# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 22:24:26 2020
#   Inital geometry file: a 270 line input string
#   Ligand name: [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
#
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
 6OU  6OU  '[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate'  ligand  124  49  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6OU
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
 6OU  C01  C  CH3    0  -0.662   15.6395   8.9175  -2.4185
 6OU  C02  C  CH2    0  -0.418   15.2332   7.8504  -1.4116
 6OU  C03  C  CH2    0  -0.406   13.8703   7.2404  -1.7152
 6OU  C04  C  CH2    0  -0.411   13.4518   6.1650  -0.7208
 6OU  C05  C  CH2    0  -0.411   12.0857   5.5644  -1.0279
 6OU  C06  C  CH2    0  -0.412   11.6612   4.4843  -0.0409
 6OU  C07  C  CH2    0  -0.411   10.2931   3.8927  -0.3559
 6OU  C08  C  CH2    0  -0.412    9.8568   2.8093   0.6223
 6OU  C09  C  CH2    0  -0.411    8.4872   2.2293   0.2931
 6OU  C10  C  CH2    0  -0.412    8.0323   1.1417   1.2583
 6OU  C11  C  CH2    0  -0.410    6.6618   0.5783   0.9054
 6OU  C12  C  CH2    0  -0.412    6.1789  -0.5176   1.8474
 6OU  C13  C  CH2    0  -0.427    4.8125  -1.0579   1.4490
 6OU  C14  C  CH2    0  -0.417    4.2870  -2.1638   2.3559
 6OU  C15  C  CH2    0  -0.605    3.0000  -2.7505   1.7961
 6OU  C16  C  C      0   0.628    2.2744  -3.6727   2.7323
 6OU  O17  O  O      0  -0.470    2.6781  -4.0451   3.8068
 6OU  O18  O  O2     0  -0.452    1.0866  -4.0006   2.2407
 6OU  C19  C  CH2    0  -0.185    0.2928  -4.9417   2.9451
 6OU  C20  C  CH1    0  -0.036   -0.7550  -5.5033   2.0088
 6OU  C21  C  CH2    0  -0.193   -0.2316  -6.4628   0.9538
 6OU  O22  O  O2     0  -0.610    0.7424  -5.8876   0.1114
 6OU  P23  P  P      0   1.356    2.2499  -6.5401   0.1529
 6OU  O24  O  O      0  -0.803    2.2155  -7.9266  -0.4211
 6OU  O25  O  OP    -1  -0.780    2.8873  -6.3309   1.4938
 6OU  O26  O  O2     0  -0.609    2.8576  -5.4903  -0.9472
 6OU  C27  C  CH2    0  -0.159    4.1518  -5.7931  -1.4389
 6OU  C28  C  CH2    0  -0.302    4.7648  -4.5930  -2.1236
 6OU  N29  N  NH2    0  -0.781    4.9631  -3.4803  -1.2114
 6OU  O30  O  O2     0  -0.468   -1.4308  -4.3864   1.4159
 6OU  C31  C  C      0   0.612   -2.7192  -4.5019   1.1016
 6OU  O32  O  O      0  -0.452   -3.3551  -5.5147   1.2542
 6OU  C33  C  CH2    0  -0.585   -3.2634  -3.2117   0.5518
 6OU  C34  C  CH2    0  -0.418   -4.7320  -3.2828   0.1669
 6OU  C35  C  CH2    0  -0.415   -5.2576  -1.9425  -0.3318
 6OU  C36  C  CH2    0  -0.413   -6.7319  -1.9942  -0.7113
 6OU  C37  C  CH2    0  -0.413   -7.2756  -0.6576  -1.2001
 6OU  C38  C  CH2    0  -0.413   -8.7561  -0.7129  -1.5546
 6OU  C39  C  CH2    0  -0.488   -9.3017   0.6239  -2.0598
 6OU  C40  C  C1     0  -0.213  -10.7450   0.5295  -2.4458
 6OU  C41  C  C1     0  -0.214  -11.7781   1.1620  -1.8906
 6OU  C42  C  CH2    0  -0.489  -11.7445   2.1623  -0.7775
 6OU  C43  C  CH2    0  -0.412  -12.2009   3.5478  -1.2376
 6OU  C44  C  CH2    0  -0.413  -12.1899   4.5823  -0.1195
 6OU  C45  C  CH2    0  -0.411  -12.6649   5.9570  -0.5727
 6OU  C46  C  CH2    0  -0.411  -12.6251   7.0057   0.5319
 6OU  C47  C  CH2    0  -0.406  -13.1105   8.3763   0.0773
 6OU  C48  C  CH2    0  -0.418  -13.0610   9.4318   1.1753
 6OU  C49  C  CH3    0  -0.663  -13.5521  10.7956   0.7097
 6OU  H1   H  HCH3   0   0.225   16.6132   9.3472  -2.1801
 6OU  H2   H  HCH3   0   0.215   15.6993   8.5032  -3.4269
 6OU  H3   H  HCH3   0   0.215   14.9152   9.7340  -2.4432
 6OU  H4   H  HCH2   0   0.210   15.9884   7.0585  -1.3930
 6OU  H5   H  HCH2   0   0.209   15.2203   8.2796  -0.4048
 6OU  H6   H  HCH2   0   0.205   13.1154   8.0347  -1.7311
 6OU  H7   H  HCH2   0   0.205   13.8817   6.8160  -2.7257
 6OU  H8   H  HCH2   0   0.206   14.2042   5.3686  -0.7089
 6OU  H9   H  HCH2   0   0.205   13.4431   6.5874   0.2904
 6OU  H10  H  HCH2   0   0.206   11.3341   6.3618  -1.0377
 6OU  H11  H  HCH2   0   0.206   12.0943   5.1464  -2.0410
 6OU  H12  H  HCH2   0   0.206   12.4100   3.6845  -0.0326
 6OU  H13  H  HCH2   0   0.206   11.6522   4.9003   0.9729
 6OU  H14  H  HCH2   0   0.206    9.5461   4.6943  -0.3645
 6OU  H15  H  HCH2   0   0.206   10.3034   3.4805  -1.3714
 6OU  H16  H  HCH2   0   0.206   10.6006   2.0048   0.6304
 6OU  H17  H  HCH2   0   0.206    9.8438   3.2192   1.6385
 6OU  H18  H  HCH2   0   0.206    7.7462   3.0365   0.2839
 6OU  H19  H  HCH2   0   0.205    8.5029   1.8245  -0.7253
 6OU  H20  H  HCH2   0   0.206    8.7690   0.3307   1.2673
 6OU  H21  H  HCH2   0   0.206    8.0109   1.5432   2.2776
 6OU  H22  H  HCH2   0   0.206    5.9288   1.3927   0.8946
 6OU  H23  H  HCH2   0   0.204    6.6877   0.1851  -0.1175
 6OU  H24  H  HCH2   0   0.206    6.9068  -1.3364   1.8569
 6OU  H25  H  HCH2   0   0.206    6.1412  -0.1316   2.8723
 6OU  H26  H  HCH2   0   0.209    4.0887  -0.2354   1.4364
 6OU  H27  H  HCH2   0   0.220    4.8568  -1.4324   0.4220
 6OU  H28  H  HCH2   0   0.216    5.0400  -2.9510   2.4563
 6OU  H29  H  HCH2   0   0.218    4.1220  -1.7643   3.3603
 6OU  H30  H  HCH2   0   0.252    2.3127  -1.9459   1.5144
 6OU  H31  H  HCH2   0   0.295    3.2100  -3.2977   0.8707
 6OU  H32  H  HCH2   0   0.243    0.8948  -5.7650   3.3316
 6OU  H33  H  HCH2   0   0.247   -0.1934  -4.4517   3.7933
 6OU  H34  H  HCH1   0   0.263   -1.4528  -6.0756   2.6281
 6OU  H35  H  HCH2   0   0.224    0.1379  -7.3456   1.4878
 6OU  H36  H  HCH2   0   0.242   -1.0684  -6.8080   0.3400
 6OU  H38  H  HCH2   0   0.200    4.8162  -6.1152  -0.6260
 6OU  H39  H  HCH2   0   0.214    4.1052  -6.6174  -2.1577
 6OU  H40  H  HCH2   0   0.198    5.6924  -4.9513  -2.5925
 6OU  H41  H  HCH2   0   0.221    4.1165  -4.2677  -2.9423
 6OU  H42  H  HNH2   0   0.338    5.5493  -3.7730  -0.4393
 6OU  H43  H  HNH2   0   0.348    5.4747  -2.7451  -1.6819
 6OU  H45  H  HCH2   0   0.273   -3.1010  -2.4326   1.3040
 6OU  H46  H  HCH2   0   0.274   -2.6529  -2.9180  -0.3081
 6OU  H47  H  HCH2   0   0.225   -4.8751  -4.0403  -0.6082
 6OU  H48  H  HCH2   0   0.224   -5.3248  -3.6046   1.0271
 6OU  H49  H  HCH2   0   0.212   -5.1090  -1.1828   0.4434
 6OU  H50  H  HCH2   0   0.213   -4.6693  -1.6148  -1.1958
 6OU  H51  H  HCH2   0   0.209   -6.8803  -2.7511  -1.4893
 6OU  H52  H  HCH2   0   0.209   -7.3164  -2.3288   0.1529
 6OU  H53  H  HCH2   0   0.209   -7.1159   0.1032  -0.4282
 6OU  H54  H  HCH2   0   0.210   -6.7029  -0.3290  -2.0743
 6OU  H55  H  HCH2   0   0.213   -8.9199  -1.4814  -2.3178
 6OU  H56  H  HCH2   0   0.215   -9.3310  -1.0268  -0.6774
 6OU  H57  H  HCH2   0   0.229   -9.1456   1.3924  -1.2993
 6OU  H58  H  HCH2   0   0.227   -8.7164   0.9326  -2.9333
 6OU  H59  H  H      0   0.226  -10.9560  -0.1577  -3.2619
 6OU  H60  H  H      0   0.226  -12.7666   0.9601  -2.2959
 6OU  H61  H  HCH2   0   0.227  -12.4063   1.8255   0.0284
 6OU  H62  H  HCH2   0   0.228  -10.7453   2.2338  -0.3415
 6OU  H63  H  HCH2   0   0.215  -11.5541   3.8856  -2.0539
 6OU  H64  H  HCH2   0   0.212  -13.2092   3.4758  -1.6594
 6OU  H65  H  HCH2   0   0.209  -12.8195   4.2342   0.7070
 6OU  H66  H  HCH2   0   0.208  -11.1757   4.6634   0.2872
 6OU  H67  H  HCH2   0   0.207  -12.0492   6.2941  -1.4142
 6OU  H68  H  HCH2   0   0.207  -13.6865   5.8769  -0.9603
 6OU  H69  H  HCH2   0   0.206  -13.2340   6.6673   1.3779
 6OU  H70  H  HCH2   0   0.206  -11.6013   7.0912   0.9127
 6OU  H71  H  HCH2   0   0.205  -12.5071   8.7111  -0.7742
 6OU  H72  H  HCH2   0   0.205  -14.1370   8.2919  -0.2966
 6OU  H73  H  HCH2   0   0.210  -13.6612   9.0963   2.0271
 6OU  H74  H  HCH2   0   0.209  -12.0350   9.5196   1.5460
 6OU  H75  H  HCH3   0   0.226  -13.4997  11.5359   1.5086
 6OU  H76  H  HCH3   0   0.215  -12.9519  11.1661  -0.1235
 6OU  H77  H  HCH3   0   0.215  -14.5887  10.7478   0.3708

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
 6OU  C48  C47  single  1.524  0.020  1.524
 6OU  C48  C49  single  1.522  0.020  1.522
 6OU  C47  C46  single  1.523  0.020  1.523
 6OU  C41  C40  double  1.333  0.020  1.333
 6OU  C41  C42  single  1.497  0.020  1.497
 6OU  C40  C39  single  1.497  0.020  1.497
 6OU  C27  C28  single  1.512  0.020  1.512
 6OU  C27  O26  single  1.417  0.020  1.417
 6OU  C28  N29  single  1.452  0.020  1.452
 6OU  C01  C02  single  1.522  0.020  1.522
 6OU  C42  C43  single  1.530  0.020  1.530
 6OU  C02  C03  single  1.524  0.020  1.524
 6OU  C45  C46  single  1.524  0.020  1.524
 6OU  C45  C44  single  1.523  0.020  1.523
 6OU  C39  C38  single  1.530  0.020  1.530
 6OU  C33  C34  single  1.520  0.020  1.520
 6OU  C33  C31  single  1.504  0.020  1.504
 6OU  C44  C43  single  1.523  0.020  1.523
 6OU  O26  P23  single  1.638  0.020  1.638
 6OU  O24  P23  deloc   1.501  0.020  1.501
 6OU  C35  C34  single  1.524  0.020  1.524
 6OU  C35  C36  single  1.523  0.020  1.523
 6OU  C38  C37  single  1.523  0.020  1.523
 6OU  C36  C37  single  1.523  0.020  1.523
 6OU  C31  O30  single  1.331  0.020  1.331
 6OU  C31  O32  double  1.206  0.020  1.206
 6OU  O22  P23  single  1.643  0.020  1.643
 6OU  O22  C21  single  1.410  0.020  1.410
 6OU  O30  C20  single  1.434  0.020  1.434
 6OU  P23  O25  deloc   1.499  0.020  1.499
 6OU  C03  C04  single  1.523  0.020  1.523
 6OU  C04  C05  single  1.524  0.020  1.524
 6OU  C19  C20  single  1.513  0.020  1.513
 6OU  C19  O18  single  1.418  0.020  1.418
 6OU  C21  C20  single  1.519  0.020  1.519
 6OU  C15  C14  single  1.521  0.020  1.521
 6OU  C15  C16  single  1.501  0.020  1.501
 6OU  O18  C16  single  1.327  0.020  1.327
 6OU  C14  C13  single  1.524  0.020  1.524
 6OU  C05  C06  single  1.523  0.020  1.523
 6OU  C16  O17  double  1.207  0.020  1.207
 6OU  C06  C07  single  1.523  0.020  1.523
 6OU  C11  C10  single  1.523  0.020  1.523
 6OU  C11  C12  single  1.524  0.020  1.524
 6OU  C13  C12  single  1.522  0.020  1.522
 6OU  C10  C09  single  1.524  0.020  1.524
 6OU  C07  C08  single  1.524  0.020  1.524
 6OU  C09  C08  single  1.523  0.020  1.523
 6OU  C01  H1   single  0.970  0.020  1.090
 6OU  C01  H2   single  0.970  0.020  1.090
 6OU  C01  H3   single  0.970  0.020  1.090
 6OU  C02  H4   single  0.970  0.020  1.090
 6OU  C02  H5   single  0.970  0.020  1.090
 6OU  C03  H6   single  0.970  0.020  1.090
 6OU  C03  H7   single  0.970  0.020  1.090
 6OU  C04  H8   single  0.970  0.020  1.090
 6OU  C04  H9   single  0.970  0.020  1.090
 6OU  C05  H10  single  0.970  0.020  1.090
 6OU  C05  H11  single  0.970  0.020  1.090
 6OU  C06  H12  single  0.970  0.020  1.090
 6OU  C06  H13  single  0.970  0.020  1.090
 6OU  C07  H14  single  0.970  0.020  1.090
 6OU  C07  H15  single  0.970  0.020  1.090
 6OU  C08  H16  single  0.970  0.020  1.090
 6OU  C08  H17  single  0.970  0.020  1.090
 6OU  C09  H18  single  0.970  0.020  1.090
 6OU  C09  H19  single  0.970  0.020  1.090
 6OU  C10  H20  single  0.970  0.020  1.090
 6OU  C10  H21  single  0.970  0.020  1.090
 6OU  C11  H22  single  0.970  0.020  1.090
 6OU  C11  H23  single  0.970  0.020  1.090
 6OU  C12  H24  single  0.970  0.020  1.090
 6OU  C12  H25  single  0.970  0.020  1.090
 6OU  C13  H26  single  0.970  0.020  1.090
 6OU  C13  H27  single  0.970  0.020  1.090
 6OU  C14  H28  single  0.970  0.020  1.090
 6OU  C14  H29  single  0.970  0.020  1.090
 6OU  C15  H30  single  0.970  0.020  1.090
 6OU  C15  H31  single  0.970  0.020  1.090
 6OU  C19  H32  single  0.970  0.020  1.090
 6OU  C19  H33  single  0.970  0.020  1.090
 6OU  C20  H34  single  0.970  0.020  1.090
 6OU  C21  H35  single  0.970  0.020  1.090
 6OU  C21  H36  single  0.970  0.020  1.090
 6OU  C27  H38  single  0.970  0.020  1.090
 6OU  C27  H39  single  0.970  0.020  1.090
 6OU  C28  H40  single  0.970  0.020  1.090
 6OU  C28  H41  single  0.970  0.020  1.090
 6OU  N29  H42  single  0.890  0.020  1.040
 6OU  N29  H43  single  0.890  0.020  1.040
 6OU  C33  H45  single  0.970  0.020  1.090
 6OU  C33  H46  single  0.970  0.020  1.090
 6OU  C34  H47  single  0.970  0.020  1.090
 6OU  C34  H48  single  0.970  0.020  1.090
 6OU  C35  H49  single  0.970  0.020  1.090
 6OU  C35  H50  single  0.970  0.020  1.090
 6OU  C36  H51  single  0.970  0.020  1.090
 6OU  C36  H52  single  0.970  0.020  1.090
 6OU  C37  H53  single  0.970  0.020  1.090
 6OU  C37  H54  single  0.970  0.020  1.090
 6OU  C38  H55  single  0.970  0.020  1.090
 6OU  C38  H56  single  0.970  0.020  1.090
 6OU  C39  H57  single  0.970  0.020  1.090
 6OU  C39  H58  single  0.970  0.020  1.090
 6OU  C40  H59  single  0.930  0.020  1.080
 6OU  C41  H60  single  0.930  0.020  1.080
 6OU  C42  H61  single  0.970  0.020  1.090
 6OU  C42  H62  single  0.970  0.020  1.090
 6OU  C43  H63  single  0.970  0.020  1.090
 6OU  C43  H64  single  0.970  0.020  1.090
 6OU  C44  H65  single  0.970  0.020  1.090
 6OU  C44  H66  single  0.970  0.020  1.090
 6OU  C45  H67  single  0.970  0.020  1.090
 6OU  C45  H68  single  0.970  0.020  1.090
 6OU  C46  H69  single  0.970  0.020  1.090
 6OU  C46  H70  single  0.970  0.020  1.090
 6OU  C47  H71  single  0.970  0.020  1.090
 6OU  C47  H72  single  0.970  0.020  1.090
 6OU  C48  H73  single  0.970  0.020  1.090
 6OU  C48  H74  single  0.970  0.020  1.090
 6OU  C49  H75  single  0.970  0.020  1.090
 6OU  C49  H76  single  0.970  0.020  1.090
 6OU  C49  H77  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
 6OU  H3   C01  H2   107.41  3.000
 6OU  H3   C01  H1   107.61  3.000
 6OU  H2   C01  H1   107.61  3.000
 6OU  H3   C01  C02  111.23  3.000
 6OU  H2   C01  C02  111.07  3.000
 6OU  H1   C01  C02  111.71  3.000
 6OU  H5   C02  H4   106.03  3.000
 6OU  H5   C02  C03  109.25  3.000
 6OU  H4   C02  C03  109.32  3.000
 6OU  H5   C02  C01  109.68  3.000
 6OU  H4   C02  C01  109.53  3.000
 6OU  C03  C02  C01  112.80  3.000
 6OU  H7   C03  H6   105.93  3.000
 6OU  H7   C03  C04  109.35  3.000
 6OU  H6   C03  C04  109.38  3.000
 6OU  H7   C03  C02  109.24  3.000
 6OU  H6   C03  C02  109.20  3.000
 6OU  C04  C03  C02  113.47  3.000
 6OU  H9   C04  H8   105.99  3.000
 6OU  H9   C04  C05  109.32  3.000
 6OU  H8   C04  C05  109.35  3.000
 6OU  H9   C04  C03  109.42  3.000
 6OU  H8   C04  C03  109.36  3.000
 6OU  C05  C04  C03  113.15  3.000
 6OU  H11  C05  H10  105.94  3.000
 6OU  H11  C05  C06  109.31  3.000
 6OU  H10  C05  C06  109.30  3.000
 6OU  H11  C05  C04  109.25  3.000
 6OU  H10  C05  C04  109.26  3.000
 6OU  C06  C05  C04  113.50  3.000
 6OU  H13  C06  H12  106.00  3.000
 6OU  H13  C06  C07  109.35  3.000
 6OU  H12  C06  C07  109.38  3.000
 6OU  H13  C06  C05  109.42  3.000
 6OU  H12  C06  C05  109.39  3.000
 6OU  C07  C06  C05  113.05  3.000
 6OU  H15  C07  H14  105.92  3.000
 6OU  H15  C07  C08  109.28  3.000
 6OU  H14  C07  C08  109.27  3.000
 6OU  H15  C07  C06  109.22  3.000
 6OU  H14  C07  C06  109.25  3.000
 6OU  C08  C07  C06  113.61  3.000
 6OU  H17  C08  H16  106.02  3.000
 6OU  H17  C08  C09  109.40  3.000
 6OU  H16  C08  C09  109.41  3.000
 6OU  H17  C08  C07  109.44  3.000
 6OU  H16  C08  C07  109.42  3.000
 6OU  C09  C08  C07  112.92  3.000
 6OU  H19  C09  H18  105.90  3.000
 6OU  H19  C09  C10  109.22  3.000
 6OU  H18  C09  C10  109.22  3.000
 6OU  H19  C09  C08  109.18  3.000
 6OU  H18  C09  C08  109.23  3.000
 6OU  C10  C09  C08  113.78  3.000
 6OU  H21  C10  H20  106.06  3.000
 6OU  H21  C10  C11  109.48  3.000
 6OU  H20  C10  C11  109.46  3.000
 6OU  H21  C10  C09  109.49  3.000
 6OU  H20  C10  C09  109.44  3.000
 6OU  C11  C10  C09  112.70  3.000
 6OU  H23  C11  H22  105.86  3.000
 6OU  H23  C11  C12  109.06  3.000
 6OU  H22  C11  C12  109.19  3.000
 6OU  H23  C11  C10  109.12  3.000
 6OU  H22  C11  C10  109.22  3.000
 6OU  C12  C11  C10  114.08  3.000
 6OU  H25  C12  H24  106.14  3.000
 6OU  H25  C12  C13  109.81  3.000
 6OU  H24  C12  C13  109.47  3.000
 6OU  H25  C12  C11  109.62  3.000
 6OU  H24  C12  C11  109.41  3.000
 6OU  C13  C12  C11  112.20  3.000
 6OU  H27  C13  H26  105.83  3.000
 6OU  H27  C13  C14  108.92  3.000
 6OU  H26  C13  C14  108.90  3.000
 6OU  H27  C13  C12  109.32  3.000
 6OU  H26  C13  C12  109.24  3.000
 6OU  C14  C13  C12  114.29  3.000
 6OU  H29  C14  H28  106.40  3.000
 6OU  H29  C14  C15  110.57  3.000
 6OU  H28  C14  C15  109.79  3.000
 6OU  H29  C14  C13  109.48  3.000
 6OU  H28  C14  C13  109.85  3.000
 6OU  C15  C14  C13  110.65  3.000
 6OU  H31  C15  H30  105.67  3.000
 6OU  H31  C15  C16  108.22  3.000
 6OU  H30  C15  C16  107.96  3.000
 6OU  H31  C15  C14  109.96  3.000
 6OU  H30  C15  C14  110.01  3.000
 6OU  C16  C15  C14  114.60  3.000
 6OU  O18  C16  O17  123.59  3.000
 6OU  O17  C16  C15  125.67  3.000
 6OU  O18  C16  C15  110.70  3.000
 6OU  C19  O18  C16  118.75  3.000
 6OU  H33  C19  H32  107.98  3.000
 6OU  H33  C19  C20  109.78  3.000
 6OU  H32  C19  C20  108.74  3.000
 6OU  H33  C19  O18  109.68  3.000
 6OU  H32  C19  O18  111.59  3.000
 6OU  C20  C19  O18  109.05  3.000
 6OU  H34  C20  O30  109.93  3.000
 6OU  H34  C20  C21  106.40  3.000
 6OU  O30  C20  C21  111.55  3.000
 6OU  H34  C20  C19  106.58  3.000
 6OU  C21  C20  C19  115.18  3.000
 6OU  O30  C20  C19  107.05  3.000
 6OU  H36  C21  H35  106.09  3.000
 6OU  H36  C21  O22  108.78  3.000
 6OU  H35  C21  O22  112.75  3.000
 6OU  H36  C21  C20  108.99  3.000
 6OU  H35  C21  C20  106.65  3.000
 6OU  O22  C21  C20  113.28  3.000
 6OU  P23  O22  C21  117.17  3.000
 6OU  O26  P23  O25  110.71  3.000
 6OU  O25  P23  O24  118.72  3.000
 6OU  O26  P23  O24  110.10  3.000
 6OU  O25  P23  O22  110.93  3.000
 6OU  O24  P23  O22  109.64  3.000
 6OU  O26  P23  O22   93.95  3.000
 6OU  C27  O26  P23  115.78  3.000
 6OU  H39  C27  H38  106.92  3.000
 6OU  H39  C27  C28  108.52  3.000
 6OU  H38  C27  C28  108.83  3.000
 6OU  H39  C27  O26  110.48  3.000
 6OU  H38  C27  O26  111.00  3.000
 6OU  C28  C27  O26  110.96  3.000
 6OU  H41  C28  H40  106.13  3.000
 6OU  H41  C28  N29  108.86  3.000
 6OU  H40  C28  N29  113.72  3.000
 6OU  H41  C28  C27  109.56  3.000
 6OU  H40  C28  C27  106.05  3.000
 6OU  N29  C28  C27  112.28  3.000
 6OU  H43  N29  H42  105.78  3.000
 6OU  H43  N29  C28  109.49  3.000
 6OU  H42  N29  C28  109.66  3.000
 6OU  C31  O30  C20  119.10  3.000
 6OU  C33  C31  O32  125.17  3.000
 6OU  O32  C31  O30  123.61  3.000
 6OU  C33  C31  O30  111.22  3.000
 6OU  H46  C33  H45  105.43  3.000
 6OU  H46  C33  C34  110.65  3.000
 6OU  H45  C33  C34  110.52  3.000
 6OU  H46  C33  C31  108.38  3.000
 6OU  H45  C33  C31  107.79  3.000
 6OU  C34  C33  C31  113.70  3.000
 6OU  H48  C34  H47  106.43  3.000
 6OU  H48  C34  C35  109.24  3.000
 6OU  H47  C34  C35  109.41  3.000
 6OU  H48  C34  C33  109.79  3.000
 6OU  H47  C34  C33  109.78  3.000
 6OU  C35  C34  C33  112.03  3.000
 6OU  H50  C35  H49  106.13  3.000
 6OU  H50  C35  C36  109.48  3.000
 6OU  H49  C35  C36  109.34  3.000
 6OU  H50  C35  C34  109.64  3.000
 6OU  H49  C35  C34  109.37  3.000
 6OU  C36  C35  C34  112.68  3.000
 6OU  H52  C36  H51  106.08  3.000
 6OU  H52  C36  C37  109.30  3.000
 6OU  H51  C36  C37  109.27  3.000
 6OU  H52  C36  C35  109.27  3.000
 6OU  H51  C36  C35  109.36  3.000
 6OU  C37  C36  C35  113.30  3.000
 6OU  H54  C37  H53  106.13  3.000
 6OU  H54  C37  C38  109.46  3.000
 6OU  H53  C37  C38  109.32  3.000
 6OU  H54  C37  C36  109.43  3.000
 6OU  H53  C37  C36  109.34  3.000
 6OU  C38  C37  C36  112.93  3.000
 6OU  H56  C38  H55  106.18  3.000
 6OU  H56  C38  C39  109.14  3.000
 6OU  H55  C38  C39  109.25  3.000
 6OU  H56  C38  C37  109.52  3.000
 6OU  H55  C38  C37  109.45  3.000
 6OU  C39  C38  C37  113.06  3.000
 6OU  H58  C39  H57  106.29  3.000
 6OU  H58  C39  C40  109.10  3.000
 6OU  H57  C39  C40  111.20  3.000
 6OU  H58  C39  C38  108.60  3.000
 6OU  H57  C39  C38  109.50  3.000
 6OU  C40  C39  C38  111.96  3.000
 6OU  H59  C40  C41  117.53  3.000
 6OU  H59  C40  C39  114.86  3.000
 6OU  C41  C40  C39  127.60  3.000
 6OU  H60  C41  C42  114.94  3.000
 6OU  H60  C41  C40  117.48  3.000
 6OU  C42  C41  C40  127.56  3.000
 6OU  H62  C42  H61  106.20  3.000
 6OU  H62  C42  C43  109.49  3.000
 6OU  H61  C42  C43  108.63  3.000
 6OU  H62  C42  C41  111.16  3.000
 6OU  H61  C42  C41  109.15  3.000
 6OU  C43  C42  C41  112.02  3.000
 6OU  H64  C43  H63  106.08  3.000
 6OU  H64  C43  C44  109.51  3.000
 6OU  H63  C43  C44  109.48  3.000
 6OU  H64  C43  C42  109.32  3.000
 6OU  H63  C43  C42  109.11  3.000
 6OU  C44  C43  C42  113.09  3.000
 6OU  H66  C44  H65  105.99  3.000
 6OU  H66  C44  C45  109.41  3.000
 6OU  H65  C44  C45  109.38  3.000
 6OU  H66  C44  C43  109.23  3.000
 6OU  H65  C44  C43  109.49  3.000
 6OU  C45  C44  C43  113.09  3.000
 6OU  H68  C45  H67  105.94  3.000
 6OU  H68  C45  C46  109.34  3.000
 6OU  H67  C45  C46  109.29  3.000
 6OU  H68  C45  C44  109.27  3.000
 6OU  H67  C45  C44  109.32  3.000
 6OU  C46  C45  C44  113.41  3.000
 6OU  H70  C46  H69  105.96  3.000
 6OU  H70  C46  C47  109.34  3.000
 6OU  H69  C46  C47  109.34  3.000
 6OU  H70  C46  C45  109.27  3.000
 6OU  H69  C46  C45  109.43  3.000
 6OU  C47  C46  C45  113.24  3.000
 6OU  H72  C47  H71  105.91  3.000
 6OU  H72  C47  C48  109.25  3.000
 6OU  H71  C47  C48  109.29  3.000
 6OU  H72  C47  C46  109.33  3.000
 6OU  H71  C47  C46  109.34  3.000
 6OU  C48  C47  C46  113.44  3.000
 6OU  H74  C48  H73  105.96  3.000
 6OU  H74  C48  C49  109.51  3.000
 6OU  H73  C48  C49  109.61  3.000
 6OU  H74  C48  C47  109.28  3.000
 6OU  H73  C48  C47  109.31  3.000
 6OU  C49  C48  C47  112.93  3.000
 6OU  H77  C49  H76  107.45  3.000
 6OU  H77  C49  H75  107.63  3.000
 6OU  H76  C49  H75  107.60  3.000
 6OU  H77  C49  C48  111.22  3.000
 6OU  H76  C49  C48  111.11  3.000
 6OU  H75  C49  C48  111.63  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
 6OU  Var_01  C42  C41  C40  C39     2.51   0.0  2
 6OU  Var_02  C04  C03  C02  C01   179.69  30.0  3
 6OU  Var_03  C05  C04  C03  C02   179.76  30.0  3
 6OU  Var_04  C06  C05  C04  C03   179.80  30.0  3
 6OU  Var_05  C07  C06  C05  C04   179.90  30.0  3
 6OU  Var_06  C08  C07  C06  C05   179.91  30.0  3
 6OU  Var_07  C09  C08  C07  C06   179.98  30.0  3
 6OU  Var_08  C10  C09  C08  C07   179.90  30.0  1
 6OU  Var_09  C11  C10  C09  C08  -179.93  30.0  1
 6OU  Var_10  C12  C11  C10  C09   179.71  30.0  1
 6OU  Var_11  C13  C12  C11  C10  -179.50  30.0  3
 6OU  Var_12  C14  C13  C12  C11   179.65  30.0  1
 6OU  Var_13  C15  C14  C13  C12  -173.53  30.0  1
 6OU  Var_14  C16  C15  C14  C13  -169.65  30.0  1
 6OU  Var_15  O18  C16  C15  C14   171.90  30.0  3
 6OU  Var_16  C20  C19  O18  C16  -161.08  30.0  1
 6OU  Var_17  C33  C31  O30  C20   177.41  30.0  1
 6OU  Var_18  O26  P23  O22  C21  -179.28  30.0  3
 6OU  Var_19  C28  C27  O26  P23  -163.97  30.0  1
 6OU  Var_20  N29  C28  C27  O26    62.98  30.0  3
 6OU  Var_21  C34  C33  C31  O30   179.71  30.0  1
 6OU  Var_22  C35  C34  C33  C31   177.70  30.0  3
 6OU  Var_23  C36  C35  C34  C33  -179.54  30.0  2
 6OU  Var_24  C37  C36  C35  C34   179.47  30.0  3
 6OU  Var_25  C38  C37  C36  C35  -179.02  30.0  3
 6OU  Var_26  C39  C38  C37  C36  -179.39  30.0  2
 6OU  Var_27  C40  C39  C38  C37   178.01  30.0  1
 6OU  Var_28  C41  C40  C39  C38   116.30  30.0  2
 6OU  Var_29  C43  C42  C41  C40   114.73  30.0  3
 6OU  Var_30  C44  C43  C42  C41   179.41  30.0  3
 6OU  Var_31  C45  C44  C43  C42  -179.11  30.0  2
 6OU  Var_32  C46  C45  C44  C43  -178.62  30.0  1
 6OU  Var_33  C47  C46  C45  C44  -179.58  30.0  3
 6OU  Var_34  C48  C47  C46  C45  -179.49  30.0  1
 6OU  Var_35  C49  C48  C47  C46  -179.84  30.0  2
 6OU  Var_36  H1   C01  C02  C03   179.55  30.0  3
 6OU  Var_37  H35  C21  O22  P23    -4.41  30.0  3
 6OU  Var_38  H42  N29  C28  C27    57.54  30.0  3
 6OU  Var_39  H75  C49  C48  C47  -179.52  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
 6OU  chir_01  C20  O30  C19  C21  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
 6OU  plan-1  C39  0.020
 6OU  plan-1  C40  0.020
 6OU  plan-1  C41  0.020
 6OU  plan-1  C42  0.020
 6OU  plan-1  H59  0.020
 6OU  plan-1  H60  0.020
 6OU  plan-2  O30  0.020
 6OU  plan-2  C31  0.020
 6OU  plan-2  O32  0.020
 6OU  plan-2  C33  0.020
 6OU  plan-3  C15  0.020
 6OU  plan-3  C16  0.020
 6OU  plan-3  O17  0.020
 6OU  plan-3  O18  0.020

