# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 17:58:07 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)[C@](O)(CC1=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
 Q4V  Q4V  '(4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid'  ligand  80  42  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Q4V
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
 Q4V  C4   C   CH2    0  -0.430   2.5969  -0.9848  -2.5442
 Q4V  C3   C   CH2    0  -0.454   3.3568  -2.2819  -2.3318
 Q4V  C2   C   CH2    0  -0.502   4.8404  -1.9865  -2.2095
 Q4V  C13  C   C      0   0.036   5.1198  -0.9052  -1.1999
 Q4V  C18  C   C1     0  -0.255   6.3988  -0.8302  -0.6504
 Q4V  C17  C   C      0  -0.045   6.7044   0.1320   0.2921
 Q4V  CL1  CL  CL     0  -0.137   8.3062   0.2006   0.9564
 Q4V  C16  C   C1     0  -0.217   5.7445   1.0328   0.7215
 Q4V  C15  C   C1     0  -0.319   4.4764   0.9549   0.1723
 Q4V  C14  C   C      0   0.183   4.1384   0.0101  -0.8007
 Q4V  C1   C   CT     0  -0.208   2.7193  -0.0283  -1.3510
 Q4V  C12  C   CH2    0  -0.279   1.8008  -0.4941  -0.1992
 Q4V  C11  C   CH2    0  -0.164   2.3278   1.3815  -1.8044
 Q4V  O1   O   O2     0  -0.498   1.0206   1.4340  -2.3478
 Q4V  C10  C   CR6    0   0.298  -0.0174   1.5576  -1.4723
 Q4V  C5   C   CR16   0  -0.338  -0.7748   2.7194  -1.5215
 Q4V  C6   C   CR16   0  -0.308  -1.9094   2.8675  -0.7417
 Q4V  C7   C   CR6    0   0.039  -2.3072   1.8418   0.1152
 Q4V  C8   C   CR16   0  -0.394  -1.5355   0.6885   0.1674
 Q4V  C9   C   CR6    0   0.309  -0.3761   0.5213  -0.5990
 Q4V  N1   N   NT     0  -0.505   0.4028  -0.6354  -0.5435
 Q4V  C19  C   CH2    0  -0.340  -0.2217  -1.9098  -0.2474
 Q4V  C20  C   C      0  -0.234  -0.3261  -2.3257   1.2135
 Q4V  C31  C   C      0  -0.447   0.9027  -2.8587   1.9803
 Q4V  C30  C   C      0  -0.440  -0.0303  -3.8490   2.6995
 Q4V  C21  C   C      0  -0.233  -1.0164  -3.6702   1.5302
 Q4V  C22  C   CH1    0   0.029  -2.5202  -3.7158   1.7650
 Q4V  O4   O   OH1    0  -0.662  -2.8584  -2.7152   2.6928
 Q4V  C29  C   C1     0  -0.291  -3.2299  -3.5833   0.4461
 Q4V  C28  C   C1     0  -0.225  -3.7868  -2.4725  -0.0251
 Q4V  C27  C   CH2    0  -0.487  -4.3444  -2.3467  -1.4119
 Q4V  C26  C   CH2    0  -0.326  -5.4621  -1.3158  -1.5490
 Q4V  N2   N   NT     0  -0.439  -4.9995   0.0328  -1.2608
 Q4V  C32  C   CH3    0  -0.532  -4.2852   0.6715  -2.3467
 Q4V  C25  C   C      0   0.563  -5.3843   0.6471  -0.1178
 Q4V  O3   O   O      0  -0.508  -6.1406   0.1037   0.6794
 Q4V  C24  C   CH2    0  -0.606  -4.8530   2.0344   0.1971
 Q4V  C23  C   CT     0   0.090  -3.5374   1.9854   1.0111
 Q4V  C33  C   C      0   0.426  -3.3803   3.3072   1.8323
 Q4V  O6   O   OC    -1  -0.598  -2.9941   3.1280   3.0079
 Q4V  O5   O   O      0  -0.573  -3.6348   4.3832   1.2752
 Q4V  O2   O   OH1    0  -0.671  -3.6059   0.9276   1.9237
 Q4V  H1   H   HCH2   0   0.229   2.9883  -0.4964  -3.4440
 Q4V  H2   H   HCH2   0   0.250   1.5410  -1.1802  -2.7331
 Q4V  H3   H   HCH2   0   0.223   2.9992  -2.7983  -1.4355
 Q4V  H4   H   HCH2   0   0.243   3.1821  -2.9618  -3.1676
 Q4V  H5   H   HCH2   0   0.252   5.3984  -2.8863  -1.9410
 Q4V  H6   H   HCH2   0   0.249   5.2258  -1.6707  -3.1849
 Q4V  H7   H   H      0   0.268   7.1541  -1.5399  -0.9647
 Q4V  H8   H   H      0   0.275   5.9723   1.7799   1.4694
 Q4V  H9   H   H      0   0.258   3.7348   1.6580   0.5291
 Q4V  H10  H   HCH2   0   0.258   2.1600  -1.4664   0.1401
 Q4V  H11  H   HCH2   0   0.234   1.9238   0.1832   0.6562
 Q4V  H12  H   HCH2   0   0.226   2.4149   2.1080  -0.9899
 Q4V  H13  H   HCH2   0   0.245   3.0014   1.7023  -2.6026
 Q4V  H14  H   HCR6   0   0.250  -0.4793   3.5074  -2.2042
 Q4V  H15  H   HCR6   0   0.249  -2.4801   3.7839  -0.7978
 Q4V  H16  H   HCR6   0   0.271  -1.8449  -0.1029   0.8336
 Q4V  H17  H   HCH2   0   0.261  -1.2237  -1.8912  -0.6776
 Q4V  H18  H   HCH2   0   0.232   0.3309  -2.6870  -0.7903
 Q4V  H19  H   H      0   0.242  -0.7963  -1.5380   1.8054
 Q4V  H20  H   H      0   0.216   1.5886  -3.3848   1.3104
 Q4V  H21  H   H      0   0.231   1.4769  -2.1578   2.5868
 Q4V  H22  H   H      0   0.226   0.3419  -4.8541   2.9004
 Q4V  H23  H   H      0   0.226  -0.4218  -3.4276   3.6267
 Q4V  H24  H   H      0   0.237  -0.7729  -4.3982   0.7478
 Q4V  H25  H   HCH1   0   0.205  -2.7550  -4.7138   2.1719
 Q4V  H26  H   HOH1   0   0.447  -3.8171  -2.6368   2.7186
 Q4V  H27  H   H      0   0.235  -3.2030  -4.4767  -0.1746
 Q4V  H28  H   H      0   0.270  -3.7851  -1.5774   0.5905
 Q4V  H29  H   HCH2   0   0.237  -3.5311  -2.0723  -2.0945
 Q4V  H30  H   HCH2   0   0.246  -4.7089  -3.3141  -1.7663
 Q4V  H31  H   HCH2   0   0.249  -5.8496  -1.3371  -2.5712
 Q4V  H32  H   HCH2   0   0.254  -6.2885  -1.5630  -0.8870
 Q4V  H33  H   HCH3   0   0.237  -4.9748   1.0790  -3.0912
 Q4V  H34  H   HCH3   0   0.270  -3.6309   1.4621  -2.0012
 Q4V  H35  H   HCH3   0   0.243  -3.6499  -0.0586  -2.8464
 Q4V  H36  H   HCH2   0   0.263  -4.7286   2.6609  -0.6850
 Q4V  H37  H   HCH2   0   0.260  -5.6236   2.5106   0.8051
 Q4V  H39  H   HOH1   0   0.428  -3.2546   1.3267   2.7423

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
 Q4V  CL1  C17  single    1.735  0.020  1.735
 Q4V  C17  C16  aromatic  1.385  0.020  1.385
 Q4V  C17  C18  aromatic  1.381  0.020  1.381
 Q4V  C16  C15  aromatic  1.384  0.020  1.384
 Q4V  C18  C13  aromatic  1.394  0.020  1.394
 Q4V  C15  C14  aromatic  1.398  0.020  1.398
 Q4V  C13  C14  aromatic  1.400  0.020  1.400
 Q4V  C13  C2   single    1.505  0.020  1.505
 Q4V  C11  O1   single    1.417  0.020  1.417
 Q4V  C11  C1   single    1.532  0.020  1.532
 Q4V  C14  C1   single    1.523  0.020  1.523
 Q4V  C2   C3   single    1.518  0.020  1.518
 Q4V  O1   C10  single    1.364  0.020  1.364
 Q4V  C1   C4   single    1.534  0.020  1.534
 Q4V  C1   C12  single    1.545  0.020  1.545
 Q4V  C4   C3   single    1.518  0.020  1.518
 Q4V  C5   C10  aromatic  1.388  0.020  1.388
 Q4V  C5   C6   aromatic  1.385  0.020  1.385
 Q4V  C10  C9   single    1.402  0.020  1.402
 Q4V  C6   C7   single    1.394  0.020  1.394
 Q4V  C12  N1   single    1.447  0.020  1.447
 Q4V  C9   N1   single    1.396  0.020  1.396
 Q4V  C9   C8   aromatic  1.400  0.020  1.400
 Q4V  N1   C19  single    1.450  0.020  1.450
 Q4V  C7   C8   aromatic  1.389  0.020  1.389
 Q4V  C7   C23  single    1.529  0.020  1.529
 Q4V  O5   C33  deloc     1.238  0.020  1.238
 Q4V  O2   C23  single    1.399  0.020  1.399
 Q4V  C19  C20  single    1.523  0.020  1.523
 Q4V  C23  C33  single    1.564  0.020  1.564
 Q4V  C23  C24  single    1.548  0.020  1.548
 Q4V  C33  O6   deloc     1.250  0.020  1.250
 Q4V  C20  C31  single    1.543  0.020  1.543
 Q4V  C20  C21  single    1.544  0.020  1.544
 Q4V  C24  C25  single    1.519  0.020  1.519
 Q4V  C31  C30  single    1.539  0.020  1.539
 Q4V  O3   C25  double    1.226  0.020  1.226
 Q4V  C21  C30  single    1.540  0.020  1.540
 Q4V  C21  C22  single    1.523  0.020  1.523
 Q4V  C25  N2   single    1.353  0.020  1.353
 Q4V  C22  C29  single    1.504  0.020  1.504
 Q4V  C22  O4   single    1.406  0.020  1.406
 Q4V  N2   C26  single    1.455  0.020  1.455
 Q4V  N2   C32  single    1.448  0.020  1.448
 Q4V  C26  C27  single    1.527  0.020  1.527
 Q4V  C29  C28  double    1.329  0.020  1.329
 Q4V  C28  C27  single    1.500  0.020  1.500
 Q4V  C4   H1   single    0.970  0.020  1.090
 Q4V  C4   H2   single    0.970  0.020  1.090
 Q4V  C3   H3   single    0.970  0.020  1.090
 Q4V  C3   H4   single    0.970  0.020  1.090
 Q4V  C2   H5   single    0.970  0.020  1.090
 Q4V  C2   H6   single    0.970  0.020  1.090
 Q4V  C18  H7   single    0.930  0.020  1.080
 Q4V  C16  H8   single    0.930  0.020  1.080
 Q4V  C15  H9   single    0.930  0.020  1.080
 Q4V  C12  H10  single    0.970  0.020  1.090
 Q4V  C12  H11  single    0.970  0.020  1.090
 Q4V  C11  H12  single    0.970  0.020  1.090
 Q4V  C11  H13  single    0.970  0.020  1.090
 Q4V  C5   H14  single    0.930  0.020  1.080
 Q4V  C6   H15  single    0.930  0.020  1.080
 Q4V  C8   H16  single    0.930  0.020  1.080
 Q4V  C19  H17  single    0.970  0.020  1.090
 Q4V  C19  H18  single    0.970  0.020  1.090
 Q4V  C20  H19  single    0.970  0.020  1.090
 Q4V  C31  H20  single    0.970  0.020  1.090
 Q4V  C31  H21  single    0.970  0.020  1.090
 Q4V  C30  H22  single    0.970  0.020  1.090
 Q4V  C30  H23  single    0.970  0.020  1.090
 Q4V  C21  H24  single    0.970  0.020  1.090
 Q4V  C22  H25  single    0.970  0.020  1.090
 Q4V  O4   H26  single    0.850  0.020  0.980
 Q4V  C29  H27  single    0.930  0.020  1.080
 Q4V  C28  H28  single    0.930  0.020  1.080
 Q4V  C27  H29  single    0.970  0.020  1.090
 Q4V  C27  H30  single    0.970  0.020  1.090
 Q4V  C26  H31  single    0.970  0.020  1.090
 Q4V  C26  H32  single    0.970  0.020  1.090
 Q4V  C32  H33  single    0.970  0.020  1.090
 Q4V  C32  H34  single    0.970  0.020  1.090
 Q4V  C32  H35  single    0.970  0.020  1.090
 Q4V  C24  H36  single    0.970  0.020  1.090
 Q4V  C24  H37  single    0.970  0.020  1.090
 Q4V  O2   H39  single    0.850  0.020  0.980

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
 Q4V  H2   C4   H1   106.47  3.000
 Q4V  H2   C4   C1   108.89  3.000
 Q4V  H1   C4   C1   109.40  3.000
 Q4V  H2   C4   C3   110.84  3.000
 Q4V  H1   C4   C3   108.47  3.000
 Q4V  C1   C4   C3   112.57  3.000
 Q4V  H4   C3   H3   106.31  3.000
 Q4V  H4   C3   C2   109.84  3.000
 Q4V  H3   C3   C2   110.20  3.000
 Q4V  H4   C3   C4   110.18  3.000
 Q4V  H3   C3   C4   110.74  3.000
 Q4V  C2   C3   C4   109.53  3.000
 Q4V  H6   C2   H5   106.06  3.000
 Q4V  H6   C2   C13  108.95  3.000
 Q4V  H5   C2   C13  109.39  3.000
 Q4V  H6   C2   C3   109.17  3.000
 Q4V  H5   C2   C3   111.03  3.000
 Q4V  C13  C2   C3   112.04  3.000
 Q4V  C14  C13  C18  119.70  3.000
 Q4V  C14  C13  C2   122.05  3.000
 Q4V  C18  C13  C2   118.25  3.000
 Q4V  H7   C18  C17  120.02  3.000
 Q4V  H7   C18  C13  119.35  3.000
 Q4V  C17  C18  C13  120.63  3.000
 Q4V  C16  C17  CL1  119.70  3.000
 Q4V  C16  C17  C18  120.76  3.000
 Q4V  CL1  C17  C18  119.54  3.000
 Q4V  H8   C16  C15  120.41  3.000
 Q4V  H8   C16  C17  121.20  3.000
 Q4V  C15  C16  C17  118.39  3.000
 Q4V  H9   C15  C14  120.19  3.000
 Q4V  H9   C15  C16  117.41  3.000
 Q4V  C14  C15  C16  122.40  3.000
 Q4V  C1   C14  C15  119.61  3.000
 Q4V  C1   C14  C13  122.26  3.000
 Q4V  C15  C14  C13  118.09  3.000
 Q4V  C11  C1   C12  110.25  3.000
 Q4V  C12  C1   C14  107.00  3.000
 Q4V  C11  C1   C14  108.78  3.000
 Q4V  C12  C1   C4   110.15  3.000
 Q4V  C14  C1   C4   111.79  3.000
 Q4V  C11  C1   C4   108.85  3.000
 Q4V  H11  C12  H10  105.70  3.000
 Q4V  H11  C12  N1   110.73  3.000
 Q4V  H10  C12  N1   107.77  3.000
 Q4V  H11  C12  C1   109.16  3.000
 Q4V  H10  C12  C1   107.75  3.000
 Q4V  N1   C12  C1   115.25  3.000
 Q4V  H13  C11  H12  107.43  3.000
 Q4V  H13  C11  O1   106.12  3.000
 Q4V  H12  C11  O1   109.52  3.000
 Q4V  H13  C11  C1   109.20  3.000
 Q4V  H12  C11  C1   111.73  3.000
 Q4V  O1   C11  C1   112.55  3.000
 Q4V  C10  O1   C11  117.35  3.000
 Q4V  C9   C10  C5   120.08  3.000
 Q4V  C9   C10  O1   121.86  3.000
 Q4V  C5   C10  O1   117.94  3.000
 Q4V  H14  C5   C6   120.04  3.000
 Q4V  H14  C5   C10  118.83  3.000
 Q4V  C6   C5   C10  121.12  3.000
 Q4V  H15  C6   C7   120.32  3.000
 Q4V  H15  C6   C5   119.60  3.000
 Q4V  C7   C6   C5   120.08  3.000
 Q4V  C23  C7   C8   120.21  3.000
 Q4V  C23  C7   C6   121.37  3.000
 Q4V  C8   C7   C6   118.39  3.000
 Q4V  H16  C8   C9   119.18  3.000
 Q4V  H16  C8   C7   118.21  3.000
 Q4V  C9   C8   C7   122.61  3.000
 Q4V  N1   C9   C8   122.65  3.000
 Q4V  C8   C9   C10  117.69  3.000
 Q4V  N1   C9   C10  119.65  3.000
 Q4V  C19  N1   C9   119.75  3.000
 Q4V  C19  N1   C12  116.97  3.000
 Q4V  C9   N1   C12  117.89  3.000
 Q4V  H18  C19  H17  106.24  3.000
 Q4V  H18  C19  C20  108.41  3.000
 Q4V  H17  C19  C20  108.68  3.000
 Q4V  H18  C19  N1   107.73  3.000
 Q4V  H17  C19  N1   107.47  3.000
 Q4V  C20  C19  N1   117.75  3.000
 Q4V  H19  C20  C21  108.93  3.000
 Q4V  H19  C20  C31  108.83  3.000
 Q4V  C21  C20  C31   87.33  3.000
 Q4V  H19  C20  C19  110.65  3.000
 Q4V  C21  C20  C19  117.73  3.000
 Q4V  C31  C20  C19  121.10  3.000
 Q4V  H21  C31  H20  108.64  3.000
 Q4V  H21  C31  C30  118.23  3.000
 Q4V  H20  C31  C30  110.91  3.000
 Q4V  H21  C31  C20  118.27  3.000
 Q4V  H20  C31  C20  111.17  3.000
 Q4V  C30  C31  C20   88.38  3.000
 Q4V  H23  C30  H22  108.78  3.000
 Q4V  H23  C30  C21  111.75  3.000
 Q4V  H22  C30  C21  117.74  3.000
 Q4V  H23  C30  C31  111.47  3.000
 Q4V  H22  C30  C31  118.18  3.000
 Q4V  C21  C30  C31   87.63  3.000
 Q4V  H24  C21  C22  108.03  3.000
 Q4V  H24  C21  C30  108.82  3.000
 Q4V  C22  C21  C30  120.79  3.000
 Q4V  H24  C21  C20  109.42  3.000
 Q4V  C22  C21  C20  119.95  3.000
 Q4V  C30  C21  C20   88.31  3.000
 Q4V  H25  C22  C29  107.63  3.000
 Q4V  H25  C22  O4   110.45  3.000
 Q4V  C29  C22  O4   113.74  3.000
 Q4V  H25  C22  C21  107.11  3.000
 Q4V  O4   C22  C21  108.54  3.000
 Q4V  C29  C22  C21  109.16  3.000
 Q4V  H26  O4   C22  108.39  3.000
 Q4V  H27  C29  C28  119.63  3.000
 Q4V  H27  C29  C22  114.60  3.000
 Q4V  C28  C29  C22  125.63  3.000
 Q4V  H28  C28  C27  117.09  3.000
 Q4V  H28  C28  C29  119.15  3.000
 Q4V  C27  C28  C29  123.62  3.000
 Q4V  H30  C27  H29  105.48  3.000
 Q4V  H30  C27  C26  108.93  3.000
 Q4V  H29  C27  C26  108.55  3.000
 Q4V  H30  C27  C28  110.46  3.000
 Q4V  H29  C27  C28  108.71  3.000
 Q4V  C26  C27  C28  114.32  3.000
 Q4V  H32  C26  H31  107.18  3.000
 Q4V  H32  C26  N2   109.38  3.000
 Q4V  H31  C26  N2   108.42  3.000
 Q4V  H32  C26  C27  110.38  3.000
 Q4V  H31  C26  C27  109.29  3.000
 Q4V  N2   C26  C27  112.05  3.000
 Q4V  C25  N2   C32  124.98  3.000
 Q4V  C32  N2   C26  114.66  3.000
 Q4V  C25  N2   C26  119.85  3.000
 Q4V  H35  C32  H34  106.46  3.000
 Q4V  H35  C32  H33  107.77  3.000
 Q4V  H34  C32  H33  109.04  3.000
 Q4V  H35  C32  N2   109.64  3.000
 Q4V  H34  C32  N2   112.38  3.000
 Q4V  H33  C32  N2   111.33  3.000
 Q4V  C24  C25  O3   119.08  3.000
 Q4V  O3   C25  N2   121.56  3.000
 Q4V  C24  C25  N2   119.36  3.000
 Q4V  H37  C24  H36  106.31  3.000
 Q4V  H37  C24  C23  108.73  3.000
 Q4V  H36  C24  C23  110.31  3.000
 Q4V  H37  C24  C25  105.50  3.000
 Q4V  H36  C24  C25  113.43  3.000
 Q4V  C23  C24  C25  112.18  3.000
 Q4V  O2   C23  C33  107.55  3.000
 Q4V  C33  C23  C24  109.56  3.000
 Q4V  O2   C23  C24  108.99  3.000
 Q4V  C24  C23  C7   112.26  3.000
 Q4V  C33  C23  C7   107.84  3.000
 Q4V  O2   C23  C7   110.53  3.000
 Q4V  O5   C33  O6   127.67  3.000
 Q4V  O6   C33  C23  113.80  3.000
 Q4V  O5   C33  C23  118.53  3.000
 Q4V  H39  O2   C23  102.73  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
 Q4V  CONST_01  C16  C17  C18  C13     0.00   0.0  0
 Q4V  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 Q4V  CONST_03  C15  C16  C17  C18     0.00   0.0  0
 Q4V  CONST_04  C15  C14  C13  C18     0.00   0.0  0
 Q4V  CONST_05  C14  C15  C16  C17     0.00   0.0  0
 Q4V  CONST_06  C14  C13  C18  C17     0.00   0.0  0
 Q4V  CONST_07  C7   C6   C5   C10     0.00   0.0  0
 Q4V  CONST_08  C8   C7   C6   C5      0.00   0.0  0
 Q4V  CONST_09  C9   C8   C7   C6      0.00   0.0  0
 Q4V  CONST_10  C1   C14  C13  C2      0.00   0.0  0
 Q4V  CONST_11  C1   C14  C13  C18   180.00   0.0  0
 Q4V  CONST_12  C1   C14  C15  C16   180.00   0.0  0
 Q4V  CONST_13  C24  C25  N2   C26   180.00   0.0  0
 Q4V  CONST_14  CL1  C17  C18  C13   180.00   0.0  0
 Q4V  CONST_15  C15  C16  C17  CL1   180.00   0.0  0
 Q4V  CONST_16  O3   C25  N2   C26     0.00   0.0  0
 Q4V  CONST_17  C24  C25  N2   C32     0.00   0.0  0
 Q4V  CONST_18  H7   C18  C13  C2      0.00   0.0  0
 Q4V  CONST_19  H9   C15  C14  C13   180.00   0.0  0
 Q4V  CONST_20  H8   C16  C17  C18   180.00   0.0  0
 Q4V  CONST_21  H15  C6   C5   C10   180.00   0.0  0
 Q4V  CONST_22  H16  C8   C7   C6    180.00   0.0  0
 Q4V  CONST_23  H14  C5   C6   C7    180.00   0.0  0
 Q4V  CONST_24  O3   C25  N2   C32   180.00   0.0  0
 Q4V  Var_01    C27  C28  C29  C22   172.66   0.0  0
 Q4V  Var_02    C13  C2   C3   C4     50.78  30.0  1
 Q4V  Var_03    C18  C13  C2   C3    158.85  30.0  1
 Q4V  Var_04    C1   C4   C3   C2    -63.35  30.0  1
 Q4V  Var_05    C21  C30  C31  C20    21.64  30.0  1
 Q4V  Var_06    C26  C27  C28  C29   152.82  30.0  1
 Q4V  Var_07    N2   C26  C27  C28    63.40  30.0  1
 Q4V  Var_08    C25  N2   C26  C27  -108.26  30.0  1
 Q4V  Var_09    C23  C24  C25  N2    -90.21  30.0  1
 Q4V  Var_10    H27  C29  C28  C27    -2.73   0.0  0
 Q4V  Var_11    H33  C32  N2   C26    80.36  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
 Q4V  chir_01  C1   C14  C4   C12  negativ
 Q4V  chir_02  C20  C21  C31  C19  negativ
 Q4V  chir_03  C21  C20  C30  C22  negativ
 Q4V  chir_04  C22  O4   C21  C29  positiv
 Q4V  chir_05  C23  C7   C33  C24  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
 Q4V  plan-1  O1   0.020
 Q4V  plan-1  C10  0.020
 Q4V  plan-1  C5   0.020
 Q4V  plan-1  C6   0.020
 Q4V  plan-1  C7   0.020
 Q4V  plan-1  C8   0.020
 Q4V  plan-1  C9   0.020
 Q4V  plan-1  N1   0.020
 Q4V  plan-1  C23  0.020
 Q4V  plan-1  H14  0.020
 Q4V  plan-1  H15  0.020
 Q4V  plan-1  H16  0.020
 Q4V  plan-2  C2   0.020
 Q4V  plan-2  C13  0.020
 Q4V  plan-2  C18  0.020
 Q4V  plan-2  C17  0.020
 Q4V  plan-2  CL1  0.020
 Q4V  plan-2  C16  0.020
 Q4V  plan-2  C15  0.020
 Q4V  plan-2  C14  0.020
 Q4V  plan-2  C1   0.020
 Q4V  plan-2  H7   0.020
 Q4V  plan-2  H8   0.020
 Q4V  plan-2  H9   0.020
 Q4V  plan-3  C26  0.020
 Q4V  plan-3  N2   0.020
 Q4V  plan-3  C32  0.020
 Q4V  plan-3  C25  0.020
 Q4V  plan-3  O3   0.020
 Q4V  plan-3  C24  0.020
 Q4V  plan-4  C23  0.020
 Q4V  plan-4  C33  0.020
 Q4V  plan-4  O6   0.020
 Q4V  plan-4  O5   0.020
 Q4V  plan-5  C22  0.020
 Q4V  plan-5  C29  0.020
 Q4V  plan-5  C28  0.020
 Q4V  plan-5  C27  0.020
 Q4V  plan-5  H27  0.020
 Q4V  plan-5  H28  0.020

