# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jun 12 15:38:29 2020
#   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  116  47  .  2021-08-25  2021-08-25  
;
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  -0.808    3.2162  -4.3881   0.3980
 ZPE  P     P  P      0   1.347   -0.8726  -4.5040  -0.5117
 ZPE  C'    C  C      0   0.610   -5.2203  -2.9384   0.6483
 ZPE  O'    O  O      0  -0.451   -5.8011  -3.9943   0.6158
 ZPE  C1    C  CH2    0  -0.171   -2.7045  -4.6484   1.3629
 ZPE  C2    C  CH1    0  -0.023   -3.6141  -3.7689   2.2025
 ZPE  O2    O  O2     0  -0.465   -4.1561  -2.7051   1.4108
 ZPE  C3    C  CH2    0  -0.228   -2.9723  -3.1340   3.4190
 ZPE  O3    O  O2     0  -0.465   -1.9348  -2.2230   3.0792
 ZPE  C4    C  CH2    0  -0.148    1.5051  -3.6433  -1.1823
 ZPE  C5    C  CH2    0  -0.321    2.8297  -3.3329  -0.5235
 ZPE  CB    C  C      0   0.632   -0.6631  -2.6237   3.1396
 ZPE  OB    O  O      0  -0.454   -0.3153  -3.6860   3.5865
 ZPE  C1'   C  CH2    0  -0.585   -5.5818  -1.7281  -0.1686
 ZPE  C1B   C  CH2    0  -0.579    0.2558  -1.5661   2.6002
 ZPE  O1P   O  OP    -1  -0.795   -1.4463  -4.0487  -1.8195
 ZPE  C2'   C  CH2    0  -0.417   -6.9649  -1.8079  -0.7952
 ZPE  C2B   C  CH2    0  -0.425    1.7220  -1.8142   2.9103
 ZPE  O2P   O  O      0  -0.801   -0.6572  -5.9675  -0.2689
 ZPE  C3'   C  CH2    0  -0.493   -7.2694  -0.5681  -1.6369
 ZPE  C3B   C  CH2    0  -0.423    2.6111  -0.6974   2.3803
 ZPE  O3P   O  O2     0  -0.609   -1.7282  -3.8552   0.7300
 ZPE  C4'   C  C1     0  -0.213   -8.6293  -0.6341  -2.2593
 ZPE  C4B   C  CH2    0  -0.415    4.0936  -0.9601   2.6062
 ZPE  O4P   O  O2     0  -0.604    0.4905  -3.6527  -0.1901
 ZPE  C5'   C  C1     0  -0.212   -9.6713   0.1582  -2.0092
 ZPE  C5B   C  CH2    0  -0.410    4.9815   0.1780   2.1202
 ZPE  C6'   C  CH2    0  -0.490   -9.7202   1.3256  -1.0738
 ZPE  C6B   C  CH2    0  -0.413    6.4663  -0.0634   2.3597
 ZPE  C7'   C  CH2    0  -0.412   -9.8635   2.6549  -1.8170
 ZPE  C7B   C  CH2    0  -0.413    7.3378   1.1034   1.9120
 ZPE  C8'   C  CH2    0  -0.413   -9.9216   3.8545  -0.8798
 ZPE  C8B   C  CH2    0  -0.412    8.8256   0.8739   2.1426
 ZPE  C9'   C  CH2    0  -0.412  -10.0644   5.1810  -1.6152
 ZPE  C9B   C  CH2    0  -0.490    9.6789   2.0646   1.7022
 ZPE  CA'   C  CH2    0  -0.411  -10.0902   6.3866  -0.6834
 ZPE  CAA   C  C1     0  -0.209   11.1372   1.8570   1.9667
 ZPE  CB'   C  CH2    0  -0.406  -10.2387   7.7114  -1.4206
 ZPE  CBA   C  C1     0  -0.219   12.1126   1.7402   1.0661
 ZPE  CC'   C  CH2    0  -0.419  -10.2488   8.9215  -0.4942
 ZPE  CCA   C  CH2    0  -0.490   11.9836   1.8214  -0.4238
 ZPE  CD'   C  CH3    0  -0.662  -10.4104  10.2364  -1.2445
 ZPE  CDA   C  CH2    0  -0.410   12.5057   3.1486  -0.9783
 ZPE  CEA   C  CH2    0  -0.412   12.4436   3.2225  -2.4985
 ZPE  CFA   C  CH2    0  -0.406   12.9473   4.5487  -3.0541
 ZPE  CGA   C  CH2    0  -0.419   12.8735   4.6340  -4.5736
 ZPE  CHA   C  CH3    0  -0.662   13.3792   5.9639  -5.1155
 ZPE  HN    H  HNH2   0   0.348    4.0945  -4.1516   0.8410
 ZPE  HNA   H  HNH2   0   0.348    2.5336  -4.4504   1.1428
 ZPE  H1    H  HCH2   0   0.226   -2.2532  -5.3979   2.0214
 ZPE  H1A   H  HCH2   0   0.228   -3.3195  -5.1929   0.6389
 ZPE  H2    H  HCH1   0   0.265   -4.4179  -4.4048   2.5868
 ZPE  H3    H  HCH2   0   0.264   -3.7205  -2.5563   3.9628
 ZPE  H3A   H  HCH2   0   0.250   -2.6142  -3.9240   4.0799
 ZPE  H4    H  HCH2   0   0.210    1.2917  -2.8867  -1.9440
 ZPE  H4A   H  HCH2   0   0.199    1.5790  -4.6126  -1.6894
 ZPE  H5    H  HCH2   0   0.206    2.7722  -2.3365  -0.0632
 ZPE  H5A   H  HCH2   0   0.225    3.5824  -3.2629  -1.3129
 ZPE  H1'   H  HCH2   0   0.270   -5.4904  -0.8356   0.4558
 ZPE  H1'A  H  HCH2   0   0.278   -4.8174  -1.6231  -0.9472
 ZPE  H1B   H  HCH2   0   0.275    0.1054  -1.5380   1.5166
 ZPE  H1BA  H  HCH2   0   0.258   -0.0634  -0.5907   2.9771
 ZPE  H2'   H  HCH2   0   0.231   -7.0420  -2.7013  -1.4194
 ZPE  H2'A  H  HCH2   0   0.233   -7.7214  -1.9051  -0.0126
 ZPE  H2B   H  HCH2   0   0.222    1.8677  -1.9099   3.9902
 ZPE  H2BA  H  HCH2   0   0.220    2.0300  -2.7659   2.4711
 ZPE  H3'   H  HCH2   0   0.233   -7.1612   0.3271  -1.0205
 ZPE  H3'A  H  HCH2   0   0.234   -6.5174  -0.4882  -2.4296
 ZPE  H3B   H  HCH2   0   0.211    2.4275  -0.5578   1.3091
 ZPE  H3BA  H  HCH2   0   0.217    2.3306   0.2475   2.8586
 ZPE  H4'   H  H      0   0.229   -8.7663  -1.4343  -2.9823
 ZPE  H4B   H  HCH2   0   0.210    4.2727  -1.1319   3.6735
 ZPE  H4BA  H  HCH2   0   0.205    4.3790  -1.8898   2.0997
 ZPE  H5'   H  H      0   0.228  -10.5913  -0.0336  -2.5562
 ZPE  H5B   H  HCH2   0   0.207    4.8091   0.3445   1.0510
 ZPE  H5BA  H  HCH2   0   0.207    4.6809   1.1051   2.6214
 ZPE  H6'   H  HCH2   0   0.228  -10.5744   1.2076  -0.3978
 ZPE  H6'A  H  HCH2   0   0.228   -8.8321   1.3582  -0.4392
 ZPE  H6B   H  HCH2   0   0.207    6.6346  -0.2553   3.4253
 ZPE  H6BA  H  HCH2   0   0.208    6.7783  -0.9739   1.8360
 ZPE  H7'   H  HCH2   0   0.215   -9.0215   2.7720  -2.5066
 ZPE  H7'A  H  HCH2   0   0.213  -10.7654   2.6306  -2.4384
 ZPE  H7B   H  HCH2   0   0.209    7.1642   1.3012   0.8483
 ZPE  H7BA  H  HCH2   0   0.208    7.0250   2.0104   2.4416
 ZPE  H8'   H  HCH2   0   0.209  -10.7579   3.7321  -0.1826
 ZPE  H8'A  H  HCH2   0   0.208   -9.0150   3.8754  -0.2644
 ZPE  H8B   H  HCH2   0   0.213    9.0038   0.6675   3.2034
 ZPE  H8BA  H  HCH2   0   0.215    9.1495  -0.0201   1.6001
 ZPE  H9'   H  HCH2   0   0.207   -9.2383   5.2926  -2.3263
 ZPE  H9'A  H  HCH2   0   0.207  -10.9807   5.1669  -2.2162
 ZPE  H9B   H  HCH2   0   0.228    9.4960   2.2710   0.6450
 ZPE  H9BA  H  HCH2   0   0.228    9.3432   2.9544   2.2469
 ZPE  HA'   H  HCH2   0   0.206  -10.9123   6.2745   0.0323
 ZPE  HA'A  H  HCH2   0   0.206   -9.1705   6.4027  -0.0874
 ZPE  HAA   H  H      0   0.226   11.4091   1.7826   3.0168
 ZPE  HB'   H  HCH2   0   0.206   -9.4226   7.8185  -2.1441
 ZPE  HB'A  H  HCH2   0   0.205  -11.1634   7.6987  -2.0090
 ZPE  HBA   H  H      0   0.227   13.1249   1.5983   1.4361
 ZPE  HC'   H  HCH2   0   0.210  -11.0587   8.8123   0.2335
 ZPE  HC'A  H  HCH2   0   0.210   -9.3207   8.9398   0.0859
 ZPE  HCA   H  HCH2   0   0.227   12.5526   1.0028  -0.8770
 ZPE  HCAA  H  HCH2   0   0.227   10.9466   1.6811  -0.7381
 ZPE  HD'   H  HCH3   0   0.215   -9.6022  10.3815  -1.9644
 ZPE  HD'A  H  HCH3   0   0.215  -11.3506  10.2590  -1.7992
 ZPE  HD'B  H  HCH3   0   0.225  -10.4063  11.0912  -0.5673
 ZPE  HDA   H  HCH2   0   0.214   11.9232   3.9689  -0.5465
 ZPE  HDAA  H  HCH2   0   0.213   13.5384   3.3012  -0.6465
 ZPE  HEA   H  HCH2   0   0.209   13.0291   2.4015  -2.9271
 ZPE  HEAA  H  HCH2   0   0.208   11.4107   3.0606  -2.8269
 ZPE  HFA   H  HCH2   0   0.206   12.3666   5.3690  -2.6172
 ZPE  HFAA  H  HCH2   0   0.206   13.9828   4.7080  -2.7326
 ZPE  HGA   H  HCH2   0   0.210   13.4531   3.8146  -5.0104
 ZPE  HGAA  H  HCH2   0   0.210   11.8389   4.4768  -4.8947
 ZPE  HHA   H  HCH3   0   0.215   12.8093   6.7987  -4.7029
 ZPE  HHAA  H  HCH3   0   0.216   14.4276   6.1223  -4.8562
 ZPE  HHAB  H  HCH3   0   0.226   13.2976   6.0132  -6.2020

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  1.453  0.020  1.453
 ZPE  P    O1P   deloc   1.499  0.020  1.499
 ZPE  P    O4P   single  1.639  0.020  1.639
 ZPE  P    O3P   single  1.642  0.020  1.642
 ZPE  C'   O'    double  1.206  0.020  1.206
 ZPE  C1   C2    single  1.519  0.020  1.519
 ZPE  O2   C'    single  1.330  0.020  1.330
 ZPE  O2   C2    single  1.433  0.020  1.433
 ZPE  C3   C2    single  1.515  0.020  1.515
 ZPE  C3   O3    single  1.422  0.020  1.422
 ZPE  C4   C5    single  1.512  0.020  1.512
 ZPE  CB   O3    single  1.335  0.020  1.335
 ZPE  CB   C1B   single  1.501  0.020  1.501
 ZPE  OB   CB    double  1.204  0.020  1.204
 ZPE  C1'  C'    single  1.504  0.020  1.504
 ZPE  C1'  C2'   single  1.520  0.020  1.520
 ZPE  C1B  C2B   single  1.519  0.020  1.519
 ZPE  C2'  C3'   single  1.529  0.020  1.529
 ZPE  O2P  P     deloc   1.499  0.020  1.499
 ZPE  C3'  C4'   single  1.497  0.020  1.497
 ZPE  C3B  C2B   single  1.523  0.020  1.523
 ZPE  C3B  C4B   single  1.522  0.020  1.522
 ZPE  O3P  C1    single  1.408  0.020  1.408
 ZPE  C4'  C5'   double  1.333  0.020  1.333
 ZPE  O4P  C4    single  1.419  0.020  1.419
 ZPE  C5'  C6'   single  1.497  0.020  1.497
 ZPE  C5B  C4B   single  1.523  0.020  1.523
 ZPE  C6'  C7'   single  1.530  0.020  1.530
 ZPE  C6B  C5B   single  1.523  0.020  1.523
 ZPE  C6B  C7B   single  1.524  0.020  1.524
 ZPE  C7'  C8'   single  1.523  0.020  1.523
 ZPE  C8'  C9'   single  1.523  0.020  1.523
 ZPE  C8B  C7B   single  1.523  0.020  1.523
 ZPE  C8B  C9B   single  1.530  0.020  1.530
 ZPE  CA'  C9'   single  1.524  0.020  1.524
 ZPE  CAA  C9B   single  1.496  0.020  1.496
 ZPE  CB'  CA'   single  1.523  0.020  1.523
 ZPE  CBA  CAA   double  1.333  0.020  1.333
 ZPE  CBA  CCA   single  1.498  0.020  1.498
 ZPE  CC'  CB'   single  1.524  0.020  1.524
 ZPE  CCA  CDA   single  1.530  0.020  1.530
 ZPE  CD'  CC'   single  1.522  0.020  1.522
 ZPE  CEA  CDA   single  1.523  0.020  1.523
 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  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    106.12  3.000
 ZPE  HNA   N    C5    109.39  3.000
 ZPE  HN    N    C5    109.81  3.000
 ZPE  O4P   P    O3P    94.58  3.000
 ZPE  O3P   P    O2P   109.77  3.000
 ZPE  O4P   P    O2P   110.84  3.000
 ZPE  O2P   P    O1P   119.53  3.000
 ZPE  O3P   P    O1P   109.90  3.000
 ZPE  O4P   P    O1P   109.37  3.000
 ZPE  C1'   C'   O2    111.26  3.000
 ZPE  C1'   C'   O'    125.05  3.000
 ZPE  O2    C'   O'    123.69  3.000
 ZPE  H1A   C1   H1    106.78  3.000
 ZPE  H1A   C1   O3P   111.86  3.000
 ZPE  H1    C1   O3P   111.73  3.000
 ZPE  H1A   C1   C2    108.49  3.000
 ZPE  H1    C1   C2    108.11  3.000
 ZPE  O3P   C1   C2    109.73  3.000
 ZPE  H2    C2   C3    105.82  3.000
 ZPE  H2    C2   O2    110.35  3.000
 ZPE  C3    C2   O2    107.03  3.000
 ZPE  H2    C2   C1    107.30  3.000
 ZPE  C3    C2   C1    115.65  3.000
 ZPE  O2    C2   C1    110.56  3.000
 ZPE  C2    O2   C'    119.30  3.000
 ZPE  H3A   C3   H3    107.87  3.000
 ZPE  H3A   C3   O3    111.68  3.000
 ZPE  H3    C3   O3    106.28  3.000
 ZPE  H3A   C3   C2    108.80  3.000
 ZPE  H3    C3   C2    109.38  3.000
 ZPE  O3    C3   C2    112.69  3.000
 ZPE  CB    O3   C3    119.47  3.000
 ZPE  H4A   C4   H4    107.60  3.000
 ZPE  H4A   C4   O4P   111.44  3.000
 ZPE  H4    C4   O4P   110.59  3.000
 ZPE  H4A   C4   C5    108.91  3.000
 ZPE  H4    C4   C5    109.40  3.000
 ZPE  O4P   C4   C5    108.85  3.000
 ZPE  H5A   C5   H5    106.29  3.000
 ZPE  H5A   C5   C4    107.57  3.000
 ZPE  H5    C5   C4    108.84  3.000
 ZPE  H5A   C5   N     108.74  3.000
 ZPE  H5    C5   N     113.99  3.000
 ZPE  C4    C5   N     111.12  3.000
 ZPE  C1B   CB   OB    125.32  3.000
 ZPE  OB    CB   O3    123.85  3.000
 ZPE  C1B   CB   O3    110.82  3.000
 ZPE  H1'A  C1'  H1'   105.62  3.000
 ZPE  H1'A  C1'  C2'   110.28  3.000
 ZPE  H1'   C1'  C2'   110.75  3.000
 ZPE  H1'A  C1'  C'    107.18  3.000
 ZPE  H1'   C1'  C'    109.06  3.000
 ZPE  C2'   C1'  C'    113.59  3.000
 ZPE  H1BA  C1B  H1B   106.16  3.000
 ZPE  H1BA  C1B  C2B   110.93  3.000
 ZPE  H1B   C1B  C2B   109.82  3.000
 ZPE  H1BA  C1B  CB    109.02  3.000
 ZPE  H1B   C1B  CB    106.84  3.000
 ZPE  C2B   C1B  CB    113.73  3.000
 ZPE  H2'A  C2'  H2'   106.71  3.000
 ZPE  H2'A  C2'  C3'   109.17  3.000
 ZPE  H2'   C2'  C3'   109.54  3.000
 ZPE  H2'A  C2'  C1'   109.83  3.000
 ZPE  H2'   C2'  C1'   110.03  3.000
 ZPE  C3'   C2'  C1'   111.43  3.000
 ZPE  H2BA  C2B  H2B   106.44  3.000
 ZPE  H2BA  C2B  C3B   109.54  3.000
 ZPE  H2B   C2B  C3B   109.27  3.000
 ZPE  H2BA  C2B  C1B   109.41  3.000
 ZPE  H2B   C2B  C1B   110.14  3.000
 ZPE  C3B   C2B  C1B   111.88  3.000
 ZPE  H3'A  C3'  H3'   106.30  3.000
 ZPE  H3'A  C3'  C4'   109.02  3.000
 ZPE  H3'   C3'  C4'   111.14  3.000
 ZPE  H3'A  C3'  C2'   108.71  3.000
 ZPE  H3'   C3'  C2'   109.52  3.000
 ZPE  C4'   C3'  C2'   111.96  3.000
 ZPE  H3BA  C3B  H3B   105.91  3.000
 ZPE  H3BA  C3B  C4B   109.47  3.000
 ZPE  H3B   C3B  C4B   109.28  3.000
 ZPE  H3BA  C3B  C2B   109.34  3.000
 ZPE  H3B   C3B  C2B   109.62  3.000
 ZPE  C4B   C3B  C2B   112.97  3.000
 ZPE  C1    O3P  P     118.60  3.000
 ZPE  H4'   C4'  C5'   117.64  3.000
 ZPE  H4'   C4'  C3'   115.05  3.000
 ZPE  C5'   C4'  C3'   127.30  3.000
 ZPE  H4BA  C4B  H4B   105.93  3.000
 ZPE  H4BA  C4B  C5B   109.54  3.000
 ZPE  H4B   C4B  C5B   109.43  3.000
 ZPE  H4BA  C4B  C3B   109.34  3.000
 ZPE  H4B   C4B  C3B   109.32  3.000
 ZPE  C5B   C4B  C3B   113.04  3.000
 ZPE  C4    O4P  P     117.45  3.000
 ZPE  H5'   C5'  C6'   115.10  3.000
 ZPE  H5'   C5'  C4'   117.54  3.000
 ZPE  C6'   C5'  C4'   127.34  3.000
 ZPE  H5BA  C5B  H5B   105.94  3.000
 ZPE  H5BA  C5B  C6B   109.24  3.000
 ZPE  H5B   C5B  C6B   109.32  3.000
 ZPE  H5BA  C5B  C4B   109.05  3.000
 ZPE  H5B   C5B  C4B   109.46  3.000
 ZPE  C6B   C5B  C4B   113.56  3.000
 ZPE  H6'A  C6'  H6'   106.19  3.000
 ZPE  H6'A  C6'  C7'   109.42  3.000
 ZPE  H6'   C6'  C7'   108.68  3.000
 ZPE  H6'A  C6'  C5'   111.09  3.000
 ZPE  H6'   C6'  C5'   109.09  3.000
 ZPE  C7'   C6'  C5'   112.16  3.000
 ZPE  H6BA  C6B  H6B   106.00  3.000
 ZPE  H6BA  C6B  C7B   109.45  3.000
 ZPE  H6B   C6B  C7B   109.40  3.000
 ZPE  H6BA  C6B  C5B   109.51  3.000
 ZPE  H6B   C6B  C5B   109.29  3.000
 ZPE  C7B   C6B  C5B   112.95  3.000
 ZPE  H7'A  C7'  H7'   106.16  3.000
 ZPE  H7'A  C7'  C8'   109.58  3.000
 ZPE  H7'   C7'  C8'   109.43  3.000
 ZPE  H7'A  C7'  C6'   109.47  3.000
 ZPE  H7'   C7'  C6'   109.09  3.000
 ZPE  C8'   C7'  C6'   112.89  3.000
 ZPE  H7BA  C7B  H7B   105.93  3.000
 ZPE  H7BA  C7B  C8B   109.29  3.000
 ZPE  H7B   C7B  C8B   109.21  3.000
 ZPE  H7BA  C7B  C6B   109.18  3.000
 ZPE  H7B   C7B  C6B   109.45  3.000
 ZPE  C8B   C7B  C6B   113.51  3.000
 ZPE  H8'A  C8'  H8'   106.03  3.000
 ZPE  H8'A  C8'  C9'   109.39  3.000
 ZPE  H8'   C8'  C9'   109.45  3.000
 ZPE  H8'A  C8'  C7'   109.20  3.000
 ZPE  H8'   C8'  C7'   109.43  3.000
 ZPE  C9'   C8'  C7'   113.09  3.000
 ZPE  H8BA  C8B  H8B   106.14  3.000
 ZPE  H8BA  C8B  C9B   109.14  3.000
 ZPE  H8B   C8B  C9B   109.56  3.000
 ZPE  H8BA  C8B  C7B   109.70  3.000
 ZPE  H8B   C8B  C7B   109.51  3.000
 ZPE  C9B   C8B  C7B   112.59  3.000
 ZPE  H9'A  C9'  H9'   106.01  3.000
 ZPE  H9'A  C9'  CA'   109.35  3.000
 ZPE  H9'   C9'  CA'   109.21  3.000
 ZPE  H9'A  C9'  C8'   109.39  3.000
 ZPE  H9'   C9'  C8'   109.35  3.000
 ZPE  CA'   C9'  C8'   113.28  3.000
 ZPE  H9BA  C9B  H9B   106.04  3.000
 ZPE  H9BA  C9B  CAA   108.86  3.000
 ZPE  H9B   C9B  CAA   111.12  3.000
 ZPE  H9BA  C9B  C8B   108.54  3.000
 ZPE  H9B   C9B  C8B   109.40  3.000
 ZPE  CAA   C9B  C8B   112.63  3.000
 ZPE  HA'A  CA'  HA'   106.02  3.000
 ZPE  HA'A  CA'  CB'   109.40  3.000
 ZPE  HA'   CA'  CB'   109.38  3.000
 ZPE  HA'A  CA'  C9'   109.27  3.000
 ZPE  HA'   CA'  C9'   109.34  3.000
 ZPE  CB'   CA'  C9'   113.18  3.000
 ZPE  HAA   CAA  CBA   117.62  3.000
 ZPE  HAA   CAA  C9B   115.08  3.000
 ZPE  CBA   CAA  C9B   127.30  3.000
 ZPE  HB'A  CB'  HB'   105.97  3.000
 ZPE  HB'A  CB'  CC'   109.26  3.000
 ZPE  HB'   CB'  CC'   109.19  3.000
 ZPE  HB'A  CB'  CA'   109.39  3.000
 ZPE  HB'   CB'  CA'   109.39  3.000
 ZPE  CC'   CB'  CA'   113.39  3.000
 ZPE  HBA   CBA  CCA   115.20  3.000
 ZPE  HBA   CBA  CAA   117.58  3.000
 ZPE  CCA   CBA  CAA   127.19  3.000
 ZPE  HC'A  CC'  HC'   106.06  3.000
 ZPE  HC'A  CC'  CD'   109.68  3.000
 ZPE  HC'   CC'  CD'   109.60  3.000
 ZPE  HC'A  CC'  CB'   109.25  3.000
 ZPE  HC'   CC'  CB'   109.26  3.000
 ZPE  CD'   CC'  CB'   112.76  3.000
 ZPE  HCAA  CCA  HCA   106.15  3.000
 ZPE  HCAA  CCA  CDA   109.32  3.000
 ZPE  HCA   CCA  CDA   108.73  3.000
 ZPE  HCAA  CCA  CBA   111.16  3.000
 ZPE  HCA   CCA  CBA   109.05  3.000
 ZPE  CDA   CCA  CBA   112.22  3.000
 ZPE  HD'B  CD'  HD'A  107.60  3.000
 ZPE  HD'B  CD'  HD'   107.61  3.000
 ZPE  HD'A  CD'  HD'   107.44  3.000
 ZPE  HD'B  CD'  CC'   111.75  3.000
 ZPE  HD'A  CD'  CC'   111.08  3.000
 ZPE  HD'   CD'  CC'   111.17  3.000
 ZPE  HDAA  CDA  HDA   106.12  3.000
 ZPE  HDAA  CDA  CEA   109.51  3.000
 ZPE  HDA   CDA  CEA   109.61  3.000
 ZPE  HDAA  CDA  CCA   109.43  3.000
 ZPE  HDA   CDA  CCA   109.00  3.000
 ZPE  CEA   CDA  CCA   112.94  3.000
 ZPE  HEAA  CEA  HEA   106.01  3.000
 ZPE  HEAA  CEA  CFA   109.32  3.000
 ZPE  HEA   CEA  CFA   109.44  3.000
 ZPE  HEAA  CEA  CDA   109.29  3.000
 ZPE  HEA   CEA  CDA   109.40  3.000
 ZPE  CFA   CEA  CDA   113.12  3.000
 ZPE  HFAA  CFA  HFA   105.96  3.000
 ZPE  HFAA  CFA  CGA   109.28  3.000
 ZPE  HFA   CFA  CGA   109.27  3.000
 ZPE  HFAA  CFA  CEA   109.38  3.000
 ZPE  HFA   CFA  CEA   109.33  3.000
 ZPE  CGA   CFA  CEA   113.35  3.000
 ZPE  HGAA  CGA  HGA   106.02  3.000
 ZPE  HGAA  CGA  CHA   109.57  3.000
 ZPE  HGA   CGA  CHA   109.64  3.000
 ZPE  HGAA  CGA  CFA   109.28  3.000
 ZPE  HGA   CGA  CFA   109.30  3.000
 ZPE  CHA   CGA  CFA   112.81  3.000
 ZPE  HHAB  CHA  HHAA  107.57  3.000
 ZPE  HHAB  CHA  HHA   107.63  3.000
 ZPE  HHAA  CHA  HHA   107.50  3.000
 ZPE  HHAB  CHA  CGA   111.67  3.000
 ZPE  HHAA  CHA  CGA   111.17  3.000
 ZPE  HHA   CHA  CGA   111.10  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'     1.78   0.0  2
 ZPE  Var_02  CCA  CBA  CAA  C9B     1.55   0.0  2
 ZPE  Var_03  O4P  C4   C5   N      64.90  30.0  1
 ZPE  Var_04  C5   C4   O4P  P    -156.82  30.0  3
 ZPE  Var_05  C2   C1   O3P  P    -164.86  30.0  3
 ZPE  Var_06  C3'  C2'  C1'  C'   -178.80  30.0  3
 ZPE  Var_07  C2'  C1'  C'   O'     14.88  30.0  1
 ZPE  Var_08  O1P  P    O3P  C1     99.42  30.0  2
 ZPE  Var_09  C1'  C'   O2   C2   -176.34  30.0  3
 ZPE  Var_10  C1B  CB   O3   C3    173.78  30.0  2
 ZPE  Var_11  C2B  C1B  CB   O3    167.35  30.0  3
 ZPE  Var_12  C3B  C2B  C1B  CB   -178.33  30.0  3
 ZPE  Var_13  C4'  C3'  C2'  C1'  -179.98  30.0  3
 ZPE  Var_14  C4B  C3B  C2B  C1B  -176.66  30.0  1
 ZPE  Var_15  C5'  C4'  C3'  C2'   114.66  30.0  3
 ZPE  Var_16  C5B  C4B  C3B  C2B  -178.00  30.0  3
 ZPE  Var_17  C6B  C5B  C4B  C3B   179.13  30.0  1
 ZPE  Var_18  C7'  C6'  C5'  C4'   111.50  30.0  3
 ZPE  Var_19  C7B  C6B  C5B  C4B  -178.04  30.0  2
 ZPE  Var_20  C8'  C7'  C6'  C5'   179.73  30.0  3
 ZPE  Var_21  C8B  C7B  C6B  C5B  -179.86  30.0  3
 ZPE  Var_22  C9'  C8'  C7'  C6'  -179.99  30.0  3
 ZPE  Var_23  C9B  C8B  C7B  C6B  -179.28  30.0  1
 ZPE  Var_24  CA'  C9'  C8'  C7'  -178.65  30.0  3
 ZPE  Var_25  CAA  C9B  C8B  C7B   178.26  30.0  3
 ZPE  Var_26  CB'  CA'  C9'  C8'  -179.77  30.0  1
 ZPE  Var_27  CBA  CAA  C9B  C8B   114.25  30.0  1
 ZPE  Var_28  CC'  CB'  CA'  C9'  -179.33  30.0  1
 ZPE  Var_29  CD'  CC'  CB'  CA'  -179.48  30.0  2
 ZPE  Var_30  CDA  CCA  CBA  CAA   104.93  30.0  3
 ZPE  Var_31  CEA  CDA  CCA  CBA   177.27  30.0  3
 ZPE  Var_32  CFA  CEA  CDA  CCA   179.33  30.0  1
 ZPE  Var_33  CGA  CFA  CEA  CDA  -179.38  30.0  3
 ZPE  Var_34  CHA  CGA  CFA  CEA   179.98  30.0  1
 ZPE  Var_35  HN   N    C5   C4   -178.85  30.0  3
 ZPE  Var_36  H3   C3   O3   CB    141.31  30.0  2
 ZPE  Var_37  HD'  CD'  CC'  CB'   -59.24  30.0  3
 ZPE  Var_38  HHA  CHA  CGA  CFA   -58.56  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

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

