# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 07:59:25 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: dodecyl 4-O-alpha-D-glucopyranosyl-beta-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
 LMT  LMT  'dodecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside'  D-saccharide  81  35  .  2013-09-09  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LMT
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
 LMT  C1B   C  CH1   0   0.237   5.8171   0.5735  -26.2285
 LMT  C2B   C  CH1   0   0.017   4.6170   0.2448  -25.3391
 LMT  C3B   C  CH1   0   0.003   4.3168  -1.2465  -25.3549
 LMT  C4B   C  CH1   0   0.013   4.1578  -1.7086  -26.7987
 LMT  C5B   C  CH1   0  -0.022   5.4193  -1.3414  -27.5863
 LMT  C6B   C  CH2   0  -0.198   5.3694  -1.7197  -29.0498
 LMT  O1B   O  O2    0  -0.512   6.9717   0.0711  -25.6286
 LMT  O2B   O  OH1   0  -0.674   4.8999   0.7186  -24.0413
 LMT  O3B   O  OH1   0  -0.669   3.1464  -1.4493  -24.6021
 LMT  O4'   O  OH1   0  -0.671   3.9526  -3.1027  -26.7794
 LMT  O5B   O  O2    0  -0.495   5.6408   0.0614  -27.5114
 LMT  O6B   O  OH1   0  -0.666   4.2624  -1.1073  -29.6649
 LMT  C1'   C  CH1   0   0.324  10.6947   1.3284  -24.4171
 LMT  C2'   C  CH1   0  -0.003   9.5493   2.2455  -24.0098
 LMT  C3'   C  CH1   0  -0.013   8.2379   1.4880  -24.1762
 LMT  C4'   C  CH1   0   0.007   8.1106   0.9072  -25.5840
 LMT  C5'   C  CH1   0  -0.015   9.3557   0.0861  -25.9271
 LMT  C6'   C  CH2   0  -0.165   9.3555  -0.3817  -27.3669
 LMT  O2'   O  OH1   0  -0.667   9.7521   2.6411  -22.6785
 LMT  O3'   O  OH1   0  -0.692   7.1936   2.3750  -23.8693
 LMT  O5'   O  O2    0  -0.497  10.4964   0.8950  -25.7418
 LMT  O6'   O  OH1   0  -0.664  10.4972  -1.1746  -27.5839
 LMT  C2    C  CH2   0  -0.468  14.2749   2.0617  -24.5998
 LMT  C3    C  CH2   0  -0.443  14.5008   2.4183  -26.0690
 LMT  C4    C  CH2   0  -0.427  13.5007   3.3772  -26.7143
 LMT  C5    C  CH2   0  -0.446  13.3536   4.7279  -26.0187
 LMT  C6    C  CH2   0  -0.445  14.6530   5.5112  -25.8435
 LMT  C7    C  CH2   0  -0.434  15.4400   5.7620  -27.1284
 LMT  C8    C  CH2   0  -0.432  14.7095   6.4689  -28.2706
 LMT  C9    C  CH2   0  -0.417  14.3077   7.9257  -28.0226
 LMT  C10   C  CH2   0  -0.415  12.9890   8.1405  -27.2854
 LMT  C11   C  CH2   0  -0.413  12.5870   9.6088  -27.2123
 LMT  C12   C  CH3   0  -0.659  11.2745   9.8248  -26.4722
 LMT  H1B   H  HCH1  0   0.252   5.8880   1.6596  -26.3556
 LMT  H2B   H  HCH1  0   0.237   3.7523   0.7752  -25.7617
 LMT  H3B   H  HCH1  0   0.213   5.1663  -1.7865  -24.9082
 LMT  H4B   H  HCH1  0   0.225   3.2954  -1.1873  -27.2343
 LMT  H5B   H  HCH1  0   0.230   6.2689  -1.8903  -27.1554
 LMT  H6'2  H  HCH2  0   0.218   6.3170  -1.4165  -29.5154
 LMT  H6'1  H  HCH2  0   0.208   5.3278  -2.8137  -29.1152
 LMT  H2O1  H  HOH1  0   0.467   4.0852   0.7488  -23.5291
 LMT  H3O1  H  HOH1  0   0.451   2.9708  -2.3953  -24.5700
 LMT  H4O1  H  HOH1  0   0.459   3.4394  -3.3536  -27.5528
 LMT  H6B   H  HOH1  0   0.457   4.2081  -1.4222  -30.5712
 LMT  H1'   H  HCH1  0   0.187  10.7169   0.4506  -23.7424
 LMT  H2'   H  HCH1  0   0.212   9.5469   3.1112  -24.6924
 LMT  H3'   H  HCH1  0   0.209   8.2513   0.6367  -23.4752
 LMT  H4'   H  HCH1  0   0.232   8.0202   1.7277  -26.3105
 LMT  H5'   H  HCH1  0   0.223   9.3954  -0.7913  -25.2605
 LMT  H6D   H  HCH2  0   0.219   8.4329  -0.9412  -27.5539
 LMT  H6E   H  HCH2  0   0.196   9.3373   0.5005  -28.0223
 LMT  H2O2  H  HOH1  0   0.449   8.9656   3.1155  -22.3886
 LMT  H3O2  H  HOH1  0   0.459   6.3703   1.8679  -23.7768
 LMT  H6'   H  HOH1  0   0.454  10.4636  -1.5049  -28.4859
 LMT  H12   H  HCH2  0   0.216  13.1222   0.7699  -23.3185
 LMT  H11   H  HCH2  0   0.207  12.9938   0.3989  -25.0396
 LMT  H22   H  HCH2  0   0.228  14.2593   2.9584  -23.9729
 LMT  H21   H  HCH2  0   0.235  15.1356   1.4799  -24.2584
 LMT  H32   H  HCH2  0   0.223  15.5075   2.8355  -26.1636
 LMT  H31   H  HCH2  0   0.219  14.5153   1.4893  -26.6486
 LMT  H42   H  HCH2  0   0.214  13.8118   3.5363  -27.7518
 LMT  H41   H  HCH2  0   0.220  12.5189   2.9048  -26.7758
 LMT  H52   H  HCH2  0   0.223  12.6378   5.3309  -26.5854
 LMT  H51   H  HCH2  0   0.218  12.8978   4.5828  -25.0357
 LMT  H62   H  HCH2  0   0.221  14.4283   6.4624  -25.3540
 LMT  H61   H  HCH2  0   0.221  15.3072   4.9802  -25.1441
 LMT  H72   H  HCH2  0   0.215  16.3340   6.3423  -26.8775
 LMT  H71   H  HCH2  0   0.217  15.8119   4.8047  -27.5071
 LMT  H82   H  HCH2  0   0.221  15.3776   6.4463  -29.1361
 LMT  H81   H  HCH2  0   0.212  13.8273   5.8941  -28.5733
 LMT  H92   H  HCH2  0   0.205  15.1140   8.4387  -27.4861
 LMT  H91   H  HCH2  0   0.211  14.2300   8.4300  -28.9914
 LMT  H102  H  HCH2  0   0.204  12.1978   7.5760  -27.7914
 LMT  H101  H  HCH2  0   0.216  13.0434   7.7382  -26.2708
 LMT  H112  H  HCH2  0   0.208  13.3825  10.1775  -26.7208
 LMT  H111  H  HCH2  0   0.208  12.5086  10.0137  -28.2262
 LMT  H123  H  HCH3  0   0.224  11.0050  10.8807  -26.4308
 LMT  H122  H  HCH3  0   0.214  10.4548   9.2939  -26.9600
 LMT  H121  H  HCH3  0   0.214  11.3370   9.4591  -25.4457
 LMT  O1'   O  O2    0  -0.489  11.8770   2.0255  -24.3729
 LMT  C1    C  CH2   0  -0.163  13.0464   1.2208  -24.3159

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
 LMT  C1B  C2B   single  1.530  0.020  1.530
 LMT  C1B  O1B   single  1.395  0.020  1.395
 LMT  C1B  O5B   single  1.393  0.020  1.393
 LMT  C1B  H1B   single  0.970  0.020  1.090
 LMT  C2B  C3B   single  1.521  0.020  1.521
 LMT  C2B  O2B   single  1.410  0.020  1.410
 LMT  C2B  H2B   single  0.970  0.020  1.090
 LMT  C3B  C4B   single  1.524  0.020  1.524
 LMT  C3B  O3B   single  1.406  0.020  1.406
 LMT  C3B  H3B   single  0.970  0.020  1.090
 LMT  C4B  C5B   single  1.532  0.020  1.532
 LMT  C4B  O4'   single  1.409  0.020  1.409
 LMT  C4B  H4B   single  0.970  0.020  1.090
 LMT  C5B  C6B   single  1.512  0.020  1.512
 LMT  C5B  O5B   single  1.422  0.020  1.422
 LMT  C5B  H5B   single  0.970  0.020  1.090
 LMT  C6B  O6B   single  1.407  0.020  1.407
 LMT  C6B  H6'2  single  0.970  0.020  1.090
 LMT  C6B  H6'1  single  0.970  0.020  1.090
 LMT  O1B  C4'   single  1.414  0.020  1.414
 LMT  O2B  H2O1  single  0.850  0.020  0.980
 LMT  O3B  H3O1  single  0.850  0.020  0.980
 LMT  O4'  H4O1  single  0.850  0.020  0.980
 LMT  O6B  H6B   single  0.850  0.020  0.980
 LMT  C1'  C2'   single  1.523  0.020  1.523
 LMT  C1'  O1'   single  1.373  0.020  1.373
 LMT  C1'  O5'   single  1.408  0.020  1.408
 LMT  C1'  H1'   single  0.970  0.020  1.090
 LMT  C2'  C3'   single  1.524  0.020  1.524
 LMT  C2'  O2'   single  1.404  0.020  1.404
 LMT  C2'  H2'   single  0.970  0.020  1.090
 LMT  C3'  C4'   single  1.528  0.020  1.528
 LMT  C3'  O3'   single  1.404  0.020  1.404
 LMT  C3'  H3'   single  0.970  0.020  1.090
 LMT  C4'  C5'   single  1.530  0.020  1.530
 LMT  C4'  H4'   single  0.970  0.020  1.090
 LMT  C5'  C6'   single  1.514  0.020  1.514
 LMT  C5'  O5'   single  1.411  0.020  1.411
 LMT  C5'  H5'   single  0.970  0.020  1.090
 LMT  C6'  O6'   single  1.407  0.020  1.407
 LMT  C6'  H6D   single  0.970  0.020  1.090
 LMT  C6'  H6E   single  0.970  0.020  1.090
 LMT  O1'  C1    single  1.421  0.020  1.421
 LMT  O2'  H2O2  single  0.850  0.020  0.980
 LMT  O3'  H3O2  single  0.850  0.020  0.980
 LMT  O6'  H6'   single  0.850  0.020  0.980
 LMT  C1   C2    single  1.516  0.020  1.516
 LMT  C1   H12   single  0.970  0.020  1.090
 LMT  C1   H11   single  0.970  0.020  1.090
 LMT  C2   C3    single  1.529  0.020  1.529
 LMT  C2   H22   single  0.970  0.020  1.090
 LMT  C2   H21   single  0.970  0.020  1.090
 LMT  C3   C4    single  1.528  0.020  1.528
 LMT  C3   H32   single  0.970  0.020  1.090
 LMT  C3   H31   single  0.970  0.020  1.090
 LMT  C4   C5    single  1.526  0.020  1.526
 LMT  C4   H42   single  0.970  0.020  1.090
 LMT  C4   H41   single  0.970  0.020  1.090
 LMT  C5   C6    single  1.527  0.020  1.527
 LMT  C5   H52   single  0.970  0.020  1.090
 LMT  C5   H51   single  0.970  0.020  1.090
 LMT  C6   C7    single  1.527  0.020  1.527
 LMT  C6   H62   single  0.970  0.020  1.090
 LMT  C6   H61   single  0.970  0.020  1.090
 LMT  C7   C8    single  1.529  0.020  1.529
 LMT  C7   H72   single  0.970  0.020  1.090
 LMT  C7   H71   single  0.970  0.020  1.090
 LMT  C8   C9    single  1.531  0.020  1.531
 LMT  C8   H82   single  0.970  0.020  1.090
 LMT  C8   H81   single  0.970  0.020  1.090
 LMT  C9   C10   single  1.526  0.020  1.526
 LMT  C9   H92   single  0.970  0.020  1.090
 LMT  C9   H91   single  0.970  0.020  1.090
 LMT  C10  C11   single  1.524  0.020  1.524
 LMT  C10  H102  single  0.970  0.020  1.090
 LMT  C10  H101  single  0.970  0.020  1.090
 LMT  C11  C12   single  1.522  0.020  1.522
 LMT  C11  H112  single  0.970  0.020  1.090
 LMT  C11  H111  single  0.970  0.020  1.090
 LMT  C12  H123  single  0.970  0.020  1.090
 LMT  C12  H122  single  0.970  0.020  1.090
 LMT  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
 LMT  H1B   C1B  O5B   105.42  3.000
 LMT  H1B   C1B  O1B   110.69  3.000
 LMT  O5B   C1B  O1B   111.63  3.000
 LMT  H1B   C1B  C2B   109.34  3.000
 LMT  O5B   C1B  C2B   110.94  3.000
 LMT  O1B   C1B  C2B   108.79  3.000
 LMT  H2B   C2B  O2B   110.47  3.000
 LMT  H2B   C2B  C3B   108.29  3.000
 LMT  O2B   C2B  C3B   112.24  3.000
 LMT  H2B   C2B  C1B   106.86  3.000
 LMT  O2B   C2B  C1B   107.79  3.000
 LMT  C3B   C2B  C1B   111.07  3.000
 LMT  H3B   C3B  O3B   110.74  3.000
 LMT  H3B   C3B  C4B   108.42  3.000
 LMT  O3B   C3B  C4B   112.12  3.000
 LMT  H3B   C3B  C2B   108.92  3.000
 LMT  O3B   C3B  C2B   107.46  3.000
 LMT  C4B   C3B  C2B   109.12  3.000
 LMT  H4B   C4B  O4'   111.15  3.000
 LMT  H4B   C4B  C5B   109.22  3.000
 LMT  O4'   C4B  C5B   111.35  3.000
 LMT  H4B   C4B  C3B   108.29  3.000
 LMT  O4'   C4B  C3B   107.58  3.000
 LMT  C5B   C4B  C3B   109.17  3.000
 LMT  H5B   C5B  O5B   110.58  3.000
 LMT  H5B   C5B  C6B   106.25  3.000
 LMT  O5B   C5B  C6B   107.62  3.000
 LMT  H5B   C5B  C4B   108.37  3.000
 LMT  O5B   C5B  C4B   109.73  3.000
 LMT  C6B   C5B  C4B   114.23  3.000
 LMT  H6'1  C6B  H6'2  106.43  3.000
 LMT  H6'1  C6B  O6B   112.23  3.000
 LMT  H6'2  C6B  O6B   111.93  3.000
 LMT  H6'1  C6B  C5B   107.96  3.000
 LMT  H6'2  C6B  C5B   108.22  3.000
 LMT  O6B   C6B  C5B   109.89  3.000
 LMT  C4'   O1B  C1B   117.87  3.000
 LMT  H2O1  O2B  C2B   109.29  3.000
 LMT  H3O1  O3B  C3B   108.14  3.000
 LMT  H4O1  O4'  C4B   108.95  3.000
 LMT  C5B   O5B  C1B   115.53  3.000
 LMT  H6B   O6B  C6B   108.31  3.000
 LMT  H1'   C1'  O5'   109.40  3.000
 LMT  H1'   C1'  O1'   111.44  3.000
 LMT  O5'   C1'  O1'   107.93  3.000
 LMT  H1'   C1'  C2'   109.24  3.000
 LMT  O5'   C1'  C2'   109.34  3.000
 LMT  O1'   C1'  C2'   109.47  3.000
 LMT  H2'   C2'  O2'   111.49  3.000
 LMT  H2'   C2'  C3'   108.72  3.000
 LMT  O2'   C2'  C3'   111.60  3.000
 LMT  H2'   C2'  C1'   107.99  3.000
 LMT  O2'   C2'  C1'   108.35  3.000
 LMT  C3'   C2'  C1'   108.59  3.000
 LMT  H3'   C3'  O3'   110.96  3.000
 LMT  H3'   C3'  C4'   107.05  3.000
 LMT  O3'   C3'  C4'   112.30  3.000
 LMT  H3'   C3'  C2'   107.69  3.000
 LMT  O3'   C3'  C2'   107.59  3.000
 LMT  C4'   C3'  C2'   111.18  3.000
 LMT  H4'   C4'  C5'   108.61  3.000
 LMT  H4'   C4'  C3'   109.38  3.000
 LMT  C5'   C4'  C3'   110.04  3.000
 LMT  H4'   C4'  O1B   110.75  3.000
 LMT  C5'   C4'  O1B   109.34  3.000
 LMT  C3'   C4'  O1B   108.72  3.000
 LMT  H5'   C5'  O5'   110.35  3.000
 LMT  H5'   C5'  C6'   109.21  3.000
 LMT  O5'   C5'  C6'   107.59  3.000
 LMT  H5'   C5'  C4'   108.71  3.000
 LMT  O5'   C5'  C4'   108.71  3.000
 LMT  C6'   C5'  C4'   112.27  3.000
 LMT  H6E   C6'  H6D   107.11  3.000
 LMT  H6E   C6'  O6'   111.95  3.000
 LMT  H6D   C6'  O6'   111.69  3.000
 LMT  H6E   C6'  C5'   108.60  3.000
 LMT  H6D   C6'  C5'   108.68  3.000
 LMT  O6'   C6'  C5'   108.71  3.000
 LMT  H2O2  O2'  C2'   107.84  3.000
 LMT  H3O2  O3'  C3'   108.75  3.000
 LMT  C5'   O5'  C1'   114.46  3.000
 LMT  H6'   O6'  C6'   108.07  3.000
 LMT  H21   C2   H22   105.57  3.000
 LMT  H21   C2   C3    107.93  3.000
 LMT  H22   C2   C3    111.20  3.000
 LMT  H21   C2   C1    106.51  3.000
 LMT  H22   C2   C1    109.62  3.000
 LMT  C3    C2   C1    115.42  3.000
 LMT  H31   C3   H32   105.41  3.000
 LMT  H31   C3   C4    108.51  3.000
 LMT  H32   C3   C4    109.05  3.000
 LMT  H31   C3   C2    108.23  3.000
 LMT  H32   C3   C2    107.94  3.000
 LMT  C4    C3   C2    117.09  3.000
 LMT  H41   C4   H42   105.38  3.000
 LMT  H41   C4   C5    108.78  3.000
 LMT  H42   C4   C5    109.31  3.000
 LMT  H41   C4   C3    109.93  3.000
 LMT  H42   C4   C3    107.78  3.000
 LMT  C5    C4   C3    115.20  3.000
 LMT  H51   C5   H52   105.44  3.000
 LMT  H51   C5   C6    108.65  3.000
 LMT  H52   C5   C6    109.47  3.000
 LMT  H51   C5   C4    109.42  3.000
 LMT  H52   C5   C4    108.34  3.000
 LMT  C6    C5   C4    115.09  3.000
 LMT  H61   C6   H62   104.99  3.000
 LMT  H61   C6   C7    108.00  3.000
 LMT  H62   C6   C7    109.86  3.000
 LMT  H61   C6   C5    109.44  3.000
 LMT  H62   C6   C5    108.83  3.000
 LMT  C7    C6   C5    115.22  3.000
 LMT  H71   C7   H72   105.39  3.000
 LMT  H71   C7   C8    107.95  3.000
 LMT  H72   C7   C8    108.43  3.000
 LMT  H71   C7   C6    108.81  3.000
 LMT  H72   C7   C6    108.36  3.000
 LMT  C8    C7   C6    117.26  3.000
 LMT  H81   C8   H82   105.21  3.000
 LMT  H81   C8   C9    109.43  3.000
 LMT  H82   C8   C9    107.94  3.000
 LMT  H81   C8   C7    110.40  3.000
 LMT  H82   C8   C7    106.84  3.000
 LMT  C9    C8   C7    116.37  3.000
 LMT  H91   C9   H92   105.65  3.000
 LMT  H91   C9   C10   107.54  3.000
 LMT  H92   C9   C10   109.48  3.000
 LMT  H91   C9   C8    108.27  3.000
 LMT  H92   C9   C8    109.36  3.000
 LMT  C10   C9   C8    116.03  3.000
 LMT  H101  C10  H102  105.97  3.000
 LMT  H101  C10  C11   108.86  3.000
 LMT  H102  C10  C11   109.15  3.000
 LMT  H101  C10  C9    110.71  3.000
 LMT  H102  C10  C9    109.17  3.000
 LMT  C11   C10  C9    112.75  3.000
 LMT  H111  C11  H112  106.01  3.000
 LMT  H111  C11  C12   109.64  3.000
 LMT  H112  C11  C12   109.55  3.000
 LMT  H111  C11  C10   109.32  3.000
 LMT  H112  C11  C10   109.30  3.000
 LMT  C12   C11  C10   112.79  3.000
 LMT  H121  C12  H122  107.47  3.000
 LMT  H121  C12  H123  107.62  3.000
 LMT  H122  C12  H123  107.59  3.000
 LMT  H121  C12  C11   111.13  3.000
 LMT  H122  C12  C11   111.17  3.000
 LMT  H123  C12  C11   111.65  3.000
 LMT  C1    O1'  C1'   114.99  3.000
 LMT  H11   C1   H12   107.18  3.000
 LMT  H11   C1   C2    109.34  3.000
 LMT  H12   C1   C2    110.02  3.000
 LMT  H11   C1   O1'   111.01  3.000
 LMT  H12   C1   O1'   109.03  3.000
 LMT  C2    C1   O1'   110.21  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
 LMT  Var_01  C2    C1   O1'  C1'   166.65  30.0  3
 LMT  Var_02  C3    C2   C1   O1'   -76.54  30.0  3
 LMT  Var_03  C4    C3   C2   C1     68.20  30.0  3
 LMT  Var_04  C5    C4   C3   C2     56.91  30.0  3
 LMT  Var_05  C6    C5   C4   C3     55.52  30.0  3
 LMT  Var_06  C7    C6   C5   C4     55.13  30.0  3
 LMT  Var_07  C8    C7   C6   C5     55.95  30.0  3
 LMT  Var_08  C9    C8   C7   C6     66.41  30.0  3
 LMT  Var_09  C10   C9   C8   C7    -84.45  30.0  3
 LMT  Var_10  C11   C10  C9   C8   -173.75  30.0  3
 LMT  Var_11  C12   C11  C10  C9   -179.77  30.0  3
 LMT  Var_12  H123  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
 LMT  chir_01  C1B  C2B  O1B  O5B  negativ
 LMT  chir_02  C2B  O2B  C1B  C3B  negativ
 LMT  chir_03  C3B  O3B  C2B  C4B  positiv
 LMT  chir_04  C4B  O4'  C5B  C3B  positiv
 LMT  chir_05  C5B  O5B  C4B  C6B  negativ
 LMT  chir_06  C1'  C2'  O1'  O5'  positiv
 LMT  chir_07  C2'  O2'  C1'  C3'  negativ
 LMT  chir_08  C3'  O3'  C2'  C4'  positiv
 LMT  chir_09  C4'  O1B  C5'  C3'  positiv
 LMT  chir_10  C5'  O5'  C4'  C6'  negativ

