# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 14:11:11 2020
#   Inital geometry file: a 234 line input string
#   Ligand name: N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxy-16-phenylhexadecan-2-yl]octanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCc2ccccc2
#
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
 7LM  7LM  N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxy-16-phenylhexadecan-2-yl]octanamide  ligand  109  46  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7LM
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
 7LM  C5   C  CH1   0  -0.013    7.2717  -1.2808   0.6886
 7LM  C6   C  CH2   0  -0.161    8.4292  -0.3141   0.5644
 7LM  C2   C  CH1   0  -0.017    6.2109  -3.9313   0.7831
 7LM  C4   C  CH1   0  -0.002    7.2807  -2.0386   2.0090
 7LM  CAA  C  CH3   0  -0.662   10.3134   7.7047   1.7309
 7LM  CAB  C  CH2   0  -0.419    9.6177   6.9805   0.5871
 7LM  CAC  C  CH2   0  -0.406    8.6123   5.9401   1.0662
 7LM  CAD  C  CH2   0  -0.411    7.9231   5.2018  -0.0732
 7LM  CAE  C  CH2   0  -0.417    6.9324   4.1468   0.4026
 7LM  CAF  C  CH2   0  -0.409    6.2915   3.3765  -0.7442
 7LM  CAG  C  CH2   0  -0.585    5.3249   2.3144  -0.2480
 7LM  OAI  O  O     0  -0.510    5.0312   1.5698  -2.5214
 7LM  NAJ  N  NH1   0  -0.624    4.1800   0.2931  -0.8679
 7LM  CAK  C  CH1   0  -0.175    3.6979  -0.7798  -1.7060
 7LM  CAL  C  CH2   0  -0.136    4.7894  -1.8318  -1.8735
 7LM  O1   O  O2    0  -0.493    5.0210  -2.4357  -0.6178
 7LM  C1   C  CH1   0   0.256    6.2474  -3.0710  -0.4836
 7LM  O5   O  O2    0  -0.499    7.3156  -2.1672  -0.4174
 7LM  O6   O  OH1   0  -0.655    8.2354   0.4642  -0.5929
 7LM  O4   O  OH1   0  -0.674    8.5231  -2.6794   2.1694
 7LM  C3   C  CH1   0   0.002    6.1269  -3.0390   2.0149
 7LM  O3   O  OH1   0  -0.678    6.2149  -3.7832   3.2078
 7LM  O2   O  OH1   0  -0.669    5.1176  -4.8148   0.8057
 7LM  CAY  C  CH1   0   0.039    2.3813  -1.3757  -1.1689
 7LM  OAZ  O  OH1   0  -0.659    2.0320  -2.4917  -1.9552
 7LM  CBA  C  CH1   0   0.006    1.2287  -0.3501  -1.0878
 7LM  OBB  O  OH1   0  -0.658    1.4690   0.6026  -0.0722
 7LM  CBC  C  CH2   0  -0.452   -0.1280  -1.0254  -0.8956
 7LM  CBD  C  CH2   0  -0.409   -1.2914  -0.0419  -0.8332
 7LM  CBE  C  CH2   0  -0.413   -2.6347  -0.7450  -0.6806
 7LM  CBF  C  CH2   0  -0.412   -3.8155   0.2168  -0.6358
 7LM  CBG  C  CH2   0  -0.412   -5.1562  -0.4870  -0.4671
 7LM  CBH  C  CH2   0  -0.412   -6.3399   0.4717  -0.4298
 7LM  CBI  C  CH2   0  -0.412   -7.6797  -0.2327  -0.2562
 7LM  CBJ  C  CH2   0  -0.412   -8.8631   0.7264  -0.2228
 7LM  CBK  C  CH2   0  -0.413  -10.2040   0.0242  -0.0485
 7LM  CBL  C  CH2   0  -0.417  -11.3834   0.9882  -0.0167
 7LM  CBM  C  CH2   0  -0.410  -12.7257   0.2895   0.1571
 7LM  CBN  C  CH2   0  -0.506  -13.8979   1.2719   0.1942
 7LM  CBO  C  CR6   0   0.140  -15.2200   0.5788   0.3670
 7LM  CBP  C  CR16  0  -0.315  -15.7320   0.3191   1.6369
 7LM  CBQ  C  CR16  0  -0.240  -16.9354  -0.3556   1.7977
 7LM  CBR  C  CR16  0  -0.276  -17.6490  -0.7848   0.6860
 7LM  CBS  C  CR16  0  -0.240  -17.1494  -0.5326  -0.5854
 7LM  CBT  C  CR16  0  -0.314  -15.9454   0.1420  -0.7398
 7LM  H1   H  HCH1  0   0.228    6.3471  -0.6898   0.6687
 7LM  H2   H  HCH2  0   0.200    8.4441   0.3030   1.4725
 7LM  H3   H  HCH2  0   0.205    9.3785  -0.8615   0.5290
 7LM  H4   H  HCH1  0   0.228    7.1588  -4.4838   0.8187
 7LM  H5   H  HCH1  0   0.231    7.1096  -1.3064   2.8131
 7LM  H6   H  HCH3  0   0.216    9.5939   8.2314   2.3606
 7LM  H7   H  HCH3  0   0.216   10.8551   7.0040   2.3689
 7LM  H8   H  HCH3  0   0.225   11.0306   8.4395   1.3630
 7LM  H9   H  HCH2  0   0.210    9.1078   7.7080  -0.0522
 7LM  H10  H  HCH2  0   0.210   10.3651   6.4929  -0.0465
 7LM  H11  H  HCH2  0   0.206    9.1222   5.2155   1.7112
 7LM  H12  H  HCH2  0   0.206    7.8592   6.4273   1.6954
 7LM  H13  H  HCH2  0   0.208    7.4067   5.9234  -0.7157
 7LM  H14  H  HCH2  0   0.205    8.6805   4.7233  -0.7041
 7LM  H15  H  HCH2  0   0.208    7.4483   3.4400   1.0626
 7LM  H16  H  HCH2  0   0.209    6.1578   4.6231   1.0136
 7LM  H17  H  HCH2  0   0.216    5.7771   4.0710  -1.4132
 7LM  H18  H  HCH2  0   0.220    7.0771   2.9011  -1.3349
 7LM  H19  H  HCH2  0   0.252    5.8021   1.7243   0.5399
 7LM  H20  H  HCH2  0   0.262    4.4498   2.7796   0.2178
 7LM  H21  H  HNH1  0   0.389    4.0704   0.1962   0.1277
 7LM  H22  H  HCH1  0   0.256    3.4978  -0.3634  -2.6988
 7LM  H23  H  HCH2  0   0.217    4.5041  -2.5860  -2.6148
 7LM  H24  H  HCH2  0   0.228    5.6870  -1.3284  -2.2457
 7LM  H25  H  HCH1  0   0.227    6.4597  -3.7015  -1.3590
 7LM  H26  H  HOH1  0   0.453    8.9497   1.1049  -0.6435
 7LM  H27  H  HOH1  0   0.450    8.4533  -3.2706   2.9270
 7LM  H28  H  HCH1  0   0.219    5.1865  -2.4704   1.9805
 7LM  H29  H  HOH1  0   0.454    5.6154  -4.5346   3.1423
 7LM  H30  H  HOH1  0   0.459    5.3238  -5.5764   0.2555
 7LM  H31  H  HCH1  0   0.232    2.5474  -1.7723  -0.1600
 7LM  H32  H  HOH1  0   0.446    1.8334  -2.1924  -2.8497
 7LM  H33  H  HCH1  0   0.220    1.2057   0.2210  -2.0257
 7LM  H34  H  HOH1  0   0.441    1.3496   0.1664   0.7788
 7LM  H35  H  HCH2  0   0.226   -0.3066  -1.7267  -1.7125
 7LM  H36  H  HCH2  0   0.214   -0.1053  -1.6298   0.0211
 7LM  H37  H  HCH2  0   0.212   -1.1563   0.6562  -0.0026
 7LM  H38  H  HCH2  0   0.209   -1.3004   0.5658  -1.7455
 7LM  H39  H  HCH2  0   0.207   -2.7735  -1.4503  -1.5076
 7LM  H40  H  HCH2  0   0.207   -2.6258  -1.3501   0.2333
 7LM  H41  H  HCH2  0   0.206   -3.6735   0.9280   0.1855
 7LM  H42  H  HCH2  0   0.206   -3.8307   0.8146  -1.5542
 7LM  H43  H  HCH2  0   0.206   -5.2955  -1.2026  -1.2852
 7LM  H44  H  HCH2  0   0.206   -5.1416  -1.0806   0.4541
 7LM  H45  H  HCH2  0   0.206   -6.1996   1.1895   0.3860
 7LM  H46  H  HCH2  0   0.206   -6.3565   1.0627  -1.3527
 7LM  H47  H  HCH2  0   0.206   -7.8192  -0.9524  -1.0705
 7LM  H48  H  HCH2  0   0.206   -7.6641  -0.8215   0.6682
 7LM  H49  H  HCH2  0   0.207   -8.7230   1.4465   0.5911
 7LM  H50  H  HCH2  0   0.206   -8.8785   1.3147  -1.1474
 7LM  H51  H  HCH2  0   0.208  -10.3452  -0.6958  -0.8621
 7LM  H52  H  HCH2  0   0.208  -10.1903  -0.5629   0.8767
 7LM  H53  H  HCH2  0   0.210  -11.2420   1.7075   0.7975
 7LM  H54  H  HCH2  0   0.210  -11.3968   1.5760  -0.9414
 7LM  H55  H  HCH2  0   0.219  -12.8775  -0.4246  -0.6591
 7LM  H56  H  HCH2  0   0.219  -12.7189  -0.2982   1.0812
 7LM  H57  H  HCH2  0   0.236  -13.7429   1.9827   1.0105
 7LM  H58  H  HCH2  0   0.236  -13.9048   1.8566  -0.7303
 7LM  H59  H  HCR6  0   0.244  -15.1860   0.6532   2.5119
 7LM  H60  H  HCR6  0   0.252  -17.3186  -0.5421   2.7929
 7LM  H61  H  HCR6  0   0.252  -18.5879  -1.3089   0.8099
 7LM  H62  H  HCR6  0   0.251  -17.6998  -0.8571  -1.4595
 7LM  H63  H  HCR6  0   0.244  -15.5650   0.3373  -1.7360
 7LM  CAH  C  C     0   0.577    4.8431   1.3679  -1.3288

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
 7LM  O4   C4   single    1.407  0.020  1.407
 7LM  O3   C3   single    1.409  0.020  1.409
 7LM  C4   C3   single    1.527  0.020  1.527
 7LM  C4   C5   single    1.522  0.020  1.522
 7LM  C6   O6   single    1.408  0.020  1.408
 7LM  C6   C5   single    1.513  0.020  1.513
 7LM  C3   C2   single    1.523  0.020  1.523
 7LM  C5   O5   single    1.418  0.020  1.418
 7LM  O5   C1   single    1.401  0.020  1.401
 7LM  C2   C1   single    1.532  0.020  1.532
 7LM  C2   O2   single    1.406  0.020  1.406
 7LM  C1   O1   single    1.388  0.020  1.388
 7LM  O1   CAL  single    1.412  0.020  1.412
 7LM  CAF  CAG  single    1.519  0.020  1.519
 7LM  CAF  CAE  single    1.523  0.020  1.523
 7LM  CAG  CAH  single    1.515  0.020  1.515
 7LM  CAL  CAK  single    1.525  0.020  1.525
 7LM  CAH  NAJ  single    1.344  0.020  1.344
 7LM  CAH  OAI  double    1.224  0.020  1.224
 7LM  NAJ  CAK  single    1.444  0.020  1.444
 7LM  CAE  CAD  single    1.523  0.020  1.523
 7LM  CAK  CAY  single    1.542  0.020  1.542
 7LM  CAD  CAC  single    1.523  0.020  1.523
 7LM  CAY  OAZ  single    1.409  0.020  1.409
 7LM  CAY  CBA  single    1.545  0.020  1.545
 7LM  CAC  CAB  single    1.524  0.020  1.524
 7LM  CBA  OBB  single    1.413  0.020  1.413
 7LM  CBA  CBC  single    1.528  0.020  1.528
 7LM  CAB  CAA  single    1.522  0.020  1.522
 7LM  CBC  CBD  single    1.525  0.020  1.525
 7LM  CBE  CBD  single    1.524  0.020  1.524
 7LM  CBE  CBF  single    1.524  0.020  1.524
 7LM  CBF  CBG  single    1.524  0.020  1.524
 7LM  CBG  CBH  single    1.524  0.020  1.524
 7LM  CBH  CBI  single    1.524  0.020  1.524
 7LM  CBI  CBJ  single    1.524  0.020  1.524
 7LM  CBJ  CBK  single    1.524  0.020  1.524
 7LM  CBK  CBL  single    1.524  0.020  1.524
 7LM  CBL  CBM  single    1.523  0.020  1.523
 7LM  CBM  CBN  single    1.530  0.020  1.530
 7LM  CBT  CBS  aromatic  1.389  0.020  1.389
 7LM  CBT  CBO  aromatic  1.394  0.020  1.394
 7LM  CBS  CBR  aromatic  1.389  0.020  1.389
 7LM  CBO  CBN  single    1.503  0.020  1.503
 7LM  CBO  CBP  aromatic  1.394  0.020  1.394
 7LM  CBR  CBQ  aromatic  1.389  0.020  1.389
 7LM  CBP  CBQ  aromatic  1.389  0.020  1.389
 7LM  C5   H1   single    0.970  0.020  1.090
 7LM  C6   H2   single    0.970  0.020  1.090
 7LM  C6   H3   single    0.970  0.020  1.090
 7LM  C2   H4   single    0.970  0.020  1.090
 7LM  C4   H5   single    0.970  0.020  1.090
 7LM  CAA  H6   single    0.970  0.020  1.090
 7LM  CAA  H7   single    0.970  0.020  1.090
 7LM  CAA  H8   single    0.970  0.020  1.090
 7LM  CAB  H9   single    0.970  0.020  1.090
 7LM  CAB  H10  single    0.970  0.020  1.090
 7LM  CAC  H11  single    0.970  0.020  1.090
 7LM  CAC  H12  single    0.970  0.020  1.090
 7LM  CAD  H13  single    0.970  0.020  1.090
 7LM  CAD  H14  single    0.970  0.020  1.090
 7LM  CAE  H15  single    0.970  0.020  1.090
 7LM  CAE  H16  single    0.970  0.020  1.090
 7LM  CAF  H17  single    0.970  0.020  1.090
 7LM  CAF  H18  single    0.970  0.020  1.090
 7LM  CAG  H19  single    0.970  0.020  1.090
 7LM  CAG  H20  single    0.970  0.020  1.090
 7LM  NAJ  H21  single    0.860  0.020  1.020
 7LM  CAK  H22  single    0.970  0.020  1.090
 7LM  CAL  H23  single    0.970  0.020  1.090
 7LM  CAL  H24  single    0.970  0.020  1.090
 7LM  C1   H25  single    0.970  0.020  1.090
 7LM  O6   H26  single    0.850  0.020  0.980
 7LM  O4   H27  single    0.850  0.020  0.980
 7LM  C3   H28  single    0.970  0.020  1.090
 7LM  O3   H29  single    0.850  0.020  0.980
 7LM  O2   H30  single    0.850  0.020  0.980
 7LM  CAY  H31  single    0.970  0.020  1.090
 7LM  OAZ  H32  single    0.850  0.020  0.980
 7LM  CBA  H33  single    0.970  0.020  1.090
 7LM  OBB  H34  single    0.850  0.020  0.980
 7LM  CBC  H35  single    0.970  0.020  1.090
 7LM  CBC  H36  single    0.970  0.020  1.090
 7LM  CBD  H37  single    0.970  0.020  1.090
 7LM  CBD  H38  single    0.970  0.020  1.090
 7LM  CBE  H39  single    0.970  0.020  1.090
 7LM  CBE  H40  single    0.970  0.020  1.090
 7LM  CBF  H41  single    0.970  0.020  1.090
 7LM  CBF  H42  single    0.970  0.020  1.090
 7LM  CBG  H43  single    0.970  0.020  1.090
 7LM  CBG  H44  single    0.970  0.020  1.090
 7LM  CBH  H45  single    0.970  0.020  1.090
 7LM  CBH  H46  single    0.970  0.020  1.090
 7LM  CBI  H47  single    0.970  0.020  1.090
 7LM  CBI  H48  single    0.970  0.020  1.090
 7LM  CBJ  H49  single    0.970  0.020  1.090
 7LM  CBJ  H50  single    0.970  0.020  1.090
 7LM  CBK  H51  single    0.970  0.020  1.090
 7LM  CBK  H52  single    0.970  0.020  1.090
 7LM  CBL  H53  single    0.970  0.020  1.090
 7LM  CBL  H54  single    0.970  0.020  1.090
 7LM  CBM  H55  single    0.970  0.020  1.090
 7LM  CBM  H56  single    0.970  0.020  1.090
 7LM  CBN  H57  single    0.970  0.020  1.090
 7LM  CBN  H58  single    0.970  0.020  1.090
 7LM  CBP  H59  single    0.930  0.020  1.080
 7LM  CBQ  H60  single    0.930  0.020  1.080
 7LM  CBR  H61  single    0.930  0.020  1.080
 7LM  CBS  H62  single    0.930  0.020  1.080
 7LM  CBT  H63  single    0.930  0.020  1.080

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
 7LM  H1   C5   O5   110.40  3.000
 7LM  H1   C5   C4   106.79  3.000
 7LM  O5   C5   C4   111.41  3.000
 7LM  H1   C5   C6   107.39  3.000
 7LM  O5   C5   C6   108.16  3.000
 7LM  C4   C5   C6   112.62  3.000
 7LM  H3   C6   H2   107.19  3.000
 7LM  H3   C6   O6   111.63  3.000
 7LM  H2   C6   O6   111.77  3.000
 7LM  H3   C6   C5   110.25  3.000
 7LM  H2   C6   C5   107.55  3.000
 7LM  O6   C6   C5   108.38  3.000
 7LM  H4   C2   O2   110.77  3.000
 7LM  H4   C2   C3   108.44  3.000
 7LM  O2   C2   C3   108.19  3.000
 7LM  H4   C2   C1   106.80  3.000
 7LM  O2   C2   C1   112.63  3.000
 7LM  C3   C2   C1   109.94  3.000
 7LM  H5   C4   C3   108.38  3.000
 7LM  H5   C4   O4   110.91  3.000
 7LM  C3   C4   O4   111.61  3.000
 7LM  H5   C4   C5   107.55  3.000
 7LM  C3   C4   C5   108.96  3.000
 7LM  O4   C4   C5   109.32  3.000
 7LM  H8   CAA  H7   107.65  3.000
 7LM  H8   CAA  H6   107.64  3.000
 7LM  H7   CAA  H6   107.44  3.000
 7LM  H8   CAA  CAB  111.57  3.000
 7LM  H7   CAA  CAB  111.14  3.000
 7LM  H6   CAA  CAB  111.21  3.000
 7LM  H10  CAB  H9   106.03  3.000
 7LM  H10  CAB  CAC  109.17  3.000
 7LM  H9   CAB  CAC  109.27  3.000
 7LM  H10  CAB  CAA  109.56  3.000
 7LM  H9   CAB  CAA  109.61  3.000
 7LM  CAC  CAB  CAA  112.96  3.000
 7LM  H12  CAC  H11  106.01  3.000
 7LM  H12  CAC  CAD  109.52  3.000
 7LM  H11  CAC  CAD  109.30  3.000
 7LM  H12  CAC  CAB  109.29  3.000
 7LM  H11  CAC  CAB  109.24  3.000
 7LM  CAD  CAC  CAB  113.23  3.000
 7LM  H14  CAD  H13  106.00  3.000
 7LM  H14  CAD  CAE  109.08  3.000
 7LM  H13  CAD  CAE  109.44  3.000
 7LM  H14  CAD  CAC  109.25  3.000
 7LM  H13  CAD  CAC  109.45  3.000
 7LM  CAE  CAD  CAC  113.36  3.000
 7LM  H16  CAE  H15  106.10  3.000
 7LM  H16  CAE  CAF  110.02  3.000
 7LM  H15  CAE  CAF  108.99  3.000
 7LM  H16  CAE  CAD  109.44  3.000
 7LM  H15  CAE  CAD  109.18  3.000
 7LM  CAF  CAE  CAD  112.88  3.000
 7LM  H18  CAF  H17  106.51  3.000
 7LM  H18  CAF  CAG  109.28  3.000
 7LM  H17  CAF  CAG  110.16  3.000
 7LM  H18  CAF  CAE  108.96  3.000
 7LM  H17  CAF  CAE  109.73  3.000
 7LM  CAG  CAF  CAE  112.05  3.000
 7LM  H20  CAG  H19  105.74  3.000
 7LM  H20  CAG  CAH  108.34  3.000
 7LM  H19  CAG  CAH  108.39  3.000
 7LM  H20  CAG  CAF  110.51  3.000
 7LM  H19  CAG  CAF  109.56  3.000
 7LM  CAH  CAG  CAF  113.95  3.000
 7LM  H21  NAJ  CAK  117.79  3.000
 7LM  H21  NAJ  CAH  118.03  3.000
 7LM  CAK  NAJ  CAH  124.03  3.000
 7LM  H22  CAK  CAY  107.87  3.000
 7LM  H22  CAK  CAL  107.07  3.000
 7LM  CAY  CAK  CAL  112.51  3.000
 7LM  H22  CAK  NAJ  107.74  3.000
 7LM  CAY  CAK  NAJ  111.72  3.000
 7LM  CAL  CAK  NAJ  109.71  3.000
 7LM  H24  CAL  H23  107.47  3.000
 7LM  H24  CAL  O1   111.38  3.000
 7LM  H23  CAL  O1   110.49  3.000
 7LM  H24  CAL  CAK  107.88  3.000
 7LM  H23  CAL  CAK  111.28  3.000
 7LM  O1   CAL  CAK  108.34  3.000
 7LM  C1   O1   CAL  115.25  3.000
 7LM  H25  C1   O5   105.09  3.000
 7LM  H25  C1   O1   110.87  3.000
 7LM  O5   C1   O1   112.53  3.000
 7LM  H25  C1   C2   109.94  3.000
 7LM  O1   C1   C2   108.43  3.000
 7LM  O5   C1   C2   109.96  3.000
 7LM  C1   O5   C5   114.61  3.000
 7LM  H26  O6   C6   108.03  3.000
 7LM  H27  O4   C4   107.77  3.000
 7LM  H28  C3   O3   110.68  3.000
 7LM  H28  C3   C4   107.90  3.000
 7LM  O3   C3   C4   107.59  3.000
 7LM  H28  C3   C2   108.95  3.000
 7LM  C4   C3   C2   109.81  3.000
 7LM  O3   C3   C2   111.83  3.000
 7LM  H29  O3   C3   108.40  3.000
 7LM  H30  O2   C2   108.76  3.000
 7LM  H31  CAY  CBA  107.74  3.000
 7LM  H31  CAY  OAZ  105.34  3.000
 7LM  CBA  CAY  OAZ  111.72  3.000
 7LM  H31  CAY  CAK  109.33  3.000
 7LM  CBA  CAY  CAK  113.50  3.000
 7LM  OAZ  CAY  CAK  108.87  3.000
 7LM  H32  OAZ  CAY  108.85  3.000
 7LM  H33  CBA  CBC  108.58  3.000
 7LM  H33  CBA  OBB  105.47  3.000
 7LM  CBC  CBA  OBB  111.02  3.000
 7LM  H33  CBA  CAY  108.42  3.000
 7LM  CBC  CBA  CAY  112.07  3.000
 7LM  OBB  CBA  CAY  111.00  3.000
 7LM  H34  OBB  CBA  107.96  3.000
 7LM  H36  CBC  H35  105.93  3.000
 7LM  H36  CBC  CBD  109.67  3.000
 7LM  H35  CBC  CBD  108.68  3.000
 7LM  H36  CBC  CBA  109.26  3.000
 7LM  H35  CBC  CBA  109.59  3.000
 7LM  CBD  CBC  CBA  113.43  3.000
 7LM  H38  CBD  H37  106.22  3.000
 7LM  H38  CBD  CBE  109.38  3.000
 7LM  H37  CBD  CBE  109.12  3.000
 7LM  H38  CBD  CBC  109.25  3.000
 7LM  H37  CBD  CBC  110.41  3.000
 7LM  CBE  CBD  CBC  112.28  3.000
 7LM  H40  CBE  H39  105.97  3.000
 7LM  H40  CBE  CBF  109.29  3.000
 7LM  H39  CBE  CBF  109.29  3.000
 7LM  H40  CBE  CBD  109.33  3.000
 7LM  H39  CBE  CBD  109.46  3.000
 7LM  CBF  CBE  CBD  113.25  3.000
 7LM  H42  CBF  H41  106.01  3.000
 7LM  H42  CBF  CBG  109.42  3.000
 7LM  H41  CBF  CBG  109.32  3.000
 7LM  H42  CBF  CBE  109.30  3.000
 7LM  H41  CBF  CBE  109.36  3.000
 7LM  CBG  CBF  CBE  113.18  3.000
 7LM  H44  CBG  H43  105.99  3.000
 7LM  H44  CBG  CBH  109.30  3.000
 7LM  H43  CBG  CBH  109.30  3.000
 7LM  H44  CBG  CBF  109.36  3.000
 7LM  H43  CBG  CBF  109.32  3.000
 7LM  CBH  CBG  CBF  113.31  3.000
 7LM  H46  CBH  H45  106.00  3.000
 7LM  H46  CBH  CBI  109.39  3.000
 7LM  H45  CBH  CBI  109.31  3.000
 7LM  H46  CBH  CBG  109.30  3.000
 7LM  H45  CBH  CBG  109.32  3.000
 7LM  CBI  CBH  CBG  113.27  3.000
 7LM  H48  CBI  H47  106.01  3.000
 7LM  H48  CBI  CBJ  109.32  3.000
 7LM  H47  CBI  CBJ  109.32  3.000
 7LM  H48  CBI  CBH  109.39  3.000
 7LM  H47  CBI  CBH  109.32  3.000
 7LM  CBJ  CBI  CBH  113.23  3.000
 7LM  H50  CBJ  H49  106.01  3.000
 7LM  H50  CBJ  CBK  109.37  3.000
 7LM  H49  CBJ  CBK  109.29  3.000
 7LM  H50  CBJ  CBI  109.29  3.000
 7LM  H49  CBJ  CBI  109.31  3.000
 7LM  CBK  CBJ  CBI  113.32  3.000
 7LM  H52  CBK  H51  106.05  3.000
 7LM  H52  CBK  CBL  109.33  3.000
 7LM  H51  CBK  CBL  109.36  3.000
 7LM  H52  CBK  CBJ  109.42  3.000
 7LM  H51  CBK  CBJ  109.35  3.000
 7LM  CBL  CBK  CBJ  113.08  3.000
 7LM  H54  CBL  H53  106.05  3.000
 7LM  H54  CBL  CBM  109.37  3.000
 7LM  H53  CBL  CBM  109.28  3.000
 7LM  H54  CBL  CBK  109.34  3.000
 7LM  H53  CBL  CBK  109.33  3.000
 7LM  CBM  CBL  CBK  113.22  3.000
 7LM  H56  CBM  H55  106.25  3.000
 7LM  H56  CBM  CBN  109.20  3.000
 7LM  H55  CBM  CBN  109.30  3.000
 7LM  H56  CBM  CBL  109.70  3.000
 7LM  H55  CBM  CBL  109.65  3.000
 7LM  CBN  CBM  CBL  112.54  3.000
 7LM  H58  CBN  H57  106.53  3.000
 7LM  H58  CBN  CBO  109.77  3.000
 7LM  H57  CBN  CBO  109.79  3.000
 7LM  H58  CBN  CBM  109.12  3.000
 7LM  H57  CBN  CBM  109.08  3.000
 7LM  CBO  CBN  CBM  112.38  3.000
 7LM  CBT  CBO  CBP  118.30  3.000
 7LM  CBP  CBO  CBN  120.93  3.000
 7LM  CBT  CBO  CBN  120.74  3.000
 7LM  H59  CBP  CBQ  119.52  3.000
 7LM  H59  CBP  CBO  119.53  3.000
 7LM  CBQ  CBP  CBO  120.95  3.000
 7LM  H60  CBQ  CBR  120.05  3.000
 7LM  H60  CBQ  CBP  119.78  3.000
 7LM  CBR  CBQ  CBP  120.17  3.000
 7LM  H61  CBR  CBS  120.31  3.000
 7LM  H61  CBR  CBQ  120.24  3.000
 7LM  CBS  CBR  CBQ  119.45  3.000
 7LM  H62  CBS  CBT  119.77  3.000
 7LM  H62  CBS  CBR  120.11  3.000
 7LM  CBT  CBS  CBR  120.12  3.000
 7LM  H63  CBT  CBS  119.60  3.000
 7LM  H63  CBT  CBO  119.39  3.000
 7LM  CBS  CBT  CBO  121.01  3.000
 7LM  NAJ  CAH  OAI  122.79  3.000
 7LM  OAI  CAH  CAG  122.89  3.000
 7LM  NAJ  CAH  CAG  114.31  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
 7LM  CONST_01  CBR  CBS  CBT  CBO     0.00   0.0  0
 7LM  CONST_02  CBR  CBQ  CBP  CBO     0.00   0.0  0
 7LM  CONST_03  CBS  CBT  CBO  CBP     0.00   0.0  0
 7LM  CONST_04  CBS  CBR  CBQ  CBP     0.00   0.0  0
 7LM  CONST_05  CBT  CBS  CBR  CBQ     0.00   0.0  0
 7LM  CONST_06  CBT  CBO  CBP  CBQ     0.00   0.0  0
 7LM  CONST_07  CBS  CBT  CBO  CBN   180.00   0.0  0
 7LM  CONST_08  CBQ  CBP  CBO  CBN   180.00   0.0  0
 7LM  CONST_09  H62  CBS  CBT  CBO   180.00   0.0  0
 7LM  CONST_10  H60  CBQ  CBP  CBO   180.00   0.0  0
 7LM  CONST_11  H63  CBT  CBO  CBP   180.00   0.0  0
 7LM  CONST_12  H61  CBR  CBQ  CBP   180.00   0.0  0
 7LM  CONST_13  H59  CBP  CBQ  CBR   180.00   0.0  0
 7LM  CONST_14  CAK  NAJ  CAH  CAG   180.00   0.0  0
 7LM  CONST_15  CAK  NAJ  CAH  OAI     0.00   0.0  0
 7LM  CONST_16  H21  NAJ  CAH  CAG     0.00   0.0  0
 7LM  Var_01    CBT  CBO  CBN  CBM   -88.83  30.0  2
 7LM  Var_02    CBO  CBN  CBM  CBL  -179.94  30.0  3
 7LM  Var_03    H23  CAL  O1   C1     78.50  30.0  3
 7LM  Var_04    CAD  CAC  CAB  CAA  -179.41  30.0  1
 7LM  Var_05    CAE  CAD  CAC  CAB   179.16  30.0  1
 7LM  Var_06    CAF  CAE  CAD  CAC  -177.66  30.0  1
 7LM  Var_07    CAG  CAF  CAE  CAD   179.05  30.0  1
 7LM  Var_08    CAH  CAG  CAF  CAE  -170.11  30.0  3
 7LM  Var_09    NAJ  CAH  CAG  CAF   168.97  30.0  3
 7LM  Var_10    CBE  CBD  CBC  CBA   178.39  30.0  3
 7LM  Var_11    CBF  CBE  CBD  CBC  -179.18  30.0  2
 7LM  Var_12    CBG  CBF  CBE  CBD  -179.34  30.0  3
 7LM  Var_13    CBH  CBG  CBF  CBE  -179.68  30.0  3
 7LM  Var_14    CBI  CBH  CBG  CBF  -179.80  30.0  3
 7LM  Var_15    CBJ  CBI  CBH  CBG  -179.84  30.0  3
 7LM  Var_16    CBK  CBJ  CBI  CBH  -179.97  30.0  3
 7LM  Var_17    CBL  CBK  CBJ  CBI  -179.97  30.0  3
 7LM  Var_18    CBM  CBL  CBK  CBJ   179.98  30.0  3
 7LM  Var_19    CBN  CBM  CBL  CBK   179.71  30.0  3
 7LM  Var_20    H6   CAA  CAB  CAC   -60.10  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
 7LM  chir_01  C5   C4   C6   O5   negativ
 7LM  chir_02  C2   O2   C1   C3   negativ
 7LM  chir_03  C4   O4   C3   C5   positiv
 7LM  chir_04  CAK  NAJ  CAL  CAY  negativ
 7LM  chir_05  C1   O5   O1   C2   positiv
 7LM  chir_06  C3   O3   C2   C4   positiv
 7LM  chir_07  CAY  OAZ  CAK  CBA  negativ
 7LM  chir_08  CBA  OBB  CAY  CBC  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 7LM  plan-1  CBN  0.020
 7LM  plan-1  CBO  0.020
 7LM  plan-1  CBP  0.020
 7LM  plan-1  CBQ  0.020
 7LM  plan-1  CBR  0.020
 7LM  plan-1  CBS  0.020
 7LM  plan-1  CBT  0.020
 7LM  plan-1  H59  0.020
 7LM  plan-1  H60  0.020
 7LM  plan-1  H61  0.020
 7LM  plan-1  H62  0.020
 7LM  plan-1  H63  0.020
 7LM  plan-2  CAG  0.020
 7LM  plan-2  OAI  0.020
 7LM  plan-2  NAJ  0.020
 7LM  plan-2  CAK  0.020
 7LM  plan-2  H21  0.020
 7LM  plan-2  CAH  0.020

