# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:14:11 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: tetradecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCO[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
 LMD  LMD  'tetradecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside'  ligand  87  37  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LMD
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
 LMD  CBK  C  CH3   0  -0.661  17.2942  -0.3942   0.5296
 LMD  CBJ  C  CH2   0  -0.420  15.9262  -0.8755   0.9927
 LMD  CBI  C  CH2   0  -0.406  14.7772  -0.1754   0.2776
 LMD  CBH  C  CH2   0  -0.412  13.4037  -0.6516   0.7331
 LMD  CBG  C  CH2   0  -0.412  12.2540   0.0443   0.0159
 LMD  CBF  C  CH2   0  -0.412  10.8823  -0.4371   0.4718
 LMD  CBE  C  CH2   0  -0.412   9.7287   0.2538  -0.2439
 LMD  CBD  C  CH2   0  -0.412   8.3606  -0.2346   0.2150
 LMD  CBC  C  CH2   0  -0.413   7.2006   0.4543  -0.4924
 LMD  CBB  C  CH2   0  -0.412   5.8381  -0.0416  -0.0255
 LMD  CBA  C  CH2   0  -0.412   4.6693   0.6566  -0.7085
 LMD  CAZ  C  CH2   0  -0.426   3.3164   0.1521  -0.2236
 LMD  CAY  C  CH2   0  -0.465   2.1386   0.8908  -0.8479
 LMD  CAX  C  CH2   0  -0.142   0.8200   0.3561  -0.3307
 LMD  OAS  O  O2    0  -0.503  -0.2414   1.1591  -0.8280
 LMD  CAM  C  CH1   0   0.301  -1.4808   0.8765  -0.3032
 LMD  CAN  C  CH1   0  -0.026  -2.3590   2.1188  -0.4126
 LMD  OAT  O  OH1   0  -0.667  -1.8524   3.1862   0.3468
 LMD  CAO  C  CH1   0   0.016  -3.7307   1.7740   0.1426
 LMD  OAU  O  OH1   0  -0.677  -4.6444   2.8401  -0.0186
 LMD  OAV  O  O2    0  -0.495  -2.0585  -0.1685  -1.0438
 LMD  CAQ  C  CH1   0  -0.012  -3.3009  -0.6062  -0.5356
 LMD  CAR  C  CH2   0  -0.174  -3.7652  -1.7642  -1.3938
 LMD  OAW  O  OH1   0  -0.669  -2.8652  -2.8344  -1.2315
 LMD  CAP  C  CH1   0   0.014  -4.3093   0.5504  -0.5575
 LMD  O1   O  O2    0  -0.511  -5.4809   0.1525   0.1192
 LMD  C1   C  CH1   0   0.197  -6.7181   0.4616  -0.4553
 LMD  O5   O  O2    0  -0.494  -7.3070  -0.6588  -1.0360
 LMD  C5   C  CH1   0  -0.017  -7.6447  -1.7151  -0.1486
 LMD  C6   C  CH2   0  -0.161  -8.2224  -2.8327  -0.9903
 LMD  O6   O  OH1   0  -0.664  -7.2303  -3.2879  -1.8795
 LMD  C4   C  CH1   0   0.040  -8.6279  -1.2146   0.9078
 LMD  O4   O  OH1   0  -0.674  -8.8947  -2.2749   1.7919
 LMD  C3   C  CH1   0  -0.014  -8.0183  -0.0197   1.6284
 LMD  O3   O  OH1   0  -0.677  -8.9732   0.4486   2.5546
 LMD  C2   C  CH1   0   0.023  -7.6373   1.0554   0.6177
 LMD  O2   O  OH1   0  -0.704  -7.0755   2.1525   1.2899
 LMD  H1   H  HCH3  0   0.215  17.4303  -0.5654  -0.5399
 LMD  H2   H  HCH3  0   0.215  17.4165   0.6758   0.7078
 LMD  H3   H  HCH3  0   0.225  18.1005  -0.9103   1.0521
 LMD  H4   H  HCH2  0   0.210  15.8443  -1.9555   0.8350
 LMD  H5   H  HCH2  0   0.210  15.8284  -0.7200   2.0717
 LMD  H6   H  HCH2  0   0.205  14.8578   0.9061   0.4352
 LMD  H7   H  HCH2  0   0.205  14.8749  -0.3301  -0.8029
 LMD  H8   H  HCH2  0   0.206  13.3253  -1.7335   0.5778
 LMD  H9   H  HCH2  0   0.206  13.3057  -0.4948   1.8132
 LMD  H10  H  HCH2  0   0.206  12.3301   1.1261   0.1725
 LMD  H11  H  HCH2  0   0.206  12.3523  -0.1114  -1.0643
 LMD  H12  H  HCH2  0   0.206  10.8082  -1.5193   0.3166
 LMD  H13  H  HCH2  0   0.206  10.7845  -0.2809   1.5519
 LMD  H14  H  HCH2  0   0.206   9.8001   1.3359  -0.0869
 LMD  H15  H  HCH2  0   0.206   9.8259   0.0989  -1.3243
 LMD  H16  H  HCH2  0   0.206   8.2901  -1.3166   0.0564
 LMD  H17  H  HCH2  0   0.206   8.2663  -0.0827   1.2961
 LMD  H18  H  HCH2  0   0.207   7.2687   1.5360  -0.3313
 LMD  H19  H  HCH2  0   0.207   7.2921   0.3040  -1.5739
 LMD  H20  H  HCH2  0   0.208   5.7664  -1.1214  -0.1969
 LMD  H21  H  HCH2  0   0.207   5.7555   0.0967   1.0584
 LMD  H22  H  HCH2  0   0.209   4.7390   1.7356  -0.5324
 LMD  H23  H  HCH2  0   0.210   4.7437   0.5212  -1.7929
 LMD  H24  H  HCH2  0   0.216   3.2327  -0.9198  -0.4321
 LMD  H25  H  HCH2  0   0.214   3.2656   0.2527   0.8661
 LMD  H26  H  HCH2  0   0.223   2.2130   1.9572  -0.6140
 LMD  H27  H  HCH2  0   0.226   2.1766   0.8004  -1.9377
 LMD  H28  H  HCH2  0   0.211   0.6899  -0.6894  -0.6321
 LMD  H29  H  HCH2  0   0.207   0.8149   0.3808   0.7668
 LMD  H30  H  HCH1  0   0.188  -1.3989   0.5818   0.7604
 LMD  H31  H  HCH1  0   0.230  -2.4528   2.3878  -1.4757
 LMD  H32  H  HOH1  0   0.458  -1.0470   3.5039  -0.0738
 LMD  H33  H  HCH1  0   0.230  -3.6147   1.5281   1.2097
 LMD  H34  H  HOH1  0   0.469  -4.2988   3.6133   0.4429
 LMD  H35  H  HCH1  0   0.228  -3.1861  -0.9490   0.5059
 LMD  H36  H  HCH2  0   0.229  -4.7806  -2.0438  -1.0990
 LMD  H37  H  HCH2  0   0.198  -3.8159  -1.4270  -2.4389
 LMD  H38  H  HOH1  0   0.456  -3.1872  -3.5741  -1.7539
 LMD  H39  H  HCH1  0   0.242  -4.5295   0.8057  -1.6041
 LMD  H40  H  HCH1  0   0.255  -6.5928   1.1796  -1.2737
 LMD  H41  H  HCH1  0   0.227  -6.7463  -2.0882   0.3634
 LMD  H42  H  HCH2  0   0.212  -8.5627  -3.6302  -0.3217
 LMD  H43  H  HCH2  0   0.194  -9.1082  -2.4585  -1.5232
 LMD  H44  H  HOH1  0   0.456  -7.5833  -4.0464  -2.3530
 LMD  H45  H  HCH1  0   0.209  -9.5484  -0.8820   0.4004
 LMD  H46  H  HOH1  0   0.453  -9.4463  -1.9354   2.5046
 LMD  H47  H  HCH1  0   0.216  -7.1092  -0.3573   2.1483
 LMD  H48  H  HOH1  0   0.457  -8.5357   1.0509   3.1639
 LMD  H49  H  HCH1  0   0.211  -8.5532   1.3676   0.0931
 LMD  H50  H  HOH1  0   0.457  -6.2680   2.4489   0.8377

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
 LMD  O4   C4   single  1.406  0.020  1.406
 LMD  O6   C6   single  1.408  0.020  1.408
 LMD  C5   C6   single  1.514  0.020  1.514
 LMD  C5   C4   single  1.527  0.020  1.527
 LMD  C5   O5   single  1.420  0.020  1.420
 LMD  C4   C3   single  1.523  0.020  1.523
 LMD  C3   O3   single  1.410  0.020  1.410
 LMD  C3   C2   single  1.524  0.020  1.524
 LMD  O5   C1   single  1.393  0.020  1.393
 LMD  O2   C2   single  1.404  0.020  1.404
 LMD  C2   C1   single  1.533  0.020  1.533
 LMD  C1   O1   single  1.399  0.020  1.399
 LMD  O1   CAP  single  1.410  0.020  1.410
 LMD  OAU  CAO  single  1.413  0.020  1.413
 LMD  CAP  CAO  single  1.524  0.020  1.524
 LMD  CAP  CAQ  single  1.535  0.020  1.535
 LMD  CAR  CAQ  single  1.514  0.020  1.514
 LMD  CAR  OAW  single  1.408  0.020  1.408
 LMD  CAO  CAN  single  1.519  0.020  1.519
 LMD  CAQ  OAV  single  1.412  0.020  1.412
 LMD  CAN  OAT  single  1.405  0.020  1.405
 LMD  CAN  CAM  single  1.525  0.020  1.525
 LMD  OAV  CAM  single  1.405  0.020  1.405
 LMD  CAM  OAS  single  1.375  0.020  1.375
 LMD  OAS  CAX  single  1.421  0.020  1.421
 LMD  CAX  CAY  single  1.514  0.020  1.514
 LMD  CAY  CAZ  single  1.524  0.020  1.524
 LMD  CAZ  CBA  single  1.523  0.020  1.523
 LMD  CBA  CBB  single  1.523  0.020  1.523
 LMD  CBB  CBC  single  1.523  0.020  1.523
 LMD  CBC  CBD  single  1.523  0.020  1.523
 LMD  CBD  CBE  single  1.523  0.020  1.523
 LMD  CBE  CBF  single  1.523  0.020  1.523
 LMD  CBF  CBG  single  1.523  0.020  1.523
 LMD  CBG  CBH  single  1.523  0.020  1.523
 LMD  CBH  CBI  single  1.523  0.020  1.523
 LMD  CBI  CBJ  single  1.524  0.020  1.524
 LMD  CBJ  CBK  single  1.522  0.020  1.522
 LMD  CBK  H1   single  0.970  0.020  1.090
 LMD  CBK  H2   single  0.970  0.020  1.090
 LMD  CBK  H3   single  0.970  0.020  1.090
 LMD  CBJ  H4   single  0.970  0.020  1.090
 LMD  CBJ  H5   single  0.970  0.020  1.090
 LMD  CBI  H6   single  0.970  0.020  1.090
 LMD  CBI  H7   single  0.970  0.020  1.090
 LMD  CBH  H8   single  0.970  0.020  1.090
 LMD  CBH  H9   single  0.970  0.020  1.090
 LMD  CBG  H10  single  0.970  0.020  1.090
 LMD  CBG  H11  single  0.970  0.020  1.090
 LMD  CBF  H12  single  0.970  0.020  1.090
 LMD  CBF  H13  single  0.970  0.020  1.090
 LMD  CBE  H14  single  0.970  0.020  1.090
 LMD  CBE  H15  single  0.970  0.020  1.090
 LMD  CBD  H16  single  0.970  0.020  1.090
 LMD  CBD  H17  single  0.970  0.020  1.090
 LMD  CBC  H18  single  0.970  0.020  1.090
 LMD  CBC  H19  single  0.970  0.020  1.090
 LMD  CBB  H20  single  0.970  0.020  1.090
 LMD  CBB  H21  single  0.970  0.020  1.090
 LMD  CBA  H22  single  0.970  0.020  1.090
 LMD  CBA  H23  single  0.970  0.020  1.090
 LMD  CAZ  H24  single  0.970  0.020  1.090
 LMD  CAZ  H25  single  0.970  0.020  1.090
 LMD  CAY  H26  single  0.970  0.020  1.090
 LMD  CAY  H27  single  0.970  0.020  1.090
 LMD  CAX  H28  single  0.970  0.020  1.090
 LMD  CAX  H29  single  0.970  0.020  1.090
 LMD  CAM  H30  single  0.970  0.020  1.090
 LMD  CAN  H31  single  0.970  0.020  1.090
 LMD  OAT  H32  single  0.850  0.020  0.980
 LMD  CAO  H33  single  0.970  0.020  1.090
 LMD  OAU  H34  single  0.850  0.020  0.980
 LMD  CAQ  H35  single  0.970  0.020  1.090
 LMD  CAR  H36  single  0.970  0.020  1.090
 LMD  CAR  H37  single  0.970  0.020  1.090
 LMD  OAW  H38  single  0.850  0.020  0.980
 LMD  CAP  H39  single  0.970  0.020  1.090
 LMD  C1   H40  single  0.970  0.020  1.090
 LMD  C5   H41  single  0.970  0.020  1.090
 LMD  C6   H42  single  0.970  0.020  1.090
 LMD  C6   H43  single  0.970  0.020  1.090
 LMD  O6   H44  single  0.850  0.020  0.980
 LMD  C4   H45  single  0.970  0.020  1.090
 LMD  O4   H46  single  0.850  0.020  0.980
 LMD  C3   H47  single  0.970  0.020  1.090
 LMD  O3   H48  single  0.850  0.020  0.980
 LMD  C2   H49  single  0.970  0.020  1.090
 LMD  O2   H50  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
 LMD  H3   CBK  H2   107.62  3.000
 LMD  H3   CBK  H1   107.64  3.000
 LMD  H2   CBK  H1   107.44  3.000
 LMD  H3   CBK  CBJ  111.66  3.000
 LMD  H2   CBK  CBJ  111.15  3.000
 LMD  H1   CBK  CBJ  111.13  3.000
 LMD  H5   CBJ  H4   105.99  3.000
 LMD  H5   CBJ  CBI  109.27  3.000
 LMD  H4   CBJ  CBI  109.23  3.000
 LMD  H5   CBJ  CBK  109.59  3.000
 LMD  H4   CBJ  CBK  109.59  3.000
 LMD  CBI  CBJ  CBK  112.93  3.000
 LMD  H7   CBI  H6   105.94  3.000
 LMD  H7   CBI  CBH  109.33  3.000
 LMD  H6   CBI  CBH  109.37  3.000
 LMD  H7   CBI  CBJ  109.31  3.000
 LMD  H6   CBI  CBJ  109.30  3.000
 LMD  CBH  CBI  CBJ  113.32  3.000
 LMD  H9   CBH  H8   105.93  3.000
 LMD  H9   CBH  CBG  109.34  3.000
 LMD  H8   CBH  CBG  109.28  3.000
 LMD  H9   CBH  CBI  109.31  3.000
 LMD  H8   CBH  CBI  109.32  3.000
 LMD  CBG  CBH  CBI  113.38  3.000
 LMD  H11  CBG  H10  105.96  3.000
 LMD  H11  CBG  CBF  109.32  3.000
 LMD  H10  CBG  CBF  109.37  3.000
 LMD  H11  CBG  CBH  109.36  3.000
 LMD  H10  CBG  CBH  109.34  3.000
 LMD  CBF  CBG  CBH  113.22  3.000
 LMD  H13  CBF  H12  105.92  3.000
 LMD  H13  CBF  CBE  109.32  3.000
 LMD  H12  CBF  CBE  109.27  3.000
 LMD  H13  CBF  CBG  109.29  3.000
 LMD  H12  CBF  CBG  109.31  3.000
 LMD  CBE  CBF  CBG  113.45  3.000
 LMD  H15  CBE  H14  105.96  3.000
 LMD  H15  CBE  CBD  109.35  3.000
 LMD  H14  CBE  CBD  109.39  3.000
 LMD  H15  CBE  CBF  109.39  3.000
 LMD  H14  CBE  CBF  109.34  3.000
 LMD  CBD  CBE  CBF  113.15  3.000
 LMD  H17  CBD  H16  105.91  3.000
 LMD  H17  CBD  CBC  109.26  3.000
 LMD  H16  CBD  CBC  109.29  3.000
 LMD  H17  CBD  CBE  109.27  3.000
 LMD  H16  CBD  CBE  109.31  3.000
 LMD  CBC  CBD  CBE  113.51  3.000
 LMD  H19  CBC  H18  105.98  3.000
 LMD  H19  CBC  CBB  109.42  3.000
 LMD  H18  CBC  CBB  109.38  3.000
 LMD  H19  CBC  CBD  109.44  3.000
 LMD  H18  CBC  CBD  109.32  3.000
 LMD  CBB  CBC  CBD  113.05  3.000
 LMD  H21  CBB  H20  105.91  3.000
 LMD  H21  CBB  CBA  109.14  3.000
 LMD  H20  CBB  CBA  109.36  3.000
 LMD  H21  CBB  CBC  109.24  3.000
 LMD  H20  CBB  CBC  109.35  3.000
 LMD  CBA  CBB  CBC  113.56  3.000
 LMD  H23  CBA  H22  106.06  3.000
 LMD  H23  CBA  CAZ  109.54  3.000
 LMD  H22  CBA  CAZ  109.36  3.000
 LMD  H23  CBA  CBB  109.58  3.000
 LMD  H22  CBA  CBB  109.31  3.000
 LMD  CAZ  CBA  CBB  112.77  3.000
 LMD  H25  CAZ  H24  106.00  3.000
 LMD  H25  CAZ  CAY  109.09  3.000
 LMD  H24  CAZ  CAY  109.72  3.000
 LMD  H25  CAZ  CBA  109.11  3.000
 LMD  H24  CAZ  CBA  109.36  3.000
 LMD  CAY  CAZ  CBA  113.30  3.000
 LMD  H27  CAY  H26  106.92  3.000
 LMD  H27  CAY  CAX  109.96  3.000
 LMD  H26  CAY  CAX  109.29  3.000
 LMD  H27  CAY  CAZ  109.94  3.000
 LMD  H26  CAY  CAZ  109.40  3.000
 LMD  CAX  CAY  CAZ  111.22  3.000
 LMD  H29  CAX  H28  107.20  3.000
 LMD  H29  CAX  OAS  109.49  3.000
 LMD  H28  CAX  OAS  110.74  3.000
 LMD  H29  CAX  CAY  109.74  3.000
 LMD  H28  CAX  CAY  110.27  3.000
 LMD  OAS  CAX  CAY  109.36  3.000
 LMD  CAM  OAS  CAX  115.06  3.000
 LMD  H30  CAM  OAV  109.81  3.000
 LMD  H30  CAM  CAN  109.17  3.000
 LMD  OAV  CAM  CAN  109.34  3.000
 LMD  H30  CAM  OAS  110.78  3.000
 LMD  OAV  CAM  OAS  108.79  3.000
 LMD  CAN  CAM  OAS  108.91  3.000
 LMD  H31  CAN  CAO  109.36  3.000
 LMD  H31  CAN  OAT  111.55  3.000
 LMD  CAO  CAN  OAT  107.49  3.000
 LMD  H31  CAN  CAM  108.51  3.000
 LMD  OAT  CAN  CAM  111.87  3.000
 LMD  CAO  CAN  CAM  107.99  3.000
 LMD  H32  OAT  CAN  108.44  3.000
 LMD  H33  CAO  CAP  107.81  3.000
 LMD  H33  CAO  OAU  110.31  3.000
 LMD  CAP  CAO  OAU  107.93  3.000
 LMD  H33  CAO  CAN  108.04  3.000
 LMD  CAP  CAO  CAN  110.92  3.000
 LMD  OAU  CAO  CAN  111.76  3.000
 LMD  H34  OAU  CAO  108.58  3.000
 LMD  CAQ  OAV  CAM  113.74  3.000
 LMD  H35  CAQ  CAP  108.44  3.000
 LMD  H35  CAQ  CAR  109.25  3.000
 LMD  CAP  CAQ  CAR  111.52  3.000
 LMD  H35  CAQ  OAV  110.17  3.000
 LMD  CAR  CAQ  OAV  107.62  3.000
 LMD  CAP  CAQ  OAV  109.84  3.000
 LMD  H37  CAR  H36  106.97  3.000
 LMD  H37  CAR  OAW  111.86  3.000
 LMD  H36  CAR  OAW  111.60  3.000
 LMD  H37  CAR  CAQ  108.57  3.000
 LMD  H36  CAR  CAQ  109.10  3.000
 LMD  OAW  CAR  CAQ  108.66  3.000
 LMD  H38  OAW  CAR  107.95  3.000
 LMD  H39  CAP  O1   110.84  3.000
 LMD  H39  CAP  CAQ  108.68  3.000
 LMD  O1   CAP  CAQ  109.05  3.000
 LMD  H39  CAP  CAO  109.08  3.000
 LMD  CAQ  CAP  CAO  110.44  3.000
 LMD  O1   CAP  CAO  108.75  3.000
 LMD  C1   O1   CAP  118.39  3.000
 LMD  H40  C1   C2   109.73  3.000
 LMD  H40  C1   O5   105.31  3.000
 LMD  C2   C1   O5   110.49  3.000
 LMD  H40  C1   O1   110.51  3.000
 LMD  C2   C1   O1   109.18  3.000
 LMD  O5   C1   O1   111.56  3.000
 LMD  C5   O5   C1   116.00  3.000
 LMD  H41  C5   C4   108.37  3.000
 LMD  H41  C5   C6   108.68  3.000
 LMD  C4   C5   C6   112.39  3.000
 LMD  H41  C5   O5   110.43  3.000
 LMD  C4   C5   O5   109.97  3.000
 LMD  C6   C5   O5   107.00  3.000
 LMD  H43  C6   H42  107.06  3.000
 LMD  H43  C6   O6   111.82  3.000
 LMD  H42  C6   O6   111.66  3.000
 LMD  H43  C6   C5   109.01  3.000
 LMD  H42  C6   C5   108.47  3.000
 LMD  O6   C6   C5   108.73  3.000
 LMD  H44  O6   C6   107.91  3.000
 LMD  H45  C4   C3   108.38  3.000
 LMD  H45  C4   O4   111.00  3.000
 LMD  C3   C4   O4   111.72  3.000
 LMD  H45  C4   C5   108.54  3.000
 LMD  C3   C4   C5   109.07  3.000
 LMD  O4   C4   C5   108.05  3.000
 LMD  H46  O4   C4   107.95  3.000
 LMD  H47  C3   C2   108.86  3.000
 LMD  H47  C3   O3   110.55  3.000
 LMD  C2   C3   O3   111.75  3.000
 LMD  H47  C3   C4   108.28  3.000
 LMD  C2   C3   C4   109.86  3.000
 LMD  O3   C3   C4   107.48  3.000
 LMD  H48  O3   C3   108.42  3.000
 LMD  H49  C2   O2   109.85  3.000
 LMD  H49  C2   C3   107.95  3.000
 LMD  O2   C2   C3   109.50  3.000
 LMD  H49  C2   C1   105.98  3.000
 LMD  O2   C2   C1   113.45  3.000
 LMD  C3   C2   C1   109.94  3.000
 LMD  H50  O2   C2   110.37  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
 LMD  Var_01  H28  CAX  OAS  CAM    65.73  30.0  3
 LMD  Var_02  CBH  CBI  CBJ  CBK   179.93  30.0  1
 LMD  Var_03  CBG  CBH  CBI  CBJ  -179.82  30.0  1
 LMD  Var_04  CBF  CBG  CBH  CBI   179.86  30.0  1
 LMD  Var_05  CBE  CBF  CBG  CBH  -179.90  30.0  1
 LMD  Var_06  CBD  CBE  CBF  CBG   179.88  30.0  1
 LMD  Var_07  CBC  CBD  CBE  CBF   179.81  30.0  1
 LMD  Var_08  CBB  CBC  CBD  CBE  -179.99  30.0  1
 LMD  Var_09  CBA  CBB  CBC  CBD   179.02  30.0  1
 LMD  Var_10  CAZ  CBA  CBB  CBC  -179.72  30.0  1
 LMD  Var_11  CAY  CAZ  CBA  CBB   177.12  30.0  2
 LMD  Var_12  CAX  CAY  CAZ  CBA  -179.80  30.0  1
 LMD  Var_13  OAS  CAX  CAY  CAZ   174.00  30.0  2
 LMD  Var_14  H1   CBK  CBJ  CBI   -59.64  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
 LMD  chir_01  CAM  CAN  OAV  OAS  negativ
 LMD  chir_02  CAN  OAT  CAM  CAO  negativ
 LMD  chir_03  CAO  OAU  CAN  CAP  positiv
 LMD  chir_04  CAQ  OAV  CAP  CAR  negativ
 LMD  chir_05  CAP  O1   CAO  CAQ  negativ
 LMD  chir_06  C1   O1   O5   C2   negativ
 LMD  chir_07  C5   O5   C6   C4   positiv
 LMD  chir_08  C4   O4   C5   C3   positiv
 LMD  chir_09  C3   O3   C2   C4   positiv
 LMD  chir_10  C2   O2   C3   C1   positiv

