# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 09:50:06 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (4R,5S)-3-{(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-{2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl}oxiran-2-yl]-3-hydroxy-4-methylpentanoyl}-4-methyl-5-phenyl-1,3-oxazolidin-2-one (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]([C@@H](O)[C@@H](C)C[C@@]1(CC)O[C@@H]1CC[C@@]2(CC)O[C@@H]2C)C(=O)N3[C@H](C)[C@@H](OC3=O)c4ccccc4
#
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
 LSB  LSB  '(4R,5S)-3-{(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-{2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl}oxiran-2-yl]-3-hydroxy-4-methylpentanoyl}-4-methyl-5-phenyl-1,3-oxazolidin-2-one (non-preferred name)'  ligand  79  36  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LSB
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
 LSB  C1    C  CR6   0   0.060   -6.6495   1.0452  -0.5780
 LSB  C2    C  CR16  0  -0.293   -7.3379   1.9901   0.1769
 LSB  C3    C  CR16  0  -0.241   -8.6907   2.2120  -0.0354
 LSB  C4    C  CR16  0  -0.261   -9.3654   1.4978  -1.0167
 LSB  C5    C  CR16  0  -0.240   -8.6799   0.5618  -1.7793
 LSB  C6    C  CR16  0  -0.293   -7.3281   0.3320  -1.5609
 LSB  C7    C  CH3   0  -0.665   -5.8972  -1.3766   0.9063
 LSB  C8    C  CR15  0  -0.116   -4.9028  -0.2326   0.8163
 LSB  C9    C  CR15  0  -0.005   -5.2038   0.8124  -0.2692
 LSB  O10   O  O     0  -0.461   -4.5059   0.3011  -1.4107
 LSB  C11   C  CR5   0   0.727   -3.4905  -0.4702  -1.0234
 LSB  N12   N  NR5   0  -0.593   -3.5893  -0.6783   0.3405
 LSB  C13   C  C     0   0.633   -2.6885  -1.2994   1.2003
 LSB  C14   C  CH1   0  -0.451   -1.2799  -1.5765   0.7166
 LSB  C15   C  CH1   0   0.079   -0.5496  -0.2112   0.6542
 LSB  C16   C  CH1   0  -0.291    0.9130  -0.2925   0.1897
 LSB  C17   C  CH2   0  -0.453    1.4604   1.1359   0.0429
 LSB  C18   C  CT    0   0.254    2.8807   1.2207  -0.4963
 LSB  C19   C  CH1   0  -0.004    3.9419   0.5386   0.2529
 LSB  C20   C  CH2   0  -0.473    5.2140  -0.0124  -0.3271
 LSB  C21   C  CH2   0  -0.478    6.3385   0.0307   0.7035
 LSB  C22   C  CT    0   0.268    7.6818  -0.5201   0.2552
 LSB  C23   C  CH1   0  -0.009    8.1746  -0.2267  -1.0938
 LSB  C24   C  CH3   0  -0.700    9.6172  -0.1413  -1.4964
 LSB  O25   O  O     0  -0.436   -2.6750  -0.8869  -1.7981
 LSB  O26   O  O     0  -0.423   -3.0487  -1.5265   2.3321
 LSB  C27   C  CH2   0  -0.436   -0.5901  -2.6080   1.6100
 LSB  C28   C  CH3   0  -0.665   -1.1881  -4.0033   1.4804
 LSB  O29   O  OH1   0  -0.664   -0.6796   0.4777   1.8786
 LSB  C30   C  CH3   0  -0.685    1.0520  -1.1003  -1.0960
 LSB  C31   C  CH2   0  -0.487    2.9949   1.5338  -1.9738
 LSB  C32   C  CH3   0  -0.668    2.6563   2.9889  -2.2839
 LSB  O33   O  O2    0  -0.510    3.7961   1.9488   0.3295
 LSB  C34   C  CH2   0  -0.479    8.6230  -0.8070   1.4076
 LSB  C35   C  CH3   0  -0.667    8.2627  -2.0848   2.1589
 LSB  O36   O  O2    0  -0.511    7.6473  -1.5102  -0.7695
 LSB  H2    H  HCR6  0   0.259   -6.8137   2.5603   0.9354
 LSB  H3    H  HCR6  0   0.261   -9.2153   2.9490   0.5583
 LSB  H4    H  HCR6  0   0.260  -10.4187   1.6745  -1.1908
 LSB  H5    H  HCR6  0   0.260   -9.1989   0.0071  -2.5500
 LSB  H6    H  HCR6  0   0.258   -6.8122  -0.4018  -2.1664
 LSB  H7    H  HCH3  0   0.234   -6.0385  -1.8722  -0.0548
 LSB  H7A   H  HCH3  0   0.261   -5.5559  -2.1189   1.6247
 LSB  H7B   H  HCH3  0   0.251   -6.8662  -1.0080   1.2408
 LSB  H9    H  HCR5  0   0.294   -4.7333   1.7605   0.0110
 LSB  H14   H  HCH1  0   0.290   -1.3227  -1.9755  -0.2964
 LSB  H15   H  HCH1  0   0.239   -1.0708   0.4138  -0.0786
 LSB  H16   H  HCH1  0   0.235    1.5014  -0.7959   0.9662
 LSB  H17   H  HCH2  0   0.231    0.7914   1.7028  -0.6136
 LSB  H17A  H  HCH2  0   0.249    1.4298   1.6331   1.0134
 LSB  H19   H  HCH1  0   0.230    3.6322   0.0199   1.1639
 LSB  H20   H  HCH2  0   0.241    5.0263  -1.0449  -0.6309
 LSB  H20A  H  HCH2  0   0.236    5.4917   0.5405  -1.2251
 LSB  H21   H  HCH2  0   0.246    6.5024   1.0622   1.0300
 LSB  H21A  H  HCH2  0   0.236    6.0125  -0.5166   1.5940
 LSB  H23   H  HCH1  0   0.229    7.5218   0.3661  -1.7348
 LSB  H24   H  HCH3  0   0.236   10.2664  -0.7749  -0.8955
 LSB  H24A  H  HCH3  0   0.243    9.7360  -0.4366  -2.5398
 LSB  H24B  H  HCH3  0   0.237    9.9664   0.8881  -1.4069
 LSB  H27   H  HCH2  0   0.244    0.4599  -2.6650   1.3167
 LSB  H27A  H  HCH2  0   0.228   -0.5984  -2.2936   2.6557
 LSB  H28   H  HCH3  0   0.226   -2.2310  -4.0399   1.7937
 LSB  H28A  H  HCH3  0   0.221   -1.1391  -4.3507   0.4468
 LSB  H28B  H  HCH3  0   0.234   -0.6381  -4.7178   2.0931
 LSB  HO29  H  HOH1  0   0.446   -0.1665   0.0176   2.5516
 LSB  H30   H  HCH3  0   0.244    2.0887  -1.1240  -1.4325
 LSB  H30A  H  HCH3  0   0.241    0.7471  -2.1377  -0.9583
 LSB  H30B  H  HCH3  0   0.228    0.4456  -0.6805  -1.9018
 LSB  H31   H  HCH2  0   0.237    3.9963   1.3142  -2.3475
 LSB  H31A  H  HCH2  0   0.237    2.3159   0.8789  -2.5233
 LSB  H32   H  HCH3  0   0.234    2.7136   3.1728  -3.3567
 LSB  H32A  H  HCH3  0   0.225    1.6473   3.2510  -1.9627
 LSB  H32B  H  HCH3  0   0.227    3.3509   3.6710  -1.7935
 LSB  H34   H  HCH2  0   0.238    9.6552  -0.8788   1.0629
 LSB  H34A  H  HCH2  0   0.232    8.5900   0.0458   2.0910
 LSB  H35   H  HCH3  0   0.235    8.9513  -2.2489   2.9875
 LSB  H35A  H  HCH3  0   0.223    7.2554  -2.0482   2.5764
 LSB  H35B  H  HCH3  0   0.227    8.3197  -2.9547   1.5041
 LSB  H8    H  HCR5  0   0.295   -4.8023   0.2595   1.7822

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
 LSB  C1   C2    aromatic  1.392  0.020  1.392
 LSB  C1   C6    aromatic  1.391  0.020  1.391
 LSB  C1   C9    single    1.497  0.020  1.497
 LSB  C2   C3    aromatic  1.387  0.020  1.387
 LSB  C3   C4    aromatic  1.389  0.020  1.389
 LSB  C4   C5    aromatic  1.388  0.020  1.388
 LSB  C5   C6    aromatic  1.388  0.020  1.388
 LSB  C7   C8    single    1.518  0.020  1.518
 LSB  C8   C9    single    1.536  0.020  1.536
 LSB  C8   N12   single    1.466  0.020  1.466
 LSB  C9   O10   single    1.432  0.020  1.432
 LSB  O10  C11   single    1.333  0.020  1.333
 LSB  C11  N12   single    1.383  0.020  1.383
 LSB  C11  O25   double    1.200  0.020  1.200
 LSB  N12  C13   single    1.392  0.020  1.392
 LSB  C13  C14   single    1.515  0.020  1.515
 LSB  C13  O26   double    1.209  0.020  1.209
 LSB  C14  C15   single    1.550  0.020  1.550
 LSB  C14  C27   single    1.529  0.020  1.529
 LSB  C15  C16   single    1.537  0.020  1.537
 LSB  C15  O29   single    1.411  0.020  1.411
 LSB  C16  C17   single    1.537  0.020  1.537
 LSB  C16  C30   single    1.525  0.020  1.525
 LSB  C17  C18   single    1.522  0.020  1.522
 LSB  C18  C19   single    1.467  0.020  1.467
 LSB  C18  C31   single    1.515  0.020  1.515
 LSB  C18  O33   single    1.432  0.020  1.432
 LSB  C19  C20   single    1.503  0.020  1.503
 LSB  C19  O33   single    1.420  0.020  1.420
 LSB  C20  C21   single    1.526  0.020  1.526
 LSB  C21  C22   single    1.519  0.020  1.519
 LSB  C22  C23   single    1.466  0.020  1.466
 LSB  C22  C34   single    1.515  0.020  1.515
 LSB  C22  O36   single    1.425  0.020  1.425
 LSB  C23  C24   single    1.500  0.020  1.500
 LSB  C23  O36   single    1.425  0.020  1.425
 LSB  C27  C28   single    1.524  0.020  1.524
 LSB  C31  C32   single    1.526  0.020  1.526
 LSB  C34  C35   single    1.525  0.020  1.525
 LSB  C2   H2    single    0.930  0.020  1.080
 LSB  C3   H3    single    0.930  0.020  1.080
 LSB  C4   H4    single    0.930  0.020  1.080
 LSB  C5   H5    single    0.930  0.020  1.080
 LSB  C6   H6    single    0.930  0.020  1.080
 LSB  C7   H7    single    0.970  0.020  1.090
 LSB  C7   H7A   single    0.970  0.020  1.090
 LSB  C7   H7B   single    0.970  0.020  1.090
 LSB  C8   H8    single    0.970  0.020  1.090
 LSB  C9   H9    single    0.970  0.020  1.090
 LSB  C14  H14   single    0.970  0.020  1.090
 LSB  C15  H15   single    0.970  0.020  1.090
 LSB  C16  H16   single    0.970  0.020  1.090
 LSB  C17  H17   single    0.970  0.020  1.090
 LSB  C17  H17A  single    0.970  0.020  1.090
 LSB  C19  H19   single    0.970  0.020  1.090
 LSB  C20  H20   single    0.970  0.020  1.090
 LSB  C20  H20A  single    0.970  0.020  1.090
 LSB  C21  H21   single    0.970  0.020  1.090
 LSB  C21  H21A  single    0.970  0.020  1.090
 LSB  C23  H23   single    0.970  0.020  1.090
 LSB  C24  H24   single    0.970  0.020  1.090
 LSB  C24  H24A  single    0.970  0.020  1.090
 LSB  C24  H24B  single    0.970  0.020  1.090
 LSB  C27  H27   single    0.970  0.020  1.090
 LSB  C27  H27A  single    0.970  0.020  1.090
 LSB  C28  H28   single    0.970  0.020  1.090
 LSB  C28  H28A  single    0.970  0.020  1.090
 LSB  C28  H28B  single    0.970  0.020  1.090
 LSB  O29  HO29  single    0.850  0.020  0.980
 LSB  C30  H30   single    0.970  0.020  1.090
 LSB  C30  H30A  single    0.970  0.020  1.090
 LSB  C30  H30B  single    0.970  0.020  1.090
 LSB  C31  H31   single    0.970  0.020  1.090
 LSB  C31  H31A  single    0.970  0.020  1.090
 LSB  C32  H32   single    0.970  0.020  1.090
 LSB  C32  H32A  single    0.970  0.020  1.090
 LSB  C32  H32B  single    0.970  0.020  1.090
 LSB  C34  H34   single    0.970  0.020  1.090
 LSB  C34  H34A  single    0.970  0.020  1.090
 LSB  C35  H35   single    0.970  0.020  1.090
 LSB  C35  H35A  single    0.970  0.020  1.090
 LSB  C35  H35B  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
 LSB  C9    C1   C6    122.50  3.000
 LSB  C9    C1   C2    118.13  3.000
 LSB  C6    C1   C2    119.35  3.000
 LSB  H2    C2   C3    119.64  3.000
 LSB  H2    C2   C1    119.83  3.000
 LSB  C3    C2   C1    120.53  3.000
 LSB  H3    C3   C4    120.17  3.000
 LSB  H3    C3   C2    119.85  3.000
 LSB  C4    C3   C2    119.98  3.000
 LSB  H4    C4   C5    120.15  3.000
 LSB  H4    C4   C3    120.17  3.000
 LSB  C5    C4   C3    119.67  3.000
 LSB  H5    C5   C6    119.61  3.000
 LSB  H5    C5   C4    120.00  3.000
 LSB  C6    C5   C4    120.39  3.000
 LSB  H6    C6   C5    119.23  3.000
 LSB  H6    C6   C1    120.69  3.000
 LSB  C5    C6   C1    120.08  3.000
 LSB  H7B   C7   H7A   107.90  3.000
 LSB  H7B   C7   H7    108.01  3.000
 LSB  H7A   C7   H7    108.21  3.000
 LSB  H7B   C7   C8    110.23  3.000
 LSB  H7A   C7   C8    110.35  3.000
 LSB  H7    C7   C8    112.02  3.000
 LSB  H8    C8   N12   110.03  3.000
 LSB  H8    C8   C9    109.72  3.000
 LSB  N12   C8   C9     98.80  3.000
 LSB  H8    C8   C7    110.39  3.000
 LSB  N12   C8   C7    112.14  3.000
 LSB  C9    C8   C7    115.21  3.000
 LSB  H9    C9   O10   107.68  3.000
 LSB  H9    C9   C8    108.90  3.000
 LSB  O10   C9   C8    103.00  3.000
 LSB  H9    C9   C1    109.46  3.000
 LSB  O10   C9   C1    111.20  3.000
 LSB  C8    C9   C1    116.15  3.000
 LSB  C11   O10  C9    110.25  3.000
 LSB  O25   C11  N12   129.28  3.000
 LSB  O25   C11  O10   122.10  3.000
 LSB  N12   C11  O10   108.62  3.000
 LSB  C13   N12  C11   129.06  3.000
 LSB  C13   N12  C8    121.00  3.000
 LSB  C11   N12  C8    109.77  3.000
 LSB  O26   C13  C14   122.78  3.000
 LSB  O26   C13  N12   117.99  3.000
 LSB  C14   C13  N12   119.10  3.000
 LSB  H14   C14  C27   108.30  3.000
 LSB  H14   C14  C15   107.68  3.000
 LSB  C27   C14  C15   113.91  3.000
 LSB  H14   C14  C13   109.11  3.000
 LSB  C27   C14  C13   110.88  3.000
 LSB  C15   C14  C13   106.85  3.000
 LSB  H15   C15  O29   104.96  3.000
 LSB  H15   C15  C16   106.32  3.000
 LSB  O29   C15  C16   112.07  3.000
 LSB  H15   C15  C14   107.79  3.000
 LSB  O29   C15  C14   110.60  3.000
 LSB  C16   C15  C14   114.46  3.000
 LSB  H16   C16  C30   107.76  3.000
 LSB  H16   C16  C17   107.65  3.000
 LSB  C30   C16  C17   112.30  3.000
 LSB  H16   C16  C15   108.72  3.000
 LSB  C30   C16  C15   111.69  3.000
 LSB  C17   C16  C15   108.58  3.000
 LSB  H17A  C17  H17   106.27  3.000
 LSB  H17A  C17  C18   108.42  3.000
 LSB  H17   C17  C18   109.20  3.000
 LSB  H17A  C17  C16   109.19  3.000
 LSB  H17   C17  C16   108.71  3.000
 LSB  C18   C17  C16   114.72  3.000
 LSB  O33   C18  C31   114.16  3.000
 LSB  O33   C18  C19    58.64  3.000
 LSB  C31   C18  C19   122.66  3.000
 LSB  O33   C18  C17   114.88  3.000
 LSB  C31   C18  C17   115.31  3.000
 LSB  C19   C18  C17   117.92  3.000
 LSB  H19   C19  O33   113.41  3.000
 LSB  H19   C19  C20   112.80  3.000
 LSB  O33   C19  C20   118.16  3.000
 LSB  H19   C19  C18   116.18  3.000
 LSB  O33   C19  C18    59.43  3.000
 LSB  C20   C19  C18   125.85  3.000
 LSB  H20A  C20  H20   107.09  3.000
 LSB  H20A  C20  C21   110.74  3.000
 LSB  H20   C20  C21   109.94  3.000
 LSB  H20A  C20  C19   110.34  3.000
 LSB  H20   C20  C19   107.96  3.000
 LSB  C21   C20  C19   110.66  3.000
 LSB  H21A  C21  H21   105.85  3.000
 LSB  H21A  C21  C22   108.79  3.000
 LSB  H21   C21  C22   107.30  3.000
 LSB  H21A  C21  C20   108.41  3.000
 LSB  H21   C21  C20   109.78  3.000
 LSB  C22   C21  C20   116.23  3.000
 LSB  O36   C22  C34   115.49  3.000
 LSB  O36   C22  C23    59.04  3.000
 LSB  C34   C22  C23   121.94  3.000
 LSB  O36   C22  C21   116.27  3.000
 LSB  C34   C22  C21   113.16  3.000
 LSB  C23   C22  C21   119.75  3.000
 LSB  H23   C23  O36   113.71  3.000
 LSB  H23   C23  C24   112.77  3.000
 LSB  O36   C23  C24   117.92  3.000
 LSB  H23   C23  C22   116.66  3.000
 LSB  O36   C23  C22    59.06  3.000
 LSB  C24   C23  C22   125.57  3.000
 LSB  H24B  C24  H24A  107.41  3.000
 LSB  H24B  C24  H24   108.25  3.000
 LSB  H24A  C24  H24   107.79  3.000
 LSB  H24B  C24  C23   109.85  3.000
 LSB  H24A  C24  C23   110.24  3.000
 LSB  H24   C24  C23   113.10  3.000
 LSB  H27A  C27  H27   106.24  3.000
 LSB  H27A  C27  C28   110.00  3.000
 LSB  H27   C27  C28   107.87  3.000
 LSB  H27A  C27  C14   111.22  3.000
 LSB  H27   C27  C14   108.19  3.000
 LSB  C28   C27  C14   113.02  3.000
 LSB  H28B  C28  H28A  107.52  3.000
 LSB  H28B  C28  H28   107.42  3.000
 LSB  H28A  C28  H28   107.73  3.000
 LSB  H28B  C28  C27   110.76  3.000
 LSB  H28A  C28  C27   110.75  3.000
 LSB  H28   C28  C27   112.46  3.000
 LSB  HO29  O29  C15   108.90  3.000
 LSB  H30B  C30  H30A  107.68  3.000
 LSB  H30B  C30  H30   107.97  3.000
 LSB  H30A  C30  H30   106.52  3.000
 LSB  H30B  C30  C16   111.59  3.000
 LSB  H30A  C30  C16   111.85  3.000
 LSB  H30   C30  C16   111.00  3.000
 LSB  H31A  C31  H31   106.12  3.000
 LSB  H31A  C31  C32   109.37  3.000
 LSB  H31   C31  C32   109.02  3.000
 LSB  H31A  C31  C18   108.67  3.000
 LSB  H31   C31  C18   111.20  3.000
 LSB  C32   C31  C18   112.25  3.000
 LSB  H32B  C32  H32A  107.85  3.000
 LSB  H32B  C32  H32   107.68  3.000
 LSB  H32A  C32  H32   107.34  3.000
 LSB  H32B  C32  C31   111.34  3.000
 LSB  H32A  C32  C31   112.00  3.000
 LSB  H32   C32  C31   110.45  3.000
 LSB  C19   O33  C18    61.93  3.000
 LSB  H34A  C34  H34   106.11  3.000
 LSB  H34A  C34  C35   109.78  3.000
 LSB  H34   C34  C35   108.91  3.000
 LSB  H34A  C34  C22   108.00  3.000
 LSB  H34   C34  C22   111.09  3.000
 LSB  C35   C34  C22   112.73  3.000
 LSB  H35B  C35  H35A  107.75  3.000
 LSB  H35B  C35  H35   107.67  3.000
 LSB  H35A  C35  H35   107.31  3.000
 LSB  H35B  C35  C34   111.12  3.000
 LSB  H35A  C35  C34   112.23  3.000
 LSB  H35   C35  C34   110.56  3.000
 LSB  C23   O36  C22    61.90  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
 LSB  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 LSB  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 LSB  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 LSB  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 LSB  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 LSB  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 LSB  CONST_07  C9   C1   C2   C3    180.00   0.0  0
 LSB  CONST_08  C9   C1   C6   C5    180.00   0.0  0
 LSB  CONST_09  H3   C3   C2   C1    180.00   0.0  0
 LSB  CONST_10  H5   C5   C6   C1    180.00   0.0  0
 LSB  CONST_11  H6   C6   C1   C2    180.00   0.0  0
 LSB  CONST_12  H4   C4   C3   C2    180.00   0.0  0
 LSB  CONST_13  H2   C2   C3   C4    180.00   0.0  0
 LSB  CONST_14  C14  C13  N12  C8    180.00   0.0  0
 LSB  CONST_15  O26  C13  N12  C8      0.00   0.0  0
 LSB  CONST_16  C14  C13  N12  C11     0.00   0.0  0
 LSB  CONST_17  O26  C13  N12  C11   180.00   0.0  0
 LSB  Var_01    O10  C11  N12  C8     12.09  30.0  1
 LSB  Var_02    N12  C11  O10  C9      9.27  30.0  1
 LSB  Var_03    O33  C19  C18  C17  -103.57  30.0  1
 LSB  Var_04    C20  C19  O33  C18   117.08  30.0  1
 LSB  Var_05    C31  C18  O33  C19  -114.79  30.0  1
 LSB  Var_06    O36  C23  C22  C21  -104.57  30.0  1
 LSB  Var_07    C24  C23  O36  C22   116.73  30.0  1
 LSB  Var_08    C34  C22  O36  C23  -113.42  30.0  1
 LSB  Var_09    C19  C18  C17  C16   -58.52  30.0  3
 LSB  Var_10    C21  C20  C19  C18   150.20  30.0  3
 LSB  Var_11    C32  C31  C18  C19  -130.24  30.0  3
 LSB  Var_12    C22  C21  C20  C19   179.02  30.0  3
 LSB  Var_13    C23  C22  C21  C20    41.04  30.0  3
 LSB  Var_14    C35  C34  C22  C23  -129.31  30.0  3
 LSB  Var_15    H24  C24  C23  C22    29.31  30.0  3
 LSB  Var_16    H32  C32  C31  C18  -178.01  30.0  3
 LSB  Var_17    H35  C35  C34  C22  -179.15  30.0  3
 LSB  Var_18    H28  C28  C27  C14   -62.66  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
 LSB  chir_01  C8   C7   C9   N12  positiv
 LSB  chir_02  C9   O10  C8   C1   positiv
 LSB  chir_03  C14  C13  C15  C27  negativ
 LSB  chir_04  C15  O29  C14  C16  positiv
 LSB  chir_05  C16  C15  C17  C30  positiv
 LSB  chir_06  C18  C19  C31  O33  both
 LSB  chir_07  C19  O33  C18  C20  both
 LSB  chir_08  C22  C21  C23  C34  both
 LSB  chir_09  C23  O36  C22  C24  both

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
 LSB  plan-1  C8   0.020
 LSB  plan-1  C11  0.020
 LSB  plan-1  N12  0.020
 LSB  plan-1  C13  0.020
 LSB  plan-1  C14  0.020
 LSB  plan-1  O26  0.020
 LSB  plan-2  O10  0.020
 LSB  plan-2  C11  0.020
 LSB  plan-2  N12  0.020
 LSB  plan-2  O25  0.020
 LSB  plan-3  C1   0.020
 LSB  plan-3  C2   0.020
 LSB  plan-3  C3   0.020
 LSB  plan-3  C4   0.020
 LSB  plan-3  C5   0.020
 LSB  plan-3  C6   0.020
 LSB  plan-3  C9   0.020
 LSB  plan-3  H2   0.020
 LSB  plan-3  H3   0.020
 LSB  plan-3  H4   0.020
 LSB  plan-3  H5   0.020
 LSB  plan-3  H6   0.020

