# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 29 06:47:42 2022
#   Inital geometry file: a 291 line input string
#   Ligand name: 20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O
#
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
 OQ5  OQ5  '20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid'  ligand  131  57  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OQ5
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
 OQ5  C1   C  C      0   0.561  64.0330  -0.0173  20.7571
 OQ5  C2   C  CH2    0  -0.583  62.7686   0.7419  20.4052
 OQ5  C3   C  CH2    0  -0.414  62.9954   2.1893  19.9998
 OQ5  C7   C  CH2    0  -0.413  62.4007   6.3010  22.6565
 OQ5  C8   C  CH2    0  -0.427  61.9963   6.1105  24.1156
 OQ5  C9   C  CH2    0  -0.437  60.4887   6.0216  24.3319
 OQ5  C10  C  CH2    0  -0.426  60.0694   5.9835  25.7991
 OQ5  C11  C  CH2    0  -0.443  60.6855   4.8461  26.6138
 OQ5  C12  C  CH2    0  -0.442  60.5151   3.4526  26.0171
 OQ5  C13  C  CH2    0  -0.418  59.0728   2.9818  25.9009
 OQ5  C14  C  CH2    0  -0.419  58.9581   1.5947  25.2803
 OQ5  C15  C  CH2    0  -0.412  57.5357   1.0527  25.2628
 OQ5  C16  C  CH2    0  -0.417  57.4417  -0.3403  24.6510
 OQ5  C19  C  CH2    0  -0.432  61.6771   2.9006  19.7217
 OQ5  C21  C  CH1    0  -0.171  64.9255  -2.2952  21.1032
 OQ5  C22  C  CH2    0  -0.460  64.8190  -2.5235  22.6199
 OQ5  C24  C  C      0   0.537  65.9160  -3.5810  24.6907
 OQ5  C30  C  CH2    0  -0.331  64.5836  -4.2439  26.6391
 OQ5  C31  C  CH2    0  -0.148  64.4601  -3.0680  27.5847
 OQ5  C33  C  CH2    0  -0.183  63.1167  -1.2494  28.1567
 OQ5  C34  C  CH2    0  -0.171  61.6742  -0.7836  28.1524
 OQ5  C4   C  CH2    0  -0.426  61.8262   4.3640  19.3132
 OQ5  C5   C  CH2    0  -0.428  62.5205   5.2589  20.3390
 OQ5  C6   C  CH2    0  -0.429  61.8995   5.1974  21.7306
 OQ5  C17  C  CH2    0  -0.410  56.0269  -0.9074  24.5686
 OQ5  O18  O  O      0  -0.513  65.0633   0.5475  21.1135
 OQ5  N20  N  NH1    0  -0.636  63.9184  -1.3489  20.6800
 OQ5  C23  C  CH2    0  -0.559  65.9250  -3.4106  23.1851
 OQ5  C25  C  C      0   0.412  64.7226  -3.6244  20.3343
 OQ5  O26  O  OC    -1  -0.591  65.7423  -4.3060  20.1308
 OQ5  O27  O  O      0  -0.595  63.5473  -3.9013  20.0224
 OQ5  N28  N  NH1    0  -0.624  64.7266  -3.8822  25.2466
 OQ5  O29  O  O      0  -0.498  66.9402  -3.4965  25.3571
 OQ5  O32  O  O2     0  -0.489  63.2351  -2.4092  27.3738
 OQ5  O35  O  O2     0  -0.502  61.6765   0.4778  28.7780
 OQ5  C36  C  CH2    0  -0.240  60.4167   1.0343  29.0113
 OQ5  C37  C  C      0   0.496  60.5569   2.4556  29.5271
 OQ5  O38  O  O      0  -0.510  59.5622   3.0983  29.8393
 OQ5  N39  N  NH1    0  -0.632  61.8053   2.9202  29.6027
 OQ5  C40  C  CH2    0  -0.290  62.1370   4.2354  30.1036
 OQ5  C41  C  CH2    0  -0.199  63.6301   4.4582  30.0250
 OQ5  O42  O  O2     0  -0.489  64.2675   3.5280  30.8702
 OQ5  C43  C  CH2    0  -0.198  65.6257   3.2751  30.5916
 OQ5  C44  C  CH2    0  -0.189  65.8076   1.9225  29.9272
 OQ5  O45  O  O2     0  -0.483  65.1417   1.8051  28.6874
 OQ5  C46  C  CH2    0  -0.278  65.8220   2.4088  27.6115
 OQ5  C47  C  C      0   0.518  64.8632   2.3941  26.4272
 OQ5  O48  O  O      0  -0.491  64.1061   3.3467  26.2766
 OQ5  N49  N  NT     0  -0.427  64.8705   1.3263  25.6102
 OQ5  C50  C  CH2    0  -0.577  55.3661  -1.1277  25.9217
 OQ5  C51  C  C      0   0.408  53.9956  -1.8366  25.8948
 OQ5  O52  O  O      0  -0.607  53.6930  -2.4718  24.8643
 OQ5  O53  O  OC    -1  -0.623  53.3077  -1.7324  26.9320
 OQ5  C54  C  CH2    0  -0.339  63.9649   1.2800  24.4699
 OQ5  C55  C  CH2    0  -0.356  65.7560   0.1791  25.7585
 OQ5  C56  C  CH3    0  -0.677  62.7066   0.4750  24.7478
 OQ5  C57  C  CH3    0  -0.648  67.0262   0.2945  24.9316
 OQ5  H1   H  HCH2   0   0.265  62.1221   0.7106  21.2906
 OQ5  H2   H  HCH2   0   0.248  62.2191   0.2097  19.6231
 OQ5  H3   H  HCH2   0   0.217  63.6317   2.2352  19.1107
 OQ5  H4   H  HCH2   0   0.223  63.5384   2.7045  20.7951
 OQ5  H5   H  HCH2   0   0.212  63.4931   6.3491  22.5969
 OQ5  H6   H  HCH2   0   0.206  62.0362   7.2681  22.2930
 OQ5  H7   H  HCH2   0   0.213  62.3950   6.9385  24.7116
 OQ5  H8   H  HCH2   0   0.211  62.4828   5.2063  24.4955
 OQ5  H9   H  HCH2   0   0.217  60.0921   5.1401  23.8197
 OQ5  H10  H  HCH2   0   0.215  60.0092   6.8815  23.8518
 OQ5  H11  H  HCH2   0   0.216  58.9784   5.9230  25.8507
 OQ5  H12  H  HCH2   0   0.215  60.3371   6.9332  26.2730
 OQ5  H13  H  HCH2   0   0.218  60.2470   4.8595  27.6159
 OQ5  H14  H  HCH2   0   0.218  61.7534   5.0335  26.7562
 OQ5  H15  H  HCH2   0   0.219  61.0710   2.7433  26.6378
 OQ5  H16  H  HCH2   0   0.213  60.9926   3.4083  25.0322
 OQ5  H17  H  HCH2   0   0.216  58.4890   3.6891  25.3029
 OQ5  H18  H  HCH2   0   0.201  58.6142   2.9749  26.8964
 OQ5  H19  H  HCH2   0   0.209  59.5994   0.8967  25.8320
 OQ5  H20  H  HCH2   0   0.208  59.3572   1.6205  24.2600
 OQ5  H21  H  HCH2   0   0.202  56.8879   1.7393  24.7056
 OQ5  H22  H  HCH2   0   0.210  57.1521   1.0385  26.2876
 OQ5  H23  H  HCH2   0   0.199  58.0736  -1.0268  25.2269
 OQ5  H24  H  HCH2   0   0.209  57.8726  -0.3091  23.6447
 OQ5  H25  H  HCH2   0   0.214  61.0375   2.8258  20.6071
 OQ5  H26  H  HCH2   0   0.220  61.1431   2.3695  18.9273
 OQ5  H27  H  HCH1   0   0.229  65.9136  -1.8918  20.8721
 OQ5  H28  H  HCH2   0   0.252  64.8544  -1.5505  23.1176
 OQ5  H29  H  HCH2   0   0.222  63.8294  -2.9437  22.8232
 OQ5  H30  H  HCH2   0   0.255  63.7044  -4.8828  26.7303
 OQ5  H31  H  HCH2   0   0.247  65.4424  -4.8400  26.9509
 OQ5  H32  H  HCH2   0   0.211  64.5237  -3.4421  28.6163
 OQ5  H33  H  HCH2   0   0.210  65.3064  -2.3845  27.4401
 OQ5  H34  H  HCH2   0   0.211  63.4282  -1.4398  29.1934
 OQ5  H35  H  HCH2   0   0.216  63.7588  -0.4464  27.7725
 OQ5  H36  H  HCH2   0   0.218  61.2872  -0.7111  27.1277
 OQ5  H37  H  HCH2   0   0.217  61.0384  -1.4939  28.6961
 OQ5  H38  H  HCH2   0   0.215  60.8294   4.7695  19.1137
 OQ5  H39  H  HCH2   0   0.214  62.3698   4.4182  18.3648
 OQ5  H40  H  HCH2   0   0.217  62.4850   6.2910  19.9755
 OQ5  H41  H  HCH2   0   0.211  63.5831   5.0060  20.4074
 OQ5  H42  H  HCH2   0   0.213  60.8102   5.2559  21.6389
 OQ5  H43  H  HCH2   0   0.212  62.1118   4.2236  22.1868
 OQ5  H44  H  HCH2   0   0.207  56.0590  -1.8575  24.0309
 OQ5  H45  H  HCH2   0   0.195  55.4085  -0.2394  23.9590
 OQ5  H46  H  HNH1   0   0.382  63.0530  -1.7631  20.3650
 OQ5  H47  H  HCH2   0   0.266  65.8713  -4.4089  22.7437
 OQ5  H48  H  HCH2   0   0.248  66.8983  -3.0007  22.9119
 OQ5  H50  H  HNH1   0   0.403  63.9158  -3.9630  24.6565
 OQ5  H51  H  HCH2   0   0.245  59.8089   1.0660  28.0972
 OQ5  H52  H  HCH2   0   0.248  59.8463   0.4569  29.7513
 OQ5  H53  H  HNH1   0   0.401  62.5583   2.3050  29.3329
 OQ5  H54  H  HCH2   0   0.244  61.7931   4.3510  31.1355
 OQ5  H55  H  HCH2   0   0.246  61.6404   5.0077  29.5122
 OQ5  H56  H  HCH2   0   0.225  63.8493   5.4887  30.3303
 OQ5  H57  H  HCH2   0   0.218  63.9585   4.3532  28.9839
 OQ5  H58  H  HCH2   0   0.235  66.1785   3.2562  31.5363
 OQ5  H59  H  HCH2   0   0.221  66.0690   4.0782  29.9914
 OQ5  H60  H  HCH2   0   0.241  65.3897   1.1455  30.5708
 OQ5  H61  H  HCH2   0   0.214  66.8811   1.7176  29.8213
 OQ5  H62  H  HCH2   0   0.241  66.7732   1.9022  27.4118
 OQ5  H63  H  HCH2   0   0.244  66.0550   3.4604  27.8083
 OQ5  H64  H  HCH2   0   0.209  55.2538  -0.1797  26.4547
 OQ5  H65  H  HCH2   0   0.211  56.0374  -1.7278  26.5511
 OQ5  H67  H  HCH2   0   0.253  63.7022   2.2958  24.1812
 OQ5  H68  H  HCH2   0   0.257  64.5079   0.8472  23.6293
 OQ5  H69  H  HCH2   0   0.263  65.1962  -0.7065  25.4516
 OQ5  H70  H  HCH2   0   0.265  65.9940   0.0193  26.8084
 OQ5  H71  H  HCH3   0   0.239  62.0729   0.4572  23.8600
 OQ5  H72  H  HCH3   0   0.227  62.9330  -0.5590  25.0128
 OQ5  H73  H  HCH3   0   0.240  62.1288   0.9162  25.5593
 OQ5  H74  H  HCH3   0   0.233  67.6306  -0.6049  25.0483
 OQ5  H75  H  HCH3   0   0.230  66.8039   0.4069  23.8696
 OQ5  H76  H  HCH3   0   0.230  67.6259   1.1491  25.2463

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
 OQ5  O52  C51  deloc   1.248  0.020  1.248
 OQ5  C51  O53  deloc   1.249  0.020  1.249
 OQ5  C51  C50  single  1.543  0.020  1.543
 OQ5  C50  C17  single  1.522  0.020  1.522
 OQ5  C17  C16  single  1.526  0.020  1.526
 OQ5  C16  C15  single  1.524  0.020  1.524
 OQ5  C15  C14  single  1.522  0.020  1.522
 OQ5  C14  C13  single  1.524  0.020  1.524
 OQ5  C13  C12  single  1.522  0.020  1.522
 OQ5  C12  C11  single  1.525  0.020  1.525
 OQ5  C11  C10  single  1.529  0.020  1.529
 OQ5  C9   C10  single  1.526  0.020  1.526
 OQ5  C9   C8   single  1.526  0.020  1.526
 OQ5  C6   C5   single  1.525  0.020  1.525
 OQ5  C6   C7   single  1.525  0.020  1.525
 OQ5  C8   C7   single  1.526  0.020  1.526
 OQ5  C5   C4   single  1.528  0.020  1.528
 OQ5  C4   C19  single  1.527  0.020  1.527
 OQ5  O27  C25  deloc   1.247  0.020  1.247
 OQ5  C19  C3   single  1.524  0.020  1.524
 OQ5  C3   C2   single  1.520  0.020  1.520
 OQ5  C25  O26  deloc   1.243  0.020  1.243
 OQ5  C25  C21  single  1.549  0.020  1.549
 OQ5  C2   C1   single  1.516  0.020  1.516
 OQ5  N20  C21  single  1.445  0.020  1.445
 OQ5  N20  C1   single  1.339  0.020  1.339
 OQ5  C21  C22  single  1.537  0.020  1.537
 OQ5  C1   O18  double  1.228  0.020  1.228
 OQ5  C57  C55  single  1.520  0.020  1.520
 OQ5  C22  C23  single  1.526  0.020  1.526
 OQ5  C23  C24  single  1.515  0.020  1.515
 OQ5  C54  N49  single  1.457  0.020  1.457
 OQ5  C54  C56  single  1.519  0.020  1.519
 OQ5  O29  C24  double  1.225  0.020  1.225
 OQ5  C55  N49  single  1.457  0.020  1.457
 OQ5  N49  C47  single  1.344  0.020  1.344
 OQ5  C24  N28  single  1.347  0.020  1.347
 OQ5  C47  O48  double  1.226  0.020  1.226
 OQ5  C47  C46  single  1.524  0.020  1.524
 OQ5  C46  O45  single  1.409  0.020  1.409
 OQ5  N28  C30  single  1.446  0.020  1.446
 OQ5  O45  C44  single  1.412  0.020  1.412
 OQ5  C30  C31  single  1.514  0.020  1.514
 OQ5  C44  C43  single  1.518  0.020  1.518
 OQ5  C31  O32  single  1.407  0.020  1.407
 OQ5  C43  O42  single  1.409  0.020  1.409
 OQ5  O32  C33  single  1.404  0.020  1.404
 OQ5  C33  C34  single  1.516  0.020  1.516
 OQ5  O42  C41  single  1.409  0.020  1.409
 OQ5  C41  C40  single  1.512  0.020  1.512
 OQ5  C34  O35  single  1.408  0.020  1.408
 OQ5  O35  C36  single  1.397  0.020  1.397
 OQ5  C40  N39  single  1.446  0.020  1.446
 OQ5  N39  C37  single  1.334  0.020  1.334
 OQ5  C36  C37  single  1.518  0.020  1.518
 OQ5  C37  O38  double  1.225  0.020  1.225
 OQ5  C2   H1   single  0.970  0.020  1.090
 OQ5  C2   H2   single  0.970  0.020  1.090
 OQ5  C3   H3   single  0.970  0.020  1.090
 OQ5  C3   H4   single  0.970  0.020  1.090
 OQ5  C7   H5   single  0.970  0.020  1.090
 OQ5  C7   H6   single  0.970  0.020  1.090
 OQ5  C8   H7   single  0.970  0.020  1.090
 OQ5  C8   H8   single  0.970  0.020  1.090
 OQ5  C9   H9   single  0.970  0.020  1.090
 OQ5  C9   H10  single  0.970  0.020  1.090
 OQ5  C10  H11  single  0.970  0.020  1.090
 OQ5  C10  H12  single  0.970  0.020  1.090
 OQ5  C11  H13  single  0.970  0.020  1.090
 OQ5  C11  H14  single  0.970  0.020  1.090
 OQ5  C12  H15  single  0.970  0.020  1.090
 OQ5  C12  H16  single  0.970  0.020  1.090
 OQ5  C13  H17  single  0.970  0.020  1.090
 OQ5  C13  H18  single  0.970  0.020  1.090
 OQ5  C14  H19  single  0.970  0.020  1.090
 OQ5  C14  H20  single  0.970  0.020  1.090
 OQ5  C15  H21  single  0.970  0.020  1.090
 OQ5  C15  H22  single  0.970  0.020  1.090
 OQ5  C16  H23  single  0.970  0.020  1.090
 OQ5  C16  H24  single  0.970  0.020  1.090
 OQ5  C19  H25  single  0.970  0.020  1.090
 OQ5  C19  H26  single  0.970  0.020  1.090
 OQ5  C21  H27  single  0.970  0.020  1.090
 OQ5  C22  H28  single  0.970  0.020  1.090
 OQ5  C22  H29  single  0.970  0.020  1.090
 OQ5  C30  H30  single  0.970  0.020  1.090
 OQ5  C30  H31  single  0.970  0.020  1.090
 OQ5  C31  H32  single  0.970  0.020  1.090
 OQ5  C31  H33  single  0.970  0.020  1.090
 OQ5  C33  H34  single  0.970  0.020  1.090
 OQ5  C33  H35  single  0.970  0.020  1.090
 OQ5  C34  H36  single  0.970  0.020  1.090
 OQ5  C34  H37  single  0.970  0.020  1.090
 OQ5  C4   H38  single  0.970  0.020  1.090
 OQ5  C4   H39  single  0.970  0.020  1.090
 OQ5  C5   H40  single  0.970  0.020  1.090
 OQ5  C5   H41  single  0.970  0.020  1.090
 OQ5  C6   H42  single  0.970  0.020  1.090
 OQ5  C6   H43  single  0.970  0.020  1.090
 OQ5  C17  H44  single  0.970  0.020  1.090
 OQ5  C17  H45  single  0.970  0.020  1.090
 OQ5  N20  H46  single  0.860  0.020  1.020
 OQ5  C23  H47  single  0.970  0.020  1.090
 OQ5  C23  H48  single  0.970  0.020  1.090
 OQ5  N28  H50  single  0.860  0.020  1.020
 OQ5  C36  H51  single  0.970  0.020  1.090
 OQ5  C36  H52  single  0.970  0.020  1.090
 OQ5  N39  H53  single  0.860  0.020  1.020
 OQ5  C40  H54  single  0.970  0.020  1.090
 OQ5  C40  H55  single  0.970  0.020  1.090
 OQ5  C41  H56  single  0.970  0.020  1.090
 OQ5  C41  H57  single  0.970  0.020  1.090
 OQ5  C43  H58  single  0.970  0.020  1.090
 OQ5  C43  H59  single  0.970  0.020  1.090
 OQ5  C44  H60  single  0.970  0.020  1.090
 OQ5  C44  H61  single  0.970  0.020  1.090
 OQ5  C46  H62  single  0.970  0.020  1.090
 OQ5  C46  H63  single  0.970  0.020  1.090
 OQ5  C50  H64  single  0.970  0.020  1.090
 OQ5  C50  H65  single  0.970  0.020  1.090
 OQ5  C54  H67  single  0.970  0.020  1.090
 OQ5  C54  H68  single  0.970  0.020  1.090
 OQ5  C55  H69  single  0.970  0.020  1.090
 OQ5  C55  H70  single  0.970  0.020  1.090
 OQ5  C56  H71  single  0.970  0.020  1.090
 OQ5  C56  H72  single  0.970  0.020  1.090
 OQ5  C56  H73  single  0.970  0.020  1.090
 OQ5  C57  H74  single  0.970  0.020  1.090
 OQ5  C57  H75  single  0.970  0.020  1.090
 OQ5  C57  H76  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
 OQ5  N20  C1   O18  123.10  3.000
 OQ5  O18  C1   C2   122.46  3.000
 OQ5  N20  C1   C2   114.41  3.000
 OQ5  H2   C2   H1   105.49  3.000
 OQ5  H2   C2   C3   110.33  3.000
 OQ5  H1   C2   C3   109.30  3.000
 OQ5  H2   C2   C1   109.95  3.000
 OQ5  H1   C2   C1   106.85  3.000
 OQ5  C3   C2   C1   114.47  3.000
 OQ5  H4   C3   H3   106.43  3.000
 OQ5  H4   C3   C19  110.06  3.000
 OQ5  H3   C3   C19  109.59  3.000
 OQ5  H4   C3   C2   109.21  3.000
 OQ5  H3   C3   C2   110.08  3.000
 OQ5  C19  C3   C2   111.35  3.000
 OQ5  H6   C7   H5   105.97  3.000
 OQ5  H6   C7   C6   109.14  3.000
 OQ5  H5   C7   C6   109.06  3.000
 OQ5  H6   C7   C8   109.83  3.000
 OQ5  H5   C7   C8   108.78  3.000
 OQ5  C6   C7   C8   113.77  3.000
 OQ5  H8   C8   H7   105.89  3.000
 OQ5  H8   C8   C9   109.99  3.000
 OQ5  H7   C8   C9   109.07  3.000
 OQ5  H8   C8   C7   108.49  3.000
 OQ5  H7   C8   C7   109.23  3.000
 OQ5  C9   C8   C7   113.87  3.000
 OQ5  H10  C9   H9   105.58  3.000
 OQ5  H10  C9   C10  108.70  3.000
 OQ5  H9   C9   C10  109.29  3.000
 OQ5  H10  C9   C8   108.95  3.000
 OQ5  H9   C9   C8   109.81  3.000
 OQ5  C10  C9   C8   114.15  3.000
 OQ5  H12  C10  H11  105.75  3.000
 OQ5  H12  C10  C11  108.43  3.000
 OQ5  H11  C10  C11  109.61  3.000
 OQ5  H12  C10  C9   109.11  3.000
 OQ5  H11  C10  C9   108.70  3.000
 OQ5  C11  C10  C9   114.85  3.000
 OQ5  H14  C11  H13  105.67  3.000
 OQ5  H14  C11  C12  108.46  3.000
 OQ5  H13  C11  C12  108.95  3.000
 OQ5  H14  C11  C10  109.60  3.000
 OQ5  H13  C11  C10  108.51  3.000
 OQ5  C12  C11  C10  115.22  3.000
 OQ5  H16  C12  H15  105.20  3.000
 OQ5  H16  C12  C13  109.39  3.000
 OQ5  H15  C12  C13  108.92  3.000
 OQ5  H16  C12  C11  109.87  3.000
 OQ5  H15  C12  C11  108.27  3.000
 OQ5  C13  C12  C11  114.73  3.000
 OQ5  H18  C13  H17  106.08  3.000
 OQ5  H18  C13  C14  109.43  3.000
 OQ5  H17  C13  C14  108.99  3.000
 OQ5  H18  C13  C12  109.22  3.000
 OQ5  H17  C13  C12  110.32  3.000
 OQ5  C14  C13  C12  112.59  3.000
 OQ5  H20  C14  H19  105.69  3.000
 OQ5  H20  C14  C15  109.76  3.000
 OQ5  H19  C14  C15  109.00  3.000
 OQ5  H20  C14  C13  109.29  3.000
 OQ5  H19  C14  C13  109.29  3.000
 OQ5  C15  C14  C13  113.52  3.000
 OQ5  H22  C15  H21  106.08  3.000
 OQ5  H22  C15  C16  110.02  3.000
 OQ5  H21  C15  C16  109.38  3.000
 OQ5  H22  C15  C14  108.75  3.000
 OQ5  H21  C15  C14  109.58  3.000
 OQ5  C16  C15  C14  112.80  3.000
 OQ5  H24  C16  H23  105.88  3.000
 OQ5  H24  C16  C17  109.00  3.000
 OQ5  H23  C16  C17  109.27  3.000
 OQ5  H24  C16  C15  108.57  3.000
 OQ5  H23  C16  C15  109.01  3.000
 OQ5  C17  C16  C15  114.73  3.000
 OQ5  H26  C19  H25  105.59  3.000
 OQ5  H26  C19  C4   108.57  3.000
 OQ5  H25  C19  C4   109.81  3.000
 OQ5  H26  C19  C3   109.15  3.000
 OQ5  H25  C19  C3   109.03  3.000
 OQ5  C4   C19  C3   114.32  3.000
 OQ5  H27  C21  C25  109.30  3.000
 OQ5  H27  C21  N20  109.07  3.000
 OQ5  C25  C21  N20  108.98  3.000
 OQ5  H27  C21  C22  109.05  3.000
 OQ5  N20  C21  C22  109.74  3.000
 OQ5  C25  C21  C22  110.68  3.000
 OQ5  H29  C22  H28  106.65  3.000
 OQ5  H29  C22  C23  111.30  3.000
 OQ5  H28  C22  C23  108.98  3.000
 OQ5  H29  C22  C21  107.64  3.000
 OQ5  H28  C22  C21  108.34  3.000
 OQ5  C23  C22  C21  113.67  3.000
 OQ5  O29  C24  N28  121.95  3.000
 OQ5  N28  C24  C23  116.13  3.000
 OQ5  O29  C24  C23  121.86  3.000
 OQ5  H31  C30  H30  106.90  3.000
 OQ5  H31  C30  N28  109.52  3.000
 OQ5  H30  C30  N28  107.87  3.000
 OQ5  H31  C30  C31  108.06  3.000
 OQ5  H30  C30  C31  109.69  3.000
 OQ5  N28  C30  C31  114.54  3.000
 OQ5  H33  C31  H32  106.91  3.000
 OQ5  H33  C31  O32  111.10  3.000
 OQ5  H32  C31  O32  110.52  3.000
 OQ5  H33  C31  C30  109.79  3.000
 OQ5  H32  C31  C30  108.49  3.000
 OQ5  O32  C31  C30  109.95  3.000
 OQ5  H35  C33  H34  106.92  3.000
 OQ5  H35  C33  O32  111.09  3.000
 OQ5  H34  C33  O32  111.03  3.000
 OQ5  H35  C33  C34  109.32  3.000
 OQ5  H34  C33  C34  109.00  3.000
 OQ5  O32  C33  C34  109.42  3.000
 OQ5  H37  C34  H36  107.52  3.000
 OQ5  H37  C34  O35  111.14  3.000
 OQ5  H36  C34  O35  110.86  3.000
 OQ5  H37  C34  C33  110.55  3.000
 OQ5  H36  C34  C33  111.00  3.000
 OQ5  O35  C34  C33  105.81  3.000
 OQ5  H39  C4   H38  106.02  3.000
 OQ5  H39  C4   C5   109.08  3.000
 OQ5  H38  C4   C5   108.61  3.000
 OQ5  H39  C4   C19  109.14  3.000
 OQ5  H38  C4   C19  108.36  3.000
 OQ5  C5   C4   C19  115.23  3.000
 OQ5  H41  C5   H40  105.67  3.000
 OQ5  H41  C5   C6   109.21  3.000
 OQ5  H40  C5   C6   109.13  3.000
 OQ5  H41  C5   C4   110.35  3.000
 OQ5  H40  C5   C4   108.33  3.000
 OQ5  C6   C5   C4   113.82  3.000
 OQ5  H43  C6   H42  105.96  3.000
 OQ5  H43  C6   C5   109.68  3.000
 OQ5  H42  C6   C5   109.06  3.000
 OQ5  H43  C6   C7   109.05  3.000
 OQ5  H42  C6   C7   109.83  3.000
 OQ5  C5   C6   C7   113.01  3.000
 OQ5  H45  C17  H44  105.85  3.000
 OQ5  H45  C17  C50  109.75  3.000
 OQ5  H44  C17  C50  108.94  3.000
 OQ5  H45  C17  C16  109.07  3.000
 OQ5  H44  C17  C16  108.82  3.000
 OQ5  C50  C17  C16  114.09  3.000
 OQ5  H46  N20  C21  114.83  3.000
 OQ5  H46  N20  C1   119.95  3.000
 OQ5  C21  N20  C1   125.08  3.000
 OQ5  H48  C23  H47  106.61  3.000
 OQ5  H48  C23  C24  107.24  3.000
 OQ5  H47  C23  C24  107.36  3.000
 OQ5  H48  C23  C22  109.59  3.000
 OQ5  H47  C23  C22  110.23  3.000
 OQ5  C24  C23  C22  115.40  3.000
 OQ5  O27  C25  O26  127.61  3.000
 OQ5  O26  C25  C21  116.37  3.000
 OQ5  O27  C25  C21  115.98  3.000
 OQ5  H50  N28  C30  117.71  3.000
 OQ5  H50  N28  C24  119.18  3.000
 OQ5  C30  N28  C24  122.74  3.000
 OQ5  C33  O32  C31  112.13  3.000
 OQ5  C36  O35  C34  115.45  3.000
 OQ5  H52  C36  H51  106.77  3.000
 OQ5  H52  C36  C37  108.13  3.000
 OQ5  H51  C36  C37  107.87  3.000
 OQ5  H52  C36  O35  111.81  3.000
 OQ5  H51  C36  O35  111.81  3.000
 OQ5  C37  C36  O35  110.27  3.000
 OQ5  N39  C37  O38  124.25  3.000
 OQ5  O38  C37  C36  120.19  3.000
 OQ5  N39  C37  C36  115.57  3.000
 OQ5  H53  N39  C40  118.42  3.000
 OQ5  H53  N39  C37  118.09  3.000
 OQ5  C40  N39  C37  123.44  3.000
 OQ5  H55  C40  H54  107.04  3.000
 OQ5  H55  C40  C41  108.47  3.000
 OQ5  H54  C40  C41  110.13  3.000
 OQ5  H55  C40  N39  110.56  3.000
 OQ5  H54  C40  N39  110.54  3.000
 OQ5  C41  C40  N39  110.04  3.000
 OQ5  H57  C41  H56  107.11  3.000
 OQ5  H57  C41  O42  111.76  3.000
 OQ5  H56  C41  O42  111.27  3.000
 OQ5  H57  C41  C40  109.33  3.000
 OQ5  H56  C41  C40  108.75  3.000
 OQ5  O42  C41  C40  108.56  3.000
 OQ5  C43  O42  C41  115.84  3.000
 OQ5  H59  C43  H58  106.32  3.000
 OQ5  H59  C43  C44  111.38  3.000
 OQ5  H58  C43  C44  107.57  3.000
 OQ5  H59  C43  O42  111.50  3.000
 OQ5  H58  C43  O42  108.62  3.000
 OQ5  C44  C43  O42  111.22  3.000
 OQ5  H61  C44  H60  107.34  3.000
 OQ5  H61  C44  O45  111.15  3.000
 OQ5  H60  C44  O45  106.13  3.000
 OQ5  H61  C44  C43  109.01  3.000
 OQ5  H60  C44  C43  109.28  3.000
 OQ5  O45  C44  C43  113.70  3.000
 OQ5  C46  O45  C44  114.02  3.000
 OQ5  H63  C46  H62  106.98  3.000
 OQ5  H63  C46  C47  106.43  3.000
 OQ5  H62  C46  C47  113.58  3.000
 OQ5  H63  C46  O45  112.15  3.000
 OQ5  H62  C46  O45  111.11  3.000
 OQ5  C47  C46  O45  106.59  3.000
 OQ5  N49  C47  O48  123.07  3.000
 OQ5  O48  C47  C46  118.46  3.000
 OQ5  N49  C47  C46  118.46  3.000
 OQ5  C55  N49  C54  115.62  3.000
 OQ5  C55  N49  C47  124.53  3.000
 OQ5  C54  N49  C47  119.84  3.000
 OQ5  H65  C50  H64  104.90  3.000
 OQ5  H65  C50  C51  107.56  3.000
 OQ5  H64  C50  C51  108.39  3.000
 OQ5  H65  C50  C17  108.85  3.000
 OQ5  H64  C50  C17  110.64  3.000
 OQ5  C51  C50  C17  115.89  3.000
 OQ5  O53  C51  O52  126.50  3.000
 OQ5  O53  C51  C50  115.87  3.000
 OQ5  O52  C51  C50  117.62  3.000
 OQ5  H68  C54  H67  106.63  3.000
 OQ5  H68  C54  C56  110.07  3.000
 OQ5  H67  C54  C56  110.07  3.000
 OQ5  H68  C54  N49  107.85  3.000
 OQ5  H67  C54  N49  109.15  3.000
 OQ5  C56  C54  N49  112.86  3.000
 OQ5  H70  C55  H69  105.32  3.000
 OQ5  H70  C55  C57  110.68  3.000
 OQ5  H69  C55  C57  109.71  3.000
 OQ5  H70  C55  N49  110.29  3.000
 OQ5  H69  C55  N49  107.37  3.000
 OQ5  C57  C55  N49  113.12  3.000
 OQ5  H73  C56  H72  108.24  3.000
 OQ5  H73  C56  H71  107.74  3.000
 OQ5  H72  C56  H71  107.62  3.000
 OQ5  H73  C56  C54  111.15  3.000
 OQ5  H72  C56  C54  112.00  3.000
 OQ5  H71  C56  C54  109.93  3.000
 OQ5  H76  C57  H75  108.20  3.000
 OQ5  H76  C57  H74  108.11  3.000
 OQ5  H75  C57  H74  107.60  3.000
 OQ5  H76  C57  C55  111.23  3.000
 OQ5  H75  C57  C55  111.54  3.000
 OQ5  H74  C57  C55  110.03  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
 OQ5  CONST_01  C21  N20  C1   C2    180.00   0.0  0
 OQ5  CONST_02  O18  C1   N20  C21     0.00   0.0  0
 OQ5  CONST_03  C23  C24  N28  C30   180.00   0.0  0
 OQ5  CONST_04  O29  C24  N28  C30     0.00   0.0  0
 OQ5  CONST_05  C40  N39  C37  C36   180.00   0.0  0
 OQ5  CONST_06  C40  N39  C37  O38     0.00   0.0  0
 OQ5  CONST_07  C54  N49  C47  C46   180.00   0.0  0
 OQ5  CONST_08  C55  N49  C47  C46     0.00   0.0  0
 OQ5  CONST_09  C54  N49  C47  O48     0.00   0.0  0
 OQ5  CONST_10  C55  N49  C47  O48   180.00   0.0  0
 OQ5  CONST_11  H46  N20  C1   C2      0.00   0.0  0
 OQ5  CONST_12  H50  N28  C24  C23     0.00   0.0  0
 OQ5  CONST_13  H53  N39  C37  C36     0.00   0.0  0
 OQ5  Var_01    C19  C3   C2   C1   -177.49  30.0  1
 OQ5  Var_02    C4   C19  C3   C2    179.77  30.0  2
 OQ5  Var_03    C5   C4   C19  C3    -59.55  30.0  1
 OQ5  Var_04    N20  C1   C2   C3   -158.91  30.0  3
 OQ5  Var_05    C4   C5   C6   C7   -167.69  30.0  3
 OQ5  Var_06    C10  C9   C8   C7   -173.71  30.0  1
 OQ5  Var_07    C11  C10  C9   C8    -56.98  30.0  3
 OQ5  Var_08    C5   C6   C7   C8   -169.34  30.0  1
 OQ5  Var_09    C12  C11  C10  C9    -52.34  30.0  1
 OQ5  Var_10    C6   C7   C8   C9    -57.96  30.0  3
 OQ5  Var_11    C13  C12  C11  C10   -63.18  30.0  1
 OQ5  Var_12    C14  C13  C12  C11   179.13  30.0  1
 OQ5  Var_13    C15  C14  C13  C12   175.06  30.0  1
 OQ5  Var_14    C16  C15  C14  C13  -179.45  30.0  1
 OQ5  Var_15    C17  C16  C15  C14  -178.04  30.0  1
 OQ5  Var_16    C50  C17  C16  C15   -63.61  30.0  1
 OQ5  Var_17    C51  C50  C17  C16  -173.81  30.0  1
 OQ5  Var_18    C6   C5   C4   C19   -53.29  30.0  1
 OQ5  Var_19    C24  C23  C22  C21   175.80  30.0  3
 OQ5  Var_20    O29  C24  C23  C22  -134.82  30.0  3
 OQ5  Var_21    C31  C30  N28  C24    84.87  30.0  3
 OQ5  Var_22    C34  C33  O32  C31  -166.00  30.0  3
 OQ5  Var_23    C37  C36  O35  C34  -173.00  30.0  3
 OQ5  Var_24    O52  C51  C50  C17    18.10  30.0  2
 OQ5  Var_25    O32  C31  C30  N28    68.23  30.0  3
 OQ5  Var_26    O35  C34  C33  O32  -171.25  30.0  3
 OQ5  Var_27    N39  C37  C36  O35     2.88  30.0  3
 OQ5  Var_28    C41  C40  N39  C37  -178.71  30.0  1
 OQ5  Var_29    O42  C41  C40  N39   -63.46  30.0  1
 OQ5  Var_30    C44  C43  O42  C41  -105.35  30.0  1
 OQ5  Var_31    O45  C44  C43  O42    61.19  30.0  2
 OQ5  Var_32    C47  C46  O45  C44  -170.58  30.0  2
 OQ5  Var_33    N49  C47  C46  O45   -89.34  30.0  1
 OQ5  Var_34    C56  C54  N49  C47   -98.04  30.0  3
 OQ5  Var_35    C57  C55  N49  C47   -93.95  30.0  2
 OQ5  Var_36    H32  C31  O32  C33    64.81  30.0  2
 OQ5  Var_37    H71  C56  C54  N49  -179.03  30.0  3
 OQ5  Var_38    H74  C57  C55  N49  -177.73  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
 OQ5  chir_01  C21  C25  N20  C22  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
 OQ5  plan-1  C1   0.020
 OQ5  plan-1  C2   0.020
 OQ5  plan-1  C21  0.020
 OQ5  plan-1  O18  0.020
 OQ5  plan-1  N20  0.020
 OQ5  plan-1  H46  0.020
 OQ5  plan-2  C50  0.020
 OQ5  plan-2  C51  0.020
 OQ5  plan-2  O52  0.020
 OQ5  plan-2  O53  0.020
 OQ5  plan-3  C24  0.020
 OQ5  plan-3  C30  0.020
 OQ5  plan-3  C23  0.020
 OQ5  plan-3  N28  0.020
 OQ5  plan-3  O29  0.020
 OQ5  plan-3  H50  0.020
 OQ5  plan-4  C36  0.020
 OQ5  plan-4  C37  0.020
 OQ5  plan-4  O38  0.020
 OQ5  plan-4  N39  0.020
 OQ5  plan-4  C40  0.020
 OQ5  plan-4  H53  0.020
 OQ5  plan-5  C46  0.020
 OQ5  plan-5  C47  0.020
 OQ5  plan-5  O48  0.020
 OQ5  plan-5  N49  0.020
 OQ5  plan-5  C54  0.020
 OQ5  plan-5  C55  0.020
 OQ5  plan-6  C21  0.020
 OQ5  plan-6  C25  0.020
 OQ5  plan-6  O26  0.020
 OQ5  plan-6  O27  0.020

