# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:32:53 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: ~{N}-[2-[2-[2-[2-[2-[2-[(1-methylquinolin-4-yl)methyl]-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n]1c(Cc2cc[n](C)c3ccccc23)sc4ccccc14
#
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
 OXV  OXV  ~{N}-[2-[2-[2-[2-[2-[2-[(1-methylquinolin-4-yl)methyl]-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide  ligand  87  43  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OXV
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
 OXV  C11  C  CH2   0  -0.176   7.4075   -0.5171  -21.6495
 OXV  C12  C  CH2   0  -0.153   7.8676   -1.8595  -22.2061
 OXV  C01  C  CH3   0  -0.642   2.5710    6.8840  -20.5323
 OXV  C02  C  CH2   0  -0.408   3.8988    6.2867  -20.9772
 OXV  C03  C  CH2   0  -0.440   4.9415    6.3004  -19.8665
 OXV  C04  C  CH2   0  -0.560   6.2872    5.7088  -20.2790
 OXV  C05  C  C     0   0.404   6.1824    4.2249  -20.5626
 OXV  C08  C  CH2   0  -0.249   6.7143    2.4500  -22.1906
 OXV  C09  C  CH2   0  -0.191   8.0157    1.7735  -21.7532
 OXV  C14  C  CH2   0  -0.153   7.2352   -4.1314  -22.1916
 OXV  C15  C  CH2   0  -0.167   6.4138   -5.1049  -21.3596
 OXV  C17  C  CH2   0  -0.227   7.0222   -7.4110  -21.5772
 OXV  C18  C  CH2   0  -0.247   8.4293   -7.4127  -22.1493
 OXV  C20  C  C     0   0.567   8.8340   -8.3808  -24.3744
 OXV  C22  C  CH2   0  -0.490   8.6960   -8.1065  -25.8744
 OXV  C24  C  CR5   0   0.104   9.8943   -9.9719  -26.8541
 OXV  C26  C  CR56  0  -0.041   7.9554  -11.3282  -27.4687
 OXV  C27  C  CR56  0   0.494   7.6210  -10.0988  -26.9023
 OXV  C28  C  CR16  0  -0.451   6.2955   -9.7414  -26.6968
 OXV  C29  C  CR16  0  -0.308   5.3253  -10.6479  -27.0823
 OXV  C30  C  CR16  0  -0.173   5.6609  -11.8785  -27.6526
 OXV  C31  C  CR16  0  -0.384   6.9816  -12.2357  -27.8526
 OXV  C32  C  CH2   0  -0.607  11.2719   -9.4741  -26.6140
 OXV  C33  C  CR6   0   0.129  12.2062  -10.0097  -27.6411
 OXV  C34  C  CR16  0  -0.443  13.3228  -10.8211  -27.2543
 OXV  C35  C  CR16  0  -0.134  14.1553  -11.3381  -28.1687
 OXV  C38  C  CR66  0   0.323  13.0557  -10.1532  -29.9395
 OXV  C39  C  CR66  0   0.005  12.1196   -9.6037  -28.9875
 OXV  C40  C  CR16  0  -0.363  11.1787   -8.6684  -29.4969
 OXV  C41  C  CR16  0  -0.298  11.1734   -8.2639  -30.8450
 OXV  C42  C  CR16  0  -0.294  12.1048   -8.7583  -31.7350
 OXV  C43  C  CR16  0  -0.339  13.0592   -9.7097  -31.2526
 OXV  N07  N  NH1   0  -0.759   6.6635    3.8247  -21.7522
 OXV  N19  N  NH1   0  -0.665   8.4043   -7.3882  -23.5992
 OXV  N23  N  NR5   0  -0.450   8.7598   -9.3576  -26.5947
 OXV  N36  N  NR6   0  -0.584  13.9307  -11.1549  -29.5018
 OXV  O06  O  O     0  -0.131   5.6718    3.4624  -19.7604
 OXV  O10  O  O2    0  -0.485   8.1606    0.4814  -22.2870
 OXV  O13  O  O2    0  -0.535   7.1301   -2.8815  -21.5690
 OXV  O16  O  O2    0  -0.400   6.2394   -6.3346  -22.0273
 OXV  O21  O  O     0  -0.459   9.3399   -9.4196  -23.9897
 OXV  S25  S  S2    0   0.292   9.6735  -11.4793  -27.6169
 OXV  H1   H  HCH2  0   0.214   6.3335   -0.4012  -21.8415
 OXV  H2   H  HCH2  0   0.204   7.5482   -0.4916  -20.5613
 OXV  H3   H  HCH2  0   0.158   8.9453   -1.9891  -22.0432
 OXV  H4   H  HCH2  0   0.237   7.6960   -1.8831  -23.2899
 OXV  H5   H  HCH3  0   0.261   1.8350    6.8621  -21.3359
 OXV  H6   H  HCH3  0   0.174   2.1557    6.3298  -19.6888
 OXV  H7   H  HCH3  0   0.200   2.6867    7.9226  -20.2182
 OXV  H8   H  HCH2  0   0.183   4.2809    6.8370  -21.8427
 OXV  H9   H  HCH2  0   0.190   3.7309    5.2611  -21.3201
 OXV  H10  H  HCH2  0   0.255   4.5626    5.7560  -18.9975
 OXV  H11  H  HCH2  0   0.262   5.1055    7.3280  -19.5332
 OXV  H12  H  HCH2  0   0.243   7.0041    5.8363  -19.4631
 OXV  H13  H  HCH2  0   0.242   6.6940    6.2521  -21.1357
 OXV  H14  H  HCH2  0   0.187   6.6449    2.4367  -23.2784
 OXV  H15  H  HCH2  0   0.239   5.8437    1.9209  -21.8034
 OXV  H16  H  HCH2  0   0.222   8.0752    1.7586  -20.6570
 OXV  H17  H  HCH2  0   0.203   8.8624    2.3572  -22.1190
 OXV  H18  H  HCH2  0   0.174   6.8405   -4.0970  -23.2177
 OXV  H19  H  HCH2  0   0.237   8.2852   -4.4598  -22.2599
 OXV  H20  H  HCH2  0   0.095   5.4222   -4.6747  -21.1919
 OXV  H21  H  HCH2  0   0.163   6.8773   -5.2452  -20.3761
 OXV  H22  H  HCH2  0   0.274   6.5092   -8.3211  -21.8962
 OXV  H23  H  HCH2  0   0.252   7.0801   -7.4327  -20.4794
 OXV  H24  H  HCH2  0   0.297   8.9434   -8.3129  -21.8199
 OXV  H25  H  HCH2  0   0.233   9.0103   -6.5624  -21.7833
 OXV  H26  H  HCH2  0   0.300   9.5095   -7.4526  -26.1934
 OXV  H27  H  HCH2  0   0.235   7.7780   -7.5896  -26.1455
 OXV  H28  H  HCR6  0   0.265   6.0084   -8.7979  -26.2563
 OXV  H29  H  HCR6  0   0.291   4.2854  -10.3974  -26.9306
 OXV  H30  H  HCR6  0   0.271   4.8771  -12.5666  -27.9356
 OXV  H31  H  HCR6  0   0.260   7.2460  -13.1967  -28.2708
 OXV  H32  H  HCH2  0   0.305  11.5608   -9.8117  -25.6132
 OXV  H33  H  HCH2  0   0.289  11.2603   -8.3762  -26.5592
 OXV  H34  H  HCR6  0   0.261  13.5153  -11.0130  -26.2050
 OXV  H35  H  HCR6  0   0.265  15.0314  -11.9191  -27.9196
 OXV  H36  H  HCH3  0   0.279  15.3721  -12.5681  -29.9789
 OXV  H37  H  HCH3  0   0.177  14.3012  -12.1559  -31.3103
 OXV  H38  H  HCH3  0   0.299  15.5836  -11.0395  -30.8364
 OXV  H39  H  HCR6  0   0.246  10.4347   -8.2437  -28.8330
 OXV  H40  H  HCR6  0   0.231  10.4281   -7.5479  -31.1747
 OXV  H41  H  HCR6  0   0.250  12.1214   -8.4541  -32.7742
 OXV  H42  H  HCR6  0   0.252  13.7932  -10.1035  -31.9459
 OXV  H43  H  HNH1  0   0.368   7.0747    4.5140  -22.3565
 OXV  H44  H  HNH1  0   0.345   7.9576   -6.5962  -24.0320
 OXV  C37  C  CH3   0  -0.500  14.8381  -11.7465  -30.4503

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
 OXV  C42  C41  aromatic  1.380  0.020  1.380
 OXV  C42  C43  aromatic  1.431  0.020  1.431
 OXV  C41  C40  aromatic  1.408  0.020  1.408
 OXV  C43  C38  aromatic  1.386  0.020  1.386
 OXV  C40  C39  aromatic  1.421  0.020  1.421
 OXV  C38  C39  aromatic  1.444  0.020  1.444
 OXV  C38  N36  aromatic  1.400  0.020  1.400
 OXV  C39  C33  aromatic  1.409  0.020  1.409
 OXV  C37  N36  single    1.440  0.020  1.440
 OXV  N36  C35  aromatic  1.364  0.020  1.364
 OXV  C33  C32  single    1.488  0.020  1.488
 OXV  C33  C34  aromatic  1.433  0.020  1.433
 OXV  C32  C24  single    1.484  0.020  1.484
 OXV  C35  C34  aromatic  1.340  0.020  1.340
 OXV  C24  N23  aromatic  1.316  0.020  1.316
 OXV  C24  S25  aromatic  1.704  0.020  1.704
 OXV  C22  N23  single    1.445  0.020  1.445
 OXV  C22  C20  single    1.531  0.020  1.531
 OXV  N23  C27  aromatic  1.393  0.020  1.393
 OXV  S25  C26  aromatic  1.731  0.020  1.731
 OXV  C27  C26  aromatic  1.394  0.020  1.394
 OXV  C27  C28  aromatic  1.388  0.020  1.388
 OXV  C20  O21  double    1.218  0.020  1.218
 OXV  C20  N19  single    1.331  0.020  1.331
 OXV  C26  C31  aromatic  1.385  0.020  1.385
 OXV  C28  C29  aromatic  1.383  0.020  1.383
 OXV  C31  C30  aromatic  1.383  0.020  1.383
 OXV  N19  C18  single    1.450  0.020  1.450
 OXV  C29  C30  aromatic  1.397  0.020  1.397
 OXV  C18  C17  single    1.519  0.020  1.519
 OXV  O16  C17  single    1.405  0.020  1.405
 OXV  O16  C15  single    1.410  0.020  1.410
 OXV  C12  O13  single    1.412  0.020  1.412
 OXV  C12  C11  single    1.524  0.020  1.524
 OXV  C14  O13  single    1.400  0.020  1.400
 OXV  C14  C15  single    1.521  0.020  1.521
 OXV  O10  C11  single    1.404  0.020  1.404
 OXV  O10  C09  single    1.405  0.020  1.405
 OXV  C09  C08  single    1.531  0.020  1.531
 OXV  C08  N07  single    1.444  0.020  1.444
 OXV  N07  C05  single    1.344  0.020  1.344
 OXV  O06  C05  double    1.219  0.020  1.219
 OXV  C05  C04  single    1.514  0.020  1.514
 OXV  C04  C03  single    1.527  0.020  1.527
 OXV  C02  C03  single    1.524  0.020  1.524
 OXV  C02  C01  single    1.522  0.020  1.522
 OXV  C11  H1   single    0.970  0.020  1.090
 OXV  C11  H2   single    0.970  0.020  1.090
 OXV  C12  H3   single    0.970  0.020  1.090
 OXV  C12  H4   single    0.970  0.020  1.090
 OXV  C01  H5   single    0.970  0.020  1.090
 OXV  C01  H6   single    0.970  0.020  1.090
 OXV  C01  H7   single    0.970  0.020  1.090
 OXV  C02  H8   single    0.970  0.020  1.090
 OXV  C02  H9   single    0.970  0.020  1.090
 OXV  C03  H10  single    0.970  0.020  1.090
 OXV  C03  H11  single    0.970  0.020  1.090
 OXV  C04  H12  single    0.970  0.020  1.090
 OXV  C04  H13  single    0.970  0.020  1.090
 OXV  C08  H14  single    0.970  0.020  1.090
 OXV  C08  H15  single    0.970  0.020  1.090
 OXV  C09  H16  single    0.970  0.020  1.090
 OXV  C09  H17  single    0.970  0.020  1.090
 OXV  C14  H18  single    0.970  0.020  1.090
 OXV  C14  H19  single    0.970  0.020  1.090
 OXV  C15  H20  single    0.970  0.020  1.090
 OXV  C15  H21  single    0.970  0.020  1.090
 OXV  C17  H22  single    0.970  0.020  1.090
 OXV  C17  H23  single    0.970  0.020  1.090
 OXV  C18  H24  single    0.970  0.020  1.090
 OXV  C18  H25  single    0.970  0.020  1.090
 OXV  C22  H26  single    0.970  0.020  1.090
 OXV  C22  H27  single    0.970  0.020  1.090
 OXV  C28  H28  single    0.930  0.020  1.080
 OXV  C29  H29  single    0.930  0.020  1.080
 OXV  C30  H30  single    0.930  0.020  1.080
 OXV  C31  H31  single    0.930  0.020  1.080
 OXV  C32  H32  single    0.970  0.020  1.090
 OXV  C32  H33  single    0.970  0.020  1.090
 OXV  C34  H34  single    0.930  0.020  1.080
 OXV  C35  H35  single    0.930  0.020  1.080
 OXV  C37  H36  single    0.970  0.020  1.090
 OXV  C37  H37  single    0.970  0.020  1.090
 OXV  C37  H38  single    0.970  0.020  1.090
 OXV  C40  H39  single    0.930  0.020  1.080
 OXV  C41  H40  single    0.930  0.020  1.080
 OXV  C42  H41  single    0.930  0.020  1.080
 OXV  C43  H42  single    0.930  0.020  1.080
 OXV  N07  H43  single    0.860  0.020  1.020
 OXV  N19  H44  single    0.860  0.020  1.020

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
 OXV  H2   C11  H1   107.25  3.000
 OXV  H2   C11  O10  111.41  3.000
 OXV  H1   C11  O10  111.75  3.000
 OXV  H2   C11  C12  110.11  3.000
 OXV  H1   C11  C12  108.94  3.000
 OXV  O10  C11  C12  107.38  3.000
 OXV  H4   C12  H3   107.31  3.000
 OXV  H4   C12  O13  110.39  3.000
 OXV  H3   C12  O13  111.12  3.000
 OXV  H4   C12  C11  109.41  3.000
 OXV  H3   C12  C11  110.25  3.000
 OXV  O13  C12  C11  108.36  3.000
 OXV  H7   C01  H6   107.53  3.000
 OXV  H7   C01  H5   107.64  3.000
 OXV  H6   C01  H5   107.62  3.000
 OXV  H7   C01  C02  111.41  3.000
 OXV  H6   C01  C02  111.01  3.000
 OXV  H5   C01  C02  111.45  3.000
 OXV  H9   C02  H8   106.08  3.000
 OXV  H9   C02  C03  109.99  3.000
 OXV  H8   C02  C03  109.45  3.000
 OXV  H9   C02  C01  108.99  3.000
 OXV  H8   C02  C01  109.77  3.000
 OXV  C03  C02  C01  112.36  3.000
 OXV  H11  C03  H10  106.13  3.000
 OXV  H11  C03  C04  108.33  3.000
 OXV  H10  C03  C04  109.11  3.000
 OXV  H11  C03  C02  109.48  3.000
 OXV  H10  C03  C02  109.75  3.000
 OXV  C04  C03  C02  113.75  3.000
 OXV  H13  C04  H12  106.43  3.000
 OXV  H13  C04  C05  111.47  3.000
 OXV  H12  C04  C05  107.42  3.000
 OXV  H13  C04  C03  110.32  3.000
 OXV  H12  C04  C03  109.33  3.000
 OXV  C05  C04  C03  111.67  3.000
 OXV  O06  C05  N07  123.10  3.000
 OXV  O06  C05  C04  121.25  3.000
 OXV  N07  C05  C04  115.64  3.000
 OXV  H15  C08  H14  107.33  3.000
 OXV  H15  C08  N07  109.04  3.000
 OXV  H14  C08  N07  108.20  3.000
 OXV  H15  C08  C09  111.30  3.000
 OXV  H14  C08  C09  109.50  3.000
 OXV  N07  C08  C09  111.34  3.000
 OXV  H17  C09  H16  107.45  3.000
 OXV  H17  C09  O10  106.52  3.000
 OXV  H16  C09  O10  111.17  3.000
 OXV  H17  C09  C08  109.11  3.000
 OXV  H16  C09  C08  109.72  3.000
 OXV  O10  C09  C08  112.67  3.000
 OXV  H19  C14  H18  107.06  3.000
 OXV  H19  C14  O13  111.41  3.000
 OXV  H18  C14  O13  111.09  3.000
 OXV  H19  C14  C15  110.95  3.000
 OXV  H18  C14  C15  109.66  3.000
 OXV  O13  C14  C15  106.71  3.000
 OXV  H21  C15  H20  107.22  3.000
 OXV  H21  C15  O16  111.44  3.000
 OXV  H20  C15  O16  107.67  3.000
 OXV  H21  C15  C14  110.13  3.000
 OXV  H20  C15  C14  108.76  3.000
 OXV  O16  C15  C14  111.46  3.000
 OXV  H23  C17  H22  107.45  3.000
 OXV  H23  C17  O16  111.37  3.000
 OXV  H22  C17  O16  106.45  3.000
 OXV  H23  C17  C18  109.10  3.000
 OXV  H22  C17  C18  108.91  3.000
 OXV  O16  C17  C18  113.35  3.000
 OXV  H25  C18  H24  106.93  3.000
 OXV  H25  C18  N19  109.32  3.000
 OXV  H24  C18  N19  108.96  3.000
 OXV  H25  C18  C17  111.43  3.000
 OXV  H24  C18  C17  108.95  3.000
 OXV  N19  C18  C17  111.13  3.000
 OXV  O21  C20  N19  125.90  3.000
 OXV  N19  C20  C22  114.08  3.000
 OXV  O21  C20  C22  119.99  3.000
 OXV  H27  C22  H26  105.75  3.000
 OXV  H27  C22  N23  108.93  3.000
 OXV  H26  C22  N23  109.88  3.000
 OXV  H27  C22  C20  113.91  3.000
 OXV  H26  C22  C20  109.06  3.000
 OXV  N23  C22  C20  109.22  3.000
 OXV  S25  C24  N23  112.92  3.000
 OXV  S25  C24  C32  119.30  3.000
 OXV  N23  C24  C32  127.71  3.000
 OXV  S25  C26  C31  128.08  3.000
 OXV  C31  C26  C27  121.44  3.000
 OXV  S25  C26  C27  110.47  3.000
 OXV  N23  C27  C28  127.66  3.000
 OXV  C28  C27  C26  121.07  3.000
 OXV  N23  C27  C26  111.27  3.000
 OXV  H28  C28  C29  120.00  3.000
 OXV  H28  C28  C27  122.61  3.000
 OXV  C29  C28  C27  117.39  3.000
 OXV  H29  C29  C30  119.52  3.000
 OXV  H29  C29  C28  118.96  3.000
 OXV  C30  C29  C28  121.51  3.000
 OXV  H30  C30  C31  119.36  3.000
 OXV  H30  C30  C29  119.57  3.000
 OXV  C31  C30  C29  121.06  3.000
 OXV  H31  C31  C30  121.28  3.000
 OXV  H31  C31  C26  121.18  3.000
 OXV  C30  C31  C26  117.52  3.000
 OXV  H33  C32  H32  105.37  3.000
 OXV  H33  C32  C33  113.61  3.000
 OXV  H32  C32  C33  110.75  3.000
 OXV  H33  C32  C24  109.46  3.000
 OXV  H32  C32  C24  106.82  3.000
 OXV  C33  C32  C24  110.51  3.000
 OXV  C39  C33  C34  117.96  3.000
 OXV  C34  C33  C32  120.43  3.000
 OXV  C39  C33  C32  121.15  3.000
 OXV  H34  C34  C35  118.81  3.000
 OXV  H34  C34  C33  119.98  3.000
 OXV  C35  C34  C33  121.20  3.000
 OXV  H35  C35  N36  115.53  3.000
 OXV  H35  C35  C34  123.63  3.000
 OXV  N36  C35  C34  120.84  3.000
 OXV  N36  C38  C43  121.57  3.000
 OXV  N36  C38  C39  118.12  3.000
 OXV  C43  C38  C39  120.30  3.000
 OXV  C40  C39  C38  116.32  3.000
 OXV  C38  C39  C33  118.72  3.000
 OXV  C40  C39  C33  124.95  3.000
 OXV  H39  C40  C41  118.13  3.000
 OXV  H39  C40  C39  119.53  3.000
 OXV  C41  C40  C39  122.34  3.000
 OXV  H40  C41  C42  120.28  3.000
 OXV  H40  C41  C40  118.91  3.000
 OXV  C42  C41  C40  120.81  3.000
 OXV  H41  C42  C43  119.99  3.000
 OXV  H41  C42  C41  121.91  3.000
 OXV  C43  C42  C41  118.09  3.000
 OXV  H42  C43  C42  118.53  3.000
 OXV  H42  C43  C38  119.44  3.000
 OXV  C42  C43  C38  122.02  3.000
 OXV  H43  N07  C08  117.14  3.000
 OXV  H43  N07  C05  118.32  3.000
 OXV  C08  N07  C05  124.39  3.000
 OXV  H44  N19  C20  118.66  3.000
 OXV  H44  N19  C18  116.78  3.000
 OXV  C20  N19  C18  124.34  3.000
 OXV  C27  N23  C24  114.39  3.000
 OXV  C27  N23  C22  122.32  3.000
 OXV  C24  N23  C22  122.71  3.000
 OXV  C38  N36  C37  118.80  3.000
 OXV  C37  N36  C35  119.01  3.000
 OXV  C38  N36  C35  120.29  3.000
 OXV  C09  O10  C11  115.22  3.000
 OXV  C14  O13  C12  113.96  3.000
 OXV  C17  O16  C15  116.59  3.000
 OXV  C26  S25  C24   90.75  3.000
 OXV  H38  C37  H37  107.34  3.000
 OXV  H38  C37  H36  107.79  3.000
 OXV  H37  C37  H36  107.41  3.000
 OXV  H38  C37  N36  113.28  3.000
 OXV  H37  C37  N36  111.26  3.000
 OXV  H36  C37  N36  109.53  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
 OXV  CONST_01  C26  C27  N23  C24     0.00   0.0  0
 OXV  CONST_02  C28  C27  N23  C24   180.00   0.0  0
 OXV  CONST_03  C27  C26  S25  C24     0.00   0.0  0
 OXV  CONST_04  C31  C26  S25  C24   180.00   0.0  0
 OXV  CONST_05  N23  C24  S25  C26     0.00   0.0  0
 OXV  CONST_06  C29  C28  C27  C26     0.00   0.0  0
 OXV  CONST_07  C29  C30  C31  C26     0.00   0.0  0
 OXV  CONST_08  S25  C24  N23  C27     0.00   0.0  0
 OXV  CONST_09  C30  C31  C26  C27     0.00   0.0  0
 OXV  CONST_10  C30  C29  C28  C27     0.00   0.0  0
 OXV  CONST_11  S25  C26  C27  C28   180.00   0.0  0
 OXV  CONST_12  C31  C26  C27  C28     0.00   0.0  0
 OXV  CONST_13  C31  C30  C29  C28     0.00   0.0  0
 OXV  CONST_14  N23  C27  C28  C29   180.00   0.0  0
 OXV  CONST_15  S25  C26  C31  C30   180.00   0.0  0
 OXV  CONST_16  N23  C27  C26  C31   180.00   0.0  0
 OXV  CONST_17  C41  C40  C39  C33   180.00   0.0  0
 OXV  CONST_18  C43  C38  C39  C33   180.00   0.0  0
 OXV  CONST_19  N36  C38  C39  C33     0.00   0.0  0
 OXV  CONST_20  N36  C35  C34  C33     0.00   0.0  0
 OXV  CONST_21  C40  C39  C33  C34   180.00   0.0  0
 OXV  CONST_22  C38  C39  C33  C34     0.00   0.0  0
 OXV  CONST_26  C39  C33  C34  C35     0.00   0.0  0
 OXV  CONST_27  C41  C42  C43  C38     0.00   0.0  0
 OXV  CONST_28  C41  C40  C39  C38     0.00   0.0  0
 OXV  CONST_29  C42  C41  C40  C39     0.00   0.0  0
 OXV  CONST_30  C42  C43  C38  C39     0.00   0.0  0
 OXV  CONST_31  C43  C42  C41  C40     0.00   0.0  0
 OXV  CONST_32  C43  C38  C39  C40     0.00   0.0  0
 OXV  CONST_33  N36  C38  C39  C40   180.00   0.0  0
 OXV  CONST_34  N36  C38  C43  C42   180.00   0.0  0
 OXV  CONST_35  S25  C26  C27  N23     0.00   0.0  0
 OXV  CONST_36  S25  C24  N23  C22   180.00   0.0  0
 OXV  CONST_37  C26  C27  N23  C22   180.00   0.0  0
 OXV  CONST_38  C28  C27  N23  C22     0.00   0.0  0
 OXV  CONST_39  C32  C24  S25  C26   180.00   0.0  0
 OXV  CONST_40  C32  C24  N23  C27   180.00   0.0  0
 OXV  CONST_41  C40  C39  C33  C32     0.00   0.0  0
 OXV  CONST_42  C38  C39  C33  C32   180.00   0.0  0
 OXV  CONST_43  C35  C34  C33  C32   180.00   0.0  0
 OXV  CONST_44  C37  N36  C35  C34   180.00   0.0  0
 OXV  CONST_45  C43  C38  N36  C37     0.00   0.0  0
 OXV  CONST_46  C39  C38  N36  C37   180.00   0.0  0
 OXV  CONST_47  H28  C28  C27  C26   180.00   0.0  0
 OXV  CONST_48  H30  C30  C31  C26   180.00   0.0  0
 OXV  CONST_49  H31  C31  C26  C27   180.00   0.0  0
 OXV  CONST_50  H29  C29  C28  C27   180.00   0.0  0
 OXV  CONST_51  H39  C40  C39  C33     0.00   0.0  0
 OXV  CONST_52  H35  C35  C34  C33   180.00   0.0  0
 OXV  CONST_53  H41  C42  C43  C38   180.00   0.0  0
 OXV  CONST_54  H40  C41  C40  C39   180.00   0.0  0
 OXV  CONST_55  H42  C43  C38  C39   180.00   0.0  0
 OXV  CONST_56  H34  C34  C33  C39   180.00   0.0  0
 OXV  CONST_57  C08  N07  C05  C04   180.00   0.0  0
 OXV  CONST_58  O06  C05  N07  C08     0.00   0.0  0
 OXV  CONST_59  C22  C20  N19  C18   180.00   0.0  0
 OXV  CONST_60  O21  C20  N19  C18     0.00   0.0  0
 OXV  CONST_61  H43  N07  C05  C04     0.00   0.0  0
 OXV  CONST_62  H44  N19  C20  C22     0.00   0.0  0
 OXV  Var_01    C39  C33  C32  C24    68.31  30.0  1
 OXV  Var_02    N23  C24  C32  C33  -148.39  30.0  2
 OXV  Var_03    C24  N23  C22  C20   -79.40  30.0  2
 OXV  Var_04    H36  C37  N36  C35    21.29  30.0  2
 OXV  Var_05    N23  C22  C20  N19  -161.20  30.0  1
 OXV  Var_06    C08  C09  O10  C11   -77.81  30.0  3
 OXV  Var_07    C15  C14  O13  C12   178.67  30.0  2
 OXV  Var_08    C04  C03  C02  C01  -179.96  30.0  3
 OXV  Var_09    C05  C04  C03  C02   -66.34  30.0  2
 OXV  Var_10    N07  C05  C04  C03   127.52  30.0  1
 OXV  Var_11    C09  C08  N07  C05   -88.32  30.0  2
 OXV  Var_12    C18  C17  O16  C15   -82.12  30.0  3
 OXV  Var_13    C20  N19  C18  C17  -114.22  30.0  1
 OXV  Var_14    O10  C09  C08  N07  -173.53  30.0  1
 OXV  Var_15    O16  C17  C18  N19   -55.45  30.0  3
 OXV  Var_16    O13  C12  C11  O10   179.49  30.0  2
 OXV  Var_17    O16  C15  C14  O13   168.81  30.0  3
 OXV  Var_18    H5   C01  C02  C03  -179.71  30.0  3
 OXV  Var_19    H1   C11  O10  C09    69.85  30.0  3
 OXV  Var_20    H3   C12  O13  C14   -72.28  30.0  2
 OXV  Var_21    H20  C15  O16  C17  -136.83  30.0  3

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
 OXV  plan-1  C22  0.020
 OXV  plan-1  C24  0.020
 OXV  plan-1  C26  0.020
 OXV  plan-1  C27  0.020
 OXV  plan-1  C28  0.020
 OXV  plan-1  C29  0.020
 OXV  plan-1  C30  0.020
 OXV  plan-1  C31  0.020
 OXV  plan-1  C32  0.020
 OXV  plan-1  N23  0.020
 OXV  plan-1  S25  0.020
 OXV  plan-1  H28  0.020
 OXV  plan-1  H29  0.020
 OXV  plan-1  H30  0.020
 OXV  plan-1  H31  0.020
 OXV  plan-2  C32  0.020
 OXV  plan-2  C33  0.020
 OXV  plan-2  C34  0.020
 OXV  plan-2  C35  0.020
 OXV  plan-2  C38  0.020
 OXV  plan-2  C39  0.020
 OXV  plan-2  C40  0.020
 OXV  plan-2  C41  0.020
 OXV  plan-2  C42  0.020
 OXV  plan-2  C43  0.020
 OXV  plan-2  N36  0.020
 OXV  plan-2  H34  0.020
 OXV  plan-2  H35  0.020
 OXV  plan-2  H39  0.020
 OXV  plan-2  H40  0.020
 OXV  plan-2  H41  0.020
 OXV  plan-2  H42  0.020
 OXV  plan-2  C37  0.020
 OXV  plan-3  C04  0.020
 OXV  plan-3  C05  0.020
 OXV  plan-3  C08  0.020
 OXV  plan-3  N07  0.020
 OXV  plan-3  O06  0.020
 OXV  plan-3  H43  0.020
 OXV  plan-4  C18  0.020
 OXV  plan-4  C20  0.020
 OXV  plan-4  C22  0.020
 OXV  plan-4  N19  0.020
 OXV  plan-4  O21  0.020
 OXV  plan-4  H44  0.020

