# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 09:38:18 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  88  35  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   16.8197   4.3314   1.0277
 LSC  C2    C  CH2   0  -0.418   16.3978   2.9389   0.5789
 LSC  C3    C  CH2   0  -0.405   14.9438   2.6215   0.9085
 LSC  C4    C  CH2   0  -0.410   14.5137   1.2283   0.4661
 LSC  C5    C  CH2   0  -0.410   13.0590   0.9147   0.7961
 LSC  C6    C  CH2   0  -0.412   12.6290  -0.4833   0.3688
 LSC  C7    C  CH2   0  -0.414   11.1690  -0.7809   0.6886
 LSC  C8    C  CH2   0  -0.478   10.7399  -2.1939   0.2916
 LSC  C9    C  C1    0  -0.212    9.3127  -2.4708   0.6465
 LSC  C10   C  C1    0  -0.212    8.3529  -2.7930  -0.2162
 LSC  C11   C  CH2   0  -0.479    6.9182  -3.0254   0.1402
 LSC  C12   C  CH2   0  -0.414    5.9762  -2.0546  -0.5728
 LSC  C13   C  CH2   0  -0.413    4.5120  -2.2775  -0.2152
 LSC  C14   C  CH2   0  -0.412    3.5658  -1.3373  -0.9515
 LSC  C15   C  CH2   0  -0.415    2.1053  -1.5434  -0.5707
 LSC  C16   C  CH2   0  -0.417    1.1559  -0.6248  -1.3300
 LSC  C17   C  CH2   0  -0.584   -0.2895  -0.8476  -0.9160
 LSC  C18   C  C     0   0.607   -1.2776   0.0112  -1.6561
 LSC  O19   O  O2    0  -0.460   -2.5100  -0.1599  -1.1850
 LSC  C20   C  CH2   0  -0.189   -3.5709   0.5699  -1.7939
 LSC  C21   C  CH1   0  -0.056   -4.8345   0.2504  -1.0120
 LSC  C22   C  CH2   0  -0.185   -6.0253   0.8887  -1.7073
 LSC  O23   O  O2    0  -0.574   -7.2014   0.4852  -0.9976
 LSC  P24   P  P     0   1.482   -8.6088   1.1433  -1.3275
 LSC  O25   O  OH1   0  -0.738   -8.5820   2.6389  -0.7703
 LSC  C30   C  CH2   0  -0.210  -10.8808   0.4008  -0.2432
 LSC  C31   C  CH2   0  -0.351  -11.4629  -0.5970   0.7247
 LSC  N32   N  NT    1  -0.385  -11.2045  -0.3740   2.1921
 LSC  O32   O  O     0  -0.451   -1.0164   0.7578  -2.5653
 LSC  C33   C  CH3   0  -0.539   -9.7701  -0.5801   2.5493
 LSC  O33   O  OH1   0  -0.648   -4.7424   0.6212   0.3370
 LSC  C34   C  CH3   0  -0.554  -11.6321   0.9882   2.6125
 LSC  O34   O  O     0  -0.699   -9.0696   1.1387  -2.7258
 LSC  C35   C  CH3   0  -0.550  -12.0189  -1.3813   2.9342
 LSC  O35   O  O2    0  -0.578   -9.4617   0.2713  -0.2909
 LSC  H1    H  HCH3  0   0.215   16.6940   4.4535   2.1053
 LSC  H1A   H  HCH3  0   0.225   17.8671   4.5266   0.7952
 LSC  H1B   H  HCH3  0   0.215   16.2236   5.1036   0.5379
 LSC  H2    H  HCH2  0   0.210   16.5540   2.8390  -0.4997
 LSC  H2A   H  HCH2  0   0.209   17.0459   2.1924   1.0483
 LSC  H3    H  HCH2  0   0.205   14.7880   2.7233   1.9884
 LSC  H3A   H  HCH2  0   0.205   14.2951   3.3685   0.4378
 LSC  H4    H  HCH2  0   0.206   14.6705   1.1253  -0.6133
 LSC  H4A   H  HCH2  0   0.205   15.1616   0.4821   0.9390
 LSC  H5    H  HCH2  0   0.206   12.9002   1.0274   1.8743
 LSC  H5A   H  HCH2  0   0.206   12.4114   1.6561   0.3154
 LSC  H6    H  HCH2  0   0.208   12.7969  -0.6038  -0.7071
 LSC  H6A   H  HCH2  0   0.208   13.2668  -1.2256   0.8612
 LSC  H7    H  HCH2  0   0.212   10.9969  -0.6404   1.7612
 LSC  H7A   H  HCH2  0   0.214   10.5275  -0.0552   0.1788
 LSC  H8    H  HCH2  0   0.225   10.8927  -2.3422  -0.7816
 LSC  H8A   H  HCH2  0   0.223   11.3904  -2.9135   0.8016
 LSC  H9    H  H     0   0.224    9.0579  -2.3771   1.7013
 LSC  H10   H  H     0   0.225    8.6040  -2.8835  -1.2721
 LSC  H11   H  HCH2  0   0.224    6.6334  -4.0486  -0.1303
 LSC  H11A  H  HCH2  0   0.224    6.7864  -2.9411   1.2232
 LSC  H12   H  HCH2  0   0.215    6.2615  -1.0278  -0.3233
 LSC  H12A  H  HCH2  0   0.212    6.1062  -2.1542  -1.6559
 LSC  H13   H  HCH2  0   0.209    4.2369  -3.3143  -0.4381
 LSC  H13A  H  HCH2  0   0.209    4.3811  -2.1533   0.8654
 LSC  H14   H  HCH2  0   0.209    3.8513  -0.2997  -0.7468
 LSC  H14A  H  HCH2  0   0.209    3.6835  -1.4786  -2.0315
 LSC  H15   H  HCH2  0   0.212    1.8257  -2.5864  -0.7561
 LSC  H15A  H  HCH2  0   0.213    1.9859  -1.3832   0.5063
 LSC  H16   H  HCH2  0   0.224    1.4359   0.4170  -1.1512
 LSC  H16A  H  HCH2  0   0.225    1.2666  -0.7971  -2.4037
 LSC  H17   H  HCH2  0   0.275   -0.5748  -1.8935  -1.0738
 LSC  H17A  H  HCH2  0   0.272   -0.4142  -0.6708   0.1566
 LSC  H20   H  HCH2  0   0.243   -3.3612   1.6439  -1.7697
 LSC  H20A  H  HCH2  0   0.246   -3.6854   0.2744  -2.8400
 LSC  H21   H  HCH1  0   0.255   -4.9800  -0.8346  -1.0187
 LSC  H22   H  HCH2  0   0.247   -5.9306   1.9799  -1.7063
 LSC  H22A  H  HCH2  0   0.255   -6.0836   0.5554  -2.7454
 LSC  HO25  H  HOH1  0   0.497   -8.2491   2.7647   0.1283
 LSC  H30   H  HCH2  0   0.291  -11.3192   0.1610  -1.2142
 LSC  H30A  H  HCH2  0   0.269  -11.1724   1.4242   0.0011
 LSC  H31   H  HCH2  0   0.321  -12.5449  -0.5734   0.5981
 LSC  H31A  H  HCH2  0   0.320  -11.1181  -1.6040   0.4912
 LSC  H33   H  HCH3  0   0.293   -9.1615   0.2098   2.1254
 LSC  H33A  H  HCH3  0   0.294   -9.6811  -0.5611   3.6318
 LSC  H33B  H  HCH3  0   0.295   -9.4429  -1.5456   2.1732
 LSC  HO33  H  HOH1  0   0.449   -4.5938   1.5720   0.3952
 LSC  H34   H  HCH3  0   0.301  -12.6649   1.1481   2.3148
 LSC  H34A  H  HCH3  0   0.304  -11.5450   1.0622   3.6928
 LSC  H34B  H  HCH3  0   0.290  -10.9938   1.7381   2.1559
 LSC  H35   H  HCH3  0   0.299  -11.7162  -2.3791   2.6284
 LSC  H35A  H  HCH3  0   0.298  -11.8508  -1.2558   4.0000
 LSC  H35B  H  HCH3  0   0.300  -13.0711  -1.2292   2.7102

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  1.523  0.020  1.523
 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  1.524  0.020  1.524
 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  1.524  0.020  1.524
 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  1.524  0.020  1.524
 LSC  C13  H13   single  0.970  0.020  1.090
 LSC  C13  H13A  single  0.970  0.020  1.090
 LSC  C15  C14   single  1.523  0.020  1.523
 LSC  C14  H14   single  0.970  0.020  1.090
 LSC  C14  H14A  single  0.970  0.020  1.090
 LSC  C16  C15   single  1.524  0.020  1.524
 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  1.330  0.020  1.330
 LSC  C18  O32   double  1.205  0.020  1.205
 LSC  C20  O19   single  1.424  0.020  1.424
 LSC  C21  C20   single  1.520  0.020  1.520
 LSC  C20  H20   single  0.970  0.020  1.090
 LSC  C20  H20A  single  0.970  0.020  1.090
 LSC  C22  C21   single  1.519  0.020  1.519
 LSC  O33  C21   single  1.402  0.020  1.402
 LSC  C21  H21   single  0.970  0.020  1.090
 LSC  O23  C22   single  1.432  0.020  1.432
 LSC  C22  H22   single  0.970  0.020  1.090
 LSC  C22  H22A  single  0.970  0.020  1.090
 LSC  P24  O23   single  1.588  0.020  1.588
 LSC  O35  P24   single  1.601  0.020  1.601
 LSC  O34  P24   double  1.472  0.020  1.472
 LSC  P24  O25   single  1.596  0.020  1.596
 LSC  O25  HO25  single  0.850  0.020  0.980
 LSC  C31  C30   single  1.507  0.020  1.507
 LSC  C30  O35   single  1.426  0.020  1.426
 LSC  C30  H30   single  0.970  0.020  1.090
 LSC  C30  H30A  single  0.970  0.020  1.090
 LSC  N32  C31   single  1.507  0.020  1.507
 LSC  C31  H31   single  0.970  0.020  1.090
 LSC  C31  H31A  single  0.970  0.020  1.090
 LSC  C33  N32   single  1.493  0.020  1.493
 LSC  C35  N32   single  1.493  0.020  1.493
 LSC  N32  C34   single  1.488  0.020  1.488
 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   107.59  3.000
 LSC  H1B   C1   H1    107.51  3.000
 LSC  H1A   C1   H1    107.52  3.000
 LSC  H1B   C1   C2    111.31  3.000
 LSC  H1A   C1   C2    111.53  3.000
 LSC  H1    C1   C2    111.19  3.000
 LSC  H2A   C2   H2    106.02  3.000
 LSC  H2A   C2   C3    109.27  3.000
 LSC  H2    C2   C3    109.28  3.000
 LSC  H2A   C2   C1    109.47  3.000
 LSC  H2    C2   C1    109.54  3.000
 LSC  C3    C2   C1    113.01  3.000
 LSC  H3A   C3   H3    106.02  3.000
 LSC  H3A   C3   C4    109.36  3.000
 LSC  H3    C3   C4    109.32  3.000
 LSC  H3A   C3   C2    109.26  3.000
 LSC  H3    C3   C2    109.23  3.000
 LSC  C4    C3   C2    113.38  3.000
 LSC  H4A   C4   H4    106.05  3.000
 LSC  H4A   C4   C5    109.32  3.000
 LSC  H4    C4   C5    109.30  3.000
 LSC  H4A   C4   C3    109.30  3.000
 LSC  H4    C4   C3    109.37  3.000
 LSC  C5    C4   C3    113.24  3.000
 LSC  H5A   C5   H5    106.05  3.000
 LSC  H5A   C5   C6    109.33  3.000
 LSC  H5    C5   C6    109.24  3.000
 LSC  H5A   C5   C4    109.27  3.000
 LSC  H5    C5   C4    109.28  3.000
 LSC  C6    C5   C4    113.41  3.000
 LSC  H6A   C6   H6    106.12  3.000
 LSC  H6A   C6   C7    109.34  3.000
 LSC  H6    C6   C7    109.35  3.000
 LSC  H6A   C6   C5    109.35  3.000
 LSC  H6    C6   C5    109.45  3.000
 LSC  C7    C6   C5    113.00  3.000
 LSC  H7A   C7   H7    106.20  3.000
 LSC  H7A   C7   C8    109.11  3.000
 LSC  H7    C7   C8    109.19  3.000
 LSC  H7A   C7   C6    109.53  3.000
 LSC  H7    C7   C6    109.32  3.000
 LSC  C8    C7   C6    113.25  3.000
 LSC  H8A   C8   H8    106.53  3.000
 LSC  H8A   C8   C9    109.53  3.000
 LSC  H8    C8   C9    109.92  3.000
 LSC  H8A   C8   C7    108.62  3.000
 LSC  H8    C8   C7    109.92  3.000
 LSC  C9    C8   C7    112.15  3.000
 LSC  H9    C9   C10   118.69  3.000
 LSC  H9    C9   C8    115.91  3.000
 LSC  C10   C9   C8    125.39  3.000
 LSC  H10   C10  C11   116.04  3.000
 LSC  H10   C10  C9    118.85  3.000
 LSC  C11   C10  C9    125.10  3.000
 LSC  H11A  C11  H11   106.55  3.000
 LSC  H11A  C11  C12   109.78  3.000
 LSC  H11   C11  C12   108.51  3.000
 LSC  H11A  C11  C10   109.83  3.000
 LSC  H11   C11  C10   109.60  3.000
 LSC  C12   C11  C10   112.40  3.000
 LSC  H12A  C12  H12   106.25  3.000
 LSC  H12A  C12  C13   109.44  3.000
 LSC  H12   C12  C13   109.53  3.000
 LSC  H12A  C12  C11   109.28  3.000
 LSC  H12   C12  C11   109.19  3.000
 LSC  C13   C12  C11   112.94  3.000
 LSC  H13A  C13  H13   106.14  3.000
 LSC  H13A  C13  C14   109.42  3.000
 LSC  H13   C13  C14   109.25  3.000
 LSC  H13A  C13  C12   109.26  3.000
 LSC  H13   C13  C12   109.39  3.000
 LSC  C14   C13  C12   113.15  3.000
 LSC  H14A  C14  H14   106.16  3.000
 LSC  H14A  C14  C15   109.39  3.000
 LSC  H14   C14  C15   109.35  3.000
 LSC  H14A  C14  C13   109.27  3.000
 LSC  H14   C14  C13   109.41  3.000
 LSC  C15   C14  C13   113.02  3.000
 LSC  H15A  C15  H15   106.13  3.000
 LSC  H15A  C15  C16   109.50  3.000
 LSC  H15   C15  C16   109.30  3.000
 LSC  H15A  C15  C14   109.30  3.000
 LSC  H15   C15  C14   109.34  3.000
 LSC  C16   C15  C14   113.03  3.000
 LSC  H16A  C16  H16   106.55  3.000
 LSC  H16A  C16  C17   109.93  3.000
 LSC  H16   C16  C17   109.79  3.000
 LSC  H16A  C16  C15   109.35  3.000
 LSC  H16   C16  C15   109.47  3.000
 LSC  C17   C16  C15   111.61  3.000
 LSC  H17A  C17  H17   105.42  3.000
 LSC  H17A  C17  C18   108.37  3.000
 LSC  H17   C17  C18   107.65  3.000
 LSC  H17A  C17  C16   110.59  3.000
 LSC  H17   C17  C16   110.39  3.000
 LSC  C18   C17  C16   114.02  3.000
 LSC  O32   C18  O19   123.21  3.000
 LSC  O32   C18  C17   125.64  3.000
 LSC  O19   C18  C17   111.15  3.000
 LSC  C20   O19  C18   118.21  3.000
 LSC  H20A  C20  H20   107.84  3.000
 LSC  H20A  C20  C21   110.40  3.000
 LSC  H20   C20  C21   110.74  3.000
 LSC  H20A  C20  O19   110.40  3.000
 LSC  H20   C20  O19   110.52  3.000
 LSC  C21   C20  O19   106.95  3.000
 LSC  H21   C21  O33   106.07  3.000
 LSC  H21   C21  C22   108.02  3.000
 LSC  O33   C21  C22   112.37  3.000
 LSC  H21   C21  C20   108.41  3.000
 LSC  O33   C21  C20   112.63  3.000
 LSC  C22   C21  C20   109.14  3.000
 LSC  H22A  C22  H22   108.04  3.000
 LSC  H22A  C22  O23   109.96  3.000
 LSC  H22   C22  O23   110.57  3.000
 LSC  H22A  C22  C21   110.40  3.000
 LSC  H22   C22  C21   110.51  3.000
 LSC  O23   C22  C21   107.37  3.000
 LSC  P24   O23  C22   120.54  3.000
 LSC  O35   P24  O34   116.53  3.000
 LSC  O34   P24  O25   109.86  3.000
 LSC  O35   P24  O25   107.06  3.000
 LSC  O25   P24  O23   107.51  3.000
 LSC  O34   P24  O23   118.25  3.000
 LSC  O35   P24  O23    96.42  3.000
 LSC  HO25  O25  P24   116.89  3.000
 LSC  H30A  C30  H30   107.31  3.000
 LSC  H30A  C30  O35   111.01  3.000
 LSC  H30   C30  O35   110.48  3.000
 LSC  H30A  C30  C31   111.95  3.000
 LSC  H30   C30  C31   105.70  3.000
 LSC  O35   C30  C31   110.23  3.000
 LSC  H31A  C31  H31   108.02  3.000
 LSC  H31A  C31  N32   106.94  3.000
 LSC  H31   C31  N32   106.27  3.000
 LSC  H31A  C31  C30   110.61  3.000
 LSC  H31   C31  C30   107.13  3.000
 LSC  N32   C31  C30   117.47  3.000
 LSC  C35   N32  C34   108.69  3.000
 LSC  C34   N32  C33   109.57  3.000
 LSC  C35   N32  C33   108.19  3.000
 LSC  C34   N32  C31   111.19  3.000
 LSC  C35   N32  C31   106.90  3.000
 LSC  C33   N32  C31   112.18  3.000
 LSC  H33B  C33  H33A  109.62  3.000
 LSC  H33B  C33  H33   110.07  3.000
 LSC  H33A  C33  H33   109.33  3.000
 LSC  H33B  C33  N32   109.23  3.000
 LSC  H33A  C33  N32   108.35  3.000
 LSC  H33   C33  N32   110.21  3.000
 LSC  HO33  O33  C21   109.21  3.000
 LSC  H34B  C34  H34A  108.91  3.000
 LSC  H34B  C34  H34   110.00  3.000
 LSC  H34A  C34  H34   109.79  3.000
 LSC  H34B  C34  N32   110.16  3.000
 LSC  H34A  C34  N32   108.67  3.000
 LSC  H34   C34  N32   109.29  3.000
 LSC  H35B  C35  H35A  109.63  3.000
 LSC  H35B  C35  H35   109.90  3.000
 LSC  H35A  C35  H35   109.82  3.000
 LSC  H35B  C35  N32   109.35  3.000
 LSC  H35A  C35  N32   108.99  3.000
 LSC  H35   C35  N32   109.13  3.000
 LSC  C30   O35  P24   120.16  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   -177.91   0.0  2
 LSC  Var_02  C4   C3   C2   C1   -179.85  30.0  1
 LSC  Var_03  C5   C4   C3   C2   -179.95  30.0  1
 LSC  Var_04  C6   C5   C4   C3   -179.38  30.0  1
 LSC  Var_05  C7   C6   C5   C4   -179.33  30.0  2
 LSC  Var_06  C8   C7   C6   C5   -178.66  30.0  1
 LSC  Var_07  C9   C8   C7   C6    178.61  30.0  2
 LSC  Var_08  C10  C9   C8   C7    119.89  30.0  1
 LSC  Var_09  C12  C11  C10  C9    119.64  30.0  1
 LSC  Var_10  C13  C12  C11  C10  -179.81  30.0  3
 LSC  Var_11  C14  C13  C12  C11  -178.46  30.0  1
 LSC  Var_12  C15  C14  C13  C12  -178.83  30.0  2
 LSC  Var_13  C16  C15  C14  C13  -178.70  30.0  1
 LSC  Var_14  C17  C16  C15  C14  -179.44  30.0  2
 LSC  Var_15  C18  C17  C16  C15  -178.69  30.0  2
 LSC  Var_16  O19  C18  C17  C16  -175.56  30.0  1
 LSC  Var_17  C21  C20  O19  C18  -176.62  30.0  1
 LSC  Var_18  O35  P24  O23  C22   178.10  30.0  1
 LSC  Var_19  C31  C30  O35  P24   175.37  30.0  1
 LSC  Var_20  C33  N32  C31  C30   -68.57  30.0  3
 LSC  Var_21  O35  C30  C31  N32    70.05  30.0  3
 LSC  Var_22  H1   C1   C2   C3     59.06  30.0  3
 LSC  Var_23  H22  C22  O23  P24    50.35  30.0  3
 LSC  Var_24  H33  C33  N32  C31    69.30  30.0  3
 LSC  Var_25  H35  C35  N32  C31    59.59  30.0  3
 LSC  Var_26  H34  C34  N32  C31    53.18  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
 LSC  chir_02  P24  O35  O34  O25  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
 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

