# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 23:13:27 2021
#   Inital geometry file: a 258 line input string
#   Ligand name: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(5Z)-tetradec-5-enoyloxy]propyl (11Z)-octadec-11-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)CO[P](O)(=O)OCCN
#
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
 ZPE  ZPE  '(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(5Z)-tetradec-5-enoyloxy]propyl (11Z)-octadec-11-enoate'  ligand  117  47  .  2021-08-25  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZPE
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
 ZPE  N     N  NH2   0  -0.791  -24.3349   9.4340  -20.8696
 ZPE  P     P  P     0   1.486  -28.6161   8.9568  -19.7814
 ZPE  C'    C  C     0   0.578  -25.8429   6.3107  -17.2210
 ZPE  O'    O  O     0  -0.427  -25.4470   7.2358  -16.5579
 ZPE  C1    C  CH2   0  -0.225  -28.3787   8.1176  -17.2760
 ZPE  C2    C  CH1   0  -0.061  -28.1053   6.7712  -16.6362
 ZPE  O2    O  O2    0  -0.456  -27.1368   6.0206  -17.3710
 ZPE  C3    C  CH2   0  -0.168  -29.3531   5.9181  -16.5722
 ZPE  O3    O  O2    0  -0.449  -29.0470   4.7695  -15.7863
 ZPE  C4    C  CH2   0  -0.193  -26.2996   8.0058  -20.5412
 ZPE  C5    C  CH2   0  -0.316  -24.8259   8.2054  -20.2756
 ZPE  CB    C  C     0   0.580  -29.9864   3.8332  -15.6826
 ZPE  OB    O  O     0  -0.452  -31.0707   3.9349  -16.2018
 ZPE  C1'   C  CH2   0  -0.553  -24.9707   5.3203  -17.9405
 ZPE  C1B   C  CH2   0  -0.560  -29.5439   2.6720  -14.8351
 ZPE  O1P   O  OH1   0  -0.735  -28.8674  10.4151  -19.1915
 ZPE  C2'   C  CH2   0  -0.453  -24.8471   4.0143  -17.1458
 ZPE  C2B   C  CH2   0  -0.440  -28.1906   2.0784  -15.2225
 ZPE  O2P   O  O     0  -0.696  -29.3741   8.5462  -20.9768
 ZPE  C3'   C  CH2   0  -0.494  -24.1505   4.1890  -15.7970
 ZPE  C3B   C  CH2   0  -0.436  -28.1160   1.6096  -16.6708
 ZPE  O3P   O  O2    0  -0.589  -28.8863   7.9163  -18.5943
 ZPE  C4'   C  C1    0  -0.198  -24.0446   2.8966  -15.0496
 ZPE  C4B   C  CH2   0  -0.444  -26.8851   0.7494  -16.9352
 ZPE  O4P   O  O2    0  -0.586  -27.0362   9.0730  -19.9227
 ZPE  C5'   C  C1    0  -0.220  -24.6030   2.6281  -13.8701
 ZPE  C5B   C  CH2   0  -0.429  -26.5872   0.5311  -18.4159
 ZPE  C6'   C  CH2   0  -0.500  -25.4164   3.5908  -13.0539
 ZPE  C6B   C  CH2   0  -0.430  -27.7301  -0.0801  -19.2231
 ZPE  C7'   C  CH2   0  -0.424  -24.5425   4.5100  -12.1969
 ZPE  C7B   C  CH2   0  -0.418  -28.1781  -1.4510  -18.7315
 ZPE  C8'   C  CH2   0  -0.431  -25.3510   5.5492  -11.4263
 ZPE  C8B   C  CH2   0  -0.407  -29.2669  -2.0637  -19.6036
 ZPE  C9'   C  CH2   0  -0.430  -24.4954   6.6103  -10.7240
 ZPE  C9B   C  CH2   0  -0.490  -29.6955  -3.4543  -19.1306
 ZPE  CA'   C  CH2   0  -0.420  -24.2497   7.8766  -11.5452
 ZPE  CAA   C  C1    0  -0.222  -30.8095  -4.0232  -19.9560
 ZPE  CB'   C  CH2   0  -0.416  -23.5377   7.6679  -12.8768
 ZPE  CBA   C  C1    0  -0.204  -30.6949  -4.9027  -20.9504
 ZPE  CC'   C  CH2   0  -0.408  -23.2164   8.9746  -13.5932
 ZPE  CCA   C  CH2   0  -0.494  -29.4356  -5.5375  -21.4517
 ZPE  CD'   C  CH3   0  -0.674  -22.4859   8.7551  -14.9112
 ZPE  CDA   C  CH2   0  -0.420  -29.3742  -7.0347  -21.1360
 ZPE  CEA   C  CH2   0  -0.423  -28.2008  -7.7529  -21.7961
 ZPE  CFA   C  CH2   0  -0.414  -26.8285  -7.2852  -21.3251
 ZPE  CGA   C  CH2   0  -0.418  -25.6844  -8.0460  -21.9842
 ZPE  CHA   C  CH3   0  -0.661  -24.3137  -7.5815  -21.5122
 ZPE  HN    H  HNH2  0   0.354  -23.3717   9.5751  -20.5954
 ZPE  HNA   H  HNH2  0   0.342  -24.3232   9.3421  -21.8779
 ZPE  H1    H  HCH2  0   0.268  -29.1218   8.6461  -16.6742
 ZPE  H1A   H  HCH2  0   0.267  -27.4689   8.7195  -17.2779
 ZPE  H2    H  HCH1  0   0.274  -27.7449   6.9702  -15.6217
 ZPE  H3    H  HCH2  0   0.252  -30.1555   6.4944  -16.1050
 ZPE  H3A   H  HCH2  0   0.254  -29.6796   5.6238  -17.5711
 ZPE  H4    H  HCH2  0   0.250  -26.5009   8.0004  -21.6155
 ZPE  H4A   H  HCH2  0   0.232  -26.6141   7.0384  -20.1397
 ZPE  H5    H  HCH2  0   0.214  -24.3228   7.2954  -20.6325
 ZPE  H5A   H  HCH2  0   0.229  -24.6580   8.2469  -19.1966
 ZPE  H1'   H  HCH2  0   0.274  -25.3883   5.1001  -18.9250
 ZPE  H1'A  H  HCH2  0   0.265  -23.9860   5.7662  -18.0841
 ZPE  H1B   H  HCH2  0   0.280  -29.5100   3.0130  -13.7955
 ZPE  H1BA  H  HCH2  0   0.259  -30.3211   1.9097  -14.8941
 ZPE  HO1P  H  HOH1  0   0.505  -29.8004  10.6485  -19.0911
 ZPE  H2'   H  HCH2  0   0.249  -25.8387   3.5816  -16.9964
 ZPE  H2'A  H  HCH2  0   0.250  -24.2902   3.2993  -17.7560
 ZPE  H2B   H  HCH2  0   0.244  -27.3935   2.7991  -15.0315
 ZPE  H2BA  H  HCH2  0   0.234  -27.9997   1.2360  -14.5523
 ZPE  H3'   H  HCH2  0   0.238  -23.1468   4.5932  -15.9695
 ZPE  H3'A  H  HCH2  0   0.235  -24.6737   4.9342  -15.1943
 ZPE  H3B   H  HCH2  0   0.223  -29.0217   1.0483  -16.9237
 ZPE  H3BA  H  HCH2  0   0.214  -28.1048   2.4789  -17.3394
 ZPE  H4'   H  H     0   0.232  -23.4652   2.1166  -15.5365
 ZPE  H4B   H  HCH2  0   0.232  -26.0129   1.2190  -16.4711
 ZPE  H4BA  H  HCH2  0   0.219  -27.0083  -0.2117  -16.4260
 ZPE  H5'   H  H     0   0.231  -24.4352   1.6460  -13.4388
 ZPE  H5B   H  HCH2  0   0.215  -26.3151   1.4934  -18.8625
 ZPE  H5BA  H  HCH2  0   0.216  -25.7027  -0.1074  -18.5090
 ZPE  H6'   H  HCH2  0   0.216  -26.0426   4.2102  -13.7040
 ZPE  H6'A  H  HCH2  0   0.237  -26.1067   3.0373  -12.4119
 ZPE  H6B   H  HCH2  0   0.213  -28.5879   0.5999  -19.2280
 ZPE  H6BA  H  HCH2  0   0.219  -27.4135  -0.1634  -20.2677
 ZPE  H7'   H  HCH2  0   0.223  -23.9544   3.9115  -11.4940
 ZPE  H7'A  H  HCH2  0   0.228  -23.8169   5.0027  -12.8483
 ZPE  H7B   H  HCH2  0   0.208  -27.3158  -2.1267  -18.7004
 ZPE  H7BA  H  HCH2  0   0.213  -28.5435  -1.3798  -17.7015
 ZPE  H8'   H  HCH2  0   0.208  -26.0507   6.0461  -12.1086
 ZPE  H8'A  H  HCH2  0   0.224  -25.9747   5.0279  -10.6940
 ZPE  H8B   H  HCH2  0   0.214  -30.1367  -1.3985  -19.6241
 ZPE  H8BA  H  HCH2  0   0.214  -28.9132  -2.1340  -20.6375
 ZPE  H9'   H  HCH2  0   0.224  -24.9804   6.9058   -9.7902
 ZPE  H9'A  H  HCH2  0   0.211  -23.5346   6.1713  -10.4333
 ZPE  H9B   H  HCH2  0   0.225  -28.8269  -4.1170  -19.1354
 ZPE  H9BA  H  HCH2  0   0.228  -30.0220  -3.3884  -18.0879
 ZPE  HA'   H  HCH2  0   0.206  -25.2103   8.3714  -11.7285
 ZPE  HA'A  H  HCH2  0   0.212  -23.6626   8.5746  -10.9387
 ZPE  HAA   H  H     0   0.227  -31.8032  -3.6491  -19.7247
 ZPE  HB'   H  HCH2  0   0.202  -22.6081   7.1109  -12.7116
 ZPE  HB'A  H  HCH2  0   0.213  -24.1499   7.0487  -13.5411
 ZPE  HBA   H  H     0   0.227  -31.6046  -5.2142  -21.4580
 ZPE  HC'   H  HCH2  0   0.207  -24.1452   9.5239  -13.7766
 ZPE  HC'A  H  HCH2  0   0.207  -22.6125   9.6089  -12.9364
 ZPE  HCA   H  HCH2  0   0.227  -29.3852  -5.4081  -22.5388
 ZPE  HCAA  H  HCH2  0   0.230  -28.5577  -5.0329  -21.0447
 ZPE  HD'   H  HCH3  0   0.220  -22.2636   9.7001  -15.4091
 ZPE  HD'A  H  HCH3  0   0.210  -21.5376   8.2372  -14.7529
 ZPE  HD'B  H  HCH3  0   0.232  -23.0859   8.1507  -15.5932
 ZPE  HDA   H  HCH2  0   0.214  -29.3282  -7.1696  -20.0504
 ZPE  HDAA  H  HCH2  0   0.222  -30.3071  -7.5050  -21.4621
 ZPE  HEA   H  HCH2  0   0.218  -28.2915  -8.8274  -21.6078
 ZPE  HEAA  H  HCH2  0   0.207  -28.2709  -7.6310  -22.8829
 ZPE  HFA   H  HCH2  0   0.213  -26.7053  -6.2162  -21.5265
 ZPE  HFAA  H  HCH2  0   0.206  -26.7608  -7.3971  -20.2367
 ZPE  HGA   H  HCH2  0   0.210  -25.7984  -9.1163  -21.7854
 ZPE  HGAA  H  HCH2  0   0.210  -25.7561  -7.9319  -23.0705
 ZPE  HHA   H  HCH3  0   0.225  -23.5111  -8.1340  -22.0022
 ZPE  HHAA  H  HCH3  0   0.216  -24.1631  -6.5214  -21.7244
 ZPE  HHAB  H  HCH3  0   0.216  -24.2001  -7.7193  -20.4353

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
 ZPE  N    C5    single  1.450  0.020  1.450
 ZPE  P    O1P   single  1.593  0.020  1.593
 ZPE  P    O4P   single  1.590  0.020  1.590
 ZPE  P    O3P   single  1.601  0.020  1.601
 ZPE  C'   O'    double  1.205  0.020  1.205
 ZPE  C1   C2    single  1.516  0.020  1.516
 ZPE  O2   C'    single  1.334  0.020  1.334
 ZPE  O2   C2    single  1.429  0.020  1.429
 ZPE  C3   C2    single  1.513  0.020  1.513
 ZPE  C3   O3    single  1.425  0.020  1.425
 ZPE  C4   C5    single  1.511  0.020  1.511
 ZPE  CB   O3    single  1.330  0.020  1.330
 ZPE  CB   C1B   single  1.504  0.020  1.504
 ZPE  OB   CB    double  1.207  0.020  1.207
 ZPE  C1'  C'    single  1.503  0.020  1.503
 ZPE  C1'  C2'   single  1.534  0.020  1.534
 ZPE  C1B  C2B   single  1.528  0.020  1.528
 ZPE  C2'  C3'   single  1.528  0.020  1.528
 ZPE  O2P  P     double  1.474  0.020  1.474
 ZPE  C3'  C4'   single  1.497  0.020  1.497
 ZPE  C3B  C2B   single  1.524  0.020  1.524
 ZPE  C3B  C4B   single  1.525  0.020  1.525
 ZPE  O3P  C1    single  1.427  0.020  1.427
 ZPE  C4'  C5'   double  1.332  0.020  1.332
 ZPE  O4P  C4    single  1.437  0.020  1.437
 ZPE  C5'  C6'   single  1.502  0.020  1.502
 ZPE  C5B  C4B   single  1.526  0.020  1.526
 ZPE  C6'  C7'   single  1.531  0.020  1.531
 ZPE  C6B  C5B   single  1.527  0.020  1.527
 ZPE  C6B  C7B   single  1.524  0.020  1.524
 ZPE  C7'  C8'   single  1.526  0.020  1.526
 ZPE  C8'  C9'   single  1.533  0.020  1.533
 ZPE  C8B  C7B   single  1.524  0.020  1.524
 ZPE  C8B  C9B   single  1.530  0.020  1.530
 ZPE  CA'  C9'   single  1.529  0.020  1.529
 ZPE  CAA  C9B   single  1.499  0.020  1.499
 ZPE  CB'  CA'   single  1.524  0.020  1.524
 ZPE  CBA  CAA   double  1.332  0.020  1.332
 ZPE  CBA  CCA   single  1.497  0.020  1.497
 ZPE  CC'  CB'   single  1.524  0.020  1.524
 ZPE  CCA  CDA   single  1.531  0.020  1.531
 ZPE  CD'  CC'   single  1.523  0.020  1.523
 ZPE  CEA  CDA   single  1.526  0.020  1.526
 ZPE  CEA  CFA   single  1.524  0.020  1.524
 ZPE  CGA  CFA   single  1.524  0.020  1.524
 ZPE  CGA  CHA   single  1.522  0.020  1.522
 ZPE  N    HN    single  0.890  0.020  1.040
 ZPE  N    HNA   single  0.890  0.020  1.040
 ZPE  C1   H1    single  0.970  0.020  1.090
 ZPE  C1   H1A   single  0.970  0.020  1.090
 ZPE  C2   H2    single  0.970  0.020  1.090
 ZPE  C3   H3    single  0.970  0.020  1.090
 ZPE  C3   H3A   single  0.970  0.020  1.090
 ZPE  C4   H4    single  0.970  0.020  1.090
 ZPE  C4   H4A   single  0.970  0.020  1.090
 ZPE  C5   H5    single  0.970  0.020  1.090
 ZPE  C5   H5A   single  0.970  0.020  1.090
 ZPE  C1'  H1'   single  0.970  0.020  1.090
 ZPE  C1'  H1'A  single  0.970  0.020  1.090
 ZPE  C1B  H1B   single  0.970  0.020  1.090
 ZPE  C1B  H1BA  single  0.970  0.020  1.090
 ZPE  O1P  HO1P  single  0.850  0.020  0.980
 ZPE  C2'  H2'   single  0.970  0.020  1.090
 ZPE  C2'  H2'A  single  0.970  0.020  1.090
 ZPE  C2B  H2B   single  0.970  0.020  1.090
 ZPE  C2B  H2BA  single  0.970  0.020  1.090
 ZPE  C3'  H3'   single  0.970  0.020  1.090
 ZPE  C3'  H3'A  single  0.970  0.020  1.090
 ZPE  C3B  H3B   single  0.970  0.020  1.090
 ZPE  C3B  H3BA  single  0.970  0.020  1.090
 ZPE  C4'  H4'   single  0.930  0.020  1.080
 ZPE  C4B  H4B   single  0.970  0.020  1.090
 ZPE  C4B  H4BA  single  0.970  0.020  1.090
 ZPE  C5'  H5'   single  0.930  0.020  1.080
 ZPE  C5B  H5B   single  0.970  0.020  1.090
 ZPE  C5B  H5BA  single  0.970  0.020  1.090
 ZPE  C6'  H6'   single  0.970  0.020  1.090
 ZPE  C6'  H6'A  single  0.970  0.020  1.090
 ZPE  C6B  H6B   single  0.970  0.020  1.090
 ZPE  C6B  H6BA  single  0.970  0.020  1.090
 ZPE  C7'  H7'   single  0.970  0.020  1.090
 ZPE  C7'  H7'A  single  0.970  0.020  1.090
 ZPE  C7B  H7B   single  0.970  0.020  1.090
 ZPE  C7B  H7BA  single  0.970  0.020  1.090
 ZPE  C8'  H8'   single  0.970  0.020  1.090
 ZPE  C8'  H8'A  single  0.970  0.020  1.090
 ZPE  C8B  H8B   single  0.970  0.020  1.090
 ZPE  C8B  H8BA  single  0.970  0.020  1.090
 ZPE  C9'  H9'   single  0.970  0.020  1.090
 ZPE  C9'  H9'A  single  0.970  0.020  1.090
 ZPE  C9B  H9B   single  0.970  0.020  1.090
 ZPE  C9B  H9BA  single  0.970  0.020  1.090
 ZPE  CA'  HA'   single  0.970  0.020  1.090
 ZPE  CA'  HA'A  single  0.970  0.020  1.090
 ZPE  CAA  HAA   single  0.930  0.020  1.080
 ZPE  CB'  HB'   single  0.970  0.020  1.090
 ZPE  CB'  HB'A  single  0.970  0.020  1.090
 ZPE  CBA  HBA   single  0.930  0.020  1.080
 ZPE  CC'  HC'   single  0.970  0.020  1.090
 ZPE  CC'  HC'A  single  0.970  0.020  1.090
 ZPE  CCA  HCA   single  0.970  0.020  1.090
 ZPE  CCA  HCAA  single  0.970  0.020  1.090
 ZPE  CD'  HD'   single  0.970  0.020  1.090
 ZPE  CD'  HD'A  single  0.970  0.020  1.090
 ZPE  CD'  HD'B  single  0.970  0.020  1.090
 ZPE  CDA  HDA   single  0.970  0.020  1.090
 ZPE  CDA  HDAA  single  0.970  0.020  1.090
 ZPE  CEA  HEA   single  0.970  0.020  1.090
 ZPE  CEA  HEAA  single  0.970  0.020  1.090
 ZPE  CFA  HFA   single  0.970  0.020  1.090
 ZPE  CFA  HFAA  single  0.970  0.020  1.090
 ZPE  CGA  HGA   single  0.970  0.020  1.090
 ZPE  CGA  HGAA  single  0.970  0.020  1.090
 ZPE  CHA  HHA   single  0.970  0.020  1.090
 ZPE  CHA  HHAA  single  0.970  0.020  1.090
 ZPE  CHA  HHAB  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
 ZPE  HNA   N    HN    105.76  3.000
 ZPE  HNA   N    C5    109.57  3.000
 ZPE  HN    N    C5    109.25  3.000
 ZPE  O4P   P    O3P   106.32  3.000
 ZPE  O3P   P    O2P   109.48  3.000
 ZPE  O4P   P    O2P   117.34  3.000
 ZPE  O2P   P    O1P   118.31  3.000
 ZPE  O3P   P    O1P   107.08  3.000
 ZPE  O4P   P    O1P    97.05  3.000
 ZPE  C1'   C'   O2    111.44  3.000
 ZPE  C1'   C'   O'    125.35  3.000
 ZPE  O2    C'   O'    123.18  3.000
 ZPE  H1A   C1   H1    107.53  3.000
 ZPE  H1A   C1   O3P   111.90  3.000
 ZPE  H1    C1   O3P   109.59  3.000
 ZPE  H1A   C1   C2    109.90  3.000
 ZPE  H1    C1   C2    108.66  3.000
 ZPE  O3P   C1   C2    109.20  3.000
 ZPE  H2    C2   C3    109.56  3.000
 ZPE  H2    C2   O2    110.42  3.000
 ZPE  C3    C2   O2    106.53  3.000
 ZPE  H2    C2   C1    106.81  3.000
 ZPE  C3    C2   C1    111.71  3.000
 ZPE  O2    C2   C1    111.83  3.000
 ZPE  C2    O2   C'    119.02  3.000
 ZPE  H3A   C3   H3    108.29  3.000
 ZPE  H3A   C3   O3    110.59  3.000
 ZPE  H3    C3   O3    110.30  3.000
 ZPE  H3A   C3   C2    111.10  3.000
 ZPE  H3    C3   C2    109.05  3.000
 ZPE  O3    C3   C2    107.50  3.000
 ZPE  CB    O3   C3    117.30  3.000
 ZPE  H4A   C4   H4    107.67  3.000
 ZPE  H4A   C4   O4P   110.59  3.000
 ZPE  H4    C4   O4P   109.42  3.000
 ZPE  H4A   C4   C5    109.44  3.000
 ZPE  H4    C4   C5    110.68  3.000
 ZPE  O4P   C4   C5    109.05  3.000
 ZPE  H5A   C5   H5    106.36  3.000
 ZPE  H5A   C5   C4    109.18  3.000
 ZPE  H5    C5   C4    106.26  3.000
 ZPE  H5A   C5   N     108.67  3.000
 ZPE  H5    C5   N     114.41  3.000
 ZPE  C4    C5   N     111.72  3.000
 ZPE  C1B   CB   OB    124.89  3.000
 ZPE  OB    CB   O3    122.80  3.000
 ZPE  C1B   CB   O3    112.30  3.000
 ZPE  H1'A  C1'  H1'   108.01  3.000
 ZPE  H1'A  C1'  C2'   110.10  3.000
 ZPE  H1'   C1'  C2'   109.04  3.000
 ZPE  H1'A  C1'  C'    108.52  3.000
 ZPE  H1'   C1'  C'    110.03  3.000
 ZPE  C2'   C1'  C'    111.09  3.000
 ZPE  H1BA  C1B  H1B   106.93  3.000
 ZPE  H1BA  C1B  C2B   110.25  3.000
 ZPE  H1B   C1B  C2B   109.54  3.000
 ZPE  H1BA  C1B  CB    107.43  3.000
 ZPE  H1B   C1B  CB    107.68  3.000
 ZPE  C2B   C1B  CB    114.69  3.000
 ZPE  HO1P  O1P  P     114.30  3.000
 ZPE  H2'A  C2'  H2'   106.25  3.000
 ZPE  H2'A  C2'  C3'   109.60  3.000
 ZPE  H2'   C2'  C3'   109.78  3.000
 ZPE  H2'A  C2'  C1'   107.99  3.000
 ZPE  H2'   C2'  C1'   109.58  3.000
 ZPE  C3'   C2'  C1'   113.37  3.000
 ZPE  H2BA  C2B  H2B   105.90  3.000
 ZPE  H2BA  C2B  C3B   109.70  3.000
 ZPE  H2B   C2B  C3B   109.49  3.000
 ZPE  H2BA  C2B  C1B   107.38  3.000
 ZPE  H2B   C2B  C1B   110.24  3.000
 ZPE  C3B   C2B  C1B   113.82  3.000
 ZPE  H3'A  C3'  H3'   105.91  3.000
 ZPE  H3'A  C3'  C4'   110.34  3.000
 ZPE  H3'   C3'  C4'   109.41  3.000
 ZPE  H3'A  C3'  C2'   110.29  3.000
 ZPE  H3'   C3'  C2'   108.71  3.000
 ZPE  C4'   C3'  C2'   111.98  3.000
 ZPE  H3BA  C3B  H3B   105.90  3.000
 ZPE  H3BA  C3B  C4B   109.47  3.000
 ZPE  H3B   C3B  C4B   109.78  3.000
 ZPE  H3BA  C3B  C2B   109.63  3.000
 ZPE  H3B   C3B  C2B   109.67  3.000
 ZPE  C4B   C3B  C2B   112.20  3.000
 ZPE  C1    O3P  P     122.22  3.000
 ZPE  H4'   C4'  C5'   118.39  3.000
 ZPE  H4'   C4'  C3'   115.71  3.000
 ZPE  C5'   C4'  C3'   125.90  3.000
 ZPE  H4BA  C4B  H4B   105.62  3.000
 ZPE  H4BA  C4B  C5B   110.35  3.000
 ZPE  H4B   C4B  C5B   108.51  3.000
 ZPE  H4BA  C4B  C3B   108.90  3.000
 ZPE  H4B   C4B  C3B   109.14  3.000
 ZPE  C5B   C4B  C3B   113.99  3.000
 ZPE  C4    O4P  P     119.55  3.000
 ZPE  H5'   C5'  C6'   116.60  3.000
 ZPE  H5'   C5'  C4'   117.98  3.000
 ZPE  C6'   C5'  C4'   125.38  3.000
 ZPE  H5BA  C5B  H5B   106.08  3.000
 ZPE  H5BA  C5B  C6B   109.05  3.000
 ZPE  H5B   C5B  C6B   108.79  3.000
 ZPE  H5BA  C5B  C4B   108.88  3.000
 ZPE  H5B   C5B  C4B   108.57  3.000
 ZPE  C6B   C5B  C4B   115.09  3.000
 ZPE  H6'A  C6'  H6'   105.91  3.000
 ZPE  H6'A  C6'  C7'   109.62  3.000
 ZPE  H6'   C6'  C7'   108.62  3.000
 ZPE  H6'A  C6'  C5'   109.67  3.000
 ZPE  H6'   C6'  C5'   110.48  3.000
 ZPE  C7'   C6'  C5'   112.34  3.000
 ZPE  H6BA  C6B  H6B   105.64  3.000
 ZPE  H6BA  C6B  C7B   108.93  3.000
 ZPE  H6B   C6B  C7B   109.26  3.000
 ZPE  H6BA  C6B  C5B   108.57  3.000
 ZPE  H6B   C6B  C5B   109.90  3.000
 ZPE  C7B   C6B  C5B   114.19  3.000
 ZPE  H7'A  C7'  H7'   105.82  3.000
 ZPE  H7'A  C7'  C8'   110.24  3.000
 ZPE  H7'   C7'  C8'   109.44  3.000
 ZPE  H7'A  C7'  C6'   108.43  3.000
 ZPE  H7'   C7'  C6'   109.75  3.000
 ZPE  C8'   C7'  C6'   112.91  3.000
 ZPE  H7BA  C7B  H7B   106.01  3.000
 ZPE  H7BA  C7B  C8B   109.03  3.000
 ZPE  H7B   C7B  C8B   109.30  3.000
 ZPE  H7BA  C7B  C6B   110.06  3.000
 ZPE  H7B   C7B  C6B   109.42  3.000
 ZPE  C8B   C7B  C6B   112.79  3.000
 ZPE  H8'A  C8'  H8'   105.59  3.000
 ZPE  H8'A  C8'  C9'   109.95  3.000
 ZPE  H8'   C8'  C9'   109.11  3.000
 ZPE  H8'A  C8'  C7'   108.40  3.000
 ZPE  H8'   C8'  C7'   109.43  3.000
 ZPE  C9'   C8'  C7'   114.02  3.000
 ZPE  H8BA  C8B  H8B   106.13  3.000
 ZPE  H8BA  C8B  C9B   108.91  3.000
 ZPE  H8B   C8B  C9B   109.59  3.000
 ZPE  H8BA  C8B  C7B   109.60  3.000
 ZPE  H8B   C8B  C7B   109.51  3.000
 ZPE  C9B   C8B  C7B   112.88  3.000
 ZPE  H9'A  C9'  H9'   105.71  3.000
 ZPE  H9'A  C9'  CA'   109.48  3.000
 ZPE  H9'   C9'  CA'   107.84  3.000
 ZPE  H9'A  C9'  C8'   109.49  3.000
 ZPE  H9'   C9'  C8'   109.31  3.000
 ZPE  CA'   C9'  C8'   114.63  3.000
 ZPE  H9BA  C9B  H9B   106.13  3.000
 ZPE  H9BA  C9B  CAA   109.01  3.000
 ZPE  H9B   C9B  CAA   110.99  3.000
 ZPE  H9BA  C9B  C8B   108.87  3.000
 ZPE  H9B   C9B  C8B   109.10  3.000
 ZPE  CAA   C9B  C8B   112.52  3.000
 ZPE  HA'A  CA'  HA'   105.94  3.000
 ZPE  HA'A  CA'  CB'   108.70  3.000
 ZPE  HA'   CA'  CB'   108.97  3.000
 ZPE  HA'A  CA'  C9'   108.45  3.000
 ZPE  HA'   CA'  C9'   108.83  3.000
 ZPE  CB'   CA'  C9'   115.52  3.000
 ZPE  HAA   CAA  CBA   117.70  3.000
 ZPE  HAA   CAA  C9B   115.58  3.000
 ZPE  CBA   CAA  C9B   126.70  3.000
 ZPE  HB'A  CB'  HB'   106.15  3.000
 ZPE  HB'A  CB'  CC'   108.50  3.000
 ZPE  HB'   CB'  CC'   109.12  3.000
 ZPE  HB'A  CB'  CA'   110.26  3.000
 ZPE  HB'   CB'  CA'   109.51  3.000
 ZPE  CC'   CB'  CA'   113.06  3.000
 ZPE  HBA   CBA  CCA   115.21  3.000
 ZPE  HBA   CBA  CAA   117.75  3.000
 ZPE  CCA   CBA  CAA   127.03  3.000
 ZPE  HC'A  CC'  HC'   106.13  3.000
 ZPE  HC'A  CC'  CD'   109.77  3.000
 ZPE  HC'   CC'  CD'   109.54  3.000
 ZPE  HC'A  CC'  CB'   109.33  3.000
 ZPE  HC'   CC'  CB'   109.27  3.000
 ZPE  CD'   CC'  CB'   112.60  3.000
 ZPE  HCAA  CCA  HCA   106.17  3.000
 ZPE  HCAA  CCA  CDA   110.06  3.000
 ZPE  HCA   CCA  CDA   108.55  3.000
 ZPE  HCAA  CCA  CBA   110.84  3.000
 ZPE  HCA   CCA  CBA   108.71  3.000
 ZPE  CDA   CCA  CBA   112.29  3.000
 ZPE  HD'B  CD'  HD'A  107.78  3.000
 ZPE  HD'B  CD'  HD'   107.85  3.000
 ZPE  HD'A  CD'  HD'   107.46  3.000
 ZPE  HD'B  CD'  CC'   110.92  3.000
 ZPE  HD'A  CD'  CC'   111.07  3.000
 ZPE  HD'   CD'  CC'   111.59  3.000
 ZPE  HDAA  CDA  HDA   106.16  3.000
 ZPE  HDAA  CDA  CEA   108.92  3.000
 ZPE  HDA   CDA  CEA   109.79  3.000
 ZPE  HDAA  CDA  CCA   108.94  3.000
 ZPE  HDA   CDA  CCA   109.06  3.000
 ZPE  CEA   CDA  CCA   113.69  3.000
 ZPE  HEAA  CEA  HEA   105.93  3.000
 ZPE  HEAA  CEA  CFA   109.26  3.000
 ZPE  HEA   CEA  CFA   108.82  3.000
 ZPE  HEAA  CEA  CDA   109.11  3.000
 ZPE  HEA   CEA  CDA   108.90  3.000
 ZPE  CFA   CEA  CDA   114.47  3.000
 ZPE  HFAA  CFA  HFA   105.99  3.000
 ZPE  HFAA  CFA  CGA   109.40  3.000
 ZPE  HFA   CFA  CGA   108.87  3.000
 ZPE  HFAA  CFA  CEA   109.33  3.000
 ZPE  HFA   CFA  CEA   110.12  3.000
 ZPE  CGA   CFA  CEA   112.89  3.000
 ZPE  HGAA  CGA  HGA   105.98  3.000
 ZPE  HGAA  CGA  CHA   109.56  3.000
 ZPE  HGA   CGA  CHA   109.62  3.000
 ZPE  HGAA  CGA  CFA   109.15  3.000
 ZPE  HGA   CGA  CFA   109.36  3.000
 ZPE  CHA   CGA  CFA   112.92  3.000
 ZPE  HHAB  CHA  HHAA  107.46  3.000
 ZPE  HHAB  CHA  HHA   107.61  3.000
 ZPE  HHAA  CHA  HHA   107.64  3.000
 ZPE  HHAB  CHA  CGA   111.17  3.000
 ZPE  HHAA  CHA  CGA   111.12  3.000
 ZPE  HHA   CHA  CGA   111.64  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
 ZPE  Var_01  C6'  C5'  C4'  C3'    -1.67   0.0  2
 ZPE  Var_02  CCA  CBA  CAA  C9B     1.13   0.0  2
 ZPE  Var_03  O4P  C4   C5   N     -62.89  30.0  1
 ZPE  Var_04  C5   C4   O4P  P    -167.29  30.0  3
 ZPE  Var_05  C2   C1   O3P  P    -148.93  30.0  3
 ZPE  Var_06  C3'  C2'  C1'  C'    -63.96  30.0  3
 ZPE  Var_07  C2'  C1'  C'   O'    100.14  30.0  1
 ZPE  Var_08  O1P  P    O3P  C1    -45.01  30.0  2
 ZPE  Var_09  C1'  C'   O2   C2    173.30  30.0  3
 ZPE  Var_10  C1B  CB   O3   C3    179.76  30.0  1
 ZPE  Var_11  C2B  C1B  CB   O3    -50.88  30.0  3
 ZPE  Var_12  C3B  C2B  C1B  CB    -57.04  30.0  3
 ZPE  Var_13  C4'  C3'  C2'  C1'  -179.90  30.0  3
 ZPE  Var_14  C4B  C3B  C2B  C1B  -167.12  30.0  2
 ZPE  Var_15  C5'  C4'  C3'  C2'  -117.58  30.0  3
 ZPE  Var_16  C5B  C4B  C3B  C2B  -166.34  30.0  3
 ZPE  Var_17  C6B  C5B  C4B  C3B   -56.30  30.0  2
 ZPE  Var_18  C7'  C6'  C5'  C4'   -83.54  30.0  3
 ZPE  Var_19  C7B  C6B  C5B  C4B   -59.81  30.0  1
 ZPE  Var_20  C8'  C7'  C6'  C5'   176.53  30.0  3
 ZPE  Var_21  C8B  C7B  C6B  C5B  -176.90  30.0  3
 ZPE  Var_22  C9'  C8'  C7'  C6'  -171.49  30.0  3
 ZPE  Var_23  C9B  C8B  C7B  C6B   178.67  30.0  1
 ZPE  Var_24  CA'  C9'  C8'  C7'    92.62  30.0  3
 ZPE  Var_25  CAA  C9B  C8B  C7B   177.39  30.0  3
 ZPE  Var_26  CB'  CA'  C9'  C8'   -59.71  30.0  2
 ZPE  Var_27  CBA  CAA  C9B  C8B    99.02  30.0  2
 ZPE  Var_28  CC'  CB'  CA'  C9'  -175.13  30.0  2
 ZPE  Var_29  CD'  CC'  CB'  CA'   179.09  30.0  1
 ZPE  Var_30  CDA  CCA  CBA  CAA   111.14  30.0  3
 ZPE  Var_31  CEA  CDA  CCA  CBA   172.04  30.0  3
 ZPE  Var_32  CFA  CEA  CDA  CCA    63.90  30.0  2
 ZPE  Var_33  CGA  CFA  CEA  CDA   178.76  30.0  3
 ZPE  Var_34  CHA  CGA  CFA  CEA  -179.88  30.0  2
 ZPE  Var_35  HN   N    C5   C4    174.60  30.0  3
 ZPE  Var_36  H3   C3   O3   CB     65.94  30.0  1
 ZPE  Var_37  HD'  CD'  CC'  CB'  -179.95  30.0  3
 ZPE  Var_38  HHA  CHA  CGA  CFA  -179.57  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
 ZPE  chir_02  C2  C1   O2   C3   positiv
 ZPE  chir_03  P   O4P  O3P  O2P  both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 ZPE  plan-1  C'   0.020
 ZPE  plan-1  O'   0.020
 ZPE  plan-1  O2   0.020
 ZPE  plan-1  C1'  0.020
 ZPE  plan-2  O3   0.020
 ZPE  plan-2  CB   0.020
 ZPE  plan-2  OB   0.020
 ZPE  plan-2  C1B  0.020
 ZPE  plan-3  C3'  0.020
 ZPE  plan-3  C4'  0.020
 ZPE  plan-3  C5'  0.020
 ZPE  plan-3  C6'  0.020
 ZPE  plan-3  H4'  0.020
 ZPE  plan-3  H5'  0.020
 ZPE  plan-4  C9B  0.020
 ZPE  plan-4  CAA  0.020
 ZPE  plan-4  CBA  0.020
 ZPE  plan-4  CCA  0.020
 ZPE  plan-4  HAA  0.020
 ZPE  plan-4  HBA  0.020

