# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 00:53:06 2020
#   Inital geometry file: a 246 line input string
#   Ligand name: N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-8-phenyloctanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc2ccccc2
#
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
 C8P  C8P  N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-8-phenyloctanamide  ligand  115  48  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C8P
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
 C8P  O25   O  O     0  -0.508    2.3477   0.2769   2.4273
 C8P  C25   C  C     0   0.585    2.3248   0.6116   1.2508
 C8P  C26   C  CH2   0  -0.589    3.0893  -0.1322   0.1761
 C8P  C27   C  CH2   0  -0.410    4.1333  -1.0896   0.7256
 C8P  C28   C  CH2   0  -0.416    4.8887  -1.8208  -0.3753
 C8P  C29   C  CH2   0  -0.413    5.9107  -2.8083   0.1742
 C8P  C30   C  CH2   0  -0.417    6.6754  -3.5563  -0.9091
 C8P  C31   C  CH2   0  -0.410    7.6847  -4.5473  -0.3437
 C8P  C32   C  CH2   0  -0.506    8.4502  -5.3027  -1.4310
 C8P  CI    C  CR6   0   0.138    9.4392  -6.2756  -0.8532
 C8P  CJ2   C  CR16  0  -0.314    9.0613  -7.5819  -0.5480
 C8P  CK2   C  CR16  0  -0.240    9.9581  -8.4681   0.0342
 C8P  CL    C  CR16  0  -0.276   11.2541  -8.0600   0.3230
 C8P  CK1   C  CR16  0  -0.239   11.6435  -6.7605   0.0244
 C8P  CJ1   C  CR16  0  -0.314   10.7422  -5.8788  -0.5579
 C8P  N     N  NH1   0  -0.634    1.6078   1.6564   0.8022
 C8P  C17   C  CH1   0  -0.182    0.7957   2.5065   1.6412
 C8P  C18   C  CH2   0  -0.127    1.5395   3.8081   1.9047
 C8P  O18   O  O2    0  -0.494    1.7212   4.4875   0.6787
 C8P  C19   C  CH1   0   0.253    2.7758   5.3908   0.6721
 C8P  C20   C  CH1   0  -0.016    2.6593   6.2805  -0.5693
 C8P  O20   O  OH1   0  -0.669    1.3916   6.8764  -0.6886
 C8P  C21   C  CH1   0   0.006    2.9194   5.4661  -1.8299
 C8P  O21   O  OH1   0  -0.677    2.9479   6.2782  -2.9799
 C8P  C22   C  CH1   0  -0.004    4.2692   4.7592  -1.7251
 C8P  O22   O  OH1   0  -0.673    5.3403   5.6708  -1.7130
 C8P  C23   C  CH1   0  -0.012    4.2934   3.9424  -0.4417
 C8P  C24   C  CH2   0  -0.160    5.6145   3.2411  -0.2141
 C8P  O24   O  OH1   0  -0.658    5.4586   2.3338   0.8522
 C8P  O19   O  O2    0  -0.500    4.0248   4.7541   0.6904
 C8P  C16   C  CH1   0   0.036   -0.6047   2.7105   1.0241
 C8P  O16   O  OH1   0  -0.658   -1.2392   3.8420   1.5728
 C8P  C15   C  CH1   0   0.014   -1.5167   1.4765   1.1839
 C8P  O15   O  OH1   0  -0.654   -0.8970   0.2816   0.7658
 C8P  C14   C  CH2   0  -0.450   -2.8670   1.6799   0.5005
 C8P  C13   C  CH2   0  -0.410   -3.8241   0.5100   0.6961
 C8P  C12   C  CH2   0  -0.414   -5.2206   0.7909   0.1542
 C8P  C11   C  CH2   0  -0.412   -6.1786  -0.3772   0.3508
 C8P  C10   C  CH2   0  -0.412   -7.5973  -0.0912  -0.1256
 C8P  C9    C  CH2   0  -0.411   -8.5462  -1.2618   0.0998
 C8P  C8    C  CH2   0  -0.412   -9.9797  -0.9805  -0.3322
 C8P  C7    C  CH2   0  -0.411  -10.9181  -2.1531  -0.0749
 C8P  C6    C  CH2   0  -0.412  -12.3619  -1.8802  -0.4763
 C8P  C5    C  CH2   0  -0.411  -13.2909  -3.0546  -0.1938
 C8P  C4    C  CH2   0  -0.411  -14.7411  -2.7892  -0.5767
 C8P  C3    C  CH2   0  -0.406  -15.6634  -3.9655  -0.2811
 C8P  C2    C  CH2   0  -0.419  -17.1165  -3.7065  -0.6579
 C8P  C1    C  CH3   0  -0.661  -18.0256  -4.8901  -0.3568
 C8P  H26   H  HCH2  0   0.260    2.3642  -0.6787  -0.4374
 C8P  H26A  H  HCH2  0   0.253    3.5647   0.5913  -0.4923
 C8P  H27   H  HCH2  0   0.218    4.8449  -0.5376   1.3452
 C8P  H27A  H  HCH2  0   0.217    3.6548  -1.8207   1.3817
 C8P  H28   H  HCH2  0   0.209    4.1777  -2.3527  -1.0172
 C8P  H28A  H  HCH2  0   0.209    5.3942  -1.0930  -1.0195
 C8P  H29   H  HCH2  0   0.209    6.6207  -2.2759   0.8166
 C8P  H29A  H  HCH2  0   0.209    5.4010  -3.5307   0.8212
 C8P  H30   H  HCH2  0   0.211    5.9666  -4.0870  -1.5542
 C8P  H30A  H  HCH2  0   0.211    7.1931  -2.8372  -1.5533
 C8P  H31   H  HCH2  0   0.219    8.3980  -4.0192   0.2977
 C8P  H31A  H  HCH2  0   0.219    7.1693  -5.2677   0.3001
 C8P  H32   H  HCH2  0   0.236    7.7369  -5.8312  -2.0696
 C8P  H32A  H  HCH2  0   0.236    8.9671  -4.5825  -2.0714
 C8P  HJ2   H  HCR6  0   0.244    8.0523  -7.9107  -0.7709
 C8P  HK2   H  HCR6  0   0.251    9.6459  -9.4798   0.2609
 C8P  HL    H  HCR6  0   0.252   11.9558  -8.7500   0.7739
 C8P  HK1   H  HCR6  0   0.252   12.6523  -6.4337   0.2434
 C8P  HJ1   H  HCR6  0   0.244   11.0562  -4.8670  -0.7890
 C8P  HN    H  HNH1  0   0.393    1.6696   1.8932  -0.1750
 C8P  H17   H  HCH1  0   0.261    0.6858   2.0084   2.6087
 C8P  H18   H  HCH2  0   0.215    0.9995   4.4400   2.6181
 C8P  H18A  H  HCH2  0   0.227    2.5009   3.5466   2.3587
 C8P  H19   H  HCH1  0   0.227    2.7603   6.0124   1.5784
 C8P  H20   H  HCH1  0   0.228    3.4434   7.0437  -0.4842
 C8P  HO20  H  HOH1  0   0.458    1.3518   7.6424  -0.1085
 C8P  H21   H  HCH1  0   0.217    2.1430   4.6920  -1.9204
 C8P  HO21  H  HOH1  0   0.453    2.1613   6.8343  -2.9762
 C8P  H22   H  HCH1  0   0.232    4.3568   4.0574  -2.5683
 C8P  HO22  H  HOH1  0   0.451    5.2514   6.2440  -2.4820
 C8P  H23   H  HCH1  0   0.224    3.5263   3.1653  -0.5486
 C8P  H24   H  HCH2  0   0.202    5.8882   2.7284  -1.1451
 C8P  H24A  H  HCH2  0   0.205    6.4012   3.9774  -0.0094
 C8P  HO24  H  HOH1  0   0.454    6.2720   1.8285   0.9323
 C8P  H16   H  HCH1  0   0.227   -0.4883   2.9311  -0.0444
 C8P  HO16  H  HOH1  0   0.445   -1.4488   3.6620   2.4963
 C8P  H15   H  HCH1  0   0.219   -1.6904   1.3407   2.2606
 C8P  HO15  H  HOH1  0   0.439   -0.7388   0.3343  -0.1828
 C8P  H14   H  HCH2  0   0.225   -3.3304   2.5891   0.8906
 C8P  H14A  H  HCH2  0   0.215   -2.7097   1.8560  -0.5712
 C8P  H13   H  HCH2  0   0.212   -3.4236  -0.3871   0.2161
 C8P  H13A  H  HCH2  0   0.207   -3.8973   0.2772   1.7645
 C8P  H12   H  HCH2  0   0.206   -5.6279   1.6808   0.6474
 C8P  H12A  H  HCH2  0   0.207   -5.1590   1.0380  -0.9112
 C8P  H11   H  HCH2  0   0.207   -5.7899  -1.2584  -0.1719
 C8P  H11A  H  HCH2  0   0.205   -6.2046  -0.6452   1.4130
 C8P  H10   H  HCH2  0   0.206   -7.9821   0.7929   0.3951
 C8P  H10A  H  HCH2  0   0.206   -7.5819   0.1678  -1.1899
 C8P  H9    H  HCH2  0   0.206   -8.1714  -2.1415  -0.4357
 C8P  H9A   H  HCH2  0   0.205   -8.5374  -1.5309   1.1620
 C8P  H8    H  HCH2  0   0.206  -10.3510  -0.0958   0.1974
 C8P  H8A   H  HCH2  0   0.206   -9.9982  -0.7248  -1.3974
 C8P  H7    H  HCH2  0   0.206  -10.5523  -3.0352  -0.6126
 C8P  H7A   H  HCH2  0   0.205  -10.8829  -2.4140   0.9888
 C8P  H6    H  HCH2  0   0.206  -12.7256  -0.9940   0.0560
 C8P  H6A   H  HCH2  0   0.206  -12.4044  -1.6307  -1.5423
 C8P  H5    H  HCH2  0   0.206  -12.9300  -3.9394  -0.7303
 C8P  H5A   H  HCH2  0   0.206  -13.2385  -3.3070   0.8712
 C8P  H4    H  HCH2  0   0.206  -15.1015  -1.9025  -0.0428
 C8P  H4A   H  HCH2  0   0.206  -14.7975  -2.5428  -1.6428
 C8P  H3    H  HCH2  0   0.205  -15.3033  -4.8520  -0.8156
 C8P  H3A   H  HCH2  0   0.205  -15.6044  -4.2128   0.7848
 C8P  H2    H  HCH2  0   0.210  -17.4768  -2.8220  -0.1231
 C8P  H2A   H  HCH2  0   0.210  -17.1762  -3.4608  -1.7228
 C8P  H1    H  HCH3  0   0.225  -19.0574  -4.6894  -0.6478
 C8P  H1A   H  HCH3  0   0.215  -17.6990  -5.7836  -0.8927
 C8P  H1B   H  HCH3  0   0.215  -18.0228  -5.1286   0.7085

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
 C8P  O25  C25   double    1.223  0.020  1.223
 C8P  C25  C26   single    1.514  0.020  1.514
 C8P  C25  N     single    1.344  0.020  1.344
 C8P  C26  C27   single    1.519  0.020  1.519
 C8P  C27  C28   single    1.522  0.020  1.522
 C8P  C28  C29   single    1.524  0.020  1.524
 C8P  C29  C30   single    1.522  0.020  1.522
 C8P  C30  C31   single    1.523  0.020  1.523
 C8P  C31  C32   single    1.529  0.020  1.529
 C8P  C32  CI    single    1.503  0.020  1.503
 C8P  CI   CJ2   aromatic  1.394  0.020  1.394
 C8P  CI   CJ1   aromatic  1.394  0.020  1.394
 C8P  CJ2  CK2   aromatic  1.389  0.020  1.389
 C8P  CK2  CL    aromatic  1.389  0.020  1.389
 C8P  CL   CK1   aromatic  1.389  0.020  1.389
 C8P  CK1  CJ1   aromatic  1.389  0.020  1.389
 C8P  N    C17   single    1.444  0.020  1.444
 C8P  C17  C18   single    1.522  0.020  1.522
 C8P  C17  C16   single    1.544  0.020  1.544
 C8P  C18  O18   single    1.413  0.020  1.413
 C8P  O18  C19   single    1.389  0.020  1.389
 C8P  C19  C20   single    1.532  0.020  1.532
 C8P  C19  O19   single    1.402  0.020  1.402
 C8P  C20  O20   single    1.406  0.020  1.406
 C8P  C20  C21   single    1.523  0.020  1.523
 C8P  C21  O21   single    1.408  0.020  1.408
 C8P  C21  C22   single    1.527  0.020  1.527
 C8P  C22  O22   single    1.407  0.020  1.407
 C8P  C22  C23   single    1.521  0.020  1.521
 C8P  C23  C24   single    1.513  0.020  1.513
 C8P  C23  O19   single    1.419  0.020  1.419
 C8P  C24  O24   single    1.409  0.020  1.409
 C8P  C16  O16   single    1.409  0.020  1.409
 C8P  C16  C15   single    1.543  0.020  1.543
 C8P  C15  O15   single    1.409  0.020  1.409
 C8P  C15  C14   single    1.527  0.020  1.527
 C8P  C14  C13   single    1.524  0.020  1.524
 C8P  C13  C12   single    1.524  0.020  1.524
 C8P  C12  C11   single    1.523  0.020  1.523
 C8P  C11  C10   single    1.524  0.020  1.524
 C8P  C10  C9    single    1.524  0.020  1.524
 C8P  C9   C8    single    1.523  0.020  1.523
 C8P  C8   C7    single    1.524  0.020  1.524
 C8P  C7   C6    single    1.523  0.020  1.523
 C8P  C6   C5    single    1.524  0.020  1.524
 C8P  C5   C4    single    1.523  0.020  1.523
 C8P  C4   C3    single    1.524  0.020  1.524
 C8P  C3   C2    single    1.523  0.020  1.523
 C8P  C2   C1    single    1.523  0.020  1.523
 C8P  C26  H26   single    0.970  0.020  1.090
 C8P  C26  H26A  single    0.970  0.020  1.090
 C8P  C27  H27   single    0.970  0.020  1.090
 C8P  C27  H27A  single    0.970  0.020  1.090
 C8P  C28  H28   single    0.970  0.020  1.090
 C8P  C28  H28A  single    0.970  0.020  1.090
 C8P  C29  H29   single    0.970  0.020  1.090
 C8P  C29  H29A  single    0.970  0.020  1.090
 C8P  C30  H30   single    0.970  0.020  1.090
 C8P  C30  H30A  single    0.970  0.020  1.090
 C8P  C31  H31   single    0.970  0.020  1.090
 C8P  C31  H31A  single    0.970  0.020  1.090
 C8P  C32  H32   single    0.970  0.020  1.090
 C8P  C32  H32A  single    0.970  0.020  1.090
 C8P  CJ2  HJ2   single    0.930  0.020  1.080
 C8P  CK2  HK2   single    0.930  0.020  1.080
 C8P  CL   HL    single    0.930  0.020  1.080
 C8P  CK1  HK1   single    0.930  0.020  1.080
 C8P  CJ1  HJ1   single    0.930  0.020  1.080
 C8P  N    HN    single    0.860  0.020  1.020
 C8P  C17  H17   single    0.970  0.020  1.090
 C8P  C18  H18   single    0.970  0.020  1.090
 C8P  C18  H18A  single    0.970  0.020  1.090
 C8P  C19  H19   single    0.970  0.020  1.090
 C8P  C20  H20   single    0.970  0.020  1.090
 C8P  O20  HO20  single    0.850  0.020  0.980
 C8P  C21  H21   single    0.970  0.020  1.090
 C8P  O21  HO21  single    0.850  0.020  0.980
 C8P  C22  H22   single    0.970  0.020  1.090
 C8P  O22  HO22  single    0.850  0.020  0.980
 C8P  C23  H23   single    0.970  0.020  1.090
 C8P  C24  H24   single    0.970  0.020  1.090
 C8P  C24  H24A  single    0.970  0.020  1.090
 C8P  O24  HO24  single    0.850  0.020  0.980
 C8P  C16  H16   single    0.970  0.020  1.090
 C8P  O16  HO16  single    0.850  0.020  0.980
 C8P  C15  H15   single    0.970  0.020  1.090
 C8P  O15  HO15  single    0.850  0.020  0.980
 C8P  C14  H14   single    0.970  0.020  1.090
 C8P  C14  H14A  single    0.970  0.020  1.090
 C8P  C13  H13   single    0.970  0.020  1.090
 C8P  C13  H13A  single    0.970  0.020  1.090
 C8P  C12  H12   single    0.970  0.020  1.090
 C8P  C12  H12A  single    0.970  0.020  1.090
 C8P  C11  H11   single    0.970  0.020  1.090
 C8P  C11  H11A  single    0.970  0.020  1.090
 C8P  C10  H10   single    0.970  0.020  1.090
 C8P  C10  H10A  single    0.970  0.020  1.090
 C8P  C9   H9    single    0.970  0.020  1.090
 C8P  C9   H9A   single    0.970  0.020  1.090
 C8P  C8   H8    single    0.970  0.020  1.090
 C8P  C8   H8A   single    0.970  0.020  1.090
 C8P  C7   H7    single    0.970  0.020  1.090
 C8P  C7   H7A   single    0.970  0.020  1.090
 C8P  C6   H6    single    0.970  0.020  1.090
 C8P  C6   H6A   single    0.970  0.020  1.090
 C8P  C5   H5    single    0.970  0.020  1.090
 C8P  C5   H5A   single    0.970  0.020  1.090
 C8P  C4   H4    single    0.970  0.020  1.090
 C8P  C4   H4A   single    0.970  0.020  1.090
 C8P  C3   H3    single    0.970  0.020  1.090
 C8P  C3   H3A   single    0.970  0.020  1.090
 C8P  C2   H2    single    0.970  0.020  1.090
 C8P  C2   H2A   single    0.970  0.020  1.090
 C8P  C1   H1    single    0.970  0.020  1.090
 C8P  C1   H1A   single    0.970  0.020  1.090
 C8P  C1   H1B   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
 C8P  N     C25  C26  114.48  3.000
 C8P  N     C25  O25  122.92  3.000
 C8P  C26   C25  O25  122.60  3.000
 C8P  H26A  C26  H26  105.99  3.000
 C8P  H26A  C26  C27  109.83  3.000
 C8P  H26   C26  C27  110.06  3.000
 C8P  H26A  C26  C25  109.16  3.000
 C8P  H26   C26  C25  107.95  3.000
 C8P  C27   C26  C25  113.56  3.000
 C8P  H27A  C27  H27  106.42  3.000
 C8P  H27A  C27  C28  109.28  3.000
 C8P  H27   C27  C28  109.24  3.000
 C8P  H27A  C27  C26  109.75  3.000
 C8P  H27   C27  C26  109.52  3.000
 C8P  C28   C27  C26  112.46  3.000
 C8P  H28A  C28  H28  106.11  3.000
 C8P  H28A  C28  C29  109.46  3.000
 C8P  H28   C28  C29  109.38  3.000
 C8P  H28A  C28  C27  109.58  3.000
 C8P  H28   C28  C27  109.57  3.000
 C8P  C29   C28  C27  112.54  3.000
 C8P  H29A  C29  H29  106.00  3.000
 C8P  H29A  C29  C30  109.26  3.000
 C8P  H29   C29  C30  109.30  3.000
 C8P  H29A  C29  C28  109.16  3.000
 C8P  H29   C29  C28  109.34  3.000
 C8P  C30   C29  C28  113.50  3.000
 C8P  H30A  C30  H30  106.11  3.000
 C8P  H30A  C30  C31  109.40  3.000
 C8P  H30   C30  C31  109.39  3.000
 C8P  H30A  C30  C29  109.47  3.000
 C8P  H30   C30  C29  109.40  3.000
 C8P  C31   C30  C29  112.85  3.000
 C8P  H31A  C31  H31  106.23  3.000
 C8P  H31A  C31  C32  109.18  3.000
 C8P  H31   C31  C32  109.19  3.000
 C8P  H31A  C31  C30  109.53  3.000
 C8P  H31   C31  C30  109.59  3.000
 C8P  C32   C31  C30  112.90  3.000
 C8P  H32A  C32  H32  106.53  3.000
 C8P  H32A  C32  CI   109.90  3.000
 C8P  H32   C32  CI   109.93  3.000
 C8P  H32A  C32  C31  109.13  3.000
 C8P  H32   C32  C31  109.11  3.000
 C8P  CI    C32  C31  112.07  3.000
 C8P  CJ1   CI   CJ2  118.29  3.000
 C8P  CJ1   CI   C32  120.83  3.000
 C8P  CJ2   CI   C32  120.83  3.000
 C8P  HJ2   CJ2  CK2  119.58  3.000
 C8P  HJ2   CJ2  CI   119.44  3.000
 C8P  CK2   CJ2  CI   120.98  3.000
 C8P  HK2   CK2  CL   120.01  3.000
 C8P  HK2   CK2  CJ2  119.85  3.000
 C8P  CL    CK2  CJ2  120.14  3.000
 C8P  HL    CL   CK1  120.27  3.000
 C8P  HL    CL   CK2  120.27  3.000
 C8P  CK1   CL   CK2  119.46  3.000
 C8P  HK1   CK1  CJ1  119.85  3.000
 C8P  HK1   CK1  CL   120.01  3.000
 C8P  CJ1   CK1  CL   120.14  3.000
 C8P  HJ1   CJ1  CK1  119.59  3.000
 C8P  HJ1   CJ1  CI   119.42  3.000
 C8P  CK1   CJ1  CI   120.99  3.000
 C8P  HN    N    C17  117.36  3.000
 C8P  HN    N    C25  118.27  3.000
 C8P  C17   N    C25  124.31  3.000
 C8P  H17   C17  C16  108.82  3.000
 C8P  H17   C17  C18  106.58  3.000
 C8P  C16   C17  C18  113.54  3.000
 C8P  H17   C17  N    107.59  3.000
 C8P  C16   C17  N    110.83  3.000
 C8P  C18   C17  N    109.22  3.000
 C8P  H18A  C18  H18  107.49  3.000
 C8P  H18A  C18  O18  111.19  3.000
 C8P  H18   C18  O18  110.55  3.000
 C8P  H18A  C18  C17  107.26  3.000
 C8P  H18   C18  C17  111.42  3.000
 C8P  O18   C18  C17  108.89  3.000
 C8P  C19   O18  C18  114.49  3.000
 C8P  H19   C19  O19  104.99  3.000
 C8P  H19   C19  C20  109.80  3.000
 C8P  O19   C19  C20  110.01  3.000
 C8P  H19   C19  O18  110.68  3.000
 C8P  O19   C19  O18  112.40  3.000
 C8P  C20   C19  O18  108.90  3.000
 C8P  H20   C20  C21  108.29  3.000
 C8P  H20   C20  O20  110.86  3.000
 C8P  C21   C20  O20  108.08  3.000
 C8P  H20   C20  C19  106.66  3.000
 C8P  C21   C20  C19  110.32  3.000
 C8P  O20   C20  C19  112.56  3.000
 C8P  HO20  O20  C20  108.89  3.000
 C8P  H21   C21  C22  107.68  3.000
 C8P  H21   C21  O21  110.67  3.000
 C8P  C22   C21  O21  107.76  3.000
 C8P  H21   C21  C20  108.90  3.000
 C8P  C22   C21  C20  109.97  3.000
 C8P  O21   C21  C20  111.78  3.000
 C8P  HO21  O21  C21  108.25  3.000
 C8P  H22   C22  C23  107.61  3.000
 C8P  H22   C22  O22  111.05  3.000
 C8P  C23   C22  O22  109.18  3.000
 C8P  H22   C22  C21  108.24  3.000
 C8P  C23   C22  C21  108.69  3.000
 C8P  O22   C22  C21  111.94  3.000
 C8P  HO22  O22  C22  107.97  3.000
 C8P  H23   C23  O19  110.53  3.000
 C8P  H23   C23  C24  107.27  3.000
 C8P  O19   C23  C24  108.09  3.000
 C8P  H23   C23  C22  106.68  3.000
 C8P  O19   C23  C22  111.28  3.000
 C8P  C24   C23  C22  112.93  3.000
 C8P  H24A  C24  H24  107.04  3.000
 C8P  H24A  C24  O24  111.74  3.000
 C8P  H24   C24  O24  111.64  3.000
 C8P  H24A  C24  C23  110.08  3.000
 C8P  H24   C24  C23  107.86  3.000
 C8P  O24   C24  C23  108.41  3.000
 C8P  HO24  O24  C24  107.94  3.000
 C8P  C23   O19  C19  114.71  3.000
 C8P  H16   C16  C15  108.93  3.000
 C8P  H16   C16  O16  105.40  3.000
 C8P  C15   C16  O16  109.63  3.000
 C8P  H16   C16  C17  108.64  3.000
 C8P  C15   C16  C17  112.90  3.000
 C8P  O16   C16  C17  111.04  3.000
 C8P  HO16  O16  C16  108.74  3.000
 C8P  H15   C15  C14  108.37  3.000
 C8P  H15   C15  O15  104.80  3.000
 C8P  C14   C15  O15  111.65  3.000
 C8P  H15   C15  C16  107.08  3.000
 C8P  C14   C15  C16  111.71  3.000
 C8P  O15   C15  C16  112.80  3.000
 C8P  HO15  O15  C15  108.55  3.000
 C8P  H14A  C14  H14  106.02  3.000
 C8P  H14A  C14  C13  109.79  3.000
 C8P  H14   C14  C13  109.07  3.000
 C8P  H14A  C14  C15  109.37  3.000
 C8P  H14   C14  C15  109.03  3.000
 C8P  C13   C14  C15  113.31  3.000
 C8P  H13A  C13  H13  106.15  3.000
 C8P  H13A  C13  C12  108.94  3.000
 C8P  H13   C13  C12  109.32  3.000
 C8P  H13A  C13  C14  109.27  3.000
 C8P  H13   C13  C14  110.09  3.000
 C8P  C12   C13  C14  112.85  3.000
 C8P  H12A  C12  H12  105.99  3.000
 C8P  H12A  C12  C11  109.50  3.000
 C8P  H12   C12  C11  109.32  3.000
 C8P  H12A  C12  C13  109.62  3.000
 C8P  H12   C12  C13  109.29  3.000
 C8P  C11   C12  C13  112.89  3.000
 C8P  H11A  C11  H11  105.91  3.000
 C8P  H11A  C11  C10  109.08  3.000
 C8P  H11   C11  C10  109.39  3.000
 C8P  H11A  C11  C12  109.12  3.000
 C8P  H11   C11  C12  109.39  3.000
 C8P  C10   C11  C12  113.65  3.000
 C8P  H10A  C10  H10  106.01  3.000
 C8P  H10A  C10  C9   109.52  3.000
 C8P  H10   C10  C9   109.32  3.000
 C8P  H10A  C10  C11  109.58  3.000
 C8P  H10   C10  C11  109.26  3.000
 C8P  C9    C10  C11  112.91  3.000
 C8P  H9A   C9   H9   105.89  3.000
 C8P  H9A   C9   C8   109.13  3.000
 C8P  H9    C9   C8   109.36  3.000
 C8P  H9A   C9   C10  109.09  3.000
 C8P  H9    C9   C10  109.36  3.000
 C8P  C8    C9   C10  113.71  3.000
 C8P  H8A   C8   H8   106.01  3.000
 C8P  H8A   C8   C7   109.47  3.000
 C8P  H8    C8   C7   109.33  3.000
 C8P  H8A   C8   C9   109.55  3.000
 C8P  H8    C8   C9   109.32  3.000
 C8P  C7    C8   C9   112.92  3.000
 C8P  H7A   C7   H7   105.89  3.000
 C8P  H7A   C7   C6   109.20  3.000
 C8P  H7    C7   C6   109.35  3.000
 C8P  H7A   C7   C8   109.11  3.000
 C8P  H7    C7   C8   109.33  3.000
 C8P  C6    C7   C8   113.66  3.000
 C8P  H6A   C6   H6   105.99  3.000
 C8P  H6A   C6   C5   109.41  3.000
 C8P  H6    C6   C5   109.33  3.000
 C8P  H6A   C6   C7   109.50  3.000
 C8P  H6    C6   C7   109.35  3.000
 C8P  C5    C6   C7   113.01  3.000
 C8P  H5A   C5   H5   105.91  3.000
 C8P  H5A   C5   C4   109.27  3.000
 C8P  H5    C5   C4   109.34  3.000
 C8P  H5A   C5   C6   109.18  3.000
 C8P  H5    C5   C6   109.31  3.000
 C8P  C4    C5   C6   113.55  3.000
 C8P  H4A   C4   H4   105.97  3.000
 C8P  H4A   C4   C3   109.34  3.000
 C8P  H4    C4   C3   109.33  3.000
 C8P  H4A   C4   C5   109.43  3.000
 C8P  H4    C4   C5   109.37  3.000
 C8P  C3    C4   C5   113.14  3.000
 C8P  H3A   C3   H3   105.91  3.000
 C8P  H3A   C3   C2   109.29  3.000
 C8P  H3    C3   C2   109.29  3.000
 C8P  H3A   C3   C4   109.29  3.000
 C8P  H3    C3   C4   109.33  3.000
 C8P  C2    C3   C4   113.46  3.000
 C8P  H2A   C2   H2   106.02  3.000
 C8P  H2A   C2   C1   109.54  3.000
 C8P  H2    C2   C1   109.57  3.000
 C8P  H2A   C2   C3   109.31  3.000
 C8P  H2    C2   C3   109.30  3.000
 C8P  C1    C2   C3   112.86  3.000
 C8P  H1B   C1   H1A  107.42  3.000
 C8P  H1B   C1   H1   107.64  3.000
 C8P  H1A   C1   H1   107.62  3.000
 C8P  H1B   C1   C2   111.18  3.000
 C8P  H1A   C1   C2   111.13  3.000
 C8P  H1    C1   C2   111.65  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
 C8P  CONST_01  CL   CK2  CJ2  CI      0.00   0.0  0
 C8P  CONST_02  CL   CK1  CJ1  CI      0.00   0.0  0
 C8P  CONST_03  CK1  CJ1  CI   CJ2     0.00   0.0  0
 C8P  CONST_04  CK1  CL   CK2  CJ2     0.00   0.0  0
 C8P  CONST_05  CJ1  CI   CJ2  CK2     0.00   0.0  0
 C8P  CONST_06  CJ1  CK1  CL   CK2     0.00   0.0  0
 C8P  CONST_07  CK2  CJ2  CI   C32   180.00   0.0  0
 C8P  CONST_08  CK1  CJ1  CI   C32   180.00   0.0  0
 C8P  CONST_09  HK2  CK2  CJ2  CI    180.00   0.0  0
 C8P  CONST_10  HK1  CK1  CJ1  CI    180.00   0.0  0
 C8P  CONST_11  HJ1  CJ1  CI   CJ2   180.00   0.0  0
 C8P  CONST_12  HL   CL   CK2  CJ2   180.00   0.0  0
 C8P  CONST_13  HJ2  CJ2  CK2  CL    180.00   0.0  0
 C8P  CONST_14  C17  N    C25  O25     0.00   0.0  0
 C8P  CONST_15  C17  N    C25  C26   180.00   0.0  0
 C8P  CONST_16  HN   N    C25  O25   180.00   0.0  0
 C8P  Var_01    CJ2  CI   C32  C31    88.49  30.0  2
 C8P  Var_02    CI   C32  C31  C30  -179.95  30.0  3
 C8P  Var_03    H18  C18  O18  C19    80.32  30.0  3
 C8P  Var_04    C27  C26  C25  O25   -14.27  30.0  3
 C8P  Var_05    C28  C27  C26  C25  -179.86  30.0  3
 C8P  Var_06    C29  C28  C27  C26  -178.49  30.0  3
 C8P  Var_07    C30  C29  C28  C27   179.77  30.0  3
 C8P  Var_08    C31  C30  C29  C28  -179.53  30.0  3
 C8P  Var_09    C32  C31  C30  C29   179.81  30.0  3
 C8P  Var_10    C12  C13  C14  C15   173.16  30.0  3
 C8P  Var_11    C11  C12  C13  C14  -179.92  30.0  3
 C8P  Var_12    C10  C11  C12  C13   177.29  30.0  3
 C8P  Var_13    C9   C10  C11  C12  -179.06  30.0  3
 C8P  Var_14    C8   C9   C10  C11   178.28  30.0  3
 C8P  Var_15    C7   C8   C9   C10  -178.92  30.0  3
 C8P  Var_16    C6   C7   C8   C9    178.90  30.0  3
 C8P  Var_17    C5   C6   C7   C8   -179.15  30.0  3
 C8P  Var_18    C4   C5   C6   C7    179.37  30.0  3
 C8P  Var_19    C3   C4   C5   C6   -179.59  30.0  3
 C8P  Var_20    C2   C3   C4   C5    179.85  30.0  3
 C8P  Var_21    C1   C2   C3   C4   -179.99  30.0  3
 C8P  Var_22    H1   C1   C2   C3   -179.13  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
 C8P  chir_01  C17  N    C18  C16  negativ
 C8P  chir_02  C19  O18  O19  C20  negativ
 C8P  chir_03  C20  O20  C19  C21  negativ
 C8P  chir_04  C21  O21  C20  C22  positiv
 C8P  chir_05  C22  O22  C21  C23  positiv
 C8P  chir_06  C23  O19  C22  C24  negativ
 C8P  chir_07  C16  O16  C15  C17  positiv
 C8P  chir_08  C15  O15  C16  C14  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
 C8P  plan-1  C32  0.020
 C8P  plan-1  CI   0.020
 C8P  plan-1  CJ2  0.020
 C8P  plan-1  CK2  0.020
 C8P  plan-1  CL   0.020
 C8P  plan-1  CK1  0.020
 C8P  plan-1  CJ1  0.020
 C8P  plan-1  HJ2  0.020
 C8P  plan-1  HK2  0.020
 C8P  plan-1  HL   0.020
 C8P  plan-1  HK1  0.020
 C8P  plan-1  HJ1  0.020
 C8P  plan-2  O25  0.020
 C8P  plan-2  C25  0.020
 C8P  plan-2  C26  0.020
 C8P  plan-2  N    0.020
 C8P  plan-2  C17  0.020
 C8P  plan-2  HN   0.020

