# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 07:29:26 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: dodecyl 4-O-alpha-D-glucopyranosyl-1-seleno-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC[Se][C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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
 LSM  LSM  'dodecyl 4-O-alpha-D-glucopyranosyl-1-seleno-beta-D-glucopyranoside'  D-saccharide  81  35  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LSM
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
 LSM  SE    SE  SE    0   0.063   -0.7153  -1.6098  -1.0711
 LSM  C1    C   CH2   0  -0.580   -2.0389  -0.4195  -0.2380
 LSM  C2    C   CH2   0  -0.430   -3.4416  -0.8133  -0.6750
 LSM  C3    C   CH2   0  -0.410   -4.5077   0.0393   0.0072
 LSM  C4    C   CH2   0  -0.414   -5.9185  -0.3489  -0.4188
 LSM  C5    C   CH2   0  -0.413   -7.0068   0.4517   0.2848
 LSM  C6    C   CH2   0  -0.412   -8.4115   0.0468  -0.1453
 LSM  C7    C   CH2   0  -0.412   -9.5131   0.8198   0.5685
 LSM  C8    C   CH2   0  -0.411  -10.9127   0.4030   0.1336
 LSM  C9    C   CH2   0  -0.412  -12.0221   1.1605   0.8520
 LSM  C1'   C   CH1   0  -0.166    0.9044  -0.8737  -0.2658
 LSM  C1B   C   CH1   0   0.197    6.1068  -0.2549  -0.0738
 LSM  O1B   O   O2    0  -0.512    4.8376   0.2160   0.2814
 LSM  C2'   C   CH1   0   0.017    1.8325  -1.9978   0.2059
 LSM  O2'   O   OH1   0  -0.664    1.2711  -2.7424   1.2536
 LSM  C2B   C   CH1   0   0.022    6.9866  -0.3182   1.1789
 LSM  O2B   O   OH1   0  -0.700    6.3947  -1.0354   2.2312
 LSM  C3'   C   CH1   0   0.024    3.1100  -1.3667   0.7467
 LSM  O3'   O   OH1   0  -0.673    4.0709  -2.3424   1.0876
 LSM  C3B   C   CH1   0  -0.015    7.3317   1.0890   1.6511
 LSM  O3B   O   OH1   0  -0.677    8.2663   1.0705   2.7072
 LSM  C4'   C   CH1   0   0.017    3.7259  -0.4365  -0.2893
 LSM  O4B   O   OH1   0  -0.674    8.1905   3.2171   0.8691
 LSM  C4B   C   CH1   0   0.041    7.9525   1.8795   0.5065
 LSM  C5'   C   CH1   0  -0.014    2.6878   0.5979  -0.7284
 LSM  O5'   O   O2    0  -0.474    1.5443  -0.0769  -1.2236
 LSM  C5B   C   CH1   0  -0.023    6.9923   1.8743  -0.6818
 LSM  O5B   O   O2    0  -0.491    6.6964   0.5372  -1.0552
 LSM  C6'   C   CH2   0  -0.169    3.2052   1.4883  -1.8369
 LSM  O6'   O   OH1   0  -0.669    2.2204   2.4473  -2.1409
 LSM  C6B   C   CH2   0  -0.161    7.5809   2.5586  -1.8967
 LSM  O6B   O   OH1   0  -0.663    6.6096   2.5894  -2.9150
 LSM  H1    H   HCH2  0   0.265   -1.9372  -0.5012   0.8459
 LSM  H1A   H   HCH2  0   0.267   -1.8172   0.6091  -0.5270
 LSM  H2    H   HCH2  0   0.231   -3.5385  -0.7138  -1.7604
 LSM  H2A   H   HCH2  0   0.230   -3.6238  -1.8662  -0.4386
 LSM  H3    H   HCH2  0   0.215   -4.4132  -0.0638   1.0934
 LSM  H3A   H   HCH2  0   0.216   -4.3353   1.0966  -0.2182
 LSM  H4    H   HCH2  0   0.211   -6.0168  -0.2226  -1.5025
 LSM  H4A   H   HCH2  0   0.210   -6.0711  -1.4159  -0.2228
 LSM  H5    H   HCH2  0   0.207   -6.9081   0.3239   1.3685
 LSM  H5A   H   HCH2  0   0.208   -6.8611   1.5199   0.0903
 LSM  H6    H   HCH2  0   0.207   -8.5127   0.1865  -1.2274
 LSM  H6A   H   HCH2  0   0.207   -8.5470  -1.0255   0.0345
 LSM  H7    H   HCH2  0   0.206   -9.4127   0.6790   1.6506
 LSM  H7A   H   HCH2  0   0.207   -9.3821   1.8927   0.3894
 LSM  H8    H   HCH2  0   0.206  -11.0142   0.5499  -0.9475
 LSM  H8A   H   HCH2  0   0.206  -11.0378  -0.6720   0.3049
 LSM  H9    H   HCH2  0   0.206  -11.9210   1.0136   1.9332
 LSM  H9A   H   HCH2  0   0.206  -11.8997   2.2357   0.6803
 LSM  H1'   H   HCH1  0   0.258    0.5932  -0.2778   0.6069
 LSM  H1B   H   HCH1  0   0.255    6.0310  -1.2535  -0.5194
 LSM  H2'   H   HCH1  0   0.234    2.0911  -2.6349  -0.6536
 LSM  HO2'  H   HOH1  0   0.460    0.5645  -3.2940   0.9002
 LSM  H2B   H   HCH1  0   0.212    7.9228  -0.8072   0.8687
 LSM  HO2B  H   HOH1  0   0.455    5.6364  -1.5430   1.9014
 LSM  H3'   H   HCH1  0   0.228    2.8405  -0.7648   1.6291
 LSM  HO3'  H   HOH1  0   0.468    3.6944  -2.9210   1.7609
 LSM  H3B   H   HCH1  0   0.217    6.4088   1.6009   1.9612
 LSM  HO3B  H   HOH1  0   0.457    7.8166   0.7876   3.5092
 LSM  H4'   H   HCH1  0   0.243    4.0281  -1.0200  -1.1708
 LSM  HO4B  H   HOH1  0   0.453    8.7271   3.2178   1.6690
 LSM  H4B   H   HCH1  0   0.209    8.8872   1.3802   0.2024
 LSM  H5'   H   HCH1  0   0.229    2.4136   1.2185   0.1400
 LSM  H5B   H   HCH1  0   0.228    6.0741   2.4031  -0.3886
 LSM  H6'   H   HCH2  0   0.229    4.1351   1.9569  -1.5057
 LSM  H6'A  H   HCH2  0   0.197    3.4530   0.8663  -2.7083
 LSM  HO6'  H   HOH1  0   0.457    2.6077   3.0862  -2.7453
 LSM  H6B   H   HCH2  0   0.213    7.8936   3.5663  -1.6050
 LSM  H6BA  H   HCH2  0   0.194    8.4856   2.0164  -2.2065
 LSM  HO6B  H   HOH1  0   0.455    6.9602   3.1102  -3.6428
 LSM  C10   C   CH2   0  -0.406  -13.4184   0.7362   0.4141
 LSM  C11   C   CH2   0  -0.421  -14.5328   1.4863   1.1331
 LSM  C12   C   CH3   0  -0.661  -15.9220   1.0514   0.6870
 LSM  H10   H   HCH2  0   0.205  -13.5200   0.8856  -0.6668
 LSM  H10A  H   HCH2  0   0.205  -13.5386  -0.3399   0.5824
 LSM  H11   H   HCH2  0   0.210  -14.4307   1.3373   2.2126
 LSM  H11A  H   HCH2  0   0.210  -14.4132   2.5611   0.9639
 LSM  H12   H   HCH3  0   0.225  -16.7041   1.5998   1.2134
 LSM  H12A  H   HCH3  0   0.215  -16.0626   1.2201  -0.3823
 LSM  H12B  H   HCH3  0   0.216  -16.0802  -0.0121   0.8747

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
 LSM  SE   C1    single  1.965  0.020  1.965
 LSM  SE   C1'   single  1.953  0.020  1.953
 LSM  C1   C2    single  1.521  0.020  1.521
 LSM  C1   H1    single  0.970  0.020  1.090
 LSM  C1   H1A   single  0.970  0.020  1.090
 LSM  C2   C3    single  1.526  0.020  1.526
 LSM  C2   H2    single  0.970  0.020  1.090
 LSM  C2   H2A   single  0.970  0.020  1.090
 LSM  C3   C4    single  1.524  0.020  1.524
 LSM  C3   H3    single  0.970  0.020  1.090
 LSM  C3   H3A   single  0.970  0.020  1.090
 LSM  C4   C5    single  1.523  0.020  1.523
 LSM  C4   H4    single  0.970  0.020  1.090
 LSM  C4   H4A   single  0.970  0.020  1.090
 LSM  C5   C6    single  1.524  0.020  1.524
 LSM  C5   H5    single  0.970  0.020  1.090
 LSM  C5   H5A   single  0.970  0.020  1.090
 LSM  C6   C7    single  1.523  0.020  1.523
 LSM  C6   H6    single  0.970  0.020  1.090
 LSM  C6   H6A   single  0.970  0.020  1.090
 LSM  C7   C8    single  1.524  0.020  1.524
 LSM  C7   H7    single  0.970  0.020  1.090
 LSM  C7   H7A   single  0.970  0.020  1.090
 LSM  C8   C9    single  1.523  0.020  1.523
 LSM  C8   H8    single  0.970  0.020  1.090
 LSM  C8   H8A   single  0.970  0.020  1.090
 LSM  C9   H9    single  0.970  0.020  1.090
 LSM  C9   H9A   single  0.970  0.020  1.090
 LSM  C1'  C2'   single  1.532  0.020  1.532
 LSM  C1'  O5'   single  1.401  0.020  1.401
 LSM  C1'  H1'   single  0.970  0.020  1.090
 LSM  C1B  O1B   single  1.400  0.020  1.400
 LSM  C1B  C2B   single  1.532  0.020  1.532
 LSM  C1B  O5B   single  1.392  0.020  1.392
 LSM  C1B  H1B   single  0.970  0.020  1.090
 LSM  O1B  C4'   single  1.410  0.020  1.410
 LSM  C2'  O2'   single  1.403  0.020  1.403
 LSM  C2'  C3'   single  1.524  0.020  1.524
 LSM  C2'  H2'   single  0.970  0.020  1.090
 LSM  O2'  HO2'  single  0.850  0.020  0.980
 LSM  C2B  O2B   single  1.404  0.020  1.404
 LSM  C2B  C3B   single  1.524  0.020  1.524
 LSM  C2B  H2B   single  0.970  0.020  1.090
 LSM  O2B  HO2B  single  0.850  0.020  0.980
 LSM  C3'  O3'   single  1.411  0.020  1.411
 LSM  C3'  C4'   single  1.522  0.020  1.522
 LSM  C3'  H3'   single  0.970  0.020  1.090
 LSM  O3'  HO3'  single  0.850  0.020  0.980
 LSM  C3B  O3B   single  1.410  0.020  1.410
 LSM  C3B  C4B   single  1.523  0.020  1.523
 LSM  C3B  H3B   single  0.970  0.020  1.090
 LSM  O3B  HO3B  single  0.850  0.020  0.980
 LSM  C4'  C5'   single  1.530  0.020  1.530
 LSM  C4'  H4'   single  0.970  0.020  1.090
 LSM  O4B  C4B   single  1.406  0.020  1.406
 LSM  O4B  HO4B  single  0.850  0.020  0.980
 LSM  C4B  C5B   single  1.528  0.020  1.528
 LSM  C4B  H4B   single  0.970  0.020  1.090
 LSM  C5'  O5'   single  1.417  0.020  1.417
 LSM  C5'  C6'   single  1.513  0.020  1.513
 LSM  C5'  H5'   single  0.970  0.020  1.090
 LSM  C5B  O5B   single  1.419  0.020  1.419
 LSM  C5B  C6B   single  1.514  0.020  1.514
 LSM  C5B  H5B   single  0.970  0.020  1.090
 LSM  C6'  O6'   single  1.408  0.020  1.408
 LSM  C6'  H6'   single  0.970  0.020  1.090
 LSM  C6'  H6'A  single  0.970  0.020  1.090
 LSM  O6'  HO6'  single  0.850  0.020  0.980
 LSM  C6B  O6B   single  1.408  0.020  1.408
 LSM  C6B  H6B   single  0.970  0.020  1.090
 LSM  C6B  H6BA  single  0.970  0.020  1.090
 LSM  O6B  HO6B  single  0.850  0.020  0.980
 LSM  C9   C10   single  1.524  0.020  1.524
 LSM  C10  C11   single  1.524  0.020  1.524
 LSM  C11  C12   single  1.523  0.020  1.523
 LSM  C10  H10   single  0.970  0.020  1.090
 LSM  C10  H10A  single  0.970  0.020  1.090
 LSM  C11  H11   single  0.970  0.020  1.090
 LSM  C11  H11A  single  0.970  0.020  1.090
 LSM  C12  H12   single  0.970  0.020  1.090
 LSM  C12  H12A  single  0.970  0.020  1.090
 LSM  C12  H12B  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
 LSM  C1'   SE   C1     98.94  3.000
 LSM  H1A   C1   H1    108.34  3.000
 LSM  H1A   C1   C2    110.81  3.000
 LSM  H1    C1   C2    110.60  3.000
 LSM  H1A   C1   SE    108.77  3.000
 LSM  H1    C1   SE    108.23  3.000
 LSM  C2    C1   SE    110.02  3.000
 LSM  H2A   C2   H2    106.68  3.000
 LSM  H2A   C2   C3    108.94  3.000
 LSM  H2    C2   C3    109.32  3.000
 LSM  H2A   C2   C1    109.91  3.000
 LSM  H2    C2   C1    110.06  3.000
 LSM  C3    C2   C1    111.78  3.000
 LSM  H3A   C3   H3    106.35  3.000
 LSM  H3A   C3   C4    109.53  3.000
 LSM  H3    C3   C4    109.46  3.000
 LSM  H3A   C3   C2    109.73  3.000
 LSM  H3    C3   C2    109.30  3.000
 LSM  C4    C3   C2    112.30  3.000
 LSM  H4A   C4   H4    106.07  3.000
 LSM  H4A   C4   C5    109.25  3.000
 LSM  H4    C4   C5    109.40  3.000
 LSM  H4A   C4   C3    109.09  3.000
 LSM  H4    C4   C3    109.28  3.000
 LSM  C5    C4   C3    113.48  3.000
 LSM  H5A   C5   H5    106.10  3.000
 LSM  H5A   C5   C6    109.37  3.000
 LSM  H5    C5   C6    109.34  3.000
 LSM  H5A   C5   C4    109.60  3.000
 LSM  H5    C5   C4    109.34  3.000
 LSM  C6    C5   C4    112.87  3.000
 LSM  H6A   C6   H6    105.98  3.000
 LSM  H6A   C6   C7    109.28  3.000
 LSM  H6    C6   C7    109.34  3.000
 LSM  H6A   C6   C5    109.13  3.000
 LSM  H6    C6   C5    109.27  3.000
 LSM  C7    C6   C5    113.55  3.000
 LSM  H7A   C7   H7    106.04  3.000
 LSM  H7A   C7   C8    109.33  3.000
 LSM  H7    C7   C8    109.32  3.000
 LSM  H7A   C7   C6    109.50  3.000
 LSM  H7    C7   C6    109.35  3.000
 LSM  C8    C7   C6    113.06  3.000
 LSM  H8A   C8   H8    105.97  3.000
 LSM  H8A   C8   C9    109.33  3.000
 LSM  H8    C8   C9    109.33  3.000
 LSM  H8A   C8   C7    109.19  3.000
 LSM  H8    C8   C7    109.27  3.000
 LSM  C9    C8   C7    113.47  3.000
 LSM  C10   C9   H9A   109.30  3.000
 LSM  C10   C9   H9    109.31  3.000
 LSM  H9A   C9   H9    106.01  3.000
 LSM  C10   C9   C8    113.17  3.000
 LSM  H9A   C9   C8    109.44  3.000
 LSM  H9    C9   C8    109.36  3.000
 LSM  H1'   C1'  O5'   111.29  3.000
 LSM  H1'   C1'  C2'   108.91  3.000
 LSM  O5'   C1'  C2'   110.56  3.000
 LSM  H1'   C1'  SE    107.24  3.000
 LSM  O5'   C1'  SE    108.14  3.000
 LSM  C2'   C1'  SE    110.66  3.000
 LSM  H1B   C1B  O5B   105.14  3.000
 LSM  H1B   C1B  C2B   109.54  3.000
 LSM  O5B   C1B  C2B   110.90  3.000
 LSM  H1B   C1B  O1B   110.30  3.000
 LSM  O5B   C1B  O1B   111.81  3.000
 LSM  C2B   C1B  O1B   109.09  3.000
 LSM  C4'   O1B  C1B   117.17  3.000
 LSM  H2'   C2'  C3'   108.65  3.000
 LSM  H2'   C2'  O2'   111.72  3.000
 LSM  C3'   C2'  O2'   106.88  3.000
 LSM  H2'   C2'  C1'   109.06  3.000
 LSM  C3'   C2'  C1'   108.25  3.000
 LSM  O2'   C2'  C1'   112.15  3.000
 LSM  HO2'  O2'  C2'   108.88  3.000
 LSM  H2B   C2B  C3B   107.76  3.000
 LSM  H2B   C2B  O2B   110.04  3.000
 LSM  C3B   C2B  O2B   109.56  3.000
 LSM  H2B   C2B  C1B   106.04  3.000
 LSM  C3B   C2B  C1B   110.20  3.000
 LSM  O2B   C2B  C1B   113.07  3.000
 LSM  HO2B  O2B  C2B   109.98  3.000
 LSM  H3'   C3'  C4'   108.07  3.000
 LSM  H3'   C3'  O3'   110.54  3.000
 LSM  C4'   C3'  O3'   108.14  3.000
 LSM  H3'   C3'  C2'   107.78  3.000
 LSM  C4'   C3'  C2'   110.53  3.000
 LSM  O3'   C3'  C2'   111.73  3.000
 LSM  HO3'  O3'  C3'   108.53  3.000
 LSM  H3B   C3B  C4B   108.20  3.000
 LSM  H3B   C3B  O3B   110.55  3.000
 LSM  C4B   C3B  O3B   107.42  3.000
 LSM  H3B   C3B  C2B   109.09  3.000
 LSM  C4B   C3B  C2B   109.80  3.000
 LSM  O3B   C3B  C2B   111.72  3.000
 LSM  HO3B  O3B  C3B   108.56  3.000
 LSM  H4'   C4'  C5'   108.37  3.000
 LSM  H4'   C4'  C3'   109.42  3.000
 LSM  C5'   C4'  C3'   109.51  3.000
 LSM  H4'   C4'  O1B   110.70  3.000
 LSM  C5'   C4'  O1B   109.78  3.000
 LSM  C3'   C4'  O1B   109.05  3.000
 LSM  HO4B  O4B  C4B   108.00  3.000
 LSM  H4B   C4B  C5B   108.46  3.000
 LSM  H4B   C4B  O4B   111.01  3.000
 LSM  C5B   C4B  O4B   108.07  3.000
 LSM  H4B   C4B  C3B   108.53  3.000
 LSM  C5B   C4B  C3B   109.06  3.000
 LSM  O4B   C4B  C3B   111.65  3.000
 LSM  H5'   C5'  C6'   109.33  3.000
 LSM  H5'   C5'  O5'   110.05  3.000
 LSM  C6'   C5'  O5'   107.47  3.000
 LSM  H5'   C5'  C4'   108.86  3.000
 LSM  C6'   C5'  C4'   112.09  3.000
 LSM  O5'   C5'  C4'   109.02  3.000
 LSM  C5'   O5'  C1'   113.61  3.000
 LSM  H5B   C5B  C6B   108.75  3.000
 LSM  H5B   C5B  O5B   110.44  3.000
 LSM  C6B   C5B  O5B   107.20  3.000
 LSM  H5B   C5B  C4B   108.41  3.000
 LSM  C6B   C5B  C4B   112.23  3.000
 LSM  O5B   C5B  C4B   109.81  3.000
 LSM  C5B   O5B  C1B   116.03  3.000
 LSM  H6'A  C6'  H6'   106.92  3.000
 LSM  H6'A  C6'  O6'   111.84  3.000
 LSM  H6'   C6'  O6'   111.63  3.000
 LSM  H6'A  C6'  C5'   108.96  3.000
 LSM  H6'   C6'  C5'   108.75  3.000
 LSM  O6'   C6'  C5'   108.66  3.000
 LSM  HO6'  O6'  C6'   107.86  3.000
 LSM  H6BA  C6B  H6B   107.10  3.000
 LSM  H6BA  C6B  O6B   112.01  3.000
 LSM  H6B   C6B  O6B   111.70  3.000
 LSM  H6BA  C6B  C5B   108.86  3.000
 LSM  H6B   C6B  C5B   108.26  3.000
 LSM  O6B   C6B  C5B   108.80  3.000
 LSM  HO6B  O6B  C6B   107.94  3.000
 LSM  H10A  C10  H10   105.97  3.000
 LSM  H10A  C10  C11   109.32  3.000
 LSM  H10   C10  C11   109.30  3.000
 LSM  H10A  C10  C9    109.26  3.000
 LSM  H10   C10  C9    109.30  3.000
 LSM  C11   C10  C9    113.43  3.000
 LSM  H11A  C11  H11   106.02  3.000
 LSM  H11A  C11  C12   109.57  3.000
 LSM  H11   C11  C12   109.58  3.000
 LSM  H11A  C11  C10   109.30  3.000
 LSM  H11   C11  C10   109.28  3.000
 LSM  C12   C11  C10   112.86  3.000
 LSM  H12B  C12  H12A  107.48  3.000
 LSM  H12B  C12  H12   107.64  3.000
 LSM  H12A  C12  H12   107.62  3.000
 LSM  H12B  C12  C11   111.11  3.000
 LSM  H12A  C12  C11   111.12  3.000
 LSM  H12   C12  C11   111.67  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
 LSM  Var_01  H1   C1   SE   C1'   -57.29  30.0  3
 LSM  Var_02  C3   C2   C1   SE    176.98  30.0  3
 LSM  Var_03  C4   C3   C2   C1   -179.80  30.0  3
 LSM  Var_04  C5   C4   C3   C2    177.90  30.0  3
 LSM  Var_05  C6   C5   C4   C3   -179.66  30.0  3
 LSM  Var_06  C7   C6   C5   C4    178.90  30.0  3
 LSM  Var_07  C8   C7   C6   C5   -179.81  30.0  3
 LSM  Var_08  C9   C8   C7   C6    179.42  30.0  3
 LSM  Var_09  C10  C9   C8   C7   -179.88  30.0  3
 LSM  Var_10  C11  C10  C9   C8    179.77  30.0  3
 LSM  Var_11  C12  C11  C10  C9   -179.94  30.0  3
 LSM  Var_12  H12  C12  C11  C10   179.99  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
 LSM  chir_01  C1'  SE   C2'  O5'  negativ
 LSM  chir_02  C1B  O5B  O1B  C2B  positiv
 LSM  chir_03  C2'  O2'  C1'  C3'  negativ
 LSM  chir_04  C2B  O2B  C3B  C1B  positiv
 LSM  chir_05  C3'  O3'  C2'  C4'  positiv
 LSM  chir_06  C3B  O3B  C4B  C2B  negativ
 LSM  chir_07  C4'  O1B  C3'  C5'  negativ
 LSM  chir_08  C4B  O4B  C3B  C5B  negativ
 LSM  chir_09  C5'  O5'  C4'  C6'  negativ
 LSM  chir_10  C5B  O5B  C4B  C6B  negativ

