# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:50:49 2022
#   Inital geometry file: a 211 line input string
#   Ligand name: 6-[(3R,4S,5S,7R)-7-{(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydrofuran-2-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(O)=O
#
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
 LSD  LSD  '6-[(3R,4S,5S,7R)-7-{(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydrofuran-2-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid'  ligand  95  42  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LSD
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
 LSD  O1   O  O      0  -0.581   1.3055  -0.8619  -0.9368
 LSD  C1   C  C      0   0.428   2.2671  -1.5333  -1.3767
 LSD  O2   O  OC    -1  -0.583   2.3444  -2.0793  -2.4852
 LSD  C2   C  C      0  -0.151   3.4814  -1.6811  -0.4706
 LSD  C3   C  C      0   0.302   3.7268  -2.9058   0.1478
 LSD  O3   O  OH1    0  -0.619   2.8170  -3.8884  -0.0610
 LSD  C4   C  C      0  -0.022   4.8525  -3.1098   0.9535
 LSD  C34  C  CH3    0  -0.776   5.0905  -4.4331   1.6249
 LSD  C5   C  C1     0  -0.303   5.7415  -2.0521   1.1042
 LSD  C6   C  C1     0  -0.333   5.5172  -0.8294   0.4898
 LSD  C7   C  C      0   0.091   4.3871  -0.6306  -0.2974
 LSD  C8   C  CH2    0  -0.526   4.0980   0.7213  -0.8931
 LSD  C9   C  CH2    0  -0.435   3.1846   1.5293   0.0438
 LSD  C10  C  CH1    0  -0.267   2.2334   2.5774  -0.5873
 LSD  C33  C  CH3    0  -0.700   1.9281   2.3675  -2.0689
 LSD  C11  C  CH1    0   0.116   0.9539   2.6147   0.2660
 LSD  O4   O  OH1    0  -0.701   0.2055   1.4250   0.1730
 LSD  C12  C  CH1    0  -0.394   0.0008   3.7590  -0.0848
 LSD  C32  C  CH3    0  -0.669   0.6207   5.1447   0.1043
 LSD  C13  C  C      0   0.469  -1.2525   3.7026   0.7760
 LSD  O5   O  O      0  -0.409  -1.1853   3.6357   1.9821
 LSD  C14  C  CH1    0  -0.416  -2.5788   3.7855   0.0396
 LSD  C30  C  CH2    0  -0.420  -3.7007   4.3886   0.8765
 LSD  C31  C  CH3    0  -0.668  -3.4588   5.8514   1.2299
 LSD  C15  C  CH1    0   0.107  -2.8665   2.3801  -0.5010
 LSD  O6   O  O2     0  -0.508  -3.1977   1.5255   0.5686
 LSD  C16  C  CH1    0  -0.267  -4.0167   2.2235  -1.4900
 LSD  C29  C  CH3    0  -0.670  -3.6896   2.7094  -2.8899
 LSD  C17  C  CH2    0  -0.490  -4.2532   0.7148  -1.3845
 LSD  C18  C  CT     0   0.245  -3.8237   0.3526   0.0575
 LSD  C27  C  CH2    0  -0.452  -5.0110   0.0116   0.9590
 LSD  C28  C  CH3    0  -0.679  -6.0848   1.0889   1.0276
 LSD  C19  C  CH1    0   0.067  -2.7613  -0.7620   0.0421
 LSD  C20  C  CH2    0  -0.440  -2.1217  -1.0667   1.3871
 LSD  O7   O  O2     0  -0.507  -3.3815  -1.9129  -0.4949
 LSD  C23  C  CH1    0   0.041  -2.5251  -3.0184  -0.7201
 LSD  C24  C  CH3    0  -0.740  -1.5800  -2.7732  -1.8918
 LSD  C22  C  CT     0   0.234  -1.8284  -3.4476   0.5848
 LSD  C21  C  CH2    0  -0.529  -1.1565  -2.2368   1.2346
 LSD  O8   O  OH1    0  -0.691  -2.8823  -3.9278   1.4119
 LSD  C25  C  CH2    0  -0.450  -0.8183  -4.5699   0.3119
 LSD  C26  C  CH3    0  -0.686  -0.2381  -5.2136   1.5652
 LSD  H2   H  HOH1   0   0.473   3.0366  -4.6716   0.4530
 LSD  H3   H  HCH3   0   0.249   5.1500  -5.2594   0.9114
 LSD  H4   H  HCH3   0   0.263   6.0297  -4.4205   2.1754
 LSD  H5   H  HCH3   0   0.246   4.3049  -4.6812   2.3447
 LSD  H6   H  H      0   0.240   6.6241  -2.1915   1.7178
 LSD  H7   H  H      0   0.232   6.2266  -0.0212   0.6252
 LSD  H8   H  HCH2   0   0.238   5.0316   1.2602  -1.0713
 LSD  H9   H  HCH2   0   0.244   3.6389   0.5907  -1.8725
 LSD  H10  H  HCH2   0   0.227   2.5945   0.8098   0.6103
 LSD  H11  H  HCH2   0   0.231   3.8084   2.0298   0.7892
 LSD  H12  H  HCH1   0   0.230   2.7152   3.5551  -0.4964
 LSD  H13  H  HCH3   0   0.230   2.8359   2.4308  -2.6692
 LSD  H14  H  HCH3   0   0.230   1.4708   1.3985  -2.2673
 LSD  H15  H  HCH3   0   0.233   1.2530   3.1377  -2.4439
 LSD  H16  H  HCH1   0   0.185   1.2772   2.7725   1.3093
 LSD  H17  H  HOH1   0   0.474   0.7220   0.6774  -0.1855
 LSD  H18  H  HCH1   0   0.241  -0.3020   3.6594  -1.1310
 LSD  H19  H  HCH3   0   0.244   1.4211   5.3179  -0.6136
 LSD  H20  H  HCH3   0   0.239  -0.1184   5.9339  -0.0468
 LSD  H21  H  HCH3   0   0.231   1.0307   5.2602   1.1085
 LSD  H22  H  HCH1   0   0.256  -2.4173   4.4194  -0.8433
 LSD  H23  H  HCH2   0   0.227  -4.6335   4.3238   0.3117
 LSD  H24  H  HCH2   0   0.227  -3.8549   3.8048   1.7844
 LSD  H25  H  HCH3   0   0.222  -2.5877   5.9810   1.8724
 LSD  H26  H  HCH3   0   0.216  -3.3045   6.4544   0.3330
 LSD  H27  H  HCH3   0   0.230  -4.3160   6.2688   1.7595
 LSD  H28  H  HCH1   0   0.223  -1.9517   2.0228  -0.9999
 LSD  H29  H  HCH1   0   0.237  -4.8969   2.7583  -1.1188
 LSD  H30  H  HCH3   0   0.219  -2.8209   2.1827  -3.2913
 LSD  H31  H  HCH3   0   0.236  -4.5237   2.5440  -3.5726
 LSD  H32  H  HCH3   0   0.228  -3.4670   3.7782  -2.9023
 LSD  H33  H  HCH2   0   0.244  -5.2854   0.4334  -1.5971
 LSD  H34  H  HCH2   0   0.238  -3.6271   0.1952  -2.1158
 LSD  H35  H  HCH2   0   0.224  -5.4526  -0.9227   0.6060
 LSD  H36  H  HCH2   0   0.224  -4.6500  -0.1890   1.9708
 LSD  H37  H  HCH3   0   0.229  -5.6946   2.0230   1.4302
 LSD  H38  H  HCH3   0   0.220  -6.5182   1.3025   0.0490
 LSD  H39  H  HCH3   0   0.228  -6.9014   0.7672   1.6754
 LSD  H40  H  HCH1   0   0.213  -1.9518  -0.4215  -0.6229
 LSD  H41  H  HCH2   0   0.240  -1.5796  -0.1839   1.7263
 LSD  H42  H  HCH2   0   0.212  -2.8801  -1.2942   2.1404
 LSD  H43  H  HCH1   0   0.221  -3.1989  -3.8348  -1.0056
 LSD  H44  H  HCH3   0   0.229  -1.1257  -3.7079  -2.2196
 LSD  H45  H  HCH3   0   0.229  -2.1480  -2.3775  -2.7360
 LSD  H46  H  HCH3   0   0.265  -0.7688  -2.0804  -1.6691
 LSD  H47  H  HCH2   0   0.268  -0.2999  -1.9278   0.6297
 LSD  H48  H  HCH2   0   0.228  -0.7505  -2.5186   2.2120
 LSD  H49  H  HOH1   0   0.442  -2.5585  -3.9773   2.3167
 LSD  H50  H  HCH2   0   0.216  -1.3020  -5.3428  -0.2957
 LSD  H51  H  HCH2   0   0.241   0.0063  -4.1727  -0.2826
 LSD  H52  H  HCH3   0   0.224   0.3041  -4.4949   2.1811
 LSD  H53  H  HCH3   0   0.216  -1.0055  -5.6795   2.1849
 LSD  H54  H  HCH3   0   0.232   0.4687  -5.9982   1.2934

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
 LSD  C26  C25  single    1.524  0.020  1.524
 LSD  O8   C22  single    1.423  0.020  1.423
 LSD  C5   C6   aromatic  1.387  0.020  1.387
 LSD  C5   C4   aromatic  1.390  0.020  1.390
 LSD  C23  C24  single    1.525  0.020  1.525
 LSD  C23  C22  single    1.540  0.020  1.540
 LSD  C23  O7   single    1.416  0.020  1.416
 LSD  C25  C22  single    1.534  0.020  1.534
 LSD  C6   C7   aromatic  1.392  0.020  1.392
 LSD  C34  C4   single    1.503  0.020  1.503
 LSD  O5   C13  double    1.210  0.020  1.210
 LSD  C22  C21  single    1.530  0.020  1.530
 LSD  C4   C3   aromatic  1.399  0.020  1.399
 LSD  O7   C19  single    1.413  0.020  1.413
 LSD  C31  C30  single    1.524  0.020  1.524
 LSD  C30  C14  single    1.524  0.020  1.524
 LSD  C7   C8   single    1.505  0.020  1.505
 LSD  C7   C2   aromatic  1.398  0.020  1.398
 LSD  C8   C9   single    1.538  0.020  1.538
 LSD  C3   C2   aromatic  1.394  0.020  1.394
 LSD  C3   O3   single    1.355  0.020  1.355
 LSD  C13  C14  single    1.519  0.020  1.519
 LSD  C13  C12  single    1.521  0.020  1.521
 LSD  O6   C18  single    1.424  0.020  1.424
 LSD  O6   C15  single    1.409  0.020  1.409
 LSD  C2   C1   single    1.522  0.020  1.522
 LSD  C27  C18  single    1.529  0.020  1.529
 LSD  C27  C28  single    1.523  0.020  1.523
 LSD  C32  C12  single    1.530  0.020  1.530
 LSD  C21  C20  single    1.524  0.020  1.524
 LSD  C19  C18  single    1.540  0.020  1.540
 LSD  C19  C20  single    1.520  0.020  1.520
 LSD  C14  C15  single    1.533  0.020  1.533
 LSD  C11  C12  single    1.530  0.020  1.530
 LSD  C11  O4   single    1.409  0.020  1.409
 LSD  C11  C10  single    1.538  0.020  1.538
 LSD  C18  C17  single    1.548  0.020  1.548
 LSD  C15  C16  single    1.525  0.020  1.525
 LSD  C9   C10  single    1.550  0.020  1.550
 LSD  O1   C1   deloc     1.253  0.020  1.253
 LSD  C1   O2   deloc     1.238  0.020  1.238
 LSD  C10  C33  single    1.527  0.020  1.527
 LSD  C17  C16  single    1.531  0.020  1.531
 LSD  C16  C29  single    1.518  0.020  1.518
 LSD  O3   H2   single    0.850  0.020  0.980
 LSD  C34  H3   single    0.970  0.020  1.090
 LSD  C34  H4   single    0.970  0.020  1.090
 LSD  C34  H5   single    0.970  0.020  1.090
 LSD  C5   H6   single    0.930  0.020  1.080
 LSD  C6   H7   single    0.930  0.020  1.080
 LSD  C8   H8   single    0.970  0.020  1.090
 LSD  C8   H9   single    0.970  0.020  1.090
 LSD  C9   H10  single    0.970  0.020  1.090
 LSD  C9   H11  single    0.970  0.020  1.090
 LSD  C10  H12  single    0.970  0.020  1.090
 LSD  C33  H13  single    0.970  0.020  1.090
 LSD  C33  H14  single    0.970  0.020  1.090
 LSD  C33  H15  single    0.970  0.020  1.090
 LSD  C11  H16  single    0.970  0.020  1.090
 LSD  O4   H17  single    0.850  0.020  0.980
 LSD  C12  H18  single    0.970  0.020  1.090
 LSD  C32  H19  single    0.970  0.020  1.090
 LSD  C32  H20  single    0.970  0.020  1.090
 LSD  C32  H21  single    0.970  0.020  1.090
 LSD  C14  H22  single    0.970  0.020  1.090
 LSD  C30  H23  single    0.970  0.020  1.090
 LSD  C30  H24  single    0.970  0.020  1.090
 LSD  C31  H25  single    0.970  0.020  1.090
 LSD  C31  H26  single    0.970  0.020  1.090
 LSD  C31  H27  single    0.970  0.020  1.090
 LSD  C15  H28  single    0.970  0.020  1.090
 LSD  C16  H29  single    0.970  0.020  1.090
 LSD  C29  H30  single    0.970  0.020  1.090
 LSD  C29  H31  single    0.970  0.020  1.090
 LSD  C29  H32  single    0.970  0.020  1.090
 LSD  C17  H33  single    0.970  0.020  1.090
 LSD  C17  H34  single    0.970  0.020  1.090
 LSD  C27  H35  single    0.970  0.020  1.090
 LSD  C27  H36  single    0.970  0.020  1.090
 LSD  C28  H37  single    0.970  0.020  1.090
 LSD  C28  H38  single    0.970  0.020  1.090
 LSD  C28  H39  single    0.970  0.020  1.090
 LSD  C19  H40  single    0.970  0.020  1.090
 LSD  C20  H41  single    0.970  0.020  1.090
 LSD  C20  H42  single    0.970  0.020  1.090
 LSD  C23  H43  single    0.970  0.020  1.090
 LSD  C24  H44  single    0.970  0.020  1.090
 LSD  C24  H45  single    0.970  0.020  1.090
 LSD  C24  H46  single    0.970  0.020  1.090
 LSD  C21  H47  single    0.970  0.020  1.090
 LSD  C21  H48  single    0.970  0.020  1.090
 LSD  O8   H49  single    0.850  0.020  0.980
 LSD  C25  H50  single    0.970  0.020  1.090
 LSD  C25  H51  single    0.970  0.020  1.090
 LSD  C26  H52  single    0.970  0.020  1.090
 LSD  C26  H53  single    0.970  0.020  1.090
 LSD  C26  H54  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
 LSD  C2   C1   O2   116.12  3.000
 LSD  O2   C1   O1   126.79  3.000
 LSD  C2   C1   O1   117.09  3.000
 LSD  C7   C2   C3   119.43  3.000
 LSD  C3   C2   C1   119.33  3.000
 LSD  C7   C2   C1   121.17  3.000
 LSD  C4   C3   O3   121.54  3.000
 LSD  O3   C3   C2   116.78  3.000
 LSD  C4   C3   C2   121.69  3.000
 LSD  H2   O3   C3   110.77  3.000
 LSD  C5   C4   C34  121.35  3.000
 LSD  C34  C4   C3   120.87  3.000
 LSD  C5   C4   C3   117.78  3.000
 LSD  H5   C34  H4   106.83  3.000
 LSD  H5   C34  H3   107.28  3.000
 LSD  H4   C34  H3   106.96  3.000
 LSD  H5   C34  C4   112.33  3.000
 LSD  H4   C34  C4   110.63  3.000
 LSD  H3   C34  C4   112.49  3.000
 LSD  H6   C5   C6   119.73  3.000
 LSD  H6   C5   C4   118.97  3.000
 LSD  C6   C5   C4   121.30  3.000
 LSD  H7   C6   C7   119.71  3.000
 LSD  H7   C6   C5   119.76  3.000
 LSD  C7   C6   C5   120.53  3.000
 LSD  C8   C7   C6   120.54  3.000
 LSD  C8   C7   C2   120.09  3.000
 LSD  C6   C7   C2   119.27  3.000
 LSD  H9   C8   H8   105.82  3.000
 LSD  H9   C8   C9   111.13  3.000
 LSD  H8   C8   C9   110.35  3.000
 LSD  H9   C8   C7   109.21  3.000
 LSD  H8   C8   C7   110.08  3.000
 LSD  C9   C8   C7   110.17  3.000
 LSD  H11  C9   H10  104.89  3.000
 LSD  H11  C9   C10  108.56  3.000
 LSD  H10  C9   C10  109.02  3.000
 LSD  H11  C9   C8   108.49  3.000
 LSD  H10  C9   C8   106.95  3.000
 LSD  C10  C9   C8   118.15  3.000
 LSD  H12  C10  C11  107.38  3.000
 LSD  H12  C10  C33  106.95  3.000
 LSD  C11  C10  C33  112.04  3.000
 LSD  H12  C10  C9   107.48  3.000
 LSD  C33  C10  C9   115.14  3.000
 LSD  C11  C10  C9   107.52  3.000
 LSD  H15  C33  H14  107.79  3.000
 LSD  H15  C33  H13  106.56  3.000
 LSD  H14  C33  H13  107.50  3.000
 LSD  H15  C33  C10  111.12  3.000
 LSD  H14  C33  C10  112.50  3.000
 LSD  H13  C33  C10  111.09  3.000
 LSD  H16  C11  C12  107.00  3.000
 LSD  H16  C11  O4   109.81  3.000
 LSD  C12  C11  O4   106.59  3.000
 LSD  H16  C11  C10  106.51  3.000
 LSD  O4   C11  C10  112.63  3.000
 LSD  C12  C11  C10  114.14  3.000
 LSD  H17  O4   C11  112.94  3.000
 LSD  H18  C12  C13  108.05  3.000
 LSD  H18  C12  C32  108.23  3.000
 LSD  C13  C12  C32  107.30  3.000
 LSD  H18  C12  C11  108.89  3.000
 LSD  C32  C12  C11  113.37  3.000
 LSD  C13  C12  C11  110.83  3.000
 LSD  H21  C32  H20  107.78  3.000
 LSD  H21  C32  H19  108.29  3.000
 LSD  H20  C32  H19  106.95  3.000
 LSD  H21  C32  C12  111.22  3.000
 LSD  H20  C32  C12  111.30  3.000
 LSD  H19  C32  C12  111.12  3.000
 LSD  C14  C13  O5   122.32  3.000
 LSD  C14  C13  C12  116.29  3.000
 LSD  O5   C13  C12  121.35  3.000
 LSD  H22  C14  C15  105.85  3.000
 LSD  H22  C14  C30  108.73  3.000
 LSD  C15  C14  C30  114.73  3.000
 LSD  H22  C14  C13  107.01  3.000
 LSD  C15  C14  C13  106.55  3.000
 LSD  C30  C14  C13  113.45  3.000
 LSD  H24  C30  H23  106.14  3.000
 LSD  H24  C30  C31  110.08  3.000
 LSD  H23  C30  C31  108.20  3.000
 LSD  H24  C30  C14  110.45  3.000
 LSD  H23  C30  C14  108.73  3.000
 LSD  C31  C30  C14  112.97  3.000
 LSD  H27  C31  H26  107.38  3.000
 LSD  H27  C31  H25  107.24  3.000
 LSD  H26  C31  H25  107.79  3.000
 LSD  H27  C31  C30  110.80  3.000
 LSD  H26  C31  C30  111.22  3.000
 LSD  H25  C31  C30  112.18  3.000
 LSD  H28  C15  C16  107.42  3.000
 LSD  H28  C15  O6   110.02  3.000
 LSD  C16  C15  O6   104.65  3.000
 LSD  H28  C15  C14  107.53  3.000
 LSD  C16  C15  C14  117.67  3.000
 LSD  O6   C15  C14  109.42  3.000
 LSD  C18  O6   C15  109.29  3.000
 LSD  H29  C16  C17  109.51  3.000
 LSD  H29  C16  C29  109.25  3.000
 LSD  C17  C16  C29  114.36  3.000
 LSD  H29  C16  C15  109.65  3.000
 LSD  C29  C16  C15  113.75  3.000
 LSD  C17  C16  C15   99.97  3.000
 LSD  H32  C29  H31  107.30  3.000
 LSD  H32  C29  H30  107.80  3.000
 LSD  H31  C29  H30  107.77  3.000
 LSD  H32  C29  C16  111.58  3.000
 LSD  H31  C29  C16  111.35  3.000
 LSD  H30  C29  C16  110.85  3.000
 LSD  H34  C17  H33  106.79  3.000
 LSD  H34  C17  C18  110.66  3.000
 LSD  H33  C17  C18  112.57  3.000
 LSD  H34  C17  C16  109.49  3.000
 LSD  H33  C17  C16  112.77  3.000
 LSD  C18  C17  C16  104.59  3.000
 LSD  C19  C18  C27  112.34  3.000
 LSD  C19  C18  C17  110.58  3.000
 LSD  C27  C18  C17  112.70  3.000
 LSD  C17  C18  O6   105.29  3.000
 LSD  C19  C18  O6   107.24  3.000
 LSD  C27  C18  O6   108.26  3.000
 LSD  H36  C27  H35  106.01  3.000
 LSD  H36  C27  C28  108.73  3.000
 LSD  H35  C27  C28  109.56  3.000
 LSD  H36  C27  C18  109.28  3.000
 LSD  H35  C27  C18  108.31  3.000
 LSD  C28  C27  C18  114.60  3.000
 LSD  H39  C28  H38  107.03  3.000
 LSD  H39  C28  H37  107.55  3.000
 LSD  H38  C28  H37  107.81  3.000
 LSD  H39  C28  C27  110.25  3.000
 LSD  H38  C28  C27  112.22  3.000
 LSD  H37  C28  C27  111.76  3.000
 LSD  H40  C19  O7   110.17  3.000
 LSD  H40  C19  C20  106.67  3.000
 LSD  O7   C19  C20  110.95  3.000
 LSD  H40  C19  C18  106.82  3.000
 LSD  C20  C19  C18  115.25  3.000
 LSD  O7   C19  C18  106.89  3.000
 LSD  H42  C20  H41  107.41  3.000
 LSD  H42  C20  C21  110.40  3.000
 LSD  H41  C20  C21  109.75  3.000
 LSD  H42  C20  C19  111.07  3.000
 LSD  H41  C20  C19  108.80  3.000
 LSD  C21  C20  C19  109.38  3.000
 LSD  C23  O7   C19  115.51  3.000
 LSD  H43  C23  C22  106.92  3.000
 LSD  H43  C23  C24  107.49  3.000
 LSD  C22  C23  C24  114.55  3.000
 LSD  H43  C23  O7   104.54  3.000
 LSD  C22  C23  O7   110.87  3.000
 LSD  C24  C23  O7   111.80  3.000
 LSD  H46  C24  H45  108.35  3.000
 LSD  H46  C24  H44  107.24  3.000
 LSD  H45  C24  H44  107.17  3.000
 LSD  H46  C24  C23  113.98  3.000
 LSD  H45  C24  C23  109.27  3.000
 LSD  H44  C24  C23  110.58  3.000
 LSD  C25  C22  O8   110.13  3.000
 LSD  C25  C22  C21  111.43  3.000
 LSD  O8   C22  C21  110.21  3.000
 LSD  C21  C22  C23  109.75  3.000
 LSD  C25  C22  C23  110.54  3.000
 LSD  O8   C22  C23  104.57  3.000
 LSD  H48  C21  H47  106.02  3.000
 LSD  H48  C21  C22  109.77  3.000
 LSD  H47  C21  C22  109.44  3.000
 LSD  H48  C21  C20  110.06  3.000
 LSD  H47  C21  C20  109.54  3.000
 LSD  C22  C21  C20  111.84  3.000
 LSD  H49  O8   C22  108.34  3.000
 LSD  H51  C25  H50  106.75  3.000
 LSD  H51  C25  C26  108.31  3.000
 LSD  H50  C25  C26  109.04  3.000
 LSD  H51  C25  C22  109.15  3.000
 LSD  H50  C25  C22  108.90  3.000
 LSD  C26  C25  C22  114.42  3.000
 LSD  H54  C26  H53  106.87  3.000
 LSD  H54  C26  H52  107.02  3.000
 LSD  H53  C26  H52  108.08  3.000
 LSD  H54  C26  C25  110.23  3.000
 LSD  H53  C26  C25  112.32  3.000
 LSD  H52  C26  C25  112.05  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
 LSD  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 LSD  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 LSD  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 LSD  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 LSD  CONST_05  C7   C6   C5   C4      0.00   0.0  0
 LSD  CONST_06  C7   C2   C3   C4      0.00   0.0  0
 LSD  CONST_07  C6   C7   C2   C1    180.00   0.0  0
 LSD  CONST_08  C4   C3   C2   C1    180.00   0.0  0
 LSD  CONST_09  C34  C4   C3   C2    180.00   0.0  0
 LSD  CONST_10  C8   C7   C2   C3    180.00   0.0  0
 LSD  CONST_11  C5   C4   C3   O3    180.00   0.0  0
 LSD  CONST_12  C7   C2   C3   O3    180.00   0.0  0
 LSD  CONST_13  C6   C5   C4   C34   180.00   0.0  0
 LSD  CONST_14  C8   C7   C6   C5    180.00   0.0  0
 LSD  CONST_15  H7   C6   C7   C2    180.00   0.0  0
 LSD  CONST_16  H6   C5   C4   C3    180.00   0.0  0
 LSD  Var_01    C22  C21  C20  C19   -53.13  30.0  1
 LSD  Var_02    C7   C2   C1   O1    -75.97  30.0  2
 LSD  Var_03    C9   C8   C7   C2     83.82  30.0  2
 LSD  Var_04    H3   C34  C4   C3     58.19  30.0  2
 LSD  Var_05    C10  C9   C8   C7   -150.98  30.0  3
 LSD  Var_06    H37  C28  C27  C18   -61.28  30.0  3
 LSD  Var_07    H52  C26  C25  C22   -60.92  30.0  3
 LSD  Var_08    H25  C31  C30  C14   -64.66  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
 LSD  chir_01  C10  C11  C9   C33  negativ
 LSD  chir_02  C11  O4   C10  C12  negativ
 LSD  chir_03  C12  C13  C32  C11  negativ
 LSD  chir_04  C14  C30  C13  C15  negativ
 LSD  chir_05  C15  O6   C14  C16  positiv
 LSD  chir_06  C16  C15  C17  C29  positiv
 LSD  chir_07  C18  C17  C19  O6   negativ
 LSD  chir_08  C19  O7   C20  C18  positiv
 LSD  chir_09  C23  O7   C22  C24  positiv
 LSD  chir_10  C22  C21  C25  C23  positiv

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
 LSD  plan-1  C1   0.020
 LSD  plan-1  C2   0.020
 LSD  plan-1  C3   0.020
 LSD  plan-1  O3   0.020
 LSD  plan-1  C4   0.020
 LSD  plan-1  C34  0.020
 LSD  plan-1  C5   0.020
 LSD  plan-1  C6   0.020
 LSD  plan-1  C7   0.020
 LSD  plan-1  C8   0.020
 LSD  plan-1  H6   0.020
 LSD  plan-1  H7   0.020
 LSD  plan-2  O1   0.020
 LSD  plan-2  C1   0.020
 LSD  plan-2  O2   0.020
 LSD  plan-2  C2   0.020
 LSD  plan-3  C12  0.020
 LSD  plan-3  C13  0.020
 LSD  plan-3  O5   0.020
 LSD  plan-3  C14  0.020

