# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug 17 15:56:56 2020
#
#   Final geometry file: /net/cci/nigel/work/qm/PBEh-3c.None.CPCM/p/P5S.cif
#   Ligand name: O-[(R)-{[(2R)-2,3-bis(octadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
#
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
P5S        P5S 'O-[(R)-{[(2R)-2,3-bis(octadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine' ligand 134 54 .
2020-08-17 2020-08-17
;
CIF prepared directly in eLBOW
;
#
data_comp_P5S
#
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
P5S         C      C   C      0   0.381   -5.5040   -6.2431   -1.4888
P5S         N      N   NH2    0  -0.764   -4.8980   -4.4382    0.1904
P5S         O      O   O      0  -0.606   -6.4958   -6.4871   -0.7738
P5S         C1     C   CH2    0  -0.189    0.1436   -3.7135   -2.3274
P5S         C2     C   CH1    0  -0.043    1.2668   -4.3175   -1.5158
P5S         C3     C   CH2    0  -0.180    0.8378   -5.2596   -0.4035
P5S         CA     C   CH1    0  -0.259   -4.4674   -5.2209   -0.9522
P5S         CB     C   CH2    0  -0.128   -3.1829   -5.9773   -0.6307
P5S         OG     O   O2     0  -0.615   -2.1219   -5.0938   -0.3245
P5S         P12    P   P      0   1.373   -1.3397   -5.1273    1.1114
P5S         O13    O   O      0  -0.787   -1.8295   -4.0632    2.0408
P5S         O15    O   OP    -1  -0.812   -1.2355   -6.5518    1.5749
P5S         O16    O   O2     0  -0.610    0.1233   -4.5853    0.6008
P5S         C17    C   C      0   0.628   -1.8882   -2.5987   -1.9315
P5S         O18    O   O      0  -0.470   -2.3004   -2.9328   -3.0168
P5S         C20    C   CH2    0  -0.606   -2.6877   -1.8594   -0.8969
P5S         C21    C   CH2    0  -0.417   -4.0181   -1.3491   -1.4224
P5S         C22    C   CH2    0  -0.420   -4.8514   -0.6716   -0.3410
P5S         C23    C   CH2    0  -0.412   -6.2107   -0.2295   -0.8654
P5S         C24    C   CH2    0  -0.412   -7.0701    0.5169    0.1476
P5S         C25    C   CH2    0  -0.411   -8.4174    0.9211   -0.4381
P5S         C26    C   CH2    0  -0.413   -9.3040    1.7309    0.4989
P5S         C27    C   CH2    0  -0.411  -10.6285    2.1091   -0.1536
P5S         C28    C   CH2    0  -0.413  -11.5456    2.9549    0.7194
P5S         C29    C   CH2    0  -0.411  -12.8489    3.3109    0.0139
P5S         C30    C   CH2    0  -0.413  -13.7933    4.1700    0.8441
P5S         C31    C   CH2    0  -0.411  -15.0828    4.5069    0.1050
P5S         C32    C   CH2    0  -0.412  -16.0463    5.3683    0.9107
P5S         C33    C   CH2    0  -0.411  -17.3300    5.6904    0.1551
P5S         C34    C   CH2    0  -0.407  -18.3033    6.5505    0.9503
P5S         C35    C   CH2    0  -0.419  -19.5889    6.8625    0.1932
P5S         C36    C   CH3    0  -0.663  -20.5544    7.7213    0.9977
P5S         O37    O   O2     0  -0.467    2.0620   -3.2371   -1.0085
P5S         C38    C   C      0   0.612    3.3716   -3.4187   -0.8585
P5S         C39    C   CH2    0  -0.584    4.0502   -2.1742   -0.3537
P5S         C40    C   CH2    0  -0.418    5.5631   -2.2172   -0.5036
P5S         C41    C   CH2    0  -0.416    6.2318   -0.9272   -0.0461
P5S         C42    C   CH2    0  -0.412    7.7420   -0.9628   -0.2454
P5S         C43    C   CH2    0  -0.413    8.4482    0.3262    0.1541
P5S         C44    C   CH2    0  -0.412    9.9512    0.2701   -0.0910
P5S         C45    C   CH2    0  -0.413   10.6822    1.5583    0.2639
P5S         C46    C   CH2    0  -0.412   12.1794    1.4827   -0.0097
P5S         O47    O   O      0  -0.453    3.9323   -4.4591   -1.0976
P5S         C48    C   CH2    0  -0.412   12.9274    2.7683    0.3182
P5S         C49    C   CH2    0  -0.412   14.4206    2.6787    0.0285
P5S         C50    C   CH2    0  -0.412   15.1796    3.9612    0.3431
P5S         C51    C   CH2    0  -0.412   16.6705    3.8631    0.0449
P5S         C52    C   CH2    0  -0.412   17.4359    5.1431    0.3540
P5S         C53    C   CH2    0  -0.411   18.9255    5.0405    0.0513
P5S         C54    C   CH2    0  -0.406   19.6942    6.3188    0.3599
P5S         C55    C   CH2    0  -0.419   21.1834    6.2160    0.0543
P5S         C56    C   CH3    0  -0.662   21.9423    7.4979    0.3672
P5S         OXT    O   OC    -1  -0.622   -5.2430   -6.7582   -2.5963
P5S         HN     H   HNH2   0   0.332   -5.5923   -3.7689   -0.1167
P5S         HNA    H   HNH2   0   0.319   -5.4010   -5.0532    0.8208
P5S         H1     H   HCH2   0   0.248    0.5579   -3.1522   -3.1697
P5S         H1A    H   HCH2   0   0.243   -0.4517   -4.5316   -2.7364
P5S         H2     H   HCH1   0   0.262    1.8543   -4.9124   -2.2226
P5S         H3     H   HCH2   0   0.222    0.2636   -6.0682   -0.8674
P5S         H3A    H   HCH2   0   0.231    1.7292   -5.7230    0.0305
P5S         HA     H   HCH1   0   0.224   -4.2396   -4.5261   -1.7670
P5S         HB     H   HCH2   0   0.193   -3.3648   -6.6804    0.1898
P5S         HBA    H   HCH2   0   0.202   -2.8938   -6.5700   -1.5017
P5S         H20    H   HCH2   0   0.310   -2.8548   -2.5555   -0.0682
P5S        H20A    H   HCH2   0   0.252   -2.0860   -1.0383   -0.4952
P5S         H21    H   HCH2   0   0.218   -3.8586   -0.6467   -2.2460
P5S        H21A    H   HCH2   0   0.218   -4.5899   -2.1823   -1.8399
P5S         H22    H   HCH2   0   0.211   -4.9845   -1.3650    0.4961
P5S        H22A    H   HCH2   0   0.210   -4.3090    0.1927    0.0577
P5S         H23    H   HCH2   0   0.206   -6.0672    0.4095   -1.7439
P5S        H23A    H   HCH2   0   0.207   -6.7581   -1.1095   -1.2225
P5S         H24    H   HCH2   0   0.207   -7.2234   -0.1071    1.0347
P5S        H24A    H   HCH2   0   0.206   -6.5362    1.4097    0.4920
P5S         H25    H   HCH2   0   0.205   -8.2472    1.5001   -1.3530
P5S        H25A    H   HCH2   0   0.207   -8.9551    0.0196   -0.7533
P5S         H26    H   HCH2   0   0.207   -9.4937    1.1618    1.4155
P5S        H26A    H   HCH2   0   0.206   -8.7761    2.6394    0.8097
P5S         H27    H   HCH2   0   0.205  -10.4238    2.6490   -1.0852
P5S        H27A    H   HCH2   0   0.206  -11.1554    1.1949   -0.4499
P5S         H28    H   HCH2   0   0.206  -11.7671    2.4197    1.6494
P5S        H28A    H   HCH2   0   0.206  -11.0270    3.8738    1.0150
P5S         H29    H   HCH2   0   0.206  -12.6179    3.8318   -0.9222
P5S        H29A    H   HCH2   0   0.206  -13.3630    2.3879   -0.2775
P5S         H30    H   HCH2   0   0.206  -14.0337    3.6517    1.7789
P5S        H30A    H   HCH2   0   0.206  -13.2861    5.0971    1.1342
P5S         H31    H   HCH2   0   0.206  -14.8375    5.0194   -0.8320
P5S        H31A    H   HCH2   0   0.206  -15.5851    3.5770   -0.1850
P5S         H32    H   HCH2   0   0.206  -16.2949    4.8579    1.8478
P5S        H32A    H   HCH2   0   0.206  -15.5491    6.3016    1.1982
P5S         H33    H   HCH2   0   0.206  -17.0799    6.1991   -0.7827
P5S        H33A    H   HCH2   0   0.206  -17.8239    4.7555   -0.1330
P5S         H34    H   HCH2   0   0.205  -18.5514    6.0443    1.8901
P5S        H34A    H   HCH2   0   0.206  -17.8131    7.4886    1.2343
P5S         H35    H   HCH2   0   0.210  -19.3415    7.3684   -0.7453
P5S        H35A    H   HCH2   0   0.210  -20.0776    5.9248   -0.0895
P5S         H36    H   HCH3   0   0.226  -21.4716    7.9247    0.4439
P5S        H36A    H   HCH3   0   0.216  -20.8338    7.2286    1.9309
P5S        H36B    H   HCH3   0   0.216  -20.1040    8.6814    1.2568
P5S         H39    H   HCH2   0   0.266    3.6340   -1.3070   -0.8731
P5S        H39A    H   HCH2   0   0.278    3.7729   -2.0481    0.6991
P5S         H40    H   HCH2   0   0.225    5.9708   -3.0579    0.0632
P5S        H40A    H   HCH2   0   0.223    5.8199   -2.3994   -1.5513
P5S         H41    H   HCH2   0   0.212    5.8113   -0.0806   -0.6000
P5S        H41A    H   HCH2   0   0.213    6.0033   -0.7438    1.0094
P5S         H42    H   HCH2   0   0.209    8.1635   -1.7992    0.3232
P5S        H42A    H   HCH2   0   0.208    7.9566   -1.1773   -1.2984
P5S         H43    H   HCH2   0   0.207    8.0190    1.1641   -0.4067
P5S        H43A    H   HCH2   0   0.208    8.2572    0.5400    1.2115
P5S         H44    H   HCH2   0   0.207   10.3809   -0.5602    0.4809
P5S        H44A    H   HCH2   0   0.206   10.1319    0.0323   -1.1454
P5S         H45    H   HCH2   0   0.206   10.2500    2.3897   -0.3043
P5S        H45A    H   HCH2   0   0.207   10.5165    1.7962    1.3205
P5S         H46    H   HCH2   0   0.206   12.6113    0.6552    0.5645
P5S        H46A    H   HCH2   0   0.206   12.3386    1.2306   -1.0643
P5S         H48    H   HCH2   0   0.206   12.4949    3.5967   -0.2541
P5S        H48A    H   HCH2   0   0.206   12.7768    3.0204    1.3738
P5S         H49    H   HCH2   0   0.206   14.8524    1.8515    0.6032
P5S        H49A    H   HCH2   0   0.206   14.5676    2.4199   -1.0261
P5S         H50    H   HCH2   0   0.206   14.7478    4.7892   -0.2305
P5S        H50A    H   HCH2   0   0.206   15.0374    4.2199    1.3983
P5S         H51    H   HCH2   0   0.206   17.1015    3.0350    0.6189
P5S        H51A    H   HCH2   0   0.206   16.8109    3.6019   -1.0101
P5S         H52    H   HCH2   0   0.206   17.0048    5.9717   -0.2191
P5S        H52A    H   HCH2   0   0.206   17.2981    5.4038    1.4094
P5S         H53    H   HCH2   0   0.206   19.3559    4.2110    0.6238
P5S        H53A    H   HCH2   0   0.206   19.0626    4.7799   -1.0042
P5S         H54    H   HCH2   0   0.205   19.2634    7.1493   -0.2110
P5S        H54A    H   HCH2   0   0.205   19.5595    6.5787    1.4160
P5S         H55    H   HCH2   0   0.210   21.6124    5.3861    0.6247
P5S        H55A    H   HCH2   0   0.210   21.3177    5.9577   -1.0007
P5S         H56    H   HCH3   0   0.225   23.0030    7.4060    0.1304
P5S        H56A    H   HCH3   0   0.215   21.5472    8.3391   -0.2059
P5S        H56B    H   HCH3   0   0.215   21.8612    7.7560    1.4250
P5S         O19    O   O2     0  -0.451   -0.6511   -2.8538   -1.5203
#
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
P5S   CA      C     single        1.552 0.020     1.552
P5S   O       C     deloc         1.247 0.020     1.247
P5S   C       OXT   deloc         1.249 0.020     1.249
P5S   CA      N     single        1.450 0.020     1.450
P5S   N       HN    single        0.890 0.020     1.040
P5S   N       HNA   single        0.890 0.020     1.040
P5S   O19     C1    single        1.422 0.020     1.422
P5S   C1      C2    single        1.512 0.020     1.512
P5S   C1      H1    single        0.970 0.020     1.090
P5S   C1      H1A   single        0.970 0.020     1.090
P5S   C2      O37   single        1.434 0.020     1.434
P5S   C2      C3    single        1.519 0.020     1.519
P5S   C2      H2    single        0.970 0.020     1.090
P5S   O16     C3    single        1.405 0.020     1.405
P5S   C3      H3    single        0.970 0.020     1.090
P5S   C3      H3A   single        0.970 0.020     1.090
P5S   CB      CA    single        1.525 0.020     1.525
P5S   CA      HA    single        0.970 0.020     1.090
P5S   CB      OG    single        1.414 0.020     1.414
P5S   CB      HB    single        0.970 0.020     1.090
P5S   CB      HBA   single        0.970 0.020     1.090
P5S   P12     OG    single        1.635 0.020     1.635
P5S   O16     P12   single        1.642 0.020     1.642
P5S   O13     P12   deloc         1.495 0.020     1.495
P5S   P12     O15   deloc         1.502 0.020     1.502
P5S   C20     C17   single        1.502 0.020     1.502
P5S   O19     C17   single        1.328 0.020     1.328
P5S   C17     O18   double        1.208 0.020     1.208
P5S   C21     C20   single        1.519 0.020     1.519
P5S   C20     H20   single        0.970 0.020     1.090
P5S   C20    H20A   single        0.970 0.020     1.090
P5S   C21     C22   single        1.524 0.020     1.524
P5S   C21     H21   single        0.970 0.020     1.090
P5S   C21    H21A   single        0.970 0.020     1.090
P5S   C23     C22   single        1.523 0.020     1.523
P5S   C22     H22   single        0.970 0.020     1.090
P5S   C22    H22A   single        0.970 0.020     1.090
P5S   C24     C23   single        1.524 0.020     1.524
P5S   C23     H23   single        0.970 0.020     1.090
P5S   C23    H23A   single        0.970 0.020     1.090
P5S   C25     C24   single        1.524 0.020     1.524
P5S   C24     H24   single        0.970 0.020     1.090
P5S   C24    H24A   single        0.970 0.020     1.090
P5S   C26     C25   single        1.523 0.020     1.523
P5S   C25     H25   single        0.970 0.020     1.090
P5S   C25    H25A   single        0.970 0.020     1.090
P5S   C26     C27   single        1.524 0.020     1.524
P5S   C26     H26   single        0.970 0.020     1.090
P5S   C26    H26A   single        0.970 0.020     1.090
P5S   C27     C28   single        1.523 0.020     1.523
P5S   C27     H27   single        0.970 0.020     1.090
P5S   C27    H27A   single        0.970 0.020     1.090
P5S   C29     C28   single        1.524 0.020     1.524
P5S   C28     H28   single        0.970 0.020     1.090
P5S   C28    H28A   single        0.970 0.020     1.090
P5S   C30     C29   single        1.523 0.020     1.523
P5S   C29     H29   single        0.970 0.020     1.090
P5S   C29    H29A   single        0.970 0.020     1.090
P5S   C31     C30   single        1.524 0.020     1.524
P5S   C30     H30   single        0.970 0.020     1.090
P5S   C30    H30A   single        0.970 0.020     1.090
P5S   C31     C32   single        1.523 0.020     1.523
P5S   C31     H31   single        0.970 0.020     1.090
P5S   C31    H31A   single        0.970 0.020     1.090
P5S   C33     C32   single        1.524 0.020     1.524
P5S   C32     H32   single        0.970 0.020     1.090
P5S   C32    H32A   single        0.970 0.020     1.090
P5S   C33     C34   single        1.523 0.020     1.523
P5S   C33     H33   single        0.970 0.020     1.090
P5S   C33    H33A   single        0.970 0.020     1.090
P5S   C35     C34   single        1.524 0.020     1.524
P5S   C34     H34   single        0.970 0.020     1.090
P5S   C34    H34A   single        0.970 0.020     1.090
P5S   C36     C35   single        1.522 0.020     1.522
P5S   C35     H35   single        0.970 0.020     1.090
P5S   C35    H35A   single        0.970 0.020     1.090
P5S   C36     H36   single        0.970 0.020     1.090
P5S   C36    H36A   single        0.970 0.020     1.090
P5S   C36    H36B   single        0.970 0.020     1.090
P5S   C38     O37   single        1.331 0.020     1.331
P5S   O47     C38   double        1.206 0.020     1.206
P5S   C38     C39   single        1.505 0.020     1.505
P5S   C40     C39   single        1.521 0.020     1.521
P5S   C39     H39   single        0.970 0.020     1.090
P5S   C39    H39A   single        0.970 0.020     1.090
P5S   C41     C40   single        1.523 0.020     1.523
P5S   C40     H40   single        0.970 0.020     1.090
P5S   C40    H40A   single        0.970 0.020     1.090
P5S   C42     C41   single        1.524 0.020     1.524
P5S   C41     H41   single        0.970 0.020     1.090
P5S   C41    H41A   single        0.970 0.020     1.090
P5S   C43     C42   single        1.523 0.020     1.523
P5S   C42     H42   single        0.970 0.020     1.090
P5S   C42    H42A   single        0.970 0.020     1.090
P5S   C43     C44   single        1.524 0.020     1.524
P5S   C43     H43   single        0.970 0.020     1.090
P5S   C43    H43A   single        0.970 0.020     1.090
P5S   C44     C45   single        1.523 0.020     1.523
P5S   C44     H44   single        0.970 0.020     1.090
P5S   C44    H44A   single        0.970 0.020     1.090
P5S   C45     C46   single        1.524 0.020     1.524
P5S   C45     H45   single        0.970 0.020     1.090
P5S   C45    H45A   single        0.970 0.020     1.090
P5S   C46     C48   single        1.523 0.020     1.523
P5S   C46     H46   single        0.970 0.020     1.090
P5S   C46    H46A   single        0.970 0.020     1.090
P5S   C48     C49   single        1.524 0.020     1.524
P5S   C48     H48   single        0.970 0.020     1.090
P5S   C48    H48A   single        0.970 0.020     1.090
P5S   C49     C50   single        1.523 0.020     1.523
P5S   C49     H49   single        0.970 0.020     1.090
P5S   C49    H49A   single        0.970 0.020     1.090
P5S   C50     C51   single        1.524 0.020     1.524
P5S   C50     H50   single        0.970 0.020     1.090
P5S   C50    H50A   single        0.970 0.020     1.090
P5S   C51     C52   single        1.523 0.020     1.523
P5S   C51     H51   single        0.970 0.020     1.090
P5S   C51    H51A   single        0.970 0.020     1.090
P5S   C53     C52   single        1.524 0.020     1.524
P5S   C52     H52   single        0.970 0.020     1.090
P5S   C52    H52A   single        0.970 0.020     1.090
P5S   C53     C54   single        1.523 0.020     1.523
P5S   C53     H53   single        0.970 0.020     1.090
P5S   C53    H53A   single        0.970 0.020     1.090
P5S   C55     C54   single        1.524 0.020     1.524
P5S   C54     H54   single        0.970 0.020     1.090
P5S   C54    H54A   single        0.970 0.020     1.090
P5S   C55     C56   single        1.522 0.020     1.522
P5S   C55     H55   single        0.970 0.020     1.090
P5S   C55    H55A   single        0.970 0.020     1.090
P5S   C56     H56   single        0.970 0.020     1.090
P5S   C56    H56A   single        0.970 0.020     1.090
P5S   C56    H56B   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
P5S   OXT     C       CA          116.02 3.000
P5S   OXT     C       O           126.44 3.000
P5S   CA      C       O           117.52 3.000
P5S   HNA     N       HN          104.44 3.000
P5S   HNA     N       CA          108.04 3.000
P5S   HN      N       CA          108.75 3.000
P5S   H1A     C1      H1          107.62 3.000
P5S   H1A     C1      O19         111.17 3.000
P5S   H1      C1      O19         109.79 3.000
P5S   H1A     C1      C2          107.88 3.000
P5S   H1      C1      C2          109.70 3.000
P5S   O19     C1      C2          110.61 3.000
P5S   H2      C2      O37         109.89 3.000
P5S   H2      C2      C3          106.69 3.000
P5S   O37     C2      C3          111.39 3.000
P5S   H2      C2      C1          105.62 3.000
P5S   C3      C2      C1          115.53 3.000
P5S   O37     C2      C1          107.51 3.000
P5S   H3A     C3      H3          106.41 3.000
P5S   H3A     C3      O16         109.51 3.000
P5S   H3      C3      O16         112.99 3.000
P5S   H3A     C3      C2          108.84 3.000
P5S   H3      C3      C2          107.21 3.000
P5S   O16     C3      C2          111.67 3.000
P5S   HA      CA      CB          107.24 3.000
P5S   HA      CA      N           107.80 3.000
P5S   CB      CA      N           110.59 3.000
P5S   HA      CA      C           107.44 3.000
P5S   CB      CA      C           107.99 3.000
P5S   N       CA      C           115.44 3.000
P5S   HBA     CB      HB          107.03 3.000
P5S   HBA     CB      OG          108.24 3.000
P5S   HB      CB      OG          111.30 3.000
P5S   HBA     CB      CA          108.90 3.000
P5S   HB      CB      CA          109.65 3.000
P5S   OG      CB      CA          111.57 3.000
P5S   P12     OG      CB          122.42 3.000
P5S   O16     P12     O15         110.33 3.000
P5S   O15     P12     O13         120.39 3.000
P5S   O16     P12     O13         104.49 3.000
P5S   O15     P12     OG          108.88 3.000
P5S   O13     P12     OG          111.99 3.000
P5S   O16     P12     OG           98.42 3.000
P5S   P12     O16     C3          121.14 3.000
P5S   C20     C17     O19         112.15 3.000
P5S   O19     C17     O18         122.87 3.000
P5S   C20     C17     O18         124.98 3.000
P5S  H20A     C20     H20         106.44 3.000
P5S  H20A     C20     C21         110.89 3.000
P5S   H20     C20     C21         109.98 3.000
P5S  H20A     C20     C17         109.24 3.000
P5S   H20     C20     C17         106.83 3.000
P5S   C21     C20     C17         113.16 3.000
P5S  H21A     C21     H21         106.14 3.000
P5S  H21A     C21     C22         108.89 3.000
P5S   H21     C21     C22         109.17 3.000
P5S  H21A     C21     C20         109.52 3.000
P5S   H21     C21     C20         110.39 3.000
P5S   C22     C21     C20         112.51 3.000
P5S  H22A     C22     H22         106.35 3.000
P5S  H22A     C22     C23         109.77 3.000
P5S   H22     C22     C23         109.79 3.000
P5S  H22A     C22     C21         109.77 3.000
P5S   H22     C22     C21         109.11 3.000
P5S   C23     C22     C21         111.89 3.000
P5S  H23A     C23     H23         105.81 3.000
P5S  H23A     C23     C24         109.16 3.000
P5S   H23     C23     C24         108.74 3.000
P5S  H23A     C23     C22         108.96 3.000
P5S   H23     C23     C22         109.18 3.000
P5S   C24     C23     C22         114.63 3.000
P5S  H24A     C24     H24         106.13 3.000
P5S  H24A     C24     C25         109.60 3.000
P5S   H24     C24     C25         109.80 3.000
P5S  H24A     C24     C23         109.47 3.000
P5S   H24     C24     C23         109.77 3.000
P5S   C25     C24     C23         111.91 3.000
P5S  H25A     C25     H25         105.70 3.000
P5S  H25A     C25     C26         109.19 3.000
P5S   H25     C25     C26         108.85 3.000
P5S  H25A     C25     C24         109.04 3.000
P5S   H25     C25     C24         108.89 3.000
P5S   C26     C25     C24         114.79 3.000
P5S  H26A     C26     H26         106.07 3.000
P5S  H26A     C26     C27         109.53 3.000
P5S   H26     C26     C27         109.67 3.000
P5S  H26A     C26     C25         109.57 3.000
P5S   H26     C26     C25         109.84 3.000
P5S   C27     C26     C25         111.99 3.000
P5S  H27A     C27     H27         105.72 3.000
P5S  H27A     C27     C28         109.19 3.000
P5S   H27     C27     C28         109.04 3.000
P5S  H27A     C27     C26         109.06 3.000
P5S   H27     C27     C26         108.89 3.000
P5S   C28     C27     C26         114.57 3.000
P5S  H28A     C28     H28         106.04 3.000
P5S  H28A     C28     C29         109.49 3.000
P5S   H28     C28     C29         109.52 3.000
P5S  H28A     C28     C27         109.60 3.000
P5S   H28     C28     C27         109.70 3.000
P5S   C29     C28     C27         112.29 3.000
P5S  H29A     C29     H29         105.79 3.000
P5S  H29A     C29     C30         109.22 3.000
P5S   H29     C29     C30         109.16 3.000
P5S  H29A     C29     C28         109.12 3.000
P5S   H29     C29     C28         109.04 3.000
P5S   C30     C29     C28         114.19 3.000
P5S  H30A     C30     H30         106.02 3.000
P5S  H30A     C30     C31         109.45 3.000
P5S   H30     C30     C31         109.43 3.000
P5S  H30A     C30     C29         109.54 3.000
P5S   H30     C30     C29         109.53 3.000
P5S   C31     C30     C29         112.65 3.000
P5S  H31A     C31     H31         105.85 3.000
P5S  H31A     C31     C32         109.26 3.000
P5S   H31     C31     C32         109.24 3.000
P5S  H31A     C31     C30         109.18 3.000
P5S   H31     C31     C30         109.19 3.000
P5S   C32     C31     C30         113.81 3.000
P5S  H32A     C32     H32         105.98 3.000
P5S  H32A     C32     C33         109.40 3.000
P5S   H32     C32     C33         109.35 3.000
P5S  H32A     C32     C31         109.48 3.000
P5S   H32     C32     C31         109.42 3.000
P5S   C33     C32     C31         112.96 3.000
P5S  H33A     C33     H33         105.90 3.000
P5S  H33A     C33     C34         109.33 3.000
P5S   H33     C33     C34         109.30 3.000
P5S  H33A     C33     C32         109.25 3.000
P5S   H33     C33     C32         109.28 3.000
P5S   C34     C33     C32         113.50 3.000
P5S  H34A     C34     H34         105.93 3.000
P5S  H34A     C34     C35         109.32 3.000
P5S   H34     C34     C35         109.24 3.000
P5S  H34A     C34     C33         109.44 3.000
P5S   H34     C34     C33         109.36 3.000
P5S   C35     C34     C33         113.28 3.000
P5S  H35A     C35     H35         105.99 3.000
P5S  H35A     C35     C36         109.67 3.000
P5S   H35     C35     C36         109.62 3.000
P5S  H35A     C35     C34         109.24 3.000
P5S   H35     C35     C34         109.26 3.000
P5S   C36     C35     C34         112.83 3.000
P5S  H36B     C36    H36A         107.44 3.000
P5S  H36B     C36     H36         107.67 3.000
P5S  H36A     C36     H36         107.64 3.000
P5S  H36B     C36     C35         111.10 3.000
P5S  H36A     C36     C35         111.07 3.000
P5S   H36     C36     C35         111.73 3.000
P5S   C38     O37     C2          118.87 3.000
P5S   O47     C38     C39         124.78 3.000
P5S   C39     C38     O37         111.64 3.000
P5S   O47     C38     O37         123.58 3.000
P5S  H39A     C39     H39         105.59 3.000
P5S  H39A     C39     C40         110.46 3.000
P5S   H39     C39     C40         110.75 3.000
P5S  H39A     C39     C38         107.66 3.000
P5S   H39     C39     C38         108.97 3.000
P5S   C40     C39     C38         113.09 3.000
P5S  H40A     C40     H40         106.32 3.000
P5S  H40A     C40     C41         109.00 3.000
P5S   H40     C40     C41         109.39 3.000
P5S  H40A     C40     C39         109.43 3.000
P5S   H40     C40     C39         109.98 3.000
P5S   C41     C40     C39         112.53 3.000
P5S  H41A     C41     H41         106.12 3.000
P5S  H41A     C41     C42         109.68 3.000
P5S   H41     C41     C42         109.41 3.000
P5S  H41A     C41     C40         109.85 3.000
P5S   H41     C41     C40         109.51 3.000
P5S   C42     C41     C40         112.09 3.000
P5S  H42A     C42     H42         105.90 3.000
P5S  H42A     C42     C43         109.08 3.000
P5S   H42     C42     C43         109.36 3.000
P5S  H42A     C42     C41         108.93 3.000
P5S   H42     C42     C41         109.34 3.000
P5S   C43     C42     C41         113.92 3.000
P5S  H43A     C43     H43         106.05 3.000
P5S  H43A     C43     C44         109.53 3.000
P5S   H43     C43     C44         109.40 3.000
P5S  H43A     C43     C42         109.72 3.000
P5S   H43     C43     C42         109.35 3.000
P5S   C44     C43     C42         112.58 3.000
P5S  H44A     C44     H44         105.84 3.000
P5S  H44A     C44     C45         109.18 3.000
P5S   H44     C44     C45         109.33 3.000
P5S  H44A     C44     C43         108.99 3.000
P5S   H44     C44     C43         109.31 3.000
P5S   C45     C44     C43         113.88 3.000
P5S  H45A     C45     H45         106.00 3.000
P5S  H45A     C45     C46         109.42 3.000
P5S   H45     C45     C46         109.39 3.000
P5S  H45A     C45     C44         109.62 3.000
P5S   H45     C45     C44         109.36 3.000
P5S   C46     C45     C44         112.81 3.000
P5S  H46A     C46     H46         105.86 3.000
P5S  H46A     C46     C48         109.27 3.000
P5S   H46     C46     C48         109.33 3.000
P5S  H46A     C46     C45         109.08 3.000
P5S   H46     C46     C45         109.30 3.000
P5S   C48     C46     C45         113.70 3.000
P5S  H48A     C48     H48         105.96 3.000
P5S  H48A     C48     C49         109.35 3.000
P5S   H48     C48     C49         109.39 3.000
P5S  H48A     C48     C46         109.52 3.000
P5S   H48     C48     C46         109.38 3.000
P5S   C49     C48     C46         113.00 3.000
P5S  H49A     C49     H49         105.88 3.000
P5S  H49A     C49     C50         109.32 3.000
P5S   H49     C49     C50         109.32 3.000
P5S  H49A     C49     C48         109.17 3.000
P5S   H49     C49     C48         109.32 3.000
P5S   C50     C49     C48         113.55 3.000
P5S  H50A     C50     H50         105.93 3.000
P5S  H50A     C50     C51         109.31 3.000
P5S   H50     C50     C51         109.38 3.000
P5S  H50A     C50     C49         109.45 3.000
P5S   H50     C50     C49         109.37 3.000
P5S   C51     C50     C49         113.14 3.000
P5S  H51A     C51     H51         105.89 3.000
P5S  H51A     C51     C52         109.35 3.000
P5S   H51     C51     C52         109.34 3.000
P5S  H51A     C51     C50         109.22 3.000
P5S   H51     C51     C50         109.33 3.000
P5S   C52     C51     C50         113.45 3.000
P5S  H52A     C52     H52         105.92 3.000
P5S  H52A     C52     C53         109.29 3.000
P5S   H52     C52     C53         109.37 3.000
P5S  H52A     C52     C51         109.40 3.000
P5S   H52     C52     C51         109.37 3.000
P5S   C53     C52     C51         113.23 3.000
P5S  H53A     C53     H53         105.90 3.000
P5S  H53A     C53     C54         109.36 3.000
P5S   H53     C53     C54         109.34 3.000
P5S  H53A     C53     C52         109.25 3.000
P5S   H53     C53     C52         109.34 3.000
P5S   C54     C53     C52         113.37 3.000
P5S  H54A     C54     H54         105.90 3.000
P5S  H54A     C54     C55         109.23 3.000
P5S   H54     C54     C55         109.32 3.000
P5S  H54A     C54     C53         109.40 3.000
P5S   H54     C54     C53         109.39 3.000
P5S   C55     C54     C53         113.33 3.000
P5S  H55A     C55     H55         105.98 3.000
P5S  H55A     C55     C56         109.62 3.000
P5S   H55     C55     C56         109.63 3.000
P5S  H55A     C55     C54         109.22 3.000
P5S   H55     C55     C54         109.25 3.000
P5S   C56     C55     C54         112.91 3.000
P5S  H56B     C56    H56A         107.43 3.000
P5S  H56B     C56     H56         107.61 3.000
P5S  H56A     C56     H56         107.63 3.000
P5S  H56B     C56     C55         111.17 3.000
P5S  H56A     C56     C55         111.13 3.000
P5S   H56     C56     C55         111.67 3.000
P5S   C17     O19     C1          117.44 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
P5S Var_01         C20     C17     O19     C1          171.17  30.0 3
P5S Var_02         O47     C38     O37     C2           -1.77  30.0 1
P5S Var_03         OG      P12     O16     C3          -57.87  30.0 3
P5S Var_04         O16     P12     OG      CB          150.82  30.0 1
P5S Var_05         C22     C21     C20     C17         176.72  30.0 2
P5S Var_06         C21     C20     C17     O18          -9.80  30.0 1
P5S Var_07         C23     C22     C21     C20        -177.06  30.0 3
P5S Var_08         C24     C23     C22     C21        -177.17  30.0 1
P5S Var_09         C25     C24     C23     C22        -179.61  30.0 1
P5S Var_10         C26     C25     C24     C23        -177.20  30.0 1
P5S Var_11         C27     C26     C25     C24         179.58  30.0 1
P5S Var_12         C28     C27     C26     C25        -178.35  30.0 3
P5S Var_13         C29     C28     C27     C26         179.60  30.0 3
P5S Var_14         C30     C29     C28     C27        -179.38  30.0 1
P5S Var_15         C31     C30     C29     C28         179.90  30.0 1
P5S Var_16         C32     C31     C30     C29        -179.89  30.0 1
P5S Var_17         C33     C32     C31     C30        -179.85  30.0 3
P5S Var_18         C34     C33     C32     C31         179.95  30.0 1
P5S Var_19         C35     C34     C33     C32        -179.65  30.0 3
P5S Var_20         C36     C35     C34     C33         179.95  30.0 1
P5S Var_21         C40     C39     C38     O37        -165.32  30.0 3
P5S Var_22         C41     C40     C39     C38         177.46  30.0 1
P5S Var_23         C42     C41     C40     C39        -178.02  30.0 1
P5S Var_24         C43     C42     C41     C40         178.00  30.0 1
P5S Var_25         C44     C43     C42     C41        -178.53  30.0 1
P5S Var_26         C45     C44     C43     C42         178.46  30.0 3
P5S Var_27         C46     C45     C44     C43        -179.15  30.0 3
P5S Var_28         C48     C46     C45     C44         179.11  30.0 3
P5S Var_29         C49     C48     C46     C45        -179.55  30.0 3
P5S Var_30         C50     C49     C48     C46         179.61  30.0 3
P5S Var_31         C51     C50     C49     C48        -179.77  30.0 3
P5S Var_32         C52     C51     C50     C49         179.87  30.0 3
P5S Var_33         C53     C52     C51     C50        -179.88  30.0 3
P5S Var_34         C54     C53     C52     C51        -179.97  30.0 1
P5S Var_35         C55     C54     C53     C52        -179.89  30.0 3
P5S Var_36         C56     C55     C54     C53        -179.95  30.0 1
P5S Var_37         HB      CB      OG      P12          -2.13  30.0 1
P5S Var_38         H3      C3      O16     P12           7.35  30.0 3
P5S Var_39         H1      C1      O19     C17          80.33  30.0 3
P5S Var_40         H36     C36     C35     C34        -179.39  30.0 3
P5S Var_41         H56     C56     C55     C54        -179.34  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
P5S chir_01   C2      C1      O37     C3    negativ
P5S chir_02   CA      C       N       CB    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
P5S plan-1      C 0.020
P5S plan-1      O 0.020
P5S plan-1     CA 0.020
P5S plan-1    OXT 0.020
P5S plan-2    C17 0.020
P5S plan-2    O18 0.020
P5S plan-2    C20 0.020
P5S plan-2    O19 0.020
P5S plan-3    O37 0.020
P5S plan-3    C38 0.020
P5S plan-3    C39 0.020
P5S plan-3    O47 0.020
