# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  7 04:42:00 2022
#   Inital geometry file: a 268 line input string
#   Ligand name: (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[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
 V8P  V8P  "(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide"
  ligand  129  50  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V8P
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
 V8P  C21  C  CH2   0  -0.437   8.7953  30.9790  78.2595
 V8P  C16  C  CH2   0  -0.436  11.9091  36.4549  76.0216
 V8P  C20  C  CH2   0  -0.420   7.3942  31.5757  78.1347
 V8P  C15  C  CH2   0  -0.439  11.9620  35.6015  77.2868
 V8P  C17  C  CH2   0  -0.435  13.3194  34.9369  77.5571
 V8P  C14  C  CH2   0  -0.431   7.2698  32.7411  77.1547
 V8P  C19  C  CH3   0  -0.670  12.5947  32.5182  77.8935
 V8P  C13  C  CH2   0  -0.438   8.1782  33.9202  77.4861
 V8P  C9   C  CH2   0  -0.422   8.2918  36.0097  72.8434
 V8P  C11  C  CH2   0  -0.426   8.1957  34.9642  75.1506
 V8P  C8   C  CH2   0  -0.423   8.3836  37.2832  72.0125
 V8P  C7   C  CH2   0  -0.409   8.6577  36.9957  70.5419
 V8P  C5   C  CH2   0  -0.427   9.0406  37.9039  68.2121
 V8P  C6   C  CH2   0  -0.424   8.8090  38.2423  69.6797
 V8P  C4   C  CH2   0  -0.452   9.1734  39.1334  67.3204
 V8P  C1   C  CH2   0  -0.140   9.8470  39.7111  63.5124
 V8P  C3   C  CH1   0   0.074   9.5142  38.7862  65.8727
 V8P  C2   C  CH1   0  -0.169   9.5724  40.0300  64.9744
 V8P  OAA  O  O     0  -0.489   9.1361  42.6683  65.9288
 V8P  CAB  C  CH2   0  -0.588  11.4729  43.0932  66.1787
 V8P  CAC  C  CH1   0   0.068  11.4725  43.5111  67.6473
 V8P  O4   O  OH1   0  -0.672  12.4787  44.4964  67.7807
 V8P  CAD  C  CH2   0  -0.464  11.7146  42.3154  68.5641
 V8P  CAE  C  CH2   0  -0.439  11.6685  42.6563  70.0482
 V8P  CAF  C  CH2   0  -0.435  11.8231  41.4410  70.9577
 V8P  CAG  C  CH2   0  -0.425  13.1612  40.7219  70.7998
 V8P  CAH  C  CH2   0  -0.419  13.4918  39.7818  71.9540
 V8P  CAI  C  CH2   0  -0.422  12.5475  38.5938  72.1000
 V8P  CAJ  C  CH2   0  -0.408  12.8786  37.7329  73.3124
 V8P  CAK  C  CH2   0  -0.435  11.9381  36.5445  73.4736
 V8P  CAL  C  CH2   0  -0.428  12.1836  35.7036  74.7228
 V8P  N2   N  NH1   0  -0.632  10.5574  40.9735  65.4559
 V8P  O1A  O  O2    0  -0.502  11.0953  39.0543  63.4199
 V8P  C1A  C  CH1   0   0.258  11.6239  38.9776  62.1370
 V8P  C2A  C  CH1   0  -0.026  12.7492  37.9383  62.1313
 V8P  O2A  O  OH1   0  -0.667  12.3413  36.7094  62.6801
 V8P  C3A  C  CH1   0   0.026  13.9364  38.4460  62.9430
 V8P  O3A  O  OH1   0  -0.667  15.0188  37.5524  62.8975
 V8P  C4A  C  CH1   0  -0.006  14.3868  39.8063  62.4236
 V8P  O4A  O  OH1   0  -0.672  14.9276  39.6469  61.1335
 V8P  C5M  C  CH1   0  -0.011  13.1821  40.7515  62.4320
 V8P  C6A  C  CH2   0  -0.197  13.4654  42.1111  61.8144
 V8P  O6A  O  OH1   0  -0.667  14.5553  42.6806  62.4997
 V8P  O5A  O  O2    0  -0.502  12.1010  40.2138  61.6862
 V8P  O3   O  OH1   0  -0.674   8.5423  37.9374  65.2962
 V8P  C10  C  CH2   0  -0.417   8.0844  36.2467  74.3341
 V8P  C12  C  CH2   0  -0.421   7.9277  35.1637  76.6369
 V8P  C18  C  CH2   0  -0.433  13.4378  33.4900  77.0782
 V8P  C22  C  CH3   0  -0.667   9.3704  30.4752  76.9430
 V8P  H1   H  HCH2  0   0.218   9.4777  31.7140  78.6959
 V8P  H2   H  HCH2  0   0.221   8.7565  30.1525  78.9743
 V8P  H3   H  HCH2  0   0.213  12.6183  37.2812  76.1281
 V8P  H4   H  HCH2  0   0.217  10.9165  36.9153  75.9555
 V8P  H5   H  HCH2  0   0.213   6.7002  30.7851  77.8316
 V8P  H6   H  HCH2  0   0.213   7.0633  31.9073  79.1241
 V8P  H7   H  HCH2  0   0.221  11.6966  36.2416  78.1321
 V8P  H8   H  HCH2  0   0.223  11.1740  34.8430  77.2378
 V8P  H9   H  HCH2  0   0.220  14.1104  35.5387  77.0978
 V8P  H10  H  HCH2  0   0.217  13.5266  34.9531  78.6316
 V8P  H11  H  HCH2  0   0.217   7.4682  32.3887  76.1385
 V8P  H12  H  HCH2  0   0.215   6.2297  33.0839  77.1514
 V8P  H13  H  HCH3  0   0.224  12.7032  31.4953  77.5303
 V8P  H14  H  HCH3  0   0.214  12.8914  32.5302  78.9443
 V8P  H15  H  HCH3  0   0.226  11.5319  32.7639  77.8517
 V8P  H16  H  HCH2  0   0.222   9.2266  33.6228  77.3742
 V8P  H17  H  HCH2  0   0.213   8.0512  34.1793  78.5426
 V8P  H18  H  HCH2  0   0.214   7.4808  35.3828  72.4574
 V8P  H19  H  HCH2  0   0.208   9.2106  35.4289  72.7026
 V8P  H20  H  HCH2  0   0.214   7.5048  34.2198  74.7425
 V8P  H21  H  HCH2  0   0.211   9.2015  34.5474  75.0198
 V8P  H22  H  HCH2  0   0.212   9.1792  37.9216  72.4134
 V8P  H23  H  HCH2  0   0.209   7.4571  37.8597  72.1083
 V8P  H24  H  HCH2  0   0.207   7.8484  36.3772  70.1386
 V8P  H25  H  HCH2  0   0.205   9.5676  36.3902  70.4598
 V8P  H26  H  HCH2  0   0.211   8.2123  37.2782  67.8658
 V8P  H27  H  HCH2  0   0.211   9.9459  37.2919  68.1254
 V8P  H28  H  HCH2  0   0.220   9.6417  38.8476  70.0555
 V8P  H29  H  HCH2  0   0.207   7.9134  38.8660  69.7731
 V8P  H30  H  HCH2  0   0.236   9.9613  39.7732  67.7249
 V8P  H31  H  HCH2  0   0.213   8.2478  39.7188  67.3510
 V8P  H32  H  HCH2  0   0.226   9.8509  40.6522  62.9521
 V8P  H33  H  HCH2  0   0.227   9.0520  39.0835  63.0973
 V8P  H34  H  HCH1  0   0.205  10.5004  38.2992  65.8658
 V8P  H35  H  HCH1  0   0.264   8.6004  40.5274  65.0158
 V8P  H36  H  HCH2  0   0.250  12.4153  42.5943  65.9365
 V8P  H37  H  HCH2  0   0.274  11.4109  43.9874  65.5526
 V8P  H38  H  HCH1  0   0.202  10.4886  43.9404  67.8837
 V8P  H39  H  HOH1  0   0.450  12.4127  44.8835  68.6587
 V8P  H40  H  HCH2  0   0.234  10.9531  41.5551  68.3633
 V8P  H41  H  HCH2  0   0.224  12.6765  41.8646  68.3003
 V8P  H42  H  HCH2  0   0.210  12.4549  43.3770  70.2977
 V8P  H43  H  HCH2  0   0.223  10.7160  43.1479  70.2713
 V8P  H44  H  HCH2  0   0.217  11.7183  41.7704  71.9968
 V8P  H45  H  HCH2  0   0.224  10.9965  40.7461  70.7763
 V8P  H46  H  HCH2  0   0.212  13.1810  40.1634  69.8588
 V8P  H47  H  HCH2  0   0.215  13.9555  41.4721  70.7214
 V8P  H48  H  HCH2  0   0.215  14.5126  39.4066  71.8303
 V8P  H49  H  HCH2  0   0.204  13.4920  40.3548  72.8881
 V8P  H50  H  HCH2  0   0.220  11.5136  38.9441  72.1892
 V8P  H51  H  HCH2  0   0.203  12.5837  37.9844  71.1897
 V8P  H52  H  HCH2  0   0.204  13.9114  37.3736  73.2398
 V8P  H53  H  HCH2  0   0.211  12.8395  38.3630  74.2062
 V8P  H54  H  HCH2  0   0.222  10.9065  36.9097  73.4938
 V8P  H55  H  HCH2  0   0.212  12.0144  35.9087  72.5855
 V8P  H56  H  HCH2  0   0.217  11.5416  34.8171  74.6857
 V8P  H57  H  HCH2  0   0.213  13.2133  35.3318  74.7144
 V8P  H58  H  HNH1  0   0.405  11.5244  40.6919  65.4154
 V8P  H59  H  HCH1  0   0.229  10.8447  38.6931  61.4160
 V8P  H60  H  HCH1  0   0.231  13.0653  37.8153  61.0877
 V8P  H61  H  HOH1  0   0.457  11.8494  36.2191  62.0148
 V8P  H62  H  HCH1  0   0.215  13.6048  38.5983  63.9813
 V8P  H63  H  HOH1  0   0.446  14.7051  36.6990  63.2143
 V8P  H64  H  HCH1  0   0.237  15.1368  40.2036  63.1192
 V8P  H65  H  HOH1  0   0.456  15.4889  40.4039  60.9425
 V8P  H66  H  HCH1  0   0.225  12.8900  40.9080  63.4792
 V8P  H67  H  HCH2  0   0.202  13.6704  41.9926  60.7429
 V8P  H68  H  HCH2  0   0.219  12.5619  42.7280  61.9007
 V8P  H69  H  HOH1  0   0.459  14.7666  43.5225  62.0872
 V8P  H70  H  HOH1  0   0.454   8.6743  37.0448  65.6274
 V8P  H71  H  HCH2  0   0.210   8.8281  36.9665  74.6957
 V8P  H72  H  HCH2  0   0.209   7.1060  36.7089  74.5039
 V8P  H73  H  HCH2  0   0.215   8.5621  35.9770  77.0054
 V8P  H74  H  HCH2  0   0.207   6.8945  35.5000  76.7787
 V8P  H75  H  HCH2  0   0.218  13.1617  33.4174  76.0231
 V8P  H76  H  HCH2  0   0.216  14.4856  33.1822  77.1366
 V8P  H77  H  HCH3  0   0.226  10.3308  29.9816  77.0967
 V8P  H78  H  HCH3  0   0.216   8.6998  29.7560  76.4682
 V8P  H79  H  HCH3  0   0.218   9.5358  31.2884  76.2340
 V8P  CAA  C  C     0   0.526  10.2754  42.2310  65.8444

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
 V8P  O4A  C4A  single  1.408  0.020  1.408
 V8P  O3A  C3A  single  1.404  0.020  1.404
 V8P  C4A  C3A  single  1.524  0.020  1.524
 V8P  C4A  C5M  single  1.531  0.020  1.531
 V8P  C2A  C3A  single  1.525  0.020  1.525
 V8P  C2A  O2A  single  1.406  0.020  1.406
 V8P  C2A  C1A  single  1.532  0.020  1.532
 V8P  C6A  C5M  single  1.520  0.020  1.520
 V8P  C6A  O6A  single  1.408  0.020  1.408
 V8P  C5M  O5A  single  1.419  0.020  1.419
 V8P  O5A  C1A  single  1.400  0.020  1.400
 V8P  C1A  O1A  single  1.390  0.020  1.390
 V8P  O1A  C1   single  1.413  0.020  1.413
 V8P  C1   C2   single  1.521  0.020  1.521
 V8P  O3   C3   single  1.413  0.020  1.413
 V8P  N2   C2   single  1.446  0.020  1.446
 V8P  N2   CAA  single  1.346  0.020  1.346
 V8P  C2   C3   single  1.535  0.020  1.535
 V8P  C3   C4   single  1.527  0.020  1.527
 V8P  CAB  CAA  single  1.513  0.020  1.513
 V8P  CAB  CAC  single  1.527  0.020  1.527
 V8P  CAA  OAA  double  1.223  0.020  1.223
 V8P  O4   CAC  single  1.415  0.020  1.415
 V8P  CAC  CAD  single  1.526  0.020  1.526
 V8P  C4   C5   single  1.525  0.020  1.525
 V8P  C5   C6   single  1.524  0.020  1.524
 V8P  CAD  CAE  single  1.523  0.020  1.523
 V8P  C6   C7   single  1.523  0.020  1.523
 V8P  C7   C8   single  1.523  0.020  1.523
 V8P  CAE  CAF  single  1.526  0.020  1.526
 V8P  C8   C9   single  1.523  0.020  1.523
 V8P  CAF  CAG  single  1.527  0.020  1.527
 V8P  C10  C9   single  1.524  0.020  1.524
 V8P  C10  C11  single  1.524  0.020  1.524
 V8P  CAG  CAH  single  1.525  0.020  1.525
 V8P  C11  C12  single  1.523  0.020  1.523
 V8P  C21  C20  single  1.528  0.020  1.528
 V8P  C21  C22  single  1.522  0.020  1.522
 V8P  C20  C14  single  1.528  0.020  1.528
 V8P  C13  C12  single  1.526  0.020  1.526
 V8P  C13  C14  single  1.525  0.020  1.525
 V8P  CAH  CAI  single  1.525  0.020  1.525
 V8P  CAI  CAJ  single  1.523  0.020  1.523
 V8P  CAJ  CAK  single  1.524  0.020  1.524
 V8P  CAK  CAL  single  1.526  0.020  1.526
 V8P  C16  CAL  single  1.525  0.020  1.525
 V8P  C16  C15  single  1.527  0.020  1.527
 V8P  C17  C15  single  1.535  0.020  1.535
 V8P  C17  C18  single  1.529  0.020  1.529
 V8P  C18  C19  single  1.523  0.020  1.523
 V8P  C21  H1   single  0.970  0.020  1.090
 V8P  C21  H2   single  0.970  0.020  1.090
 V8P  C16  H3   single  0.970  0.020  1.090
 V8P  C16  H4   single  0.970  0.020  1.090
 V8P  C20  H5   single  0.970  0.020  1.090
 V8P  C20  H6   single  0.970  0.020  1.090
 V8P  C15  H7   single  0.970  0.020  1.090
 V8P  C15  H8   single  0.970  0.020  1.090
 V8P  C17  H9   single  0.970  0.020  1.090
 V8P  C17  H10  single  0.970  0.020  1.090
 V8P  C14  H11  single  0.970  0.020  1.090
 V8P  C14  H12  single  0.970  0.020  1.090
 V8P  C19  H13  single  0.970  0.020  1.090
 V8P  C19  H14  single  0.970  0.020  1.090
 V8P  C19  H15  single  0.970  0.020  1.090
 V8P  C13  H16  single  0.970  0.020  1.090
 V8P  C13  H17  single  0.970  0.020  1.090
 V8P  C9   H18  single  0.970  0.020  1.090
 V8P  C9   H19  single  0.970  0.020  1.090
 V8P  C11  H20  single  0.970  0.020  1.090
 V8P  C11  H21  single  0.970  0.020  1.090
 V8P  C8   H22  single  0.970  0.020  1.090
 V8P  C8   H23  single  0.970  0.020  1.090
 V8P  C7   H24  single  0.970  0.020  1.090
 V8P  C7   H25  single  0.970  0.020  1.090
 V8P  C5   H26  single  0.970  0.020  1.090
 V8P  C5   H27  single  0.970  0.020  1.090
 V8P  C6   H28  single  0.970  0.020  1.090
 V8P  C6   H29  single  0.970  0.020  1.090
 V8P  C4   H30  single  0.970  0.020  1.090
 V8P  C4   H31  single  0.970  0.020  1.090
 V8P  C1   H32  single  0.970  0.020  1.090
 V8P  C1   H33  single  0.970  0.020  1.090
 V8P  C3   H34  single  0.970  0.020  1.090
 V8P  C2   H35  single  0.970  0.020  1.090
 V8P  CAB  H36  single  0.970  0.020  1.090
 V8P  CAB  H37  single  0.970  0.020  1.090
 V8P  CAC  H38  single  0.970  0.020  1.090
 V8P  O4   H39  single  0.850  0.020  0.980
 V8P  CAD  H40  single  0.970  0.020  1.090
 V8P  CAD  H41  single  0.970  0.020  1.090
 V8P  CAE  H42  single  0.970  0.020  1.090
 V8P  CAE  H43  single  0.970  0.020  1.090
 V8P  CAF  H44  single  0.970  0.020  1.090
 V8P  CAF  H45  single  0.970  0.020  1.090
 V8P  CAG  H46  single  0.970  0.020  1.090
 V8P  CAG  H47  single  0.970  0.020  1.090
 V8P  CAH  H48  single  0.970  0.020  1.090
 V8P  CAH  H49  single  0.970  0.020  1.090
 V8P  CAI  H50  single  0.970  0.020  1.090
 V8P  CAI  H51  single  0.970  0.020  1.090
 V8P  CAJ  H52  single  0.970  0.020  1.090
 V8P  CAJ  H53  single  0.970  0.020  1.090
 V8P  CAK  H54  single  0.970  0.020  1.090
 V8P  CAK  H55  single  0.970  0.020  1.090
 V8P  CAL  H56  single  0.970  0.020  1.090
 V8P  CAL  H57  single  0.970  0.020  1.090
 V8P  N2   H58  single  0.860  0.020  1.020
 V8P  C1A  H59  single  0.970  0.020  1.090
 V8P  C2A  H60  single  0.970  0.020  1.090
 V8P  O2A  H61  single  0.850  0.020  0.980
 V8P  C3A  H62  single  0.970  0.020  1.090
 V8P  O3A  H63  single  0.850  0.020  0.980
 V8P  C4A  H64  single  0.970  0.020  1.090
 V8P  O4A  H65  single  0.850  0.020  0.980
 V8P  C5M  H66  single  0.970  0.020  1.090
 V8P  C6A  H67  single  0.970  0.020  1.090
 V8P  C6A  H68  single  0.970  0.020  1.090
 V8P  O6A  H69  single  0.850  0.020  0.980
 V8P  O3   H70  single  0.850  0.020  0.980
 V8P  C10  H71  single  0.970  0.020  1.090
 V8P  C10  H72  single  0.970  0.020  1.090
 V8P  C12  H73  single  0.970  0.020  1.090
 V8P  C12  H74  single  0.970  0.020  1.090
 V8P  C18  H75  single  0.970  0.020  1.090
 V8P  C18  H76  single  0.970  0.020  1.090
 V8P  C22  H77  single  0.970  0.020  1.090
 V8P  C22  H78  single  0.970  0.020  1.090
 V8P  C22  H79  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
 V8P  H2   C21  H1   105.62  3.000
 V8P  H2   C21  C22  109.18  3.000
 V8P  H1   C21  C22  109.37  3.000
 V8P  H2   C21  C20  108.42  3.000
 V8P  H1   C21  C20  110.02  3.000
 V8P  C22  C21  C20  113.89  3.000
 V8P  H4   C16  H3   106.00  3.000
 V8P  H4   C16  CAL  108.57  3.000
 V8P  H3   C16  CAL  109.77  3.000
 V8P  H4   C16  C15  108.42  3.000
 V8P  H3   C16  C15  108.60  3.000
 V8P  CAL  C16  C15  115.09  3.000
 V8P  H6   C20  H5   106.10  3.000
 V8P  H6   C20  C14  108.90  3.000
 V8P  H5   C20  C14  108.76  3.000
 V8P  H6   C20  C21  108.77  3.000
 V8P  H5   C20  C21  108.78  3.000
 V8P  C14  C20  C21  115.15  3.000
 V8P  H8   C15  H7   105.40  3.000
 V8P  H8   C15  C17  110.14  3.000
 V8P  H7   C15  C17  109.39  3.000
 V8P  H8   C15  C16  108.98  3.000
 V8P  H7   C15  C16  107.77  3.000
 V8P  C17  C15  C16  114.73  3.000
 V8P  H10  C17  H9   105.49  3.000
 V8P  H10  C17  C18  107.87  3.000
 V8P  H9   C17  C18  109.44  3.000
 V8P  H10  C17  C15  109.51  3.000
 V8P  H9   C17  C15  109.08  3.000
 V8P  C18  C17  C15  115.03  3.000
 V8P  H12  C14  H11  105.69  3.000
 V8P  H12  C14  C13  108.93  3.000
 V8P  H11  C14  C13  110.06  3.000
 V8P  H12  C14  C20  108.54  3.000
 V8P  H11  C14  C20  109.60  3.000
 V8P  C13  C14  C20  113.70  3.000
 V8P  H15  C19  H14  107.39  3.000
 V8P  H15  C19  H13  107.17  3.000
 V8P  H14  C19  H13  107.68  3.000
 V8P  H15  C19  C18  112.01  3.000
 V8P  H14  C19  C18  110.96  3.000
 V8P  H13  C19  C18  111.40  3.000
 V8P  H17  C13  H16  105.89  3.000
 V8P  H17  C13  C12  108.96  3.000
 V8P  H16  C13  C12  108.75  3.000
 V8P  H17  C13  C14  108.87  3.000
 V8P  H16  C13  C14  109.75  3.000
 V8P  C12  C13  C14  114.28  3.000
 V8P  H19  C9   H18  105.79  3.000
 V8P  H19  C9   C10  108.80  3.000
 V8P  H18  C9   C10  109.46  3.000
 V8P  H19  C9   C8   108.81  3.000
 V8P  H18  C9   C8   109.32  3.000
 V8P  C10  C9   C8   114.32  3.000
 V8P  H21  C11  H20  106.02  3.000
 V8P  H21  C11  C12  109.11  3.000
 V8P  H20  C11  C12  109.98  3.000
 V8P  H21  C11  C10  108.84  3.000
 V8P  H20  C11  C10  109.06  3.000
 V8P  C12  C11  C10  113.55  3.000
 V8P  H23  C8   H22  105.99  3.000
 V8P  H23  C8   C7   109.64  3.000
 V8P  H22  C8   C7   109.42  3.000
 V8P  H23  C8   C9   109.95  3.000
 V8P  H22  C8   C9   109.34  3.000
 V8P  C7   C8   C9   112.31  3.000
 V8P  H25  C7   H24  105.89  3.000
 V8P  H25  C7   C6   109.10  3.000
 V8P  H24  C7   C6   109.09  3.000
 V8P  H25  C7   C8   109.03  3.000
 V8P  H24  C7   C8   109.21  3.000
 V8P  C6   C7   C8   114.19  3.000
 V8P  H27  C5   H26  106.31  3.000
 V8P  H27  C5   C4   109.39  3.000
 V8P  H26  C5   C4   110.00  3.000
 V8P  H27  C5   C6   109.01  3.000
 V8P  H26  C5   C6   108.46  3.000
 V8P  C4   C5   C6   113.42  3.000
 V8P  H29  C6   H28  106.11  3.000
 V8P  H29  C6   C5   109.44  3.000
 V8P  H28  C6   C5   109.72  3.000
 V8P  H29  C6   C7   109.67  3.000
 V8P  H28  C6   C7   109.47  3.000
 V8P  C5   C6   C7   112.24  3.000
 V8P  H31  C4   H30  106.61  3.000
 V8P  H31  C4   C3   109.66  3.000
 V8P  H30  C4   C3   108.85  3.000
 V8P  H31  C4   C5   109.94  3.000
 V8P  H30  C4   C5   108.57  3.000
 V8P  C3   C4   C5   112.99  3.000
 V8P  H33  C1   H32  107.53  3.000
 V8P  H33  C1   O1A  110.50  3.000
 V8P  H32  C1   O1A  111.26  3.000
 V8P  H33  C1   C2   110.70  3.000
 V8P  H32  C1   C2   108.19  3.000
 V8P  O1A  C1   C2   108.64  3.000
 V8P  H34  C3   O3   110.37  3.000
 V8P  H34  C3   C2   108.72  3.000
 V8P  O3   C3   C2   105.89  3.000
 V8P  H34  C3   C4   107.87  3.000
 V8P  C2   C3   C4   112.27  3.000
 V8P  O3   C3   C4   111.70  3.000
 V8P  H35  C2   N2   107.23  3.000
 V8P  H35  C2   C3   108.23  3.000
 V8P  N2   C2   C3   111.06  3.000
 V8P  H35  C2   C1   107.01  3.000
 V8P  C3   C2   C1   113.54  3.000
 V8P  N2   C2   C1   109.50  3.000
 V8P  H37  CAB  H36  107.17  3.000
 V8P  H37  CAB  CAC  109.08  3.000
 V8P  H36  CAB  CAC  109.76  3.000
 V8P  H37  CAB  CAA  107.14  3.000
 V8P  H36  CAB  CAA  111.91  3.000
 V8P  CAC  CAB  CAA  111.61  3.000
 V8P  H38  CAC  CAD  108.59  3.000
 V8P  H38  CAC  O4   110.14  3.000
 V8P  CAD  CAC  O4   112.10  3.000
 V8P  H38  CAC  CAB  108.30  3.000
 V8P  CAD  CAC  CAB  111.30  3.000
 V8P  O4   CAC  CAB  106.33  3.000
 V8P  H39  O4   CAC  108.52  3.000
 V8P  H41  CAD  H40  106.32  3.000
 V8P  H41  CAD  CAE  110.71  3.000
 V8P  H40  CAD  CAE  108.25  3.000
 V8P  H41  CAD  CAC  108.50  3.000
 V8P  H40  CAD  CAC  108.88  3.000
 V8P  CAE  CAD  CAC  113.90  3.000
 V8P  H43  CAE  H42  106.42  3.000
 V8P  H43  CAE  CAF  108.93  3.000
 V8P  H42  CAE  CAF  108.39  3.000
 V8P  H43  CAE  CAD  108.98  3.000
 V8P  H42  CAE  CAD  110.33  3.000
 V8P  CAF  CAE  CAD  113.54  3.000
 V8P  H45  CAF  H44  106.01  3.000
 V8P  H45  CAF  CAG  110.21  3.000
 V8P  H44  CAF  CAG  108.88  3.000
 V8P  H45  CAF  CAE  109.28  3.000
 V8P  H44  CAF  CAE  108.44  3.000
 V8P  CAG  CAF  CAE  113.72  3.000
 V8P  H47  CAG  H46  105.95  3.000
 V8P  H47  CAG  CAH  108.61  3.000
 V8P  H46  CAG  CAH  109.40  3.000
 V8P  H47  CAG  CAF  108.68  3.000
 V8P  H46  CAG  CAF  110.18  3.000
 V8P  CAH  CAG  CAF  113.71  3.000
 V8P  H49  CAH  H48  105.99  3.000
 V8P  H49  CAH  CAI  109.02  3.000
 V8P  H48  CAH  CAI  108.75  3.000
 V8P  H49  CAH  CAG  108.83  3.000
 V8P  H48  CAH  CAG  109.15  3.000
 V8P  CAI  CAH  CAG  114.75  3.000
 V8P  H51  CAI  H50  106.06  3.000
 V8P  H51  CAI  CAJ  109.85  3.000
 V8P  H50  CAI  CAJ  108.73  3.000
 V8P  H51  CAI  CAH  109.46  3.000
 V8P  H50  CAI  CAH  110.08  3.000
 V8P  CAJ  CAI  CAH  112.46  3.000
 V8P  H53  CAJ  H52  106.06  3.000
 V8P  H53  CAJ  CAK  109.91  3.000
 V8P  H52  CAJ  CAK  109.45  3.000
 V8P  H53  CAJ  CAI  108.47  3.000
 V8P  H52  CAJ  CAI  109.72  3.000
 V8P  CAK  CAJ  CAI  113.00  3.000
 V8P  H55  CAK  H54  105.93  3.000
 V8P  H55  CAK  CAL  109.44  3.000
 V8P  H54  CAK  CAL  108.69  3.000
 V8P  H55  CAK  CAJ  108.91  3.000
 V8P  H54  CAK  CAJ  108.87  3.000
 V8P  CAL  CAK  CAJ  114.65  3.000
 V8P  H57  CAL  H56  106.03  3.000
 V8P  H57  CAL  CAK  109.40  3.000
 V8P  H56  CAL  CAK  108.91  3.000
 V8P  H57  CAL  C16  110.06  3.000
 V8P  H56  CAL  C16  108.79  3.000
 V8P  CAK  CAL  C16  113.38  3.000
 V8P  H58  N2   CAA  118.26  3.000
 V8P  H58  N2   C2   117.24  3.000
 V8P  CAA  N2   C2   124.25  3.000
 V8P  C1A  O1A  C1   114.96  3.000
 V8P  H59  C1A  O5A  105.01  3.000
 V8P  H59  C1A  C2A  110.04  3.000
 V8P  O5A  C1A  C2A  110.34  3.000
 V8P  H59  C1A  O1A  110.50  3.000
 V8P  O5A  C1A  O1A  112.23  3.000
 V8P  C2A  C1A  O1A  108.68  3.000
 V8P  H60  C2A  C3A  108.62  3.000
 V8P  H60  C2A  O2A  110.90  3.000
 V8P  C3A  C2A  O2A  108.00  3.000
 V8P  H60  C2A  C1A  106.93  3.000
 V8P  O2A  C2A  C1A  112.24  3.000
 V8P  C3A  C2A  C1A  110.12  3.000
 V8P  H61  O2A  C2A  108.90  3.000
 V8P  H62  C3A  C4A  106.68  3.000
 V8P  H62  C3A  O3A  110.54  3.000
 V8P  C4A  C3A  O3A  109.21  3.000
 V8P  H62  C3A  C2A  108.28  3.000
 V8P  C4A  C3A  C2A  110.23  3.000
 V8P  O3A  C3A  C2A  111.77  3.000
 V8P  H63  O3A  C3A  107.59  3.000
 V8P  H64  C4A  C5M  108.11  3.000
 V8P  H64  C4A  O4A  111.06  3.000
 V8P  C5M  C4A  O4A  112.16  3.000
 V8P  H64  C4A  C3A  108.00  3.000
 V8P  C5M  C4A  C3A  108.45  3.000
 V8P  O4A  C4A  C3A  108.95  3.000
 V8P  H65  O4A  C4A  108.48  3.000
 V8P  H66  C5M  O5A  110.64  3.000
 V8P  H66  C5M  C6A  108.03  3.000
 V8P  O5A  C5M  C6A  105.51  3.000
 V8P  H66  C5M  C4A  107.60  3.000
 V8P  O5A  C5M  C4A  111.26  3.000
 V8P  C6A  C5M  C4A  113.78  3.000
 V8P  H68  C6A  H67  106.94  3.000
 V8P  H68  C6A  O6A  111.82  3.000
 V8P  H67  C6A  O6A  111.98  3.000
 V8P  H68  C6A  C5M  108.51  3.000
 V8P  H67  C6A  C5M  109.57  3.000
 V8P  O6A  C6A  C5M  107.96  3.000
 V8P  H69  O6A  C6A  108.40  3.000
 V8P  C5M  O5A  C1A  115.15  3.000
 V8P  H70  O3   C3   108.83  3.000
 V8P  H72  C10  H71  106.12  3.000
 V8P  H72  C10  C11  109.71  3.000
 V8P  H71  C10  C11  109.04  3.000
 V8P  H72  C10  C9   109.81  3.000
 V8P  H71  C10  C9   109.42  3.000
 V8P  C11  C10  C9   112.54  3.000
 V8P  H74  C12  H73  105.94  3.000
 V8P  H74  C12  C11  109.41  3.000
 V8P  H73  C12  C11  108.88  3.000
 V8P  H74  C12  C13  109.44  3.000
 V8P  H73  C12  C13  108.82  3.000
 V8P  C11  C12  C13  114.03  3.000
 V8P  H76  C18  H75  105.95  3.000
 V8P  H76  C18  C19  108.80  3.000
 V8P  H75  C18  C19  109.54  3.000
 V8P  H76  C18  C17  108.89  3.000
 V8P  H75  C18  C17  110.22  3.000
 V8P  C19  C18  C17  113.16  3.000
 V8P  H79  C22  H78  107.54  3.000
 V8P  H79  C22  H77  107.17  3.000
 V8P  H78  C22  H77  107.69  3.000
 V8P  H79  C22  C21  111.86  3.000
 V8P  H78  C22  C21  111.22  3.000
 V8P  H77  C22  C21  111.13  3.000
 V8P  N2   CAA  CAB  115.49  3.000
 V8P  CAB  CAA  OAA  121.21  3.000
 V8P  N2   CAA  OAA  123.30  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
 V8P  CONST_01  CAB  CAA  N2   C2    180.00   0.0  0
 V8P  CONST_02  OAA  CAA  N2   C2      0.00   0.0  0
 V8P  CONST_03  H58  N2   CAA  OAA   180.00   0.0  0
 V8P  CONST_04  H58  N2   CAA  CAB     0.00   0.0  0
 V8P  Var_01    C1A  O1A  C1   C2   -165.72  30.0  1
 V8P  Var_02    H32  C1   O1A  C1A   -46.72  30.0  3
 V8P  Var_03    H33  C1   O1A  C1A    72.66  30.0  3
 V8P  Var_04    C13  C14  C20  C21   -58.52  30.0  3
 V8P  Var_05    CAJ  CAK  CAL  C16    65.31  30.0  1
 V8P  Var_06    C18  C17  C15  C16   -96.63  30.0  1
 V8P  Var_07    C12  C13  C14  C20  -171.90  30.0  1
 V8P  Var_08    CAK  CAL  C16  C15   172.25  30.0  3
 V8P  Var_09    C19  C18  C17  C15   -69.97  30.0  3
 V8P  Var_10    CAL  C16  C15  C17    60.93  30.0  1
 V8P  Var_11    C22  C21  C20  C14   -57.59  30.0  1
 V8P  Var_12    C11  C12  C13  C14   -63.15  30.0  3
 V8P  Var_13    C10  C11  C12  C13  -173.93  30.0  1
 V8P  Var_14    C6   C7   C8   C9   -177.86  30.0  1
 V8P  Var_15    C12  C11  C10  C9   -177.30  30.0  3
 V8P  Var_16    C8   C9   C10  C11  -171.87  30.0  3
 V8P  Var_17    C5   C6   C7   C8   -178.31  30.0  2
 V8P  Var_18    C4   C5   C6   C7    179.07  30.0  1
 V8P  Var_19    C10  C9   C8   C7    177.23  30.0  3
 V8P  Var_20    C3   C4   C5   C6    175.47  30.0  1
 V8P  Var_21    CAC  CAB  CAA  OAA    63.46  30.0  1
 V8P  Var_22    N2   CAA  CAB  CAC  -116.53  30.0  3
 V8P  Var_23    CAF  CAE  CAD  CAC   176.33  30.0  3
 V8P  Var_24    CAG  CAF  CAE  CAD    62.06  30.0  3
 V8P  Var_25    CAH  CAG  CAF  CAE   163.20  30.0  3
 V8P  Var_26    CAI  CAH  CAG  CAF    64.81  30.0  3
 V8P  Var_27    CAJ  CAI  CAH  CAG  -176.83  30.0  3
 V8P  Var_28    CAK  CAJ  CAI  CAH   179.76  30.0  3
 V8P  Var_29    CAL  CAK  CAJ  CAI  -176.52  30.0  3
 V8P  Var_30    H11  C14  C20  C21    65.12  30.0  3
 V8P  Var_31    H12  C14  C20  C21  -179.91  30.0  3
 V8P  Var_32    H54  CAK  CAL  C16   -56.75  30.0  1
 V8P  Var_33    H55  CAK  CAL  C16  -172.00  30.0  1
 V8P  Var_34    H9   C17  C15  C16    26.74  30.0  1
 V8P  Var_35    H10  C17  C15  C16   141.72  30.0  1
 V8P  Var_36    H77  C22  C21  C20  -175.05  30.0  3
 V8P  Var_37    H78  C22  C21  C20   -55.07  30.0  3
 V8P  Var_38    H79  C22  C21  C20    65.21  30.0  3
 V8P  Var_39    H16  C13  C14  C20    65.64  30.0  1
 V8P  Var_40    H17  C13  C14  C20   -49.83  30.0  1
 V8P  Var_41    H56  CAL  C16  C15    50.91  30.0  3
 V8P  Var_42    H57  CAL  C16  C15   -64.86  30.0  3
 V8P  Var_43    H75  C18  C17  C15    53.08  30.0  3
 V8P  Var_44    H76  C18  C17  C15   168.91  30.0  3
 V8P  Var_45    H3   C16  C15  C17   -62.56  30.0  1
 V8P  Var_46    H4   C16  C15  C17  -177.30  30.0  1
 V8P  Var_47    H13  C19  C18  C17  -179.79  30.0  3
 V8P  Var_48    H14  C19  C18  C17   -59.83  30.0  3
 V8P  Var_49    H15  C19  C18  C17    60.18  30.0  3
 V8P  Var_50    H1   C21  C20  C14    65.60  30.0  1
 V8P  Var_51    H2   C21  C20  C14  -179.35  30.0  1
 V8P  Var_52    H73  C12  C13  C14   175.09  30.0  3
 V8P  Var_53    H74  C12  C13  C14    59.75  30.0  3
 V8P  Var_54    H9   C17  C18  C19   166.84  30.0  1
 V8P  Var_55    H10  C17  C18  C19    52.56  30.0  1
 V8P  Var_56    H20  C11  C12  C13    63.55  30.0  1
 V8P  Var_57    H21  C11  C12  C13   -52.34  30.0  1
 V8P  Var_58    H5   C20  C14  C13   179.13  30.0  1
 V8P  Var_59    H6   C20  C14  C13    63.92  30.0  1
 V8P  Var_60    H24  C7   C8   C9     59.72  30.0  1
 V8P  Var_61    H25  C7   C8   C9    -55.55  30.0  1
 V8P  Var_62    H20  C11  C10  C9    -54.27  30.0  3
 V8P  Var_63    H21  C11  C10  C9     60.96  30.0  3
 V8P  Var_64    H18  C9   C10  C11    65.12  30.0  3
 V8P  Var_65    H19  C9   C10  C11   -50.03  30.0  3
 V8P  Var_66    H16  C13  C12  C11    59.85  30.0  1
 V8P  Var_67    H17  C13  C12  C11   174.83  30.0  1
 V8P  Var_68    H28  C6   C7   C8     59.60  30.0  2
 V8P  Var_69    H29  C6   C7   C8    -56.44  30.0  2
 V8P  Var_70    H71  C10  C9   C8    -50.49  30.0  1
 V8P  Var_71    H72  C10  C9   C8     65.61  30.0  1
 V8P  Var_72    H26  C5   C6   C7     56.56  30.0  1
 V8P  Var_73    H27  C5   C6   C7    -58.79  30.0  1
 V8P  Var_74    H18  C9   C8   C7    -59.69  30.0  3
 V8P  Var_75    H19  C9   C8   C7     55.40  30.0  3
 V8P  Var_76    H24  C7   C6   C5    -55.82  30.0  3
 V8P  Var_77    H25  C7   C6   C5     59.42  30.0  3
 V8P  Var_78    H30  C4   C5   C6     54.62  30.0  1
 V8P  Var_79    H31  C4   C5   C6    -61.66  30.0  1
 V8P  Var_80    H22  C8   C7   C6    -56.25  30.0  3
 V8P  Var_81    H23  C8   C7   C6     59.59  30.0  3
 V8P  Var_82    H28  C6   C5   C4    -58.98  30.0  3
 V8P  Var_83    H29  C6   C5   C4     57.07  30.0  3
 V8P  Var_84    H26  C5   C4   C3    -62.87  30.0  3
 V8P  Var_85    H27  C5   C4   C3     53.55  30.0  3
 V8P  Var_86    H36  CAB  CAA  OAA  -173.08  30.0  1
 V8P  Var_87    H37  CAB  CAA  OAA   -55.88  30.0  1
 V8P  Var_88    H42  CAE  CAD  CAC   -61.77  30.0  3
 V8P  Var_89    H43  CAE  CAD  CAC    54.73  30.0  3
 V8P  Var_90    H44  CAF  CAE  CAD  -176.66  30.0  3
 V8P  Var_91    H45  CAF  CAE  CAD   -61.54  30.0  3
 V8P  Var_92    H46  CAG  CAF  CAE   -73.57  30.0  3
 V8P  Var_93    H47  CAG  CAF  CAE    42.10  30.0  3
 V8P  Var_94    H40  CAD  CAE  CAF    55.08  30.0  1
 V8P  Var_95    H41  CAD  CAE  CAF   -61.08  30.0  1
 V8P  Var_96    H48  CAH  CAG  CAF  -172.87  30.0  3
 V8P  Var_97    H49  CAH  CAG  CAF   -57.63  30.0  3
 V8P  Var_98    H42  CAE  CAF  CAG   -60.90  30.0  1
 V8P  Var_99    H43  CAE  CAF  CAG  -176.30  30.0  1
 V8P  Var_100   H50  CAI  CAH  CAG   -55.43  30.0  3
 V8P  Var_101   H51  CAI  CAH  CAG    60.77  30.0  3
 V8P  Var_102   H44  CAF  CAG  CAH    42.17  30.0  2
 V8P  Var_103   H45  CAF  CAG  CAH   -73.71  30.0  2
 V8P  Var_104   H52  CAJ  CAI  CAH   -57.81  30.0  3
 V8P  Var_105   H53  CAJ  CAI  CAH    57.62  30.0  3
 V8P  Var_106   H46  CAG  CAH  CAI   -58.85  30.0  1
 V8P  Var_107   H47  CAG  CAH  CAI  -174.06  30.0  1
 V8P  Var_108   H54  CAK  CAJ  CAI   -54.56  30.0  3
 V8P  Var_109   H55  CAK  CAJ  CAI    60.50  30.0  3
 V8P  Var_110   H48  CAH  CAI  CAJ    60.63  30.0  2
 V8P  Var_111   H49  CAH  CAI  CAJ   -54.50  30.0  2
 V8P  Var_112   H56  CAL  CAK  CAJ  -173.42  30.0  3
 V8P  Var_113   H57  CAL  CAK  CAJ   -57.94  30.0  3
 V8P  Var_114   H50  CAI  CAJ  CAK    57.59  30.0  1
 V8P  Var_115   H51  CAI  CAJ  CAK   -58.06  30.0  1
 V8P  Var_116   H3   C16  CAL  CAK   -64.89  30.0  1
 V8P  Var_117   H4   C16  CAL  CAK    50.55  30.0  1
 V8P  Var_118   H52  CAJ  CAK  CAL    60.89  30.0  2
 V8P  Var_119   H53  CAJ  CAK  CAL   -55.20  30.0  2
 V8P  Var_120   H7   C15  C16  CAL  -176.98  30.0  3
 V8P  Var_121   H8   C15  C16  CAL   -63.08  30.0  3
 V8P  Var_122   H36  CAB  CAA  N2      6.93  30.0  1
 V8P  Var_123   H37  CAB  CAA  N2    124.12  30.0  1
 V8P  Var_124   H22  C8   C9   C10    55.57  30.0  1
 V8P  Var_125   H23  C8   C9   C10   -60.40  30.0  1
 V8P  Var_126   H73  C12  C11  C10   -52.21  30.0  3
 V8P  Var_127   H74  C12  C11  C10    63.15  30.0  3
 V8P  Var_128   H71  C10  C11  C12    61.10  30.0  2
 V8P  Var_129   H72  C10  C11  C12   -54.73  30.0  2
 V8P  Var_130   H11  C14  C13  C12    64.72  30.0  3
 V8P  Var_131   H12  C14  C13  C12   -50.72  30.0  3
 V8P  Var_132   H7   C15  C17  C18   142.15  30.0  3
 V8P  Var_133   H8   C15  C17  C18    26.75  30.0  3
 V8P  Var_134   H5   C20  C21  C22    64.75  30.0  3
 V8P  Var_135   H6   C20  C21  C22   179.89  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
 V8P  chir_01  C3   O3   C2   C4   negativ
 V8P  chir_02  C2   N2   C3   C1   positiv
 V8P  chir_03  CAC  O4   CAB  CAD  negativ
 V8P  chir_04  C1A  C2A  O5A  O1A  positiv
 V8P  chir_05  C2A  O2A  C1A  C3A  negativ
 V8P  chir_06  C3A  O3A  C2A  C4A  positiv
 V8P  chir_07  C4A  O4A  C5M  C3A  negativ
 V8P  chir_08  C5M  O5A  C4A  C6A  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
 V8P  plan-1  C2   0.020
 V8P  plan-1  OAA  0.020
 V8P  plan-1  CAB  0.020
 V8P  plan-1  N2   0.020
 V8P  plan-1  H58  0.020
 V8P  plan-1  CAA  0.020

