  C32   C  CH2    0  -0.411   10.4745  -5.9504   0.4613
 LOP  C33   C  CH2    0  -0.407   11.1710  -6.6949   1.5920
 LOP  C34   C  CH2    0  -0.419   12.1757  -7.7293   1.0982
 LOP  C35   C  CH3    0  -0.662   12.8781  -8.4652   2.2303
 LOP  HN11  H  HNH2   0   0.338    6.2674   1.5711   3.1836
 LOP  HN12  H  HNH2   0   0.348    5.6609   0.2392   2.5002
 LOP  H11   H  HCH2   0   0.202    3.9068   1.7247   3.4367
 LOP  H12   H  HCH2   0   0.224    3.7504   1.2889   1.7433
 LOP  H21   H  HCH2   0   0.201    5.0265   3.8463   2.7980
 LOP  H22   H  HCH2   0   0.206    3.3722   3.6734   2.2194
 LOP  H31   H  HCH2   0   0.221    2.9912   5.8382  -1.9971
 LOP  H32   H  HCH2   0   0.236    1.4822   5.7727  -1.1063
 LOP  H4    H  HCH1   0   0.261    1.3804   4.7249  -3.2925
 LOP  H51   H  HCH2   0   0.245    3.6802   3.8670  -3.4359
 LOP  H52   H  HCH2   0   0.246    2.4330   2.7164  -3.9285
 LOP  H71   H  HCH2   0   0.276   -1.3630   1.8104  -1.8802
 LOP  H72   H  HCH2   0   0.270   -0.8981   2.3533  -0.2909
 LOP  H81   H  HCH2   0   0.224   -2.7508   4.0635  -0.3370
 LOP  H82   H  HCH2   0   0.225   -3.2255   3.4986  -1.9260
 LOP  H91   H  HCH2   0   0.212   -3.6768   1.2267  -0.9880
 LOP  H92   H  HCH2   0   0.213   -3.1895   1.7824   0.5998
 LOP  H101  H  HCH2   0   0.209   -5.0348   3.4765   0.5686
 LOP  H102  H  HCH2   0   0.209   -5.5246   2.9126  -1.0151
 LOP  H111  H  HCH2   0   0.209   -5.9702   0.6364  -0.0568
 LOP  H112  H  HCH2   0   0.210   -5.5003   1.2184   1.5268
 LOP  H121  H  HCH2   0   0.213   -7.3555   2.9106   1.4404
 LOP  H122  H  HCH2   0   0.216   -7.8296   2.3011  -0.1316
 LOP  H131  H  HCH2   0   0.228   -8.2584   0.0435   0.8826
 LOP  H132  H  HCH2   0   0.227   -7.7984   0.6753   2.4488
 LOP  H14   H  H      0   0.226   -9.7156   2.3081   2.3927
 LOP  H15   H  H      0   0.226  -11.7035   1.4715   1.4957
 LOP  H161  H  HCH2   0   0.227  -11.4902   0.1083  -0.5926
 LOP  H162  H  HCH2   0   0.229   -9.9768  -0.5754  -0.0395
 LOP  H171  H  HCH2   0   0.215  -11.1755  -1.6557   1.8751
 LOP  H172  H  HCH2   0   0.213  -12.6860  -0.9641   1.3230
 LOP  H181  H  HCH2   0   0.209  -12.4638  -2.2166  -0.8408
 LOP  H182  H  HCH2   0   0.209  -10.9609  -2.9145  -0.2761
 LOP  H191  H  HCH2   0   0.207  -12.1830  -3.9725   1.6428
 LOP  H192  H  HCH2   0   0.207  -13.6838  -3.2880   1.0584
 LOP  H201  H  HCH2   0   0.206  -13.4325  -4.5704  -1.0817
 LOP  H202  H  HCH2   0   0.206  -11.9339  -5.2554  -0.4914
 LOP  H211  H  HCH2   0   0.206  -13.1707  -6.2992   1.4230
 LOP  H212  H  HCH2   0   0.206  -14.6682  -5.6221   0.8222
 LOP  H221  H  HCH2   0   0.210  -14.4031  -6.9208  -1.3013
 LOP  H222  H  HCH2   0   0.210  -12.9063  -7.5969  -0.7009
 LOP  H231  H  HCH3   0   0.215  -14.1549  -8.6601   1.2128
 LOP  H232  H  HCH3   0   0.216  -15.6610  -7.9966   0.5884
 LOP  H233  H  HCH3   0   0.225  -14.7785  -9.2040  -0.3426
 LOP  H251  H  HCH2   0   0.249    3.9151   0.3146  -0.7785
 LOP  H252  H  HCH2   0   0.297    5.2791   1.3496  -0.4822
 LOP  H261  H  HCH2   0   0.219    6.6222   0.0411  -2.1896
 LOP  H262  H  HCH2   0   0.218    5.2661  -1.0470  -2.3912
 LOP  H271  H  HCH2   0   0.207    5.4061  -1.6454   0.0466
 LOP  H272  H  HCH2   0   0.212    6.7480  -0.5400   0.2290
 LOP  H281  H  HCH2   0   0.206    8.0306  -1.8635  -1.5001
 LOP  H282  H  HCH2   0   0.208    6.7073  -3.0047  -1.5812
 LOP  H291  H  HCH2   0   0.207    7.0292  -3.5430   0.8471
 LOP  H292  H  HCH2   0   0.206    8.3369  -2.3813   0.9255
 LOP  H301  H  HCH2   0   0.205    9.5831  -3.6841  -0.8214
 LOP  H302  H  HCH2   0   0.207    8.2933  -4.8655  -0.8531
 LOP  H311  H  HCH2   0   0.206    8.7110  -5.3878   1.5600
 LOP  H312  H  HCH2   0   0.206    9.9870  -4.1895   1.5972
 LOP  H321  H  HCH2   0   0.206   11.2277  -5.4637  -0.1685
 LOP  H322  H  HCH2   0   0.206    9.9610  -6.6707  -0.1853
 LOP  H331  H  HCH2   0   0.206   10.4220  -7.1892   2.2208
 LOP  H332  H  HCH2   0   0.205   11.6825  -5.9747   2.2405
 LOP  H341  H  HCH2   0   0.210   12.9194  -7.2343   0.4658
 LOP  H342  H  HCH2   0   0.210   11.6634  -8.4506   0.4538
 LOP  H351  H  HCH3   0   0.216   13.4229  -7.7710   2.8729
 LOP  H352  H  HCH3   0   0.216   12.1622  -8.9990   2.8581
 LOP  H353  H  HCH3   0   0.225   13.5936  -9.1955   1.8504

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
 LOP  N1   C1    single  1.453  0.020  1.453
 LOP  N1   HN11  single  0.890  0.020  1.040
 LOP  N1   HN12  single  0.890  0.020  1.040
 LOP  C1   C2    single  1.514  0.020  1.514
 LOP  C1   H11   single  0.970  0.020  1.090
 LOP  C1   H12   single  0.970  0.020  1.090
 LOP  C2   O1    single  1.414  0.020  1.414
 LOP  C2   H21   single  0.970  0.020  1.090
 LOP  C2   H22   single  0.970  0.020  1.090
 LOP  O1   P1    single  1.626  0.020  1.626
 LOP  P1   O2    single  1.650  0.020  1.650
 LOP  P1   O3    deloc   1.497  0.020  1.497
 LOP  P1   O4    deloc   1.500  0.020  1.500
 LOP  O2   C3    single  1.406  0.020  1.406
 LOP  C3   C4    single  1.520  0.020  1.520
 LOP  C3   H31   single  0.970  0.020  1.090
 LOP  C3   H32   single  0.970  0.020  1.090
 LOP  C4   C5    single  1.512  0.020  1.512
 LOP  C4   O5    single  1.434  0.020  1.434
 LOP  C4   H4    single  0.970  0.020  1.090
 LOP  C5   O6    single  1.422  0.020  1.422
 LOP  C5   H51   single  0.970  0.020  1.090
 LOP  C5   H52   single  0.970  0.020  1.090
 LOP  O5   C6    single  1.331  0.020  1.331
 LOP  O6   C24   single  1.325  0.020  1.325
 LOP  C6   O7    double  1.206  0.020  1.206
 LOP  C6   C7    single  1.505  0.020  1.505
 LOP  C7   C8    single  1.520  0.020  1.520
 LOP  C7   H71   single  0.970  0.020  1.090
 LOP  C7   H72   single  0.970  0.020  1.090
 LOP  C8   C9    single  1.524  0.020  1.524
 LOP  C8   H81   single  0.970  0.020  1.090
 LOP  C8   H82   single  0.970  0.020  1.090
 LOP  C9   C10   single  1.523  0.020  1.523
 LOP  C9   H91   single  0.970  0.020  1.090
 LOP  C9   H92   single  0.970  0.020  1.090
 LOP  C10  C11   single  1.524  0.020  1.524
 LOP  C10  H101  single  0.970  0.020  1.090
 LOP  C10  H102  single  0.970  0.020  1.090
 LOP  C11  C12   single  1.523  0.020  1.523
 LOP  C11  H111  single  0.970  0.020  1.090
 LOP  C11  H112  single  0.970  0.020  1.090
 LOP  C12  C13   single  1.530  0.020  1.530
 LOP  C12  H121  single  0.970  0.020  1.090
 LOP  C12  H122  single  0.970  0.020  1.090
 LOP  C13  C14   single  1.497  0.020  1.497
 LOP  C13  H131  single  0.970  0.020  1.090
 LOP  C13  H132  single  0.970  0.020  1.090
 LOP  C14  C15   double  1.333  0.020  1.333
 LOP  C14  H14   single  0.930  0.020  1.080
 LOP  C15  C16   single  1.497  0.020  1.497
 LOP  C15  H15   single  0.930  0.020  1.080
 LOP  C16  C17   single  1.530  0.020  1.530
 LOP  C16  H161  single  0.970  0.020  1.090
 LOP  C16  H162  single  0.970  0.020  1.090
 LOP  C17  C18   single  1.523  0.020  1.523
 LOP  C17  H171  single  0.970  0.020  1.090
 LOP  C17  H172  single  0.970  0.020  1.090
 LOP  C18  C19   single  1.524  0.020  1.524
 LOP  C18  H181  single  0.970  0.020  1.090
 LOP  C18  H182  single  0.970  0.020  1.090
 LOP  C19  C20   single  1.523  0.020  1.523
 LOP  C19  H191  single  0.970  0.020  1.090
 LOP  C19  H192  single  0.970  0.020  1.090
 LOP  C20  C21   single  1.523  0.020  1.523
 LOP  C20  H201  single  0.970  0.020  1.090
 LOP  C20  H202  single  0.970  0.020  1.090
 LOP  C21  C22   single  1.524  0.020  1.524
 LOP  C21  H211  single  0.970  0.020  1.090
 LOP  C21  H212  single  0.970  0.020  1.090
 LOP  C22  C23   single  1.522  0.020  1.522
 LOP  C22  H221  single  0.970  0.020  1.090
 LOP  C22  H222  single  0.970  0.020  1.090
 LOP  C23  H231  single  0.970  0.020  1.090
 LOP  C23  H232  single  0.970  0.020  1.090
 LOP  C23  H233  single  0.970  0.020  1.090
 LOP  C24  O8    double  1.208  0.020  1.208
 LOP  C24  C25   single  1.503  0.020  1.503
 LOP  C25  C26   single  1.520  0.020  1.520
 LOP  C25  H251  single  0.970  0.020  1.090
 LOP  C25  H252  single  0.970  0.020  1.090
 LOP  C26  C27   single  1.524  0.020  1.524
 LOP  C26  H261  single  0.970  0.020  1.090
 LOP  C26  H262  single  0.970  0.020  1.090
 LOP  C27  C28   single  1.523  0.020  1.523
 LOP  C27  H271  single  0.970  0.020  1.090
 LOP  C27  H272  single  0.970  0.020  1.090
 LOP  C28  C29   single  1.523  0.020  1.523
 LOP  C28  H281  single  0.970  0.020  1.090
 LOP  C28  H282  single  0.970  0.020  1.090
 LOP  C29  C30   single  1.524  0.020  1.524
 LOP  C29  H291  single  0.970  0.020  1.090
 LOP  C29  H292  single  0.970  0.020  1.090
 LOP  C30  C31   single  1.523  0.020  1.523
 LOP  C30  H301  single  0.970  0.020  1.090
 LOP  C30  H302  single  0.970  0.020  1.090
 LOP  C31  C32   single  1.524  0.020  1.524
 LOP  C31  H311  single  0.970  0.020  1.090
 LOP  C31  H312  single  0.970  0.020  1.090
 LOP  C32  C33   single  1.523  0.020  1.523
 LOP  C32  H321  single  0.970  0.020  1.090
 LOP  C32  H322  single  0.970  0.020  1.090
 LOP  C33  C34   single  1.524  0.020  1.524
 LOP  C33  H331  single  0.970  0.020  1.090
 LOP  C33  H332  single  0.970  0.020  1.090
 LOP  C34  C35   single  1.522  0.020  1.522
 LOP  C34  H341  single  0.970  0.020  1.090
 LOP  C34  H342  single  0.970  0.020  1.090
 LOP  C35  H351  single  0.970  0.020  1.090
 LOP  C35  H352  single  0.970  0.020  1.090
 LOP  C35  H353  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
 LOP  HN12  N1   HN11  105.91  3.000
 LOP  HN12  N1   C1    109.59  3.000
 LOP  HN11  N1   C1    109.60  3.000
 LOP  H12   C1   H11   106.43  3.000
 LOP  H12   C1   C2    108.68  3.000
 LOP  H11   C1   C2    107.13  3.000
 LOP  H12   C1   N1    108.55  3.000
 LOP  H11   C1   N1    113.76  3.000
 LOP  C2    C1   N1    112.04  3.000
 LOP  H22   C2   H21   106.93  3.000
 LOP  H22   C2   O1    111.93  3.000
 LOP  H21   C2   O1    110.38  3.000
 LOP  H22   C2   C1    108.14  3.000
 LOP  H21   C2   C1    110.02  3.000
 LOP  O1    C2   C1    109.38  3.000
 LOP  P1    O1   C2    121.57  3.000
 LOP  O4    P1   O3    120.67  3.000
 LOP  O4    P1   O2    108.08  3.000
 LOP  O3    P1   O2    110.20  3.000
 LOP  O4    P1   O1    110.41  3.000
 LOP  O3    P1   O1    106.68  3.000
 LOP  O2    P1   O1     98.54  3.000
 LOP  C3    O2   P1    119.52  3.000
 LOP  H32   C3   H31   106.44  3.000
 LOP  H32   C3   C4    108.87  3.000
 LOP  H31   C3   C4    106.77  3.000
 LOP  H32   C3   O2    109.02  3.000
 LOP  H31   C3   O2    112.73  3.000
 LOP  C4    C3   O2    112.76  3.000
 LOP  H4    C4   O5    110.01  3.000
 LOP  H4    C4   C5    106.19  3.000
 LOP  O5    C4   C5    107.12  3.000
 LOP  H4    C4   C3    106.57  3.000
 LOP  O5    C4   C3    111.35  3.000
 LOP  C5    C4   C3    115.43  3.000
 LOP  H52   C5   H51   108.01  3.000
 LOP  H52   C5   O6    109.45  3.000
 LOP  H51   C5   O6    111.20  3.000
 LOP  H52   C5   C4    109.59  3.000
 LOP  H51   C5   C4    108.69  3.000
 LOP  O6    C5   C4    109.87  3.000
 LOP  C6    O5   C4    119.17  3.000
 LOP  C24   O6   C5    117.53  3.000
 LOP  C7    C6   O7    125.07  3.000
 LOP  C7    C6   O5    111.25  3.000
 LOP  O7    C6   O5    123.68  3.000
 LOP  H72   C7   H71   105.48  3.000
 LOP  H72   C7   C8    110.67  3.000
 LOP  H71   C7   C8    110.44  3.000
 LOP  H72   C7   C6    108.41  3.000
 LOP  H71   C7   C6    107.77  3.000
 LOP  C8    C7   C6    113.70  3.000
 LOP  H82   C8   H81   106.49  3.000
 LOP  H82   C8   C9    109.35  3.000
 LOP  H81   C8   C9    109.30  3.000
 LOP  H82   C8   C7    109.96  3.000
 LOP  H81   C8   C7    109.63  3.000
 LOP  C9    C8   C7    111.96  3.000
 LOP  H92   C9   H91   106.15  3.000
 LOP  H92   C9   C10   109.44  3.000
 LOP  H91   C9   C10   109.36  3.000
 LOP  H92   C9   C8    109.45  3.000
 LOP  H91   C9   C8    109.48  3.000
 LOP  C10   C9   C8    112.74  3.000
 LOP  H102  C10  H101  106.11  3.000
 LOP  H102  C10  C11   109.31  3.000
 LOP  H101  C10  C11   109.28  3.000
 LOP  H102  C10  C9    109.36  3.000
 LOP  H101  C10  C9    109.27  3.000
 LOP  C11   C10  C9    113.27  3.000
 LOP  H112  C11  H111  106.12  3.000
 LOP  H112  C11  C12   109.49  3.000
 LOP  H111  C11  C12   109.24  3.000
 LOP  H112  C11  C10   109.36  3.000
 LOP  H111  C11  C10   109.39  3.000
 LOP  C12   C11  C10   113.01  3.000
 LOP  H122  C12  H121  106.21  3.000
 LOP  H122  C12  C13   109.08  3.000
 LOP  H121  C12  C13   109.30  3.000
 LOP  H122  C12  C11   109.56  3.000
 LOP  H121  C12  C11   109.46  3.000
 LOP  C13   C12  C11   113.00  3.000
 LOP  H132  C13  H131  106.24  3.000
 LOP  H132  C13  C14   109.17  3.000
 LOP  H131  C13  C14   111.14  3.000
 LOP  H132  C13  C12   108.60  3.000
 LOP  H131  C13  C12   109.45  3.000
 LOP  C14   C13  C12   112.04  3.000
 LOP  H14   C14  C15   117.45  3.000
 LOP  H14   C14  C13   114.92  3.000
 LOP  C15   C14  C13   127.61  3.000
 LOP  H15   C15  C16   114.95  3.000
 LOP  H15   C15  C14   117.48  3.000
 LOP  C16   C15  C14   127.54  3.000
 LOP  H162  C16  H161  106.26  3.000
 LOP  H162  C16  C17   109.39  3.000
 LOP  H161  C16  C17   108.60  3.000
 LOP  H162  C16  C15   111.21  3.000
 LOP  H161  C16  C15   109.25  3.000
 LOP  C17   C16  C15   111.93  3.000
 LOP  H172  C17  H171  106.13  3.000
 LOP  H172  C17  C18   109.46  3.000
 LOP  H171  C17  C18   109.57  3.000
 LOP  H172  C17  C16   109.36  3.000
 LOP  H171  C17  C16   109.03  3.000
 LOP  C18   C17  C16   113.06  3.000
 LOP  H182  C18  H181  106.04  3.000
 LOP  H182  C18  C19   109.39  3.000
 LOP  H181  C18  C19   109.36  3.000
 LOP  H182  C18  C17   109.34  3.000
 LOP  H181  C18  C17   109.52  3.000
 LOP  C19   C18  C17   112.97  3.000
 LOP  H192  C19  H191  105.98  3.000
 LOP  H192  C19  C20   109.35  3.000
 LOP  H191  C19  C20   109.33  3.000
 LOP  H192  C19  C18   109.28  3.000
 LOP  H191  C19  C18   109.24  3.000
 LOP  C20   C19  C18   113.38  3.000
 LOP  H202  C20  H201  106.00  3.000
 LOP  H202  C20  C21   109.34  3.000
 LOP  H201  C20  C21   109.32  3.000
 LOP  H202  C20  C19   109.33  3.000
 LOP  H201  C20  C19   109.47  3.000
 LOP  C21   C20  C19   113.14  3.000
 LOP  H212  C21  H211  105.95  3.000
 LOP  H212  C21  C22   109.29  3.000
 LOP  H211  C21  C22   109.30  3.000
 LOP  H212  C21  C20   109.34  3.000
 LOP  H211  C21  C20   109.27  3.000
 LOP  C22   C21  C20   113.42  3.000
 LOP  H222  C22  H221  106.03  3.000
 LOP  H222  C22  C23   109.60  3.000
 LOP  H221  C22  C23   109.64  3.000
 LOP  H222  C22  C21   109.28  3.000
 LOP  H221  C22  C21   109.31  3.000
 LOP  C23   C22  C21   112.76  3.000
 LOP  H233  C23  H232  107.66  3.000
 LOP  H233  C23  H231  107.68  3.000
 LOP  H232  C23  H231  107.46  3.000
 LOP  H233  C23  C22   111.74  3.000
 LOP  H232  C23  C22   111.12  3.000
 LOP  H231  C23  C22   110.99  3.000
 LOP  C25   C24  O8    124.82  3.000
 LOP  C25   C24  O6    112.05  3.000
 LOP  O8    C24  O6    123.13  3.000
 LOP  H252  C25  H251  105.18  3.000
 LOP  H252  C25  C26   110.31  3.000
 LOP  H251  C25  C26   111.02  3.000
 LOP  H252  C25  C24   107.29  3.000
 LOP  H251  C25  C24   109.25  3.000
 LOP  C26   C25  C24   113.41  3.000
 LOP  H262  C26  H261  106.31  3.000
 LOP  H262  C26  C27   109.54  3.000
 LOP  H261  C26  C27   108.86  3.000
 LOP  H262  C26  C25   109.93  3.000
 LOP  H261  C26  C25   109.65  3.000
 LOP  C27   C26  C25   112.36  3.000
 LOP  H272  C27  H271  105.88  3.000
 LOP  H272  C27  C28   109.76  3.000
 LOP  H271  C27  C28   109.79  3.000
 LOP  H272  C27  C26   109.02  3.000
 LOP  H271  C27  C26   109.92  3.000
 LOP  C28   C27  C26   112.27  3.000
 LOP  H282  C28  H281  105.93  3.000
 LOP  H282  C28  C29   109.38  3.000
 LOP  H281  C28  C29   108.92  3.000
 LOP  H282  C28  C27   109.43  3.000
 LOP  H281  C28  C27   108.93  3.000
 LOP  C29   C28  C27   113.95  3.000
 LOP  H292  C29  H291  106.09  3.000
 LOP  H292  C29  C30   109.35  3.000
 LOP  H291  C29  C30   109.59  3.000
 LOP  H292  C29  C28   109.21  3.000
 LOP  H291  C29  C28   109.79  3.000
 LOP  C30   C29  C28   112.60  3.000
 LOP  H302  C30  H301  105.93  3.000
 LOP  H302  C30  C31   109.35  3.000
 LOP  H301  C30  C31   109.11  3.000
 LOP  H302  C30  C29   109.34  3.000
 LOP  H301  C30  C29   108.94  3.000
 LOP  C31   C30  C29   113.87  3.000
 LOP  H312  C31  H311  106.07  3.000
 LOP  H312  C31  C32   109.32  3.000
 LOP  H311  C31  C32   109.42  3.000
 LOP  H312  C31  C30   109.31  3.000
 LOP  H311  C31  C30   109.64  3.000
 LOP  C32   C31  C30   112.86  3.000
 LOP  H322  C32  H321  105.96  3.000
 LOP  H322  C32  C33   109.34  3.000
 LOP  H321  C32  C33   109.24  3.000
 LOP  H322  C32  C31   109.30  3.000
 LOP  H321  C32  C31   109.09  3.000
 LOP  C33   C32  C31   113.63  3.000
 LOP  H332  C33  H331  106.02  3.000
 LOP  H332  C33  C34   109.27  3.000
 LOP  H331  C33  C34   109.29  3.000
 LOP  H332  C33  C32   109.37  3.000
 LOP  H331  C33  C32   109.52  3.000
 LOP  C34   C33  C32   113.13  3.000
 LOP  H342  C34  H341  106.02  3.000
 LOP  H342  C34  C35   109.59  3.000
 LOP  H341  C34  C35   109.56  3.000
 LOP  H342  C34  C33   109.24  3.000
 LOP  H341  C34  C33   109.16  3.000
 LOP  C35   C34  C33   113.03  3.000
 LOP  H353  C35  H352  107.64  3.000
 LOP  H353  C35  H351  107.66  3.000
 LOP  H352  C35  H351  107.45  3.000
 LOP  H353  C35  C34   111.55  3.000
 LOP  H352  C35  C34   111.20  3.000
 LOP  H351  C35  C34   111.14  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
 LOP  Var_01  C16   C15  C14  C13     2.58   0.0  2
 LOP  Var_02  O1    C2   C1   N1     61.30  30.0  3
 LOP  Var_03  O2    P1   O1   C2    -71.44  30.0  3
 LOP  Var_04  C4    C3   O2   P1    115.42  30.0  3
 LOP  Var_05  O7    C6   O5   C4     -0.16  30.0  3
 LOP  Var_06  O8    C24  O6   C5     -3.08  30.0  3
 LOP  Var_07  C8    C7   C6   O5    172.14  30.0  3
 LOP  Var_08  C26   C25  C24  O6    160.83  30.0  3
 LOP  Var_09  C9    C8   C7   C6   -179.63  30.0  3
 LOP  Var_10  C10   C9   C8   C7    179.32  30.0  3
 LOP  Var_11  C11   C10  C9   C8   -179.65  30.0  3
 LOP  Var_12  C12   C11  C10  C9   -179.04  30.0  3
 LOP  Var_13  C13   C12  C11  C10  -179.19  30.0  3
 LOP  Var_14  C14   C13  C12  C11   179.43  30.0  3
 LOP  Var_15  C15   C14  C13  C12   117.08  30.0  3
 LOP  Var_16  C17   C16  C15  C14   113.59  30.0  3
 LOP  Var_17  C18   C17  C16  C15   178.49  30.0  3
 LOP  Var_18  C19   C18  C17  C16  -179.70  30.0  3
 LOP  Var_19  C20   C19  C18  C17  -179.09  30.0  3
 LOP  Var_20  C21   C20  C19  C18  -179.86  30.0  3
 LOP  Var_21  C22   C21  C20  C19  -179.48  30.0  3
 LOP  Var_22  C23   C22  C21  C20   179.91  30.0  3
 LOP  Var_23  C27   C26  C25  C24   174.54  30.0  3
 LOP  Var_24  C28   C27  C26  C25  -179.21  30.0  3
 LOP  Var_25  C29   C28  C27  C26   175.43  30.0  3
 LOP  Var_26  C30   C29  C28  C27  -178.68  30.0  3
 LOP  Var_27  C31   C30  C29  C28   177.60  30.0  3
 LOP  Var_28  C32   C31  C30  C29  -178.88  30.0  3
 LOP  Var_29  C33   C32  C31  C30   178.88  30.0  3
 LOP  Var_30  C34   C33  C32  C31  -179.49  30.0  3
 LOP  Var_31  C35   C34  C33  C32   179.58  30.0  3
 LOP  Var_32  HN11  N1   C1   C2     72.75  30.0  3
 LOP  Var_33  H231  C23  C22  C21   -58.89  30.0  3
 LOP  Var_34  H51   C5   O6   C24   -46.22  30.0  1
 LOP  Var_35  H351  C35  C34  C33   -59.59  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
 LOP  chir_02  C4  C3  C5  O5  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
 LOP  plan-1  O5   0.020
 LOP  plan-1  C6   0.020
 LOP  plan-1  O7   0.020
 LOP  plan-1  C7   0.020
 LOP  plan-2  C13  0.020
 LOP  plan-2  C14  0.020
 LOP  plan-2  C15  0.020
 LOP  plan-2  C16  0.020
 LOP  plan-2  H14  0.020
 LOP  plan-2  H15  0.020
 LOP  plan-3  O6   0.020
 LOP  plan-3  C24  0.020
 LOP  plan-3  O8   0.020
 LOP  plan-3  C25  0.020

