# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:57:44 2022
#   Inital geometry file: a 216 line input string
#   Ligand name: (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)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
 9PE  9PE  '(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate'  ligand  99  40  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9PE
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
 9PE  P     P  P      0   1.374   -6.5507   2.2273  -1.4779
 9PE  N     N  NH2    0  -0.779   -7.9766   2.8636   2.2966
 9PE  O11   O  O2     0  -0.610   -5.0999   2.0258  -0.7460
 9PE  O12   O  O      0  -0.809   -6.8488   3.6899  -1.6311
 9PE  O13   O  O2     0  -0.611   -7.5357   1.5828  -0.3386
 9PE  O14   O  OP    -1  -0.788   -6.5150   1.3209  -2.6692
 9PE  C11   C  CH2    0  -0.151   -8.7540   2.1754   0.0611
 9PE  C12   C  CH2    0  -0.310   -8.9464   2.0701   1.5595
 9PE  C1    C  CH2    0  -0.198   -4.8432   2.6153   0.5079
 9PE  C2    C  CH1    0  -0.042   -4.3003   1.6011   1.4986
 9PE  C3    C  CH2    0  -0.202   -5.2561   0.4899   1.8684
 9PE  O31   O  O2     0  -0.449   -5.4704  -0.3497   0.7402
 9PE  O32   O  O      0  -0.468   -7.2528  -1.2884   1.6980
 9PE  C31   C  C      0   0.626   -6.5367  -1.1356   0.7377
 9PE  C32   C  CH2    0  -0.592   -6.7223  -1.8025  -0.5969
 9PE  C33   C  CH2    0  -0.417   -7.8247  -2.8487  -0.6098
 9PE  C34   C  CH2    0  -0.414   -8.0483  -3.4275  -2.0013
 9PE  C35   C  CH2    0  -0.406   -9.1061  -4.5234  -2.0236
 9PE  C36   C  CH2    0  -0.419   -9.3915  -5.0593  -3.4211
 9PE  C37   C  CH3    0  -0.662  -10.4331  -6.1696  -3.4283
 9PE  O21   O  O2     0  -0.467   -3.0995   0.9868   1.0083
 9PE  O22   O  O      0  -0.454   -1.8016   2.6070   1.8422
 9PE  C21   C  C      0   0.611   -1.9285   1.5755   1.2303
 9PE  C22   C  CH2    0  -0.585   -0.7998   0.7976   0.6098
 9PE  C23   C  CH2    0  -0.418    0.5783   1.2540   1.0614
 9PE  C24   C  CH2    0  -0.416    1.6908   0.4616   0.3870
 9PE  C25   C  CH2    0  -0.413    3.0796   0.8888   0.8442
 9PE  C26   C  CH2    0  -0.412    4.2019   0.1130   0.1670
 9PE  C27   C  CH2    0  -0.412    5.5895   0.5369   0.6321
 9PE  C28   C  CH2    0  -0.412    6.7153  -0.2328  -0.0467
 9PE  C29   C  CH2    0  -0.412    8.1017   0.1919   0.4211
 9PE  C2A   C  CH2    0  -0.412    9.2292  -0.5735  -0.2596
 9PE  C2B   C  CH2    0  -0.412   10.6151  -0.1467   0.2078
 9PE  C2C   C  CH2    0  -0.412   11.7433  -0.9077  -0.4768
 9PE  C2D   C  CH2    0  -0.412   13.1293  -0.4784  -0.0120
 9PE  C2E   C  CH2    0  -0.412   14.2573  -1.2345  -0.7023
 9PE  C2F   C  CH2    0  -0.412   15.6440  -0.8032  -0.2414
 9PE  C2G   C  CH2    0  -0.407   16.7706  -1.5554  -0.9379
 9PE  C2H   C  CH2    0  -0.418   18.1590  -1.1240  -0.4815
 9PE  C2I   C  CH3    0  -0.663   19.2757  -1.8809  -1.1869
 9PE  HN    H  HNH2   0   0.340   -8.1451   3.8479   2.1275
 9PE  HNA   H  HNH2   0   0.348   -8.1139   2.7258   3.2894
 9PE  H11   H  HCH2   0   0.203   -8.8015   3.2257  -0.2425
 9PE  H11A  H  HCH2   0   0.203   -9.5881   1.6614  -0.4295
 9PE  H12   H  HCH2   0   0.225   -8.8430   1.0259   1.8619
 9PE  H12A  H  HCH2   0   0.197   -9.9897   2.3525   1.7628
 9PE  H1    H  HCH2   0   0.226   -4.1128   3.4221   0.3887
 9PE  H1A   H  HCH2   0   0.240   -5.7368   3.0518   0.9656
 9PE  H2    H  HCH1   0   0.260   -4.0916   2.1441   2.4258
 9PE  H3    H  HCH2   0   0.242   -4.8394  -0.0961   2.6926
 9PE  H3A   H  HCH2   0   0.262   -6.1877   0.9477   2.2051
 9PE  H32   H  HCH2   0   0.281   -6.9228  -1.0110  -1.3268
 9PE  H32A  H  HCH2   0   0.259   -5.7691  -2.2451  -0.9018
 9PE  H33   H  HCH2   0   0.219   -7.5776  -3.6561   0.0864
 9PE  H33A  H  HCH2   0   0.221   -8.7589  -2.4081  -0.2518
 9PE  H34   H  HCH2   0   0.210   -8.3421  -2.6218  -2.6835
 9PE  H34A  H  HCH2   0   0.210   -7.1055  -3.8256  -2.3916
 9PE  H35   H  HCH2   0   0.207   -8.7863  -5.3481  -1.3766
 9PE  H35A  H  HCH2   0   0.207  -10.0358  -4.1406  -1.5884
 9PE  H36   H  HCH2   0   0.210   -9.7274  -4.2364  -4.0601
 9PE  H36A  H  HCH2   0   0.210   -8.4618  -5.4274  -3.8659
 9PE  H37   H  HCH3   0   0.215  -11.3811  -5.8258  -3.0104
 9PE  H37A  H  HCH3   0   0.226  -10.6294  -6.5300  -4.4387
 9PE  H37B  H  HCH3   0   0.216  -10.1034  -7.0234  -2.8332
 9PE  H22   H  HCH2   0   0.268   -0.9430  -0.2655   0.8203
 9PE  H22A  H  HCH2   0   0.276   -0.8936   0.8955  -0.4777
 9PE  H23   H  HCH2   0   0.225    0.7074   2.3172   0.8440
 9PE  H23A  H  HCH2   0   0.224    0.6642   1.1473   2.1467
 9PE  H24   H  HCH2   0   0.212    1.5562  -0.6067   0.5882
 9PE  H24A  H  HCH2   0   0.212    1.6131   0.5775  -0.6997
 9PE  H25   H  HCH2   0   0.209    3.2100   1.9594   0.6520
 9PE  H25A  H  HCH2   0   0.208    3.1571   0.7649   1.9301
 9PE  H26   H  HCH2   0   0.207    4.0693  -0.9583   0.3543
 9PE  H26A  H  HCH2   0   0.207    4.1276   0.2414  -0.9186
 9PE  H27   H  HCH2   0   0.206    5.7200   1.6092   0.4485
 9PE  H27A  H  HCH2   0   0.206    5.6638   0.4055   1.7174
 9PE  H28   H  HCH2   0   0.206    6.5849  -1.3053   0.1357
 9PE  H28A  H  HCH2   0   0.206    6.6419  -0.1002  -1.1319
 9PE  H29   H  HCH2   0   0.206    8.2305   1.2650   0.2412
 9PE  H29A  H  HCH2   0   0.206    8.1756   0.0571   1.5061
 9PE  H2A   H  HCH2   0   0.206    9.1014  -1.6467  -0.0796
 9PE  H2AA  H  HCH2   0   0.206    9.1549  -0.4388  -1.3446
 9PE  H2B   H  HCH2   0   0.206   10.7412   0.9272   0.0305
 9PE  H2BA  H  HCH2   0   0.206   10.6908  -0.2842   1.2923
 9PE  H2C   H  HCH2   0   0.206   11.6186  -1.9816  -0.2989
 9PE  H2CA  H  HCH2   0   0.206   11.6663  -0.7708  -1.5613
 9PE  H2D   H  HCH2   0   0.206   13.2522   0.5963  -0.1865
 9PE  H2DA  H  HCH2   0   0.206   13.2084  -0.6189   1.0719
 9PE  H2E   H  HCH2   0   0.206   14.1358  -2.3092  -0.5267
 9PE  H2EA  H  HCH2   0   0.206   14.1762  -1.0952  -1.7862
 9PE  H2F   H  HCH2   0   0.206   15.7639   0.2722  -0.4138
 9PE  H2FA  H  HCH2   0   0.206   15.7272  -0.9462   0.8418
 9PE  H2G   H  HCH2   0   0.205   16.6516  -2.6309  -0.7648
 9PE  H2GA  H  HCH2   0   0.205   16.6857  -1.4138  -2.0212
 9PE  H2H   H  HCH2   0   0.210   18.2773  -0.0497  -0.6534
 9PE  H2HA  H  HCH2   0   0.210   18.2444  -1.2679   0.6002
 9PE  H2I   H  HCH3   0   0.216   19.2002  -2.9547  -1.0047
 9PE  H2IA  H  HCH3   0   0.216   19.2334  -1.7289  -2.2672
 9PE  H2IB  H  HCH3   0   0.226   20.2595  -1.5570  -0.8460

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
 9PE  O12  P     deloc   1.501  0.020  1.501
 9PE  P    O11   single  1.637  0.020  1.637
 9PE  P    O14   deloc   1.497  0.020  1.497
 9PE  P    O13   single  1.638  0.020  1.638
 9PE  C12  N     single  1.454  0.020  1.454
 9PE  N    HN    single  0.890  0.020  1.040
 9PE  N    HNA   single  0.890  0.020  1.040
 9PE  O11  C1    single  1.409  0.020  1.409
 9PE  O13  C11   single  1.413  0.020  1.413
 9PE  C11  C12   single  1.514  0.020  1.514
 9PE  C11  H11   single  0.970  0.020  1.090
 9PE  C11  H11A  single  0.970  0.020  1.090
 9PE  C12  H12   single  0.970  0.020  1.090
 9PE  C12  H12A  single  0.970  0.020  1.090
 9PE  C2   C1    single  1.518  0.020  1.518
 9PE  C1   H1    single  0.970  0.020  1.090
 9PE  C1   H1A   single  0.970  0.020  1.090
 9PE  O21  C2    single  1.435  0.020  1.435
 9PE  C2   C3    single  1.512  0.020  1.512
 9PE  C2   H2    single  0.970  0.020  1.090
 9PE  O31  C3    single  1.423  0.020  1.423
 9PE  C3   H3    single  0.970  0.020  1.090
 9PE  C3   H3A   single  0.970  0.020  1.090
 9PE  O31  C31   single  1.325  0.020  1.325
 9PE  C31  O32   double  1.208  0.020  1.208
 9PE  C32  C31   single  1.503  0.020  1.503
 9PE  C33  C32   single  1.520  0.020  1.520
 9PE  C32  H32   single  0.970  0.020  1.090
 9PE  C32  H32A  single  0.970  0.020  1.090
 9PE  C34  C33   single  1.524  0.020  1.524
 9PE  C33  H33   single  0.970  0.020  1.090
 9PE  C33  H33A  single  0.970  0.020  1.090
 9PE  C35  C34   single  1.523  0.020  1.523
 9PE  C34  H34   single  0.970  0.020  1.090
 9PE  C34  H34A  single  0.970  0.020  1.090
 9PE  C36  C35   single  1.524  0.020  1.524
 9PE  C35  H35   single  0.970  0.020  1.090
 9PE  C35  H35A  single  0.970  0.020  1.090
 9PE  C37  C36   single  1.522  0.020  1.522
 9PE  C36  H36   single  0.970  0.020  1.090
 9PE  C36  H36A  single  0.970  0.020  1.090
 9PE  C37  H37   single  0.970  0.020  1.090
 9PE  C37  H37A  single  0.970  0.020  1.090
 9PE  C37  H37B  single  0.970  0.020  1.090
 9PE  C21  O21   single  1.329  0.020  1.329
 9PE  O22  C21   double  1.206  0.020  1.206
 9PE  C22  C21   single  1.505  0.020  1.505
 9PE  C23  C22   single  1.520  0.020  1.520
 9PE  C22  H22   single  0.970  0.020  1.090
 9PE  C22  H22A  single  0.970  0.020  1.090
 9PE  C23  C24   single  1.523  0.020  1.523
 9PE  C23  H23   single  0.970  0.020  1.090
 9PE  C23  H23A  single  0.970  0.020  1.090
 9PE  C25  C24   single  1.523  0.020  1.523
 9PE  C24  H24   single  0.970  0.020  1.090
 9PE  C24  H24A  single  0.970  0.020  1.090
 9PE  C26  C25   single  1.523  0.020  1.523
 9PE  C25  H25   single  0.970  0.020  1.090
 9PE  C25  H25A  single  0.970  0.020  1.090
 9PE  C27  C26   single  1.524  0.020  1.524
 9PE  C26  H26   single  0.970  0.020  1.090
 9PE  C26  H26A  single  0.970  0.020  1.090
 9PE  C28  C27   single  1.523  0.020  1.523
 9PE  C27  H27   single  0.970  0.020  1.090
 9PE  C27  H27A  single  0.970  0.020  1.090
 9PE  C28  C29   single  1.524  0.020  1.524
 9PE  C28  H28   single  0.970  0.020  1.090
 9PE  C28  H28A  single  0.970  0.020  1.090
 9PE  C2A  C29   single  1.523  0.020  1.523
 9PE  C29  H29   single  0.970  0.020  1.090
 9PE  C29  H29A  single  0.970  0.020  1.090
 9PE  C2A  C2B   single  1.524  0.020  1.524
 9PE  C2A  H2A   single  0.970  0.020  1.090
 9PE  C2A  H2AA  single  0.970  0.020  1.090
 9PE  C2C  C2B   single  1.523  0.020  1.523
 9PE  C2B  H2B   single  0.970  0.020  1.090
 9PE  C2B  H2BA  single  0.970  0.020  1.090
 9PE  C2C  C2D   single  1.524  0.020  1.524
 9PE  C2C  H2C   single  0.970  0.020  1.090
 9PE  C2C  H2CA  single  0.970  0.020  1.090
 9PE  C2E  C2D   single  1.523  0.020  1.523
 9PE  C2D  H2D   single  0.970  0.020  1.090
 9PE  C2D  H2DA  single  0.970  0.020  1.090
 9PE  C2E  C2F   single  1.524  0.020  1.524
 9PE  C2E  H2E   single  0.970  0.020  1.090
 9PE  C2E  H2EA  single  0.970  0.020  1.090
 9PE  C2G  C2F   single  1.523  0.020  1.523
 9PE  C2F  H2F   single  0.970  0.020  1.090
 9PE  C2F  H2FA  single  0.970  0.020  1.090
 9PE  C2H  C2G   single  1.524  0.020  1.524
 9PE  C2G  H2G   single  0.970  0.020  1.090
 9PE  C2G  H2GA  single  0.970  0.020  1.090
 9PE  C2I  C2H   single  1.522  0.020  1.522
 9PE  C2H  H2H   single  0.970  0.020  1.090
 9PE  C2H  H2HA  single  0.970  0.020  1.090
 9PE  C2I  H2I   single  0.970  0.020  1.090
 9PE  C2I  H2IA  single  0.970  0.020  1.090
 9PE  C2I  H2IB  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
 9PE  O14   P    O13   109.24  3.000
 9PE  O13   P    O12   109.58  3.000
 9PE  O14   P    O12   120.90  3.000
 9PE  O13   P    O11    99.99  3.000
 9PE  O14   P    O11   105.07  3.000
 9PE  O12   P    O11   109.97  3.000
 9PE  HNA   N    HN    105.88  3.000
 9PE  HNA   N    C12   109.43  3.000
 9PE  HN    N    C12   109.57  3.000
 9PE  C1    O11  P     120.51  3.000
 9PE  C11   O13  P     123.39  3.000
 9PE  H11A  C11  H11   107.04  3.000
 9PE  H11A  C11  C12   108.28  3.000
 9PE  H11   C11  C12   109.62  3.000
 9PE  H11A  C11  O13   109.45  3.000
 9PE  H11   C11  O13   111.20  3.000
 9PE  C12   C11  O13   111.12  3.000
 9PE  H12A  C12  H12   106.51  3.000
 9PE  H12A  C12  C11   106.59  3.000
 9PE  H12   C12  C11   109.17  3.000
 9PE  H12A  C12  N     113.51  3.000
 9PE  H12   C12  N     108.57  3.000
 9PE  C11   C12  N     112.27  3.000
 9PE  H1A   C1   H1    107.23  3.000
 9PE  H1A   C1   C2    106.58  3.000
 9PE  H1    C1   C2    108.95  3.000
 9PE  H1A   C1   O11   112.96  3.000
 9PE  H1    C1   O11   109.45  3.000
 9PE  C2    C1   O11   111.49  3.000
 9PE  H2    C2   O21   110.01  3.000
 9PE  H2    C2   C3    106.14  3.000
 9PE  O21   C2   C3    107.34  3.000
 9PE  H2    C2   C1    106.83  3.000
 9PE  C3    C2   C1    115.13  3.000
 9PE  O21   C2   C1    111.24  3.000
 9PE  H3A   C3   H3    108.51  3.000
 9PE  H3A   C3   O31   111.33  3.000
 9PE  H3    C3   O31   109.81  3.000
 9PE  H3A   C3   C2    107.87  3.000
 9PE  H3    C3   C2    109.71  3.000
 9PE  O31   C3   C2    109.57  3.000
 9PE  C31   O31  C3    118.22  3.000
 9PE  C32   C31  O32   125.21  3.000
 9PE  C32   C31  O31   111.36  3.000
 9PE  O32   C31  O31   123.43  3.000
 9PE  H32A  C32  H32   105.43  3.000
 9PE  H32A  C32  C33   110.55  3.000
 9PE  H32   C32  C33   111.04  3.000
 9PE  H32A  C32  C31   108.62  3.000
 9PE  H32   C32  C31   107.08  3.000
 9PE  C33   C32  C31   113.73  3.000
 9PE  H33A  C33  H33   106.38  3.000
 9PE  H33A  C33  C34   109.07  3.000
 9PE  H33   C33  C34   109.50  3.000
 9PE  H33A  C33  C32   109.85  3.000
 9PE  H33   C33  C32   109.80  3.000
 9PE  C34   C33  C32   112.07  3.000
 9PE  H34A  C34  H34   106.03  3.000
 9PE  H34A  C34  C35   109.33  3.000
 9PE  H34   C34  C35   109.49  3.000
 9PE  H34A  C34  C33   109.70  3.000
 9PE  H34   C34  C33   109.18  3.000
 9PE  C35   C34  C33   112.87  3.000
 9PE  H35A  C35  H35   106.03  3.000
 9PE  H35A  C35  C36   109.16  3.000
 9PE  H35   C35  C36   109.36  3.000
 9PE  H35A  C35  C34   109.40  3.000
 9PE  H35   C35  C34   109.27  3.000
 9PE  C36   C35  C34   113.36  3.000
 9PE  H36A  C36  H36   106.04  3.000
 9PE  H36A  C36  C37   109.51  3.000
 9PE  H36   C36  C37   109.61  3.000
 9PE  H36A  C36  C35   109.39  3.000
 9PE  H36   C36  C35   109.17  3.000
 9PE  C37   C36  C35   112.89  3.000
 9PE  H37B  C37  H37A  107.51  3.000
 9PE  H37B  C37  H37   107.46  3.000
 9PE  H37A  C37  H37   107.61  3.000
 9PE  H37B  C37  C36   111.17  3.000
 9PE  H37A  C37  C36   111.62  3.000
 9PE  H37   C37  C36   111.27  3.000
 9PE  C21   O21  C2    119.37  3.000
 9PE  C22   C21  O22   124.92  3.000
 9PE  C22   C21  O21   111.28  3.000
 9PE  O22   C21  O21   123.80  3.000
 9PE  H22A  C22  H22   105.47  3.000
 9PE  H22A  C22  C23   110.21  3.000
 9PE  H22   C22  C23   110.70  3.000
 9PE  H22A  C22  C21   107.38  3.000
 9PE  H22   C22  C21   108.97  3.000
 9PE  C23   C22  C21   113.72  3.000
 9PE  H23A  C23  H23   106.44  3.000
 9PE  H23A  C23  C24   109.34  3.000
 9PE  H23   C23  C24   109.38  3.000
 9PE  H23A  C23  C22   109.67  3.000
 9PE  H23   C23  C22   109.88  3.000
 9PE  C24   C23  C22   111.98  3.000
 9PE  H24A  C24  H24   106.06  3.000
 9PE  H24A  C24  C25   109.43  3.000
 9PE  H24   C24  C25   109.29  3.000
 9PE  H24A  C24  C23   109.41  3.000
 9PE  H24   C24  C23   109.65  3.000
 9PE  C25   C24  C23   112.77  3.000
 9PE  H25A  C25  H25   106.02  3.000
 9PE  H25A  C25  C26   109.32  3.000
 9PE  H25   C25  C26   109.39  3.000
 9PE  H25A  C25  C24   109.29  3.000
 9PE  H25   C25  C24   109.27  3.000
 9PE  C26   C25  C24   113.30  3.000
 9PE  H26A  C26  H26   106.01  3.000
 9PE  H26A  C26  C27   109.37  3.000
 9PE  H26   C26  C27   109.27  3.000
 9PE  H26A  C26  C25   109.32  3.000
 9PE  H26   C26  C25   109.44  3.000
 9PE  C27   C26  C25   113.18  3.000
 9PE  H27A  C27  H27   105.97  3.000
 9PE  H27A  C27  C28   109.30  3.000
 9PE  H27   C27  C28   109.38  3.000
 9PE  H27A  C27  C26   109.32  3.000
 9PE  H27   C27  C26   109.24  3.000
 9PE  C28   C27  C26   113.36  3.000
 9PE  H28A  C28  H28   105.98  3.000
 9PE  H28A  C28  C29   109.34  3.000
 9PE  H28   C28  C29   109.27  3.000
 9PE  H28A  C28  C27   109.31  3.000
 9PE  H28   C28  C27   109.42  3.000
 9PE  C29   C28  C27   113.26  3.000
 9PE  H29A  C29  H29   105.97  3.000
 9PE  H29A  C29  C2A   109.31  3.000
 9PE  H29   C29  C2A   109.37  3.000
 9PE  H29A  C29  C28   109.33  3.000
 9PE  H29   C29  C28   109.24  3.000
 9PE  C2A   C29  C28   113.35  3.000
 9PE  H2AA  C2A  H2A   105.97  3.000
 9PE  H2AA  C2A  C2B   109.33  3.000
 9PE  H2A   C2A  C2B   109.27  3.000
 9PE  H2AA  C2A  C29   109.30  3.000
 9PE  H2A   C2A  C29   109.41  3.000
 9PE  C2B   C2A  C29   113.29  3.000
 9PE  H2BA  C2B  H2B   105.97  3.000
 9PE  H2BA  C2B  C2C   109.33  3.000
 9PE  H2B   C2B  C2C   109.37  3.000
 9PE  H2BA  C2B  C2A   109.34  3.000
 9PE  H2B   C2B  C2A   109.24  3.000
 9PE  C2C   C2B  C2A   113.32  3.000
 9PE  H2CA  C2C  H2C   105.97  3.000
 9PE  H2CA  C2C  C2D   109.31  3.000
 9PE  H2C   C2C  C2D   109.28  3.000
 9PE  H2CA  C2C  C2B   109.29  3.000
 9PE  H2C   C2C  C2B   109.41  3.000
 9PE  C2D   C2C  C2B   113.32  3.000
 9PE  H2DA  C2D  H2D   105.97  3.000
 9PE  H2DA  C2D  C2E   109.34  3.000
 9PE  H2D   C2D  C2E   109.37  3.000
 9PE  H2DA  C2D  C2C   109.35  3.000
 9PE  H2D   C2D  C2C   109.25  3.000
 9PE  C2E   C2D  C2C   113.30  3.000
 9PE  H2EA  C2E  H2E   105.96  3.000
 9PE  H2EA  C2E  C2F   109.30  3.000
 9PE  H2E   C2E  C2F   109.28  3.000
 9PE  H2EA  C2E  C2D   109.29  3.000
 9PE  H2E   C2E  C2D   109.40  3.000
 9PE  C2F   C2E  C2D   113.35  3.000
 9PE  H2FA  C2F  H2F   105.98  3.000
 9PE  H2FA  C2F  C2G   109.35  3.000
 9PE  H2F   C2F  C2G   109.38  3.000
 9PE  H2FA  C2F  C2E   109.34  3.000
 9PE  H2F   C2F  C2E   109.26  3.000
 9PE  C2G   C2F  C2E   113.27  3.000
 9PE  H2GA  C2G  H2G   105.94  3.000
 9PE  H2GA  C2G  C2H   109.27  3.000
 9PE  H2G   C2G  C2H   109.24  3.000
 9PE  H2GA  C2G  C2F   109.32  3.000
 9PE  H2G   C2G  C2F   109.40  3.000
 9PE  C2H   C2G  C2F   113.40  3.000
 9PE  H2HA  C2H  H2H   106.01  3.000
 9PE  H2HA  C2H  C2I   109.60  3.000
 9PE  H2H   C2H  C2I   109.63  3.000
 9PE  H2HA  C2H  C2G   109.26  3.000
 9PE  H2H   C2H  C2G   109.23  3.000
 9PE  C2I   C2H  C2G   112.88  3.000
 9PE  H2IB  C2I  H2IA  107.63  3.000
 9PE  H2IB  C2I  H2I   107.60  3.000
 9PE  H2IA  C2I  H2I   107.42  3.000
 9PE  H2IB  C2I  C2H   111.67  3.000
 9PE  H2IA  C2I  C2H   111.16  3.000
 9PE  H2I   C2I  C2H   111.16  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
 9PE  Var_01  C2   C1   O11  P     129.03  30.0  3
 9PE  Var_02  C12  C11  O13  P    -139.65  30.0  3
 9PE  Var_03  O13  C11  C12  N      66.84  30.0  1
 9PE  Var_04  O22  C21  O21  C2      0.86  30.0  1
 9PE  Var_05  O32  C31  O31  C3     -8.53  30.0  3
 9PE  Var_06  C33  C32  C31  O31   172.73  30.0  1
 9PE  Var_07  C34  C33  C32  C31   175.87  30.0  2
 9PE  Var_08  C35  C34  C33  C32   177.40  30.0  1
 9PE  Var_09  C36  C35  C34  C33   176.96  30.0  2
 9PE  Var_10  C37  C36  C35  C34   179.05  30.0  1
 9PE  Var_11  C23  C22  C21  O21  -168.19  30.0  2
 9PE  Var_12  C24  C23  C22  C21  -178.75  30.0  2
 9PE  Var_13  C25  C24  C23  C22  -179.04  30.0  3
 9PE  Var_14  C26  C25  C24  C23  -179.44  30.0  2
 9PE  Var_15  C27  C26  C25  C24  -179.67  30.0  1
 9PE  Var_16  C28  C27  C26  C25  -179.78  30.0  2
 9PE  Var_17  C29  C28  C27  C26  -179.94  30.0  1
 9PE  Var_18  C2A  C29  C28  C27  -179.82  30.0  3
 9PE  Var_19  C2B  C2A  C29  C28   179.93  30.0  2
 9PE  Var_20  C2C  C2B  C2A  C29  -179.76  30.0  3
 9PE  Var_21  C2D  C2C  C2B  C2A   179.86  30.0  2
 9PE  Var_22  C2E  C2D  C2C  C2B  -179.69  30.0  3
 9PE  Var_23  C2F  C2E  C2D  C2C   179.82  30.0  2
 9PE  Var_24  C2G  C2F  C2E  C2D  -179.71  30.0  3
 9PE  Var_25  C2H  C2G  C2F  C2E   179.86  30.0  2
 9PE  Var_26  C2I  C2H  C2G  C2F  -179.88  30.0  1
 9PE  Var_27  HN   N    C12  C11    67.15  30.0  3
 9PE  Var_28  H3   C3   O31  C31    78.17  30.0  3
 9PE  Var_29  H37  C37  C36  C35    59.14  30.0  3
 9PE  Var_30  H2I  C2I  C2H  C2G   -59.83  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
 9PE  chir_02  C2  C1  O21  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
 9PE  plan-1  O31  0.020
 9PE  plan-1  O32  0.020
 9PE  plan-1  C31  0.020
 9PE  plan-1  C32  0.020
 9PE  plan-2  O21  0.020
 9PE  plan-2  O22  0.020
 9PE  plan-2  C21  0.020
 9PE  plan-2  C22  0.020

