# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 19:43:20 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  95  38  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  OH1   0  -0.739    0.9100  -4.6537   1.6087
 P1O  O2   O  O     0  -0.693   -1.3580  -4.3340   0.5753
 P1O  P1   P  P     0   1.479   -0.1083  -3.6357   0.9174
 P1O  O3   O  O2    0  -0.579    0.6782  -2.9496  -0.2979
 P1O  C1   C  CH2   0  -0.213    0.8940  -3.6943  -1.4961
 P1O  C2   C  CH2   0  -0.353    1.7467  -2.9087  -2.4586
 P1O  N1   N  NT    1  -0.385    3.1862  -2.6752  -2.0757
 P1O  C3   C  CH3   0  -0.557    3.8402  -3.9370  -1.6330
 P1O  C4   C  CH3   0  -0.551    3.8863  -2.1634  -3.2910
 P1O  C5   C  CH3   0  -0.550    3.3151  -1.6464  -1.0042
 P1O  O4   O  O2    0  -0.562   -0.1966  -2.3453   1.8379
 P1O  C6   C  CH2   0  -0.207   -0.8583  -2.4118   3.1033
 P1O  C7   C  CH1   0  -0.058   -1.2161  -1.0135   3.5706
 P1O  C8   C  CH2   0  -0.196   -0.0417  -0.1468   3.9661
 P1O  O5   O  O2    0  -0.448    0.7355   0.1426   2.8100
 P1O  C9   C  C     0   0.614    1.8545   0.8399   2.9714
 P1O  O6   O  O     0  -0.452    2.2702   1.1845   4.0492
 P1O  C10  C  CH2   0  -0.587    2.4938   1.1604   1.6485
 P1O  C11  C  CH2   0  -0.421    3.9418   1.6114   1.7536
 P1O  C12  C  CH2   0  -0.417    4.5069   2.0137   0.3970
 P1O  C13  C  CH2   0  -0.412    5.9611   2.4604   0.4638
 P1O  C14  C  CH2   0  -0.412    6.5158   2.8822  -0.8912
 P1O  C15  C  CH2   0  -0.412    7.9703   3.3316  -0.8347
 P1O  C16  C  CH2   0  -0.406    8.5156   3.7686  -2.1886
 P1O  C17  C  CH2   0  -0.420    9.9712   4.2168  -2.1389
 P1O  C18  C  CH3   0  -0.662   10.4975   4.6635  -3.4961
 P1O  O7   O  O2    0  -0.464   -1.9427  -0.3045   2.5694
 P1O  C19  C  C     0   0.611   -3.2442  -0.5494   2.4054
 P1O  O8   O  O     0  -0.443   -3.8578  -1.3439   3.0702
 P1O  C20  C  CH2   0  -0.585   -3.8113   0.2870   1.2934
 P1O  C21  C  CH2   0  -0.419   -5.3127   0.1385   1.1083
 P1O  C22  C  CH2   0  -0.415   -5.8212   1.0088  -0.0344
 P1O  C23  C  CH2   0  -0.412   -7.3248   0.8980  -0.2515
 P1O  C24  C  CH2   0  -0.411   -7.8252   1.7765  -1.3914
 P1O  C25  C  CH2   0  -0.411   -9.3290   1.6805  -1.6170
 P1O  C26  C  CH2   0  -0.406   -9.8209   2.5641  -2.7566
 P1O  C27  C  CH2   0  -0.418  -11.3254   2.4788  -2.9836
 P1O  C28  C  CH3   0  -0.662  -11.8025   3.3608  -4.1293
 P1O  H1P  H  HOH1  0   0.496    1.7246  -4.2814   1.9722
 P1O  H1   H  HCH2  0   0.268    1.3315  -4.6714  -1.2808
 P1O  H2   H  HCH2  0   0.297   -0.0534  -3.8696  -2.0093
 P1O  H3   H  HCH2  0   0.322    1.7638  -3.4697  -3.3929
 P1O  H4   H  HCH2  0   0.320    1.3069  -1.9324  -2.6614
 P1O  H5   H  HCH3  0   0.304    3.6940  -4.7034  -2.3894
 P1O  H6   H  HCH3  0   0.309    4.9023  -3.7513  -1.5009
 P1O  H7   H  HCH3  0   0.287    3.4172  -4.2607  -0.6866
 P1O  H8   H  HCH3  0   0.299    4.9158  -1.9313  -3.0340
 P1O  H9   H  HCH3  0   0.301    3.8638  -2.9231  -4.0673
 P1O  H10  H  HCH3  0   0.301    3.3823  -1.2644  -3.6353
 P1O  H11  H  HCH3  0   0.292    2.8690  -2.0059  -0.0850
 P1O  H12  H  HCH3  0   0.296    4.3716  -1.4527  -0.8396
 P1O  H13  H  HCH3  0   0.294    2.8196  -0.7357  -1.3302
 P1O  H14  H  HCH2  0   0.266   -0.2063  -2.8746   3.8481
 P1O  H15  H  HCH2  0   0.266   -1.7636  -3.0177   3.0321
 P1O  H16  H  HCH1  0   0.288   -1.8200  -1.1400   4.4751
 P1O  H17  H  HCH2  0   0.253    0.5489  -0.6744   4.7192
 P1O  H18  H  HCH2  0   0.264   -0.4059   0.7797   4.4172
 P1O  H19  H  HCH2  0   0.282    1.8886   1.9480   1.1843
 P1O  H20  H  HCH2  0   0.259    2.3968   0.2950   0.9880
 P1O  H21  H  HCH2  0   0.227    4.5511   0.8105   2.1818
 P1O  H22  H  HCH2  0   0.230    4.0161   2.4583   2.4394
 P1O  H23  H  HCH2  0   0.216    3.8960   2.8196  -0.0243
 P1O  H24  H  HCH2  0   0.205    4.4207   1.1746  -0.3023
 P1O  H25  H  HCH2  0   0.210    6.5738   1.6490   0.8721
 P1O  H26  H  HCH2  0   0.211    6.0525   3.2941   1.1683
 P1O  H27  H  HCH2  0   0.208    5.9002   3.6933  -1.2961
 P1O  H28  H  HCH2  0   0.207    6.4204   2.0492  -1.5964
 P1O  H29  H  HCH2  0   0.206    8.5881   2.5173  -0.4395
 P1O  H30  H  HCH2  0   0.207    8.0675   4.1581  -0.1222
 P1O  H31  H  HCH2  0   0.206    7.8980   4.5844  -2.5813
 P1O  H32  H  HCH2  0   0.206    8.4157   2.9438  -2.9031
 P1O  H33  H  HCH2  0   0.210   10.5886   3.3984  -1.7550
 P1O  H34  H  HCH2  0   0.210   10.0735   5.0356  -1.4198
 P1O  H35  H  HCH3  0   0.225   11.5399   4.9792  -3.4404
 P1O  H36  H  HCH3  0   0.215   10.4347   3.8563  -4.2280
 P1O  H37  H  HCH3  0   0.216    9.9175   5.5031  -3.8834
 P1O  H38  H  HCH2  0   0.275   -3.5472   1.3319   1.4825
 P1O  H39  H  HCH2  0   0.276   -3.2850   0.0175   0.3713
 P1O  H40  H  HCH2  0   0.226   -5.5628  -0.9070   0.9106
 P1O  H41  H  HCH2  0   0.226   -5.8290   0.4123   2.0326
 P1O  H42  H  HCH2  0   0.212   -5.5599   2.0543   0.1623
 P1O  H43  H  HCH2  0   0.212   -5.3014   0.7359  -0.9594
 P1O  H44  H  HCH2  0   0.209   -7.5886  -0.1458  -0.4538
 P1O  H45  H  HCH2  0   0.208   -7.8459   1.1692   0.6733
 P1O  H46  H  HCH2  0   0.207   -7.5552   2.8188  -1.1885
 P1O  H47  H  HCH2  0   0.207   -7.3031   1.5038  -2.3154
 P1O  H48  H  HCH2  0   0.206   -9.6007   0.6392  -1.8224
 P1O  H49  H  HCH2  0   0.206   -9.8520   1.9532  -0.6934
 P1O  H50  H  HCH2  0   0.205   -9.5442   3.6048  -2.5537
 P1O  H51  H  HCH2  0   0.205   -9.3004   2.2884  -3.6808
 P1O  H52  H  HCH2  0   0.210  -11.6031   1.4392  -3.1834
 P1O  H53  H  HCH2  0   0.209  -11.8461   2.7593  -2.0627
 P1O  H54  H  HCH3  0   0.215  -11.5538   4.4088  -3.9515
 P1O  H55  H  HCH3  0   0.215  -11.3353   3.0690  -5.0719
 P1O  H56  H  HCH3  0   0.225  -12.8830   3.2955  -4.2629

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   single  1.597  0.020  1.597
 P1O  O1   H1P  single  0.850  0.020  0.980
 P1O  O2   P1   double  1.472  0.020  1.472
 P1O  P1   O3   single  1.602  0.020  1.602
 P1O  P1   O4   single  1.587  0.020  1.587
 P1O  O3   C1   single  1.427  0.020  1.427
 P1O  C1   C2   single  1.507  0.020  1.507
 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  1.489  0.020  1.489
 P1O  N1   C4   single  1.493  0.020  1.493
 P1O  N1   C5   single  1.491  0.020  1.491
 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  1.430  0.020  1.430
 P1O  C6   C7   single  1.517  0.020  1.517
 P1O  C6   H14  single  0.970  0.020  1.090
 P1O  C6   H15  single  0.970  0.020  1.090
 P1O  C7   C8   single  1.512  0.020  1.512
 P1O  C7   O7   single  1.426  0.020  1.426
 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  1.328  0.020  1.328
 P1O  C9   O6   double  1.206  0.020  1.206
 P1O  C9   C10  single  1.504  0.020  1.504
 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  1.524  0.020  1.524
 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  1.524  0.020  1.524
 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  1.524  0.020  1.524
 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  1.523  0.020  1.523
 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  1.334  0.020  1.334
 P1O  C19  O8   double  1.204  0.020  1.204
 P1O  C19  C20  single  1.503  0.020  1.503
 P1O  C20  C21  single  1.520  0.020  1.520
 P1O  C20  H38  single  0.970  0.020  1.090
 P1O  C20  H39  single  0.970  0.020  1.090
 P1O  C21  C22  single  1.524  0.020  1.524
 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  1.524  0.020  1.524
 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  1.524  0.020  1.524
 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  1.523  0.020  1.523
 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  H1P  O1   P1   117.04  3.000
 P1O  O4   P1   O3    96.84  3.000
 P1O  O4   P1   O2   118.24  3.000
 P1O  O3   P1   O2   116.34  3.000
 P1O  O4   P1   O1   107.61  3.000
 P1O  O3   P1   O1   106.75  3.000
 P1O  O2   P1   O1   109.85  3.000
 P1O  C1   O3   P1   119.19  3.000
 P1O  H2   C1   H1   107.26  3.000
 P1O  H2   C1   C2   105.93  3.000
 P1O  H1   C1   C2   111.45  3.000
 P1O  H2   C1   O3   110.32  3.000
 P1O  H1   C1   O3   111.22  3.000
 P1O  C2   C1   O3   110.48  3.000
 P1O  H4   C2   H3   107.94  3.000
 P1O  H4   C2   N1   107.08  3.000
 P1O  H3   C2   N1   106.40  3.000
 P1O  H4   C2   C1   110.95  3.000
 P1O  H3   C2   C1   106.75  3.000
 P1O  N1   C2   C1   117.31  3.000
 P1O  C5   N1   C4   107.93  3.000
 P1O  C5   N1   C3   109.46  3.000
 P1O  C4   N1   C3   109.07  3.000
 P1O  C5   N1   C2   111.84  3.000
 P1O  C4   N1   C2   107.10  3.000
 P1O  C3   N1   C2   111.33  3.000
 P1O  H7   C3   H6   109.01  3.000
 P1O  H7   C3   H5   110.12  3.000
 P1O  H6   C3   H5   109.68  3.000
 P1O  H7   C3   N1   109.92  3.000
 P1O  H6   C3   N1   108.71  3.000
 P1O  H5   C3   N1   109.38  3.000
 P1O  H10  C4   H9   110.03  3.000
 P1O  H10  C4   H8   109.74  3.000
 P1O  H9   C4   H8   109.76  3.000
 P1O  H10  C4   N1   108.91  3.000
 P1O  H9   C4   N1   109.40  3.000
 P1O  H8   C4   N1   108.97  3.000
 P1O  H13  C5   H12  109.84  3.000
 P1O  H13  C5   H11  110.17  3.000
 P1O  H12  C5   H11  109.33  3.000
 P1O  H13  C5   N1   108.86  3.000
 P1O  H12  C5   N1   108.42  3.000
 P1O  H11  C5   N1   110.20  3.000
 P1O  C6   O4   P1   120.08  3.000
 P1O  H15  C6   H14  107.71  3.000
 P1O  H15  C6   C7   109.64  3.000
 P1O  H14  C6   C7   108.73  3.000
 P1O  H15  C6   O4   110.60  3.000
 P1O  H14  C6   O4   110.30  3.000
 P1O  C7   C6   O4   109.81  3.000
 P1O  H16  C7   O7   110.88  3.000
 P1O  H16  C7   C8   106.17  3.000
 P1O  O7   C7   C8   107.12  3.000
 P1O  H16  C7   C6   106.14  3.000
 P1O  O7   C7   C6   111.24  3.000
 P1O  C8   C7   C6   115.19  3.000
 P1O  H18  C8   H17  107.75  3.000
 P1O  H18  C8   O5   110.19  3.000
 P1O  H17  C8   O5   111.28  3.000
 P1O  H18  C8   C7   109.57  3.000
 P1O  H17  C8   C7   108.86  3.000
 P1O  O5   C8   C7   109.16  3.000
 P1O  C9   O5   C8   117.92  3.000
 P1O  C10  C9   O6   125.38  3.000
 P1O  C10  C9   O5   111.29  3.000
 P1O  O6   C9   O5   123.31  3.000
 P1O  H20  C10  H19  105.30  3.000
 P1O  H20  C10  C11  111.17  3.000
 P1O  H19  C10  C11  109.99  3.000
 P1O  H20  C10  C9   108.98  3.000
 P1O  H19  C10  C9   106.91  3.000
 P1O  C11  C10  C9   114.04  3.000
 P1O  H22  C11  H21  106.50  3.000
 P1O  H22  C11  C12  109.22  3.000
 P1O  H21  C11  C12  109.59  3.000
 P1O  H22  C11  C10  109.77  3.000
 P1O  H21  C11  C10  109.90  3.000
 P1O  C12  C11  C10  111.72  3.000
 P1O  H24  C12  H23  105.90  3.000
 P1O  H24  C12  C13  109.13  3.000
 P1O  H23  C12  C13  109.49  3.000
 P1O  H24  C12  C11  109.69  3.000
 P1O  H23  C12  C11  109.26  3.000
 P1O  C13  C12  C11  113.12  3.000
 P1O  H26  C13  H25  106.10  3.000
 P1O  H26  C13  C14  109.32  3.000
 P1O  H25  C13  C14  109.44  3.000
 P1O  H26  C13  C12  109.34  3.000
 P1O  H25  C13  C12  109.46  3.000
 P1O  C14  C13  C12  112.95  3.000
 P1O  H28  C14  H27  106.02  3.000
 P1O  H28  C14  C15  109.34  3.000
 P1O  H27  C14  C15  109.37  3.000
 P1O  H28  C14  C13  109.28  3.000
 P1O  H27  C14  C13  109.21  3.000
 P1O  C15  C14  C13  113.35  3.000
 P1O  H30  C15  H29  106.02  3.000
 P1O  H30  C15  C16  109.26  3.000
 P1O  H29  C15  C16  109.38  3.000
 P1O  H30  C15  C14  109.35  3.000
 P1O  H29  C15  C14  109.42  3.000
 P1O  C16  C15  C14  113.16  3.000
 P1O  H32  C16  H31  105.98  3.000
 P1O  H32  C16  C17  109.25  3.000
 P1O  H31  C16  C17  109.33  3.000
 P1O  H32  C16  C15  109.32  3.000
 P1O  H31  C16  C15  109.28  3.000
 P1O  C17  C16  C15  113.41  3.000
 P1O  H34  C17  H33  106.03  3.000
 P1O  H34  C17  C18  109.50  3.000
 P1O  H33  C17  C18  109.70  3.000
 P1O  H34  C17  C16  109.31  3.000
 P1O  H33  C17  C16  109.28  3.000
 P1O  C18  C17  C16  112.79  3.000
 P1O  H37  C18  H36  107.48  3.000
 P1O  H37  C18  H35  107.66  3.000
 P1O  H36  C18  H35  107.66  3.000
 P1O  H37  C18  C17  111.00  3.000
 P1O  H36  C18  C17  111.16  3.000
 P1O  H35  C18  C17  111.70  3.000
 P1O  C19  O7   C7   119.47  3.000
 P1O  C20  C19  O8   125.70  3.000
 P1O  C20  C19  O7   110.91  3.000
 P1O  O8   C19  O7   123.39  3.000
 P1O  H39  C20  H38  105.33  3.000
 P1O  H39  C20  C21  110.37  3.000
 P1O  H38  C20  C21  110.66  3.000
 P1O  H39  C20  C19  107.74  3.000
 P1O  H38  C20  C19  108.21  3.000
 P1O  C21  C20  C19  114.11  3.000
 P1O  H41  C21  H40  106.52  3.000
 P1O  H41  C21  C22  109.47  3.000
 P1O  H40  C21  C22  109.53  3.000
 P1O  H41  C21  C20  109.81  3.000
 P1O  H40  C21  C20  109.96  3.000
 P1O  C22  C21  C20  111.42  3.000
 P1O  H43  C22  H42  106.03  3.000
 P1O  H43  C22  C23  109.27  3.000
 P1O  H42  C22  C23  109.30  3.000
 P1O  H43  C22  C21  109.43  3.000
 P1O  H42  C22  C21  109.32  3.000
 P1O  C23  C22  C21  113.25  3.000
 P1O  H45  C23  H44  106.09  3.000
 P1O  H45  C23  C24  109.43  3.000
 P1O  H44  C23  C24  109.40  3.000
 P1O  H45  C23  C22  109.34  3.000
 P1O  H44  C23  C22  109.47  3.000
 P1O  C24  C23  C22  112.88  3.000
 P1O  H47  C24  H46  105.99  3.000
 P1O  H47  C24  C25  109.25  3.000
 P1O  H46  C24  C25  109.30  3.000
 P1O  H47  C24  C23  109.32  3.000
 P1O  H46  C24  C23  109.21  3.000
 P1O  C25  C24  C23  113.49  3.000
 P1O  H49  C25  H48  106.03  3.000
 P1O  H49  C25  C26  109.39  3.000
 P1O  H48  C25  C26  109.33  3.000
 P1O  H49  C25  C24  109.30  3.000
 P1O  H48  C25  C24  109.41  3.000
 P1O  C26  C25  C24  113.13  3.000
 P1O  H51  C26  H50  105.97  3.000
 P1O  H51  C26  C27  109.22  3.000
 P1O  H50  C26  C27  109.27  3.000
 P1O  H51  C26  C25  109.37  3.000
 P1O  H50  C26  C25  109.31  3.000
 P1O  C27  C26  C25  113.43  3.000
 P1O  H53  C27  H52  106.04  3.000
 P1O  H53  C27  C28  109.61  3.000
 P1O  H52  C27  C28  109.48  3.000
 P1O  H53  C27  C26  109.27  3.000
 P1O  H52  C27  C26  109.32  3.000
 P1O  C28  C27  C26  112.90  3.000
 P1O  H56  C28  H55  107.59  3.000
 P1O  H56  C28  H54  107.64  3.000
 P1O  H55  C28  H54  107.44  3.000
 P1O  H56  C28  C27  111.59  3.000
 P1O  H55  C28  C27  111.15  3.000
 P1O  H54  C28  C27  111.24  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   -175.28  30.0  3
 P1O  Var_02  C7   C6   O4   P1   -161.27  30.0  3
 P1O  Var_03  N1   C2   C1   O3     68.12  30.0  3
 P1O  Var_04  O4   P1   O3   C1   -173.52  30.0  1
 P1O  Var_05  C3   N1   C2   C1     48.34  30.0  3
 P1O  Var_06  O8   C19  O7   C7      0.45  30.0  3
 P1O  Var_07  O6   C9   O5   C8      3.43  30.0  3
 P1O  Var_08  C11  C10  C9   O5   -164.16  30.0  3
 P1O  Var_09  C12  C11  C10  C9   -176.06  30.0  3
 P1O  Var_10  C13  C12  C11  C10  -179.52  30.0  3
 P1O  Var_11  C14  C13  C12  C11  -179.11  30.0  3
 P1O  Var_12  C15  C14  C13  C12   179.97  30.0  3
 P1O  Var_13  C16  C15  C14  C13  -179.30  30.0  3
 P1O  Var_14  C17  C16  C15  C14  -179.89  30.0  3
 P1O  Var_15  C18  C17  C16  C15  -179.42  30.0  3
 P1O  Var_16  C21  C20  C19  O7   -175.88  30.0  3
 P1O  Var_17  C22  C21  C20  C19  -179.86  30.0  3
 P1O  Var_18  C23  C22  C21  C20  -179.66  30.0  3
 P1O  Var_19  C24  C23  C22  C21   179.72  30.0  3
 P1O  Var_20  C25  C24  C23  C22  -179.77  30.0  3
 P1O  Var_21  C26  C25  C24  C23   179.89  30.0  3
 P1O  Var_22  C27  C26  C25  C24  -179.70  30.0  3
 P1O  Var_23  C28  C27  C26  C25  -179.71  30.0  3
 P1O  Var_24  H5   C3   N1   C2     52.49  30.0  3
 P1O  Var_25  H8   C4   N1   C2    176.84  30.0  3
 P1O  Var_26  H11  C5   N1   C2     65.77  30.0  3
 P1O  Var_27  H17  C8   O5   C9    -56.42  30.0  1
 P1O  Var_28  H35  C18  C17  C16  -179.95  30.0  3
 P1O  Var_29  H54  C28  C27  C26   -58.88  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
 P1O  chir_03  P1  O2  O3  O4  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
 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

