# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 17:19:41 2021
#   Inital geometry file: a 193 line input string
#   Ligand name: (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4cc5ccccc5nc4OC
#
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
 TV7  TV7  (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide  ligand  86  41  .  2022-07-22  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_TV7
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
 TV7  C1   C  CH2   0  -0.467  65.6128  28.7058   0.1241
 TV7  N2   N  N     0  -0.445  73.0131  34.4652  -1.1554
 TV7  C3   C  CH2   0  -0.518  67.9690  29.6467  -0.0386
 TV7  C4   C  CH2   0  -0.407  68.9174  30.7073  -0.5848
 TV7  C5   C  CH2   0  -0.416  70.3638  30.4288  -0.1937
 TV7  C6   C  CH2   0  -0.422  71.3411  31.4650  -0.7343
 TV7  C9   C  CR5   0   0.474  73.6290  33.5048  -0.5140
 TV7  C10  C  CR5   0   0.322  73.7812  35.2716   0.8020
 TV7  C11  C  CR6   0  -0.090  74.1533  36.0212   1.9903
 TV7  C12  C  CR16  0  -0.267  74.4091  35.4020   3.1842
 TV7  C13  C  CR66  0   0.100  74.8316  36.1364   4.3148
 TV7  C18  C  CR66  0   0.208  74.9672  37.5335   4.1673
 TV7  C19  C  CR6   0   0.453  74.3087  37.4500   1.9753
 TV7  C20  C  CH3   0  -0.417  74.1645  39.4619   0.7515
 TV7  C21  C  CR15  0  -0.258  73.1010  35.5666  -0.3558
 TV7  C24  C  CH2   0  -0.466  78.7885  31.6286  -1.4837
 TV7  C25  C  CT    0   0.010  78.6732  32.4269  -0.2405
 TV7  C26  C  CH2   0  -0.455  78.5648  33.9307  -0.2879
 TV7  C28  C  CH2   0  -0.264  78.1144  34.5820   3.3952
 TV7  C29  C  CH3   0  -0.684  78.2035  36.0945   3.5015
 TV7  N1   N  N     0  -0.494  74.6886  38.1529   2.9926
 TV7  C2   C  CT    0   0.501  66.4933  29.8492  -0.4034
 TV7  C7   C  CH2   0  -0.459  72.7770  31.1444  -0.3436
 TV7  C8   C  CH1   0  -0.149  73.8116  32.0870  -0.9644
 TV7  C14  C  CR16  0  -0.314  75.1383  35.5315   5.5502
 TV7  N3   N  NH1   0  -0.679  75.1378  31.6196  -0.6160
 TV7  O1   O  OH1   0  -0.675  66.0191  31.0887   0.0558
 TV7  C15  C  CR16  0  -0.262  75.5736  36.2942   6.6028
 TV7  O2   O  O2    0  -0.461  74.0392  38.0475   0.8201
 TV7  O3   O  O     0  -0.492  76.1966  32.9376  -2.0966
 TV7  C22  C  C     0   0.611  76.2536  32.0982  -1.2081
 TV7  C23  C  CH1   0  -0.430  77.5200  31.5337  -0.6774
 TV7  C31  C  CH2   0  -0.441  79.3932  31.9857   1.0120
 TV7  C30  C  CH2   0  -0.272  78.7268  32.5853   2.2409
 TV7  N4   N  NT    0  -0.413  78.6717  34.0352   2.1697
 TV7  C27  C  CH2   0  -0.276  77.9452  34.4702   0.9921
 TV7  O    O  OH1   0  -0.671  66.3285  29.9639  -1.7951
 TV7  C    C  CH3   0  -0.691  65.6032  28.5445   1.6386
 TV7  N    N  NR15  0  -0.668  74.0932  33.9395   0.6730
 TV7  C17  C  CR16  0  -0.292  75.4105  38.2988   5.2631
 TV7  C16  C  CR16  0  -0.261  75.7102  37.6874   6.4548
 TV7  H1   H  HCH2  0   0.233  64.5922  28.8848  -0.2270
 TV7  H2   H  HCH2  0   0.218  65.9399  27.7672  -0.3352
 TV7  H4   H  HCH2  0   0.229  68.2809  28.6586  -0.3949
 TV7  H5   H  HCH2  0   0.231  68.0676  29.6054   1.0516
 TV7  H6   H  HCH2  0   0.214  68.6280  31.6950  -0.2145
 TV7  H7   H  HCH2  0   0.217  68.8399  30.7510  -1.6743
 TV7  H8   H  HCH2  0   0.213  70.6530  29.4369  -0.5573
 TV7  H9   H  HCH2  0   0.213  70.4464  30.3872   0.8979
 TV7  H10  H  HCH2  0   0.227  71.0619  32.4563  -0.3666
 TV7  H11  H  HCH2  0   0.219  71.2618  31.5079  -1.8256
 TV7  H12  H  HCR6  0   0.269  74.2795  34.3306   3.2884
 TV7  H13  H  HCH3  0   0.249  73.9075  39.7316  -0.2690
 TV7  H14  H  HCH3  0   0.233  73.4815  39.9582   1.4413
 TV7  H15  H  HCH3  0   0.233  75.1819  39.7874   0.9694
 TV7  H16  H  HCR5  0   0.257  72.6653  36.5069  -0.6494
 TV7  H17  H  HCH2  0   0.259  79.4317  30.7568  -1.4936
 TV7  H18  H  HCH2  0   0.257  78.7281  32.1540  -2.4296
 TV7  H19  H  HCH2  0   0.232  79.5737  34.3410  -0.4004
 TV7  H20  H  HCH2  0   0.245  77.9884  34.2744  -1.1449
 TV7  H21  H  HCH2  0   0.184  77.0625  34.2719   3.5280
 TV7  H22  H  HCH2  0   0.226  78.6652  34.1421   4.2308
 TV7  H23  H  HCH3  0   0.236  77.8866  36.4075   4.4965
 TV7  H24  H  HCH3  0   0.225  79.2271  36.4381   3.3442
 TV7  H25  H  HCH3  0   0.222  77.5584  36.6084   2.7888
 TV7  H26  H  HCH2  0   0.248  73.0190  30.1279  -0.6673
 TV7  H27  H  HCH2  0   0.233  72.8772  31.1606   0.7469
 TV7  H28  H  HCH1  0   0.272  73.6882  32.0743  -2.0509
 TV7  H29  H  HCR6  0   0.260  75.0321  34.4583   5.6540
 TV7  H30  H  HNH1  0   0.406  75.2211  30.9092   0.0939
 TV7  H31  H  HOH1  0   0.453  66.3709  31.2584   0.9347
 TV7  H32  H  HCR6  0   0.260  75.8155  35.8292   7.5493
 TV7  H33  H  HCH1  0   0.270  77.4017  30.6362  -0.0781
 TV7  H34  H  HCH2  0   0.235  79.4034  30.8966   1.0987
 TV7  H35  H  HCH2  0   0.233  80.4360  32.3139   0.9646
 TV7  H36  H  HCH2  0   0.183  77.7158  32.1506   2.3543
 TV7  H37  H  HCH2  0   0.236  79.2871  32.3008   3.1351
 TV7  H39  H  HCH2  0   0.241  77.9411  35.5602   0.9490
 TV7  H40  H  HCH2  0   0.166  76.8848  34.1598   1.0414
 TV7  H41  H  HOH1  0   0.449  66.5687  29.1253  -2.2024
 TV7  H42  H  HCH3  0   0.239  64.8924  27.7716   1.9313
 TV7  H43  H  HCH3  0   0.228  66.5769  28.2502   2.0307
 TV7  H44  H  HCH3  0   0.220  65.3010  29.4639   2.1429
 TV7  H45  H  HNR5  0   0.405  74.6500  33.3944   1.3126
 TV7  H46  H  HCR6  0   0.259  75.5136  39.3698   5.1437
 TV7  H47  H  HCR6  0   0.261  76.0549  38.2802   7.2922

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
 TV7  O3   C22  double    1.224  0.020  1.224
 TV7  O    C2   single    1.406  0.020  1.406
 TV7  C24  C23  single    1.506  0.020  1.506
 TV7  C24  C25  single    1.482  0.020  1.482
 TV7  C22  C23  single    1.485  0.020  1.485
 TV7  C22  N3   single    1.351  0.020  1.351
 TV7  N2   C9   aromatic  1.309  0.020  1.309
 TV7  N2   C21  aromatic  1.364  0.020  1.364
 TV7  C8   N3   single    1.449  0.020  1.449
 TV7  C8   C9   single    1.499  0.020  1.499
 TV7  C8   C7   single    1.531  0.020  1.531
 TV7  C23  C25  single    1.523  0.020  1.523
 TV7  O1   C2   single    1.404  0.020  1.404
 TV7  C6   C7   single    1.522  0.020  1.522
 TV7  C6   C5   single    1.524  0.020  1.524
 TV7  C4   C5   single    1.524  0.020  1.524
 TV7  C4   C3   single    1.524  0.020  1.524
 TV7  C26  C25  single    1.508  0.020  1.508
 TV7  C26  C27  single    1.521  0.020  1.521
 TV7  C2   C3   single    1.534  0.020  1.534
 TV7  C2   C1   single    1.537  0.020  1.537
 TV7  C25  C31  single    1.511  0.020  1.511
 TV7  C9   N    aromatic  1.347  0.020  1.347
 TV7  C21  C10  aromatic  1.375  0.020  1.375
 TV7  C1   C    single    1.523  0.020  1.523
 TV7  C27  N4   single    1.450  0.020  1.450
 TV7  C31  C30  single    1.521  0.020  1.521
 TV7  N    C10  aromatic  1.374  0.020  1.374
 TV7  C10  C11  single    1.453  0.020  1.453
 TV7  O2   C20  single    1.422  0.020  1.422
 TV7  O2   C19  single    1.328  0.020  1.328
 TV7  N4   C30  single    1.453  0.020  1.453
 TV7  N4   C28  single    1.453  0.020  1.453
 TV7  C11  C19  aromatic  1.437  0.020  1.437
 TV7  C11  C12  aromatic  1.369  0.020  1.369
 TV7  C19  N1   aromatic  1.294  0.020  1.294
 TV7  C29  C28  single    1.519  0.020  1.519
 TV7  N1   C18  aromatic  1.357  0.020  1.357
 TV7  C12  C13  aromatic  1.413  0.020  1.413
 TV7  C18  C13  aromatic  1.411  0.020  1.411
 TV7  C18  C17  aromatic  1.408  0.020  1.408
 TV7  C13  C14  aromatic  1.409  0.020  1.409
 TV7  C17  C16  aromatic  1.372  0.020  1.372
 TV7  C14  C15  aromatic  1.371  0.020  1.371
 TV7  C16  C15  aromatic  1.408  0.020  1.408
 TV7  C1   H1   single    0.970  0.020  1.090
 TV7  C1   H2   single    0.970  0.020  1.090
 TV7  C3   H4   single    0.970  0.020  1.090
 TV7  C3   H5   single    0.970  0.020  1.090
 TV7  C4   H6   single    0.970  0.020  1.090
 TV7  C4   H7   single    0.970  0.020  1.090
 TV7  C5   H8   single    0.970  0.020  1.090
 TV7  C5   H9   single    0.970  0.020  1.090
 TV7  C6   H10  single    0.970  0.020  1.090
 TV7  C6   H11  single    0.970  0.020  1.090
 TV7  C12  H12  single    0.930  0.020  1.080
 TV7  C20  H13  single    0.970  0.020  1.090
 TV7  C20  H14  single    0.970  0.020  1.090
 TV7  C20  H15  single    0.970  0.020  1.090
 TV7  C21  H16  single    0.930  0.020  1.080
 TV7  C24  H17  single    0.970  0.020  1.090
 TV7  C24  H18  single    0.970  0.020  1.090
 TV7  C26  H19  single    0.970  0.020  1.090
 TV7  C26  H20  single    0.970  0.020  1.090
 TV7  C28  H21  single    0.970  0.020  1.090
 TV7  C28  H22  single    0.970  0.020  1.090
 TV7  C29  H23  single    0.970  0.020  1.090
 TV7  C29  H24  single    0.970  0.020  1.090
 TV7  C29  H25  single    0.970  0.020  1.090
 TV7  C7   H26  single    0.970  0.020  1.090
 TV7  C7   H27  single    0.970  0.020  1.090
 TV7  C8   H28  single    0.970  0.020  1.090
 TV7  C14  H29  single    0.930  0.020  1.080
 TV7  N3   H30  single    0.860  0.020  1.020
 TV7  O1   H31  single    0.850  0.020  0.980
 TV7  C15  H32  single    0.930  0.020  1.080
 TV7  C23  H33  single    0.970  0.020  1.090
 TV7  C31  H34  single    0.970  0.020  1.090
 TV7  C31  H35  single    0.970  0.020  1.090
 TV7  C30  H36  single    0.970  0.020  1.090
 TV7  C30  H37  single    0.970  0.020  1.090
 TV7  C27  H39  single    0.970  0.020  1.090
 TV7  C27  H40  single    0.970  0.020  1.090
 TV7  O    H41  single    0.850  0.020  0.980
 TV7  C    H42  single    0.970  0.020  1.090
 TV7  C    H43  single    0.970  0.020  1.090
 TV7  C    H44  single    0.970  0.020  1.090
 TV7  N    H45  single    0.860  0.020  1.020
 TV7  C17  H46  single    0.930  0.020  1.080
 TV7  C16  H47  single    0.930  0.020  1.080

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
 TV7  H2   C1   H1   106.52  3.000
 TV7  H2   C1   C    109.16  3.000
 TV7  H1   C1   C    109.30  3.000
 TV7  H2   C1   C2   108.83  3.000
 TV7  H1   C1   C2   107.62  3.000
 TV7  C    C1   C2   115.07  3.000
 TV7  C21  N2   C9   105.96  3.000
 TV7  H5   C3   H4   105.31  3.000
 TV7  H5   C3   C2   109.17  3.000
 TV7  H4   C3   C2   108.40  3.000
 TV7  H5   C3   C4   109.09  3.000
 TV7  H4   C3   C4   109.50  3.000
 TV7  C2   C3   C4   114.94  3.000
 TV7  H7   C4   H6   106.42  3.000
 TV7  H7   C4   C5   109.29  3.000
 TV7  H6   C4   C5   109.22  3.000
 TV7  H7   C4   C3   109.93  3.000
 TV7  H6   C4   C3   110.02  3.000
 TV7  C5   C4   C3   111.81  3.000
 TV7  H9   C5   H8   106.05  3.000
 TV7  H9   C5   C6   109.33  3.000
 TV7  H8   C5   C6   109.19  3.000
 TV7  H9   C5   C4   109.53  3.000
 TV7  H8   C5   C4   109.33  3.000
 TV7  C6   C5   C4   113.17  3.000
 TV7  H11  C6   H10  106.32  3.000
 TV7  H11  C6   C7   109.41  3.000
 TV7  H10  C6   C7   110.21  3.000
 TV7  H11  C6   C5   109.50  3.000
 TV7  H10  C6   C5   109.48  3.000
 TV7  C7   C6   C5   111.76  3.000
 TV7  N    C9   C8   121.89  3.000
 TV7  N    C9   N2   110.93  3.000
 TV7  C8   C9   N2   127.17  3.000
 TV7  N    C10  C21  103.96  3.000
 TV7  N    C10  C11  121.24  3.000
 TV7  C21  C10  C11  134.79  3.000
 TV7  C19  C11  C12  116.01  3.000
 TV7  C12  C11  C10  121.84  3.000
 TV7  C19  C11  C10  122.13  3.000
 TV7  H12  C12  C13  118.20  3.000
 TV7  H12  C12  C11  120.55  3.000
 TV7  C13  C12  C11  121.24  3.000
 TV7  C14  C13  C18  119.71  3.000
 TV7  C14  C13  C12  122.92  3.000
 TV7  C18  C13  C12  117.36  3.000
 TV7  C17  C18  N1   119.35  3.000
 TV7  C17  C18  C13  119.13  3.000
 TV7  N1   C18  C13  121.51  3.000
 TV7  O2   C19  N1   119.94  3.000
 TV7  N1   C19  C11  124.31  3.000
 TV7  O2   C19  C11  115.75  3.000
 TV7  H15  C20  H14  108.79  3.000
 TV7  H15  C20  H13  109.54  3.000
 TV7  H14  C20  H13  109.46  3.000
 TV7  H15  C20  O2   111.70  3.000
 TV7  H14  C20  O2   111.54  3.000
 TV7  H13  C20  O2   105.75  3.000
 TV7  H16  C21  C10  128.09  3.000
 TV7  H16  C21  N2   121.28  3.000
 TV7  C10  C21  N2   110.63  3.000
 TV7  H18  C24  H17  114.53  3.000
 TV7  H18  C24  C23  116.80  3.000
 TV7  H17  C24  C23  117.02  3.000
 TV7  H18  C24  C25  117.82  3.000
 TV7  H17  C24  C25  119.17  3.000
 TV7  C23  C24  C25   61.27  3.000
 TV7  C31  C25  C23  115.31  3.000
 TV7  C31  C25  C26  110.58  3.000
 TV7  C23  C25  C26  121.42  3.000
 TV7  C31  C25  C24  120.08  3.000
 TV7  C26  C25  C24  121.08  3.000
 TV7  C23  C25  C24   60.15  3.000
 TV7  H20  C26  H19  106.78  3.000
 TV7  H20  C26  C27  109.56  3.000
 TV7  H19  C26  C27  109.21  3.000
 TV7  H20  C26  C25  112.18  3.000
 TV7  H19  C26  C25  108.09  3.000
 TV7  C27  C26  C25  110.88  3.000
 TV7  H22  C28  H21  105.96  3.000
 TV7  H22  C28  N4   107.46  3.000
 TV7  H21  C28  N4   111.16  3.000
 TV7  H22  C28  C29  108.51  3.000
 TV7  H21  C28  C29  109.09  3.000
 TV7  N4   C28  C29  114.29  3.000
 TV7  H25  C29  H24  108.21  3.000
 TV7  H25  C29  H23  106.82  3.000
 TV7  H24  C29  H23  108.30  3.000
 TV7  H25  C29  C28  112.89  3.000
 TV7  H24  C29  C28  111.01  3.000
 TV7  H23  C29  C28  109.44  3.000
 TV7  C19  N1   C18  119.54  3.000
 TV7  O    C2   O1   102.24  3.000
 TV7  O1   C2   C3   111.33  3.000
 TV7  O    C2   C3   111.04  3.000
 TV7  C3   C2   C1   111.81  3.000
 TV7  O1   C2   C1   110.55  3.000
 TV7  O    C2   C1   109.47  3.000
 TV7  H27  C7   H26  106.75  3.000
 TV7  H27  C7   C8   109.44  3.000
 TV7  H26  C7   C8   107.61  3.000
 TV7  H27  C7   C6   109.80  3.000
 TV7  H26  C7   C6   109.17  3.000
 TV7  C8   C7   C6   113.81  3.000
 TV7  H28  C8   N3   109.79  3.000
 TV7  H28  C8   C7   108.63  3.000
 TV7  N3   C8   C7   108.81  3.000
 TV7  H28  C8   C9   107.21  3.000
 TV7  C7   C8   C9   112.22  3.000
 TV7  N3   C8   C9   110.15  3.000
 TV7  H29  C14  C15  120.58  3.000
 TV7  H29  C14  C13  119.20  3.000
 TV7  C15  C14  C13  120.22  3.000
 TV7  H30  N3   C22  119.35  3.000
 TV7  H30  N3   C8   118.20  3.000
 TV7  C22  N3   C8   122.44  3.000
 TV7  H31  O1   C2   109.33  3.000
 TV7  H32  C15  C16  119.71  3.000
 TV7  H32  C15  C14  120.24  3.000
 TV7  C16  C15  C14  120.05  3.000
 TV7  C20  O2   C19  118.14  3.000
 TV7  C23  C22  O3   124.06  3.000
 TV7  C23  C22  N3   114.41  3.000
 TV7  O3   C22  N3   121.53  3.000
 TV7  H33  C23  C22  114.75  3.000
 TV7  H33  C23  C25  114.14  3.000
 TV7  C22  C23  C25  121.71  3.000
 TV7  H33  C23  C24  116.06  3.000
 TV7  C25  C23  C24   58.58  3.000
 TV7  C22  C23  C24  120.21  3.000
 TV7  H35  C31  H34  107.07  3.000
 TV7  H35  C31  C30  109.53  3.000
 TV7  H34  C31  C30  109.45  3.000
 TV7  H35  C31  C25  109.31  3.000
 TV7  H34  C31  C25  111.19  3.000
 TV7  C30  C31  C25  110.24  3.000
 TV7  H37  C30  H36  106.40  3.000
 TV7  H37  C30  N4   108.62  3.000
 TV7  H36  C30  N4   111.25  3.000
 TV7  H37  C30  C31  109.50  3.000
 TV7  H36  C30  C31  109.16  3.000
 TV7  N4   C30  C31  111.75  3.000
 TV7  C27  N4   C30  110.99  3.000
 TV7  C30  N4   C28  110.41  3.000
 TV7  C27  N4   C28  112.32  3.000
 TV7  H40  C27  H39  106.18  3.000
 TV7  H40  C27  N4   111.09  3.000
 TV7  H39  C27  N4   109.49  3.000
 TV7  H40  C27  C26  109.18  3.000
 TV7  H39  C27  C26  108.82  3.000
 TV7  N4   C27  C26  111.89  3.000
 TV7  H41  O    C2   108.57  3.000
 TV7  H44  C    H43  107.97  3.000
 TV7  H44  C    H42  107.02  3.000
 TV7  H43  C    H42  107.12  3.000
 TV7  H44  C    C1   111.84  3.000
 TV7  H43  C    C1   112.37  3.000
 TV7  H42  C    C1   110.26  3.000
 TV7  H45  N    C10  126.16  3.000
 TV7  H45  N    C9   125.10  3.000
 TV7  C10  N    C9   108.51  3.000
 TV7  H46  C17  C16  121.04  3.000
 TV7  H46  C17  C18  118.81  3.000
 TV7  C16  C17  C18  120.16  3.000
 TV7  H47  C16  C17  119.83  3.000
 TV7  H47  C16  C15  119.45  3.000
 TV7  C17  C16  C15  120.73  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
 TV7  CONST_01  C10  N    C9   N2      0.00   0.0  0
 TV7  CONST_02  N    C10  C21  N2      0.00   0.0  0
 TV7  CONST_03  C11  C10  C21  N2    180.00   0.0  0
 TV7  CONST_04  C10  C21  N2   C9      0.00   0.0  0
 TV7  CONST_05  C21  C10  N    C9      0.00   0.0  0
 TV7  CONST_06  C11  C10  N    C9    180.00   0.0  0
 TV7  CONST_07  N1   C19  C11  C10   180.00   0.0  0
 TV7  CONST_08  C13  C12  C11  C10   180.00   0.0  0
 TV7  CONST_09  C18  N1   C19  C11     0.00   0.0  0
 TV7  CONST_10  C18  C13  C12  C11     0.00   0.0  0
 TV7  CONST_11  C14  C13  C12  C11   180.00   0.0  0
 TV7  CONST_14  N1   C19  C11  C12     0.00   0.0  0
 TV7  CONST_15  N1   C18  C13  C12     0.00   0.0  0
 TV7  CONST_16  C17  C18  C13  C12   180.00   0.0  0
 TV7  CONST_17  C15  C14  C13  C12   180.00   0.0  0
 TV7  CONST_18  C19  C11  C12  C13     0.00   0.0  0
 TV7  CONST_19  C19  N1   C18  C13     0.00   0.0  0
 TV7  CONST_20  C16  C17  C18  C13     0.00   0.0  0
 TV7  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 TV7  CONST_22  C15  C14  C13  C18     0.00   0.0  0
 TV7  CONST_23  C15  C16  C17  C18     0.00   0.0  0
 TV7  CONST_26  C17  C18  N1   C19   180.00   0.0  0
 TV7  CONST_27  N    C9   N2   C21     0.00   0.0  0
 TV7  CONST_28  C14  C13  C18  N1    180.00   0.0  0
 TV7  CONST_29  C16  C17  C18  N1    180.00   0.0  0
 TV7  CONST_30  C17  C18  C13  C14     0.00   0.0  0
 TV7  CONST_31  C17  C16  C15  C14     0.00   0.0  0
 TV7  CONST_32  C8   C9   N    C10   180.00   0.0  0
 TV7  CONST_33  O2   C19  C11  C10     0.00   0.0  0
 TV7  CONST_34  O2   C19  C11  C12   180.00   0.0  0
 TV7  CONST_35  O2   C19  N1   C18   180.00   0.0  0
 TV7  CONST_36  C8   C9   N2   C21   180.00   0.0  0
 TV7  CONST_37  H45  N    C9   N2    180.00   0.0  0
 TV7  CONST_38  H16  C21  N2   C9    180.00   0.0  0
 TV7  CONST_39  H12  C12  C11  C10     0.00   0.0  0
 TV7  CONST_40  H29  C14  C13  C12     0.00   0.0  0
 TV7  CONST_41  H46  C17  C18  C13   180.00   0.0  0
 TV7  CONST_42  H32  C15  C14  C13   180.00   0.0  0
 TV7  CONST_43  H47  C16  C17  C18   180.00   0.0  0
 TV7  CONST_44  C23  C22  N3   C8    180.00   0.0  0
 TV7  CONST_45  H30  N3   C22  C23     0.00   0.0  0
 TV7  CONST_46  O3   C22  N3   C8      0.00   0.0  0
 TV7  Var_01    C26  C25  C23  C24   110.30  30.0  3
 TV7  Var_02    C27  C26  C25  C24   158.55  30.0  1
 TV7  Var_03    C30  C31  C25  C24  -157.63  30.0  1
 TV7  Var_04    N4   C27  C26  C25    55.31  30.0  1
 TV7  Var_05    N4   C30  C31  C25   -56.70  30.0  1
 TV7  Var_06    C30  N4   C27  C26   -57.79  30.0  1
 TV7  Var_07    C27  N4   C30  C31    58.67  30.0  1
 TV7  Var_08    N1   C19  O2   C20    -0.82  30.0  2
 TV7  Var_09    O3   C22  C23  C24   -19.57  30.0  2
 TV7  Var_10    H13  C20  O2   C19   179.61  30.0  3
 TV7  Var_11    H23  C29  C28  N4   -172.63  30.0  3
 TV7  Var_12    C4   C3   C2   C1    177.21  30.0  3
 TV7  Var_13    C6   C5   C4   C3    179.51  30.0  3
 TV7  Var_14    C    C1   C2   C3     61.45  30.0  3
 TV7  Var_15    C7   C6   C5   C4   -179.10  30.0  1
 TV7  Var_16    C8   C7   C6   C5    174.94  30.0  3
 TV7  Var_17    C2   C3   C4   C5   -179.37  30.0  3
 TV7  Var_18    H42  C    C1   C2    175.18  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
 TV7  chir_01  C8   N3   C9   C7   positiv
 TV7  chir_02  C23  C24  C22  C25  both

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
 TV7  plan-1  N2   0.020
 TV7  plan-1  C9   0.020
 TV7  plan-1  C10  0.020
 TV7  plan-1  C11  0.020
 TV7  plan-1  C21  0.020
 TV7  plan-1  C8   0.020
 TV7  plan-1  N    0.020
 TV7  plan-1  H16  0.020
 TV7  plan-1  H45  0.020
 TV7  plan-2  C8   0.020
 TV7  plan-2  N3   0.020
 TV7  plan-2  O3   0.020
 TV7  plan-2  C22  0.020
 TV7  plan-2  C23  0.020
 TV7  plan-2  H30  0.020
 TV7  plan-3  C10  0.020
 TV7  plan-3  C11  0.020
 TV7  plan-3  C12  0.020
 TV7  plan-3  C13  0.020
 TV7  plan-3  C18  0.020
 TV7  plan-3  C19  0.020
 TV7  plan-3  N1   0.020
 TV7  plan-3  C14  0.020
 TV7  plan-3  C15  0.020
 TV7  plan-3  O2   0.020
 TV7  plan-3  C17  0.020
 TV7  plan-3  C16  0.020
 TV7  plan-3  H12  0.020
 TV7  plan-3  H29  0.020
 TV7  plan-3  H32  0.020
 TV7  plan-3  H46  0.020
 TV7  plan-3  H47  0.020

