# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug 17 15:43:23 2020
#
#   Final geometry file: /net/cci/nigel/work/qm/PBEh-3c.None.CPCM/p/PGT.cif
#   Ligand name: (1S)-2-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)OC[C@H](O)CO
#
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
PGT        PGT '(1S)-2-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl octadecanoate' ligand 129 51 .
2020-08-17 2020-08-17
;
CIF prepared directly in eLBOW
;
#
data_comp_PGT
#
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
PGT         C48    C   CH3    0  -0.662  -21.0521    6.2155    2.2197
PGT         C47    C   CH2    0  -0.418  -20.2784    4.9329    1.9470
PGT         C46    C   CH2    0  -0.406  -18.7990    5.1789    1.6772
PGT         C45    C   CH2    0  -0.411  -18.0135    3.9019    1.4062
PGT         C44    C   CH2    0  -0.411  -16.5328    4.1481    1.1444
PGT         C43    C   CH2    0  -0.411  -15.7482    2.8698    0.8766
PGT         C42    C   CH2    0  -0.411  -14.2648    3.1120    0.6268
PGT         C41    C   CH2    0  -0.411  -13.4829    1.8314    0.3627
PGT         C40    C   CH2    0  -0.411  -11.9966    2.0677    0.1246
PGT         C39    C   CH2    0  -0.411  -11.2187    0.7841   -0.1366
PGT         C38    C   CH2    0  -0.411   -9.7299    1.0134   -0.3655
PGT         C37    C   CH2    0  -0.411   -8.9579   -0.2742   -0.6244
PGT         C36    C   CH2    0  -0.411   -7.4669   -0.0533   -0.8479
PGT         C35    C   CH2    0  -0.412   -6.7036   -1.3462   -1.1042
PGT         C34    C   CH2    0  -0.415   -5.2113   -1.1351   -1.3263
PGT         C33    C   CH2    0  -0.417   -4.4658   -2.4397   -1.5756
PGT         C32    C   CH2    0  -0.585   -2.9780   -2.2178   -1.7959
PGT         C31    C   C      0   0.612   -2.2098   -3.4886   -2.0366
PGT         O31    O   O      0  -0.450   -2.6849   -4.5964   -2.0348
PGT         O2     O   O2     0  -0.469   -0.9201   -3.2408   -2.2548
PGT         C2     C   CH1    0  -0.034   -0.0304   -4.3376   -2.4964
PGT         C1     C   CH2    0  -0.190    0.4550   -4.9471   -1.1915
PGT         O3P    O   O2     0  -0.608    1.0746   -3.9985   -0.3553
PGT         P      P   P      0   1.358    2.6275   -4.2582    0.1052
PGT         O1P    O   O      0  -0.793    2.6764   -5.3572    1.1241
PGT         O2P    O   OP    -1  -0.781    3.5404   -4.3237   -1.0824
PGT         O4P    O   O2     0  -0.615    2.7354   -2.8004    0.8508
PGT         C4     C   CH2    0  -0.163    3.9837   -2.4276    1.3891
PGT         C5     C   CH1    0  -0.055    3.8351   -1.0773    2.0778
PGT         O5     O   OH1    0  -0.657    3.3128   -0.0872    1.2205
PGT         C6     C   CH2    0  -0.174    5.1617   -0.6672    2.6956
PGT         O6     O   OH1    0  -0.666    4.9815    0.5225    3.4226
PGT         C3     C   CH2    0  -0.192    1.0591   -3.8393   -3.4188
PGT         O3     O   O2     0  -0.454    1.6932   -2.7043   -2.8465
PGT         C11    C   C      0   0.633    2.9392   -2.4348   -3.2167
PGT         O11    O   O      0  -0.468    3.5004   -3.0049   -4.1201
PGT         C12    C   CH2    0  -0.593    3.5235   -1.3053   -2.4167
PGT         C13    C   CH2    0  -0.413    5.0292   -1.1726   -2.5851
PGT         C14    C   CH2    0  -0.443    5.6340   -0.1864   -1.5941
PGT         C15    C   CH2    0  -0.405    7.0940    0.1383   -1.8804
PGT         C16    C   CH2    0  -0.420    7.7682    0.9044   -0.7501
PGT         C17    C   CH2    0  -0.411    9.1878    1.3451   -1.0851
PGT         C18    C   CH2    0  -0.412    9.8971    2.0294    0.0762
PGT         C19    C   CH2    0  -0.412   11.2988    2.5128   -0.2764
PGT         C20    C   CH2    0  -0.412   12.0199    3.1732    0.8918
PGT         C21    C   CH2    0  -0.412   13.4138    3.6745    0.5336
PGT         C22    C   CH2    0  -0.411   14.1373    4.3283    1.7042
PGT         C23    C   CH2    0  -0.411   15.5296    4.8342    1.3463
PGT         C24    C   CH2    0  -0.406   16.2511    5.4881    2.5179
PGT         C25    C   CH2    0  -0.418   17.6467    5.9890    2.1651
PGT         C26    C   CH3    0  -0.662   18.3529    6.6491    3.3413
PGT        H481    H   HCH3   0   0.215  -20.9834    6.9025    1.3744
PGT        H482    H   HCH3   0   0.225  -22.1094    6.0171    2.3990
PGT        H483    H   HCH3   0   0.215  -20.6605    6.7348    3.0967
PGT        H471    H   HCH2   0   0.210  -20.3821    4.2527    2.7982
PGT        H472    H   HCH2   0   0.209  -20.7213    4.4149    1.0905
PGT        H461    H   HCH2   0   0.205  -18.6948    5.8577    0.8234
PGT        H462    H   HCH2   0   0.205  -18.3582    5.7014    2.5338
PGT        H451    H   HCH2   0   0.206  -18.1221    3.2218    2.2582
PGT        H452    H   HCH2   0   0.205  -18.4519    3.3823    0.5468
PGT        H441    H   HCH2   0   0.206  -16.4229    4.8273    0.2918
PGT        H442    H   HCH2   0   0.205  -16.0953    4.6684    2.0038
PGT        H431    H   HCH2   0   0.206  -15.8651    2.1883    1.7265
PGT        H432    H   HCH2   0   0.205  -16.1815    2.3531    0.0130
PGT        H421    H   HCH2   0   0.206  -14.1462    3.7924   -0.2236
PGT        H422    H   HCH2   0   0.205  -13.8322    3.6291    1.4906
PGT        H411    H   HCH2   0   0.206  -13.6086    1.1486    1.2103
PGT        H412    H   HCH2   0   0.205  -13.9115    1.3178   -0.5052
PGT        H401    H   HCH2   0   0.206  -11.8689    2.7495   -0.7235
PGT        H402    H   HCH2   0   0.205  -11.5681    2.5811    0.9926
PGT        H391    H   HCH2   0   0.206  -11.3528    0.1006    0.7091
PGT        H392    H   HCH2   0   0.205  -11.6444    0.2737   -1.0078
PGT        H381    H   HCH2   0   0.206   -9.5939    1.6959   -1.2117
PGT        H382    H   HCH2   0   0.205   -9.3037    1.5230    0.5059
PGT        H371    H   HCH2   0   0.206   -9.0987   -0.9575    0.2203
PGT        H372    H   HCH2   0   0.206   -9.3831   -0.7817   -1.4975
PGT        H361    H   HCH2   0   0.207   -7.3240    0.6282   -1.6936
PGT        H362    H   HCH2   0   0.206   -7.0405    0.4533    0.0250
PGT        H351    H   HCH2   0   0.208   -6.8493   -2.0274   -0.2586
PGT        H352    H   HCH2   0   0.208   -7.1307   -1.8521   -1.9771
PGT        H341    H   HCH2   0   0.212   -5.0625   -0.4582   -2.1745
PGT        H342    H   HCH2   0   0.212   -4.7820   -0.6291   -0.4546
PGT        H331    H   HCH2   0   0.224   -4.6160   -3.1105   -0.7257
PGT        H332    H   HCH2   0   0.224   -4.8962   -2.9428   -2.4459
PGT        H321    H   HCH2   0   0.273   -2.8098   -1.5466   -2.6439
PGT        H322    H   HCH2   0   0.274   -2.5318   -1.7133   -0.9326
PGT         H2     H   HCH1   0   0.264   -0.5494   -5.1325   -3.0413
PGT         H11    H   HCH2   0   0.241   -0.3971   -5.3823   -0.6626
PGT         H12    H   HCH2   0   0.226    1.1129   -5.7829   -1.4558
PGT         H41    H   HCH2   0   0.223    4.3348   -3.1611    2.1255
PGT         H42    H   HCH2   0   0.209    4.7473   -2.3738    0.6011
PGT         H5     H   HCH1   0   0.235    3.0982   -1.1874    2.8807
PGT         HO5    H   HOH1   0   0.441    3.9932    0.1795    0.5936
PGT         H61    H   HCH2   0   0.208    5.5209   -1.4853    3.3327
PGT         H62    H   HCH2   0   0.191    5.9118   -0.5429    1.8977
PGT         HO6    H   HOH1   0   0.457    5.8288    0.7689    3.8037
PGT         H31    H   HCH2   0   0.243    1.7716   -4.6511   -3.5759
PGT         H32    H   HCH2   0   0.250    0.6331   -3.5754   -4.3909
PGT        H121    H   HCH2   0   0.267    3.0267   -0.3779   -2.7240
PGT        H122    H   HCH2   0   0.269    3.2587   -1.4526   -1.3689
PGT        H131    H   HCH2   0   0.225    5.4996   -2.1480   -2.4400
PGT        H132    H   HCH2   0   0.223    5.2656   -0.8602   -3.6058
PGT        H141    H   HCH2   0   0.220    5.0522    0.7424   -1.5820
PGT        H142    H   HCH2   0   0.191    5.5608   -0.6154   -0.5876
PGT        H151    H   HCH2   0   0.211    7.6439   -0.7912   -2.0626
PGT        H152    H   HCH2   0   0.213    7.1539    0.7142   -2.8100
PGT        H161    H   HCH2   0   0.209    7.1681    1.7829   -0.4880
PGT        H162    H   HCH2   0   0.211    7.7859    0.2732    0.1459
PGT        H171    H   HCH2   0   0.207    9.7727    0.4747   -1.4033
PGT        H172    H   HCH2   0   0.208    9.1597    2.0225   -1.9456
PGT        H181    H   HCH2   0   0.206    9.2978    2.8798    0.4206
PGT        H182    H   HCH2   0   0.207    9.9547    1.3365    0.9228
PGT        H191    H   HCH2   0   0.206   11.8942    1.6670   -0.6386
PGT        H192    H   HCH2   0   0.206   11.2370    3.2195   -1.1112
PGT        H201    H   HCH2   0   0.206   11.4187    4.0107    1.2635
PGT        H202    H   HCH2   0   0.206   12.0933    2.4613    1.7212
PGT        H211    H   HCH2   0   0.206   14.0142    2.8386    0.1569
PGT        H212    H   HCH2   0   0.206   13.3392    4.3904   -0.2922
PGT        H221    H   HCH2   0   0.206   13.5353    5.1620    2.0830
PGT        H222    H   HCH2   0   0.206   14.2142    3.6111    2.5288
PGT        H231    H   HCH2   0   0.205   16.1319    4.0004    0.9681
PGT        H232    H   HCH2   0   0.206   15.4531    5.5512    0.5216
PGT        H241    H   HCH2   0   0.205   15.6506    6.3247    2.8930
PGT        H242    H   HCH2   0   0.205   16.3236    4.7731    3.3448
PGT        H251    H   HCH2   0   0.209   18.2480    5.1522    1.7958
PGT        H252    H   HCH2   0   0.210   17.5764    6.6996    1.3359
PGT        H261    H   HCH3   0   0.216   17.7952    7.5182    3.6953
PGT        H262    H   HCH3   0   0.215   18.4528    5.9587    4.1811
PGT        H263    H   HCH3   0   0.225   19.3538    6.9880    3.0714
#
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
PGT   C48     C47   single        1.523 0.020     1.523
PGT   C48    H481   single        0.970 0.020     1.090
PGT   C48    H482   single        0.970 0.020     1.090
PGT   C48    H483   single        0.970 0.020     1.090
PGT   C47     C46   single        1.524 0.020     1.524
PGT   C47    H471   single        0.970 0.020     1.090
PGT   C47    H472   single        0.970 0.020     1.090
PGT   C46     C45   single        1.524 0.020     1.524
PGT   C46    H461   single        0.970 0.020     1.090
PGT   C46    H462   single        0.970 0.020     1.090
PGT   C45     C44   single        1.524 0.020     1.524
PGT   C45    H451   single        0.970 0.020     1.090
PGT   C45    H452   single        0.970 0.020     1.090
PGT   C44     C43   single        1.524 0.020     1.524
PGT   C44    H441   single        0.970 0.020     1.090
PGT   C44    H442   single        0.970 0.020     1.090
PGT   C43     C42   single        1.524 0.020     1.524
PGT   C43    H431   single        0.970 0.020     1.090
PGT   C43    H432   single        0.970 0.020     1.090
PGT   C42     C41   single        1.524 0.020     1.524
PGT   C42    H421   single        0.970 0.020     1.090
PGT   C42    H422   single        0.970 0.020     1.090
PGT   C41     C40   single        1.524 0.020     1.524
PGT   C41    H411   single        0.970 0.020     1.090
PGT   C41    H412   single        0.970 0.020     1.090
PGT   C40     C39   single        1.523 0.020     1.523
PGT   C40    H401   single        0.970 0.020     1.090
PGT   C40    H402   single        0.970 0.020     1.090
PGT   C39     C38   single        1.524 0.020     1.524
PGT   C39    H391   single        0.970 0.020     1.090
PGT   C39    H392   single        0.970 0.020     1.090
PGT   C38     C37   single        1.523 0.020     1.523
PGT   C38    H381   single        0.970 0.020     1.090
PGT   C38    H382   single        0.970 0.020     1.090
PGT   C37     C36   single        1.524 0.020     1.524
PGT   C37    H371   single        0.970 0.020     1.090
PGT   C37    H372   single        0.970 0.020     1.090
PGT   C36     C35   single        1.523 0.020     1.523
PGT   C36    H361   single        0.970 0.020     1.090
PGT   C36    H362   single        0.970 0.020     1.090
PGT   C35     C34   single        1.523 0.020     1.523
PGT   C35    H351   single        0.970 0.020     1.090
PGT   C35    H352   single        0.970 0.020     1.090
PGT   C34     C33   single        1.523 0.020     1.523
PGT   C34    H341   single        0.970 0.020     1.090
PGT   C34    H342   single        0.970 0.020     1.090
PGT   C33     C32   single        1.520 0.020     1.520
PGT   C33    H331   single        0.970 0.020     1.090
PGT   C33    H332   single        0.970 0.020     1.090
PGT   C32     C31   single        1.504 0.020     1.504
PGT   C32    H321   single        0.970 0.020     1.090
PGT   C32    H322   single        0.970 0.020     1.090
PGT   C31     O31   double        1.205 0.020     1.205
PGT   C31     O2    single        1.331 0.020     1.331
PGT   O2      C2    single        1.433 0.020     1.433
PGT   C2      C1    single        1.520 0.020     1.520
PGT   C2      C3    single        1.512 0.020     1.512
PGT   C2      H2    single        0.970 0.020     1.090
PGT   C1      O3P   single        1.408 0.020     1.408
PGT   C1      H11   single        0.970 0.020     1.090
PGT   C1      H12   single        0.970 0.020     1.090
PGT   O3P     P     single        1.640 0.020     1.640
PGT   P       O1P   deloc         1.499 0.020     1.499
PGT   P       O2P   deloc         1.499 0.020     1.499
PGT   P       O4P   single        1.641 0.020     1.641
PGT   O4P     C4    single        1.410 0.020     1.410
PGT   C4      C5    single        1.523 0.020     1.523
PGT   C4      H41   single        0.970 0.020     1.090
PGT   C4      H42   single        0.970 0.020     1.090
PGT   C5      O5    single        1.410 0.020     1.410
PGT   C5      C6    single        1.520 0.020     1.520
PGT   C5      H5    single        0.970 0.020     1.090
PGT   O5      HO5   single        0.850 0.020     0.980
PGT   C6      O6    single        1.406 0.020     1.406
PGT   C6      H61   single        0.970 0.020     1.090
PGT   C6      H62   single        0.970 0.020     1.090
PGT   O6      HO6   single        0.850 0.020     0.980
PGT   C3      O3    single        1.421 0.020     1.421
PGT   C3      H31   single        0.970 0.020     1.090
PGT   C3      H32   single        0.970 0.020     1.090
PGT   O3      C11   single        1.327 0.020     1.327
PGT   C11     O11   double        1.207 0.020     1.207
PGT   C11     C12   single        1.502 0.020     1.502
PGT   C12     C13   single        1.521 0.020     1.521
PGT   C12    H121   single        0.970 0.020     1.090
PGT   C12    H122   single        0.970 0.020     1.090
PGT   C13     C14   single        1.523 0.020     1.523
PGT   C13    H131   single        0.970 0.020     1.090
PGT   C13    H132   single        0.970 0.020     1.090
PGT   C14     C15   single        1.523 0.020     1.523
PGT   C14    H141   single        0.970 0.020     1.090
PGT   C14    H142   single        0.970 0.020     1.090
PGT   C15     C16   single        1.523 0.020     1.523
PGT   C15    H151   single        0.970 0.020     1.090
PGT   C15    H152   single        0.970 0.020     1.090
PGT   C16     C17   single        1.524 0.020     1.524
PGT   C16    H161   single        0.970 0.020     1.090
PGT   C16    H162   single        0.970 0.020     1.090
PGT   C17     C18   single        1.523 0.020     1.523
PGT   C17    H171   single        0.970 0.020     1.090
PGT   C17    H172   single        0.970 0.020     1.090
PGT   C18     C19   single        1.524 0.020     1.524
PGT   C18    H181   single        0.970 0.020     1.090
PGT   C18    H182   single        0.970 0.020     1.090
PGT   C19     C20   single        1.523 0.020     1.523
PGT   C19    H191   single        0.970 0.020     1.090
PGT   C19    H192   single        0.970 0.020     1.090
PGT   C20     C21   single        1.524 0.020     1.524
PGT   C20    H201   single        0.970 0.020     1.090
PGT   C20    H202   single        0.970 0.020     1.090
PGT   C21     C22   single        1.524 0.020     1.524
PGT   C21    H211   single        0.970 0.020     1.090
PGT   C21    H212   single        0.970 0.020     1.090
PGT   C22     C23   single        1.524 0.020     1.524
PGT   C22    H221   single        0.970 0.020     1.090
PGT   C22    H222   single        0.970 0.020     1.090
PGT   C23     C24   single        1.523 0.020     1.523
PGT   C23    H231   single        0.970 0.020     1.090
PGT   C23    H232   single        0.970 0.020     1.090
PGT   C24     C25   single        1.524 0.020     1.524
PGT   C24    H241   single        0.970 0.020     1.090
PGT   C24    H242   single        0.970 0.020     1.090
PGT   C25     C26   single        1.522 0.020     1.522
PGT   C25    H251   single        0.970 0.020     1.090
PGT   C25    H252   single        0.970 0.020     1.090
PGT   C26    H261   single        0.970 0.020     1.090
PGT   C26    H262   single        0.970 0.020     1.090
PGT   C26    H263   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
PGT  H483     C48    H482         107.59 3.000
PGT  H483     C48    H481         107.47 3.000
PGT  H482     C48    H481         107.63 3.000
PGT  H483     C48     C47         111.24 3.000
PGT  H482     C48     C47         111.64 3.000
PGT  H481     C48     C47         111.07 3.000
PGT  H472     C47    H471         106.03 3.000
PGT  H472     C47     C46         109.31 3.000
PGT  H471     C47     C46         109.27 3.000
PGT  H472     C47     C48         109.46 3.000
PGT  H471     C47     C48         109.64 3.000
PGT   C46     C47     C48         112.90 3.000
PGT  H462     C46    H461         105.99 3.000
PGT  H462     C46     C45         109.35 3.000
PGT  H461     C46     C45         109.37 3.000
PGT  H462     C46     C47         109.21 3.000
PGT  H461     C46     C47         109.29 3.000
PGT   C45     C46     C47         113.37 3.000
PGT  H452     C45    H451         106.02 3.000
PGT  H452     C45     C44         109.31 3.000
PGT  H451     C45     C44         109.28 3.000
PGT  H452     C45     C46         109.31 3.000
PGT  H451     C45     C46         109.32 3.000
PGT   C44     C45     C46         113.34 3.000
PGT  H442     C44    H441         106.02 3.000
PGT  H442     C44     C43         109.31 3.000
PGT  H441     C44     C43         109.37 3.000
PGT  H442     C44     C45         109.27 3.000
PGT  H441     C44     C45         109.35 3.000
PGT   C43     C44     C45         113.27 3.000
PGT  H432     C43    H431         106.01 3.000
PGT  H432     C43     C42         109.31 3.000
PGT  H431     C43     C42         109.26 3.000
PGT  H432     C43     C44         109.30 3.000
PGT  H431     C43     C44         109.30 3.000
PGT   C42     C43     C44         113.38 3.000
PGT  H422     C42    H421         106.03 3.000
PGT  H422     C42     C41         109.31 3.000
PGT  H421     C42     C41         109.39 3.000
PGT  H422     C42     C43         109.28 3.000
PGT  H421     C42     C43         109.35 3.000
PGT   C41     C42     C43         113.23 3.000
PGT  H412     C41    H411         106.01 3.000
PGT  H412     C41     C40         109.30 3.000
PGT  H411     C41     C40         109.24 3.000
PGT  H412     C41     C42         109.30 3.000
PGT  H411     C41     C42         109.32 3.000
PGT   C40     C41     C42         113.41 3.000
PGT  H402     C40    H401         106.02 3.000
PGT  H402     C40     C39         109.32 3.000
PGT  H401     C40     C39         109.39 3.000
PGT  H402     C40     C41         109.29 3.000
PGT  H401     C40     C41         109.34 3.000
PGT   C39     C40     C41         113.22 3.000
PGT  H392     C39    H391         106.00 3.000
PGT  H392     C39     C38         109.28 3.000
PGT  H391     C39     C38         109.24 3.000
PGT  H392     C39     C40         109.29 3.000
PGT  H391     C39     C40         109.32 3.000
PGT   C38     C39     C40         113.45 3.000
PGT  H382     C38    H381         106.04 3.000
PGT  H382     C38     C37         109.34 3.000
PGT  H381     C38     C37         109.41 3.000
PGT  H382     C38     C39         109.30 3.000
PGT  H381     C38     C39         109.33 3.000
PGT   C37     C38     C39         113.17 3.000
PGT  H372     C37    H371         106.00 3.000
PGT  H372     C37     C36         109.27 3.000
PGT  H371     C37     C36         109.22 3.000
PGT  H372     C37     C38         109.28 3.000
PGT  H371     C37     C38         109.33 3.000
PGT   C36     C37     C38         113.47 3.000
PGT  H362     C36    H361         106.06 3.000
PGT  H362     C36     C35         109.36 3.000
PGT  H361     C36     C35         109.44 3.000
PGT  H362     C36     C37         109.33 3.000
PGT  H361     C36     C37         109.33 3.000
PGT   C35     C36     C37         113.08 3.000
PGT  H352     C35    H351         106.02 3.000
PGT  H352     C35     C34         109.25 3.000
PGT  H351     C35     C34         109.21 3.000
PGT  H352     C35     C36         109.31 3.000
PGT  H351     C35     C36         109.35 3.000
PGT   C34     C35     C36         113.44 3.000
PGT  H342     C34    H341         106.11 3.000
PGT  H342     C34     C33         109.51 3.000
PGT  H341     C34     C33         109.64 3.000
PGT  H342     C34     C35         109.38 3.000
PGT  H341     C34     C35         109.37 3.000
PGT   C33     C34     C35         112.62 3.000
PGT  H332     C33    H331         106.40 3.000
PGT  H332     C33     C32         109.69 3.000
PGT  H331     C33     C32         109.68 3.000
PGT  H332     C33     C34         109.37 3.000
PGT  H331     C33     C34         109.34 3.000
PGT   C32     C33     C34         112.19 3.000
PGT  H322     C32    H321         105.41 3.000
PGT  H322     C32     C31         107.90 3.000
PGT  H321     C32     C31         108.40 3.000
PGT  H322     C32     C33         110.60 3.000
PGT  H321     C32     C33         110.62 3.000
PGT   C31     C32     C33         113.55 3.000
PGT   O2      C31     O31         123.58 3.000
PGT   O2      C31     C32         111.33 3.000
PGT   O31     C31     C32         125.09 3.000
PGT   C2      O2      C31         119.12 3.000
PGT   H2      C2      C3          106.10 3.000
PGT   H2      C2      C1          106.72 3.000
PGT   C3      C2      C1          115.20 3.000
PGT   H2      C2      O2          110.21 3.000
PGT   C3      C2      O2          107.34 3.000
PGT   C1      C2      O2          111.13 3.000
PGT   H12     C1      H11         106.32 3.000
PGT   H12     C1      O3P         113.13 3.000
PGT   H11     C1      O3P         108.89 3.000
PGT   H12     C1      C2          106.89 3.000
PGT   H11     C1      C2          109.03 3.000
PGT   O3P     C1      C2          112.35 3.000
PGT   P       O3P     C1          118.46 3.000
PGT   O4P     P       O2P         111.02 3.000
PGT   O4P     P       O1P         109.89 3.000
PGT   O2P     P       O1P         119.10 3.000
PGT   O4P     P       O3P          92.82 3.000
PGT   O2P     P       O3P         111.16 3.000
PGT   O1P     P       O3P         109.73 3.000
PGT   C4      O4P     P           117.82 3.000
PGT   H42     C4      H41         106.96 3.000
PGT   H42     C4      C5          110.41 3.000
PGT   H41     C4      C5          108.69 3.000
PGT   H42     C4      O4P         110.77 3.000
PGT   H41     C4      O4P         111.28 3.000
PGT   C5      C4      O4P         108.71 3.000
PGT   H5      C5      C6          108.44 3.000
PGT   H5      C5      O5          105.49 3.000
PGT   C6      C5      O5          112.40 3.000
PGT   H5      C5      C4          107.94 3.000
PGT   C6      C5      C4          109.75 3.000
PGT   O5      C5      C4          112.57 3.000
PGT   HO5     O5      C5          109.18 3.000
PGT   H62     C6      H61         106.36 3.000
PGT   H62     C6      O6          111.48 3.000
PGT   H61     C6      O6          111.88 3.000
PGT   H62     C6      C5          109.28 3.000
PGT   H61     C6      C5          108.70 3.000
PGT   O6      C6      C5          109.07 3.000
PGT   HO6     O6      C6          108.00 3.000
PGT   H32     C3      H31         107.81 3.000
PGT   H32     C3      O3          109.83 3.000
PGT   H31     C3      O3          111.15 3.000
PGT   H32     C3      C2          109.94 3.000
PGT   H31     C3      C2          108.24 3.000
PGT   O3      C3      C2          109.83 3.000
PGT   C11     O3      C3          117.96 3.000
PGT   C12     C11     O11         124.96 3.000
PGT   C12     C11     O3          111.66 3.000
PGT   O11     C11     O3          123.33 3.000
PGT  H122     C12    H121         105.88 3.000
PGT  H122     C12     C13         111.01 3.000
PGT  H121     C12     C13         110.11 3.000
PGT  H122     C12     C11         108.40 3.000
PGT  H121     C12     C11         108.09 3.000
PGT   C13     C12     C11         113.06 3.000
PGT  H132     C13    H131         106.62 3.000
PGT  H132     C13     C14         109.66 3.000
PGT  H131     C13     C14         108.70 3.000
PGT  H132     C13     C12         110.02 3.000
PGT  H131     C13     C12         109.49 3.000
PGT   C14     C13     C12         112.18 3.000
PGT  H142     C14    H141         106.62 3.000
PGT  H142     C14     C15         108.66 3.000
PGT  H141     C14     C15         109.29 3.000
PGT  H142     C14     C13         108.50 3.000
PGT  H141     C14     C13         110.18 3.000
PGT   C15     C14     C13         113.35 3.000
PGT  H152     C15    H151         106.12 3.000
PGT  H152     C15     C16         109.95 3.000
PGT  H151     C15     C16         109.16 3.000
PGT  H152     C15     C14         108.91 3.000
PGT  H151     C15     C14         109.37 3.000
PGT   C16     C15     C14         113.09 3.000
PGT  H162     C16    H161         105.96 3.000
PGT  H162     C16     C17         109.34 3.000
PGT  H161     C16     C17         109.33 3.000
PGT  H162     C16     C15         108.92 3.000
PGT  H161     C16     C15         109.78 3.000
PGT   C17     C16     C15         113.25 3.000
PGT  H172     C17    H171         106.07 3.000
PGT  H172     C17     C18         109.45 3.000
PGT  H171     C17     C18         109.25 3.000
PGT  H172     C17     C16         109.13 3.000
PGT  H171     C17     C16         109.35 3.000
PGT   C18     C17     C16         113.34 3.000
PGT  H182     C18    H181         106.06 3.000
PGT  H182     C18     C19         109.33 3.000
PGT  H181     C18     C19         109.24 3.000
PGT  H182     C18     C17         109.24 3.000
PGT  H181     C18     C17         109.49 3.000
PGT   C19     C18     C17         113.23 3.000
PGT  H192     C19    H191         106.06 3.000
PGT  H192     C19     C20         109.35 3.000
PGT  H191     C19     C20         109.32 3.000
PGT  H192     C19     C18         109.21 3.000
PGT  H191     C19     C18         109.35 3.000
PGT   C20     C19     C18         113.29 3.000
PGT  H202     C20    H201         106.06 3.000
PGT  H202     C20     C21         109.29 3.000
PGT  H201     C20     C21         109.27 3.000
PGT  H202     C20     C19         109.30 3.000
PGT  H201     C20     C19         109.37 3.000
PGT   C21     C20     C19         113.28 3.000
PGT  H212     C21    H211         106.06 3.000
PGT  H212     C21     C22         109.34 3.000
PGT  H211     C21     C22         109.34 3.000
PGT  H212     C21     C20         109.26 3.000
PGT  H211     C21     C20         109.33 3.000
PGT   C22     C21     C20         113.26 3.000
PGT  H222     C22    H221         106.05 3.000
PGT  H222     C22     C23         109.27 3.000
PGT  H221     C22     C23         109.30 3.000
PGT  H222     C22     C21         109.31 3.000
PGT  H221     C22     C21         109.34 3.000
PGT   C23     C22     C21         113.32 3.000
PGT  H232     C23    H231         106.05 3.000
PGT  H232     C23     C24         109.34 3.000
PGT  H231     C23     C24         109.37 3.000
PGT  H232     C23     C22         109.29 3.000
PGT  H231     C23     C22         109.30 3.000
PGT   C24     C23     C22         113.24 3.000
PGT  H242     C24    H241         106.03 3.000
PGT  H242     C24     C25         109.18 3.000
PGT  H241     C24     C25         109.27 3.000
PGT  H242     C24     C23         109.37 3.000
PGT  H241     C24     C23         109.35 3.000
PGT   C25     C24     C23         113.37 3.000
PGT  H252     C25    H251         106.03 3.000
PGT  H252     C25     C26         109.49 3.000
PGT  H251     C25     C26         109.71 3.000
PGT  H252     C25     C24         109.27 3.000
PGT  H251     C25     C24         109.26 3.000
PGT   C26     C25     C24         112.85 3.000
PGT  H263     C26    H262         107.63 3.000
PGT  H263     C26    H261         107.56 3.000
PGT  H262     C26    H261         107.50 3.000
PGT  H263     C26     C25         111.67 3.000
PGT  H262     C26     C25         111.26 3.000
PGT  H261     C26     C25         111.02 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
PGT Var_01         C45     C46     C47     C48         179.86  30.0 3
PGT Var_02         C44     C45     C46     C47        -179.67  30.0 3
PGT Var_03         C43     C44     C45     C46         179.87  30.0 3
PGT Var_04         C42     C43     C44     C45        -179.48  30.0 3
PGT Var_05         C41     C42     C43     C44         179.86  30.0 3
PGT Var_06         C40     C41     C42     C43        -179.49  30.0 3
PGT Var_07         C39     C40     C41     C42         179.90  30.0 3
PGT Var_08         C38     C39     C40     C41        -179.59  30.0 3
PGT Var_09         C37     C38     C39     C40         179.93  30.0 3
PGT Var_10         C36     C37     C38     C39        -179.73  30.0 3
PGT Var_11         C35     C36     C37     C38         179.93  30.0 3
PGT Var_12         C34     C35     C36     C37        -179.90  30.0 3
PGT Var_13         C33     C34     C35     C36         179.79  30.0 3
PGT Var_14         C32     C33     C34     C35        -180.00  30.0 3
PGT Var_15         C31     C32     C33     C34         179.63  30.0 3
PGT Var_16         O31     C31     C32     C33          -1.51  30.0 3
PGT Var_17         O1P     P       O3P     C1          -73.37  30.0 3
PGT Var_18         C5      C4      O4P     P          -177.62  30.0 3
PGT Var_19         O11     C11     O3      C3            8.92  30.0 3
PGT Var_20         C13     C12     C11     O3          167.02  30.0 3
PGT Var_21         C14     C13     C12     C11        -170.24  30.0 3
PGT Var_22         C15     C14     C13     C12        -170.69  30.0 3
PGT Var_23         C16     C15     C14     C13        -168.95  30.0 3
PGT Var_24         C17     C16     C15     C14        -174.59  30.0 3
PGT Var_25         C18     C17     C16     C15        -176.14  30.0 3
PGT Var_26         C19     C18     C17     C16        -177.98  30.0 3
PGT Var_27         C20     C19     C18     C17        -178.87  30.0 3
PGT Var_28         C21     C20     C19     C18        -179.17  30.0 3
PGT Var_29         C22     C21     C20     C19        -179.70  30.0 3
PGT Var_30         C23     C22     C21     C20        -179.81  30.0 3
PGT Var_31         C24     C23     C22     C21         179.98  30.0 3
PGT Var_32         C25     C24     C23     C22         179.71  30.0 3
PGT Var_33         C26     C25     C24     C23         179.58  30.0 3
PGT Var_34        H481     C48     C47     C46          59.23  30.0 3
PGT Var_35         H11     C1      O3P     P           117.55  30.0 1
PGT Var_36         H31     C3      O3      C11          35.45  30.0 1
PGT Var_37        H261     C26     C25     C24         -60.73  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
PGT chir_01   C2      O2      C1      C3    positiv
PGT chir_03   C5      O5      C4      C6    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
PGT plan-1    C32 0.020
PGT plan-1    C31 0.020
PGT plan-1    O31 0.020
PGT plan-1     O2 0.020
PGT plan-2     O3 0.020
PGT plan-2    C11 0.020
PGT plan-2    O11 0.020
PGT plan-2    C12 0.020
