# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 01:03:04 2021
#   Inital geometry file: a 167 line input string
#   Ligand name: N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC
#
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
 TV1  TV1  N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide  ligand  73  36  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TV1
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
 TV1  C1   C  CR16  0  -0.260  74.0607  35.6525   7.0525
 TV1  C2   C  CR16  0  -0.263  74.0769  37.0562   6.9460
 TV1  C3   C  CR16  0  -0.320  73.9369  34.8800   5.9267
 TV1  C4   C  CR16  0  -0.291  73.9686  37.6677   5.7220
 TV1  C5   C  CR16  0  -0.255  73.6855  34.7455   3.4628
 TV1  C6   C  CR15  0  -0.257  72.9575  34.9169  -0.2454
 TV1  C7   C  CR66  0   0.096  73.8253  35.4859   4.6583
 TV1  C8   C  CR6   0  -0.089  73.5765  35.3680   2.2478
 TV1  C9   C  CR66  0   0.202  73.8393  36.8934   4.5524
 TV1  C10  C  CR5   0   0.327  73.4363  34.6196   1.0098
 TV1  C11  C  CR6   0   0.454  73.6042  36.8059   2.2755
 TV1  C12  C  CR5   0   0.476  73.4583  32.8448  -0.3030
 TV1  C13  C  C     0   0.597  76.0659  31.3142  -0.6405
 TV1  C14  C  C     0  -0.247  78.5930  31.3343  -0.2096
 TV1  C15  C  C     0  -0.256  77.8624  29.5421  -0.9886
 TV1  C16  C  C     0  -0.472  77.2534  30.6044  -0.0420
 TV1  C17  C  CH3   0  -0.692  64.9402  29.3972   1.9143
 TV1  C20  C  CH2   0  -0.466  65.0150  29.2388   0.4011
 TV1  C21  C  CH2   0  -0.416  69.9786  30.1280  -0.0580
 TV1  C23  C  CH2   0  -0.407  68.5934  30.5587  -0.5251
 TV1  C24  C  CH2   0  -0.463  72.4676  30.5520  -0.1529
 TV1  C25  C  CH2   0  -0.511  67.4894  29.7431   0.1349
 TV1  C26  C  CH1   0  -0.144  73.6162  31.4082  -0.6982
 TV1  C27  C  CT    0   0.503  66.0653  30.1226  -0.2919
 TV1  N28  N  N     0  -0.442  72.9746  33.8109  -1.0412
 TV1  N29  N  N     0  -0.491  73.7273  37.5135   3.3512
 TV1  N30  N  NR15  0  -0.670  73.7438  33.2814   0.9383
 TV1  N31  N  N     0  -0.393  78.8945  30.5009  -1.3732
 TV1  N32  N  NH1   0  -0.671  74.8689  30.8780  -0.1992
 TV1  O33  O  O     0  -0.476  76.1616  32.1982  -1.4762
 TV1  O34  O  OH1   0  -0.678  65.9170  30.0275  -1.6852
 TV1  O35  O  OH1   0  -0.679  65.8018  31.4798  -0.0549
 TV1  O36  O  O2    0  -0.462  73.4923  37.4085   1.0979
 TV1  H1   H  HCR6  0   0.260  74.1465  35.1869   8.0254
 TV1  H2   H  HCR6  0   0.262  74.1758  37.6584   7.8398
 TV1  H3   H  HCR6  0   0.259  73.9226  33.7991   5.9993
 TV1  H4   H  HCR6  0   0.259  73.9797  38.7466   5.6344
 TV1  H5   H  HCR6  0   0.253  73.6453  33.6655   3.5413
 TV1  H6   H  HCR5  0   0.259  72.5919  35.8613  -0.6110
 TV1  H7   H  H     0   0.215  79.2558  31.1489   0.6456
 TV1  H8   H  H     0   0.230  78.5618  32.4088  -0.4014
 TV1  H9   H  H     0   0.233  77.2386  29.1685  -1.8054
 TV1  H10  H  H     0   0.220  78.2429  28.6817  -0.4226
 TV1  H11  H  H     0   0.279  77.0312  30.2454   0.9625
 TV1  H12  H  HCH3  0   0.237  64.1571  28.7594   2.3244
 TV1  H13  H  HCH3  0   0.228  65.8737  29.1222   2.4065
 TV1  H14  H  HCH3  0   0.222  64.7018  30.4228   2.2000
 TV1  H15  H  HCH3  0   0.233  80.9123  30.8538  -1.7411
 TV1  H16  H  HCH3  0   0.189  80.6205  29.4886  -0.6494
 TV1  H17  H  HCH3  0   0.233  80.2934  29.3366  -2.3844
 TV1  H18  H  HCH3  0   0.247  73.3591  39.1047   0.0275
 TV1  H19  H  HCH3  0   0.232  72.6828  39.2448   1.6662
 TV1  H20  H  HCH3  0   0.232  74.4398  39.2368   1.4330
 TV1  H21  H  HCH2  0   0.229  64.0397  29.4764  -0.0341
 TV1  H22  H  HCH2  0   0.215  65.2191  28.1912   0.1572
 TV1  H23  H  HCH2  0   0.212  70.1404  29.0752  -0.3132
 TV1  H24  H  HCH2  0   0.209  70.0278  30.1856   1.0352
 TV1  H25  H  HCH2  0   0.230  70.9164  32.0279  -0.3975
 TV1  H26  H  HCH2  0   0.218  71.0638  30.9196  -1.7432
 TV1  H27  H  HCH2  0   0.214  68.4562  31.6199  -0.2992
 TV1  H28  H  HCH2  0   0.216  68.5291  30.4634  -1.6123
 TV1  H29  H  HCH2  0   0.250  72.6517  29.5123  -0.4384
 TV1  H30  H  HCH2  0   0.228  72.4856  30.5869   0.9420
 TV1  H31  H  HCH2  0   0.222  67.6382  28.6787  -0.0786
 TV1  H32  H  HCH2  0   0.229  67.5770  29.8358   1.2227
 TV1  H33  H  HCH1  0   0.271  73.6000  31.3697  -1.7910
 TV1  H35  H  HNR5  0   0.409  74.1937  32.7341   1.6554
 TV1  H37  H  HNH1  0   0.406  74.8355  30.1294   0.4746
 TV1  H38  H  HOH1  0   0.460  66.0473  29.1108  -1.9511
 TV1  H39  H  HOH1  0   0.463  66.1260  31.7172   0.8195
 TV1  C18  C  CH3   0  -0.521  80.2393  30.0198  -1.5354
 TV1  C19  C  CH3   0  -0.410  73.4955  38.8302   1.0697
 TV1  C22  C  CH2   0  -0.418  71.0940  30.9794  -0.6506

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
 TV1  O33  C13  double    1.220  0.020  1.220
 TV1  O34  C27  single    1.404  0.020  1.404
 TV1  N31  C15  single    1.460  0.020  1.460
 TV1  N31  C14  single    1.463  0.020  1.463
 TV1  N31  C18  single    1.437  0.020  1.437
 TV1  C13  C16  single    1.507  0.020  1.507
 TV1  C13  N32  single    1.348  0.020  1.348
 TV1  C15  C16  single    1.548  0.020  1.548
 TV1  N28  C12  aromatic  1.309  0.020  1.309
 TV1  N28  C6   aromatic  1.363  0.020  1.363
 TV1  C26  N32  single    1.449  0.020  1.449
 TV1  C26  C12  single    1.498  0.020  1.498
 TV1  C26  C24  single    1.533  0.020  1.533
 TV1  C22  C24  single    1.522  0.020  1.522
 TV1  C22  C21  single    1.523  0.020  1.523
 TV1  O35  C27  single    1.403  0.020  1.403
 TV1  C23  C21  single    1.524  0.020  1.524
 TV1  C23  C25  single    1.523  0.020  1.523
 TV1  C27  C25  single    1.534  0.020  1.534
 TV1  C27  C20  single    1.538  0.020  1.538
 TV1  C14  C16  single    1.535  0.020  1.535
 TV1  C12  N30  aromatic  1.347  0.020  1.347
 TV1  C6   C10  aromatic  1.376  0.020  1.376
 TV1  C20  C17  single    1.523  0.020  1.523
 TV1  N30  C10  aromatic  1.375  0.020  1.375
 TV1  C10  C8   single    1.453  0.020  1.453
 TV1  O36  C19  single    1.422  0.020  1.422
 TV1  O36  C11  single    1.328  0.020  1.328
 TV1  C8   C11  aromatic  1.438  0.020  1.438
 TV1  C8   C5   aromatic  1.370  0.020  1.370
 TV1  C11  N29  aromatic  1.293  0.020  1.293
 TV1  C5   C7   aromatic  1.413  0.020  1.413
 TV1  N29  C9   aromatic  1.356  0.020  1.356
 TV1  C9   C7   aromatic  1.412  0.020  1.412
 TV1  C9   C4   aromatic  1.409  0.020  1.409
 TV1  C7   C3   aromatic  1.410  0.020  1.410
 TV1  C3   C1   aromatic  1.371  0.020  1.371
 TV1  C4   C2   aromatic  1.373  0.020  1.373
 TV1  C1   C2   aromatic  1.408  0.020  1.408
 TV1  C1   H1   single    0.930  0.020  1.080
 TV1  C2   H2   single    0.930  0.020  1.080
 TV1  C3   H3   single    0.930  0.020  1.080
 TV1  C4   H4   single    0.930  0.020  1.080
 TV1  C5   H5   single    0.930  0.020  1.080
 TV1  C6   H6   single    0.930  0.020  1.080
 TV1  C14  H7   single    0.970  0.020  1.090
 TV1  C14  H8   single    0.970  0.020  1.090
 TV1  C15  H9   single    0.970  0.020  1.090
 TV1  C15  H10  single    0.970  0.020  1.090
 TV1  C16  H11  single    0.970  0.020  1.090
 TV1  C17  H12  single    0.970  0.020  1.090
 TV1  C17  H13  single    0.970  0.020  1.090
 TV1  C17  H14  single    0.970  0.020  1.090
 TV1  C18  H15  single    0.970  0.020  1.090
 TV1  C18  H16  single    0.970  0.020  1.090
 TV1  C18  H17  single    0.970  0.020  1.090
 TV1  C19  H18  single    0.970  0.020  1.090
 TV1  C19  H19  single    0.970  0.020  1.090
 TV1  C19  H20  single    0.970  0.020  1.090
 TV1  C20  H21  single    0.970  0.020  1.090
 TV1  C20  H22  single    0.970  0.020  1.090
 TV1  C21  H23  single    0.970  0.020  1.090
 TV1  C21  H24  single    0.970  0.020  1.090
 TV1  C22  H25  single    0.970  0.020  1.090
 TV1  C22  H26  single    0.970  0.020  1.090
 TV1  C23  H27  single    0.970  0.020  1.090
 TV1  C23  H28  single    0.970  0.020  1.090
 TV1  C24  H29  single    0.970  0.020  1.090
 TV1  C24  H30  single    0.970  0.020  1.090
 TV1  C25  H31  single    0.970  0.020  1.090
 TV1  C25  H32  single    0.970  0.020  1.090
 TV1  C26  H33  single    0.970  0.020  1.090
 TV1  N30  H35  single    0.860  0.020  1.020
 TV1  N32  H37  single    0.860  0.020  1.020
 TV1  O34  H38  single    0.850  0.020  0.980
 TV1  O35  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
 TV1  H1   C1   C3   120.21  3.000
 TV1  H1   C1   C2   119.75  3.000
 TV1  C3   C1   C2   120.04  3.000
 TV1  H2   C2   C4   119.72  3.000
 TV1  H2   C2   C1   119.56  3.000
 TV1  C4   C2   C1   120.72  3.000
 TV1  H3   C3   C7   119.20  3.000
 TV1  H3   C3   C1   120.55  3.000
 TV1  C7   C3   C1   120.25  3.000
 TV1  H4   C4   C9   118.79  3.000
 TV1  H4   C4   C2   121.02  3.000
 TV1  C9   C4   C2   120.18  3.000
 TV1  H5   C5   C8   120.95  3.000
 TV1  H5   C5   C7   117.69  3.000
 TV1  C8   C5   C7   121.35  3.000
 TV1  H6   C6   N28  121.19  3.000
 TV1  H6   C6   C10  128.13  3.000
 TV1  N28  C6   C10  110.67  3.000
 TV1  C9   C7   C5   117.39  3.000
 TV1  C9   C7   C3   119.68  3.000
 TV1  C5   C7   C3   122.93  3.000
 TV1  C11  C8   C10  122.20  3.000
 TV1  C11  C8   C5   115.84  3.000
 TV1  C10  C8   C5   121.96  3.000
 TV1  N29  C9   C7   121.43  3.000
 TV1  C7   C9   C4   119.13  3.000
 TV1  N29  C9   C4   119.44  3.000
 TV1  N30  C10  C8   121.59  3.000
 TV1  C8   C10  C6   134.38  3.000
 TV1  N30  C10  C6   103.93  3.000
 TV1  O36  C11  N29  119.83  3.000
 TV1  N29  C11  C8   124.38  3.000
 TV1  O36  C11  C8   115.79  3.000
 TV1  N30  C12  N28  111.04  3.000
 TV1  N30  C12  C26  122.12  3.000
 TV1  N28  C12  C26  126.73  3.000
 TV1  O33  C13  N32  121.88  3.000
 TV1  N32  C13  C16  114.65  3.000
 TV1  O33  C13  C16  123.46  3.000
 TV1  H8   C14  H7   108.68  3.000
 TV1  H8   C14  N31  115.27  3.000
 TV1  H7   C14  N31  113.52  3.000
 TV1  H8   C14  C16  117.53  3.000
 TV1  H7   C14  C16  111.20  3.000
 TV1  N31  C14  C16   89.76  3.000
 TV1  H10  C15  H9   108.36  3.000
 TV1  H10  C15  N31  113.91  3.000
 TV1  H9   C15  N31  115.51  3.000
 TV1  H10  C15  C16  111.04  3.000
 TV1  H9   C15  C16  117.83  3.000
 TV1  N31  C15  C16   89.34  3.000
 TV1  H11  C16  C15  114.70  3.000
 TV1  H11  C16  C14  115.81  3.000
 TV1  C15  C16  C14   85.19  3.000
 TV1  H11  C16  C13  111.13  3.000
 TV1  C14  C16  C13  114.85  3.000
 TV1  C15  C16  C13  112.98  3.000
 TV1  H14  C17  H13  107.81  3.000
 TV1  H14  C17  H12  107.13  3.000
 TV1  H13  C17  H12  107.31  3.000
 TV1  H14  C17  C20  111.63  3.000
 TV1  H13  C17  C20  112.34  3.000
 TV1  H12  C17  C20  110.38  3.000
 TV1  H22  C20  H21  106.58  3.000
 TV1  H22  C20  C27  108.80  3.000
 TV1  H21  C20  C27  107.75  3.000
 TV1  H22  C20  C17  109.26  3.000
 TV1  H21  C20  C17  109.19  3.000
 TV1  C27  C20  C17  114.93  3.000
 TV1  H24  C21  H23  106.04  3.000
 TV1  H24  C21  C23  109.37  3.000
 TV1  H23  C21  C23  109.54  3.000
 TV1  H24  C21  C22  109.02  3.000
 TV1  H23  C21  C22  109.79  3.000
 TV1  C23  C21  C22  112.85  3.000
 TV1  H28  C23  H27  106.42  3.000
 TV1  H28  C23  C25  109.98  3.000
 TV1  H27  C23  C25  109.83  3.000
 TV1  H28  C23  C21  109.49  3.000
 TV1  H27  C23  C21  108.96  3.000
 TV1  C25  C23  C21  112.00  3.000
 TV1  H30  C24  H29  106.76  3.000
 TV1  H30  C24  C26  108.99  3.000
 TV1  H29  C24  C26  108.18  3.000
 TV1  H30  C24  C22  109.43  3.000
 TV1  H29  C24  C22  109.48  3.000
 TV1  C26  C24  C22  113.76  3.000
 TV1  H32  C25  H31  105.36  3.000
 TV1  H32  C25  C27  109.25  3.000
 TV1  H31  C25  C27  108.18  3.000
 TV1  H32  C25  C23  109.09  3.000
 TV1  H31  C25  C23  109.71  3.000
 TV1  C27  C25  C23  114.82  3.000
 TV1  H33  C26  N32  110.13  3.000
 TV1  H33  C26  C24  108.95  3.000
 TV1  N32  C26  C24  108.72  3.000
 TV1  H33  C26  C12  107.20  3.000
 TV1  C24  C26  C12  111.27  3.000
 TV1  N32  C26  C12  110.56  3.000
 TV1  O35  C27  O34  102.31  3.000
 TV1  O35  C27  C25  111.51  3.000
 TV1  O34  C27  C25  110.93  3.000
 TV1  C25  C27  C20  111.50  3.000
 TV1  O35  C27  C20  110.59  3.000
 TV1  O34  C27  C20  109.64  3.000
 TV1  C12  N28  C6   105.93  3.000
 TV1  C11  N29  C9   119.62  3.000
 TV1  H35  N30  C12  125.06  3.000
 TV1  H35  N30  C10  126.25  3.000
 TV1  C12  N30  C10  108.43  3.000
 TV1  C18  N31  C15  118.11  3.000
 TV1  C18  N31  C14  118.25  3.000
 TV1  C15  N31  C14   91.08  3.000
 TV1  H37  N32  C26  118.26  3.000
 TV1  H37  N32  C13  119.25  3.000
 TV1  C26  N32  C13  122.44  3.000
 TV1  H38  O34  C27  108.91  3.000
 TV1  H39  O35  C27  109.20  3.000
 TV1  C19  O36  C11  118.11  3.000
 TV1  H17  C18  H16  107.88  3.000
 TV1  H17  C18  H15  107.53  3.000
 TV1  H16  C18  H15  107.87  3.000
 TV1  H17  C18  N31  110.10  3.000
 TV1  H16  C18  N31  113.24  3.000
 TV1  H15  C18  N31  110.02  3.000
 TV1  H20  C19  H19  108.76  3.000
 TV1  H20  C19  H18  109.52  3.000
 TV1  H19  C19  H18  109.59  3.000
 TV1  H20  C19  O36  111.61  3.000
 TV1  H19  C19  O36  111.58  3.000
 TV1  H18  C19  O36  105.74  3.000
 TV1  H26  C22  H25  106.20  3.000
 TV1  H26  C22  C24  109.63  3.000
 TV1  H25  C22  C24  109.89  3.000
 TV1  H26  C22  C21  109.73  3.000
 TV1  H25  C22  C21  109.09  3.000
 TV1  C24  C22  C21  112.12  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
 TV1  CONST_01  C5   C7   C3   C1    180.00   0.0  0
 TV1  CONST_02  C9   C7   C3   C1      0.00   0.0  0
 TV1  CONST_03  C9   C4   C2   C1      0.00   0.0  0
 TV1  CONST_04  N29  C9   C4   C2    180.00   0.0  0
 TV1  CONST_05  C7   C9   C4   C2      0.00   0.0  0
 TV1  CONST_06  C7   C3   C1   C2      0.00   0.0  0
 TV1  CONST_07  C8   C5   C7   C3    180.00   0.0  0
 TV1  CONST_08  N29  C9   C7   C3    180.00   0.0  0
 TV1  CONST_09  C4   C9   C7   C3      0.00   0.0  0
 TV1  CONST_10  C4   C2   C1   C3      0.00   0.0  0
 TV1  CONST_11  C11  N29  C9   C4    180.00   0.0  0
 TV1  CONST_12  C5   C7   C9   C4    180.00   0.0  0
 TV1  CONST_15  N29  C11  C8   C5      0.00   0.0  0
 TV1  CONST_16  N29  C9   C7   C5      0.00   0.0  0
 TV1  CONST_17  N30  C12  N28  C6      0.00   0.0  0
 TV1  CONST_18  C12  N30  C10  C6      0.00   0.0  0
 TV1  CONST_20  C10  C8   C5   C7    180.00   0.0  0
 TV1  CONST_21  C11  C8   C5   C7      0.00   0.0  0
 TV1  CONST_22  C11  N29  C9   C7      0.00   0.0  0
 TV1  CONST_23  N28  C6   C10  C8    180.00   0.0  0
 TV1  CONST_24  C12  N30  C10  C8    180.00   0.0  0
 TV1  CONST_25  C9   N29  C11  C8      0.00   0.0  0
 TV1  CONST_26  C9   C7   C5   C8      0.00   0.0  0
 TV1  CONST_27  C12  N28  C6   C10     0.00   0.0  0
 TV1  CONST_28  N28  C12  N30  C10     0.00   0.0  0
 TV1  CONST_29  N29  C11  C8   C10   180.00   0.0  0
 TV1  CONST_31  N30  C10  C6   N28     0.00   0.0  0
 TV1  CONST_32  O36  C11  C8   C5    180.00   0.0  0
 TV1  CONST_33  C26  C12  N28  C6    180.00   0.0  0
 TV1  CONST_34  O36  C11  N29  C9    180.00   0.0  0
 TV1  CONST_35  C26  C12  N30  C10   180.00   0.0  0
 TV1  CONST_36  O36  C11  C8   C10     0.00   0.0  0
 TV1  CONST_37  H4   C4   C2   C1    180.00   0.0  0
 TV1  CONST_38  H3   C3   C1   C2    180.00   0.0  0
 TV1  CONST_39  H5   C5   C7   C3      0.00   0.0  0
 TV1  CONST_40  H2   C2   C1   C3    180.00   0.0  0
 TV1  CONST_41  H1   C1   C2   C4    180.00   0.0  0
 TV1  CONST_42  H35  N30  C10  C6    180.00   0.0  0
 TV1  CONST_43  H6   C6   C10  C8      0.00   0.0  0
 TV1  CONST_44  C26  N32  C13  C16   180.00   0.0  0
 TV1  CONST_45  H37  N32  C13  C16     0.00   0.0  0
 TV1  CONST_46  O33  C13  N32  C26     0.00   0.0  0
 TV1  Var_01    C16  C15  N31  C14    16.51  30.0  1
 TV1  Var_02    N29  C11  O36  C19    -0.79  30.0  2
 TV1  Var_03    H15  C18  N31  C14   -67.22  30.0  3
 TV1  Var_04    H18  C19  O36  C11  -178.02  30.0  3
 TV1  Var_05    O34  C27  C20  C17  -171.98  30.0  1
 TV1  Var_06    C23  C25  C27  C20   179.07  30.0  3
 TV1  Var_07    C26  C24  C22  C21  -178.50  30.0  3
 TV1  Var_08    C27  C25  C23  C21  -179.91  30.0  3
 TV1  Var_09    C25  C23  C21  C22  -176.99  30.0  1
 TV1  Var_10    C24  C22  C21  C23   178.92  30.0  1
 TV1  Var_11    H12  C17  C20  C27   178.49  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
 TV1  chir_01  C16  C13  C15  C14  negativ
 TV1  chir_02  C26  N32  C24  C12  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
 TV1  plan-1  C6   0.020
 TV1  plan-1  C8   0.020
 TV1  plan-1  C10  0.020
 TV1  plan-1  C12  0.020
 TV1  plan-1  C26  0.020
 TV1  plan-1  N28  0.020
 TV1  plan-1  N30  0.020
 TV1  plan-1  H6   0.020
 TV1  plan-1  H35  0.020
 TV1  plan-2  C1   0.020
 TV1  plan-2  C2   0.020
 TV1  plan-2  C3   0.020
 TV1  plan-2  C4   0.020
 TV1  plan-2  C5   0.020
 TV1  plan-2  C7   0.020
 TV1  plan-2  C8   0.020
 TV1  plan-2  C9   0.020
 TV1  plan-2  C10  0.020
 TV1  plan-2  C11  0.020
 TV1  plan-2  N29  0.020
 TV1  plan-2  O36  0.020
 TV1  plan-2  H1   0.020
 TV1  plan-2  H2   0.020
 TV1  plan-2  H3   0.020
 TV1  plan-2  H4   0.020
 TV1  plan-2  H5   0.020
 TV1  plan-3  C13  0.020
 TV1  plan-3  C16  0.020
 TV1  plan-3  C26  0.020
 TV1  plan-3  N32  0.020
 TV1  plan-3  O33  0.020
 TV1  plan-3  H37  0.020

