# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Nov 29 23:18:16 2022
#   Inital geometry file: a 260 line input string
#   Ligand name: 1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
#
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
 MK0  MK0  "1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose"  ligand  125  48  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MK0
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
 MK0  C1    C  CH1   0   0.273  -20.9625  -1.0051   0.6868
 MK0  O1    O  O2    0  -0.545  -20.5988   0.0464  -0.2041
 MK0  C2    C  CH1   0   0.022  -21.6949  -2.0960  -0.0876
 MK0  O2    O  OH1   0  -0.654  -22.7212  -1.4836  -0.8168
 MK0  C3    C  CH1   0  -0.035  -20.7687  -2.9613  -0.9379
 MK0  O3    O  OH1   0  -0.688  -20.3475  -2.2397  -2.0650
 MK0  C4    C  CH1   0  -0.030  -19.5924  -3.4439  -0.0771
 MK0  O4    O  OH1   0  -0.690  -20.1307  -4.4051   0.8054
 MK0  C5    C  CH1   0  -0.015  -18.9202  -2.3023   0.6889
 MK0  O5    O  O2    0  -0.534  -19.8648  -1.4845   1.3719
 MK0  C6    C  CH2   0  -0.209  -17.9305  -1.4795  -0.1351
 MK0  O6    O  OH1   0  -0.659  -16.8196  -2.3152  -0.3872
 MK0  CAA   C  CH3   0  -0.643    0.1326   0.2875   6.3337
 MK0  CAB   C  CH3   0  -0.683   -3.3606   0.9821  -2.3371
 MK0  CAC   C  CH3   0  -0.691  -18.8829   0.6411  -6.2450
 MK0  CAD   C  CH3   0  -0.681   -7.2822  -0.1741  -6.1894
 MK0  CAE   C  CH3   0  -0.643  -17.1265  -5.2096  -3.3307
 MK0  CAF   C  CH3   0  -0.660   -9.8417  -6.2562  -4.5461
 MK0  OAG   O  OH1   0  -0.667  -19.4127   1.8439   1.1829
 MK0  OAL   O  O     0  -0.773  -21.9739   2.0317   0.7588
 MK0  CAM   C  CH2   0  -0.390    0.1617   0.1283   4.8200
 MK0  CAN   C  CH2   0  -0.410   -1.2240   0.2032   4.1905
 MK0  CAO   C  CH2   0  -0.418   -1.2093   0.0519   2.6750
 MK0  CAP   C  CH2   0  -0.418   -2.5975   0.1237   2.0511
 MK0  CAR   C  CH2   0  -0.485  -19.4578   1.2152  -3.1236
 MK0  CAX   C  CH2   0  -0.120  -19.0773   1.9752  -1.8697
 MK0  CAY   C  CH2   0  -0.356   -3.9859   0.0533  -0.0700
 MK0  CAZ   C  CH2   0  -0.431  -18.2210   0.6444  -3.8108
 MK0  CBA   C  CH2   0  -0.378   -5.5190  -0.3012  -2.0163
 MK0  CBB   C  CH2   0  -0.411  -17.4083  -1.1936  -5.3570
 MK0  CBC   C  CH2   0  -0.436   -7.1967  -0.9632  -3.7924
 MK0  CBD   C  CH2   0  -0.377  -16.1564  -3.3149  -4.7034
 MK0  CBE   C  CH2   0  -0.412   -8.8896  -1.9341  -5.4109
 MK0  CBF   C  CH2   0  -0.359  -14.7243  -5.2911  -4.0325
 MK0  CBG   C  CH2   0  -0.401  -10.5021  -3.8505  -4.9881
 MK0  CBH   C  CH2   0  -0.400  -12.2515  -5.6074  -4.4489
 MK0  OBI   O  O2    0  -0.479  -20.2462   2.3304  -1.1031
 MK0  CBL   C  CH1   0  -0.207   -4.0575  -0.1486  -1.5856
 MK0  CBM   C  CH1   0  -0.239  -18.5457  -0.2210  -5.0328
 MK0  CBN   C  CH1   0  -0.208   -7.4797  -1.3570  -5.2447
 MK0  CBO   C  CH1   0  -0.205  -15.8837  -4.3751  -3.6317
 MK0  CBP   C  CH1   0  -0.252  -10.8173  -5.1300  -4.2102
 MK0  PBV   P  P     0   1.360  -20.6721   1.5907   0.2265
 MK0  H1    H  HCH1  0   0.297  -21.6387  -0.6101   1.4520
 MK0  H2    H  HCH1  0   0.240  -22.1014  -2.7596   0.6867
 MK0  HO2   H  HOH1  0   0.453  -23.3464  -2.1629  -1.0893
 MK0  H3    H  HCH1  0   0.270  -21.3344  -3.8542  -1.2443
 MK0  HO3   H  HOH1  0   0.449  -19.8490  -2.8326  -2.6364
 MK0  H4    H  HCH1  0   0.223  -18.8404  -3.9011  -0.7359
 MK0  HO4   H  HOH1  0   0.446  -19.4146  -4.7887   1.3213
 MK0  H5    H  HCH1  0   0.293  -18.3314  -2.7500   1.4983
 MK0  H6    H  HCH2  0   0.233  -18.3776  -1.1222  -1.0643
 MK0  H6A   H  HCH2  0   0.191  -17.6446  -0.5998   0.4559
 MK0  HO6   H  HOH1  0   0.456  -16.2425  -1.8673  -1.0119
 MK0  HAA   H  HCH3  0   0.182    1.1336   0.2333   6.7630
 MK0  HAAA  H  HCH3  0   0.241   -0.2982   1.2487   6.6204
 MK0  HAAB  H  HCH3  0   0.210   -0.4699  -0.4940   6.8006
 MK0  HABA  H  HCH3  0   0.194   -3.8559   1.9367  -2.1407
 MK0  HABB  H  HCH3  0   0.236   -2.3165   1.0854  -2.0399
 MK0  HAC   H  HCH3  0   0.233  -19.1944   0.0270  -7.0917
 MK0  HACA  H  HCH3  0   0.228  -19.6911   1.3442  -6.0372
 MK0  HACB  H  HCH3  0   0.250  -18.0132   1.2229  -6.5600
 MK0  HAD   H  HCH3  0   0.242   -7.4665  -0.4627  -7.2258
 MK0  HADA  H  HCH3  0   0.218   -7.9736   0.6357  -5.9434
 MK0  HADB  H  HCH3  0   0.211   -6.2706   0.2303  -6.1391
 MK0  HAE   H  HCH3  0   0.245  -16.9100  -5.9772  -2.5855
 MK0  HAEA  H  HCH3  0   0.176  -17.9479  -4.6074  -2.9404
 MK0  HAEB  H  HCH3  0   0.232  -17.4858  -5.7156  -4.2305
 MK0  HAF   H  HCH3  0   0.253  -10.0998  -7.1701  -4.0080
 MK0  HAFA  H  HCH3  0   0.185   -9.8661  -6.4841  -5.6149
 MK0  HAFB  H  HCH3  0   0.221   -8.8131  -6.0065  -4.2855
 MK0  HAM   H  HCH2  0   0.178    0.7999   0.9019   4.3821
 MK0  HAMA  H  HCH2  0   0.202    0.6249  -0.8285   4.5604
 MK0  HAN   H  HCH2  0   0.249   -1.8617  -0.5735   4.6273
 MK0  HANA  H  HCH2  0   0.186   -1.6889   1.1595   4.4548
 MK0  HAO   H  HCH2  0   0.229   -0.5748   0.8315   2.2393
 MK0  HAOA  H  HCH2  0   0.242   -0.7416  -0.9025   2.4094
 MK0  HAP   H  HCH2  0   0.165   -3.2288  -0.6615   2.4816
 MK0  HAPA  H  HCH2  0   0.183   -3.0682   1.0742   2.3257
 MK0  HAQ   H  HCH2  0   0.224   -1.9528   0.7750   0.1128
 MK0  HAQA  H  HCH2  0   0.166   -2.1177  -0.9618   0.2560
 MK0  HAR   H  HCH2  0   0.236  -20.1168   0.3869  -2.8570
 MK0  HARA  H  HCH2  0   0.194  -20.0163   1.8694  -3.7978
 MK0  HAX   H  HCH2  0   0.204  -18.3835   1.3860  -1.2646
 MK0  HAXA  H  HCH2  0   0.180  -18.5759   2.9123  -2.1135
 MK0  HAY   H  HCH2  0   0.236   -4.6047  -0.7113   0.4129
 MK0  HAYA  H  HCH2  0   0.117   -4.4463   1.0162   0.1827
 MK0  HAZ   H  HCH2  0   0.236  -17.5422   1.4516  -4.1087
 MK0  HAZA  H  HCH2  0   0.213  -17.6726   0.0499  -3.0740
 MK0  HBA   H  HCH2  0   0.206   -6.0581   0.6254  -1.7836
 MK0  HBAA  H  HCH2  0   0.198   -5.9804  -1.0793  -1.3978
 MK0  HBB   H  HCH2  0   0.225  -16.4664  -0.6387  -5.4416
 MK0  HBBA  H  HCH2  0   0.231  -17.5892  -1.6338  -6.3437
 MK0  HBC   H  HCH2  0   0.214   -7.5202  -1.7675  -3.1248
 MK0  HBCA  H  HCH2  0   0.226   -7.8155  -0.0941  -3.5359
 MK0  HBD   H  HCH2  0   0.141  -16.4147  -3.8184  -5.6429
 MK0  HBDA  H  HCH2  0   0.250  -15.2373  -2.7556  -4.9048
 MK0  HBE   H  HCH2  0   0.235   -9.1008  -2.0433  -6.4804
 MK0  HBEA  H  HCH2  0   0.208   -9.6209  -1.2094  -5.0326
 MK0  HBF   H  HCH2  0   0.146  -14.9261  -5.7059  -5.0277
 MK0  HBFA  H  HCH2  0   0.185  -14.7010  -6.1496  -3.3520
 MK0  HBG   H  HCH2  0   0.218  -11.2349  -3.0799  -4.7289
 MK0  HBGA  H  HCH2  0   0.229  -10.6334  -4.0427  -6.0603
 MK0  HBH   H  HCH2  0   0.227  -12.3908  -6.5515  -3.9099
 MK0  HBHA  H  HCH2  0   0.177  -12.3780  -5.8491  -5.5112
 MK0  HBL   H  HCH1  0   0.172   -3.5413  -1.0882  -1.8244
 MK0  HBM   H  HCH1  0   0.238  -19.4308  -0.8240  -4.7905
 MK0  HBN   H  HCH1  0   0.238   -6.7653  -2.1418  -5.5275
 MK0  HBO   H  HCH1  0   0.187  -15.5978  -3.8560  -2.7070
 MK0  HBP   H  HCH1  0   0.234  -10.7177  -4.9031  -3.1400
 MK0  H77   H  HOH1  0   0.526  -19.5735   1.6718   2.1208
 MK0  CAT   C  CH2   0  -0.433  -17.2566  -2.3238  -4.3438
 MK0  CAV   C  CH2   0  -0.399  -13.3471  -4.6375  -4.0182
 MK0  CAU   C  CH2   0  -0.413   -9.1077  -3.2847  -4.7374
 MK0  CAS   C  CH2   0  -0.425   -5.7347  -0.6565  -3.4832
 MK0  HAB   H  HCH3  0   0.250   -3.3695   0.8213  -3.4155
 MK0  CAQ   C  CH2   0  -0.375   -2.5870  -0.0112   0.5333
 MK0  HAS   H  HCH2  0   0.225   -5.3791   0.1579  -4.1191
 MK0  HASA  H  HCH2  0   0.207   -5.1248  -1.5312  -3.7376
 MK0  HAT   H  HCH2  0   0.213  -17.0543  -1.9175  -3.3474
 MK0  HATA  H  HCH2  0   0.174  -18.2148  -2.8464  -4.2690
 MK0  HAU   H  HCH2  0   0.175   -8.3467  -3.9826  -5.0993
 MK0  HAUA  H  HCH2  0   0.183   -8.9520  -3.2003  -3.6574
 MK0  HAV   H  HCH2  0   0.252  -13.3400  -3.7563  -4.6646
 MK0  HAVA  H  HCH2  0   0.146  -13.1344  -4.2736  -3.0064

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
 MK0  C1   O1    single  1.425  0.020  1.425
 MK0  C1   C2    single  1.525  0.020  1.525
 MK0  C1   O5    single  1.380  0.020  1.380
 MK0  C1   H1    single  0.970  0.020  1.090
 MK0  O1   PBV   single  1.605  0.020  1.605
 MK0  C2   O2    single  1.400  0.020  1.400
 MK0  C2   C3    single  1.526  0.020  1.526
 MK0  C2   H2    single  0.970  0.020  1.090
 MK0  O2   HO2   single  0.850  0.020  0.980
 MK0  C3   O3    single  1.403  0.020  1.403
 MK0  C3   C4    single  1.535  0.020  1.535
 MK0  C3   H3    single  0.970  0.020  1.090
 MK0  O3   HO3   single  0.850  0.020  0.980
 MK0  C4   O4    single  1.412  0.020  1.412
 MK0  C4   C5    single  1.530  0.020  1.530
 MK0  C4   H4    single  0.970  0.020  1.090
 MK0  O4   HO4   single  0.850  0.020  0.980
 MK0  C5   O5    single  1.424  0.020  1.424
 MK0  C5   C6    single  1.528  0.020  1.528
 MK0  C5   H5    single  0.970  0.020  1.090
 MK0  C6   O6    single  1.413  0.020  1.413
 MK0  C6   H6    single  0.970  0.020  1.090
 MK0  C6   H6A   single  0.970  0.020  1.090
 MK0  O6   HO6   single  0.850  0.020  0.980
 MK0  CAA  CAM   single  1.522  0.020  1.522
 MK0  CAA  HAA   single  0.970  0.020  1.090
 MK0  CAA  HAAA  single  0.970  0.020  1.090
 MK0  CAA  HAAB  single  0.970  0.020  1.090
 MK0  CAB  CBL   single  1.526  0.020  1.526
 MK0  CAB  HAB   single  0.970  0.020  1.090
 MK0  CAB  HABA  single  0.970  0.020  1.090
 MK0  CAB  HABB  single  0.970  0.020  1.090
 MK0  CAC  CBM   single  1.525  0.020  1.525
 MK0  CAC  HAC   single  0.970  0.020  1.090
 MK0  CAC  HACA  single  0.970  0.020  1.090
 MK0  CAC  HACB  single  0.970  0.020  1.090
 MK0  CAD  CBN   single  1.527  0.020  1.527
 MK0  CAD  HAD   single  0.970  0.020  1.090
 MK0  CAD  HADA  single  0.970  0.020  1.090
 MK0  CAD  HADB  single  0.970  0.020  1.090
 MK0  CAE  CBO   single  1.527  0.020  1.527
 MK0  CAE  HAE   single  0.970  0.020  1.090
 MK0  CAE  HAEA  single  0.970  0.020  1.090
 MK0  CAE  HAEB  single  0.970  0.020  1.090
 MK0  CAF  CBP   single  1.527  0.020  1.527
 MK0  CAF  HAF   single  0.970  0.020  1.090
 MK0  CAF  HAFA  single  0.970  0.020  1.090
 MK0  CAF  HAFB  single  0.970  0.020  1.090
 MK0  OAG  PBV   single  1.602  0.020  1.602
 MK0  OAL  PBV   double  1.474  0.020  1.474
 MK0  CAM  CAN   single  1.524  0.020  1.524
 MK0  CAM  HAM   single  0.970  0.020  1.090
 MK0  CAM  HAMA  single  0.970  0.020  1.090
 MK0  CAN  CAO   single  1.523  0.020  1.523
 MK0  CAN  HAN   single  0.970  0.020  1.090
 MK0  CAN  HANA  single  0.970  0.020  1.090
 MK0  CAO  CAP   single  1.524  0.020  1.524
 MK0  CAO  HAO   single  0.970  0.020  1.090
 MK0  CAO  HAOA  single  0.970  0.020  1.090
 MK0  CAP  CAQ   single  1.524  0.020  1.524
 MK0  CAP  HAP   single  0.970  0.020  1.090
 MK0  CAP  HAPA  single  0.970  0.020  1.090
 MK0  CAQ  CAY   single  1.525  0.020  1.525
 MK0  CAQ  HAQ   single  0.970  0.020  1.090
 MK0  CAQ  HAQA  single  0.970  0.020  1.090
 MK0  CAR  CAX   single  1.515  0.020  1.515
 MK0  CAR  CAZ   single  1.526  0.020  1.526
 MK0  CAR  HAR   single  0.970  0.020  1.090
 MK0  CAR  HARA  single  0.970  0.020  1.090
 MK0  CAS  CBA   single  1.525  0.020  1.525
 MK0  CAS  CBC   single  1.525  0.020  1.525
 MK0  CAS  HAS   single  0.970  0.020  1.090
 MK0  CAS  HASA  single  0.970  0.020  1.090
 MK0  CAT  CBB   single  1.525  0.020  1.525
 MK0  CAT  CBD   single  1.524  0.020  1.524
 MK0  CAT  HAT   single  0.970  0.020  1.090
 MK0  CAT  HATA  single  0.970  0.020  1.090
 MK0  CAU  CBE   single  1.525  0.020  1.525
 MK0  CAU  CBG   single  1.526  0.020  1.526
 MK0  CAU  HAU   single  0.970  0.020  1.090
 MK0  CAU  HAUA  single  0.970  0.020  1.090
 MK0  CAV  CBF   single  1.525  0.020  1.525
 MK0  CAV  CBH   single  1.525  0.020  1.525
 MK0  CAV  HAV   single  0.970  0.020  1.090
 MK0  CAV  HAVA  single  0.970  0.020  1.090
 MK0  CAX  OBI   single  1.442  0.020  1.442
 MK0  CAX  HAX   single  0.970  0.020  1.090
 MK0  CAX  HAXA  single  0.970  0.020  1.090
 MK0  CAY  CBL   single  1.531  0.020  1.531
 MK0  CAY  HAY   single  0.970  0.020  1.090
 MK0  CAY  HAYA  single  0.970  0.020  1.090
 MK0  CAZ  CBM   single  1.532  0.020  1.532
 MK0  CAZ  HAZ   single  0.970  0.020  1.090
 MK0  CAZ  HAZA  single  0.970  0.020  1.090
 MK0  CBA  CBL   single  1.531  0.020  1.531
 MK0  CBA  HBA   single  0.970  0.020  1.090
 MK0  CBA  HBAA  single  0.970  0.020  1.090
 MK0  CBB  CBM   single  1.531  0.020  1.531
 MK0  CBB  HBB   single  0.970  0.020  1.090
 MK0  CBB  HBBA  single  0.970  0.020  1.090
 MK0  CBC  CBN   single  1.531  0.020  1.531
 MK0  CBC  HBC   single  0.970  0.020  1.090
 MK0  CBC  HBCA  single  0.970  0.020  1.090
 MK0  CBD  CBO   single  1.532  0.020  1.532
 MK0  CBD  HBD   single  0.970  0.020  1.090
 MK0  CBD  HBDA  single  0.970  0.020  1.090
 MK0  CBE  CBN   single  1.532  0.020  1.532
 MK0  CBE  HBE   single  0.970  0.020  1.090
 MK0  CBE  HBEA  single  0.970  0.020  1.090
 MK0  CBF  CBO   single  1.531  0.020  1.531
 MK0  CBF  HBF   single  0.970  0.020  1.090
 MK0  CBF  HBFA  single  0.970  0.020  1.090
 MK0  CBG  CBP   single  1.530  0.020  1.530
 MK0  CBG  HBG   single  0.970  0.020  1.090
 MK0  CBG  HBGA  single  0.970  0.020  1.090
 MK0  CBH  CBP   single  1.530  0.020  1.530
 MK0  CBH  HBH   single  0.970  0.020  1.090
 MK0  CBH  HBHA  single  0.970  0.020  1.090
 MK0  OBI  PBV   single  1.580  0.020  1.580
 MK0  CBL  HBL   single  0.970  0.020  1.090
 MK0  CBM  HBM   single  0.970  0.020  1.090
 MK0  CBN  HBN   single  0.970  0.020  1.090
 MK0  CBO  HBO   single  0.970  0.020  1.090
 MK0  CBP  HBP   single  0.970  0.020  1.090
 MK0  OAG  H77   single  0.850  0.020  0.980

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
 MK0  H1    C1   O5    105.64  3.000
 MK0  H1    C1   C2    108.44  3.000
 MK0  O5    C1   C2    112.68  3.000
 MK0  H1    C1   O1    109.17  3.000
 MK0  O5    C1   O1    111.32  3.000
 MK0  C2    C1   O1    109.44  3.000
 MK0  PBV   O1   C1    122.04  3.000
 MK0  H2    C2   C3    105.96  3.000
 MK0  H2    C2   O2    111.12  3.000
 MK0  C3    C2   O2    113.74  3.000
 MK0  H2    C2   C1    104.60  3.000
 MK0  C3    C2   C1    113.39  3.000
 MK0  O2    C2   C1    107.67  3.000
 MK0  HO2   O2   C2    108.35  3.000
 MK0  H3    C3   C4    107.15  3.000
 MK0  H3    C3   O3    110.37  3.000
 MK0  C4    C3   O3    112.46  3.000
 MK0  H3    C3   C2    107.64  3.000
 MK0  C4    C3   C2    109.31  3.000
 MK0  O3    C3   C2    109.76  3.000
 MK0  HO3   O3   C3    108.39  3.000
 MK0  H4    C4   C5    108.04  3.000
 MK0  H4    C4   O4    110.63  3.000
 MK0  C5    C4   O4    111.26  3.000
 MK0  H4    C4   C3    108.59  3.000
 MK0  C5    C4   C3    112.50  3.000
 MK0  O4    C4   C3    105.80  3.000
 MK0  HO4   O4   C4    108.83  3.000
 MK0  H5    C5   C6    105.67  3.000
 MK0  H5    C5   O5    103.69  3.000
 MK0  C6    C5   O5    112.27  3.000
 MK0  H5    C5   C4    107.51  3.000
 MK0  C6    C5   C4    114.60  3.000
 MK0  O5    C5   C4    112.16  3.000
 MK0  C5    O5   C1    119.28  3.000
 MK0  H6A   C6   H6    107.62  3.000
 MK0  H6A   C6   O6    111.43  3.000
 MK0  H6    C6   O6    111.34  3.000
 MK0  H6A   C6   C5    108.05  3.000
 MK0  H6    C6   C5    111.72  3.000
 MK0  O6    C6   C5    106.68  3.000
 MK0  HO6   O6   C6    108.21  3.000
 MK0  HAAB  CAA  HAAA  107.47  3.000
 MK0  HAAB  CAA  HAA   107.62  3.000
 MK0  HAAA  CAA  HAA   107.61  3.000
 MK0  HAAB  CAA  CAM   111.16  3.000
 MK0  HAAA  CAA  CAM   111.15  3.000
 MK0  HAA   CAA  CAM   111.64  3.000
 MK0  HABB  CAB  HABA  107.58  3.000
 MK0  HABB  CAB  HAB   106.93  3.000
 MK0  HABA  CAB  HAB   107.63  3.000
 MK0  HABB  CAB  CBL   111.91  3.000
 MK0  HABA  CAB  CBL   110.59  3.000
 MK0  HAB   CAB  CBL   111.97  3.000
 MK0  HACB  CAC  HACA  107.54  3.000
 MK0  HACB  CAC  HAC   107.64  3.000
 MK0  HACA  CAC  HAC   107.39  3.000
 MK0  HACB  CAC  CBM   110.74  3.000
 MK0  HACA  CAC  CBM   112.12  3.000
 MK0  HAC   CAC  CBM   111.20  3.000
 MK0  HADB  CAD  HADA  107.56  3.000
 MK0  HADB  CAD  HAD   107.37  3.000
 MK0  HADA  CAD  HAD   107.62  3.000
 MK0  HADB  CAD  CBN   112.26  3.000
 MK0  HADA  CAD  CBN   110.67  3.000
 MK0  HAD   CAD  CBN   111.15  3.000
 MK0  HAEB  CAE  HAEA  107.62  3.000
 MK0  HAEB  CAE  HAE   107.55  3.000
 MK0  HAEA  CAE  HAE   107.06  3.000
 MK0  HAEB  CAE  CBO   110.99  3.000
 MK0  HAEA  CAE  CBO   112.44  3.000
 MK0  HAE   CAE  CBO   110.95  3.000
 MK0  HAFB  CAF  HAFA  107.61  3.000
 MK0  HAFB  CAF  HAF   107.28  3.000
 MK0  HAFA  CAF  HAF   107.58  3.000
 MK0  HAFB  CAF  CBP   112.41  3.000
 MK0  HAFA  CAF  CBP   110.76  3.000
 MK0  HAF   CAF  CBP   110.97  3.000
 MK0  H77   OAG  PBV   114.85  3.000
 MK0  HAMA  CAM  HAM   106.04  3.000
 MK0  HAMA  CAM  CAN   109.26  3.000
 MK0  HAM   CAM  CAN   109.28  3.000
 MK0  HAMA  CAM  CAA   109.60  3.000
 MK0  HAM   CAM  CAA   109.59  3.000
 MK0  CAN   CAM  CAA   112.84  3.000
 MK0  HANA  CAN  HAN   106.00  3.000
 MK0  HANA  CAN  CAO   109.32  3.000
 MK0  HAN   CAN  CAO   109.38  3.000
 MK0  HANA  CAN  CAM   109.21  3.000
 MK0  HAN   CAN  CAM   109.25  3.000
 MK0  CAO   CAN  CAM   113.41  3.000
 MK0  HAOA  CAO  HAO   106.04  3.000
 MK0  HAOA  CAO  CAP   109.31  3.000
 MK0  HAO   CAO  CAP   109.35  3.000
 MK0  HAOA  CAO  CAN   109.38  3.000
 MK0  HAO   CAO  CAN   109.31  3.000
 MK0  CAP   CAO  CAN   113.20  3.000
 MK0  HAPA  CAP  HAP   106.01  3.000
 MK0  HAPA  CAP  CAQ   109.24  3.000
 MK0  HAP   CAP  CAQ   109.39  3.000
 MK0  HAPA  CAP  CAO   109.24  3.000
 MK0  HAP   CAP  CAO   109.29  3.000
 MK0  CAQ   CAP  CAO   113.41  3.000
 MK0  HARA  CAR  HAR   107.24  3.000
 MK0  HARA  CAR  CAZ   111.12  3.000
 MK0  HAR   CAR  CAZ   108.39  3.000
 MK0  HARA  CAR  CAX   109.80  3.000
 MK0  HAR   CAR  CAX   109.28  3.000
 MK0  CAZ   CAR  CAX   110.91  3.000
 MK0  HAXA  CAX  HAX   107.17  3.000
 MK0  HAXA  CAX  OBI   106.25  3.000
 MK0  HAX   CAX  OBI   110.67  3.000
 MK0  HAXA  CAX  CAR   111.20  3.000
 MK0  HAX   CAX  CAR   110.32  3.000
 MK0  OBI   CAX  CAR   111.10  3.000
 MK0  HAYA  CAY  HAY   105.91  3.000
 MK0  HAYA  CAY  CBL   108.92  3.000
 MK0  HAY   CAY  CBL   108.53  3.000
 MK0  HAYA  CAY  CAQ   109.34  3.000
 MK0  HAY   CAY  CAQ   108.31  3.000
 MK0  CBL   CAY  CAQ   115.41  3.000
 MK0  HAZA  CAZ  HAZ   105.84  3.000
 MK0  HAZA  CAZ  CBM   109.66  3.000
 MK0  HAZ   CAZ  CBM   109.30  3.000
 MK0  HAZA  CAZ  CAR   107.83  3.000
 MK0  HAZ   CAZ  CAR   110.42  3.000
 MK0  CBM   CAZ  CAR   113.50  3.000
 MK0  HBAA  CBA  HBA   105.85  3.000
 MK0  HBAA  CBA  CBL   108.29  3.000
 MK0  HBA   CBA  CBL   108.98  3.000
 MK0  HBAA  CBA  CAS   108.54  3.000
 MK0  HBA   CBA  CAS   109.35  3.000
 MK0  CBL   CBA  CAS   115.39  3.000
 MK0  HBBA  CBB  HBB   106.01  3.000
 MK0  HBBA  CBB  CBM   108.86  3.000
 MK0  HBB   CBB  CBM   109.45  3.000
 MK0  HBBA  CBB  CAT   108.48  3.000
 MK0  HBB   CBB  CAT   109.93  3.000
 MK0  CBM   CBB  CAT   113.82  3.000
 MK0  HBCA  CBC  HBC   105.84  3.000
 MK0  HBCA  CBC  CBN   108.74  3.000
 MK0  HBC   CBC  CBN   109.57  3.000
 MK0  HBCA  CBC  CAS   109.51  3.000
 MK0  HBC   CBC  CAS   107.90  3.000
 MK0  CBN   CBC  CAS   114.90  3.000
 MK0  HBDA  CBD  HBD   105.95  3.000
 MK0  HBDA  CBD  CBO   109.44  3.000
 MK0  HBD   CBD  CBO   108.87  3.000
 MK0  HBDA  CBD  CAT   108.50  3.000
 MK0  HBD   CBD  CAT   109.31  3.000
 MK0  CBO   CBD  CAT   114.43  3.000
 MK0  HBEA  CBE  HBE   105.90  3.000
 MK0  HBEA  CBE  CBN   109.10  3.000
 MK0  HBE   CBE  CBN   108.71  3.000
 MK0  HBEA  CBE  CAU   109.72  3.000
 MK0  HBE   CBE  CAU   108.37  3.000
 MK0  CBN   CBE  CAU   114.66  3.000
 MK0  HBFA  CBF  HBF   105.73  3.000
 MK0  HBFA  CBF  CBO   108.80  3.000
 MK0  HBF   CBF  CBO   108.93  3.000
 MK0  HBFA  CBF  CAV   108.11  3.000
 MK0  HBF   CBF  CAV   109.68  3.000
 MK0  CBO   CBF  CAV   115.16  3.000
 MK0  HBGA  CBG  HBG   105.94  3.000
 MK0  HBGA  CBG  CBP   109.01  3.000
 MK0  HBG   CBG  CBP   109.29  3.000
 MK0  HBGA  CBG  CAU   109.57  3.000
 MK0  HBG   CBG  CAU   108.18  3.000
 MK0  CBP   CBG  CAU   114.51  3.000
 MK0  HBHA  CBH  HBH   105.77  3.000
 MK0  HBHA  CBH  CBP   109.14  3.000
 MK0  HBH   CBH  CBP   108.13  3.000
 MK0  HBHA  CBH  CAV   109.32  3.000
 MK0  HBH   CBH  CAV   108.52  3.000
 MK0  CBP   CBH  CAV   115.52  3.000
 MK0  PBV   OBI  CAX   123.40  3.000
 MK0  HBL   CBL  CBA   107.59  3.000
 MK0  HBL   CBL  CAY   107.83  3.000
 MK0  CBA   CBL  CAY   109.65  3.000
 MK0  HBL   CBL  CAB   108.19  3.000
 MK0  CBA   CBL  CAB   111.79  3.000
 MK0  CAY   CBL  CAB   111.62  3.000
 MK0  HBM   CBM  CBB   107.26  3.000
 MK0  HBM   CBM  CAZ   107.76  3.000
 MK0  CBB   CBM  CAZ   111.72  3.000
 MK0  HBM   CBM  CAC   107.92  3.000
 MK0  CBB   CBM  CAC   110.79  3.000
 MK0  CAZ   CBM  CAC   111.19  3.000
 MK0  HBN   CBN  CBE   107.54  3.000
 MK0  HBN   CBN  CBC   107.93  3.000
 MK0  CBE   CBN  CBC   111.70  3.000
 MK0  HBN   CBN  CAD   108.06  3.000
 MK0  CBE   CBN  CAD   110.10  3.000
 MK0  CBC   CBN  CAD   111.33  3.000
 MK0  HBO   CBO  CBF   107.82  3.000
 MK0  HBO   CBO  CBD   107.95  3.000
 MK0  CBF   CBO  CBD   111.45  3.000
 MK0  HBO   CBO  CAE   107.71  3.000
 MK0  CBF   CBO  CAE   109.94  3.000
 MK0  CBD   CBO  CAE   111.80  3.000
 MK0  HBP   CBP  CBH   107.54  3.000
 MK0  HBP   CBP  CBG   107.69  3.000
 MK0  CBH   CBP  CBG   112.00  3.000
 MK0  HBP   CBP  CAF   107.97  3.000
 MK0  CBH   CBP  CAF   109.53  3.000
 MK0  CBG   CBP  CAF   111.91  3.000
 MK0  OBI   PBV  OAL   113.70  3.000
 MK0  OBI   PBV  OAG   102.50  3.000
 MK0  OAL   PBV  OAG   115.57  3.000
 MK0  OBI   PBV  O1    102.26  3.000
 MK0  OAL   PBV  O1    115.16  3.000
 MK0  OAG   PBV  O1    106.04  3.000
 MK0  HATA  CAT  HAT   106.07  3.000
 MK0  HATA  CAT  CBD   109.74  3.000
 MK0  HAT   CAT  CBD   108.82  3.000
 MK0  HATA  CAT  CBB   108.20  3.000
 MK0  HAT   CAT  CBB   110.36  3.000
 MK0  CBD   CAT  CBB   113.38  3.000
 MK0  HAVA  CAV  HAV   106.08  3.000
 MK0  HAVA  CAV  CBH   109.41  3.000
 MK0  HAV   CAV  CBH   109.95  3.000
 MK0  HAVA  CAV  CBF   109.04  3.000
 MK0  HAV   CAV  CBF   110.24  3.000
 MK0  CBH   CAV  CBF   111.94  3.000
 MK0  HAUA  CAU  HAU   106.06  3.000
 MK0  HAUA  CAU  CBG   108.71  3.000
 MK0  HAU   CAU  CBG   110.17  3.000
 MK0  HAUA  CAU  CBE   110.32  3.000
 MK0  HAU   CAU  CBE   108.63  3.000
 MK0  CBG   CAU  CBE   112.75  3.000
 MK0  HASA  CAS  HAS   106.17  3.000
 MK0  HASA  CAS  CBC   109.01  3.000
 MK0  HAS   CAS  CBC   110.11  3.000
 MK0  HASA  CAS  CBA   109.30  3.000
 MK0  HAS   CAS  CBA   109.88  3.000
 MK0  CBC   CAS  CBA   112.18  3.000
 MK0  HAQA  CAQ  HAQ   106.14  3.000
 MK0  HAQA  CAQ  CAY   109.24  3.000
 MK0  HAQ   CAQ  CAY   110.45  3.000
 MK0  HAQA  CAQ  CAP   109.38  3.000
 MK0  HAQ   CAQ  CAP   108.85  3.000
 MK0  CAY   CAQ  CAP   112.58  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
 MK0  Var_01  OAG   PBV  O1   C1     75.60  30.0  3
 MK0  Var_02  OAL   PBV  O1   C1    -53.54  30.0  3
 MK0  Var_03  OBI   PBV  O1   C1   -177.36  30.0  3
 MK0  Var_04  CAX   OBI  PBV  O1    -49.16  30.0  1
 MK0  Var_05  CAO   CAN  CAM  CAA   179.73  30.0  3
 MK0  Var_06  CAX   OBI  PBV  OAG    60.59  30.0  1
 MK0  Var_07  CAX   OBI  PBV  OAL  -173.94  30.0  1
 MK0  Var_08  CAP   CAO  CAN  CAM   179.84  30.0  3
 MK0  Var_09  CAQ   CAP  CAO  CAN   179.34  30.0  3
 MK0  Var_10  CAY   CAQ  CAP  CAO   179.60  30.0  3
 MK0  Var_11  CBL   CAY  CAQ  CAP  -176.95  30.0  3
 MK0  Var_12  PBV   OBI  CAX  CAR   104.56  30.0  3
 MK0  Var_13  CBM   CAZ  CAR  CAX   175.90  30.0  3
 MK0  Var_14  OBI   CAX  CAR  CAZ  -170.70  30.0  3
 MK0  Var_15  CBN   CBC  CAS  CBA  -178.78  30.0  3
 MK0  Var_16  CBO   CBD  CAT  CBB   173.90  30.0  3
 MK0  Var_17  CBL   CBA  CAS  CBC   172.77  30.0  3
 MK0  Var_18  CBM   CBB  CAT  CBD   177.84  30.0  3
 MK0  Var_19  CBP   CBG  CAU  CBE  -173.77  30.0  3
 MK0  Var_20  CBP   CBH  CAV  CBF  -168.72  30.0  3
 MK0  Var_21  CBN   CBE  CAU  CBG  -177.15  30.0  3
 MK0  Var_22  CBO   CBF  CAV  CBH  -179.13  30.0  3
 MK0  Var_23  HAN   CAN  CAM  CAA   -57.98  30.0  3
 MK0  Var_24  HANA  CAN  CAM  CAA    57.55  30.0  3
 MK0  Var_25  HAO   CAO  CAN  CAM   -58.01  30.0  3
 MK0  Var_26  HAOA  CAO  CAN  CAM    57.69  30.0  3
 MK0  Var_27  HAA   CAA  CAM  CAN  -179.86  30.0  3
 MK0  Var_28  HAAA  CAA  CAM  CAN   -59.70  30.0  3
 MK0  Var_29  HAAB  CAA  CAM  CAN    59.96  30.0  3
 MK0  Var_30  HAP   CAP  CAO  CAN   -58.33  30.0  3
 MK0  Var_31  HAPA  CAP  CAO  CAN    57.24  30.0  3
 MK0  Var_32  HAM   CAM  CAN  CAO    57.54  30.0  1
 MK0  Var_33  HAMA  CAM  CAN  CAO   -58.08  30.0  1
 MK0  Var_34  HAQ   CAQ  CAP  CAO   -57.60  30.0  3
 MK0  Var_35  HAQA  CAQ  CAP  CAO    57.96  30.0  3
 MK0  Var_36  HAN   CAN  CAO  CAP    57.62  30.0  1
 MK0  Var_37  HANA  CAN  CAO  CAP   -58.04  30.0  1
 MK0  Var_38  HAY   CAY  CAQ  CAP   -55.09  30.0  3
 MK0  Var_39  HAYA  CAY  CAQ  CAP    59.88  30.0  3
 MK0  Var_40  HAO   CAO  CAP  CAQ    57.22  30.0  1
 MK0  Var_41  HAOA  CAO  CAP  CAQ   -58.46  30.0  1
 MK0  Var_42  HAZ   CAZ  CAR  CAX   -60.98  30.0  3
 MK0  Var_43  HAZA  CAZ  CAR  CAX    54.21  30.0  3
 MK0  Var_44  HAP   CAP  CAQ  CAY    57.32  30.0  2
 MK0  Var_45  HAPA  CAP  CAQ  CAY   -58.30  30.0  2
 MK0  Var_46  HAX   CAX  CAR  CAZ   -47.59  30.0  3
 MK0  Var_47  HAXA  CAX  CAR  CAZ    71.17  30.0  3
 MK0  Var_48  HBC   CBC  CAS  CBA   -56.22  30.0  3
 MK0  Var_49  HBCA  CBC  CAS  CBA    58.53  30.0  3
 MK0  Var_50  HBD   CBD  CAT  CBB   -63.73  30.0  3
 MK0  Var_51  HBDA  CBD  CAT  CBB    51.38  30.0  3
 MK0  Var_52  HBA   CBA  CAS  CBC   -63.98  30.0  3
 MK0  Var_53  HBAA  CBA  CAS  CBC    51.06  30.0  3
 MK0  Var_54  HBB   CBB  CAT  CBD   -58.99  30.0  3
 MK0  Var_55  HBBA  CBB  CAT  CBD    56.50  30.0  3
 MK0  Var_56  HBG   CBG  CAU  CBE   -51.64  30.0  3
 MK0  Var_57  HBGA  CBG  CAU  CBE    63.42  30.0  3
 MK0  Var_58  HBH   CBH  CAV  CBF   -47.15  30.0  3
 MK0  Var_59  HBHA  CBH  CAV  CBF    67.76  30.0  3
 MK0  Var_60  HBE   CBE  CAU  CBG   -55.52  30.0  3
 MK0  Var_61  HBEA  CBE  CAU  CBG    59.68  30.0  3
 MK0  Var_62  HBF   CBF  CAV  CBH   -55.85  30.0  3
 MK0  Var_63  HBFA  CBF  CAV  CBH    58.98  30.0  3
 MK0  Var_64  HAR   CAR  CAX  OBI   -51.26  30.0  2
 MK0  Var_65  HARA  CAR  CAX  OBI    66.11  30.0  2
 MK0  Var_66  HAQ   CAQ  CAY  CBL    61.15  30.0  1
 MK0  Var_67  HAQA  CAQ  CAY  CBL   -55.23  30.0  1
 MK0  Var_68  HAS   CAS  CBA  CBL   -64.40  30.0  2
 MK0  Var_69  HASA  CAS  CBA  CBL    51.74  30.0  2
 MK0  Var_70  HAR   CAR  CAZ  CBM    55.93  30.0  2
 MK0  Var_71  HARA  CAR  CAZ  CBM   -61.68  30.0  2
 MK0  Var_72  HAT   CAT  CBB  CBM   -59.79  30.0  1
 MK0  Var_73  HATA  CAT  CBB  CBM    55.86  30.0  1
 MK0  Var_74  HAS   CAS  CBC  CBN    58.51  30.0  2
 MK0  Var_75  HASA  CAS  CBC  CBN   -57.58  30.0  2
 MK0  Var_76  HAU   CAU  CBE  CBN   -54.75  30.0  1
 MK0  Var_77  HAUA  CAU  CBE  CBN    61.10  30.0  1
 MK0  Var_78  HAT   CAT  CBD  CBO    50.67  30.0  1
 MK0  Var_79  HATA  CAT  CBD  CBO   -64.99  30.0  1
 MK0  Var_80  HAV   CAV  CBF  CBO   -56.41  30.0  1
 MK0  Var_81  HAVA  CAV  CBF  CBO    59.67  30.0  1
 MK0  Var_82  HAU   CAU  CBG  CBP    64.70  30.0  1
 MK0  Var_83  HAUA  CAU  CBG  CBP   -51.12  30.0  1
 MK0  Var_84  HAV   CAV  CBH  CBP    68.40  30.0  2
 MK0  Var_85  HAVA  CAV  CBH  CBP   -47.72  30.0  2
 MK0  Var_86  HAX   CAX  OBI  PBV   -18.34  30.0  1
 MK0  Var_87  HAXA  CAX  OBI  PBV  -134.36  30.0  1

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
 MK0  chir_01  C1   O1   C2   O5   negativ
 MK0  chir_02  C2   O2   C1   C3   positiv
 MK0  chir_03  C3   O3   C2   C4   positiv
 MK0  chir_04  C4   O4   C5   C3   positiv
 MK0  chir_05  C5   O5   C4   C6   negativ
 MK0  chir_06  CBL  CAB  CAY  CBA  negativ
 MK0  chir_07  CBM  CAC  CAZ  CBB  positiv
 MK0  chir_08  CBN  CAD  CBC  CBE  negativ
 MK0  chir_09  CBO  CAE  CBD  CBF  positiv
 MK0  chir_10  CBP  CBH  CBG  CAF  positiv
 MK0  chir_11  PBV  OAG  OAL  OBI  both

