# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug 10 19:00:13 2021
#   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  133  57  .  2022-03-29  2022-11-17
;
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   0.571  62.7599  -0.1543  22.2723
 OQ5  C2   C  CH2   0  -0.574  61.6172  -0.2276  21.2843
 OQ5  C3   C  CH2   0  -0.422  61.4077   1.0840  20.5377
 OQ5  C7   C  CH2   0  -0.417  58.8485   4.8818  21.5691
 OQ5  C8   C  CH2   0  -0.425  57.7791   4.8960  22.6573
 OQ5  C9   C  CH2   0  -0.434  56.3615   5.0912  22.1293
 OQ5  C10  C  CH2   0  -0.436  55.2893   5.0500  23.2152
 OQ5  C11  C  CH2   0  -0.437  55.1803   3.7125  23.9498
 OQ5  C12  C  CH2   0  -0.430  54.9298   2.5058  23.0477
 OQ5  C13  C  CH2   0  -0.414  53.6378   2.5995  22.2440
 OQ5  C14  C  CH2   0  -0.406  53.3601   1.3688  21.3903
 OQ5  C15  C  CH2   0  -0.420  52.0266   1.4520  20.6563
 OQ5  C16  C  CH2   0  -0.425  51.7490   0.2397  19.7761
 OQ5  C19  C  CH2   0  -0.435  60.1798   1.0507  19.6356
 OQ5  C21  C  CH1   0  -0.175  64.6057  -1.3831  23.2975
 OQ5  C22  C  CH2   0  -0.435  64.1119  -1.8937  24.6635
 OQ5  C24  C  C     0   0.529  64.5821  -2.1517  27.1172
 OQ5  C30  C  CH2   0  -0.334  63.5636  -1.0343  29.0743
 OQ5  C31  C  CH2   0  -0.145  64.5352  -0.4517  30.0810
 OQ5  C33  C  CH2   0  -0.185  65.9152   1.4351  30.3824
 OQ5  C34  C  CH2   0  -0.167  66.0029   2.8902  29.9672
 OQ5  C4   C  CH2   0  -0.425  59.9897   2.3310  18.8222
 OQ5  C5   C  CH2   0  -0.436  59.9303   3.6126  19.6528
 OQ5  C6   C  CH2   0  -0.420  58.8115   3.6371  20.6877
 OQ5  C17  C  CH2   0  -0.441  50.4375   0.3174  18.9995
 OQ5  O18  O  O     0  -0.497  62.9727   0.8377  22.9550
 OQ5  N20  N  NH1   0  -0.651  63.5200  -1.2641  22.3586
 OQ5  C23  C  CH2   0  -0.592  65.1861  -1.8863  25.7522
 OQ5  C25  C  C     0   0.548  65.6500  -2.3179  22.7199
 OQ5  O26  O  OH1   0  -0.578  66.8631  -2.0333  23.1608
 OQ5  O27  O  O     0  -0.431  65.3954  -3.2303  21.9758
 OQ5  N28  N  NH1   0  -0.619  64.1235  -1.0525  27.7432
 OQ5  O29  O  O     0  -0.486  64.5045  -3.2781  27.5843
 OQ5  O32  O  O2    0  -0.495  64.8297   0.8677  29.6935
 OQ5  O35  O  O2    0  -0.495  67.1874   3.4158  30.5125
 OQ5  C36  C  CH2   0  -0.230  67.4458   4.7388  30.1426
 OQ5  C37  C  C     0   0.488  68.8887   5.1056  30.4333
 OQ5  O38  O  O     0  -0.515  69.2367   6.2804  30.4335
 OQ5  N39  N  NH1   0  -0.629  69.7190   4.0845  30.6454
 OQ5  C40  C  CH2   0  -0.286  71.1210   4.2784  30.9463
 OQ5  C41  C  CH2   0  -0.202  71.7973   2.9522  31.2029
 OQ5  O42  O  O2    0  -0.492  71.2091   2.3509  32.3347
 OQ5  C43  C  CH2   0  -0.208  71.3106   0.9472  32.4065
 OQ5  C44  C  CH2   0  -0.188  70.0175   0.2745  31.9788
 OQ5  O45  O  O2    0  -0.477  69.6285   0.5752  30.6545
 OQ5  C46  C  CH2   0  -0.289  70.3634  -0.1128  29.6704
 OQ5  C47  C  C     0   0.526  69.9150   0.4370  28.3232
 OQ5  O48  O  O     0  -0.494  70.5385   1.3601  27.8157
 OQ5  N49  N  NT    0  -0.426  68.8308  -0.1140  27.7464
 OQ5  C50  C  CH2   0  -0.550  49.2075   0.3063  19.9151
 OQ5  C51  C  C     0   0.531  47.9172   0.2350  19.1493
 OQ5  O52  O  O     0  -0.449  47.1313  -0.6802  19.1931
 OQ5  O53  O  OH1   0  -0.593  47.7259   1.3106  18.3898
 OQ5  C54  C  CH2   0  -0.323  68.3808   0.3784  26.4538
 OQ5  C55  C  CH2   0  -0.356  68.0151  -1.1555  28.3513
 OQ5  C56  C  CH3   0  -0.667  67.3457   1.4859  26.5724
 OQ5  C57  C  CH3   0  -0.648  68.3416  -2.5477  27.8374
 OQ5  H1   H  HCH2  0   0.267  60.7142  -0.4733  21.8542
 OQ5  H2   H  HCH2  0   0.250  61.7661  -1.0496  20.5797
 OQ5  H3   H  HCH2  0   0.223  62.2956   1.3082  19.9374
 OQ5  H4   H  HCH2  0   0.229  61.3124   1.8944  21.2625
 OQ5  H5   H  HCH2  0   0.215  59.8363   4.9434  22.0376
 OQ5  H6   H  HCH2  0   0.205  58.7536   5.7789  20.9467
 OQ5  H7   H  HCH2  0   0.215  57.9961   5.6958  23.3729
 OQ5  H8   H  HCH2  0   0.211  57.8427   3.9622  23.2265
 OQ5  H9   H  HCH2  0   0.215  56.1400   4.3372  21.3685
 OQ5  H10  H  HCH2  0   0.217  56.3105   6.0550  21.6123
 OQ5  H11  H  HCH2  0   0.220  54.3221   5.3013  22.7706
 OQ5  H12  H  HCH2  0   0.217  55.4889   5.8372  23.9495
 OQ5  H13  H  HCH2  0   0.218  54.3716   3.7828  24.6844
 OQ5  H14  H  HCH2  0   0.219  56.0916   3.5394  24.5291
 OQ5  H15  H  HCH2  0   0.218  54.8977   1.6043  23.6677
 OQ5  H16  H  HCH2  0   0.207  55.7768   2.3660  22.3665
 OQ5  H17  H  HCH2  0   0.213  53.6645   3.4801  21.5939
 OQ5  H18  H  HCH2  0   0.205  52.8012   2.7572  22.9347
 OQ5  H19  H  HCH2  0   0.207  53.3703   0.4733  22.0216
 OQ5  H20  H  HCH2  0   0.207  54.1704   1.2396  20.6641
 OQ5  H21  H  HCH2  0   0.209  52.0070   2.3575  20.0392
 OQ5  H22  H  HCH2  0   0.215  51.2289   1.5715  21.3965
 OQ5  H23  H  HCH2  0   0.214  51.7555  -0.6689  20.3882
 OQ5  H24  H  HCH2  0   0.226  52.5662   0.1275  19.0571
 OQ5  H25  H  HCH2  0   0.214  59.2903   0.8629  20.2453
 OQ5  H26  H  HCH2  0   0.224  60.2554   0.2030  18.9480
 OQ5  H27  H  HCH1  0   0.287  65.0505  -0.3953  23.4340
 OQ5  H28  H  HCH2  0   0.269  63.2921  -1.2360  24.9587
 OQ5  H29  H  HCH2  0   0.260  63.6912  -2.8954  24.5507
 OQ5  H30  H  HCH2  0   0.257  62.6389  -0.4536  29.0648
 OQ5  H31  H  HCH2  0   0.261  63.3064  -2.0499  29.3684
 OQ5  H32  H  HCH2  0   0.223  64.0915  -0.4815  31.0850
 OQ5  H33  H  HCH2  0   0.204  65.4443  -1.0668  30.1088
 OQ5  H34  H  HCH2  0   0.215  65.7807   1.3591  31.4700
 OQ5  H35  H  HCH2  0   0.221  66.8558   0.9249  30.1348
 OQ5  H36  H  HCH2  0   0.210  66.0140   2.9658  28.8716
 OQ5  H37  H  HCH2  0   0.216  65.1239   3.4427  30.3238
 OQ5  H38  H  HCH2  0   0.217  59.0729   2.2415  18.2309
 OQ5  H39  H  HCH2  0   0.217  60.8074   2.4190  18.1000
 OQ5  H40  H  HCH2  0   0.221  59.8118   4.4655  18.9776
 OQ5  H41  H  HCH2  0   0.210  60.8901   3.7676  20.1568
 OQ5  H42  H  HCH2  0   0.212  57.8464   3.5599  20.1758
 OQ5  H43  H  HCH2  0   0.210  58.8795   2.7558  21.3343
 OQ5  H44  H  HCH2  0   0.240  50.3805  -0.5327  18.3146
 OQ5  H45  H  HCH2  0   0.231  50.4337   1.2181  18.3807
 OQ5  H46  H  HNH1  0   0.402  63.2784  -2.0724  21.8060
 OQ5  H47  H  HCH2  0   0.275  65.9396  -2.6518  25.5700
 OQ5  H48  H  HCH2  0   0.242  65.6980  -0.9195  25.7452
 OQ5  H49  H  HOH1  0   0.488  67.5036  -2.6879  22.8411
 OQ5  H50  H  HNH1  0   0.399  64.2426  -0.1604  27.2922
 OQ5  H51  H  HCH2  0   0.240  67.2791   4.8969  29.0670
 OQ5  H52  H  HCH2  0   0.241  66.7981   5.4486  30.6716
 OQ5  H53  H  HNH1  0   0.403  69.3488   3.1450  30.6222
 OQ5  H54  H  HCH2  0   0.243  71.2317   4.9336  31.8144
 OQ5  H55  H  HCH2  0   0.244  71.6321   4.7665  30.1124
 OQ5  H56  H  HCH2  0   0.228  72.8677   3.1313  31.3623
 OQ5  H57  H  HCH2  0   0.222  71.7078   2.3247  30.3090
 OQ5  H58  H  HCH2  0   0.241  71.4995   0.6673  33.4471
 OQ5  H59  H  HCH2  0   0.221  72.1656   0.5780  31.8279
 OQ5  H60  H  HCH2  0   0.242  69.2010   0.6186  32.6167
 OQ5  H61  H  HCH2  0   0.216  70.1165  -0.8094  32.1244
 OQ5  H62  H  HCH2  0   0.243  70.2269  -1.1974  29.7607
 OQ5  H63  H  HCH2  0   0.247  71.4388   0.0784  29.7450
 OQ5  H64  H  HCH2  0   0.270  49.1924   1.2067  20.5348
 OQ5  H65  H  HCH2  0   0.256  49.2521  -0.5513  20.5875
 OQ5  H66  H  HOH1  0   0.479  46.8942   1.2265  17.9000
 OQ5  H67  H  HCH2  0   0.262  69.2394   0.7268  25.8831
 OQ5  H68  H  HCH2  0   0.236  67.9687  -0.4677  25.8983
 OQ5  H69  H  HCH2  0   0.243  66.9704  -0.9139  28.1420
 OQ5  H70  H  HCH2  0   0.273  68.0999  -1.1181  29.4350
 OQ5  H71  H  HCH3  0   0.241  67.0080   1.7978  25.5839
 OQ5  H72  H  HCH3  0   0.214  66.4674   1.1633  27.1357
 OQ5  H73  H  HCH3  0   0.240  67.7614   2.3569  27.0777
 OQ5  H74  H  HCH3  0   0.238  67.6709  -3.2802  28.2864
 OQ5  H75  H  HCH3  0   0.228  68.2262  -2.6127  26.7547
 OQ5  H76  H  HCH3  0   0.236  69.3659  -2.8295  28.0841

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  double  1.207  0.020  1.207
 OQ5  C51  O53  single  1.331  0.020  1.331
 OQ5  C51  C50  single  1.502  0.020  1.502
 OQ5  C50  C17  single  1.533  0.020  1.533
 OQ5  C17  C16  single  1.526  0.020  1.526
 OQ5  C16  C15  single  1.524  0.020  1.524
 OQ5  C15  C14  single  1.524  0.020  1.524
 OQ5  C14  C13  single  1.523  0.020  1.523
 OQ5  C13  C12  single  1.524  0.020  1.524
 OQ5  C12  C11  single  1.527  0.020  1.527
 OQ5  C11  C10  single  1.530  0.020  1.530
 OQ5  C9   C10  single  1.527  0.020  1.527
 OQ5  C9   C8   single  1.525  0.020  1.525
 OQ5  C6   C5   single  1.524  0.020  1.524
 OQ5  C6   C7   single  1.526  0.020  1.526
 OQ5  C8   C7   single  1.526  0.020  1.526
 OQ5  C5   C4   single  1.528  0.020  1.528
 OQ5  C4   C19  single  1.529  0.020  1.529
 OQ5  O27  C25  double  1.205  0.020  1.205
 OQ5  C19  C3   single  1.524  0.020  1.524
 OQ5  C3   C2   single  1.524  0.020  1.524
 OQ5  C25  O26  single  1.322  0.020  1.322
 OQ5  C25  C21  single  1.516  0.020  1.516
 OQ5  C2   C1   single  1.512  0.020  1.512
 OQ5  N20  C21  single  1.440  0.020  1.440
 OQ5  N20  C1   single  1.348  0.020  1.348
 OQ5  C21  C22  single  1.540  0.020  1.540
 OQ5  C1   O18  double  1.223  0.020  1.223
 OQ5  C57  C55  single  1.520  0.020  1.520
 OQ5  C22  C23  single  1.529  0.020  1.529
 OQ5  C23  C24  single  1.516  0.020  1.516
 OQ5  C54  N49  single  1.455  0.020  1.455
 OQ5  C54  C56  single  1.520  0.020  1.520
 OQ5  O29  C24  double  1.222  0.020  1.222
 OQ5  C55  N49  single  1.455  0.020  1.455
 OQ5  N49  C47  single  1.346  0.020  1.346
 OQ5  C24  N28  single  1.345  0.020  1.345
 OQ5  C47  O48  double  1.224  0.020  1.224
 OQ5  C47  C46  single  1.523  0.020  1.523
 OQ5  C46  O45  single  1.408  0.020  1.408
 OQ5  N28  C30  single  1.444  0.020  1.444
 OQ5  O45  C44  single  1.413  0.020  1.413
 OQ5  C30  C31  single  1.515  0.020  1.515
 OQ5  C44  C43  single  1.519  0.020  1.519
 OQ5  C31  O32  single  1.406  0.020  1.406
 OQ5  C43  O42  single  1.409  0.020  1.409
 OQ5  O32  C33  single  1.405  0.020  1.405
 OQ5  C33  C34  single  1.516  0.020  1.516
 OQ5  O42  C41  single  1.410  0.020  1.410
 OQ5  C41  C40  single  1.511  0.020  1.511
 OQ5  C34  O35  single  1.406  0.020  1.406
 OQ5  O35  C36  single  1.398  0.020  1.398
 OQ5  C40  N39  single  1.447  0.020  1.447
 OQ5  N39  C37  single  1.333  0.020  1.333
 OQ5  C36  C37  single  1.517  0.020  1.517
 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  O26  H49  single  0.850  0.020  0.980
 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  O53  H66  single  0.850  0.020  0.980
 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  122.28  3.000
 OQ5  O18  C1   C2   122.38  3.000
 OQ5  N20  C1   C2   115.34  3.000
 OQ5  H2   C2   H1   106.20  3.000
 OQ5  H2   C2   C3   110.51  3.000
 OQ5  H1   C2   C3   109.54  3.000
 OQ5  H2   C2   C1   110.78  3.000
 OQ5  H1   C2   C1   107.08  3.000
 OQ5  C3   C2   C1   112.47  3.000
 OQ5  H4   C3   H3   106.43  3.000
 OQ5  H4   C3   C19  109.82  3.000
 OQ5  H3   C3   C19  109.47  3.000
 OQ5  H4   C3   C2   109.01  3.000
 OQ5  H3   C3   C2   109.47  3.000
 OQ5  C19  C3   C2   112.46  3.000
 OQ5  H6   C7   H5   105.96  3.000
 OQ5  H6   C7   C6   109.73  3.000
 OQ5  H5   C7   C6   108.36  3.000
 OQ5  H6   C7   C8   109.67  3.000
 OQ5  H5   C7   C8   109.06  3.000
 OQ5  C6   C7   C8   113.74  3.000
 OQ5  H8   C8   H7   105.75  3.000
 OQ5  H8   C8   C9   110.06  3.000
 OQ5  H7   C8   C9   108.48  3.000
 OQ5  H8   C8   C7   108.78  3.000
 OQ5  H7   C8   C7   109.51  3.000
 OQ5  C9   C8   C7   113.94  3.000
 OQ5  H10  C9   H9   105.60  3.000
 OQ5  H10  C9   C10  109.08  3.000
 OQ5  H9   C9   C10  109.51  3.000
 OQ5  H10  C9   C8   108.63  3.000
 OQ5  H9   C9   C8   109.92  3.000
 OQ5  C10  C9   C8   113.77  3.000
 OQ5  H12  C10  H11  105.59  3.000
 OQ5  H12  C10  C11  108.63  3.000
 OQ5  H11  C10  C11  109.45  3.000
 OQ5  H12  C10  C9   109.25  3.000
 OQ5  H11  C10  C9   109.02  3.000
 OQ5  C11  C10  C9   114.53  3.000
 OQ5  H14  C11  H13  105.68  3.000
 OQ5  H14  C11  C12  108.93  3.000
 OQ5  H13  C11  C12  109.02  3.000
 OQ5  H14  C11  C10  109.47  3.000
 OQ5  H13  C11  C10  108.59  3.000
 OQ5  C12  C11  C10  114.76  3.000
 OQ5  H16  C12  H15  105.65  3.000
 OQ5  H16  C12  C13  109.58  3.000
 OQ5  H15  C12  C13  108.93  3.000
 OQ5  H16  C12  C11  109.95  3.000
 OQ5  H15  C12  C11  108.72  3.000
 OQ5  C13  C12  C11  113.69  3.000
 OQ5  H18  C13  H17  106.08  3.000
 OQ5  H18  C13  C14  109.28  3.000
 OQ5  H17  C13  C14  108.75  3.000
 OQ5  H18  C13  C12  108.87  3.000
 OQ5  H17  C13  C12  109.99  3.000
 OQ5  C14  C13  C12  113.59  3.000
 OQ5  H20  C14  H19  106.18  3.000
 OQ5  H20  C14  C15  109.53  3.000
 OQ5  H19  C14  C15  109.28  3.000
 OQ5  H20  C14  C13  109.38  3.000
 OQ5  H19  C14  C13  109.61  3.000
 OQ5  C15  C14  C13  112.65  3.000
 OQ5  H22  C15  H21  106.11  3.000
 OQ5  H22  C15  C16  110.16  3.000
 OQ5  H21  C15  C16  109.20  3.000
 OQ5  H22  C15  C14  108.53  3.000
 OQ5  H21  C15  C14  109.38  3.000
 OQ5  C16  C15  C14  113.20  3.000
 OQ5  H24  C16  H23  106.12  3.000
 OQ5  H24  C16  C17  108.21  3.000
 OQ5  H23  C16  C17  109.37  3.000
 OQ5  H24  C16  C15  108.97  3.000
 OQ5  H23  C16  C15  109.64  3.000
 OQ5  C17  C16  C15  114.20  3.000
 OQ5  H26  C19  H25  105.85  3.000
 OQ5  H26  C19  C4   108.85  3.000
 OQ5  H25  C19  C4   109.82  3.000
 OQ5  H26  C19  C3   109.47  3.000
 OQ5  H25  C19  C3   109.19  3.000
 OQ5  C4   C19  C3   113.38  3.000
 OQ5  H27  C21  C25  108.96  3.000
 OQ5  H27  C21  N20  108.29  3.000
 OQ5  C25  C21  N20  108.78  3.000
 OQ5  H27  C21  C22  108.64  3.000
 OQ5  N20  C21  C22  111.35  3.000
 OQ5  C25  C21  C22  110.76  3.000
 OQ5  H29  C22  H28  106.92  3.000
 OQ5  H29  C22  C23  110.39  3.000
 OQ5  H28  C22  C23  109.40  3.000
 OQ5  H29  C22  C21  109.63  3.000
 OQ5  H28  C22  C21  106.32  3.000
 OQ5  C23  C22  C21  113.88  3.000
 OQ5  O29  C24  N28  123.61  3.000
 OQ5  N28  C24  C23  114.31  3.000
 OQ5  O29  C24  C23  122.06  3.000
 OQ5  H31  C30  H30  107.37  3.000
 OQ5  H31  C30  N28  109.20  3.000
 OQ5  H30  C30  N28  109.08  3.000
 OQ5  H31  C30  C31  109.32  3.000
 OQ5  H30  C30  C31  110.13  3.000
 OQ5  N28  C30  C31  111.63  3.000
 OQ5  H33  C31  H32  107.23  3.000
 OQ5  H33  C31  O32  111.05  3.000
 OQ5  H32  C31  O32  111.22  3.000
 OQ5  H33  C31  C30  109.41  3.000
 OQ5  H32  C31  C30  109.75  3.000
 OQ5  O32  C31  C30  108.17  3.000
 OQ5  H35  C33  H34  107.21  3.000
 OQ5  H35  C33  O32  111.31  3.000
 OQ5  H34  C33  O32  111.27  3.000
 OQ5  H35  C33  C34  109.55  3.000
 OQ5  H34  C33  C34  110.17  3.000
 OQ5  O32  C33  C34  107.34  3.000
 OQ5  H37  C34  H36  107.31  3.000
 OQ5  H37  C34  O35  111.13  3.000
 OQ5  H36  C34  O35  110.65  3.000
 OQ5  H37  C34  C33  110.35  3.000
 OQ5  H36  C34  C33  109.87  3.000
 OQ5  O35  C34  C33  107.54  3.000
 OQ5  H39  C4   H38  106.02  3.000
 OQ5  H39  C4   C5   108.67  3.000
 OQ5  H38  C4   C5   109.24  3.000
 OQ5  H39  C4   C19  109.00  3.000
 OQ5  H38  C4   C19  108.85  3.000
 OQ5  C5   C4   C19  114.70  3.000
 OQ5  H41  C5   H40  105.57  3.000
 OQ5  H41  C5   C6   109.19  3.000
 OQ5  H40  C5   C6   109.08  3.000
 OQ5  H41  C5   C4   109.56  3.000
 OQ5  H40  C5   C4   108.81  3.000
 OQ5  C6   C5   C4   114.27  3.000
 OQ5  H43  C6   H42  105.90  3.000
 OQ5  H43  C6   C5   110.02  3.000
 OQ5  H42  C6   C5   109.17  3.000
 OQ5  H43  C6   C7   108.29  3.000
 OQ5  H42  C6   C7   110.42  3.000
 OQ5  C5   C6   C7   112.80  3.000
 OQ5  H45  C17  H44  106.62  3.000
 OQ5  H45  C17  C50  109.96  3.000
 OQ5  H44  C17  C50  109.06  3.000
 OQ5  H45  C17  C16  109.46  3.000
 OQ5  H44  C17  C16  108.90  3.000
 OQ5  C50  C17  C16  112.65  3.000
 OQ5  H46  N20  C21  118.14  3.000
 OQ5  H46  N20  C1   119.32  3.000
 OQ5  C21  N20  C1   122.33  3.000
 OQ5  H48  C23  H47  107.23  3.000
 OQ5  H48  C23  C24  110.30  3.000
 OQ5  H47  C23  C24  107.65  3.000
 OQ5  H48  C23  C22  109.16  3.000
 OQ5  H47  C23  C22  111.30  3.000
 OQ5  C24  C23  C22  111.12  3.000
 OQ5  O27  C25  O26  124.27  3.000
 OQ5  O26  C25  C21  111.86  3.000
 OQ5  O27  C25  C21  123.84  3.000
 OQ5  H49  O26  C25  110.53  3.000
 OQ5  H50  N28  C30  116.59  3.000
 OQ5  H50  N28  C24  118.37  3.000
 OQ5  C30  N28  C24  124.84  3.000
 OQ5  C33  O32  C31  113.93  3.000
 OQ5  C36  O35  C34  114.01  3.000
 OQ5  H52  C36  H51  106.81  3.000
 OQ5  H52  C36  C37  108.23  3.000
 OQ5  H51  C36  C37  107.27  3.000
 OQ5  H52  C36  O35  112.06  3.000
 OQ5  H51  C36  O35  111.52  3.000
 OQ5  C37  C36  O35  110.73  3.000
 OQ5  N39  C37  O38  123.88  3.000
 OQ5  O38  C37  C36  120.13  3.000
 OQ5  N39  C37  C36  115.96  3.000
 OQ5  H53  N39  C40  118.98  3.000
 OQ5  H53  N39  C37  118.72  3.000
 OQ5  C40  N39  C37  122.27  3.000
 OQ5  H55  C40  H54  106.91  3.000
 OQ5  H55  C40  C41  108.20  3.000
 OQ5  H54  C40  C41  110.24  3.000
 OQ5  H55  C40  N39  110.75  3.000
 OQ5  H54  C40  N39  110.09  3.000
 OQ5  C41  C40  N39  110.58  3.000
 OQ5  H57  C41  H56  106.96  3.000
 OQ5  H57  C41  O42  112.12  3.000
 OQ5  H56  C41  O42  111.10  3.000
 OQ5  H57  C41  C40  109.12  3.000
 OQ5  H56  C41  C40  108.56  3.000
 OQ5  O42  C41  C40  108.90  3.000
 OQ5  C43  O42  C41  115.82  3.000
 OQ5  H59  C43  H58  106.33  3.000
 OQ5  H59  C43  C44  111.48  3.000
 OQ5  H58  C43  C44  107.55  3.000
 OQ5  H59  C43  O42  111.39  3.000
 OQ5  H58  C43  O42  108.40  3.000
 OQ5  C44  C43  O42  111.44  3.000
 OQ5  H61  C44  H60  107.52  3.000
 OQ5  H61  C44  O45  111.05  3.000
 OQ5  H60  C44  O45  105.95  3.000
 OQ5  H61  C44  C43  108.85  3.000
 OQ5  H60  C44  C43  109.42  3.000
 OQ5  O45  C44  C43  113.83  3.000
 OQ5  C46  O45  C44  114.05  3.000
 OQ5  H63  C46  H62  106.81  3.000
 OQ5  H63  C46  C47  106.65  3.000
 OQ5  H62  C46  C47  113.16  3.000
 OQ5  H63  C46  O45  112.32  3.000
 OQ5  H62  C46  O45  111.15  3.000
 OQ5  C47  C46  O45  106.76  3.000
 OQ5  N49  C47  O48  122.77  3.000
 OQ5  O48  C47  C46  119.29  3.000
 OQ5  N49  C47  C46  117.94  3.000
 OQ5  C55  N49  C54  116.00  3.000
 OQ5  C55  N49  C47  124.51  3.000
 OQ5  C54  N49  C47  119.43  3.000
 OQ5  H65  C50  H64  107.38  3.000
 OQ5  H65  C50  C51  108.19  3.000
 OQ5  H64  C50  C51  108.43  3.000
 OQ5  H65  C50  C17  109.94  3.000
 OQ5  H64  C50  C17  110.09  3.000
 OQ5  C51  C50  C17  112.64  3.000
 OQ5  O53  C51  O52  122.68  3.000
 OQ5  O53  C51  C50  112.10  3.000
 OQ5  O52  C51  C50  125.22  3.000
 OQ5  H66  O53  C51  109.99  3.000
 OQ5  H68  C54  H67  106.19  3.000
 OQ5  H68  C54  C56  110.30  3.000
 OQ5  H67  C54  C56  110.18  3.000
 OQ5  H68  C54  N49  107.83  3.000
 OQ5  H67  C54  N49  109.28  3.000
 OQ5  C56  C54  N49  112.82  3.000
 OQ5  H70  C55  H69  104.95  3.000
 OQ5  H70  C55  C57  110.59  3.000
 OQ5  H69  C55  C57  110.08  3.000
 OQ5  H70  C55  N49  110.25  3.000
 OQ5  H69  C55  N49  107.35  3.000
 OQ5  C57  C55  N49  113.25  3.000
 OQ5  H73  C56  H72  107.68  3.000
 OQ5  H73  C56  H71  108.06  3.000
 OQ5  H72  C56  H71  107.64  3.000
 OQ5  H73  C56  C54  111.02  3.000
 OQ5  H72  C56  C54  111.88  3.000
 OQ5  H71  C56  C54  110.40  3.000
 OQ5  H76  C57  H75  107.97  3.000
 OQ5  H76  C57  H74  108.13  3.000
 OQ5  H75  C57  H74  107.68  3.000
 OQ5  H76  C57  C55  111.23  3.000
 OQ5  H75  C57  C55  111.56  3.000
 OQ5  H74  C57  C55  110.13  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  CONST_14  H49  O26  C25  C21   180.00   0.0  0
 OQ5  CONST_15  H66  O53  C51  C50   180.00   0.0  0
 OQ5  Var_01    C19  C3   C2   C1   -174.82  30.0  2
 OQ5  Var_02    C4   C19  C3   C2   -177.06  30.0  1
 OQ5  Var_03    C5   C4   C19  C3    -55.31  30.0  2
 OQ5  Var_04    N20  C1   C2   C3   -141.55  30.0  3
 OQ5  Var_05    C4   C5   C6   C7    175.57  30.0  3
 OQ5  Var_06    C10  C9   C8   C7    177.73  30.0  1
 OQ5  Var_07    C11  C10  C9   C8    -62.90  30.0  3
 OQ5  Var_08    C5   C6   C7   C8   -177.18  30.0  2
 OQ5  Var_09    C12  C11  C10  C9    -56.37  30.0  1
 OQ5  Var_10    C6   C7   C8   C9    -70.34  30.0  3
 OQ5  Var_11    C13  C12  C11  C10   -60.08  30.0  2
 OQ5  Var_12    C14  C13  C12  C11  -177.52  30.0  1
 OQ5  Var_13    C15  C14  C13  C12   176.81  30.0  2
 OQ5  Var_14    C16  C15  C14  C13   178.83  30.0  1
 OQ5  Var_15    C17  C16  C15  C14  -178.34  30.0  2
 OQ5  Var_16    C50  C17  C16  C15   -65.36  30.0  1
 OQ5  Var_17    C51  C50  C17  C16  -173.89  30.0  2
 OQ5  Var_18    C6   C5   C4   C19   -58.86  30.0  1
 OQ5  Var_19    C24  C23  C22  C21   169.53  30.0  3
 OQ5  Var_20    O29  C24  C23  C22    92.31  30.0  3
 OQ5  Var_21    C31  C30  N28  C24   104.73  30.0  3
 OQ5  Var_22    C34  C33  O32  C31  -173.78  30.0  3
 OQ5  Var_23    C37  C36  O35  C34  -164.21  30.0  3
 OQ5  Var_24    O52  C51  C50  C17   115.74  30.0  2
 OQ5  Var_25    O32  C31  C30  N28    60.25  30.0  3
 OQ5  Var_26    O35  C34  C33  O32  -172.33  30.0  3
 OQ5  Var_27    N39  C37  C36  O35    16.34  30.0  3
 OQ5  Var_28    C41  C40  N39  C37   177.27  30.0  1
 OQ5  Var_29    O42  C41  C40  N39   -62.55  30.0  1
 OQ5  Var_30    C44  C43  O42  C41  -100.92  30.0  1
 OQ5  Var_31    O45  C44  C43  O42    59.88  30.0  2
 OQ5  Var_32    C47  C46  O45  C44  -174.21  30.0  2
 OQ5  Var_33    N49  C47  C46  O45   -86.21  30.0  1
 OQ5  Var_34    C56  C54  N49  C47   -91.86  30.0  2
 OQ5  Var_35    C57  C55  N49  C47   -99.37  30.0  2
 OQ5  Var_36    H32  C31  O32  C33    71.39  30.0  3
 OQ5  Var_37    H71  C56  C54  N49  -177.79  30.0  3
 OQ5  Var_38    H74  C57  C55  N49  -177.27  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-2  H66  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
 OQ5  plan-6  H49  0.020

