# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 19:19:23 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: dodecyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCO[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
 LMU  LMU  'dodecyl 4-O-alpha-D-glucopyranosyl-alpha-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 PERFECT
;

data_comp_LMU
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
 LMU  C1B   C  CH1   0   0.197   0.4246  -0.2252  -5.0402
 LMU  C2B   C  CH1   0   0.025   1.1157  -1.5677  -5.3032
 LMU  C3B   C  CH1   0  -0.015   2.4380  -1.6284  -4.5480
 LMU  C4B   C  CH1   0   0.039   3.2968  -0.4246  -4.9091
 LMU  C5B   C  CH1   0  -0.013   2.5128   0.8587  -4.6415
 LMU  C6B   C  CH2   0  -0.162   3.2633   2.0906  -5.1011
 LMU  O1B   O  O2    0  -0.512   0.0029  -0.1813  -3.7082
 LMU  O2B   O  OH1   0  -0.704   0.3276  -2.6777  -4.9600
 LMU  O3B   O  OH1   0  -0.677   3.1754  -2.7854  -4.8769
 LMU  O4'   O  OH1   0  -0.674   4.4762  -0.3803  -4.1437
 LMU  O5B   O  O2    0  -0.495   1.2793   0.8326  -5.3439
 LMU  O6B   O  OH1   0  -0.665   2.5246   3.2338  -4.7410
 LMU  C1'   C  CH1   0   0.253  -3.3697   0.4173  -1.4236
 LMU  C2'   C  CH1   0  -0.018  -3.5348  -0.5466  -2.5995
 LMU  C3'   C  CH1   0   0.016  -2.1641  -0.9762  -3.1009
 LMU  C4'   C  CH1   0   0.014  -1.3146   0.2428  -3.4333
 LMU  C5'   C  CH1   0  -0.007  -1.2850   1.2251  -2.2588
 LMU  C6'   C  CH2   0  -0.179  -0.6459   2.5418  -2.6486
 LMU  O2'   O  OH1   0  -0.667  -4.2537  -1.7035  -2.2588
 LMU  O3'   O  OH1   0  -0.679  -2.2727  -1.7570  -4.2768
 LMU  O5'   O  O2    0  -0.504  -2.6051   1.5190  -1.8320
 LMU  O6'   O  OH1   0  -0.669  -0.5166   3.3364  -1.4929
 LMU  C2    C  CH2   0  -0.465  -2.0962  -0.4273   1.9099
 LMU  C3    C  CH2   0  -0.426  -1.9462   0.3097   3.2355
 LMU  C4    C  CH2   0  -0.412  -1.2147  -0.5064   4.2929
 LMU  C5    C  CH2   0  -0.412  -1.0345   0.2453   5.6057
 LMU  C6    C  CH2   0  -0.412  -0.2543  -0.5424   6.6499
 LMU  C7    C  CH2   0  -0.412  -0.0502   0.2236   7.9510
 LMU  C8    C  CH2   0  -0.412   0.7529  -0.5513   8.9875
 LMU  C9    C  CH2   0  -0.412   0.9730   0.2223  10.2815
 LMU  C10   C  CH2   0  -0.406   1.7896  -0.5466  11.3115
 LMU  C11   C  CH2   0  -0.419   2.0188   0.2276  12.6038
 LMU  C12   C  CH3   0  -0.663   2.8392  -0.5524  13.6214
 LMU  H1B   H  HCH1  0   0.254  -0.4281  -0.1079  -5.7189
 LMU  H2B   H  HCH1  0   0.210   1.3401  -1.5886  -6.3806
 LMU  H3B   H  HCH1  0   0.216   2.2339  -1.5968  -3.4677
 LMU  H4B   H  HCH1  0   0.208   3.5278  -0.4752  -5.9859
 LMU  H5B   H  HCH1  0   0.226   2.3359   0.9424  -3.5598
 LMU  H6'2  H  HCH2  0   0.213   4.2525   2.0843  -4.6327
 LMU  H6'1  H  HCH2  0   0.193   3.4196   2.0304  -6.1875
 LMU  H2O1  H  HOH1  0   0.457  -0.5856  -2.4022  -4.7711
 LMU  H3O1  H  HOH1  0   0.457   2.7681  -3.5410  -4.4430
 LMU  H4O1  H  HOH1  0   0.453   4.9314  -1.2221  -4.2517
 LMU  H6B   H  HOH1  0   0.456   3.0686   4.0060  -4.9187
 LMU  H1'   H  HCH1  0   0.235  -4.3425   0.8420  -1.1356
 LMU  H2'   H  HCH1  0   0.237  -4.0380   0.0120  -3.4006
 LMU  H3'   H  HCH1  0   0.233  -1.6550  -1.5478  -2.3127
 LMU  H4'   H  HCH1  0   0.240  -1.7498   0.7518  -4.3061
 LMU  H5'   H  HCH1  0   0.233  -0.7014   0.7778  -1.4418
 LMU  H6D   H  HCH2  0   0.227   0.3265   2.3446  -3.1097
 LMU  H6E   H  HCH2  0   0.197  -1.2713   3.0268  -3.4116
 LMU  H2O2  H  HOH1  0   0.461  -5.1936  -1.4988  -2.2656
 LMU  H3O2  H  HOH1  0   0.467  -2.8002  -2.5381  -4.0723
 LMU  H6'   H  HOH1  0   0.455  -0.0597   4.1452  -1.7397
 LMU  H12   H  HCH2  0   0.206  -3.7132   0.7919   1.1570
 LMU  H11   H  HCH2  0   0.208  -2.0981   1.3551   0.7177
 LMU  H22   H  HCH2  0   0.222  -1.1124  -0.7635   1.5675
 LMU  H21   H  HCH2  0   0.223  -2.7074  -1.3239   2.0492
 LMU  H32   H  HCH2  0   0.216  -2.9333   0.5973   3.6128
 LMU  H31   H  HCH2  0   0.212  -1.4025   1.2462   3.0682
 LMU  H42   H  HCH2  0   0.209  -0.2323  -0.7980   3.9052
 LMU  H41   H  HCH2  0   0.210  -1.7557  -1.4407   4.4783
 LMU  H52   H  HCH2  0   0.208  -2.0161   0.5157   6.0105
 LMU  H51   H  HCH2  0   0.207  -0.5193   1.1923   5.4086
 LMU  H62   H  HCH2  0   0.206   0.7218  -0.8210   6.2370
 LMU  H61   H  HCH2  0   0.207  -0.7721  -1.4848   6.8604
 LMU  H72   H  HCH2  0   0.207  -1.0248   0.4935   8.3727
 LMU  H71   H  HCH2  0   0.206   0.4567   1.1709   7.7354
 LMU  H82   H  HCH2  0   0.206   1.7240  -0.8269   8.5610
 LMU  H81   H  HCH2  0   0.206   0.2443  -1.4956   9.2117
 LMU  H92   H  HCH2  0   0.206   0.0031   0.4919  10.7144
 LMU  H91   H  HCH2  0   0.206   1.4747   1.1699  10.0551
 LMU  H102  H  HCH2  0   0.205   2.7580  -0.8197  10.8768
 LMU  H101  H  HCH2  0   0.205   1.2869  -1.4928  11.5418
 LMU  H112  H  HCH2  0   0.210   1.0522   0.4976  13.0406
 LMU  H111  H  HCH2  0   0.210   2.5203   1.1730  12.3742
 LMU  H123  H  HCH3  0   0.226   2.9898   0.0162  14.5396
 LMU  H122  H  HCH3  0   0.216   2.3458  -1.4884  13.8895
 LMU  H121  H  HCH3  0   0.216   3.8238  -0.8042  13.2229
 LMU  O1'   O  O2    0  -0.500  -2.8000  -0.2726  -0.3651
 LMU  C1    C  CH2   0  -0.137  -2.7136   0.4572   0.8466

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
 LMU  C1B  C2B   single  1.533  0.020  1.533
 LMU  C1B  O1B   single  1.398  0.020  1.398
 LMU  C1B  O5B   single  1.393  0.020  1.393
 LMU  C1B  H1B   single  0.970  0.020  1.090
 LMU  C2B  C3B   single  1.524  0.020  1.524
 LMU  C2B  O2B   single  1.404  0.020  1.404
 LMU  C2B  H2B   single  0.970  0.020  1.090
 LMU  C3B  C4B   single  1.522  0.020  1.522
 LMU  C3B  O3B   single  1.411  0.020  1.411
 LMU  C3B  H3B   single  0.970  0.020  1.090
 LMU  C4B  C5B   single  1.527  0.020  1.527
 LMU  C4B  O4'   single  1.407  0.020  1.407
 LMU  C4B  H4B   single  0.970  0.020  1.090
 LMU  C5B  C6B   single  1.514  0.020  1.514
 LMU  C5B  O5B   single  1.420  0.020  1.420
 LMU  C5B  H5B   single  0.970  0.020  1.090
 LMU  C6B  O6B   single  1.408  0.020  1.408
 LMU  C6B  H6'2  single  0.970  0.020  1.090
 LMU  C6B  H6'1  single  0.970  0.020  1.090
 LMU  O1B  C4'   single  1.411  0.020  1.411
 LMU  O2B  H2O1  single  0.850  0.020  0.980
 LMU  O3B  H3O1  single  0.850  0.020  0.980
 LMU  O4'  H4O1  single  0.850  0.020  0.980
 LMU  O6B  H6B   single  0.850  0.020  0.980
 LMU  C1'  C2'   single  1.529  0.020  1.529
 LMU  C1'  O1'   single  1.386  0.020  1.386
 LMU  C1'  O5'   single  1.402  0.020  1.402
 LMU  C1'  H1'   single  0.970  0.020  1.090
 LMU  C2'  C3'   single  1.521  0.020  1.521
 LMU  C2'  O2'   single  1.404  0.020  1.404
 LMU  C2'  H2'   single  0.970  0.020  1.090
 LMU  C3'  C4'   single  1.523  0.020  1.523
 LMU  C3'  O3'   single  1.416  0.020  1.416
 LMU  C3'  H3'   single  0.970  0.020  1.090
 LMU  C4'  C5'   single  1.531  0.020  1.531
 LMU  C4'  H4'   single  0.970  0.020  1.090
 LMU  C5'  C6'   single  1.515  0.020  1.515
 LMU  C5'  O5'   single  1.418  0.020  1.418
 LMU  C5'  H5'   single  0.970  0.020  1.090
 LMU  C6'  O6'   single  1.408  0.020  1.408
 LMU  C6'  H6D   single  0.970  0.020  1.090
 LMU  C6'  H6E   single  0.970  0.020  1.090
 LMU  O1'  C1    single  1.417  0.020  1.417
 LMU  O2'  H2O2  single  0.850  0.020  0.980
 LMU  O3'  H3O2  single  0.850  0.020  0.980
 LMU  O6'  H6'   single  0.850  0.020  0.980
 LMU  C1   C2    single  1.515  0.020  1.515
 LMU  C1   H12   single  0.970  0.020  1.090
 LMU  C1   H11   single  0.970  0.020  1.090
 LMU  C2   C3    single  1.524  0.020  1.524
 LMU  C2   H22   single  0.970  0.020  1.090
 LMU  C2   H21   single  0.970  0.020  1.090
 LMU  C3   C4    single  1.523  0.020  1.523
 LMU  C3   H32   single  0.970  0.020  1.090
 LMU  C3   H31   single  0.970  0.020  1.090
 LMU  C4   C5    single  1.523  0.020  1.523
 LMU  C4   H42   single  0.970  0.020  1.090
 LMU  C4   H41   single  0.970  0.020  1.090
 LMU  C5   C6    single  1.523  0.020  1.523
 LMU  C5   H52   single  0.970  0.020  1.090
 LMU  C5   H51   single  0.970  0.020  1.090
 LMU  C6   C7    single  1.524  0.020  1.524
 LMU  C6   H62   single  0.970  0.020  1.090
 LMU  C6   H61   single  0.970  0.020  1.090
 LMU  C7   C8    single  1.523  0.020  1.523
 LMU  C7   H72   single  0.970  0.020  1.090
 LMU  C7   H71   single  0.970  0.020  1.090
 LMU  C8   C9    single  1.524  0.020  1.524
 LMU  C8   H82   single  0.970  0.020  1.090
 LMU  C8   H81   single  0.970  0.020  1.090
 LMU  C9   C10   single  1.523  0.020  1.523
 LMU  C9   H92   single  0.970  0.020  1.090
 LMU  C9   H91   single  0.970  0.020  1.090
 LMU  C10  C11   single  1.524  0.020  1.524
 LMU  C10  H102  single  0.970  0.020  1.090
 LMU  C10  H101  single  0.970  0.020  1.090
 LMU  C11  C12   single  1.522  0.020  1.522
 LMU  C11  H112  single  0.970  0.020  1.090
 LMU  C11  H111  single  0.970  0.020  1.090
 LMU  C12  H123  single  0.970  0.020  1.090
 LMU  C12  H122  single  0.970  0.020  1.090
 LMU  C12  H121  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
 LMU  H1B   C1B  O5B   105.13  3.000
 LMU  H1B   C1B  O1B   110.60  3.000
 LMU  O5B   C1B  O1B   111.65  3.000
 LMU  H1B   C1B  C2B   109.77  3.000
 LMU  O5B   C1B  C2B   110.55  3.000
 LMU  O1B   C1B  C2B   109.09  3.000
 LMU  H2B   C2B  O2B   109.80  3.000
 LMU  H2B   C2B  C3B   107.90  3.000
 LMU  O2B   C2B  C3B   109.54  3.000
 LMU  H2B   C2B  C1B   106.05  3.000
 LMU  O2B   C2B  C1B   113.42  3.000
 LMU  C3B   C2B  C1B   109.94  3.000
 LMU  H3B   C3B  O3B   110.46  3.000
 LMU  H3B   C3B  C4B   108.36  3.000
 LMU  O3B   C3B  C4B   107.36  3.000
 LMU  H3B   C3B  C2B   108.94  3.000
 LMU  O3B   C3B  C2B   111.76  3.000
 LMU  C4B   C3B  C2B   109.91  3.000
 LMU  H4B   C4B  O4'   110.93  3.000
 LMU  H4B   C4B  C5B   108.49  3.000
 LMU  O4'   C4B  C5B   107.97  3.000
 LMU  H4B   C4B  C3B   108.27  3.000
 LMU  O4'   C4B  C3B   111.65  3.000
 LMU  C5B   C4B  C3B   109.47  3.000
 LMU  H5B   C5B  O5B   110.39  3.000
 LMU  H5B   C5B  C6B   108.46  3.000
 LMU  O5B   C5B  C6B   107.19  3.000
 LMU  H5B   C5B  C4B   108.60  3.000
 LMU  O5B   C5B  C4B   110.11  3.000
 LMU  C6B   C5B  C4B   112.09  3.000
 LMU  H6'1  C6B  H6'2  107.10  3.000
 LMU  H6'1  C6B  O6B   111.83  3.000
 LMU  H6'2  C6B  O6B   111.68  3.000
 LMU  H6'1  C6B  C5B   109.03  3.000
 LMU  H6'2  C6B  C5B   108.27  3.000
 LMU  O6B   C6B  C5B   108.84  3.000
 LMU  C4'   O1B  C1B   118.48  3.000
 LMU  H2O1  O2B  C2B   110.52  3.000
 LMU  H3O1  O3B  C3B   108.52  3.000
 LMU  H4O1  O4'  C4B   107.92  3.000
 LMU  C5B   O5B  C1B   116.04  3.000
 LMU  H6B   O6B  C6B   107.95  3.000
 LMU  H1'   C1'  O5'   104.78  3.000
 LMU  H1'   C1'  O1'   110.84  3.000
 LMU  O5'   C1'  O1'   112.92  3.000
 LMU  H1'   C1'  C2'   110.45  3.000
 LMU  O5'   C1'  C2'   109.28  3.000
 LMU  O1'   C1'  C2'   108.54  3.000
 LMU  H2'   C2'  O2'   111.18  3.000
 LMU  H2'   C2'  C3'   108.41  3.000
 LMU  O2'   C2'  C3'   107.97  3.000
 LMU  H2'   C2'  C1'   106.84  3.000
 LMU  O2'   C2'  C1'   112.83  3.000
 LMU  C3'   C2'  C1'   109.52  3.000
 LMU  H3'   C3'  O3'   110.15  3.000
 LMU  H3'   C3'  C4'   108.33  3.000
 LMU  O3'   C3'  C4'   107.64  3.000
 LMU  H3'   C3'  C2'   109.15  3.000
 LMU  O3'   C3'  C2'   111.13  3.000
 LMU  C4'   C3'  C2'   110.40  3.000
 LMU  H4'   C4'  C5'   108.62  3.000
 LMU  H4'   C4'  C3'   108.84  3.000
 LMU  C5'   C4'  C3'   110.91  3.000
 LMU  H4'   C4'  O1B   110.72  3.000
 LMU  C5'   C4'  O1B   108.92  3.000
 LMU  C3'   C4'  O1B   108.83  3.000
 LMU  H5'   C5'  O5'   110.78  3.000
 LMU  H5'   C5'  C6'   108.73  3.000
 LMU  O5'   C5'  C6'   106.87  3.000
 LMU  H5'   C5'  C4'   108.62  3.000
 LMU  O5'   C5'  C4'   110.23  3.000
 LMU  C6'   C5'  C4'   111.61  3.000
 LMU  H6E   C6'  H6D   107.02  3.000
 LMU  H6E   C6'  O6'   111.89  3.000
 LMU  H6D   C6'  O6'   111.46  3.000
 LMU  H6E   C6'  C5'   108.79  3.000
 LMU  H6D   C6'  C5'   109.08  3.000
 LMU  O6'   C6'  C5'   108.54  3.000
 LMU  H2O2  O2'  C2'   108.86  3.000
 LMU  H3O2  O3'  C3'   108.21  3.000
 LMU  C5'   O5'  C1'   115.63  3.000
 LMU  H6'   O6'  C6'   107.92  3.000
 LMU  H21   C2   H22   106.87  3.000
 LMU  H21   C2   C3    109.92  3.000
 LMU  H22   C2   C3    109.40  3.000
 LMU  H21   C2   C1    109.89  3.000
 LMU  H22   C2   C1    109.03  3.000
 LMU  C3    C2   C1    111.61  3.000
 LMU  H31   C3   H32   105.99  3.000
 LMU  H31   C3   C4    109.01  3.000
 LMU  H32   C3   C4    109.53  3.000
 LMU  H31   C3   C2    109.23  3.000
 LMU  H32   C3   C2    109.75  3.000
 LMU  C4    C3   C2    113.08  3.000
 LMU  H41   C4   H42   106.00  3.000
 LMU  H41   C4   C5    109.48  3.000
 LMU  H42   C4   C5    109.28  3.000
 LMU  H41   C4   C3    109.71  3.000
 LMU  H42   C4   C3    109.12  3.000
 LMU  C5    C4   C3    113.00  3.000
 LMU  H51   C5   H52   105.93  3.000
 LMU  H51   C5   C6    109.23  3.000
 LMU  H52   C5   C6    109.47  3.000
 LMU  H51   C5   C4    109.09  3.000
 LMU  H52   C5   C4    109.52  3.000
 LMU  C6    C5   C4    113.34  3.000
 LMU  H61   C6   H62   105.94  3.000
 LMU  H61   C6   C7    109.37  3.000
 LMU  H62   C6   C7    109.28  3.000
 LMU  H61   C6   C5    109.54  3.000
 LMU  H62   C6   C5    109.24  3.000
 LMU  C7    C6   C5    113.21  3.000
 LMU  H71   C7   H72   105.91  3.000
 LMU  H71   C7   C8    109.26  3.000
 LMU  H72   C7   C8    109.41  3.000
 LMU  H71   C7   C6    109.18  3.000
 LMU  H72   C7   C6    109.47  3.000
 LMU  C8    C7   C6    113.33  3.000
 LMU  H81   C8   H82   105.91  3.000
 LMU  H81   C8   C9    109.32  3.000
 LMU  H82   C8   C9    109.28  3.000
 LMU  H81   C8   C7    109.45  3.000
 LMU  H82   C8   C7    109.29  3.000
 LMU  C9    C8   C7    113.32  3.000
 LMU  H91   C9   H92   105.91  3.000
 LMU  H91   C9   C10   109.32  3.000
 LMU  H92   C9   C10   109.37  3.000
 LMU  H91   C9   C8    109.25  3.000
 LMU  H92   C9   C8    109.42  3.000
 LMU  C10   C9   C8    113.30  3.000
 LMU  H101  C10  H102  105.87  3.000
 LMU  H101  C10  C11   109.24  3.000
 LMU  H102  C10  C11   109.27  3.000
 LMU  H101  C10  C9    109.39  3.000
 LMU  H102  C10  C9    109.35  3.000
 LMU  C11   C10  C9    113.44  3.000
 LMU  H111  C11  H112  105.98  3.000
 LMU  H111  C11  C12   109.63  3.000
 LMU  H112  C11  C12   109.61  3.000
 LMU  H111  C11  C10   109.26  3.000
 LMU  H112  C11  C10   109.33  3.000
 LMU  C12   C11  C10   112.81  3.000
 LMU  H121  C12  H122  107.43  3.000
 LMU  H121  C12  H123  107.64  3.000
 LMU  H122  C12  H123  107.62  3.000
 LMU  H121  C12  C11   111.12  3.000
 LMU  H122  C12  C11   111.10  3.000
 LMU  H123  C12  C11   111.73  3.000
 LMU  C1    O1'  C1'   114.95  3.000
 LMU  H11   C1   H12   107.13  3.000
 LMU  H11   C1   C2    109.39  3.000
 LMU  H12   C1   C2    110.51  3.000
 LMU  H11   C1   O1'   110.82  3.000
 LMU  H12   C1   O1'   110.05  3.000
 LMU  C2    C1   O1'   108.93  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
 LMU  Var_01  C2    C1   O1'  C1'   179.05  30.0  3
 LMU  Var_02  C3    C2   C1   O1'   178.76  30.0  3
 LMU  Var_03  C4    C3   C2   C1   -174.81  30.0  3
 LMU  Var_04  C5    C4   C3   C2    178.54  30.0  3
 LMU  Var_05  C6    C5   C4   C3   -177.66  30.0  3
 LMU  Var_06  C7    C6   C5   C4    178.77  30.0  3
 LMU  Var_07  C8    C7   C6   C5   -178.89  30.0  3
 LMU  Var_08  C9    C8   C7   C6    179.22  30.0  3
 LMU  Var_09  C10   C9   C8   C7   -179.34  30.0  3
 LMU  Var_10  C11   C10  C9   C8    179.65  30.0  3
 LMU  Var_11  C12   C11  C10  C9   -179.85  30.0  3
 LMU  Var_12  H123  C12  C11  C10  -179.82  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
 LMU  chir_01  C1B  C2B  O1B  O5B  negativ
 LMU  chir_02  C2B  O2B  C1B  C3B  negativ
 LMU  chir_03  C3B  O3B  C2B  C4B  positiv
 LMU  chir_04  C4B  O4'  C5B  C3B  positiv
 LMU  chir_05  C5B  O5B  C4B  C6B  negativ
 LMU  chir_06  C1'  C2'  O1'  O5'  negativ
 LMU  chir_07  C2'  O2'  C1'  C3'  negativ
 LMU  chir_08  C3'  O3'  C2'  C4'  positiv
 LMU  chir_09  C4'  O1B  C5'  C3'  positiv
 LMU  chir_10  C5'  O5'  C4'  C6'  negativ

