# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 02:00:38 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: 7-deoxy-L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)[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
 2M6  2M6  7-deoxy-L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranose  ligand  90  46  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2M6
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
 2M6  C1    C  CH1   0   0.239   4.4335  -0.1605  -0.8279
 2M6  O1    O  O2    0  -0.503   3.7930  -0.7718   0.2447
 2M6  C2    C  CH1   0  -0.022   5.8447   0.2103  -0.3590
 2M6  O2    O  OH1   0  -0.668   6.6214   0.6578  -1.4401
 2M6  C3    C  CH1   0  -0.003   5.7511   1.3372   0.6661
 2M6  O3    O  OH1   0  -0.674   7.0181   1.8079   1.0645
 2M6  C4    C  CH1   0   0.046   4.9772   2.5165   0.0867
 2M6  O4    O  OH1   0  -0.679   4.7588   3.5089   1.0621
 2M6  C5    C  CH1   0  -0.004   3.6052   2.0383  -0.3893
 2M6  O5    O  O2    0  -0.510   3.7489   0.9635  -1.3060
 2M6  C6    C  CH1   0   0.005   2.8002   3.1321  -1.0918
 2M6  O6    O  OH1   0  -0.668   3.4734   3.6365  -2.2258
 2M6  CAL   C  CH1   0   0.009  -3.6101   2.0384  -0.7601
 2M6  CAM   C  CH1   0   0.020  -3.6071   0.6204  -0.2072
 2M6  CAN   C  CH1   0  -0.017  -5.0129   0.0328  -0.1976
 2M6  CAO   C  CH1   0   0.226  -5.9505   0.9774   0.5584
 2M6  OAP   O  O2    0  -0.500  -5.9097   2.2672   0.0157
 2M6  CAQ   C  CH1   0  -0.011  -4.6350   2.8873   0.0063
 2M6  CAR   C  CH2   0  -0.161  -4.8027   4.2505  -0.6291
 2M6  OAS   O  O2    0  -0.507  -2.7340  -0.1630  -0.9889
 2M6  OAT   O  OH1   0  -0.671  -5.4313  -0.1084  -1.5322
 2M6  CAU   C  CH1   0  -0.003  -1.7753  -3.4540  -1.5420
 2M6  CAV   C  CH1   0   0.023  -1.1913  -2.2535  -2.2810
 2M6  CAW   C  CH1   0  -0.031  -0.6613  -1.2303  -1.2894
 2M6  CAX   C  CH1   0   0.231  -1.7593  -0.8640  -0.2873
 2M6  OAY   O  O2    0  -0.497  -2.2714  -2.0044   0.3383
 2M6  CAZ   C  CH1   0  -0.014  -2.8257  -2.9775  -0.5313
 2M6  CBA   C  CH2   0  -0.163  -3.3310  -4.1098   0.3348
 2M6  OBC   O  OH1   0  -0.669  -0.1506  -2.6208  -3.1484
 2M6  OBD   O  OH1   0  -0.665  -4.3546  -3.6238   1.1702
 2M6  OBE   O  O2    0  -0.504   0.4512  -1.7960  -0.6299
 2M6  OBF   O  OH1   0  -0.671  -5.6350   5.0424   0.1844
 2M6  CBH   C  CH1   0  -0.001   2.2164  -1.8545   2.3939
 2M6  CBI   C  CH1   0   0.019   2.6236  -2.6203   1.1375
 2M6  CBJ   C  CH1   0  -0.023   2.7368  -1.6620  -0.0380
 2M6  CBK   C  CH1   0   0.251   1.4221  -0.8944  -0.2020
 2M6  OBL   O  O2    0  -0.489   1.0806  -0.2386   0.9804
 2M6  CBM   C  CH1   0  -0.019   0.9263  -1.0707   2.1201
 2M6  CBN   C  CH2   0  -0.159   0.5522  -0.1724   3.2781
 2M6  OBP   O  OH1   0  -0.669   3.8486  -3.2864   1.2936
 2M6  OBQ   O  OH1   0  -0.659  -0.7179   0.3837   3.0388
 2M6  OBS   O  OH1   0  -0.668  -5.5888   0.9417   1.9028
 2M6  CBT   C  CH3   0  -0.700   1.3814   2.6877  -1.4253
 2M6  H1    H  HCH1  0   0.241   4.4877  -0.8475  -1.6838
 2M6  H2    H  HCH1  0   0.230   6.2900  -0.6769   0.1116
 2M6  HO2   H  HOH1  0   0.455   6.7992  -0.0885  -2.0210
 2M6  H3    H  HCH1  0   0.228   5.1901   0.9605   1.5321
 2M6  HO3   H  HOH1  0   0.456   7.3629   1.2265   1.7486
 2M6  H4    H  HCH1  0   0.212   5.5324   2.9228  -0.7693
 2M6  HO4   H  HOH1  0   0.451   5.6181   3.7890   1.3940
 2M6  H5    H  HCH1  0   0.228   3.0301   1.7161   0.4903
 2M6  H6    H  HCH1  0   0.239   2.7332   3.9670  -0.3905
 2M6  HO6   H  HOH1  0   0.441   3.5908   2.9130  -2.8512
 2M6  HAL   H  HCH1  0   0.228  -3.8949   2.0064  -1.8199
 2M6  HAM   H  HCH1  0   0.233  -3.2516   0.6636   0.8311
 2M6  HAN   H  HCH1  0   0.239  -4.9995  -0.9354   0.3196
 2M6  HAO   H  HCH1  0   0.234  -6.9896   0.6514   0.4196
 2M6  HAQ   H  HCH1  0   0.218  -4.2643   3.0224   1.0329
 2M6  HAR   H  HCH2  0   0.201  -3.8101   4.7014  -0.7448
 2M6  HARA  H  HCH2  0   0.196  -5.2171   4.1252  -1.6396
 2M6  HOAT  H  HOH1  0   0.455  -6.2445  -0.6223  -1.5455
 2M6  HAU   H  HCH1  0   0.227  -0.9675  -3.9667  -1.0035
 2M6  HAV   H  HCH1  0   0.223  -2.0092  -1.7739  -2.8396
 2M6  HAW   H  HCH1  0   0.241  -0.3597  -0.3176  -1.8222
 2M6  HAX   H  HCH1  0   0.272  -1.3513  -0.2485   0.5199
 2M6  HAZ   H  HCH1  0   0.225  -3.6762  -2.5563  -1.0865
 2M6  HBA   H  HCH2  0   0.199  -3.6966  -4.9119  -0.3174
 2M6  HBAA  H  HCH2  0   0.197  -2.4909  -4.5208   0.9125
 2M6  HOBC  H  HOH1  0   0.449  -0.5164  -3.2324  -3.7957
 2M6  HOBD  H  HOH1  0   0.456  -4.6769  -4.3566   1.7026
 2M6  HOBF  H  HOH1  0   0.456  -5.6794   5.9208  -0.2036
 2M6  HBH   H  HCH1  0   0.229   3.0169  -1.1511   2.6578
 2M6  HBI   H  HCH1  0   0.223   1.8190  -3.3351   0.9075
 2M6  HBJ   H  HCH1  0   0.251   2.9429  -2.2203  -0.9613
 2M6  HBK   H  HCH1  0   0.252   1.5463  -0.1026  -0.9463
 2M6  HBM   H  HCH1  0   0.226   0.1130  -1.7930   1.9594
 2M6  HBN   H  HCH2  0   0.196   0.5573  -0.7707   4.1972
 2M6  HBNA  H  HCH2  0   0.198   1.3257   0.5998   3.3914
 2M6  HOBP  H  HOH1  0   0.449   3.7576  -3.8970   2.0325
 2M6  HOBQ  H  HOH1  0   0.455  -0.9376   0.9556   3.7796
 2M6  HBT   H  HCH3  0   0.233   0.8598   2.3367  -0.5340
 2M6  HBTA  H  HCH3  0   0.241   0.8113   3.5228  -1.8340
 2M6  HBTB  H  HCH3  0   0.224   1.3645   1.8815  -2.1608
 2M6  H44   H  HOH1  0   0.462  -6.2621   1.3935   2.4229
 2M6  OBO   O  OH1   0  -0.675   2.0232  -2.8071   3.4186
 2M6  OBB   O  OH1   0  -0.676  -2.3506  -4.3036  -2.5133
 2M6  OBG   O  OH1   0  -0.661  -2.3139   2.5669  -0.5976
 2M6  HOBB  H  HOH1  0   0.460  -2.2463  -5.2176  -2.2365
 2M6  HOBG  H  HOH1  0   0.456  -2.0955   3.1024  -1.3635
 2M6  HOBO  H  HOH1  0   0.460   2.2630  -2.4160   4.2627

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
 2M6  C1   O1    single  1.391  0.020  1.391
 2M6  C1   C2    single  1.533  0.020  1.533
 2M6  C1   O5    single  1.400  0.020  1.400
 2M6  C1   H1    single  0.970  0.020  1.090
 2M6  O1   CBJ   single  1.410  0.020  1.410
 2M6  C2   O2    single  1.404  0.020  1.404
 2M6  C2   C3    single  1.526  0.020  1.526
 2M6  C2   H2    single  0.970  0.020  1.090
 2M6  O2   HO2   single  0.850  0.020  0.980
 2M6  C3   O3    single  1.409  0.020  1.409
 2M6  C3   C4    single  1.525  0.020  1.525
 2M6  C3   H3    single  0.970  0.020  1.090
 2M6  O3   HO3   single  0.850  0.020  0.980
 2M6  C4   O4    single  1.409  0.020  1.409
 2M6  C4   C5    single  1.529  0.020  1.529
 2M6  C4   H4    single  0.970  0.020  1.090
 2M6  O4   HO4   single  0.850  0.020  0.980
 2M6  C5   O5    single  1.420  0.020  1.420
 2M6  C5   C6    single  1.529  0.020  1.529
 2M6  C5   H5    single  0.970  0.020  1.090
 2M6  C6   O6    single  1.412  0.020  1.412
 2M6  C6   CBT   single  1.524  0.020  1.524
 2M6  C6   H6    single  0.970  0.020  1.090
 2M6  O6   HO6   single  0.850  0.020  0.980
 2M6  CAL  CAM   single  1.522  0.020  1.522
 2M6  CAL  CAQ   single  1.536  0.020  1.536
 2M6  CAL  OBG   single  1.409  0.020  1.409
 2M6  CAL  HAL   single  0.970  0.020  1.090
 2M6  CAM  CAN   single  1.524  0.020  1.524
 2M6  CAM  OAS   single  1.410  0.020  1.410
 2M6  CAM  HAM   single  0.970  0.020  1.090
 2M6  CAN  CAO   single  1.531  0.020  1.531
 2M6  CAN  OAT   single  1.406  0.020  1.406
 2M6  CAN  HAN   single  0.970  0.020  1.090
 2M6  CAO  OAP   single  1.400  0.020  1.400
 2M6  CAO  OBS   single  1.393  0.020  1.393
 2M6  CAO  HAO   single  0.970  0.020  1.090
 2M6  OAP  CAQ   single  1.417  0.020  1.417
 2M6  CAQ  CAR   single  1.513  0.020  1.513
 2M6  CAQ  HAQ   single  0.970  0.020  1.090
 2M6  CAR  OBF   single  1.408  0.020  1.408
 2M6  CAR  HAR   single  0.970  0.020  1.090
 2M6  CAR  HARA  single  0.970  0.020  1.090
 2M6  OAS  CAX   single  1.391  0.020  1.391
 2M6  OAT  HOAT  single  0.850  0.020  0.980
 2M6  CAU  CAV   single  1.526  0.020  1.526
 2M6  CAU  CAZ   single  1.534  0.020  1.534
 2M6  CAU  OBB   single  1.413  0.020  1.413
 2M6  CAU  HAU   single  0.970  0.020  1.090
 2M6  CAV  CAW   single  1.520  0.020  1.520
 2M6  CAV  OBC   single  1.404  0.020  1.404
 2M6  CAV  HAV   single  0.970  0.020  1.090
 2M6  CAW  CAX   single  1.531  0.020  1.531
 2M6  CAW  OBE   single  1.412  0.020  1.412
 2M6  CAW  HAW   single  0.970  0.020  1.090
 2M6  CAX  OAY   single  1.398  0.020  1.398
 2M6  CAX  HAX   single  0.970  0.020  1.090
 2M6  OAY  CAZ   single  1.418  0.020  1.418
 2M6  CAZ  CBA   single  1.512  0.020  1.512
 2M6  CAZ  HAZ   single  0.970  0.020  1.090
 2M6  CBA  OBD   single  1.408  0.020  1.408
 2M6  CBA  HBA   single  0.970  0.020  1.090
 2M6  CBA  HBAA  single  0.970  0.020  1.090
 2M6  OBB  HOBB  single  0.850  0.020  0.980
 2M6  OBC  HOBC  single  0.850  0.020  0.980
 2M6  OBD  HOBD  single  0.850  0.020  0.980
 2M6  OBE  CBK   single  1.392  0.020  1.392
 2M6  OBF  HOBF  single  0.850  0.020  0.980
 2M6  OBG  HOBG  single  0.850  0.020  0.980
 2M6  CBH  CBI   single  1.527  0.020  1.527
 2M6  CBH  CBM   single  1.534  0.020  1.534
 2M6  CBH  OBO   single  1.412  0.020  1.412
 2M6  CBH  HBH   single  0.970  0.020  1.090
 2M6  CBI  CBJ   single  1.521  0.020  1.521
 2M6  CBI  OBP   single  1.403  0.020  1.403
 2M6  CBI  HBI   single  0.970  0.020  1.090
 2M6  CBJ  CBK   single  1.531  0.020  1.531
 2M6  CBJ  HBJ   single  0.970  0.020  1.090
 2M6  CBK  OBL   single  1.395  0.020  1.395
 2M6  CBK  HBK   single  0.970  0.020  1.090
 2M6  OBL  CBM   single  1.420  0.020  1.420
 2M6  CBM  CBN   single  1.513  0.020  1.513
 2M6  CBM  HBM   single  0.970  0.020  1.090
 2M6  CBN  OBQ   single  1.407  0.020  1.407
 2M6  CBN  HBN   single  0.970  0.020  1.090
 2M6  CBN  HBNA  single  0.970  0.020  1.090
 2M6  OBO  HOBO  single  0.850  0.020  0.980
 2M6  OBP  HOBP  single  0.850  0.020  0.980
 2M6  OBQ  HOBQ  single  0.850  0.020  0.980
 2M6  CBT  HBT   single  0.970  0.020  1.090
 2M6  CBT  HBTA  single  0.970  0.020  1.090
 2M6  CBT  HBTB  single  0.970  0.020  1.090
 2M6  OBS  H44   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
 2M6  H1    C1   O5    105.07  3.000
 2M6  H1    C1   C2    110.13  3.000
 2M6  O5    C1   C2    111.12  3.000
 2M6  H1    C1   O1    110.41  3.000
 2M6  O5    C1   O1    113.02  3.000
 2M6  C2    C1   O1    107.12  3.000
 2M6  CBJ   O1   C1    117.89  3.000
 2M6  H2    C2   C3    109.47  3.000
 2M6  H2    C2   O2    111.28  3.000
 2M6  C3    C2   O2    108.40  3.000
 2M6  H2    C2   C1    107.99  3.000
 2M6  C3    C2   C1    109.13  3.000
 2M6  O2    C2   C1    110.54  3.000
 2M6  HO2   O2   C2    108.65  3.000
 2M6  H3    C3   C4    107.79  3.000
 2M6  H3    C3   O3    110.54  3.000
 2M6  C4    C3   O3    107.78  3.000
 2M6  H3    C3   C2    107.92  3.000
 2M6  C4    C3   C2    110.30  3.000
 2M6  O3    C3   C2    112.42  3.000
 2M6  HO3   O3   C3    108.76  3.000
 2M6  H4    C4   C5    109.07  3.000
 2M6  H4    C4   O4    110.95  3.000
 2M6  C5    C4   O4    107.27  3.000
 2M6  H4    C4   C3    109.01  3.000
 2M6  C5    C4   C3    109.38  3.000
 2M6  O4    C4   C3    111.13  3.000
 2M6  HO4   O4   C4    107.77  3.000
 2M6  H5    C5   C6    107.57  3.000
 2M6  H5    C5   O5    110.35  3.000
 2M6  C6    C5   O5    107.35  3.000
 2M6  H5    C5   C4    108.18  3.000
 2M6  C6    C5   C4    113.06  3.000
 2M6  O5    C5   C4    110.30  3.000
 2M6  C5    O5   C1    115.89  3.000
 2M6  H6    C6   CBT   107.83  3.000
 2M6  H6    C6   O6    105.77  3.000
 2M6  CBT   C6   O6    111.86  3.000
 2M6  H6    C6   C5    106.51  3.000
 2M6  CBT   C6   C5    112.47  3.000
 2M6  O6    C6   C5    111.94  3.000
 2M6  HO6   O6   C6    108.13  3.000
 2M6  HAL   CAL  OBG   111.15  3.000
 2M6  HAL   CAL  CAQ   108.95  3.000
 2M6  OBG   CAL  CAQ   110.43  3.000
 2M6  HAL   CAL  CAM   108.90  3.000
 2M6  OBG   CAL  CAM   107.80  3.000
 2M6  CAQ   CAL  CAM   109.57  3.000
 2M6  HAM   CAM  OAS   110.22  3.000
 2M6  HAM   CAM  CAN   107.93  3.000
 2M6  OAS   CAM  CAN   111.14  3.000
 2M6  HAM   CAM  CAL   107.90  3.000
 2M6  OAS   CAM  CAL   108.51  3.000
 2M6  CAN   CAM  CAL   111.09  3.000
 2M6  HAN   CAN  OAT   111.24  3.000
 2M6  HAN   CAN  CAO   108.61  3.000
 2M6  OAT   CAN  CAO   110.40  3.000
 2M6  HAN   CAN  CAM   109.38  3.000
 2M6  OAT   CAN  CAM   107.90  3.000
 2M6  CAO   CAN  CAM   109.28  3.000
 2M6  HAO   CAO  OBS   111.11  3.000
 2M6  HAO   CAO  OAP   104.61  3.000
 2M6  OBS   CAO  OAP   112.97  3.000
 2M6  HAO   CAO  CAN   109.51  3.000
 2M6  OBS   CAO  CAN   107.57  3.000
 2M6  OAP   CAO  CAN   111.06  3.000
 2M6  CAQ   OAP  CAO   115.58  3.000
 2M6  HAQ   CAQ  CAR   108.58  3.000
 2M6  HAQ   CAQ  OAP   110.53  3.000
 2M6  CAR   CAQ  OAP   107.29  3.000
 2M6  HAQ   CAQ  CAL   107.98  3.000
 2M6  CAR   CAQ  CAL   111.24  3.000
 2M6  OAP   CAQ  CAL   111.20  3.000
 2M6  HARA  CAR  HAR   106.93  3.000
 2M6  HARA  CAR  OBF   111.87  3.000
 2M6  HAR   CAR  OBF   111.40  3.000
 2M6  HARA  CAR  CAQ   108.97  3.000
 2M6  HAR   CAR  CAQ   108.33  3.000
 2M6  OBF   CAR  CAQ   109.25  3.000
 2M6  CAX   OAS  CAM   115.75  3.000
 2M6  HOAT  OAT  CAN   108.57  3.000
 2M6  HAU   CAU  OBB   110.85  3.000
 2M6  HAU   CAU  CAZ   109.01  3.000
 2M6  OBB   CAU  CAZ   111.16  3.000
 2M6  HAU   CAU  CAV   108.86  3.000
 2M6  OBB   CAU  CAV   107.22  3.000
 2M6  CAZ   CAU  CAV   109.69  3.000
 2M6  HAV   CAV  OBC   110.57  3.000
 2M6  HAV   CAV  CAW   107.27  3.000
 2M6  OBC   CAV  CAW   108.71  3.000
 2M6  HAV   CAV  CAU   107.71  3.000
 2M6  OBC   CAV  CAU   112.16  3.000
 2M6  CAW   CAV  CAU   110.31  3.000
 2M6  HAW   CAW  OBE   110.06  3.000
 2M6  HAW   CAW  CAX   108.39  3.000
 2M6  OBE   CAW  CAX   110.81  3.000
 2M6  HAW   CAW  CAV   109.78  3.000
 2M6  OBE   CAW  CAV   108.05  3.000
 2M6  CAX   CAW  CAV   109.75  3.000
 2M6  HAX   CAX  OAY   105.39  3.000
 2M6  HAX   CAX  CAW   110.49  3.000
 2M6  OAY   CAX  CAW   111.13  3.000
 2M6  HAX   CAX  OAS   110.49  3.000
 2M6  OAY   CAX  OAS   112.36  3.000
 2M6  CAW   CAX  OAS   107.04  3.000
 2M6  CAZ   OAY  CAX   115.38  3.000
 2M6  HAZ   CAZ  CBA   108.51  3.000
 2M6  HAZ   CAZ  OAY   110.43  3.000
 2M6  CBA   CAZ  OAY   107.05  3.000
 2M6  HAZ   CAZ  CAU   108.43  3.000
 2M6  CBA   CAZ  CAU   111.94  3.000
 2M6  OAY   CAZ  CAU   110.47  3.000
 2M6  HBAA  CBA  HBA   107.10  3.000
 2M6  HBAA  CBA  OBD   111.89  3.000
 2M6  HBA   CBA  OBD   111.29  3.000
 2M6  HBAA  CBA  CAZ   108.99  3.000
 2M6  HBA   CBA  CAZ   108.57  3.000
 2M6  OBD   CBA  CAZ   108.92  3.000
 2M6  HOBC  OBC  CAV   107.46  3.000
 2M6  HOBD  OBD  CBA   108.01  3.000
 2M6  CBK   OBE  CAW   115.70  3.000
 2M6  HOBF  OBF  CAR   107.95  3.000
 2M6  HBH   CBH  OBO   110.95  3.000
 2M6  HBH   CBH  CBM   109.19  3.000
 2M6  OBO   CBH  CBM   111.04  3.000
 2M6  HBH   CBH  CBI   108.95  3.000
 2M6  OBO   CBH  CBI   107.17  3.000
 2M6  CBM   CBH  CBI   109.49  3.000
 2M6  HBI   CBI  OBP   110.68  3.000
 2M6  HBI   CBI  CBJ   107.59  3.000
 2M6  OBP   CBI  CBJ   108.67  3.000
 2M6  HBI   CBI  CBH   107.62  3.000
 2M6  OBP   CBI  CBH   112.30  3.000
 2M6  CBJ   CBI  CBH   109.87  3.000
 2M6  HBJ   CBJ  CBK   109.02  3.000
 2M6  HBJ   CBJ  CBI   110.08  3.000
 2M6  CBK   CBJ  CBI   109.56  3.000
 2M6  HBJ   CBJ  O1    110.41  3.000
 2M6  CBK   CBJ  O1    110.38  3.000
 2M6  CBI   CBJ  O1    107.37  3.000
 2M6  HBK   CBK  OBL   105.33  3.000
 2M6  HBK   CBK  CBJ   109.77  3.000
 2M6  OBL   CBK  CBJ   110.80  3.000
 2M6  HBK   CBK  OBE   109.80  3.000
 2M6  OBL   CBK  OBE   113.23  3.000
 2M6  CBJ   CBK  OBE   107.88  3.000
 2M6  CBM   OBL  CBK   115.57  3.000
 2M6  HBM   CBM  CBN   108.61  3.000
 2M6  HBM   CBM  OBL   110.38  3.000
 2M6  CBN   CBM  OBL   107.07  3.000
 2M6  HBM   CBM  CBH   108.20  3.000
 2M6  CBN   CBM  CBH   112.01  3.000
 2M6  OBL   CBM  CBH   110.57  3.000
 2M6  HBNA  CBN  HBN   107.08  3.000
 2M6  HBNA  CBN  OBQ   112.04  3.000
 2M6  HBN   CBN  OBQ   111.24  3.000
 2M6  HBNA  CBN  CBM   108.80  3.000
 2M6  HBN   CBN  CBM   108.46  3.000
 2M6  OBQ   CBN  CBM   109.13  3.000
 2M6  HOBP  OBP  CBI   107.69  3.000
 2M6  HOBQ  OBQ  CBN   108.08  3.000
 2M6  H44   OBS  CAO   109.12  3.000
 2M6  HBTB  CBT  HBTA  107.76  3.000
 2M6  HBTB  CBT  HBT   107.79  3.000
 2M6  HBTA  CBT  HBT   107.62  3.000
 2M6  HBTB  CBT  C6    112.17  3.000
 2M6  HBTA  CBT  C6    110.21  3.000
 2M6  HBT   CBT  C6    111.11  3.000
 2M6  HOBO  OBO  CBH   109.19  3.000
 2M6  HOBB  OBB  CAU   109.26  3.000
 2M6  HOBG  OBG  CAL   109.05  3.000

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
 2M6  chir_01  C1   O1   C2   O5   positiv
 2M6  chir_02  C2   O2   C1   C3   positiv
 2M6  chir_03  C3   O3   C2   C4   positiv
 2M6  chir_04  C4   O4   C5   C3   positiv
 2M6  chir_05  C5   O5   C6   C4   positiv
 2M6  chir_06  C6   O6   C5   CBT  positiv
 2M6  chir_07  CAL  CAM  CAQ  OBG  negativ
 2M6  chir_08  CAM  OAS  CAN  CAL  positiv
 2M6  chir_09  CAN  OAT  CAM  CAO  negativ
 2M6  chir_10  CAO  OAP  OBS  CAN  positiv
 2M6  chir_11  CAQ  OAP  CAR  CAL  positiv
 2M6  chir_12  CAU  CAV  CAZ  OBB  negativ
 2M6  chir_13  CAV  OBC  CAU  CAW  negativ
 2M6  chir_14  CAW  OBE  CAV  CAX  negativ
 2M6  chir_15  CAX  OAS  OAY  CAW  negativ
 2M6  chir_16  CAZ  OAY  CBA  CAU  positiv
 2M6  chir_17  CBH  CBI  CBM  OBO  negativ
 2M6  chir_18  CBI  OBP  CBH  CBJ  negativ
 2M6  chir_19  CBJ  O1   CBI  CBK  negativ
 2M6  chir_20  CBK  OBE  OBL  CBJ  negativ
 2M6  chir_21  CBM  OBL  CBN  CBH  positiv

