# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 07:21:09 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: (4R,7R)-7-(decanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphanonadecan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
#
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
 P1O  P1O  '(4R,7R)-7-(decanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphanonadecan-1-aminium 4-oxide'  ligand  94  38  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P1O
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
 P1O  O1   O  OP    -1  -0.779    0.4952  -3.3723   0.1147
 P1O  O2   O  O      0  -0.757   -1.7047  -2.0214   0.3088
 P1O  P1   P  P      0   1.377   -0.2198  -2.0983   0.4709
 P1O  O3   O  O2     0  -0.602    0.5296  -0.8523  -0.3039
 P1O  C1   C  CH2    0  -0.186    0.6550  -0.9057  -1.7044
 P1O  C2   C  CH2    0  -0.347    2.0631  -0.5958  -2.1620
 P1O  N1   N  NT     1  -0.377    3.1234  -1.6496  -1.9650
 P1O  C3   C  CH3    0  -0.563    2.7173  -2.9453  -2.5792
 P1O  C4   C  CH3    0  -0.546    4.3558  -1.1555  -2.6438
 P1O  C5   C  CH3    0  -0.561    3.4419  -1.8734  -0.5247
 P1O  O4   O  O2     0  -0.604    0.2470  -1.5965   1.9541
 P1O  C6   C  CH2    0  -0.201   -0.5398  -1.8852   3.0887
 P1O  C7   C  CH1    0  -0.004   -1.1835  -0.6379   3.6732
 P1O  C8   C  CH2    0  -0.229   -0.2261   0.3813   4.2563
 P1O  O5   O  O2     0  -0.460    0.5895   0.9914   3.2622
 P1O  C9   C  C      0   0.627    1.8527   0.5999   3.1088
 P1O  O6   O  O      0  -0.454    2.4099  -0.1810   3.8369
 P1O  C10  C  CH2    0  -0.595    2.4758   1.2679   1.9156
 P1O  C11  C  CH2    0  -0.438    3.9898   1.1447   1.8559
 P1O  C12  C  CH2    0  -0.427    4.5599   1.7880   0.5980
 P1O  C13  C  CH2    0  -0.413    6.0720   1.6497   0.4859
 P1O  C14  C  CH2    0  -0.417    6.6332   2.2322  -0.8047
 P1O  C15  C  CH2    0  -0.411    8.1496   2.1285  -0.9020
 P1O  C16  C  CH2    0  -0.406    8.7064   2.6748  -2.2105
 P1O  C17  C  CH2    0  -0.419   10.2240   2.5801  -2.3072
 P1O  C18  C  CH3    0  -0.662   10.7673   3.1209  -3.6225
 P1O  O7   O  O2     0  -0.466   -1.9626   0.0433   2.6902
 P1O  C19  C  C      0   0.628   -3.1864  -0.3999   2.4102
 P1O  O8   O  O      0  -0.460   -3.7222  -1.2962   3.0132
 P1O  C20  C  CH2    0  -0.587   -3.7992   0.3616   1.2696
 P1O  C21  C  CH2    0  -0.419   -5.3056   0.1879   1.1577
 P1O  C22  C  CH2    0  -0.414   -5.8723   0.8721  -0.0798
 P1O  C23  C  CH2    0  -0.412   -7.3876   0.7518  -0.1790
 P1O  C24  C  CH2    0  -0.411   -7.9573   1.3491  -1.4593
 P1O  C25  C  CH2    0  -0.411   -9.4756   1.2549  -1.5427
 P1O  C26  C  CH2    0  -0.406  -10.0428   1.8067  -2.8446
 P1O  C27  C  CH2    0  -0.418  -11.5616   1.7168  -2.9284
 P1O  C28  C  CH3    0  -0.662  -12.1144   2.2591  -4.2391
 P1O  H1   H  HCH2   0   0.242    0.3048  -1.8489  -2.1327
 P1O  H2   H  HCH2   0   0.264    0.0367  -0.1228  -2.1531
 P1O  H3   H  HCH2   0   0.306    2.0315  -0.4024  -3.2340
 P1O  H4   H  HCH2   0   0.298    2.4281   0.3083  -1.6726
 P1O  H5   H  HCH3   0   0.293    2.4207  -2.7785  -3.6114
 P1O  H6   H  HCH3   0   0.296    3.5667  -3.6219  -2.5463
 P1O  H7   H  HCH3   0   0.298    1.8970  -3.3726  -2.0110
 P1O  H8   H  HCH3   0   0.299    5.1481  -1.8891  -2.5248
 P1O  H9   H  HCH3   0   0.300    4.1525  -1.0011  -3.6998
 P1O  H10  H  HCH3   0   0.279    4.6575  -0.2139  -2.1913
 P1O  H11  H  HCH3   0   0.309    2.6076  -2.3540  -0.0279
 P1O  H12  H  HCH3   0   0.292    4.3180  -2.5141  -0.4652
 P1O  H13  H  HCH3   0   0.265    3.6604  -0.9173  -0.0574
 P1O  H14  H  HCH2   0   0.240    0.1013  -2.3272   3.8566
 P1O  H15  H  HCH2   0   0.239   -1.3209  -2.6184   2.8722
 P1O  H16  H  HCH1   0   0.258   -1.8108  -0.9655   4.5095
 P1O  H17  H  HCH2   0   0.251    0.3725  -0.0933   5.0346
 P1O  H18  H  HCH2   0   0.264   -0.7969   1.1879   4.7182
 P1O  H19  H  HCH2   0   0.268    2.1735   2.3183   1.8928
 P1O  H20  H  HCH2   0   0.275    2.0169   0.8102   1.0322
 P1O  H21  H  HCH2   0   0.221    4.2820   0.0911   1.8944
 P1O  H22  H  HCH2   0   0.240    4.4378   1.6133   2.7363
 P1O  H23  H  HCH2   0   0.228    4.2865   2.8479   0.5721
 P1O  H24  H  HCH2   0   0.192    4.0873   1.3472  -0.2899
 P1O  H25  H  HCH2   0   0.209    6.3497   0.5917   0.5553
 P1O  H26  H  HCH2   0   0.217    6.5428   2.1410   1.3440
 P1O  H27  H  HCH2   0   0.211    6.3346   3.2828  -0.8917
 P1O  H28  H  HCH2   0   0.207    6.1792   1.7203  -1.6613
 P1O  H29  H  HCH2   0   0.207    8.4501   1.0806  -0.7899
 P1O  H30  H  HCH2   0   0.208    8.6036   2.6640  -0.0609
 P1O  H31  H  HCH2   0   0.206    8.4015   3.7211  -2.3278
 P1O  H32  H  HCH2   0   0.206    8.2553   2.1341  -3.0502
 P1O  H33  H  HCH2   0   0.210   10.5297   1.5360  -2.1859
 P1O  H34  H  HCH2   0   0.210   10.6740   3.1253  -1.4717
 P1O  H35  H  HCH3   0   0.226   11.8522   3.0251  -3.6798
 P1O  H36  H  HCH3   0   0.215   10.3423   2.5852  -4.4735
 P1O  H37  H  HCH3   0   0.216   10.5232   4.1778  -3.7455
 P1O  H38  H  HCH2   0   0.257   -3.5337   1.4186   1.3538
 P1O  H39  H  HCH2   0   0.279   -3.3035  -0.0036   0.3647
 P1O  H40  H  HCH2   0   0.222   -5.5541  -0.8756   1.1223
 P1O  H41  H  HCH2   0   0.221   -5.7920   0.5882   2.0523
 P1O  H42  H  HCH2   0   0.211   -5.5920   1.9312  -0.0796
 P1O  H43  H  HCH2   0   0.211   -5.4125   0.4373  -0.9742
 P1O  H44  H  HCH2   0   0.207   -7.6728  -0.3045  -0.1171
 P1O  H45  H  HCH2   0   0.208   -7.8475   1.2394   0.6876
 P1O  H46  H  HCH2   0   0.206   -7.6546   2.3993  -1.5394
 P1O  H47  H  HCH2   0   0.207   -7.5137   0.8408  -2.3227
 P1O  H48  H  HCH2   0   0.205   -9.7807   0.2081  -1.4309
 P1O  H49  H  HCH2   0   0.206   -9.9199   1.7901  -0.6961
 P1O  H50  H  HCH2   0   0.205   -9.7356   2.8523  -2.9621
 P1O  H51  H  HCH2   0   0.205   -9.6009   1.2667  -3.6896
 P1O  H52  H  HCH2   0   0.209  -11.8695   0.6736  -2.8045
 P1O  H53  H  HCH2   0   0.210  -12.0028   2.2633  -2.0890
 P1O  H54  H  HCH3   0   0.216  -11.8681   3.3151  -4.3646
 P1O  H55  H  HCH3   0   0.215  -11.6983   1.7215  -5.0934
 P1O  H56  H  HCH3   0   0.226  -13.2001   2.1665  -4.2873

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
 P1O  O1   P1   deloc   1.504  0.020  1.504
 P1O  O2   P1   deloc   1.496  0.020  1.496
 P1O  P1   O3   single  1.648  0.020  1.648
 P1O  P1   O4   single  1.634  0.020  1.634
 P1O  O3   C1   single  1.407  0.020  1.407
 P1O  C1   C2   single  1.513  0.020  1.513
 P1O  C1   H1   single  0.970  0.020  1.090
 P1O  C1   H2   single  0.970  0.020  1.090
 P1O  C2   N1   single  1.508  0.020  1.508
 P1O  C2   H3   single  0.970  0.020  1.090
 P1O  C2   H4   single  0.970  0.020  1.090
 P1O  N1   C3   single  1.490  0.020  1.490
 P1O  N1   C4   single  1.491  0.020  1.491
 P1O  N1   C5   single  1.492  0.020  1.492
 P1O  C3   H5   single  0.970  0.020  1.090
 P1O  C3   H6   single  0.970  0.020  1.090
 P1O  C3   H7   single  0.970  0.020  1.090
 P1O  C4   H8   single  0.970  0.020  1.090
 P1O  C4   H9   single  0.970  0.020  1.090
 P1O  C4   H10  single  0.970  0.020  1.090
 P1O  C5   H11  single  0.970  0.020  1.090
 P1O  C5   H12  single  0.970  0.020  1.090
 P1O  C5   H13  single  0.970  0.020  1.090
 P1O  O4   C6   single  1.411  0.020  1.411
 P1O  C6   C7   single  1.520  0.020  1.520
 P1O  C6   H14  single  0.970  0.020  1.090
 P1O  C6   H15  single  0.970  0.020  1.090
 P1O  C7   C8   single  1.515  0.020  1.515
 P1O  C7   O7   single  1.427  0.020  1.427
 P1O  C7   H16  single  0.970  0.020  1.090
 P1O  C8   O5   single  1.423  0.020  1.423
 P1O  C8   H17  single  0.970  0.020  1.090
 P1O  C8   H18  single  0.970  0.020  1.090
 P1O  O5   C9   single  1.331  0.020  1.331
 P1O  C9   O6   double  1.204  0.020  1.204
 P1O  C9   C10  single  1.503  0.020  1.503
 P1O  C10  C11  single  1.520  0.020  1.520
 P1O  C10  H19  single  0.970  0.020  1.090
 P1O  C10  H20  single  0.970  0.020  1.090
 P1O  C11  C12  single  1.523  0.020  1.523
 P1O  C11  H21  single  0.970  0.020  1.090
 P1O  C11  H22  single  0.970  0.020  1.090
 P1O  C12  C13  single  1.523  0.020  1.523
 P1O  C12  H23  single  0.970  0.020  1.090
 P1O  C12  H24  single  0.970  0.020  1.090
 P1O  C13  C14  single  1.523  0.020  1.523
 P1O  C13  H25  single  0.970  0.020  1.090
 P1O  C13  H26  single  0.970  0.020  1.090
 P1O  C14  C15  single  1.523  0.020  1.523
 P1O  C14  H27  single  0.970  0.020  1.090
 P1O  C14  H28  single  0.970  0.020  1.090
 P1O  C15  C16  single  1.523  0.020  1.523
 P1O  C15  H29  single  0.970  0.020  1.090
 P1O  C15  H30  single  0.970  0.020  1.090
 P1O  C16  C17  single  1.524  0.020  1.524
 P1O  C16  H31  single  0.970  0.020  1.090
 P1O  C16  H32  single  0.970  0.020  1.090
 P1O  C17  C18  single  1.522  0.020  1.522
 P1O  C17  H33  single  0.970  0.020  1.090
 P1O  C17  H34  single  0.970  0.020  1.090
 P1O  C18  H35  single  0.970  0.020  1.090
 P1O  C18  H36  single  0.970  0.020  1.090
 P1O  C18  H37  single  0.970  0.020  1.090
 P1O  O7   C19  single  1.331  0.020  1.331
 P1O  C19  O8   double  1.206  0.020  1.206
 P1O  C19  C20  single  1.502  0.020  1.502
 P1O  C20  C21  single  1.521  0.020  1.521
 P1O  C20  H38  single  0.970  0.020  1.090
 P1O  C20  H39  single  0.970  0.020  1.090
 P1O  C21  C22  single  1.523  0.020  1.523
 P1O  C21  H40  single  0.970  0.020  1.090
 P1O  C21  H41  single  0.970  0.020  1.090
 P1O  C22  C23  single  1.523  0.020  1.523
 P1O  C22  H42  single  0.970  0.020  1.090
 P1O  C22  H43  single  0.970  0.020  1.090
 P1O  C23  C24  single  1.523  0.020  1.523
 P1O  C23  H44  single  0.970  0.020  1.090
 P1O  C23  H45  single  0.970  0.020  1.090
 P1O  C24  C25  single  1.524  0.020  1.524
 P1O  C24  H46  single  0.970  0.020  1.090
 P1O  C24  H47  single  0.970  0.020  1.090
 P1O  C25  C26  single  1.523  0.020  1.523
 P1O  C25  H48  single  0.970  0.020  1.090
 P1O  C25  H49  single  0.970  0.020  1.090
 P1O  C26  C27  single  1.524  0.020  1.524
 P1O  C26  H50  single  0.970  0.020  1.090
 P1O  C26  H51  single  0.970  0.020  1.090
 P1O  C27  C28  single  1.522  0.020  1.522
 P1O  C27  H52  single  0.970  0.020  1.090
 P1O  C27  H53  single  0.970  0.020  1.090
 P1O  C28  H54  single  0.970  0.020  1.090
 P1O  C28  H55  single  0.970  0.020  1.090
 P1O  C28  H56  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
 P1O  O4   P1   O3    93.71  3.000
 P1O  O4   P1   O2   111.48  3.000
 P1O  O3   P1   O2   111.21  3.000
 P1O  O4   P1   O1   109.84  3.000
 P1O  O3   P1   O1   108.24  3.000
 P1O  O2   P1   O1   119.34  3.000
 P1O  C1   O3   P1   118.68  3.000
 P1O  H2   C1   H1   105.99  3.000
 P1O  H2   C1   C2   104.80  3.000
 P1O  H1   C1   C2   110.88  3.000
 P1O  H2   C1   O3   109.32  3.000
 P1O  H1   C1   O3   113.21  3.000
 P1O  C2   C1   O3   112.10  3.000
 P1O  H4   C2   H3   107.69  3.000
 P1O  H4   C2   N1   106.58  3.000
 P1O  H3   C2   N1   105.84  3.000
 P1O  H4   C2   C1   110.21  3.000
 P1O  H3   C2   C1   107.88  3.000
 P1O  N1   C2   C1   118.15  3.000
 P1O  C5   N1   C4   108.22  3.000
 P1O  C5   N1   C3   109.00  3.000
 P1O  C4   N1   C3   109.01  3.000
 P1O  C5   N1   C2   112.40  3.000
 P1O  C4   N1   C2   106.86  3.000
 P1O  C3   N1   C2   111.23  3.000
 P1O  H7   C3   H6   109.25  3.000
 P1O  H7   C3   H5   110.57  3.000
 P1O  H6   C3   H5   109.73  3.000
 P1O  H7   C3   N1   109.42  3.000
 P1O  H6   C3   N1   108.42  3.000
 P1O  H5   C3   N1   109.41  3.000
 P1O  H10  C4   H9   109.47  3.000
 P1O  H10  C4   H8   109.68  3.000
 P1O  H9   C4   H8   109.82  3.000
 P1O  H10  C4   N1   109.07  3.000
 P1O  H9   C4   N1   109.57  3.000
 P1O  H8   C4   N1   109.21  3.000
 P1O  H13  C5   H12  109.46  3.000
 P1O  H13  C5   H11  110.37  3.000
 P1O  H12  C5   H11  109.52  3.000
 P1O  H13  C5   N1   109.03  3.000
 P1O  H12  C5   N1   108.26  3.000
 P1O  H11  C5   N1   110.17  3.000
 P1O  C6   O4   P1   120.53  3.000
 P1O  H15  C6   H14  106.68  3.000
 P1O  H15  C6   C7   108.90  3.000
 P1O  H14  C6   C7   108.05  3.000
 P1O  H15  C6   O4   112.12  3.000
 P1O  H14  C6   O4   108.70  3.000
 P1O  C7   C6   O4   112.17  3.000
 P1O  H16  C7   O7   110.85  3.000
 P1O  H16  C7   C8   105.62  3.000
 P1O  O7   C7   C8   106.79  3.000
 P1O  H16  C7   C6   106.89  3.000
 P1O  O7   C7   C6   110.97  3.000
 P1O  C8   C7   C6   115.61  3.000
 P1O  H18  C8   H17  107.87  3.000
 P1O  H18  C8   O5   106.18  3.000
 P1O  H17  C8   O5   111.74  3.000
 P1O  H18  C8   C7   109.26  3.000
 P1O  H17  C8   C7   109.19  3.000
 P1O  O5   C8   C7   112.43  3.000
 P1O  C9   O5   C8   119.87  3.000
 P1O  C10  C9   O6   125.20  3.000
 P1O  C10  C9   O5   110.74  3.000
 P1O  O6   C9   O5   124.06  3.000
 P1O  H20  C10  H19  105.59  3.000
 P1O  H20  C10  C11  110.59  3.000
 P1O  H19  C10  C11  110.64  3.000
 P1O  H20  C10  C9   106.31  3.000
 P1O  H19  C10  C9   109.20  3.000
 P1O  C11  C10  C9   114.09  3.000
 P1O  H22  C11  H21  105.96  3.000
 P1O  H22  C11  C12  109.31  3.000
 P1O  H21  C11  C12  109.62  3.000
 P1O  H22  C11  C10  109.98  3.000
 P1O  H21  C11  C10  110.03  3.000
 P1O  C12  C11  C10  111.77  3.000
 P1O  H24  C12  H23  105.19  3.000
 P1O  H24  C12  C13  109.35  3.000
 P1O  H23  C12  C13  109.52  3.000
 P1O  H24  C12  C11  109.70  3.000
 P1O  H23  C12  C11  109.57  3.000
 P1O  C13  C12  C11  113.21  3.000
 P1O  H26  C13  H25  105.93  3.000
 P1O  H26  C13  C14  109.51  3.000
 P1O  H25  C13  C14  109.24  3.000
 P1O  H26  C13  C12  109.18  3.000
 P1O  H25  C13  C12  109.55  3.000
 P1O  C14  C13  C12  113.18  3.000
 P1O  H28  C14  H27  105.83  3.000
 P1O  H28  C14  C15  109.30  3.000
 P1O  H27  C14  C15  109.36  3.000
 P1O  H28  C14  C13  109.33  3.000
 P1O  H27  C14  C13  109.49  3.000
 P1O  C15  C14  C13  113.26  3.000
 P1O  H30  C15  H29  105.97  3.000
 P1O  H30  C15  C16  109.43  3.000
 P1O  H29  C15  C16  109.30  3.000
 P1O  H30  C15  C14  109.29  3.000
 P1O  H29  C15  C14  109.37  3.000
 P1O  C16  C15  C14  113.23  3.000
 P1O  H32  C16  H31  105.93  3.000
 P1O  H32  C16  C17  109.32  3.000
 P1O  H31  C16  C17  109.24  3.000
 P1O  H32  C16  C15  109.31  3.000
 P1O  H31  C16  C15  109.42  3.000
 P1O  C17  C16  C15  113.35  3.000
 P1O  H34  C17  H33  106.00  3.000
 P1O  H34  C17  C18  109.63  3.000
 P1O  H33  C17  C18  109.57  3.000
 P1O  H34  C17  C16  109.28  3.000
 P1O  H33  C17  C16  109.29  3.000
 P1O  C18  C17  C16  112.84  3.000
 P1O  H37  C18  H36  107.47  3.000
 P1O  H37  C18  H35  107.55  3.000
 P1O  H36  C18  H35  107.65  3.000
 P1O  H37  C18  C17  111.19  3.000
 P1O  H36  C18  C17  111.11  3.000
 P1O  H35  C18  C17  111.66  3.000
 P1O  C19  O7   C7   119.19  3.000
 P1O  C20  C19  O8   125.12  3.000
 P1O  C20  C19  O7   111.46  3.000
 P1O  O8   C19  O7   123.42  3.000
 P1O  H39  C20  H38  106.05  3.000
 P1O  H39  C20  C21  110.47  3.000
 P1O  H38  C20  C21  110.90  3.000
 P1O  H39  C20  C19  105.89  3.000
 P1O  H38  C20  C19  109.43  3.000
 P1O  C21  C20  C19  113.71  3.000
 P1O  H41  C21  H40  106.35  3.000
 P1O  H41  C21  C22  109.55  3.000
 P1O  H40  C21  C22  109.04  3.000
 P1O  H41  C21  C20  109.78  3.000
 P1O  H40  C21  C20  109.81  3.000
 P1O  C22  C21  C20  112.15  3.000
 P1O  H43  C22  H42  106.04  3.000
 P1O  H43  C22  C23  109.45  3.000
 P1O  H42  C22  C23  109.32  3.000
 P1O  H43  C22  C21  109.20  3.000
 P1O  H42  C22  C21  109.81  3.000
 P1O  C23  C22  C21  112.80  3.000
 P1O  H45  C23  H44  105.97  3.000
 P1O  H45  C23  C24  109.47  3.000
 P1O  H44  C23  C24  109.15  3.000
 P1O  H45  C23  C22  109.32  3.000
 P1O  H44  C23  C22  109.34  3.000
 P1O  C24  C23  C22  113.32  3.000
 P1O  H47  C24  H46  105.97  3.000
 P1O  H47  C24  C25  109.37  3.000
 P1O  H46  C24  C25  109.30  3.000
 P1O  H47  C24  C23  109.20  3.000
 P1O  H46  C24  C23  109.50  3.000
 P1O  C25  C24  C23  113.23  3.000
 P1O  H49  C25  H48  105.95  3.000
 P1O  H49  C25  C26  109.42  3.000
 P1O  H48  C25  C26  109.24  3.000
 P1O  H49  C25  C24  109.36  3.000
 P1O  H48  C25  C24  109.32  3.000
 P1O  C26  C25  C24  113.29  3.000
 P1O  H51  C26  H50  105.93  3.000
 P1O  H51  C26  C27  109.29  3.000
 P1O  H50  C26  C27  109.25  3.000
 P1O  H51  C26  C25  109.29  3.000
 P1O  H50  C26  C25  109.44  3.000
 P1O  C27  C26  C25  113.37  3.000
 P1O  H53  C27  H52  106.00  3.000
 P1O  H53  C27  C28  109.64  3.000
 P1O  H52  C27  C28  109.55  3.000
 P1O  H53  C27  C26  109.28  3.000
 P1O  H52  C27  C26  109.29  3.000
 P1O  C28  C27  C26  112.85  3.000
 P1O  H56  C28  H55  107.64  3.000
 P1O  H56  C28  H54  107.56  3.000
 P1O  H55  C28  H54  107.48  3.000
 P1O  H56  C28  C27  111.67  3.000
 P1O  H55  C28  C27  111.09  3.000
 P1O  H54  C28  C27  111.20  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
 P1O  Var_01  C2   C1   O3   P1   -131.64  30.0  3
 P1O  Var_02  C7   C6   O4   P1   -111.19  30.0  3
 P1O  Var_03  N1   C2   C1   O3     74.49  30.0  3
 P1O  Var_04  O4   P1   O3   C1    168.75  30.0  1
 P1O  Var_05  C3   N1   C2   C1     54.43  30.0  3
 P1O  Var_06  O8   C19  O7   C7      5.63  30.0  3
 P1O  Var_07  O6   C9   O5   C8     -6.29  30.0  3
 P1O  Var_08  C11  C10  C9   O5    166.11  30.0  3
 P1O  Var_09  C12  C11  C10  C9    177.59  30.0  3
 P1O  Var_10  C13  C12  C11  C10  -178.41  30.0  3
 P1O  Var_11  C14  C13  C12  C11   177.15  30.0  3
 P1O  Var_12  C15  C14  C13  C12   178.45  30.0  3
 P1O  Var_13  C16  C15  C14  C13   178.34  30.0  3
 P1O  Var_14  C17  C16  C15  C14   179.65  30.0  3
 P1O  Var_15  C18  C17  C16  C15   179.64  30.0  3
 P1O  Var_16  C21  C20  C19  O7   -163.52  30.0  3
 P1O  Var_17  C22  C21  C20  C19  -174.91  30.0  3
 P1O  Var_18  C23  C22  C21  C20  -177.85  30.0  3
 P1O  Var_19  C24  C23  C22  C21  -176.08  30.0  3
 P1O  Var_20  C25  C24  C23  C22  -178.75  30.0  3
 P1O  Var_21  C26  C25  C24  C23  -177.94  30.0  3
 P1O  Var_22  C27  C26  C25  C24  -179.84  30.0  3
 P1O  Var_23  C28  C27  C26  C25  -179.45  30.0  3
 P1O  Var_24  H5   C3   N1   C2     51.81  30.0  3
 P1O  Var_25  H8   C4   N1   C2    179.99  30.0  3
 P1O  Var_26  H11  C5   N1   C2     69.57  30.0  3
 P1O  Var_27  H17  C8   O5   C9     21.15  30.0  1
 P1O  Var_28  H35  C18  C17  C16  -178.83  30.0  3
 P1O  Var_29  H54  C28  C27  C26   -61.03  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
 P1O  chir_02  C7  C6  C8  O7  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
 P1O  plan-1  O5   0.020
 P1O  plan-1  C9   0.020
 P1O  plan-1  O6   0.020
 P1O  plan-1  C10  0.020
 P1O  plan-2  O7   0.020
 P1O  plan-2  C19  0.020
 P1O  plan-2  O8   0.020
 P1O  plan-2  C20  0.020

