# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 13:12:06 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-D-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OC[C@@H](N)C(O)=O)OC(=O)CCCCC
#
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
 PS6  PS6  O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-D-serine  ligand  88  38  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PS6
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
 PS6  O2    O  O2    0  -0.579    4.7413   1.6160   0.2768
 PS6  O1    O  O2    0  -0.571    6.9842   1.2855  -0.4728
 PS6  P     P  P     0   1.470    6.2224   2.0077   0.7233
 PS6  O4    O  O     0  -0.704    6.4958   3.4391   0.9418
 PS6  O3    O  OH1   0  -0.737    6.5430   1.1891   2.0574
 PS6  C2    C  CH2   0  -0.163    3.6296   2.1926   0.9620
 PS6  C3    C  CH1   0  -0.080    2.3958   1.4240   0.5423
 PS6  O11   O  O2    0  -0.468    2.5353   0.0791   0.9935
 PS6  O12   O  O     0  -0.441    2.4369  -0.7920  -1.0702
 PS6  C1    C  C     0   0.610    2.5502  -0.9302   0.1193
 PS6  C4    C  CH2   0  -0.168    1.1600   2.0171   1.1828
 PS6  C5    C  C     0   0.612   -1.1674   1.6552   1.0942
 PS6  O51   O  O     0  -0.448   -1.3468   2.5485   1.8822
 PS6  O52   O  O2    0  -0.461    0.0444   1.2946   0.6737
 PS6  C13   C  CH2   0  -0.591    2.7266  -2.2428   0.8306
 PS6  C14   C  CH2   0  -0.418    2.7339  -3.4486  -0.0948
 PS6  C15   C  CH2   0  -0.410    2.9019  -4.7501   0.6789
 PS6  N     N  NH2   0  -0.771    8.2512   0.5876  -2.8761
 PS6  CA    C  CH1   0  -0.253    8.8942   0.4053  -1.6037
 PS6  CB    C  CH2   0  -0.158    8.4011   1.4396  -0.5960
 PS6  C     C  C     0   0.523   10.4206   0.4521  -1.6679
 PS6  OXT   O  OH1   0  -0.591   10.9785   0.1959  -0.4919
 PS6  O     O  O     0  -0.429   11.0481   0.6806  -2.6690
 PS6  C16   C  CH2   0  -0.420    2.9051  -5.9804  -0.2199
 PS6  C17   C  CH3   0  -0.662    3.0805  -7.2755   0.5605
 PS6  C6    C  CH2   0  -0.584   -2.2442   0.8192   0.4601
 PS6  C7    C  CH2   0  -0.418   -3.6480   1.2248   0.8798
 PS6  C8    C  CH2   0  -0.416   -4.7210   0.4067   0.1725
 PS6  C9    C  CH2   0  -0.413   -6.1291   0.8108   0.5911
 PS6  C10   C  CH2   0  -0.412   -7.2243   0.0331  -0.1271
 PS6  C18   C  CH2   0  -0.412   -8.6264   0.4487   0.3010
 PS6  C19   C  CH2   0  -0.412   -9.7323  -0.3104  -0.4210
 PS6  C20   C  CH2   0  -0.412  -11.1303   0.1134   0.0123
 PS6  C21   C  CH2   0  -0.412  -12.2417  -0.6363  -0.7110
 PS6  C22   C  CH2   0  -0.411  -13.6378  -0.2089  -0.2750
 PS6  C23   C  CH2   0  -0.407  -14.7507  -0.9547  -0.9999
 PS6  C24   C  CH2   0  -0.418  -16.1474  -0.5268  -0.5657
 PS6  C25   C  CH3   0  -0.663  -17.2509  -1.2778  -1.2976
 PS6  HO3   H  HOH1  0   0.496    6.4050   0.2330   2.0157
 PS6  H2    H  HCH2  0   0.252    3.7621   2.1369   2.0463
 PS6  H2A   H  HCH2  0   0.261    3.5174   3.2423   0.6839
 PS6  H3    H  HCH1  0   0.278    2.2997   1.4612  -0.5456
 PS6  H4    H  HCH2  0   0.251    1.2087   1.9376   2.2718
 PS6  H4A   H  HCH2  0   0.254    1.0860   3.0756   0.9222
 PS6  H13   H  HCH2  0   0.273    3.6575  -2.1958   1.4055
 PS6  H13A  H  HCH2  0   0.275    1.9299  -2.3364   1.5752
 PS6  H14   H  HCH2  0   0.225    1.8021  -3.4824  -0.6660
 PS6  H14A  H  HCH2  0   0.225    3.5420  -3.3518  -0.8248
 PS6  H15   H  HCH2  0   0.212    3.8355  -4.7183   1.2520
 PS6  H15A  H  HCH2  0   0.212    2.0971  -4.8445   1.4163
 PS6  HNA   H  HNH2  0   0.361    8.4816  -0.1755  -3.4982
 PS6  HA    H  HCH1  0   0.293    8.6305  -0.5864  -1.2191
 PS6  HB    H  HCH2  0   0.253    8.6318   2.4494  -0.9464
 PS6  HBA   H  HCH2  0   0.256    8.8888   1.2917   0.3691
 PS6  HO    H  HOH1  0   0.485   11.9446   0.2373  -0.5615
 PS6  H16   H  HCH2  0   0.212    1.9698  -6.0153  -0.7873
 PS6  H16A  H  HCH2  0   0.213    3.7058  -5.8853  -0.9594
 PS6  H17   H  HCH3  0   0.227    3.0722  -8.1461  -0.0962
 PS6  H17A  H  HCH3  0   0.216    4.0272  -7.2814   1.1044
 PS6  H17B  H  HCH3  0   0.216    2.2811  -7.4063   1.2927
 PS6  H6    H  HCH2  0   0.274   -2.1327   0.8876  -0.6267
 PS6  H6A   H  HCH2  0   0.276   -2.0553  -0.2301   0.7078
 PS6  H7    H  HCH2  0   0.225   -3.7581   1.1098   1.9615
 PS6  H7A   H  HCH2  0   0.225   -3.8041   2.2850   0.6636
 PS6  H8    H  HCH2  0   0.212   -4.6156   0.5252  -0.9115
 PS6  H8A   H  HCH2  0   0.213   -4.5715  -0.6585   0.3788
 PS6  H9    H  HCH2  0   0.209   -6.2369   0.6750   1.6729
 PS6  H9A   H  HCH2  0   0.208   -6.2652   1.8820   0.4058
 PS6  H10   H  HCH2  0   0.207   -7.1190   0.1720  -1.2089
 PS6  H10A  H  HCH2  0   0.207   -7.0921  -1.0390   0.0552
 PS6  H18   H  HCH2  0   0.206   -8.7322   0.3027   1.3818
 PS6  H18A  H  HCH2  0   0.206   -8.7520   1.5233   0.1280
 PS6  H19   H  HCH2  0   0.206   -9.6278  -0.1641  -1.5019
 PS6  H19A  H  HCH2  0   0.206   -9.6098  -1.3854  -0.2482
 PS6  H20   H  HCH2  0   0.206  -11.2349  -0.0364   1.0927
 PS6  H20A  H  HCH2  0   0.206  -11.2494   1.1896  -0.1559
 PS6  H21   H  HCH2  0   0.206  -12.1377  -0.4860  -1.7914
 PS6  H21A  H  HCH2  0   0.206  -12.1238  -1.7127  -0.5432
 PS6  H22   H  HCH2  0   0.206  -13.7420  -0.3613   0.8051
 PS6  H22A  H  HCH2  0   0.206  -13.7542   0.8680  -0.4406
 PS6  H23   H  HCH2  0   0.205  -14.6459  -0.8034  -2.0802
 PS6  H23A  H  HCH2  0   0.205  -14.6351  -2.0317  -0.8339
 PS6  H24   H  HCH2  0   0.210  -16.2521  -0.6791   0.5131
 PS6  H24A  H  HCH2  0   0.210  -16.2625   0.5489  -0.7313
 PS6  H25   H  HCH3  0   0.226  -18.2409  -0.9568  -0.9721
 PS6  H25A  H  HCH3  0   0.216  -17.1890  -1.1167  -2.3756
 PS6  H25B  H  HCH3  0   0.216  -17.1785  -2.3531  -1.1231
 PS6  HN    H  HNH2  0   0.348    8.5813   1.4333  -3.3250

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
 PS6  P    O2    single  1.596  0.020  1.596
 PS6  O2   C2    single  1.428  0.020  1.428
 PS6  CB   O1    single  1.431  0.020  1.431
 PS6  O1   P     single  1.591  0.020  1.591
 PS6  O4   P     double  1.474  0.020  1.474
 PS6  O3   P     single  1.598  0.020  1.598
 PS6  O3   HO3   single  0.850  0.020  0.980
 PS6  C2   C3    single  1.513  0.020  1.513
 PS6  C2   H2    single  0.970  0.020  1.090
 PS6  C2   H2A   single  0.970  0.020  1.090
 PS6  C3   O11   single  1.425  0.020  1.425
 PS6  C3   C4    single  1.513  0.020  1.513
 PS6  C3   H3    single  0.970  0.020  1.090
 PS6  C1   O11   single  1.335  0.020  1.335
 PS6  O12  C1    double  1.203  0.020  1.203
 PS6  C13  C1    single  1.503  0.020  1.503
 PS6  C4   O52   single  1.423  0.020  1.423
 PS6  C4   H4    single  0.970  0.020  1.090
 PS6  C4   H4A   single  0.970  0.020  1.090
 PS6  O52  C5    single  1.332  0.020  1.332
 PS6  C5   O51   double  1.205  0.020  1.205
 PS6  C5   C6    single  1.503  0.020  1.503
 PS6  C13  C14   single  1.520  0.020  1.520
 PS6  C13  H13   single  0.970  0.020  1.090
 PS6  C13  H13A  single  0.970  0.020  1.090
 PS6  C15  C14   single  1.523  0.020  1.523
 PS6  C14  H14   single  0.970  0.020  1.090
 PS6  C14  H14A  single  0.970  0.020  1.090
 PS6  C15  C16   single  1.524  0.020  1.524
 PS6  C15  H15   single  0.970  0.020  1.090
 PS6  C15  H15A  single  0.970  0.020  1.090
 PS6  N    CA    single  1.437  0.020  1.437
 PS6  N    HN    single  0.890  0.020  1.040
 PS6  N    HNA   single  0.890  0.020  1.040
 PS6  CB   CA    single  1.526  0.020  1.526
 PS6  CA   C     single  1.529  0.020  1.529
 PS6  CA   HA    single  0.970  0.020  1.090
 PS6  CB   HB    single  0.970  0.020  1.090
 PS6  CB   HBA   single  0.970  0.020  1.090
 PS6  O    C     double  1.203  0.020  1.203
 PS6  C    OXT   single  1.327  0.020  1.327
 PS6  OXT  HO    single  0.850  0.020  0.980
 PS6  C17  C16   single  1.522  0.020  1.522
 PS6  C16  H16   single  0.970  0.020  1.090
 PS6  C16  H16A  single  0.970  0.020  1.090
 PS6  C17  H17   single  0.970  0.020  1.090
 PS6  C17  H17A  single  0.970  0.020  1.090
 PS6  C17  H17B  single  0.970  0.020  1.090
 PS6  C6   C7    single  1.520  0.020  1.520
 PS6  C6   H6    single  0.970  0.020  1.090
 PS6  C6   H6A   single  0.970  0.020  1.090
 PS6  C7   C8    single  1.523  0.020  1.523
 PS6  C7   H7    single  0.970  0.020  1.090
 PS6  C7   H7A   single  0.970  0.020  1.090
 PS6  C8   C9    single  1.524  0.020  1.524
 PS6  C8   H8    single  0.970  0.020  1.090
 PS6  C8   H8A   single  0.970  0.020  1.090
 PS6  C9   C10   single  1.523  0.020  1.523
 PS6  C9   H9    single  0.970  0.020  1.090
 PS6  C9   H9A   single  0.970  0.020  1.090
 PS6  C10  C18   single  1.524  0.020  1.524
 PS6  C10  H10   single  0.970  0.020  1.090
 PS6  C10  H10A  single  0.970  0.020  1.090
 PS6  C18  C19   single  1.523  0.020  1.523
 PS6  C18  H18   single  0.970  0.020  1.090
 PS6  C18  H18A  single  0.970  0.020  1.090
 PS6  C19  C20   single  1.524  0.020  1.524
 PS6  C19  H19   single  0.970  0.020  1.090
 PS6  C19  H19A  single  0.970  0.020  1.090
 PS6  C20  C21   single  1.523  0.020  1.523
 PS6  C20  H20   single  0.970  0.020  1.090
 PS6  C20  H20A  single  0.970  0.020  1.090
 PS6  C21  C22   single  1.524  0.020  1.524
 PS6  C21  H21   single  0.970  0.020  1.090
 PS6  C21  H21A  single  0.970  0.020  1.090
 PS6  C22  C23   single  1.523  0.020  1.523
 PS6  C22  H22   single  0.970  0.020  1.090
 PS6  C22  H22A  single  0.970  0.020  1.090
 PS6  C23  C24   single  1.524  0.020  1.524
 PS6  C23  H23   single  0.970  0.020  1.090
 PS6  C23  H23A  single  0.970  0.020  1.090
 PS6  C24  C25   single  1.522  0.020  1.522
 PS6  C24  H24   single  0.970  0.020  1.090
 PS6  C24  H24A  single  0.970  0.020  1.090
 PS6  C25  H25   single  0.970  0.020  1.090
 PS6  C25  H25A  single  0.970  0.020  1.090
 PS6  C25  H25B  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
 PS6  C2    O2   P     119.30  3.000
 PS6  CB    O1   P     119.34  3.000
 PS6  O3    P    O4    109.68  3.000
 PS6  O3    P    O1    107.40  3.000
 PS6  O4    P    O1    117.61  3.000
 PS6  O3    P    O2    107.10  3.000
 PS6  O4    P    O2    116.88  3.000
 PS6  O1    P    O2     97.04  3.000
 PS6  HO3   O3   P     116.23  3.000
 PS6  H2A   C2   H2    108.29  3.000
 PS6  H2A   C2   C3    109.51  3.000
 PS6  H2    C2   C3    110.36  3.000
 PS6  H2A   C2   O2    110.25  3.000
 PS6  H2    C2   O2    111.16  3.000
 PS6  C3    C2   O2    107.27  3.000
 PS6  H3    C3   C4    109.65  3.000
 PS6  H3    C3   O11   110.84  3.000
 PS6  C4    C3   O11   108.41  3.000
 PS6  H3    C3   C2    109.31  3.000
 PS6  C4    C3   C2    110.46  3.000
 PS6  O11   C3   C2    108.16  3.000
 PS6  C1    O11  C3    120.46  3.000
 PS6  C13   C1   O12   125.40  3.000
 PS6  C13   C1   O11   110.58  3.000
 PS6  O12   C1   O11   124.02  3.000
 PS6  H4A   C4   H4    108.13  3.000
 PS6  H4A   C4   O52   110.70  3.000
 PS6  H4    C4   O52   110.75  3.000
 PS6  H4A   C4   C3    109.52  3.000
 PS6  H4    C4   C3    110.91  3.000
 PS6  O52   C4   C3    106.85  3.000
 PS6  C6    C5   O52   111.58  3.000
 PS6  C6    C5   O51   125.56  3.000
 PS6  O52   C5   O51   122.86  3.000
 PS6  C5    O52  C4    117.55  3.000
 PS6  H13A  C13  H13   105.38  3.000
 PS6  H13A  C13  C14   110.48  3.000
 PS6  H13   C13  C14   110.46  3.000
 PS6  H13A  C13  C1    108.13  3.000
 PS6  H13   C13  C1    108.09  3.000
 PS6  C14   C13  C1    113.90  3.000
 PS6  H14A  C14  H14   106.49  3.000
 PS6  H14A  C14  C15   109.46  3.000
 PS6  H14   C14  C15   109.44  3.000
 PS6  H14A  C14  C13   109.87  3.000
 PS6  H14   C14  C13   109.79  3.000
 PS6  C15   C14  C13   111.66  3.000
 PS6  H15A  C15  H15   106.04  3.000
 PS6  H15A  C15  C16   109.21  3.000
 PS6  H15   C15  C16   109.28  3.000
 PS6  H15A  C15  C14   109.54  3.000
 PS6  H15   C15  C14   109.56  3.000
 PS6  C16   C15  C14   112.99  3.000
 PS6  HNA   N    HN    106.45  3.000
 PS6  HNA   N    CA    110.30  3.000
 PS6  HN    N    CA    110.65  3.000
 PS6  HA    CA   C     106.42  3.000
 PS6  HA    CA   CB    107.69  3.000
 PS6  C     CA   CB    109.25  3.000
 PS6  HA    CA   N     108.53  3.000
 PS6  C     CA   N     113.93  3.000
 PS6  CB    CA   N     110.74  3.000
 PS6  HBA   CB   HB    108.31  3.000
 PS6  HBA   CB   CA    110.35  3.000
 PS6  HB    CB   CA    110.25  3.000
 PS6  HBA   CB   O1    110.60  3.000
 PS6  HB    CB   O1    109.64  3.000
 PS6  CA    CB   O1    107.69  3.000
 PS6  O     C    OXT   123.70  3.000
 PS6  OXT   C    CA    112.14  3.000
 PS6  O     C    CA    124.16  3.000
 PS6  HO    OXT  C     110.31  3.000
 PS6  H16A  C16  H16   106.13  3.000
 PS6  H16A  C16  C17   109.64  3.000
 PS6  H16   C16  C17   109.71  3.000
 PS6  H16A  C16  C15   109.27  3.000
 PS6  H16   C16  C15   109.26  3.000
 PS6  C17   C16  C15   112.63  3.000
 PS6  H17B  C17  H17A  107.46  3.000
 PS6  H17B  C17  H17   107.61  3.000
 PS6  H17A  C17  H17   107.60  3.000
 PS6  H17B  C17  C16   111.18  3.000
 PS6  H17A  C17  C16   111.10  3.000
 PS6  H17   C17  C16   111.69  3.000
 PS6  H6A   C6   H6    105.49  3.000
 PS6  H6A   C6   C7    110.65  3.000
 PS6  H6    C6   C7    110.58  3.000
 PS6  H6A   C6   C5    108.30  3.000
 PS6  H6    C6   C5    108.12  3.000
 PS6  C7    C6   C5    113.36  3.000
 PS6  H7A   C7   H7    106.46  3.000
 PS6  H7A   C7   C8    109.17  3.000
 PS6  H7    C7   C8    109.39  3.000
 PS6  H7A   C7   C6    109.63  3.000
 PS6  H7    C7   C6    109.76  3.000
 PS6  C8    C7   C6    112.27  3.000
 PS6  H8A   C8   H8    106.16  3.000
 PS6  H8A   C8   C9    109.41  3.000
 PS6  H8    C8   C9    109.40  3.000
 PS6  H8A   C8   C7    109.79  3.000
 PS6  H8    C8   C7    109.48  3.000
 PS6  C9    C8   C7    112.40  3.000
 PS6  H9A   C9   H9    106.02  3.000
 PS6  H9A   C9   C10   109.28  3.000
 PS6  H9    C9   C10   109.36  3.000
 PS6  H9A   C9   C8    109.13  3.000
 PS6  H9    C9   C8    109.23  3.000
 PS6  C10   C9   C8    113.55  3.000
 PS6  H10A  C10  H10   106.07  3.000
 PS6  H10A  C10  C18   109.34  3.000
 PS6  H10   C10  C18   109.34  3.000
 PS6  H10A  C10  C9    109.54  3.000
 PS6  H10   C10  C9    109.38  3.000
 PS6  C18   C10  C9    112.95  3.000
 PS6  H18A  C18  H18   105.98  3.000
 PS6  H18A  C18  C19   109.31  3.000
 PS6  H18   C18  C19   109.33  3.000
 PS6  H18A  C18  C10   109.18  3.000
 PS6  H18   C18  C10   109.25  3.000
 PS6  C19   C18  C10   113.51  3.000
 PS6  H19A  C19  H19   106.02  3.000
 PS6  H19A  C19  C20   109.31  3.000
 PS6  H19   C19  C20   109.32  3.000
 PS6  H19A  C19  C18   109.45  3.000
 PS6  H19   C19  C18   109.38  3.000
 PS6  C20   C19  C18   113.12  3.000
 PS6  H20A  C20  H20   105.98  3.000
 PS6  H20A  C20  C21   109.34  3.000
 PS6  H20   C20  C21   109.34  3.000
 PS6  H20A  C20  C19   109.23  3.000
 PS6  H20   C20  C19   109.27  3.000
 PS6  C21   C20  C19   113.42  3.000
 PS6  H21A  C21  H21   105.99  3.000
 PS6  H21A  C21  C22   109.28  3.000
 PS6  H21   C21  C22   109.30  3.000
 PS6  H21A  C21  C20   109.41  3.000
 PS6  H21   C21  C20   109.36  3.000
 PS6  C22   C21  C20   113.24  3.000
 PS6  H22A  C22  H22   105.99  3.000
 PS6  H22A  C22  C23   109.37  3.000
 PS6  H22   C22  C23   109.36  3.000
 PS6  H22A  C22  C21   109.26  3.000
 PS6  H22   C22  C21   109.28  3.000
 PS6  C23   C22  C21   113.32  3.000
 PS6  H23A  C23  H23   105.96  3.000
 PS6  H23A  C23  C24   109.24  3.000
 PS6  H23   C23  C24   109.26  3.000
 PS6  H23A  C23  C22   109.39  3.000
 PS6  H23   C23  C22   109.37  3.000
 PS6  C24   C23  C22   113.36  3.000
 PS6  H24A  C24  H24   106.02  3.000
 PS6  H24A  C24  C25   109.63  3.000
 PS6  H24   C24  C25   109.63  3.000
 PS6  H24A  C24  C23   109.22  3.000
 PS6  H24   C24  C23   109.23  3.000
 PS6  C25   C24  C23   112.88  3.000
 PS6  H25B  C25  H25A  107.43  3.000
 PS6  H25B  C25  H25   107.60  3.000
 PS6  H25A  C25  H25   107.62  3.000
 PS6  H25B  C25  C24   111.16  3.000
 PS6  H25A  C25  C24   111.15  3.000
 PS6  H25   C25  C24   111.67  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
 PS6  CONST_01  HO   OXT  C    CA    180.00   0.0  0
 PS6  Var_01    C3   C2   O2   P    -167.79  30.0  3
 PS6  Var_02    CA   CB   O1   P     167.16  30.0  1
 PS6  Var_03    O12  C1   O11  C3     -0.83  30.0  1
 PS6  Var_04    C14  C13  C1   O11   179.15  30.0  1
 PS6  Var_05    C15  C14  C13  C1   -179.46  30.0  3
 PS6  Var_06    O51  C5   O52  C4     -0.51  30.0  3
 PS6  Var_07    C8   C7   C6   C5    177.26  30.0  3
 PS6  Var_08    C7   C6   C5   O51     1.48  30.0  3
 PS6  Var_09    C16  C15  C14  C13   179.66  30.0  1
 PS6  Var_10    C17  C16  C15  C14   179.71  30.0  3
 PS6  Var_11    C9   C8   C7   C6    180.00  30.0  3
 PS6  Var_12    C10  C9   C8   C7    178.53  30.0  3
 PS6  Var_13    C18  C10  C9   C8   -179.96  30.0  3
 PS6  Var_14    C19  C18  C10  C9    179.36  30.0  3
 PS6  Var_15    C20  C19  C18  C10  -179.92  30.0  3
 PS6  Var_16    C21  C20  C19  C18   179.69  30.0  3
 PS6  Var_17    C22  C21  C20  C19  -179.98  30.0  3
 PS6  Var_18    C23  C22  C21  C20   179.84  30.0  3
 PS6  Var_19    C24  C23  C22  C21  -179.93  30.0  3
 PS6  Var_20    C25  C24  C23  C22   179.95  30.0  3
 PS6  Var_21    H4   C4   O52  C5     59.71  30.0  1
 PS6  Var_22    H17  C17  C16  C15   179.52  30.0  3
 PS6  Var_23    H25  C25  C24  C23   179.99  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
 PS6  chir_02  C3  C2  O11  C4  negativ
 PS6  chir_03  CA  N   CB   C   positiv
 PS6  chir_04  P   O1  O4   O3  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
 PS6  plan-1  CA   0.020
 PS6  plan-1  C    0.020
 PS6  plan-1  OXT  0.020
 PS6  plan-1  O    0.020
 PS6  plan-1  HO   0.020
 PS6  plan-2  O11  0.020
 PS6  plan-2  O12  0.020
 PS6  plan-2  C1   0.020
 PS6  plan-2  C13  0.020
 PS6  plan-3  C5   0.020
 PS6  plan-3  O51  0.020
 PS6  plan-3  O52  0.020
 PS6  plan-3  C6   0.020

