# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug 17 15:36:28 2020
#
#   Final geometry file: /net/cci/nigel/work/qm/PBEh-3c.None.CPCM/3/3PE.cif
#   Ligand name: 2-ammonioethyl (2R)-2,3-bis(octadecanoyloxy)propyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[NH3+])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
3PE        3PE '2-ammonioethyl (2R)-2,3-bis(octadecanoyloxy)propyl phosphate' ligand 133 51 .
2020-08-17 2020-08-17
;
CIF prepared directly in eLBOW
;
#
data_comp_3PE
#
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
3PE         P      P   P      0   1.389   -7.1555   11.7162   -9.7525
3PE         N      N   NT3    1  -0.805   -7.8653   14.5062   -6.5668
3PE         O11    O   O2     0  -0.619   -5.5965   11.8472   -9.2460
3PE         O12    O   OP    -1  -0.782   -7.1505   12.2016  -11.1628
3PE         O13    O   O2     0  -0.628   -7.9042   12.8296   -8.7860
3PE         O14    O   O      0  -0.783   -7.7223   10.4029   -9.3291
3PE         C11    C   CH2    0  -0.169   -7.7054   14.2041   -9.0202
3PE         C12    C   CH2    0  -0.368   -8.3489   14.9755   -7.8905
3PE         C1     C   CH2    0  -0.210   -5.2543   11.4118   -7.9500
3PE         C2     C   CH1    0  -0.054   -3.8355   11.8701   -7.6327
3PE         C3     C   CH2    0  -0.181   -2.8075   11.0342   -8.3642
3PE         O31    O   O2     0  -0.463   -1.5222   11.4995   -7.9624
3PE         O32    O   O      0  -0.448   -0.5136   10.0865   -9.3636
3PE         C31    C   C      0   0.607   -0.4495   10.9642   -8.5407
3PE         C32    C   CH2    0  -0.584    0.8152   11.5982   -8.0314
3PE         C33    C   CH2    0  -0.418    2.0807   11.0762   -8.6922
3PE         C34    C   CH2    0  -0.416    3.3207   11.7776   -8.1523
3PE         C35    C   CH2    0  -0.413    4.6155   11.2912   -8.7906
3PE         C36    C   CH2    0  -0.412    5.8455   12.0040   -8.2433
3PE         C37    C   CH2    0  -0.413    7.1558   11.5297   -8.8596
3PE         C38    C   CH2    0  -0.412    8.3706   12.2506   -8.2891
3PE         C39    C   CH2    0  -0.413    9.6971   11.7817   -8.8739
3PE         C3A    C   CH2    0  -0.412   10.8951   12.5062   -8.2732
3PE         C3B    C   CH2    0  -0.412   12.2372   12.0397   -8.8228
3PE         C3C    C   CH2    0  -0.412   13.4188   12.7668   -8.1933
3PE         C3D    C   CH2    0  -0.412   14.7733   12.3022   -8.7131
3PE         C3E    C   CH2    0  -0.411   15.9419   13.0281   -8.0589
3PE         C3F    C   CH2    0  -0.412   17.3046   12.5657   -8.5589
3PE         C3G    C   CH2    0  -0.406   18.4651   13.2906   -7.8893
3PE         C3H    C   CH2    0  -0.418   19.8324   12.8301   -8.3789
3PE         C3I    C   CH3    0  -0.663   20.9817   13.5603   -7.6981
3PE         O21    O   O2     0  -0.447   -3.5897   13.2173   -8.0577
3PE         O22    O   O      0  -0.479   -5.0386   14.1023   -6.6169
3PE         C21    C   C      0   0.640   -4.2507   14.2264   -7.5309
3PE         C22    C   CH2    0  -0.594   -3.9056   15.5250   -8.2011
3PE         C23    C   CH2    0  -0.425   -4.6443   16.7322   -7.6485
3PE         C24    C   CH2    0  -0.414   -4.2126   18.0152   -8.3468
3PE         C25    C   CH2    0  -0.413   -4.9446   19.2502   -7.8391
3PE         C26    C   CH2    0  -0.412   -4.4989   20.5281   -8.5384
3PE         C27    C   CH2    0  -0.412   -5.2210   21.7758   -8.0459
3PE         C28    C   CH2    0  -0.411   -4.7607   23.0465   -8.7495
3PE         C29    C   CH2    0  -0.412   -5.4740   24.3025   -8.2653
3PE         C2A    C   CH2    0  -0.411   -5.0011   25.5681   -8.9696
3PE         C2B    C   CH2    0  -0.412   -5.7057   26.8300   -8.4878
3PE         C2C    C   CH2    0  -0.411   -5.2218   28.0927   -9.1896
3PE         C2D    C   CH2    0  -0.412   -5.9169   29.3588   -8.7049
3PE         C2E    C   CH2    0  -0.411   -5.4221   30.6205   -9.4010
3PE         C2F    C   CH2    0  -0.411   -6.1068   31.8897   -8.9096
3PE         C2G    C   CH2    0  -0.406   -5.6007   33.1517   -9.5966
3PE         C2H    C   CH2    0  -0.419   -6.2747   34.4237   -9.0969
3PE         C2I    C   CH3    0  -0.662   -5.7534   35.6796   -9.7816
3PE         HN1    H   HNT3   0   0.475   -8.2641   15.0618   -5.8118
3PE         HN2    H   HNT3   0   0.471   -6.8390   14.5481   -6.4777
3PE         HN3    H   HNT3   0   0.464   -8.1399   13.5386   -6.3999
3PE        H111    H   HCH2   0   0.258   -8.1701   14.5343   -9.9530
3PE        H112    H   HCH2   0   0.213   -6.6417   14.4573   -9.0926
3PE        H121    H   HCH2   0   0.307   -9.4304   14.8589   -7.8916
3PE        H122    H   HCH2   0   0.299   -8.1157   16.0350   -7.9732
3PE         H11    H   HCH2   0   0.239   -5.9436   11.7989   -7.1972
3PE         H12    H   HCH2   0   0.244   -5.2815   10.3194   -7.8693
3PE         H2     H   HCH1   0   0.279   -3.6793   11.7819   -6.5529
3PE         H31    H   HCH2   0   0.252   -2.9308   11.1216   -9.4463
3PE         H32    H   HCH2   0   0.253   -2.9401    9.9859   -8.0883
3PE        H321    H   HCH2   0   0.276    0.8575   11.4443   -6.9482
3PE        H322    H   HCH2   0   0.273    0.7321   12.6811   -8.1672
3PE        H331    H   HCH2   0   0.225    2.1700    9.9989   -8.5293
3PE        H332    H   HCH2   0   0.225    2.0221   11.2222   -9.7742
3PE        H341    H   HCH2   0   0.212    3.3766   11.6345   -7.0675
3PE        H342    H   HCH2   0   0.212    3.2246   12.8576   -8.3091
3PE        H351    H   HCH2   0   0.209    4.7171   10.2122   -8.6312
3PE        H352    H   HCH2   0   0.209    4.5629   11.4338   -9.8756
3PE        H361    H   HCH2   0   0.207    5.7405   13.0826   -8.4048
3PE        H362    H   HCH2   0   0.207    5.8883   11.8658   -7.1571
3PE        H371    H   HCH2   0   0.207    7.1220   11.6723   -9.9454
3PE        H372    H   HCH2   0   0.206    7.2632   10.4511   -8.6993
3PE        H381    H   HCH2   0   0.206    8.2636   13.3283   -8.4555
3PE        H382    H   HCH2   0   0.206    8.3902   12.1158   -7.2017
3PE        H391    H   HCH2   0   0.207    9.6899   11.9246   -9.9602
3PE        H392    H   HCH2   0   0.206    9.8044   10.7034   -8.7115
3PE        H3A1    H   HCH2   0   0.206   10.7898   13.5836   -8.4431
3PE        H3A2    H   HCH2   0   0.206   10.8862   12.3724   -7.1854
3PE        H3B1    H   HCH2   0   0.206   12.3426   10.9618   -8.6564
3PE        H3B2    H   HCH2   0   0.206   12.2580   12.1810   -9.9091
3PE        H3C1    H   HCH2   0   0.206   13.3848   12.6326   -7.1061
3PE        H3C2    H   HCH2   0   0.206   13.3154   13.8439   -8.3656
3PE        H3D1    H   HCH2   0   0.206   14.8755   11.2241   -8.5463
3PE        H3D2    H   HCH2   0   0.206   14.8174   12.4450   -9.7986
3PE        H3E1    H   HCH2   0   0.206   15.8406   14.1059   -8.2290
3PE        H3E2    H   HCH2   0   0.206   15.8892   12.8896   -6.9731
3PE        H3F1    H   HCH2   0   0.206   17.4051   11.4873   -8.3925
3PE        H3F2    H   HCH2   0   0.206   17.3633   12.7100   -9.6436
3PE        H3G1    H   HCH2   0   0.205   18.3652   14.3689   -8.0572
3PE        H3G2    H   HCH2   0   0.205   18.4024   13.1487   -6.8044
3PE        H3H1    H   HCH2   0   0.210   19.8962   12.9746   -9.4620
3PE        H3H2    H   HCH2   0   0.210   19.9313   11.7529   -8.2122
3PE        H3I1    H   HCH3   0   0.226   21.9498   13.2155   -8.0628
3PE        H3I2    H   HCH3   0   0.216   20.9612   13.4064   -6.6175
3PE        H3I3    H   HCH3   0   0.216   20.9255   14.6359   -7.8761
3PE        H221    H   HCH2   0   0.282   -4.0978   15.4133   -9.2733
3PE        H222    H   HCH2   0   0.291   -2.8232   15.6660   -8.1157
3PE        H231    H   HCH2   0   0.215   -5.7236   16.6060   -7.7781
3PE        H232    H   HCH2   0   0.235   -4.4695   16.8209   -6.5734
3PE        H241    H   HCH2   0   0.216   -4.3767   17.9146   -9.4250
3PE        H242    H   HCH2   0   0.217   -3.1337   18.1510   -8.2153
3PE        H251    H   HCH2   0   0.209   -6.0234   19.1174   -7.9768
3PE        H252    H   HCH2   0   0.210   -4.7860   19.3500   -6.7598
3PE        H261    H   HCH2   0   0.208   -3.4195   20.6558   -8.4006
3PE        H262    H   HCH2   0   0.208   -4.6548   20.4229   -9.6178
3PE        H271    H   HCH2   0   0.206   -5.0678   21.8819   -6.9662
3PE        H272    H   HCH2   0   0.207   -6.3004   21.6528   -8.1879
3PE        H281    H   HCH2   0   0.206   -3.6807   23.1657   -8.6077
3PE        H282    H   HCH2   0   0.206   -4.9125   22.9381   -9.8293
3PE        H291    H   HCH2   0   0.206   -5.3251   24.4105   -7.1852
3PE        H292    H   HCH2   0   0.206   -6.5538   24.1876   -8.4115
3PE        H2A1    H   HCH2   0   0.206   -3.9206   25.6791   -8.8250
3PE        H2A2    H   HCH2   0   0.206   -5.1509   25.4600  -10.0497
3PE        H2B1    H   HCH2   0   0.206   -6.7860   26.7231   -8.6366
3PE        H2B2    H   HCH2   0   0.206   -5.5589   26.9364   -7.4071
3PE        H2C1    H   HCH2   0   0.206   -5.3716   27.9880  -10.2700
3PE        H2C2    H   HCH2   0   0.206   -4.1406   28.1949   -9.0439
3PE        H2D1    H   HCH2   0   0.206   -6.9978   29.2609   -8.8554
3PE        H2D2    H   HCH2   0   0.206   -5.7708   29.4603   -7.6237
3PE        H2E1    H   HCH2   0   0.206   -4.3401   30.7133   -9.2546
3PE        H2E2    H   HCH2   0   0.206   -5.5726   30.5222  -10.4818
3PE        H2F1    H   HCH2   0   0.206   -7.1883   31.8017   -9.0620
3PE        H2F2    H   HCH2   0   0.206   -5.9615   31.9831   -7.8275
3PE        H2G1    H   HCH2   0   0.205   -4.5179   33.2347   -9.4492
3PE        H2G2    H   HCH2   0   0.205   -5.7511   33.0628  -10.6784
3PE        H2H1    H   HCH2   0   0.209   -6.1281   34.5080   -8.0155
3PE        H2H2    H   HCH2   0   0.210   -7.3555   34.3446   -9.2497
3PE        H2I1    H   HCH3   0   0.225   -6.2446   36.5769   -9.4034
3PE        H2I2    H   HCH3   0   0.215   -5.9217   35.6403  -10.8595
3PE        H2I3    H   HCH3   0   0.215   -4.6798   35.7978   -9.6225
#
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
3PE   P       O11   single        1.644 0.020     1.644
3PE   P       O12   deloc         1.491 0.020     1.491
3PE   P       O13   single        1.654 0.020     1.654
3PE   P       O14   deloc         1.492 0.020     1.492
3PE   N       C12   single        1.485 0.020     1.485
3PE   N       HN1   single        0.890 0.020     1.040
3PE   N       HN2   single        0.890 0.020     1.040
3PE   N       HN3   single        0.890 0.020     1.040
3PE   O11     C1    single        1.409 0.020     1.409
3PE   O13     C11   single        1.408 0.020     1.408
3PE   C11     C12   single        1.512 0.020     1.512
3PE   C11    H111   single        0.970 0.020     1.090
3PE   C11    H112   single        0.970 0.020     1.090
3PE   C12    H121   single        0.970 0.020     1.090
3PE   C12    H122   single        0.970 0.020     1.090
3PE   C1      C2    single        1.524 0.020     1.524
3PE   C1      H11   single        0.970 0.020     1.090
3PE   C1      H12   single        0.970 0.020     1.090
3PE   C2      C3    single        1.514 0.020     1.514
3PE   C2      O21   single        1.434 0.020     1.434
3PE   C2      H2    single        0.970 0.020     1.090
3PE   C3      O31   single        1.425 0.020     1.425
3PE   C3      H31   single        0.970 0.020     1.090
3PE   C3      H32   single        0.970 0.020     1.090
3PE   O31     C31   single        1.331 0.020     1.331
3PE   O32     C31   double        1.205 0.020     1.205
3PE   C31     C32   single        1.504 0.020     1.504
3PE   C32     C33   single        1.520 0.020     1.520
3PE   C32    H321   single        0.970 0.020     1.090
3PE   C32    H322   single        0.970 0.020     1.090
3PE   C33     C34   single        1.524 0.020     1.524
3PE   C33    H331   single        0.970 0.020     1.090
3PE   C33    H332   single        0.970 0.020     1.090
3PE   C34     C35   single        1.523 0.020     1.523
3PE   C34    H341   single        0.970 0.020     1.090
3PE   C34    H342   single        0.970 0.020     1.090
3PE   C35     C36   single        1.523 0.020     1.523
3PE   C35    H351   single        0.970 0.020     1.090
3PE   C35    H352   single        0.970 0.020     1.090
3PE   C36     C37   single        1.524 0.020     1.524
3PE   C36    H361   single        0.970 0.020     1.090
3PE   C36    H362   single        0.970 0.020     1.090
3PE   C37     C38   single        1.523 0.020     1.523
3PE   C37    H371   single        0.970 0.020     1.090
3PE   C37    H372   single        0.970 0.020     1.090
3PE   C38     C39   single        1.524 0.020     1.524
3PE   C38    H381   single        0.970 0.020     1.090
3PE   C38    H382   single        0.970 0.020     1.090
3PE   C39     C3A   single        1.524 0.020     1.524
3PE   C39    H391   single        0.970 0.020     1.090
3PE   C39    H392   single        0.970 0.020     1.090
3PE   C3A     C3B   single        1.523 0.020     1.523
3PE   C3A    H3A1   single        0.970 0.020     1.090
3PE   C3A    H3A2   single        0.970 0.020     1.090
3PE   C3B     C3C   single        1.523 0.020     1.523
3PE   C3B    H3B1   single        0.970 0.020     1.090
3PE   C3B    H3B2   single        0.970 0.020     1.090
3PE   C3C     C3D   single        1.523 0.020     1.523
3PE   C3C    H3C1   single        0.970 0.020     1.090
3PE   C3C    H3C2   single        0.970 0.020     1.090
3PE   C3D     C3E   single        1.523 0.020     1.523
3PE   C3D    H3D1   single        0.970 0.020     1.090
3PE   C3D    H3D2   single        0.970 0.020     1.090
3PE   C3E     C3F   single        1.523 0.020     1.523
3PE   C3E    H3E1   single        0.970 0.020     1.090
3PE   C3E    H3E2   single        0.970 0.020     1.090
3PE   C3F     C3G   single        1.523 0.020     1.523
3PE   C3F    H3F1   single        0.970 0.020     1.090
3PE   C3F    H3F2   single        0.970 0.020     1.090
3PE   C3G     C3H   single        1.524 0.020     1.524
3PE   C3G    H3G1   single        0.970 0.020     1.090
3PE   C3G    H3G2   single        0.970 0.020     1.090
3PE   C3H     C3I   single        1.522 0.020     1.522
3PE   C3H    H3H1   single        0.970 0.020     1.090
3PE   C3H    H3H2   single        0.970 0.020     1.090
3PE   C3I    H3I1   single        0.970 0.020     1.090
3PE   C3I    H3I2   single        0.970 0.020     1.090
3PE   C3I    H3I3   single        0.970 0.020     1.090
3PE   O21     C21   single        1.316 0.020     1.316
3PE   O22     C21   double        1.213 0.020     1.213
3PE   C21     C22   single        1.502 0.020     1.502
3PE   C22     C23   single        1.519 0.020     1.519
3PE   C22    H221   single        0.970 0.020     1.090
3PE   C22    H222   single        0.970 0.020     1.090
3PE   C23     C24   single        1.523 0.020     1.523
3PE   C23    H231   single        0.970 0.020     1.090
3PE   C23    H232   single        0.970 0.020     1.090
3PE   C24     C25   single        1.523 0.020     1.523
3PE   C24    H241   single        0.970 0.020     1.090
3PE   C24    H242   single        0.970 0.020     1.090
3PE   C25     C26   single        1.523 0.020     1.523
3PE   C25    H251   single        0.970 0.020     1.090
3PE   C25    H252   single        0.970 0.020     1.090
3PE   C26     C27   single        1.523 0.020     1.523
3PE   C26    H261   single        0.970 0.020     1.090
3PE   C26    H262   single        0.970 0.020     1.090
3PE   C27     C28   single        1.524 0.020     1.524
3PE   C27    H271   single        0.970 0.020     1.090
3PE   C27    H272   single        0.970 0.020     1.090
3PE   C28     C29   single        1.523 0.020     1.523
3PE   C28    H281   single        0.970 0.020     1.090
3PE   C28    H282   single        0.970 0.020     1.090
3PE   C29     C2A   single        1.524 0.020     1.524
3PE   C29    H291   single        0.970 0.020     1.090
3PE   C29    H292   single        0.970 0.020     1.090
3PE   C2A     C2B   single        1.523 0.020     1.523
3PE   C2A    H2A1   single        0.970 0.020     1.090
3PE   C2A    H2A2   single        0.970 0.020     1.090
3PE   C2B     C2C   single        1.524 0.020     1.524
3PE   C2B    H2B1   single        0.970 0.020     1.090
3PE   C2B    H2B2   single        0.970 0.020     1.090
3PE   C2C     C2D   single        1.524 0.020     1.524
3PE   C2C    H2C1   single        0.970 0.020     1.090
3PE   C2C    H2C2   single        0.970 0.020     1.090
3PE   C2D     C2E   single        1.524 0.020     1.524
3PE   C2D    H2D1   single        0.970 0.020     1.090
3PE   C2D    H2D2   single        0.970 0.020     1.090
3PE   C2E     C2F   single        1.524 0.020     1.524
3PE   C2E    H2E1   single        0.970 0.020     1.090
3PE   C2E    H2E2   single        0.970 0.020     1.090
3PE   C2F     C2G   single        1.523 0.020     1.523
3PE   C2F    H2F1   single        0.970 0.020     1.090
3PE   C2F    H2F2   single        0.970 0.020     1.090
3PE   C2G     C2H   single        1.524 0.020     1.524
3PE   C2G    H2G1   single        0.970 0.020     1.090
3PE   C2G    H2G2   single        0.970 0.020     1.090
3PE   C2H     C2I   single        1.522 0.020     1.522
3PE   C2H    H2H1   single        0.970 0.020     1.090
3PE   C2H    H2H2   single        0.970 0.020     1.090
3PE   C2I    H2I1   single        0.970 0.020     1.090
3PE   C2I    H2I2   single        0.970 0.020     1.090
3PE   C2I    H2I3   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
3PE   O14     P       O13         104.77 3.000
3PE   O14     P       O12         123.79 3.000
3PE   O13     P       O12         109.58 3.000
3PE   O14     P       O11         110.06 3.000
3PE   O13     P       O11         101.28 3.000
3PE   O12     P       O11         105.20 3.000
3PE   HN3     N       HN2         107.01 3.000
3PE   HN3     N       HN1         106.91 3.000
3PE   HN2     N       HN1         107.67 3.000
3PE   HN3     N       C12         110.98 3.000
3PE   HN2     N       C12         112.85 3.000
3PE   HN1     N       C12         111.14 3.000
3PE   C1      O11     P           119.26 3.000
3PE   C11     O13     P           119.74 3.000
3PE  H112     C11    H111         106.64 3.000
3PE  H112     C11     C12         110.16 3.000
3PE  H111     C11     C12         107.62 3.000
3PE  H112     C11     O13         111.93 3.000
3PE  H111     C11     O13         112.13 3.000
3PE   C12     C11     O13         108.28 3.000
3PE  H122     C12    H121         108.51 3.000
3PE  H122     C12     C11         110.42 3.000
3PE  H121     C12     C11         111.58 3.000
3PE  H122     C12     N           107.79 3.000
3PE  H121     C12     N           106.90 3.000
3PE   C11     C12     N           111.48 3.000
3PE   H12     C1      H11         106.69 3.000
3PE   H12     C1      C2          107.91 3.000
3PE   H11     C1      C2          109.73 3.000
3PE   H12     C1      O11         111.70 3.000
3PE   H11     C1      O11         111.79 3.000
3PE   C2      C1      O11         108.93 3.000
3PE   H2      C2      O21         110.10 3.000
3PE   H2      C2      C3          109.59 3.000
3PE   O21     C2      C3          105.02 3.000
3PE   H2      C2      C1          108.29 3.000
3PE   O21     C2      C1          112.36 3.000
3PE   C3      C2      C1          111.44 3.000
3PE   H32     C3      H31         108.26 3.000
3PE   H32     C3      O31         110.59 3.000
3PE   H31     C3      O31         110.80 3.000
3PE   H32     C3      C2          109.00 3.000
3PE   H31     C3      C2          110.97 3.000
3PE   O31     C3      C2          107.23 3.000
3PE   C31     O31     C3          118.24 3.000
3PE   C32     C31     O32         125.68 3.000
3PE   C32     C31     O31         111.17 3.000
3PE   O32     C31     O31         123.15 3.000
3PE  H322     C32    H321         105.35 3.000
3PE  H322     C32     C33         110.42 3.000
3PE  H321     C32     C33         110.47 3.000
3PE  H322     C32     C31         108.14 3.000
3PE  H321     C32     C31         107.96 3.000
3PE   C33     C32     C31         114.09 3.000
3PE  H332     C33    H331         106.46 3.000
3PE  H332     C33     C34         109.44 3.000
3PE  H331     C33     C34         109.53 3.000
3PE  H332     C33     C32         109.86 3.000
3PE  H331     C33     C32         109.97 3.000
3PE   C34     C33     C32         111.44 3.000
3PE  H342     C34    H341         105.96 3.000
3PE  H342     C34     C35         109.23 3.000
3PE  H341     C34     C35         109.26 3.000
3PE  H342     C34     C33         109.37 3.000
3PE  H341     C34     C33         109.41 3.000
3PE   C35     C34     C33         113.35 3.000
3PE  H352     C35    H351         106.07 3.000
3PE  H352     C35     C36         109.49 3.000
3PE  H351     C35     C36         109.49 3.000
3PE  H352     C35     C34         109.43 3.000
3PE  H351     C35     C34         109.41 3.000
3PE   C36     C35     C34         112.73 3.000
3PE  H362     C36    H361         105.90 3.000
3PE  H362     C36     C37         109.15 3.000
3PE  H361     C36     C37         109.22 3.000
3PE  H362     C36     C35         109.19 3.000
3PE  H361     C36     C35         109.28 3.000
3PE   C37     C36     C35         113.79 3.000
3PE  H372     C37    H371         106.03 3.000
3PE  H372     C37     C38         109.44 3.000
3PE  H371     C37     C38         109.52 3.000
3PE  H372     C37     C36         109.36 3.000
3PE  H371     C37     C36         109.50 3.000
3PE   C38     C37     C36         112.77 3.000
3PE  H382     C38    H381         105.87 3.000
3PE  H382     C38     C39         109.11 3.000
3PE  H381     C38     C39         109.24 3.000
3PE  H382     C38     C37         109.12 3.000
3PE  H381     C38     C37         109.31 3.000
3PE   C39     C38     C37         113.89 3.000
3PE  H392     C39    H391         106.01 3.000
3PE  H392     C39     C3A         109.42 3.000
3PE  H391     C39     C3A         109.52 3.000
3PE  H392     C39     C38         109.34 3.000
3PE  H391     C39     C38         109.55 3.000
3PE   C3A     C39     C38         112.76 3.000
3PE  H3A2     C3A    H3A1         105.85 3.000
3PE  H3A2     C3A     C3B         109.14 3.000
3PE  H3A1     C3A     C3B         109.26 3.000
3PE  H3A2     C3A     C39         109.08 3.000
3PE  H3A1     C3A     C39         109.32 3.000
3PE   C3B     C3A     C39         113.88 3.000
3PE  H3B2     C3B    H3B1         106.00 3.000
3PE  H3B2     C3B     C3C         109.48 3.000
3PE  H3B1     C3B     C3C         109.40 3.000
3PE  H3B2     C3B     C3A         109.56 3.000
3PE  H3B1     C3B     C3A         109.34 3.000
3PE   C3C     C3B     C3A         112.83 3.000
3PE  H3C2     C3C    H3C1         105.87 3.000
3PE  H3C2     C3C     C3D         109.27 3.000
3PE  H3C1     C3C     C3D         109.19 3.000
3PE  H3C2     C3C     C3B         109.33 3.000
3PE  H3C1     C3C     C3B         109.11 3.000
3PE   C3D     C3C     C3B         113.77 3.000
3PE  H3D2     C3D    H3D1         105.98 3.000
3PE  H3D2     C3D     C3E         109.42 3.000
3PE  H3D1     C3D     C3E         109.39 3.000
3PE  H3D2     C3D     C3C         109.52 3.000
3PE  H3D1     C3D     C3C         109.33 3.000
3PE   C3E     C3D     C3C         112.97 3.000
3PE  H3E2     C3E    H3E1         105.89 3.000
3PE  H3E2     C3E     C3F         109.26 3.000
3PE  H3E1     C3E     C3F         109.29 3.000
3PE  H3E2     C3E     C3D         109.17 3.000
3PE  H3E1     C3E     C3D         109.33 3.000
3PE   C3F     C3E     C3D         113.61 3.000
3PE  H3F2     C3F    H3F1         105.96 3.000
3PE  H3F2     C3F     C3G         109.37 3.000
3PE  H3F1     C3F     C3G         109.37 3.000
3PE  H3F2     C3F     C3E         109.45 3.000
3PE  H3F1     C3F     C3E         109.33 3.000
3PE   C3G     C3F     C3E         113.12 3.000
3PE  H3G2     C3G    H3G1         105.89 3.000
3PE  H3G2     C3G     C3H         109.28 3.000
3PE  H3G1     C3G     C3H         109.26 3.000
3PE  H3G2     C3G     C3F         109.27 3.000
3PE  H3G1     C3G     C3F         109.36 3.000
3PE   C3H     C3G     C3F         113.49 3.000
3PE  H3H2     C3H    H3H1         105.99 3.000
3PE  H3H2     C3H     C3I         109.62 3.000
3PE  H3H1     C3H     C3I         109.58 3.000
3PE  H3H2     C3H     C3G         109.25 3.000
3PE  H3H1     C3H     C3G         109.29 3.000
3PE   C3I     C3H     C3G         112.88 3.000
3PE  H3I3     C3I    H3I2         107.42 3.000
3PE  H3I3     C3I    H3I1         107.62 3.000
3PE  H3I2     C3I    H3I1         107.64 3.000
3PE  H3I3     C3I     C3H         111.15 3.000
3PE  H3I2     C3I     C3H         111.16 3.000
3PE  H3I1     C3I     C3H         111.66 3.000
3PE   C21     O21     C2          121.04 3.000
3PE   C22     C21     O22         125.04 3.000
3PE   C22     C21     O21         111.65 3.000
3PE   O22     C21     O21         123.31 3.000
3PE  H222     C22    H221         105.25 3.000
3PE  H222     C22     C23         110.48 3.000
3PE  H221     C22     C23         110.60 3.000
3PE  H222     C22     C21         107.69 3.000
3PE  H221     C22     C21         107.97 3.000
3PE   C23     C22     C21         114.40 3.000
3PE  H232     C23    H231         106.48 3.000
3PE  H232     C23     C24         109.71 3.000
3PE  H231     C23     C24         108.81 3.000
3PE  H232     C23     C22         110.15 3.000
3PE  H231     C23     C22         110.17 3.000
3PE   C24     C23     C22         111.39 3.000
3PE  H242     C24    H241         106.09 3.000
3PE  H242     C24     C25         109.45 3.000
3PE  H241     C24     C25         109.31 3.000
3PE  H242     C24     C23         109.18 3.000
3PE  H241     C24     C23         109.36 3.000
3PE   C25     C24     C23         113.20 3.000
3PE  H252     C25    H251         106.11 3.000
3PE  H252     C25     C26         109.48 3.000
3PE  H251     C25     C26         109.39 3.000
3PE  H252     C25     C24         109.44 3.000
3PE  H251     C25     C24         109.46 3.000
3PE   C26     C25     C24         112.74 3.000
3PE  H262     C26    H261         105.98 3.000
3PE  H262     C26     C27         109.25 3.000
3PE  H261     C26     C27         109.32 3.000
3PE  H262     C26     C25         109.27 3.000
3PE  H261     C26     C25         109.16 3.000
3PE   C27     C26     C25         113.58 3.000
3PE  H272     C27    H271         106.04 3.000
3PE  H272     C27     C28         109.36 3.000
3PE  H271     C27     C28         109.40 3.000
3PE  H272     C27     C26         109.45 3.000
3PE  H271     C27     C26         109.37 3.000
3PE   C28     C27     C26         112.99 3.000
3PE  H282     C28    H281         105.96 3.000
3PE  H282     C28     C29         109.26 3.000
3PE  H281     C28     C29         109.30 3.000
3PE  H282     C28     C27         109.31 3.000
3PE  H281     C28     C27         109.19 3.000
3PE   C29     C28     C27         113.54 3.000
3PE  H292     C29    H291         106.01 3.000
3PE  H292     C29     C2A         109.35 3.000
3PE  H291     C29     C2A         109.37 3.000
3PE  H292     C29     C28         109.42 3.000
3PE  H291     C29     C28         109.33 3.000
3PE   C2A     C29     C28         113.12 3.000
3PE  H2A2     C2A    H2A1         105.96 3.000
3PE  H2A2     C2A     C2B         109.28 3.000
3PE  H2A1     C2A     C2B         109.30 3.000
3PE  H2A2     C2A     C29         109.34 3.000
3PE  H2A1     C2A     C29         109.22 3.000
3PE   C2B     C2A     C29         113.47 3.000
3PE  H2B2     C2B    H2B1         105.99 3.000
3PE  H2B2     C2B     C2C         109.34 3.000
3PE  H2B1     C2B     C2C         109.35 3.000
3PE  H2B2     C2B     C2A         109.30 3.000
3PE  H2B1     C2B     C2A         109.41 3.000
3PE   C2C     C2B     C2A         113.19 3.000
3PE  H2C2     C2C    H2C1         105.96 3.000
3PE  H2C2     C2C     C2D         109.29 3.000
3PE  H2C1     C2C     C2D         109.32 3.000
3PE  H2C2     C2C     C2B         109.24 3.000
3PE  H2C1     C2C     C2B         109.36 3.000
3PE   C2D     C2C     C2B         113.41 3.000
3PE  H2D2     C2D    H2D1         105.98 3.000
3PE  H2D2     C2D     C2E         109.32 3.000
3PE  H2D1     C2D     C2E         109.36 3.000
3PE  H2D2     C2D     C2C         109.28 3.000
3PE  H2D1     C2D     C2C         109.40 3.000
3PE   C2E     C2D     C2C         113.25 3.000
3PE  H2E2     C2E    H2E1         105.96 3.000
3PE  H2E2     C2E     C2F         109.34 3.000
3PE  H2E1     C2E     C2F         109.28 3.000
3PE  H2E2     C2E     C2D         109.38 3.000
3PE  H2E1     C2E     C2D         109.25 3.000
3PE   C2F     C2E     C2D         113.36 3.000
3PE  H2F2     C2F    H2F1         105.97 3.000
3PE  H2F2     C2F     C2G         109.30 3.000
3PE  H2F1     C2F     C2G         109.37 3.000
3PE  H2F2     C2F     C2E         109.27 3.000
3PE  H2F1     C2F     C2E         109.38 3.000
3PE   C2G     C2F     C2E         113.29 3.000
3PE  H2G2     C2G    H2G1         105.93 3.000
3PE  H2G2     C2G     C2H         109.31 3.000
3PE  H2G1     C2G     C2H         109.25 3.000
3PE  H2G2     C2G     C2F         109.41 3.000
3PE  H2G1     C2G     C2F         109.29 3.000
3PE   C2H     C2G     C2F         113.37 3.000
3PE  H2H2     C2H    H2H1         106.00 3.000
3PE  H2H2     C2H     C2I         109.58 3.000
3PE  H2H1     C2H     C2I         109.57 3.000
3PE  H2H2     C2H     C2G         109.31 3.000
3PE  H2H1     C2H     C2G         109.21 3.000
3PE   C2I     C2H     C2G         112.94 3.000
3PE  H2I3     C2I    H2I2         107.42 3.000
3PE  H2I3     C2I    H2I1         107.66 3.000
3PE  H2I2     C2I    H2I1         107.61 3.000
3PE  H2I3     C2I     C2H         111.14 3.000
3PE  H2I2     C2I     C2H         111.20 3.000
3PE  H2I1     C2I     C2H         111.63 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
3PE Var_01         C2      C1      O11     P          -169.68  30.0 3
3PE Var_02         C12     C11     O13     P          -172.54  30.0 3
3PE Var_03         O13     C11     C12     N            53.51  30.0 2
3PE Var_04         O22     C21     O21     C2            4.36  30.0 3
3PE Var_05         O32     C31     O31     C3           -1.71  30.0 3
3PE Var_06         C33     C32     C31     O31        -177.55  30.0 3
3PE Var_07         C34     C33     C32     C31         178.86  30.0 3
3PE Var_08         C35     C34     C33     C32        -179.74  30.0 3
3PE Var_09         C36     C35     C34     C33         179.85  30.0 3
3PE Var_10         C37     C36     C35     C34         179.65  30.0 3
3PE Var_11         C38     C37     C36     C35        -179.61  30.0 3
3PE Var_12         C39     C38     C37     C36         179.18  30.0 3
3PE Var_13         C3A     C39     C38     C37        -179.27  30.0 3
3PE Var_14         C3B     C3A     C39     C38         179.00  30.0 3
3PE Var_15         C3C     C3B     C3A     C39        -179.26  30.0 3
3PE Var_16         C3D     C3C     C3B     C3A         179.16  30.0 3
3PE Var_17         C3E     C3D     C3C     C3B        -179.26  30.0 3
3PE Var_18         C3F     C3E     C3D     C3C         179.47  30.0 3
3PE Var_19         C3G     C3F     C3E     C3D        -179.53  30.0 3
3PE Var_20         C3H     C3G     C3F     C3E         179.75  30.0 3
3PE Var_21         C3I     C3H     C3G     C3F        -179.83  30.0 3
3PE Var_22         C23     C22     C21     O21         179.49  30.0 3
3PE Var_23         C24     C23     C22     C21         178.27  30.0 3
3PE Var_24         C25     C24     C23     C22         179.09  30.0 3
3PE Var_25         C26     C25     C24     C23         179.65  30.0 3
3PE Var_26         C27     C26     C25     C24         179.92  30.0 3
3PE Var_27         C28     C27     C26     C25         179.74  30.0 3
3PE Var_28         C29     C28     C27     C26        -179.94  30.0 3
3PE Var_29         C2A     C29     C28     C27         179.68  30.0 3
3PE Var_30         C2B     C2A     C29     C28        -179.79  30.0 3
3PE Var_31         C2C     C2B     C2A     C29         179.63  30.0 3
3PE Var_32         C2D     C2C     C2B     C2A        -179.62  30.0 3
3PE Var_33         C2E     C2D     C2C     C2B         179.53  30.0 3
3PE Var_34         C2F     C2E     C2D     C2C        -179.49  30.0 3
3PE Var_35         C2G     C2F     C2E     C2D         179.41  30.0 3
3PE Var_36         C2H     C2G     C2F     C2E        -179.44  30.0 3
3PE Var_37         C2I     C2H     C2G     C2F         179.52  30.0 3
3PE Var_38         HN1     N       C12     C11         176.98  30.0 3
3PE Var_39         H31     C3      O31     C31         -54.77  30.0 2
3PE Var_40        H3I1     C3I     C3H     C3G         179.99  30.0 3
3PE Var_41        H2I1     C2I     C2H     C2G        -179.60  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
3PE chir_01   C2      C1      C3      O21   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
3PE plan-1    O31 0.020
3PE plan-1    O32 0.020
3PE plan-1    C31 0.020
3PE plan-1    C32 0.020
3PE plan-2    O21 0.020
3PE plan-2    O22 0.020
3PE plan-2    C21 0.020
3PE plan-2    C22 0.020
