# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 22:56:54 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: O-[(R)-hydroxy{[(2R)-2-hydroxy-3-{[(1R)-1-hydroxypentadecyl]oxy}propyl]oxy}phosphoryl]-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@H](O)OC[C@@H](O)CO[P@@](O)(=O)OC[C@H](N)C(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
 LPS  LPS  "O-{HYDROXY[((2R)-2-HYDROXY-3-{[(1S)-1-HYDROXYPENTADECYL]OXY}PROPYL)OXY]PHOSPHORYL}-L-SERINE"  L-peptide  74  32  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_LPS
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
 LPS  OT2   O  OC    -1  -0.617   2.4554  -1.2530  -11.7366
 LPS  C     C  C      0   0.397   2.4780  -0.0568  -11.3835
 LPS  OT1   O  O      0  -0.600   2.5647   0.9386  -12.1268
 LPS  C12   C  CH1    0  -0.245   2.3420   0.1948   -9.8630
 LPS  N     N  NH2    0  -0.799   2.6717   1.5627   -9.5098
 LPS  C11   C  CH2    0  -0.144   0.9370  -0.2300   -9.4398
 LPS  O12   O  O2     0  -0.620   0.8186  -0.0838   -8.0312
 LPS  P     P  P      0   1.336  -0.6860   0.0396   -7.3988
 LPS  O13   O  O      0  -0.800  -1.2976   1.3646   -7.7411
 LPS  O14   O  OP    -1  -0.804  -1.4638  -1.2166   -7.6522
 LPS  O11   O  O2     0  -0.614  -0.1266   0.0615   -5.8541
 LPS  C1    C  CH2    0  -0.155  -1.0786   0.0808   -4.8141
 LPS  C2    C  CH1    0  -0.055  -0.3697  -0.1789   -3.4938
 LPS  O21   O  OH1    0  -0.657   0.3251  -1.4028   -3.4949
 LPS  C3    C  CH2    0  -0.157  -1.3696  -0.0910   -2.3511
 LPS  O31   O  O2     0  -0.499  -0.6779  -0.2605   -1.1366
 LPS  C31   C  CH1    0   0.310  -1.4547  -0.1103    0.0187
 LPS  O32   O  OH1    0  -0.663  -2.4496  -1.0871    0.1150
 LPS  C32   C  CH2    0  -0.507  -0.4986  -0.1195    1.2004
 LPS  C33   C  CH2    0  -0.418  -1.1953   0.0458    2.5448
 LPS  C34   C  CH2    0  -0.413  -0.2122   0.0549    3.7092
 LPS  C35   C  CH2    0  -0.412  -0.8942   0.1650    5.0669
 LPS  C36   C  CH2    0  -0.412   0.0863   0.1538    6.2332
 LPS  C37   C  CH2    0  -0.412  -0.5964   0.2102    7.5941
 LPS  C38   C  CH2    0  -0.412   0.3832   0.1917    8.7611
 LPS  C39   C  CH2    0  -0.412  -0.3026   0.2016   10.1216
 LPS  C40   C  CH2    0  -0.412   0.6740   0.1794   11.2911
 LPS  C41   C  CH2    0  -0.411  -0.0168   0.1610   12.6490
 LPS  C42   C  CH2    0  -0.412   0.9548   0.1385   13.8225
 LPS  C43   C  CH2    0  -0.406   0.2577   0.1030   15.1768
 LPS  C44   C  CH2    0  -0.419   1.2229   0.0824   16.3559
 LPS  C45   C  CH3    0  -0.661   0.5091   0.0407   17.7002
 LPS  H12   H  HCH1   0   0.212   3.0483  -0.4759   -9.3569
 LPS  HN1   H  HNH2   0   0.326   2.2219   2.1846  -10.1696
 LPS  HN2   H  HNH2   0   0.332   2.2942   1.7785   -8.5953
 LPS  H111  H  HCH2   0   0.206   0.7574  -1.2689   -9.7284
 LPS  H112  H  HCH2   0   0.194   0.2016   0.3970   -9.9613
 LPS  H11   H  HCH2   0   0.212  -1.5906   1.0493   -4.7668
 LPS  H12A  H  HCH2   0   0.205  -1.8509  -0.6847   -4.9696
 LPS  H2    H  HCH1   0   0.231   0.3918   0.5947   -3.3495
 LPS  H21   H  HOH1   0   0.442  -0.3062  -2.1155   -3.6446
 LPS  H31A  H  HCH2   0   0.206  -1.8763   0.8839   -2.3788
 LPS  H32A  H  HCH2   0   0.204  -2.1436  -0.8583   -2.4821
 LPS  H31   H  HCH1   0   0.194  -2.0015   0.8435   -0.0169
 LPS  H32   H  HOH1   0   0.448  -2.0359  -1.9356    0.3152
 LPS  H321  H  HCH2   0   0.228   0.0704  -1.0574    1.1903
 LPS  H322  H  HCH2   0   0.233   0.2283   0.6863    1.0644
 LPS  H331  H  HCH2   0   0.214  -1.7736   0.9764    2.5497
 LPS  H332  H  HCH2   0   0.215  -1.9160  -0.7632    2.6922
 LPS  H341  H  HCH2   0   0.209   0.3887  -0.8612    3.6809
 LPS  H342  H  HCH2   0   0.210   0.4939   0.8833    3.5857
 LPS  H351  H  HCH2   0   0.208  -1.4931   1.0820    5.1026
 LPS  H352  H  HCH2   0   0.207  -1.6022  -0.6631    5.1828
 LPS  H361  H  HCH2   0   0.206   0.7042  -0.7497    6.1770
 LPS  H362  H  HCH2   0   0.207   0.7776   0.9982    6.1354
 LPS  H371  H  HCH2   0   0.206  -1.2173   1.1112    7.6546
 LPS  H372  H  HCH2   0   0.206  -1.2849  -0.6372    7.6878
 LPS  H381  H  HCH2   0   0.206   1.0208  -0.6964    8.6842
 LPS  H382  H  HCH2   0   0.206   1.0561   1.0532    8.6844
 LPS  H391  H  HCH2   0   0.206  -0.9434   1.0871   10.2006
 LPS  H392  H  HCH2   0   0.206  -0.9727  -0.6624   10.1947
 LPS  H401  H  HCH2   0   0.206   1.3243  -0.6984   11.2035
 LPS  H402  H  HCH2   0   0.206   1.3348   1.0514   11.2292
 LPS  H411  H  HCH2   0   0.206  -0.6703   1.0364   12.7365
 LPS  H412  H  HCH2   0   0.206  -0.6752  -0.7131   12.7083
 LPS  H421  H  HCH2   0   0.206   1.6143  -0.7319   13.7307
 LPS  H422  H  HCH2   0   0.206   1.6070   1.0177   13.7710
 LPS  H431  H  HCH2   0   0.205  -0.4050   0.9713   15.2676
 LPS  H432  H  HCH2   0   0.205  -0.3926  -0.7778   15.2275
 LPS  H441  H  HCH2   0   0.210   1.8858  -0.7836   16.2647
 LPS  H442  H  HCH2   0   0.210   1.8695   0.9643   16.3093
 LPS  H451  H  HCH3   0   0.225   1.2141   0.0276   18.5322
 LPS  H452  H  HCH3   0   0.215  -0.1383   0.9106   17.8289
 LPS  H453  H  HCH3   0   0.215  -0.1180  -0.8493   17.7844

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
 LPS  OT2  C     deloc   1.247  0.020  1.247
 LPS  C    OT1   deloc   1.245  0.020  1.245
 LPS  C    C12   single  1.547  0.020  1.547
 LPS  C12  N     single  1.451  0.020  1.451
 LPS  C12  C11   single  1.528  0.020  1.528
 LPS  C12  H12   single  0.970  0.020  1.090
 LPS  N    HN1   single  0.890  0.020  1.040
 LPS  N    HN2   single  0.890  0.020  1.040
 LPS  C11  O12   single  1.421  0.020  1.421
 LPS  C11  H111  single  0.970  0.020  1.090
 LPS  C11  H112  single  0.970  0.020  1.090
 LPS  O12  P     single  1.637  0.020  1.637
 LPS  P    O13   deloc   1.499  0.020  1.499
 LPS  P    O14   deloc   1.499  0.020  1.499
 LPS  P    O11   single  1.643  0.020  1.643
 LPS  O11  C1    single  1.410  0.020  1.410
 LPS  C1   C2    single  1.521  0.020  1.521
 LPS  C1   H11   single  0.970  0.020  1.090
 LPS  C1   H12A  single  0.970  0.020  1.090
 LPS  C2   O21   single  1.407  0.020  1.407
 LPS  C2   C3    single  1.521  0.020  1.521
 LPS  C2   H2    single  0.970  0.020  1.090
 LPS  O21  H21   single  0.850  0.020  0.980
 LPS  C3   O31   single  1.408  0.020  1.408
 LPS  C3   H31A  single  0.970  0.020  1.090
 LPS  C3   H32A  single  0.970  0.020  1.090
 LPS  O31  C31   single  1.400  0.020  1.400
 LPS  C31  O32   single  1.398  0.020  1.398
 LPS  C31  C32   single  1.520  0.020  1.520
 LPS  C31  H31   single  0.970  0.020  1.090
 LPS  O32  H32   single  0.850  0.020  0.980
 LPS  C32  C33   single  1.523  0.020  1.523
 LPS  C32  H321  single  0.970  0.020  1.090
 LPS  C32  H322  single  0.970  0.020  1.090
 LPS  C33  C34   single  1.524  0.020  1.524
 LPS  C33  H331  single  0.970  0.020  1.090
 LPS  C33  H332  single  0.970  0.020  1.090
 LPS  C34  C35   single  1.523  0.020  1.523
 LPS  C34  H341  single  0.970  0.020  1.090
 LPS  C34  H342  single  0.970  0.020  1.090
 LPS  C35  C36   single  1.524  0.020  1.524
 LPS  C35  H351  single  0.970  0.020  1.090
 LPS  C35  H352  single  0.970  0.020  1.090
 LPS  C36  C37   single  1.524  0.020  1.524
 LPS  C36  H361  single  0.970  0.020  1.090
 LPS  C36  H362  single  0.970  0.020  1.090
 LPS  C37  C38   single  1.524  0.020  1.524
 LPS  C37  H371  single  0.970  0.020  1.090
 LPS  C37  H372  single  0.970  0.020  1.090
 LPS  C38  C39   single  1.524  0.020  1.524
 LPS  C38  H381  single  0.970  0.020  1.090
 LPS  C38  H382  single  0.970  0.020  1.090
 LPS  C39  C40   single  1.524  0.020  1.524
 LPS  C39  H391  single  0.970  0.020  1.090
 LPS  C39  H392  single  0.970  0.020  1.090
 LPS  C40  C41   single  1.524  0.020  1.524
 LPS  C40  H401  single  0.970  0.020  1.090
 LPS  C40  H402  single  0.970  0.020  1.090
 LPS  C41  C42   single  1.524  0.020  1.524
 LPS  C41  H411  single  0.970  0.020  1.090
 LPS  C41  H412  single  0.970  0.020  1.090
 LPS  C42  C43   single  1.524  0.020  1.524
 LPS  C42  H421  single  0.970  0.020  1.090
 LPS  C42  H422  single  0.970  0.020  1.090
 LPS  C43  C44   single  1.524  0.020  1.524
 LPS  C43  H431  single  0.970  0.020  1.090
 LPS  C43  H432  single  0.970  0.020  1.090
 LPS  C44  C45   single  1.523  0.020  1.523
 LPS  C44  H441  single  0.970  0.020  1.090
 LPS  C44  H442  single  0.970  0.020  1.090
 LPS  C45  H451  single  0.970  0.020  1.090
 LPS  C45  H452  single  0.970  0.020  1.090
 LPS  C45  H453  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
 LPS  C12   C    OT1   117.56  3.000
 LPS  C12   C    OT2   115.63  3.000
 LPS  OT1   C    OT2   126.78  3.000
 LPS  H12   C12  C11   107.11  3.000
 LPS  H12   C12  N     108.52  3.000
 LPS  C11   C12  N     113.82  3.000
 LPS  H12   C12  C     107.29  3.000
 LPS  C11   C12  C     107.93  3.000
 LPS  N     C12  C     111.88  3.000
 LPS  HN2   N    HN1   106.98  3.000
 LPS  HN2   N    C12   109.64  3.000
 LPS  HN1   N    C12   108.64  3.000
 LPS  H112  C11  H111  107.90  3.000
 LPS  H112  C11  O12   110.87  3.000
 LPS  H111  C11  O12   110.23  3.000
 LPS  H112  C11  C12   109.00  3.000
 LPS  H111  C11  C12   110.02  3.000
 LPS  O12   C11  C12   108.82  3.000
 LPS  P     O12  C11   117.86  3.000
 LPS  O11   P    O14   110.29  3.000
 LPS  O11   P    O13   109.99  3.000
 LPS  O14   P    O13   119.37  3.000
 LPS  O11   P    O12    92.94  3.000
 LPS  O14   P    O12   110.39  3.000
 LPS  O13   P    O12   110.70  3.000
 LPS  C1    O11  P     117.63  3.000
 LPS  H12A  C1   H11   107.06  3.000
 LPS  H12A  C1   C2    109.36  3.000
 LPS  H11   C1   C2    109.33  3.000
 LPS  H12A  C1   O11   111.15  3.000
 LPS  H11   C1   O11   111.05  3.000
 LPS  C2    C1   O11   108.86  3.000
 LPS  H2    C2   C3    108.50  3.000
 LPS  H2    C2   O21   105.74  3.000
 LPS  C3    C2   O21   112.05  3.000
 LPS  H2    C2   C1    108.53  3.000
 LPS  C3    C2   C1    109.63  3.000
 LPS  O21   C2   C1    112.20  3.000
 LPS  H21   O21  C2    108.65  3.000
 LPS  H32A  C3   H31A  106.97  3.000
 LPS  H32A  C3   O31   111.42  3.000
 LPS  H31A  C3   O31   110.79  3.000
 LPS  H32A  C3   C2    109.48  3.000
 LPS  H31A  C3   C2    109.60  3.000
 LPS  O31   C3   C2    108.55  3.000
 LPS  C31   O31  C3    115.23  3.000
 LPS  H31   C31  C32   110.06  3.000
 LPS  H31   C31  O32   104.74  3.000
 LPS  C32   C31  O32   112.95  3.000
 LPS  H31   C31  O31   110.00  3.000
 LPS  C32   C31  O31   106.96  3.000
 LPS  O32   C31  O31   112.14  3.000
 LPS  H32   O32  C31   108.88  3.000
 LPS  H322  C32  H321  106.50  3.000
 LPS  H322  C32  C33   109.50  3.000
 LPS  H321  C32  C33   109.76  3.000
 LPS  H322  C32  C31   108.48  3.000
 LPS  H321  C32  C31   108.92  3.000
 LPS  C33   C32  C31   113.44  3.000
 LPS  H332  C33  H331  106.25  3.000
 LPS  H332  C33  C34   109.07  3.000
 LPS  H331  C33  C34   109.39  3.000
 LPS  H332  C33  C32   109.89  3.000
 LPS  H331  C33  C32   109.72  3.000
 LPS  C34   C33  C32   112.33  3.000
 LPS  H342  C34  H341  106.00  3.000
 LPS  H342  C34  C35   109.54  3.000
 LPS  H341  C34  C35   109.20  3.000
 LPS  H342  C34  C33   109.52  3.000
 LPS  H341  C34  C33   109.21  3.000
 LPS  C35   C34  C33   113.12  3.000
 LPS  H352  C35  H351  106.01  3.000
 LPS  H352  C35  C36   109.23  3.000
 LPS  H351  C35  C36   109.44  3.000
 LPS  H352  C35  C34   109.21  3.000
 LPS  H351  C35  C34   109.53  3.000
 LPS  C36   C35  C34   113.18  3.000
 LPS  H362  C36  H361  105.97  3.000
 LPS  H362  C36  C37   109.51  3.000
 LPS  H361  C36  C37   109.20  3.000
 LPS  H362  C36  C35   109.39  3.000
 LPS  H361  C36  C35   109.24  3.000
 LPS  C37   C36  C35   113.27  3.000
 LPS  H372  C37  H371  105.97  3.000
 LPS  H372  C37  C38   109.22  3.000
 LPS  H371  C37  C38   109.39  3.000
 LPS  H372  C37  C36   109.22  3.000
 LPS  H371  C37  C36   109.49  3.000
 LPS  C38   C37  C36   113.30  3.000
 LPS  H382  C38  H381  105.96  3.000
 LPS  H382  C38  C39   109.50  3.000
 LPS  H381  C38  C39   109.25  3.000
 LPS  H382  C38  C37   109.37  3.000
 LPS  H381  C38  C37   109.27  3.000
 LPS  C39   C38  C37   113.23  3.000
 LPS  H392  C39  H391  105.95  3.000
 LPS  H392  C39  C40   109.22  3.000
 LPS  H391  C39  C40   109.34  3.000
 LPS  H392  C39  C38   109.25  3.000
 LPS  H391  C39  C38   109.44  3.000
 LPS  C40   C39  C38   113.37  3.000
 LPS  H402  C40  H401  105.97  3.000
 LPS  H402  C40  C41   109.47  3.000
 LPS  H401  C40  C41   109.31  3.000
 LPS  H402  C40  C39   109.36  3.000
 LPS  H401  C40  C39   109.30  3.000
 LPS  C41   C40  C39   113.17  3.000
 LPS  H412  C41  H411  105.94  3.000
 LPS  H412  C41  C42   109.25  3.000
 LPS  H411  C41  C42   109.30  3.000
 LPS  H412  C41  C40   109.29  3.000
 LPS  H411  C41  C40   109.38  3.000
 LPS  C42   C41  C40   113.42  3.000
 LPS  H422  C42  H421  105.97  3.000
 LPS  H422  C42  C43   109.44  3.000
 LPS  H421  C42  C43   109.35  3.000
 LPS  H422  C42  C41   109.35  3.000
 LPS  H421  C42  C41   109.32  3.000
 LPS  C43   C42  C41   113.15  3.000
 LPS  H432  C43  H431  105.91  3.000
 LPS  H432  C43  C44   109.22  3.000
 LPS  H431  C43  C44   109.24  3.000
 LPS  H432  C43  C42   109.35  3.000
 LPS  H431  C43  C42   109.38  3.000
 LPS  C44   C43  C42   113.46  3.000
 LPS  H442  C44  H441  106.04  3.000
 LPS  H442  C44  C45   109.67  3.000
 LPS  H441  C44  C45   109.62  3.000
 LPS  H442  C44  C43   109.29  3.000
 LPS  H441  C44  C43   109.26  3.000
 LPS  C45   C44  C43   112.74  3.000
 LPS  H453  C45  H452  107.44  3.000
 LPS  H453  C45  H451  107.62  3.000
 LPS  H452  C45  H451  107.63  3.000
 LPS  H453  C45  C44   111.08  3.000
 LPS  H452  C45  C44   111.11  3.000
 LPS  H451  C45  C44   111.77  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
 LPS  Var_01  P     O12  C11  C12   158.91  30.0  3
 LPS  Var_02  O13   P    O12  C11   -71.19  30.0  3
 LPS  Var_03  O14   P    O12  C11    63.21  30.0  3
 LPS  Var_04  O11   P    O12  C11   176.14  30.0  3
 LPS  Var_05  C1    O11  P    O12  -176.19  30.0  3
 LPS  Var_06  C2    C1   O11  P     168.88  30.0  3
 LPS  Var_07  C1    O11  P    O13    70.52  30.0  3
 LPS  Var_08  C1    O11  P    O14   -63.17  30.0  3
 LPS  Var_09  C31   O31  C3   C2    175.69  30.0  3
 LPS  Var_10  C34   C33  C32  C31  -179.10  30.0  3
 LPS  Var_11  C35   C34  C33  C32  -177.77  30.0  3
 LPS  Var_12  C36   C35  C34  C33   179.16  30.0  3
 LPS  Var_13  C37   C36  C35  C34  -177.80  30.0  3
 LPS  Var_14  C38   C37  C36  C35   179.70  30.0  3
 LPS  Var_15  C39   C38  C37  C36  -178.09  30.0  3
 LPS  Var_16  C40   C39  C38  C37   179.85  30.0  3
 LPS  Var_17  C41   C40  C39  C38  -178.84  30.0  3
 LPS  Var_18  C42   C41  C40  C39   179.99  30.0  3
 LPS  Var_19  C43   C42  C41  C40  -179.30  30.0  3
 LPS  Var_20  C44   C43  C42  C41  -179.92  30.0  3
 LPS  Var_21  C45   C44  C43  C42  -179.74  30.0  3
 LPS  Var_22  H111  C11  O12  P     -80.36  30.0  2
 LPS  Var_23  H112  C11  O12  P      39.05  30.0  2
 LPS  Var_24  H11   C1   O11  P     -70.71  30.0  3
 LPS  Var_25  H12A  C1   O11  P      48.36  30.0  3
 LPS  Var_26  H31A  C3   O31  C31    55.30  30.0  1
 LPS  Var_27  H32A  C3   O31  C31   -63.67  30.0  1
 LPS  Var_28  H331  C33  C32  C31   -57.20  30.0  3
 LPS  Var_29  H332  C33  C32  C31    59.28  30.0  3
 LPS  Var_30  H341  C34  C33  C32   -55.94  30.0  3
 LPS  Var_31  H342  C34  C33  C32    59.74  30.0  3
 LPS  Var_32  H351  C35  C34  C33   -58.43  30.0  3
 LPS  Var_33  H352  C35  C34  C33    57.26  30.0  3
 LPS  Var_34  H321  C32  C33  C34    58.80  30.0  1
 LPS  Var_35  H322  C32  C33  C34   -57.77  30.0  1
 LPS  Var_36  H361  C36  C35  C34   -55.84  30.0  3
 LPS  Var_37  H362  C36  C35  C34    59.74  30.0  3
 LPS  Var_38  H331  C33  C34  C35    60.14  30.0  2
 LPS  Var_39  H332  C33  C34  C35   -55.69  30.0  2
 LPS  Var_40  H371  C37  C36  C35   -57.90  30.0  3
 LPS  Var_41  H372  C37  C36  C35    57.72  30.0  3
 LPS  Var_42  H341  C34  C35  C36    57.33  30.0  2
 LPS  Var_43  H342  C34  C35  C36   -58.35  30.0  2
 LPS  Var_44  H381  C38  C37  C36   -56.07  30.0  3
 LPS  Var_45  H382  C38  C37  C36    59.50  30.0  3
 LPS  Var_46  H351  C35  C36  C37    59.74  30.0  1
 LPS  Var_47  H352  C35  C36  C37   -55.91  30.0  1
 LPS  Var_48  H391  C39  C38  C37   -57.80  30.0  3
 LPS  Var_49  H392  C39  C38  C37    57.78  30.0  3
 LPS  Var_50  H361  C36  C37  C38    57.72  30.0  2
 LPS  Var_51  H362  C36  C37  C38   -57.91  30.0  2
 LPS  Var_52  H401  C40  C39  C38   -56.77  30.0  3
 LPS  Var_53  H402  C40  C39  C38    58.83  30.0  3
 LPS  Var_54  H371  C37  C38  C39    59.45  30.0  1
 LPS  Var_55  H372  C37  C38  C39   -56.11  30.0  1
 LPS  Var_56  H411  C41  C40  C39   -57.72  30.0  3
 LPS  Var_57  H412  C41  C40  C39    57.84  30.0  3
 LPS  Var_58  H381  C38  C39  C40    57.82  30.0  1
 LPS  Var_59  H382  C38  C39  C40   -57.82  30.0  1
 LPS  Var_60  H421  C42  C41  C40   -57.17  30.0  3
 LPS  Var_61  H422  C42  C41  C40    58.44  30.0  3
 LPS  Var_62  H391  C39  C40  C41    58.76  30.0  1
 LPS  Var_63  H392  C39  C40  C41   -56.76  30.0  1
 LPS  Var_64  H431  C43  C42  C41   -57.67  30.0  3
 LPS  Var_65  H432  C43  C42  C41    57.90  30.0  3
 LPS  Var_66  H401  C40  C41  C42    57.92  30.0  1
 LPS  Var_67  H402  C40  C41  C42   -57.74  30.0  1
 LPS  Var_68  H441  C44  C43  C42   -57.59  30.0  3
 LPS  Var_69  H442  C44  C43  C42    58.03  30.0  3
 LPS  Var_70  H411  C41  C42  C43    58.36  30.0  2
 LPS  Var_71  H412  C41  C42  C43   -57.13  30.0  2
 LPS  Var_72  H451  C45  C44  C43  -179.93  30.0  3
 LPS  Var_73  H452  C45  C44  C43   -59.68  30.0  3
 LPS  Var_74  H453  C45  C44  C43    59.86  30.0  3
 LPS  Var_75  H421  C42  C43  C44    57.97  30.0  1
 LPS  Var_76  H422  C42  C43  C44   -57.70  30.0  1
 LPS  Var_77  H431  C43  C44  C45    57.94  30.0  2
 LPS  Var_78  H432  C43  C44  C45   -57.48  30.0  2

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
 LPS  chir_01  C12  C    N    C11  negativ
 LPS  chir_03  C2   C1   O21  C3   positiv
 LPS  chir_04  C31  O31  O32  C32  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
 LPS  plan-1  OT2  0.020
 LPS  plan-1  C    0.020
 LPS  plan-1  OT1  0.020
 LPS  plan-1  C12  0.020

