# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 05:34:41 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: (4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C
#
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
 LSC  LSC  '(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide'  ligand  87  35  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LSC
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
 LSC  C1    C  CH3    0  -0.662   17.0387   3.7981   1.7765
 LSC  C2    C  CH2    0  -0.418   16.5038   2.4706   1.2573
 LSC  C3    C  CH2    0  -0.406   14.9870   2.3647   1.3543
 LSC  C4    C  CH2    0  -0.411   14.4403   1.0383   0.8413
 LSC  C5    C  CH2    0  -0.411   12.9249   0.9276   0.9510
 LSC  C6    C  CH2    0  -0.413   12.3827  -0.4036   0.4456
 LSC  C7    C  CH2    0  -0.416   10.8752  -0.5432   0.6135
 LSC  C8    C  CH2    0  -0.479   10.3448  -1.8884   0.1165
 LSC  C9    C  C1     0  -0.212    8.8981  -2.0961   0.4363
 LSC  C10   C  C1     0  -0.212    7.9314  -2.3255  -0.4481
 LSC  C11   C  CH2    0  -0.480    6.4933  -2.5520  -0.1020
 LSC  C12   C  CH2    0  -0.415    5.5428  -1.5596  -0.7717
 LSC  C13   C  CH2    0  -0.413    4.0861  -1.8285  -0.4142
 LSC  C14   C  CH2    0  -0.413    3.0981  -0.9036  -1.1133
 LSC  C15   C  CH2    0  -0.415    1.6533  -1.2037  -0.7326
 LSC  C16   C  CH2    0  -0.418    0.6387  -0.3368  -1.4674
 LSC  C17   C  CH2    0  -0.584   -0.7843  -0.6915  -1.0660
 LSC  C18   C  C      0   0.607   -1.8411   0.0989  -1.7875
 LSC  O19   O  O2     0  -0.460   -3.0606  -0.2841  -1.4228
 LSC  C20   C  CH2    0  -0.186   -4.1797   0.3583  -2.0306
 LSC  C21   C  CH1    0  -0.056   -5.4336  -0.2513  -1.4279
 LSC  C22   C  CH2    0  -0.164   -6.6580   0.2877  -2.1529
 LSC  O23   O  O2     0  -0.613   -7.7975  -0.3821  -1.6625
 LSC  P24   P  P      0   1.363   -9.2596   0.3522  -1.7604
 LSC  O25   O  OP    -1  -0.788   -9.2191   1.6877  -1.0769
 LSC  C30   C  CH2    0  -0.183  -11.0379  -0.3774   0.0777
 LSC  C31   C  CH2    0  -0.339  -10.8147  -0.8319   1.5036
 LSC  N32   N  NT     1  -0.378   -9.7488  -0.1322   2.3109
 LSC  O32   O  O      0  -0.453   -1.6348   0.9689  -2.5961
 LSC  C33   C  CH3    0  -0.554   -8.3723  -0.5016   1.8695
 LSC  O33   O  OH1    0  -0.646   -5.5011  -0.0602  -0.0366
 LSC  C34   C  CH3    0  -0.574   -9.9048   1.3473   2.2476
 LSC  O34   O  O      0  -0.771   -9.7979   0.2357  -3.1503
 LSC  C35   C  CH3    0  -0.546   -9.9157  -0.5729   3.7255
 LSC  O35   O  O2     0  -0.611   -9.9883  -0.7537  -0.7809
 LSC  H1    H  HCH3   0   0.216   16.7953   3.9356   2.8317
 LSC  H1A   H  HCH3   0   0.225   18.1231   3.8611   1.6780
 LSC  H1B   H  HCH3   0   0.215   16.6077   4.6379   1.2281
 LSC  H2    H  HCH2   0   0.209   16.8103   2.3336   0.2154
 LSC  H2A   H  HCH2   0   0.210   16.9594   1.6472   1.8164
 LSC  H3    H  HCH2   0   0.205   14.6814   2.5043   2.3976
 LSC  H3A   H  HCH2   0   0.206   14.5296   3.1881   0.7942
 LSC  H4    H  HCH2   0   0.206   14.7403   0.9017  -0.2039
 LSC  H4A   H  HCH2   0   0.206   14.9034   0.2157   1.3977
 LSC  H5    H  HCH2   0   0.206   12.6277   1.0655   1.9968
 LSC  H5A   H  HCH2   0   0.207   12.4580   1.7475   0.3941
 LSC  H6    H  HCH2   0   0.209   12.6473  -0.5281  -0.6105
 LSC  H6A   H  HCH2   0   0.208   12.8788  -1.2218   0.9796
 LSC  H7    H  HCH2   0   0.212   10.6187  -0.4226   1.6717
 LSC  H7A   H  HCH2   0   0.216   10.3651   0.2668   0.0825
 LSC  H8    H  HCH2   0   0.226   10.5098  -1.9806  -0.9611
 LSC  H8A   H  HCH2   0   0.223   10.9298  -2.6866   0.5884
 LSC  H9    H  H      0   0.224    8.6379  -2.0571   1.4933
 LSC  H10   H  H      0   0.225    8.1827  -2.3639  -1.5071
 LSC  H11   H  HCH2   0   0.224    6.2045  -3.5640  -0.4089
 LSC  H11A  H  HCH2   0   0.225    6.3643  -2.5105   0.9841
 LSC  H12   H  HCH2   0   0.215    5.8137  -0.5406  -0.4784
 LSC  H12A  H  HCH2   0   0.212    5.6686  -1.6107  -1.8586
 LSC  H13   H  HCH2   0   0.209    3.8419  -2.8667  -0.6652
 LSC  H13A  H  HCH2   0   0.210    3.9600  -1.7419   0.6708
 LSC  H14   H  HCH2   0   0.210    3.3322   0.1384  -0.8708
 LSC  H14A  H  HCH2   0   0.209    3.2154  -0.9996  -2.1983
 LSC  H15   H  HCH2   0   0.212    1.4418  -2.2587  -0.9387
 LSC  H15A  H  HCH2   0   0.213    1.5302  -1.0753   0.3483
 LSC  H16   H  HCH2   0   0.225    0.8332   0.7179  -1.2561
 LSC  H16A  H  HCH2   0   0.224    0.7633  -0.4678  -2.5456
 LSC  H17   H  HCH2   0   0.272   -0.9746  -1.7548  -1.2429
 LSC  H17A  H  HCH2   0   0.274   -0.9251  -0.5459   0.0099
 LSC  H20   H  HCH2   0   0.238   -4.1449   1.4372  -1.8492
 LSC  H20A  H  HCH2   0   0.241   -4.1649   0.2011  -3.1121
 LSC  H21   H  HCH1   0   0.244   -5.3961  -1.3351  -1.5801
 LSC  H22   H  HCH2   0   0.213   -6.7301   1.3712  -1.9957
 LSC  H22A  H  HCH2   0   0.222   -6.5443   0.1241  -3.2302
 LSC  H30   H  HCH2   0   0.260  -11.9586  -0.8796  -0.2333
 LSC  H30A  H  HCH2   0   0.240  -11.2434   0.6943   0.0400
 LSC  H31   H  HCH2   0   0.300  -11.7494  -0.6777   2.0430
 LSC  H31A  H  HCH2   0   0.302  -10.5810  -1.8962   1.5393
 LSC  H33   H  HCH3   0   0.302   -8.1574  -0.0842   0.8960
 LSC  H33A  H  HCH3   0   0.283   -7.6668  -0.1027   2.5933
 LSC  H33B  H  HCH3   0   0.284   -8.2873  -1.5842   1.8366
 LSC  HO33  H  HOH1   0   0.446   -5.5956   0.8815   0.1451
 LSC  H34   H  HCH3   0   0.289  -10.9203   1.6125   2.5307
 LSC  H34A  H  HCH3   0   0.293   -9.2034   1.7973   2.9455
 LSC  H34B  H  HCH3   0   0.303   -9.6886   1.6946   1.2402
 LSC  H35   H  HCH3   0   0.294   -9.8197  -1.6544   3.7790
 LSC  H35A  H  HCH3   0   0.293   -9.1460  -0.1087   4.3359
 LSC  H35B  H  HCH3   0   0.293  -10.8968  -0.2737   4.0844

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
 LSC  C2   C1    single  1.522  0.020  1.522
 LSC  C1   H1    single  0.970  0.020  1.090
 LSC  C1   H1A   single  0.970  0.020  1.090
 LSC  C1   H1B   single  0.970  0.020  1.090
 LSC  C3   C2    single  1.524  0.020  1.524
 LSC  C2   H2    single  0.970  0.020  1.090
 LSC  C2   H2A   single  0.970  0.020  1.090
 LSC  C4   C3    single  1.524  0.020  1.524
 LSC  C3   H3    single  0.970  0.020  1.090
 LSC  C3   H3A   single  0.970  0.020  1.090
 LSC  C5   C4    single  1.523  0.020  1.523
 LSC  C4   H4    single  0.970  0.020  1.090
 LSC  C4   H4A   single  0.970  0.020  1.090
 LSC  C6   C5    single  1.524  0.020  1.524
 LSC  C5   H5    single  0.970  0.020  1.090
 LSC  C5   H5A   single  0.970  0.020  1.090
 LSC  C7   C6    single  1.523  0.020  1.523
 LSC  C6   H6    single  0.970  0.020  1.090
 LSC  C6   H6A   single  0.970  0.020  1.090
 LSC  C8   C7    single  1.529  0.020  1.529
 LSC  C7   H7    single  0.970  0.020  1.090
 LSC  C7   H7A   single  0.970  0.020  1.090
 LSC  C9   C8    single  1.496  0.020  1.496
 LSC  C8   H8    single  0.970  0.020  1.090
 LSC  C8   H8A   single  0.970  0.020  1.090
 LSC  C10  C9    double  1.330  0.020  1.330
 LSC  C9   H9    single  0.930  0.020  1.080
 LSC  C11  C10   single  1.496  0.020  1.496
 LSC  C10  H10   single  0.930  0.020  1.080
 LSC  C11  C12   single  1.529  0.020  1.529
 LSC  C11  H11   single  0.970  0.020  1.090
 LSC  C11  H11A  single  0.970  0.020  1.090
 LSC  C13  C12   single  1.524  0.020  1.524
 LSC  C12  H12   single  0.970  0.020  1.090
 LSC  C12  H12A  single  0.970  0.020  1.090
 LSC  C14  C13   single  1.523  0.020  1.523
 LSC  C13  H13   single  0.970  0.020  1.090
 LSC  C13  H13A  single  0.970  0.020  1.090
 LSC  C15  C14   single  1.524  0.020  1.524
 LSC  C14  H14   single  0.970  0.020  1.090
 LSC  C14  H14A  single  0.970  0.020  1.090
 LSC  C16  C15   single  1.523  0.020  1.523
 LSC  C15  H15   single  0.970  0.020  1.090
 LSC  C15  H15A  single  0.970  0.020  1.090
 LSC  C17  C16   single  1.520  0.020  1.520
 LSC  C16  H16   single  0.970  0.020  1.090
 LSC  C16  H16A  single  0.970  0.020  1.090
 LSC  C18  C17   single  1.504  0.020  1.504
 LSC  C17  H17   single  0.970  0.020  1.090
 LSC  C17  H17A  single  0.970  0.020  1.090
 LSC  O19  C18   single  1.329  0.020  1.329
 LSC  C18  O32   double  1.206  0.020  1.206
 LSC  C20  O19   single  1.426  0.020  1.426
 LSC  C21  C20   single  1.519  0.020  1.519
 LSC  C20  H20   single  0.970  0.020  1.090
 LSC  C20  H20A  single  0.970  0.020  1.090
 LSC  C22  C21   single  1.522  0.020  1.522
 LSC  O33  C21   single  1.406  0.020  1.406
 LSC  C21  H21   single  0.970  0.020  1.090
 LSC  O23  C22   single  1.410  0.020  1.410
 LSC  C22  H22   single  0.970  0.020  1.090
 LSC  C22  H22A  single  0.970  0.020  1.090
 LSC  P24  O23   single  1.639  0.020  1.639
 LSC  O35  P24   single  1.647  0.020  1.647
 LSC  O34  P24   deloc   1.495  0.020  1.495
 LSC  P24  O25   deloc   1.501  0.020  1.501
 LSC  C31  C30   single  1.513  0.020  1.513
 LSC  C30  O35   single  1.407  0.020  1.407
 LSC  C30  H30   single  0.970  0.020  1.090
 LSC  C30  H30A  single  0.970  0.020  1.090
 LSC  N32  C31   single  1.509  0.020  1.509
 LSC  C31  H31   single  0.970  0.020  1.090
 LSC  C31  H31A  single  0.970  0.020  1.090
 LSC  C33  N32   single  1.492  0.020  1.492
 LSC  C35  N32   single  1.491  0.020  1.491
 LSC  N32  C34   single  1.489  0.020  1.489
 LSC  C33  H33   single  0.970  0.020  1.090
 LSC  C33  H33A  single  0.970  0.020  1.090
 LSC  C33  H33B  single  0.970  0.020  1.090
 LSC  O33  HO33  single  0.850  0.020  0.980
 LSC  C34  H34   single  0.970  0.020  1.090
 LSC  C34  H34A  single  0.970  0.020  1.090
 LSC  C34  H34B  single  0.970  0.020  1.090
 LSC  C35  H35   single  0.970  0.020  1.090
 LSC  C35  H35A  single  0.970  0.020  1.090
 LSC  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
 LSC  H1B   C1   H1A   107.62  3.000
 LSC  H1B   C1   H1    107.50  3.000
 LSC  H1A   C1   H1    107.55  3.000
 LSC  H1B   C1   C2    111.15  3.000
 LSC  H1A   C1   C2    111.65  3.000
 LSC  H1    C1   C2    111.17  3.000
 LSC  H2A   C2   H2    105.99  3.000
 LSC  H2A   C2   C3    109.24  3.000
 LSC  H2    C2   C3    109.31  3.000
 LSC  H2A   C2   C1    109.60  3.000
 LSC  H2    C2   C1    109.59  3.000
 LSC  C3    C2   C1    112.87  3.000
 LSC  H3A   C3   H3    105.93  3.000
 LSC  H3A   C3   C4    109.41  3.000
 LSC  H3    C3   C4    109.35  3.000
 LSC  H3A   C3   C2    109.31  3.000
 LSC  H3    C3   C2    109.23  3.000
 LSC  C4    C3   C2    113.34  3.000
 LSC  H4A   C4   H4    105.96  3.000
 LSC  H4A   C4   C5    109.23  3.000
 LSC  H4    C4   C5    109.39  3.000
 LSC  H4A   C4   C3    109.32  3.000
 LSC  H4    C4   C3    109.35  3.000
 LSC  C5    C4   C3    113.32  3.000
 LSC  H5A   C5   H5    105.98  3.000
 LSC  H5A   C5   C6    109.49  3.000
 LSC  H5    C5   C6    109.27  3.000
 LSC  H5A   C5   C4    109.45  3.000
 LSC  H5    C5   C4    109.23  3.000
 LSC  C6    C5   C4    113.18  3.000
 LSC  H6A   C6   H6    105.99  3.000
 LSC  H6A   C6   C7    109.02  3.000
 LSC  H6    C6   C7    109.56  3.000
 LSC  H6A   C6   C5    109.25  3.000
 LSC  H6    C6   C5    109.45  3.000
 LSC  C7    C6   C5    113.31  3.000
 LSC  H7A   C7   H7    106.14  3.000
 LSC  H7A   C7   C8    109.37  3.000
 LSC  H7    C7   C8    109.24  3.000
 LSC  H7A   C7   C6    109.87  3.000
 LSC  H7    C7   C6    109.16  3.000
 LSC  C8    C7   C6    112.84  3.000
 LSC  H8A   C8   H8    106.38  3.000
 LSC  H8A   C8   C9    108.84  3.000
 LSC  H8    C8   C9    110.16  3.000
 LSC  H8A   C8   C7    108.39  3.000
 LSC  H8    C8   C7    110.00  3.000
 LSC  C9    C8   C7    112.84  3.000
 LSC  H9    C9   C10   118.54  3.000
 LSC  H9    C9   C8    115.68  3.000
 LSC  C10   C9   C8    125.78  3.000
 LSC  H10   C10  C11   116.19  3.000
 LSC  H10   C10  C9    119.00  3.000
 LSC  C11   C10  C9    124.80  3.000
 LSC  H11A  C11  H11   106.36  3.000
 LSC  H11A  C11  C12   109.69  3.000
 LSC  H11   C11  C12   108.23  3.000
 LSC  H11A  C11  C10   109.70  3.000
 LSC  H11   C11  C10   109.15  3.000
 LSC  C12   C11  C10   113.45  3.000
 LSC  H12A  C12  H12   106.32  3.000
 LSC  H12A  C12  C13   109.53  3.000
 LSC  H12   C12  C13   109.76  3.000
 LSC  H12A  C12  C11   109.45  3.000
 LSC  H12   C12  C11   109.46  3.000
 LSC  C13   C12  C11   112.15  3.000
 LSC  H13A  C13  H13   106.03  3.000
 LSC  H13A  C13  C14   109.38  3.000
 LSC  H13   C13  C14   109.00  3.000
 LSC  H13A  C13  C12   109.17  3.000
 LSC  H13   C13  C12   109.06  3.000
 LSC  C14   C13  C12   113.90  3.000
 LSC  H14A  C14  H14   106.25  3.000
 LSC  H14A  C14  C15   109.38  3.000
 LSC  H14   C14  C15   109.55  3.000
 LSC  H14A  C14  C13   109.38  3.000
 LSC  H14   C14  C13   109.72  3.000
 LSC  C15   C14  C13   112.38  3.000
 LSC  H15A  C15  H15   106.07  3.000
 LSC  H15A  C15  C16   109.53  3.000
 LSC  H15   C15  C16   109.19  3.000
 LSC  H15A  C15  C14   109.27  3.000
 LSC  H15   C15  C14   109.01  3.000
 LSC  C16   C15  C14   113.51  3.000
 LSC  H16A  C16  H16   106.61  3.000
 LSC  H16A  C16  C17   109.82  3.000
 LSC  H16   C16  C17   109.91  3.000
 LSC  H16A  C16  C15   109.37  3.000
 LSC  H16   C16  C15   109.71  3.000
 LSC  C17   C16  C15   111.30  3.000
 LSC  H17A  C17  H17   105.41  3.000
 LSC  H17A  C17  C18   108.13  3.000
 LSC  H17   C17  C18   108.11  3.000
 LSC  H17A  C17  C16   110.41  3.000
 LSC  H17   C17  C16   110.28  3.000
 LSC  C18   C17  C16   114.11  3.000
 LSC  O32   C18  O19   123.30  3.000
 LSC  O32   C18  C17   125.50  3.000
 LSC  O19   C18  C17   111.20  3.000
 LSC  C20   O19  C18   118.24  3.000
 LSC  H20A  C20  H20   107.78  3.000
 LSC  H20A  C20  C21   110.25  3.000
 LSC  H20   C20  C21   110.86  3.000
 LSC  H20A  C20  O19   110.25  3.000
 LSC  H20   C20  O19   110.39  3.000
 LSC  C21   C20  O19   107.33  3.000
 LSC  H21   C21  O33   105.89  3.000
 LSC  H21   C21  C22   108.17  3.000
 LSC  O33   C21  C22   112.62  3.000
 LSC  H21   C21  C20   108.29  3.000
 LSC  O33   C21  C20   112.20  3.000
 LSC  C22   C21  C20   109.45  3.000
 LSC  H22A  C22  H22   107.17  3.000
 LSC  H22A  C22  O23   110.79  3.000
 LSC  H22   C22  O23   111.48  3.000
 LSC  H22A  C22  C21   109.40  3.000
 LSC  H22   C22  C21   109.54  3.000
 LSC  O23   C22  C21   108.44  3.000
 LSC  P24   O23  C22   119.17  3.000
 LSC  O35   P24  O34   109.95  3.000
 LSC  O34   P24  O25   120.16  3.000
 LSC  O35   P24  O25   109.79  3.000
 LSC  O25   P24  O23   110.33  3.000
 LSC  O34   P24  O23   109.98  3.000
 LSC  O35   P24  O23    93.34  3.000
 LSC  H30A  C30  H30   106.41  3.000
 LSC  H30A  C30  O35   112.44  3.000
 LSC  H30   C30  O35   109.36  3.000
 LSC  H30A  C30  C31   110.80  3.000
 LSC  H30   C30  C31   104.73  3.000
 LSC  O35   C30  C31   112.62  3.000
 LSC  H31A  C31  H31   107.79  3.000
 LSC  H31A  C31  N32   106.48  3.000
 LSC  H31   C31  N32   105.98  3.000
 LSC  H31A  C31  C30   110.84  3.000
 LSC  H31   C31  C30   107.30  3.000
 LSC  N32   C31  C30   117.97  3.000
 LSC  C35   N32  C34   108.80  3.000
 LSC  C34   N32  C33   109.28  3.000
 LSC  C35   N32  C33   108.11  3.000
 LSC  C34   N32  C31   111.34  3.000
 LSC  C35   N32  C31   106.94  3.000
 LSC  C33   N32  C31   112.24  3.000
 LSC  H33B  C33  H33A  109.58  3.000
 LSC  H33B  C33  H33   110.00  3.000
 LSC  H33A  C33  H33   109.22  3.000
 LSC  H33B  C33  N32   109.14  3.000
 LSC  H33A  C33  N32   108.12  3.000
 LSC  H33   C33  N32   110.75  3.000
 LSC  HO33  O33  C21   108.91  3.000
 LSC  H34B  C34  H34A  109.53  3.000
 LSC  H34B  C34  H34   110.43  3.000
 LSC  H34A  C34  H34   109.54  3.000
 LSC  H34B  C34  N32   109.63  3.000
 LSC  H34A  C34  N32   108.45  3.000
 LSC  H34   C34  N32   109.22  3.000
 LSC  H35B  C35  H35A  109.66  3.000
 LSC  H35B  C35  H35   109.72  3.000
 LSC  H35A  C35  H35   109.56  3.000
 LSC  H35B  C35  N32   109.45  3.000
 LSC  H35A  C35  N32   109.11  3.000
 LSC  H35   C35  N32   109.32  3.000
 LSC  C30   O35  P24   120.87  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
 LSC  Var_01  C11  C10  C9   C8    178.98   0.0  2
 LSC  Var_02  C4   C3   C2   C1   -179.83  30.0  1
 LSC  Var_03  C5   C4   C3   C2    179.44  30.0  1
 LSC  Var_04  C6   C5   C4   C3   -179.62  30.0  2
 LSC  Var_05  C7   C6   C5   C4    177.32  30.0  1
 LSC  Var_06  C8   C7   C6   C5   -179.40  30.0  2
 LSC  Var_07  C9   C8   C7   C6    172.78  30.0  1
 LSC  Var_08  C10  C9   C8   C7    121.72  30.0  1
 LSC  Var_09  C12  C11  C10  C9    122.44  30.0  1
 LSC  Var_10  C13  C12  C11  C10   179.23  30.0  3
 LSC  Var_11  C14  C13  C12  C11  -177.23  30.0  1
 LSC  Var_12  C15  C14  C13  C12   179.93  30.0  1
 LSC  Var_13  C16  C15  C14  C13  -177.28  30.0  1
 LSC  Var_14  C17  C16  C15  C14   179.15  30.0  1
 LSC  Var_15  C18  C17  C16  C15  -178.19  30.0  2
 LSC  Var_16  O19  C18  C17  C16   178.15  30.0  2
 LSC  Var_17  C21  C20  O19  C18  -179.34  30.0  2
 LSC  Var_18  O35  P24  O23  C22  -168.74  30.0  2
 LSC  Var_19  C31  C30  O35  P24  -129.07  30.0  1
 LSC  Var_20  C33  N32  C31  C30   -72.50  30.0  3
 LSC  Var_21  O35  C30  C31  N32    71.64  30.0  3
 LSC  Var_22  H1   C1   C2   C3     61.11  30.0  3
 LSC  Var_23  H22  C22  O23  P24    34.33  30.0  3
 LSC  Var_24  H33  C33  N32  C31    69.97  30.0  3
 LSC  Var_25  H35  C35  N32  C31    58.70  30.0  3
 LSC  Var_26  H34  C34  N32  C31    53.17  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
 LSC  chir_01  C21  C20  C22  O33  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
 LSC  plan-1  C8   0.020
 LSC  plan-1  C9   0.020
 LSC  plan-1  C10  0.020
 LSC  plan-1  C11  0.020
 LSC  plan-1  H9   0.020
 LSC  plan-1  H10  0.020
 LSC  plan-2  C17  0.020
 LSC  plan-2  C18  0.020
 LSC  plan-2  O19  0.020
 LSC  plan-2  O32  0.020

