# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 11:40:42 2020
#   Inital geometry file: a 268 line input string
#   Ligand name: N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexadecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
#
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
 0SH  0SH  N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexadecanamide  ligand  129  50  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0SH
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
 0SH  C18  C  CH3   0  -0.662  -18.4885  -7.4232  -0.3584
 0SH  C17  C  CH2   0  -0.419  -17.7488  -6.1212  -0.6328
 0SH  C16  C  CH2   0  -0.406  -16.2651  -6.1996  -0.2957
 0SH  C15  C  CH2   0  -0.412  -15.5155  -4.9006  -0.5622
 0SH  C14  C  CH2   0  -0.411  -14.0344  -4.9781  -0.2147
 0SH  C13  C  CH2   0  -0.412  -13.2842  -3.6772  -0.4715
 0SH  C12  C  CH2   0  -0.412  -11.8082  -3.7525  -0.1027
 0SH  C11  C  CH2   0  -0.412  -11.0546  -2.4511  -0.3468
 0SH  C10  C  CH2   0  -0.412   -9.5875  -2.5251   0.0563
 0SH  C9   C  CH2   0  -0.412   -8.8262  -1.2251  -0.1712
 0SH  C8   C  CH2   0  -0.412   -7.3750  -1.2988   0.2858
 0SH  C7   C  CH2   0  -0.413   -6.6003  -0.0037   0.0765
 0SH  C6   C  CH2   0  -0.410   -5.1746  -0.0791   0.6091
 0SH  C5   C  CH2   0  -0.449   -4.3910   1.2116   0.4018
 0SH  C4   C  CH1   0   0.012   -3.0197   1.1897   1.0758
 0SH  O4   O  OH1   0  -0.654   -2.2610   0.0759   0.6638
 0SH  C3   C  CH1   0   0.041   -2.2648   2.5219   0.8918
 0SH  O3   O  OH1   0  -0.659   -3.0445   3.5855   1.3860
 0SH  C2   C  CH1   0  -0.189   -0.8666   2.5136   1.5502
 0SH  C1   C  CH2   0  -0.128   -0.2763   3.9052   1.7365
 0SH  O1A  O  O2    0  -0.498   -0.1213   4.4894   0.4591
 0SH  C1A  C  CH1   0   0.258    0.7215   5.5922   0.4009
 0SH  O6A  O  O2    0  -0.501    2.0591   5.2700   0.6668
 0SH  C5M  C  CH1   0  -0.007    2.6473   4.3539  -0.2421
 0SH  C6A  C  CH2   0  -0.157    4.0614   4.0802   0.2235
 0SH  O5A  O  OH1   0  -0.659    4.0053   3.4487   1.4809
 0SH  C4A  C  CH1   0  -0.006    2.5993   4.8726  -1.6740
 0SH  O4A  O  OH1   0  -0.673    3.4546   5.9836  -1.7924
 0SH  C3A  C  CH1   0   0.004    1.1585   5.2346  -2.0301
 0SH  O3A  O  OH1   0  -0.677    1.1633   5.7902  -3.3237
 0SH  C2A  C  CH1   0  -0.017    0.6029   6.2062  -0.9963
 0SH  O2A  O  OH1   0  -0.669   -0.7252   6.5051  -1.3455
 0SH  N2   N  NH1   0  -0.626    0.0620   1.7137   0.7845
 0SH  CAA  C  C     0   0.572    0.7811   0.6937   1.2788
 0SH  OAA  O  O     0  -0.509    0.7111   0.3266   2.4446
 0SH  CAB  C  CH2   0  -0.577    1.7147   0.0252   0.2932
 0SH  CAC  C  CH2   0  -0.429    3.1219  -0.1174   0.8637
 0SH  CAD  C  CH2   0  -0.414    4.0853  -0.8128  -0.0887
 0SH  CAE  C  CH2   0  -0.411    5.4720  -0.9769   0.5202
 0SH  CAF  C  CH2   0  -0.413    6.4588  -1.7165  -0.3737
 0SH  CAG  C  CH2   0  -0.412    7.8160  -1.9121   0.2910
 0SH  CAH  C  CH2   0  -0.413    8.8121  -2.6962  -0.5529
 0SH  CAI  C  CH2   0  -0.412   10.1408  -2.9176   0.1598
 0SH  CAJ  C  CH2   0  -0.412   11.1453  -3.7276  -0.6488
 0SH  CAK  C  CH2   0  -0.412   12.4523  -3.9665   0.0974
 0SH  CAL  C  CH2   0  -0.412   13.4633  -4.7888  -0.6908
 0SH  CAM  C  CH2   0  -0.412   14.7574  -5.0384   0.0743
 0SH  CAN  C  CH2   0  -0.407   15.7711  -5.8656  -0.7050
 0SH  CAO  C  CH2   0  -0.419   17.0613  -6.1210   0.0651
 0SH  CAP  C  CH3   0  -0.663   18.0657  -6.9491  -0.7240
 0SH  H1   H  HCH3  0   0.215  -18.4244  -7.6985   0.6963
 0SH  H2   H  HCH3  0   0.225  -19.5455  -7.3474  -0.6160
 0SH  H3   H  HCH3  0   0.215  -18.0652  -8.2462  -0.9377
 0SH  H4   H  HCH2  0   0.210  -17.8660  -5.8477  -1.6860
 0SH  H5   H  HCH2  0   0.210  -18.2067  -5.3100  -0.0580
 0SH  H6   H  HCH2  0   0.205  -16.1486  -6.4761   0.7584
 0SH  H7   H  HCH2  0   0.206  -15.8047  -7.0105  -0.8713
 0SH  H8   H  HCH2  0   0.206  -15.6271  -4.6264  -1.6173
 0SH  H9   H  HCH2  0   0.206  -15.9800  -4.0897   0.0100
 0SH  H10  H  HCH2  0   0.206  -13.9249  -5.2565   0.8396
 0SH  H11  H  HCH2  0   0.206  -13.5679  -5.7865  -0.7888
 0SH  H12  H  HCH2  0   0.206  -13.3821  -3.4033  -1.5280
 0SH  H13  H  HCH2  0   0.206  -13.7581  -2.8674   0.0945
 0SH  H14  H  HCH2  0   0.206  -11.7141  -4.0311   0.9530
 0SH  H15  H  HCH2  0   0.206  -11.3322  -4.5603  -0.6698
 0SH  H16  H  HCH2  0   0.206  -11.1296  -2.1799  -1.4058
 0SH  H17  H  HCH2  0   0.206  -11.5416  -1.6405   0.2069
 0SH  H18  H  HCH2  0   0.205   -9.5190  -2.8012   1.1147
 0SH  H19  H  HCH2  0   0.207   -9.0984  -3.3345  -0.4970
 0SH  H20  H  HCH2  0   0.206   -8.8637  -0.9613  -1.2340
 0SH  H21  H  HCH2  0   0.206   -9.3316  -0.4109   0.3600
 0SH  H22  H  HCH2  0   0.205   -7.3471  -1.5655   1.3484
 0SH  H23  H  HCH2  0   0.207   -6.8681  -2.1144  -0.2415
 0SH  H24  H  HCH2  0   0.207   -6.5829   0.2440  -0.9905
 0SH  H25  H  HCH2  0   0.206   -7.1287   0.8198   0.5696
 0SH  H26  H  HCH2  0   0.207   -5.2072  -0.3124   1.6796
 0SH  H28  H  HCH2  0   0.215   -4.2662   1.4061  -0.6709
 0SH  H30  H  HCH1  0   0.219   -3.1692   1.0460   2.1551
 0SH  H31  H  HOH1  0   0.440   -2.1101   0.1431  -0.2852
 0SH  H32  H  HCH1  0   0.229   -2.1463   2.7176  -0.1811
 0SH  H33  H  HOH1  0   0.446   -3.2670   3.4040   2.3062
 0SH  H34  H  HCH1  0   0.265   -0.9485   2.0652   2.5439
 0SH  H35  H  HCH2  0   0.219   -0.9125   4.5280   2.3742
 0SH  H36  H  HCH2  0   0.228    0.6899   3.7927   2.2395
 0SH  H37  H  HCH1  0   0.229    0.4521   6.3325   1.1676
 0SH  H38  H  HCH1  0   0.216    2.1039   3.3997  -0.2277
 0SH  H39  H  HCH2  0   0.200    4.5451   3.4437  -0.5288
 0SH  H40  H  HCH2  0   0.210    4.6292   5.0164   0.2688
 0SH  H41  H  HOH1  0   0.455    4.9064   3.2682   1.7626
 0SH  H42  H  HCH1  0   0.233    2.9259   4.0539  -2.3336
 0SH  H43  H  HOH1  0   0.451    3.3163   6.3693  -2.6644
 0SH  H44  H  HCH1  0   0.217    0.5604   4.3123  -2.0070
 0SH  H45  H  HOH1  0   0.454    0.3057   6.2013  -3.4778
 0SH  H46  H  HCH1  0   0.230    1.2235   7.1111  -1.0001
 0SH  H47  H  HOH1  0   0.459   -0.9744   7.3388  -0.9360
 0SH  H48  H  HNH1  0   0.389    0.1883   1.9600  -0.1836
 0SH  H49  H  HCH2  0   0.261    1.3049  -0.9635   0.0626
 0SH  H50  H  HCH2  0   0.236    1.7479   0.5718  -0.6531
 0SH  H51  H  HCH2  0   0.233    3.5099   0.8741   1.1164
 0SH  H52  H  HCH2  0   0.220    3.0733  -0.6802   1.7991
 0SH  H53  H  HCH2  0   0.210    3.6862  -1.7965  -0.3599
 0SH  H54  H  HCH2  0   0.209    4.1579  -0.2457  -1.0231
 0SH  H55  H  HCH2  0   0.207    5.8775   0.0095   0.7723
 0SH  H56  H  HCH2  0   0.206    5.3810  -1.5144   1.4709
 0SH  H57  H  HCH2  0   0.206    6.0421  -2.6937  -0.6425
 0SH  H58  H  HCH2  0   0.207    6.5848  -1.1721  -1.3160
 0SH  H59  H  HCH2  0   0.207    8.2430  -0.9347   0.5424
 0SH  H60  H  HCH2  0   0.205    7.6716  -2.4293   1.2465
 0SH  H61  H  HCH2  0   0.206    8.3775  -3.6662  -0.8198
 0SH  H62  H  HCH2  0   0.206    8.9868  -2.1730  -1.4995
 0SH  H63  H  HCH2  0   0.207   10.5809  -1.9478   0.4184
 0SH  H64  H  HCH2  0   0.205    9.9536  -3.4248   1.1131
 0SH  H65  H  HCH2  0   0.206   10.7007  -4.6918  -0.9201
 0SH  H66  H  HCH2  0   0.206   11.3539  -3.2150  -1.5945
 0SH  H67  H  HCH2  0   0.206   12.8991  -3.0025   0.3659
 0SH  H68  H  HCH2  0   0.206   12.2367  -4.4716   1.0458
 0SH  H69  H  HCH2  0   0.206   13.0140  -5.7493  -0.9673
 0SH  H70  H  HCH2  0   0.206   13.6913  -4.2801  -1.6341
 0SH  H71  H  HCH2  0   0.206   15.2075  -4.0780   0.3500
 0SH  H72  H  HCH2  0   0.206   14.5262  -5.5440   1.0186
 0SH  H73  H  HCH2  0   0.206   15.3203  -6.8248  -0.9842
 0SH  H74  H  HCH2  0   0.205   16.0071  -5.3586  -1.6474
 0SH  H75  H  HCH2  0   0.210   17.5120  -5.1631   0.3433
 0SH  H76  H  HCH2  0   0.210   16.8252  -6.6278   1.0060
 0SH  H77  H  HCH3  0   0.226   18.9833  -7.1165  -0.1590
 0SH  H78  H  HCH3  0   0.216   17.6527  -7.9261  -0.9825
 0SH  H79  H  HCH3  0   0.216   18.3378  -6.4518  -1.6568
 0SH  H27  H  HCH2  0   0.212   -4.6549  -0.9146   0.1329
 0SH  H29  H  HCH2  0   0.224   -4.9705   2.0489   0.7967

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
 0SH  O4A  C4A  single  1.407  0.020  1.407
 0SH  O3A  C3A  single  1.408  0.020  1.408
 0SH  C4A  C3A  single  1.528  0.020  1.528
 0SH  C4A  C5M  single  1.524  0.020  1.524
 0SH  C3A  C2A  single  1.524  0.020  1.524
 0SH  C2A  O2A  single  1.405  0.020  1.405
 0SH  C2A  C1A  single  1.531  0.020  1.531
 0SH  C6A  C5M  single  1.514  0.020  1.514
 0SH  C6A  O5A  single  1.408  0.020  1.408
 0SH  C5M  O6A  single  1.418  0.020  1.418
 0SH  O6A  C1A  single  1.401  0.020  1.401
 0SH  C1A  O1A  single  1.389  0.020  1.389
 0SH  O1A  C1   single  1.413  0.020  1.413
 0SH  O3   C3   single  1.408  0.020  1.408
 0SH  C1   C2   single  1.523  0.020  1.523
 0SH  C3   C2   single  1.545  0.020  1.545
 0SH  C3   C4   single  1.542  0.020  1.542
 0SH  C2   N2   single  1.445  0.020  1.445
 0SH  C4   O4   single  1.409  0.020  1.409
 0SH  C4   C5   single  1.528  0.020  1.528
 0SH  N2   CAA  single  1.342  0.020  1.342
 0SH  OAA  CAA  double  1.224  0.020  1.224
 0SH  CAA  CAB  single  1.513  0.020  1.513
 0SH  C5   C6   single  1.524  0.020  1.524
 0SH  CAB  CAC  single  1.525  0.020  1.525
 0SH  C6   C7   single  1.524  0.020  1.524
 0SH  C7   C8   single  1.524  0.020  1.524
 0SH  CAC  CAD  single  1.523  0.020  1.523
 0SH  C8   C9   single  1.523  0.020  1.523
 0SH  C18  C17  single  1.522  0.020  1.522
 0SH  CAD  CAE  single  1.523  0.020  1.523
 0SH  C16  C17  single  1.524  0.020  1.524
 0SH  C16  C15  single  1.523  0.020  1.523
 0SH  C9   C10  single  1.524  0.020  1.524
 0SH  CAE  CAF  single  1.523  0.020  1.523
 0SH  C15  C14  single  1.523  0.020  1.523
 0SH  C10  C11  single  1.523  0.020  1.523
 0SH  C13  C14  single  1.523  0.020  1.523
 0SH  C13  C12  single  1.523  0.020  1.523
 0SH  C11  C12  single  1.524  0.020  1.524
 0SH  CAF  CAG  single  1.524  0.020  1.524
 0SH  CAG  CAH  single  1.523  0.020  1.523
 0SH  CAH  CAI  single  1.524  0.020  1.524
 0SH  CAI  CAJ  single  1.523  0.020  1.523
 0SH  CAJ  CAK  single  1.524  0.020  1.524
 0SH  CAL  CAK  single  1.523  0.020  1.523
 0SH  CAL  CAM  single  1.524  0.020  1.524
 0SH  CAN  CAM  single  1.523  0.020  1.523
 0SH  CAN  CAO  single  1.524  0.020  1.524
 0SH  CAP  CAO  single  1.522  0.020  1.522
 0SH  C18  H1   single  0.970  0.020  1.090
 0SH  C18  H2   single  0.970  0.020  1.090
 0SH  C18  H3   single  0.970  0.020  1.090
 0SH  C17  H4   single  0.970  0.020  1.090
 0SH  C17  H5   single  0.970  0.020  1.090
 0SH  C16  H6   single  0.970  0.020  1.090
 0SH  C16  H7   single  0.970  0.020  1.090
 0SH  C15  H8   single  0.970  0.020  1.090
 0SH  C15  H9   single  0.970  0.020  1.090
 0SH  C14  H10  single  0.970  0.020  1.090
 0SH  C14  H11  single  0.970  0.020  1.090
 0SH  C13  H12  single  0.970  0.020  1.090
 0SH  C13  H13  single  0.970  0.020  1.090
 0SH  C12  H14  single  0.970  0.020  1.090
 0SH  C12  H15  single  0.970  0.020  1.090
 0SH  C11  H16  single  0.970  0.020  1.090
 0SH  C11  H17  single  0.970  0.020  1.090
 0SH  C10  H18  single  0.970  0.020  1.090
 0SH  C10  H19  single  0.970  0.020  1.090
 0SH  C9   H20  single  0.970  0.020  1.090
 0SH  C9   H21  single  0.970  0.020  1.090
 0SH  C8   H22  single  0.970  0.020  1.090
 0SH  C8   H23  single  0.970  0.020  1.090
 0SH  C7   H24  single  0.970  0.020  1.090
 0SH  C7   H25  single  0.970  0.020  1.090
 0SH  C6   H26  single  0.970  0.020  1.090
 0SH  C5   H28  single  0.970  0.020  1.090
 0SH  C4   H30  single  0.970  0.020  1.090
 0SH  O4   H31  single  0.850  0.020  0.980
 0SH  C3   H32  single  0.970  0.020  1.090
 0SH  O3   H33  single  0.850  0.020  0.980
 0SH  C2   H34  single  0.970  0.020  1.090
 0SH  C1   H35  single  0.970  0.020  1.090
 0SH  C1   H36  single  0.970  0.020  1.090
 0SH  C1A  H37  single  0.970  0.020  1.090
 0SH  C5M  H38  single  0.970  0.020  1.090
 0SH  C6A  H39  single  0.970  0.020  1.090
 0SH  C6A  H40  single  0.970  0.020  1.090
 0SH  O5A  H41  single  0.850  0.020  0.980
 0SH  C4A  H42  single  0.970  0.020  1.090
 0SH  O4A  H43  single  0.850  0.020  0.980
 0SH  C3A  H44  single  0.970  0.020  1.090
 0SH  O3A  H45  single  0.850  0.020  0.980
 0SH  C2A  H46  single  0.970  0.020  1.090
 0SH  O2A  H47  single  0.850  0.020  0.980
 0SH  N2   H48  single  0.860  0.020  1.020
 0SH  CAB  H49  single  0.970  0.020  1.090
 0SH  CAB  H50  single  0.970  0.020  1.090
 0SH  CAC  H51  single  0.970  0.020  1.090
 0SH  CAC  H52  single  0.970  0.020  1.090
 0SH  CAD  H53  single  0.970  0.020  1.090
 0SH  CAD  H54  single  0.970  0.020  1.090
 0SH  CAE  H55  single  0.970  0.020  1.090
 0SH  CAE  H56  single  0.970  0.020  1.090
 0SH  CAF  H57  single  0.970  0.020  1.090
 0SH  CAF  H58  single  0.970  0.020  1.090
 0SH  CAG  H59  single  0.970  0.020  1.090
 0SH  CAG  H60  single  0.970  0.020  1.090
 0SH  CAH  H61  single  0.970  0.020  1.090
 0SH  CAH  H62  single  0.970  0.020  1.090
 0SH  CAI  H63  single  0.970  0.020  1.090
 0SH  CAI  H64  single  0.970  0.020  1.090
 0SH  CAJ  H65  single  0.970  0.020  1.090
 0SH  CAJ  H66  single  0.970  0.020  1.090
 0SH  CAK  H67  single  0.970  0.020  1.090
 0SH  CAK  H68  single  0.970  0.020  1.090
 0SH  CAL  H69  single  0.970  0.020  1.090
 0SH  CAL  H70  single  0.970  0.020  1.090
 0SH  CAM  H71  single  0.970  0.020  1.090
 0SH  CAM  H72  single  0.970  0.020  1.090
 0SH  CAN  H73  single  0.970  0.020  1.090
 0SH  CAN  H74  single  0.970  0.020  1.090
 0SH  CAO  H75  single  0.970  0.020  1.090
 0SH  CAO  H76  single  0.970  0.020  1.090
 0SH  CAP  H77  single  0.970  0.020  1.090
 0SH  CAP  H78  single  0.970  0.020  1.090
 0SH  CAP  H79  single  0.970  0.020  1.090
 0SH  C6   H27  single  0.970  0.020  1.090
 0SH  C5   H29  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
 0SH  H3   C18  H2   107.63  3.000
 0SH  H3   C18  H1   107.44  3.000
 0SH  H2   C18  H1   107.61  3.000
 0SH  H3   C18  C17  111.14  3.000
 0SH  H2   C18  C17  111.65  3.000
 0SH  H1   C18  C17  111.18  3.000
 0SH  H5   C17  H4   105.98  3.000
 0SH  H5   C17  C16  109.23  3.000
 0SH  H4   C17  C16  109.27  3.000
 0SH  H5   C17  C18  109.63  3.000
 0SH  H4   C17  C18  109.58  3.000
 0SH  C16  C17  C18  112.91  3.000
 0SH  H7   C16  H6   105.89  3.000
 0SH  H7   C16  C15  109.41  3.000
 0SH  H6   C16  C15  109.34  3.000
 0SH  H7   C16  C17  109.33  3.000
 0SH  H6   C16  C17  109.22  3.000
 0SH  C15  C16  C17  113.37  3.000
 0SH  H9   C15  H8   105.93  3.000
 0SH  H9   C15  C14  109.31  3.000
 0SH  H8   C15  C14  109.36  3.000
 0SH  H9   C15  C16  109.33  3.000
 0SH  H8   C15  C16  109.37  3.000
 0SH  C14  C15  C16  113.28  3.000
 0SH  H11  C14  H10  105.91  3.000
 0SH  H11  C14  C13  109.39  3.000
 0SH  H10  C14  C13  109.27  3.000
 0SH  H11  C14  C15  109.38  3.000
 0SH  H10  C14  C15  109.24  3.000
 0SH  C13  C14  C15  113.38  3.000
 0SH  H13  C13  H12  105.94  3.000
 0SH  H13  C13  C12  109.30  3.000
 0SH  H12  C13  C12  109.42  3.000
 0SH  H13  C13  C14  109.33  3.000
 0SH  H12  C13  C14  109.39  3.000
 0SH  C12  C13  C14  113.21  3.000
 0SH  H15  C12  H14  105.90  3.000
 0SH  H15  C12  C11  109.39  3.000
 0SH  H14  C12  C11  109.21  3.000
 0SH  H15  C12  C13  109.39  3.000
 0SH  H14  C12  C13  109.21  3.000
 0SH  C11  C12  C13  113.47  3.000
 0SH  H17  C11  H16  105.96  3.000
 0SH  H17  C11  C10  109.28  3.000
 0SH  H16  C11  C10  109.50  3.000
 0SH  H17  C11  C12  109.33  3.000
 0SH  H16  C11  C12  109.41  3.000
 0SH  C10  C11  C12  113.11  3.000
 0SH  H19  C10  H18  105.88  3.000
 0SH  H19  C10  C9   109.38  3.000
 0SH  H18  C10  C9   109.14  3.000
 0SH  H19  C10  C11  109.40  3.000
 0SH  H18  C10  C11  109.15  3.000
 0SH  C9   C10  C11  113.59  3.000
 0SH  H21  C9   H20  106.00  3.000
 0SH  H21  C9   C8   109.26  3.000
 0SH  H20  C9   C8   109.59  3.000
 0SH  H21  C9   C10  109.34  3.000
 0SH  H20  C9   C10  109.46  3.000
 0SH  C8   C9   C10  112.95  3.000
 0SH  H23  C8   H22  105.89  3.000
 0SH  H23  C8   C7   109.36  3.000
 0SH  H22  C8   C7   109.09  3.000
 0SH  H23  C8   C9   109.41  3.000
 0SH  H22  C8   C9   109.08  3.000
 0SH  C7   C8   C9   113.71  3.000
 0SH  H25  C7   H24  106.02  3.000
 0SH  H25  C7   C6   109.33  3.000
 0SH  H24  C7   C6   109.68  3.000
 0SH  H25  C7   C8   109.38  3.000
 0SH  H24  C7   C8   109.52  3.000
 0SH  C6   C7   C8   112.69  3.000
 0SH  H27  C6   H26  106.07  3.000
 0SH  H27  C6   C5   110.10  3.000
 0SH  H26  C6   C5   109.18  3.000
 0SH  H27  C6   C7   109.29  3.000
 0SH  H26  C6   C7   108.90  3.000
 0SH  C5   C6   C7   113.06  3.000
 0SH  H29  C5   H28  106.13  3.000
 0SH  H29  C5   C4   109.12  3.000
 0SH  H28  C5   C4   109.37  3.000
 0SH  H29  C5   C6   109.11  3.000
 0SH  H28  C5   C6   109.97  3.000
 0SH  C4   C5   C6   112.91  3.000
 0SH  H30  C4   C3   107.26  3.000
 0SH  H30  C4   O4   104.90  3.000
 0SH  C3   C4   O4   112.60  3.000
 0SH  H30  C4   C5   108.23  3.000
 0SH  O4   C4   C5   111.44  3.000
 0SH  C3   C4   C5   111.98  3.000
 0SH  H31  O4   C4   108.50  3.000
 0SH  H32  C3   C2   108.66  3.000
 0SH  H32  C3   O3   105.56  3.000
 0SH  C2   C3   O3   110.82  3.000
 0SH  H32  C3   C4   108.88  3.000
 0SH  C2   C3   C4   112.79  3.000
 0SH  O3   C3   C4   109.85  3.000
 0SH  H33  O3   C3   108.69  3.000
 0SH  H34  C2   N2   107.62  3.000
 0SH  H34  C2   C1   107.02  3.000
 0SH  N2   C2   C1   108.76  3.000
 0SH  H34  C2   C3   108.76  3.000
 0SH  N2   C2   C3   111.01  3.000
 0SH  C1   C2   C3   113.44  3.000
 0SH  H36  C1   H35  107.67  3.000
 0SH  H36  C1   O1A  111.15  3.000
 0SH  H35  C1   O1A  110.79  3.000
 0SH  H36  C1   C2   107.71  3.000
 0SH  H35  C1   C2   111.45  3.000
 0SH  O1A  C1   C2   108.04  3.000
 0SH  C1A  O1A  C1   115.63  3.000
 0SH  H37  C1A  C2A  110.33  3.000
 0SH  H37  C1A  O6A  104.85  3.000
 0SH  C2A  C1A  O6A  109.84  3.000
 0SH  H37  C1A  O1A  110.90  3.000
 0SH  O6A  C1A  O1A  112.87  3.000
 0SH  C2A  C1A  O1A  108.04  3.000
 0SH  C5M  O6A  C1A  115.01  3.000
 0SH  H38  C5M  C4A  107.01  3.000
 0SH  H38  C5M  C6A  107.53  3.000
 0SH  C4A  C5M  C6A  112.34  3.000
 0SH  H38  C5M  O6A  110.34  3.000
 0SH  C6A  C5M  O6A  107.89  3.000
 0SH  C4A  C5M  O6A  111.67  3.000
 0SH  H40  C6A  H39  107.18  3.000
 0SH  H40  C6A  O5A  111.52  3.000
 0SH  H39  C6A  O5A  111.68  3.000
 0SH  H40  C6A  C5M  110.02  3.000
 0SH  H39  C6A  C5M  107.80  3.000
 0SH  O5A  C6A  C5M  108.58  3.000
 0SH  H41  O5A  C6A  107.98  3.000
 0SH  H42  C4A  C3A  108.44  3.000
 0SH  H42  C4A  O4A  110.88  3.000
 0SH  C3A  C4A  O4A  111.50  3.000
 0SH  H42  C4A  C5M  107.49  3.000
 0SH  C3A  C4A  C5M  109.24  3.000
 0SH  O4A  C4A  C5M  109.19  3.000
 0SH  H43  O4A  C4A  107.76  3.000
 0SH  H44  C3A  C2A  108.80  3.000
 0SH  H44  C3A  O3A  110.62  3.000
 0SH  C2A  C3A  O3A  111.91  3.000
 0SH  H44  C3A  C4A  108.02  3.000
 0SH  C2A  C3A  C4A  109.69  3.000
 0SH  O3A  C3A  C4A  107.73  3.000
 0SH  H45  O3A  C3A  108.20  3.000
 0SH  H46  C2A  O2A  110.99  3.000
 0SH  H46  C2A  C3A  108.50  3.000
 0SH  O2A  C2A  C3A  108.16  3.000
 0SH  H46  C2A  C1A  106.86  3.000
 0SH  O2A  C2A  C1A  112.66  3.000
 0SH  C3A  C2A  C1A  109.59  3.000
 0SH  H47  O2A  C2A  108.87  3.000
 0SH  H48  N2   CAA  118.21  3.000
 0SH  H48  N2   C2   117.05  3.000
 0SH  CAA  N2   C2   124.72  3.000
 0SH  CAB  CAA  OAA  121.54  3.000
 0SH  CAB  CAA  N2   115.23  3.000
 0SH  OAA  CAA  N2   123.22  3.000
 0SH  H50  CAB  H49  106.30  3.000
 0SH  H50  CAB  CAC  110.03  3.000
 0SH  H49  CAB  CAC  109.85  3.000
 0SH  H50  CAB  CAA  111.20  3.000
 0SH  H49  CAB  CAA  107.77  3.000
 0SH  CAC  CAB  CAA  111.52  3.000
 0SH  H52  CAC  H51  106.54  3.000
 0SH  H52  CAC  CAD  109.17  3.000
 0SH  H51  CAC  CAD  109.50  3.000
 0SH  H52  CAC  CAB  109.11  3.000
 0SH  H51  CAC  CAB  109.19  3.000
 0SH  CAD  CAC  CAB  113.11  3.000
 0SH  H54  CAD  H53  106.13  3.000
 0SH  H54  CAD  CAE  109.66  3.000
 0SH  H53  CAD  CAE  109.50  3.000
 0SH  H54  CAD  CAC  109.82  3.000
 0SH  H53  CAD  CAC  109.53  3.000
 0SH  CAE  CAD  CAC  112.03  3.000
 0SH  H56  CAE  H55  105.82  3.000
 0SH  H56  CAE  CAF  108.95  3.000
 0SH  H55  CAE  CAF  109.41  3.000
 0SH  H56  CAE  CAD  108.91  3.000
 0SH  H55  CAE  CAD  109.38  3.000
 0SH  CAF  CAE  CAD  114.05  3.000
 0SH  H58  CAF  H57  106.01  3.000
 0SH  H58  CAF  CAG  109.67  3.000
 0SH  H57  CAF  CAG  109.34  3.000
 0SH  H58  CAF  CAE  109.76  3.000
 0SH  H57  CAF  CAE  109.31  3.000
 0SH  CAG  CAF  CAE  112.55  3.000
 0SH  H60  CAG  H59  105.79  3.000
 0SH  H60  CAG  CAH  109.04  3.000
 0SH  H59  CAG  CAH  109.36  3.000
 0SH  H60  CAG  CAF  108.88  3.000
 0SH  H59  CAG  CAF  109.43  3.000
 0SH  CAH  CAG  CAF  114.01  3.000
 0SH  H62  CAH  H61  105.99  3.000
 0SH  H62  CAH  CAI  109.53  3.000
 0SH  H61  CAH  CAI  109.34  3.000
 0SH  H62  CAH  CAG  109.71  3.000
 0SH  H61  CAH  CAG  109.35  3.000
 0SH  CAI  CAH  CAG  112.70  3.000
 0SH  H64  CAI  H63  105.83  3.000
 0SH  H64  CAI  CAJ  109.17  3.000
 0SH  H63  CAI  CAJ  109.33  3.000
 0SH  H64  CAI  CAH  108.97  3.000
 0SH  H63  CAI  CAH  109.39  3.000
 0SH  CAJ  CAI  CAH  113.84  3.000
 0SH  H66  CAJ  H65  105.98  3.000
 0SH  H66  CAJ  CAK  109.43  3.000
 0SH  H65  CAJ  CAK  109.34  3.000
 0SH  H66  CAJ  CAI  109.57  3.000
 0SH  H65  CAJ  CAI  109.38  3.000
 0SH  CAK  CAJ  CAI  112.90  3.000
 0SH  H68  CAK  H67  105.88  3.000
 0SH  H68  CAK  CAL  109.25  3.000
 0SH  H67  CAK  CAL  109.33  3.000
 0SH  H68  CAK  CAJ  109.10  3.000
 0SH  H67  CAK  CAJ  109.37  3.000
 0SH  CAL  CAK  CAJ  113.62  3.000
 0SH  H70  CAL  H69  105.96  3.000
 0SH  H70  CAL  CAM  109.37  3.000
 0SH  H69  CAL  CAM  109.34  3.000
 0SH  H70  CAL  CAK  109.45  3.000
 0SH  H69  CAL  CAK  109.37  3.000
 0SH  CAM  CAL  CAK  113.10  3.000
 0SH  H72  CAM  H71  105.92  3.000
 0SH  H72  CAM  CAN  109.31  3.000
 0SH  H71  CAM  CAN  109.35  3.000
 0SH  H72  CAM  CAL  109.21  3.000
 0SH  H71  CAM  CAL  109.36  3.000
 0SH  CAN  CAM  CAL  113.41  3.000
 0SH  H74  CAN  H73  105.93  3.000
 0SH  H74  CAN  CAO  109.25  3.000
 0SH  H73  CAN  CAO  109.29  3.000
 0SH  H74  CAN  CAM  109.40  3.000
 0SH  H73  CAN  CAM  109.39  3.000
 0SH  CAO  CAN  CAM  113.33  3.000
 0SH  H76  CAO  H75  105.99  3.000
 0SH  H76  CAO  CAP  109.64  3.000
 0SH  H75  CAO  CAP  109.65  3.000
 0SH  H76  CAO  CAN  109.23  3.000
 0SH  H75  CAO  CAN  109.29  3.000
 0SH  CAP  CAO  CAN  112.82  3.000
 0SH  H79  CAP  H78  107.43  3.000
 0SH  H79  CAP  H77  107.63  3.000
 0SH  H78  CAP  H77  107.68  3.000
 0SH  H79  CAP  CAO  111.07  3.000
 0SH  H78  CAP  CAO  111.10  3.000
 0SH  H77  CAP  CAO  111.73  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
 0SH  CONST_01  OAA  CAA  N2   C2      0.00   0.0  0
 0SH  CONST_02  CAB  CAA  N2   C2    180.00   0.0  0
 0SH  CONST_03  H48  N2   CAA  OAA   180.00   0.0  0
 0SH  Var_01    H35  C1   O1A  C1A    74.29  30.0  3
 0SH  Var_02    C15  C16  C17  C18  -179.82  30.0  1
 0SH  Var_03    C14  C15  C16  C17   179.57  30.0  3
 0SH  Var_04    C13  C14  C15  C16  -179.61  30.0  3
 0SH  Var_05    C12  C13  C14  C15   179.12  30.0  1
 0SH  Var_06    C11  C12  C13  C14  -179.54  30.0  3
 0SH  Var_07    C10  C11  C12  C13   178.60  30.0  1
 0SH  Var_08    C9   C10  C11  C12  -179.47  30.0  1
 0SH  Var_09    C8   C9   C10  C11   177.81  30.0  1
 0SH  Var_10    C7   C8   C9   C10  -179.53  30.0  1
 0SH  Var_11    C6   C7   C8   C9    176.93  30.0  2
 0SH  Var_12    C5   C6   C7   C8    179.90  30.0  1
 0SH  Var_13    C4   C5   C6   C7    173.45  30.0  2
 0SH  Var_14    CAC  CAB  CAA  N2    130.52  30.0  3
 0SH  Var_15    CAD  CAC  CAB  CAA   178.80  30.0  3
 0SH  Var_16    CAE  CAD  CAC  CAB  -178.41  30.0  3
 0SH  Var_17    CAF  CAE  CAD  CAC   177.74  30.0  3
 0SH  Var_18    CAG  CAF  CAE  CAD  -177.62  30.0  3
 0SH  Var_19    CAH  CAG  CAF  CAE   177.74  30.0  3
 0SH  Var_20    CAI  CAH  CAG  CAF  -177.93  30.0  3
 0SH  Var_21    CAJ  CAI  CAH  CAG   178.65  30.0  3
 0SH  Var_22    CAK  CAJ  CAI  CAH  -178.53  30.0  3
 0SH  Var_23    CAL  CAK  CAJ  CAI   179.36  30.0  3
 0SH  Var_24    CAM  CAL  CAK  CAJ  -179.13  30.0  1
 0SH  Var_25    CAN  CAM  CAL  CAK   179.73  30.0  3
 0SH  Var_26    CAO  CAN  CAM  CAL  -179.67  30.0  1
 0SH  Var_27    CAP  CAO  CAN  CAM   179.97  30.0  3
 0SH  Var_28    H1   C18  C17  C16    60.39  30.0  3
 0SH  Var_29    H77  CAP  CAO  CAN   179.70  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
 0SH  chir_01  C4   C3   O4   C5   positiv
 0SH  chir_02  C3   O3   C4   C2   positiv
 0SH  chir_03  C2   N2   C3   C1   positiv
 0SH  chir_04  C1A  O6A  O1A  C2A  positiv
 0SH  chir_05  C5M  O6A  C6A  C4A  positiv
 0SH  chir_06  C4A  O4A  C5M  C3A  negativ
 0SH  chir_07  C3A  O3A  C2A  C4A  positiv
 0SH  chir_08  C2A  O2A  C3A  C1A  positiv

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
 0SH  plan-1  C2   0.020
 0SH  plan-1  N2   0.020
 0SH  plan-1  CAA  0.020
 0SH  plan-1  OAA  0.020
 0SH  plan-1  CAB  0.020
 0SH  plan-1  H48  0.020

