# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 14:11:12 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(C(=O)NC4[C@H]5CC6C[C@@H]4CC(C6)(C5)C(N)=O)c7ccccc37
#
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
 19V  19V  4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide  ligand  87  42  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_19V
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
 19V  C1   C  CR16  0  -0.010    5.1882   0.3348   0.4957
 19V  C2   C  C     0  -0.281    5.7401   1.7315   0.8031
 19V  C3   C  C     0  -0.403    6.9579   1.5843   1.7179
 19V  C4   C  CR6   0  -0.254    8.0553   0.7650   1.0277
 19V  C5   C  CH2   0  -0.419    7.4805  -0.6194   0.6731
 19V  C6   C  CR16  0  -0.255    6.2670  -0.4676  -0.2462
 19V  C8   C  C     0  -0.433    6.6806   0.2504  -1.5309
 19V  C9   C  C     0  -0.411    8.4597   1.4769  -0.2783
 19V  C10  C  C     0  -0.240    7.2416   1.6312  -1.1895
 19V  C11  C  C     0   0.568    9.2635   0.6209   1.9501
 19V  C15  C  CR16  0  -0.299    1.6790  -2.4335  -2.1996
 19V  C16  C  CR6   0   0.284    1.1049  -1.3901  -1.4774
 19V  C18  C  CH2   0  -0.289   -0.0227   0.6375   0.0824
 19V  C20  C  CR6   0   0.402   -2.2641  -0.1394  -0.5105
 19V  C21  C  CR16  0  -0.333   -3.0816  -0.2322  -1.6394
 19V  C24  C  CR16  0  -0.169   -4.0668   0.4024   0.7960
 19V  C25  C  CH2   0  -0.303   -6.8160   0.9024   1.2239
 19V  C26  C  CH2   0  -0.294   -8.2458   1.4077   1.1675
 19V  C28  C  CH2   0  -0.297   -7.2615  -0.3622  -0.7799
 19V  C31  C  CH3   0  -0.663  -11.0137   2.0282   0.2047
 19V  C32  C  CH3   0  -0.675  -11.3729  -0.4371   0.0753
 19V  N7   N  NT    0  -0.426   -9.1242   0.4133   0.5844
 19V  C30  C  CH3   0  -0.651  -10.8957   0.6047   2.2582
 19V  C27  C  CH2   0  -0.296   -8.6800   0.1761  -0.7741
 19V  N6   N  NT    0  -0.518   -6.3445   0.5407  -0.0983
 19V  C23  C  CR6   0   0.289   -4.9852   0.3001  -0.2530
 19V  C22  C  CR16  0  -0.234   -4.4349  -0.0235  -1.5043
 19V  N5   N  N     0  -0.414   -2.7618   0.1860   0.6667
 19V  N3   N  NT    0  -0.600   -0.8783  -0.3237  -0.5809
 19V  C19  C  CH2   0  -0.353    1.1827   0.9198  -0.7983
 19V  C17  C  CR6   0   0.342   -0.2855  -1.3882  -1.2414
 19V  C14  C  CR16  0  -0.353   -1.0246  -2.5004  -1.6693
 19V  C13  C  CR16  0  -0.260   -0.4304  -3.5423  -2.3564
 19V  C12  C  CR16  0  -0.290    0.9293  -3.5092  -2.6387
 19V  N4   N  NT    0  -0.602    1.9054  -0.3193  -1.0345
 19V  C33  C  C     0   0.700    3.0854  -0.6059  -0.3452
 19V  O2   O  O     0  -0.505    3.3260  -1.7141   0.1071
 19V  N1   N  NH1   0  -0.689    3.9371   0.4357  -0.2301
 19V  C7   C  C     0  -0.447    6.1654   2.4516  -0.4800
 19V  O1   O  O     0  -0.484    9.3023   1.1169   3.0682
 19V  N2   N  NH2   0  -0.807   10.2930  -0.0881   1.4571
 19V  H1   H  HCR6  0   0.247    4.9737  -0.1671   1.4446
 19V  H2   H  H     0   0.244    4.9746   2.3131   1.3258
 19V  H3   H  H     0   0.236    7.3347   2.5767   1.9763
 19V  H4   H  H     0   0.236    6.6633   1.1046   2.6546
 19V  H5   H  HCH2  0   0.234    8.2291  -1.2377   0.1696
 19V  H6   H  HCH2  0   0.243    7.1958  -1.1517   1.5866
 19V  H7   H  HCR6  0   0.246    5.8785  -1.4605  -0.4820
 19V  H8   H  H     0   0.232    7.4313  -0.3453  -2.0594
 19V  H9   H  H     0   0.231    5.8290   0.3457  -2.2110
 19V  H10  H  H     0   0.240    8.8893   2.4582  -0.0508
 19V  H11  H  H     0   0.230    9.2315   0.9085  -0.8058
 19V  H12  H  H     0   0.235    7.5479   2.1428  -2.1063
 19V  H13  H  HCR6  0   0.255    2.7366  -2.3954  -2.4241
 19V  H14  H  HCH2  0   0.261   -0.5814   1.5581   0.2419
 19V  H15  H  HCH2  0   0.241    0.3124   0.2820   1.0621
 19V  H16  H  HCR6  0   0.281   -2.6642  -0.4511  -2.6129
 19V  H17  H  HCR6  0   0.267   -4.3894   0.6618   1.7960
 19V  H19  H  HCH2  0   0.213   -6.7517   0.0557   1.9237
 19V  H20  H  HCH2  0   0.246   -8.5501   1.6403   2.1868
 19V  H21  H  HCH2  0   0.198   -8.2546   2.3544   0.6031
 19V  H22  H  HCH2  0   0.215   -7.2521  -1.3547  -0.3073
 19V  H23  H  HCH2  0   0.251   -6.9600  -0.4927  -1.8174
 19V  H24  H  HCH3  0   0.227  -10.7993   2.1177  -0.8624
 19V  H25  H  HCH3  0   0.228  -12.0901   2.1557   0.3312
 19V  H26  H  HCH3  0   0.227  -10.5253   2.8588   0.7165
 19V  H27  H  HCH3  0   0.230  -11.0087  -1.4252   0.3631
 19V  H28  H  HCH3  0   0.234  -12.4198  -0.3646   0.3718
 19V  H29  H  HCH3  0   0.231  -11.3497  -0.3668  -1.0125
 19V  H31  H  HCH3  0   0.227  -10.4516   1.4216   2.8279
 19V  H32  H  HCH3  0   0.227  -11.9745   0.6690   2.4047
 19V  H33  H  HCH3  0   0.227  -10.5519  -0.3375   2.6889
 19V  H34  H  HCH2  0   0.196   -8.7192   1.0854  -1.3963
 19V  H35  H  HCH2  0   0.250   -9.3033  -0.5740  -1.2571
 19V  H36  H  HCR6  0   0.278   -5.0573  -0.0792  -2.3870
 19V  H37  H  HCH2  0   0.260    0.8633   1.3571  -1.7468
 19V  H38  H  HCH2  0   0.265    1.8196   1.6445  -0.2985
 19V  H39  H  HCR6  0   0.272   -2.0813  -2.5603  -1.4484
 19V  H40  H  HCR6  0   0.251   -1.0366  -4.3820  -2.6705
 19V  H41  H  HCR6  0   0.248    1.4012  -4.3088  -3.1934
 19V  H42  H  HNH1  0   0.402    3.7904   1.2456  -0.8102
 19V  H43  H  H     0   0.233    5.3206   2.6216  -1.1556
 19V  H44  H  H     0   0.238    6.5485   3.4443  -0.2258
 19V  H45  H  HNH2  0   0.401   10.2785  -0.5074   0.5441
 19V  H46  H  HNH2  0   0.399   11.1225  -0.2277   2.0105
 19V  H18  H  HCH2  0   0.247   -6.1961   1.7067   1.6231
 19V  C29  C  CT    0   0.094  -10.5673   0.6695   0.7628

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
 19V  C32  C29  single    1.532  0.020  1.532
 19V  C30  C29  single    1.532  0.020  1.532
 19V  C26  N7   single    1.449  0.020  1.449
 19V  C26  C25  single    1.517  0.020  1.517
 19V  C29  N7   single    1.476  0.020  1.476
 19V  C29  C31  single    1.535  0.020  1.535
 19V  N7   C27  single    1.449  0.020  1.449
 19V  C25  N6   single    1.450  0.020  1.450
 19V  C13  C12  aromatic  1.389  0.020  1.389
 19V  C13  C14  aromatic  1.382  0.020  1.382
 19V  C27  C28  single    1.517  0.020  1.517
 19V  C22  C21  aromatic  1.376  0.020  1.376
 19V  C22  C23  aromatic  1.405  0.020  1.405
 19V  C12  C15  aromatic  1.383  0.020  1.383
 19V  N6   C23  single    1.389  0.020  1.389
 19V  N6   C28  single    1.456  0.020  1.456
 19V  C21  C20  aromatic  1.397  0.020  1.397
 19V  C14  C17  aromatic  1.402  0.020  1.402
 19V  C23  C24  aromatic  1.398  0.020  1.398
 19V  C15  C16  aromatic  1.393  0.020  1.393
 19V  C17  C16  aromatic  1.410  0.020  1.410
 19V  C17  N3   single    1.386  0.020  1.386
 19V  C20  N3   single    1.400  0.020  1.400
 19V  C20  N5   aromatic  1.319  0.020  1.319
 19V  C16  N4   single    1.408  0.020  1.408
 19V  C24  N5   aromatic  1.329  0.020  1.329
 19V  N3   C18  single    1.448  0.020  1.448
 19V  N4   C19  single    1.454  0.020  1.454
 19V  N4   C33  single    1.396  0.020  1.396
 19V  C19  C18  single    1.519  0.020  1.519
 19V  C8   C10  single    1.529  0.020  1.529
 19V  C8   C6   single    1.529  0.020  1.529
 19V  C10  C7   single    1.528  0.020  1.528
 19V  C10  C9   single    1.529  0.020  1.529
 19V  N1   C33  single    1.350  0.020  1.350
 19V  N1   C1   single    1.450  0.020  1.450
 19V  C33  O2   double    1.221  0.020  1.221
 19V  C7   C2   single    1.532  0.020  1.532
 19V  C6   C1   single    1.536  0.020  1.536
 19V  C6   C5   single    1.530  0.020  1.530
 19V  C1   C2   single    1.533  0.020  1.533
 19V  C9   C4   single    1.541  0.020  1.541
 19V  C2   C3   single    1.530  0.020  1.530
 19V  C5   C4   single    1.540  0.020  1.540
 19V  C4   C3   single    1.534  0.020  1.534
 19V  C4   C11  single    1.527  0.020  1.527
 19V  O1   C11  double    1.224  0.020  1.224
 19V  C11  N2   single    1.344  0.020  1.344
 19V  C1   H1   single    0.970  0.020  1.090
 19V  C2   H2   single    0.970  0.020  1.090
 19V  C3   H3   single    0.970  0.020  1.090
 19V  C3   H4   single    0.970  0.020  1.090
 19V  C5   H5   single    0.970  0.020  1.090
 19V  C5   H6   single    0.970  0.020  1.090
 19V  C6   H7   single    0.970  0.020  1.090
 19V  C8   H8   single    0.970  0.020  1.090
 19V  C8   H9   single    0.970  0.020  1.090
 19V  C9   H10  single    0.970  0.020  1.090
 19V  C9   H11  single    0.970  0.020  1.090
 19V  C10  H12  single    0.970  0.020  1.090
 19V  C15  H13  single    0.930  0.020  1.080
 19V  C18  H14  single    0.970  0.020  1.090
 19V  C18  H15  single    0.970  0.020  1.090
 19V  C21  H16  single    0.930  0.020  1.080
 19V  C24  H17  single    0.930  0.020  1.080
 19V  C25  H18  single    0.970  0.020  1.090
 19V  C25  H19  single    0.970  0.020  1.090
 19V  C26  H20  single    0.970  0.020  1.090
 19V  C26  H21  single    0.970  0.020  1.090
 19V  C28  H22  single    0.970  0.020  1.090
 19V  C28  H23  single    0.970  0.020  1.090
 19V  C31  H24  single    0.970  0.020  1.090
 19V  C31  H25  single    0.970  0.020  1.090
 19V  C31  H26  single    0.970  0.020  1.090
 19V  C32  H27  single    0.970  0.020  1.090
 19V  C32  H28  single    0.970  0.020  1.090
 19V  C32  H29  single    0.970  0.020  1.090
 19V  C30  H31  single    0.970  0.020  1.090
 19V  C30  H32  single    0.970  0.020  1.090
 19V  C30  H33  single    0.970  0.020  1.090
 19V  C27  H34  single    0.970  0.020  1.090
 19V  C27  H35  single    0.970  0.020  1.090
 19V  C22  H36  single    0.930  0.020  1.080
 19V  C19  H37  single    0.970  0.020  1.090
 19V  C19  H38  single    0.970  0.020  1.090
 19V  C14  H39  single    0.930  0.020  1.080
 19V  C13  H40  single    0.930  0.020  1.080
 19V  C12  H41  single    0.930  0.020  1.080
 19V  N1   H42  single    0.860  0.020  1.020
 19V  C7   H43  single    0.970  0.020  1.090
 19V  C7   H44  single    0.970  0.020  1.090
 19V  N2   H45  single    0.860  0.020  1.020
 19V  N2   H46  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
 19V  H1   C1   N1   107.26  3.000
 19V  H1   C1   C6   108.47  3.000
 19V  N1   C1   C6   113.63  3.000
 19V  H1   C1   C2   108.33  3.000
 19V  C6   C1   C2   108.67  3.000
 19V  N1   C1   C2   110.34  3.000
 19V  H2   C2   C7   110.15  3.000
 19V  H2   C2   C3   108.80  3.000
 19V  C7   C2   C3   108.97  3.000
 19V  H2   C2   C1   109.16  3.000
 19V  C3   C2   C1   108.59  3.000
 19V  C7   C2   C1   111.12  3.000
 19V  H4   C3   H3   106.79  3.000
 19V  H4   C3   C4   110.13  3.000
 19V  H3   C3   C4   110.18  3.000
 19V  H4   C3   C2   109.88  3.000
 19V  H3   C3   C2   109.18  3.000
 19V  C4   C3   C2   110.60  3.000
 19V  C11  C4   C9   110.35  3.000
 19V  C11  C4   C5   110.46  3.000
 19V  C9   C4   C5   108.54  3.000
 19V  C11  C4   C3   110.17  3.000
 19V  C5   C4   C3   108.47  3.000
 19V  C9   C4   C3   108.80  3.000
 19V  H6   C5   H5   106.69  3.000
 19V  H6   C5   C6   110.08  3.000
 19V  H5   C5   C6   108.81  3.000
 19V  H6   C5   C4   109.99  3.000
 19V  H5   C5   C4   111.02  3.000
 19V  C6   C5   C4   110.19  3.000
 19V  H7   C6   C8   109.99  3.000
 19V  H7   C6   C5   108.77  3.000
 19V  C8   C6   C5   109.69  3.000
 19V  H7   C6   C1   109.24  3.000
 19V  C5   C6   C1   108.59  3.000
 19V  C8   C6   C1   110.53  3.000
 19V  H9   C8   H8   106.33  3.000
 19V  H9   C8   C10  110.23  3.000
 19V  H8   C8   C10  110.35  3.000
 19V  H9   C8   C6   110.65  3.000
 19V  H8   C8   C6   109.62  3.000
 19V  C10  C8   C6   109.62  3.000
 19V  H11  C9   H10  106.80  3.000
 19V  H11  C9   C10  109.09  3.000
 19V  H10  C9   C10  110.24  3.000
 19V  H11  C9   C4   110.71  3.000
 19V  H10  C9   C4   109.93  3.000
 19V  C10  C9   C4   110.03  3.000
 19V  H12  C10  C7   109.60  3.000
 19V  H12  C10  C9   108.89  3.000
 19V  C7   C10  C9   109.79  3.000
 19V  H12  C10  C8   109.75  3.000
 19V  C9   C10  C8   109.53  3.000
 19V  C7   C10  C8   109.27  3.000
 19V  N2   C11  O1   121.65  3.000
 19V  N2   C11  C4   115.75  3.000
 19V  O1   C11  C4   122.60  3.000
 19V  H13  C15  C12  119.44  3.000
 19V  H13  C15  C16  118.96  3.000
 19V  C12  C15  C16  121.60  3.000
 19V  N4   C16  C17  120.44  3.000
 19V  N4   C16  C15  119.89  3.000
 19V  C17  C16  C15  119.62  3.000
 19V  H15  C18  H14  107.49  3.000
 19V  H15  C18  C19  109.65  3.000
 19V  H14  C18  C19  109.57  3.000
 19V  H15  C18  N3   112.05  3.000
 19V  H14  C18  N3   108.98  3.000
 19V  C19  C18  N3   109.06  3.000
 19V  N3   C20  N5   116.81  3.000
 19V  N5   C20  C21  121.12  3.000
 19V  N3   C20  C21  122.01  3.000
 19V  H16  C21  C22  119.91  3.000
 19V  H16  C21  C20  120.99  3.000
 19V  C22  C21  C20  119.09  3.000
 19V  H17  C24  N5   114.93  3.000
 19V  H17  C24  C23  121.00  3.000
 19V  N5   C24  C23  124.06  3.000
 19V  H19  C25  H18  107.54  3.000
 19V  H19  C25  N6   111.66  3.000
 19V  H18  C25  N6   109.44  3.000
 19V  H19  C25  C26  109.57  3.000
 19V  H18  C25  C26  107.67  3.000
 19V  N6   C25  C26  110.83  3.000
 19V  H21  C26  H20  107.08  3.000
 19V  H21  C26  N7   112.23  3.000
 19V  H20  C26  N7   110.72  3.000
 19V  H21  C26  C25  108.21  3.000
 19V  H20  C26  C25  107.44  3.000
 19V  N7   C26  C25  110.95  3.000
 19V  H23  C28  H22  107.41  3.000
 19V  H23  C28  N6   110.26  3.000
 19V  H22  C28  N6   110.68  3.000
 19V  H23  C28  C27  107.77  3.000
 19V  H22  C28  C27  109.07  3.000
 19V  N6   C28  C27  111.52  3.000
 19V  H26  C31  H25  107.35  3.000
 19V  H26  C31  H24  107.94  3.000
 19V  H25  C31  H24  107.30  3.000
 19V  H26  C31  C29  111.90  3.000
 19V  H25  C31  C29  110.37  3.000
 19V  H24  C31  C29  111.76  3.000
 19V  H29  C32  H28  106.71  3.000
 19V  H29  C32  H27  108.31  3.000
 19V  H28  C32  H27  107.98  3.000
 19V  H29  C32  C29  112.96  3.000
 19V  H28  C32  C29  109.57  3.000
 19V  H27  C32  C29  111.11  3.000
 19V  C27  N7   C29  116.19  3.000
 19V  C27  N7   C26  107.68  3.000
 19V  C29  N7   C26  115.14  3.000
 19V  H33  C30  H32  108.02  3.000
 19V  H33  C30  H31  108.20  3.000
 19V  H32  C30  H31  106.77  3.000
 19V  H33  C30  C29  110.73  3.000
 19V  H32  C30  C29  109.91  3.000
 19V  H31  C30  C29  113.01  3.000
 19V  H35  C27  H34  107.31  3.000
 19V  H35  C27  N7   110.69  3.000
 19V  H34  C27  N7   112.54  3.000
 19V  H35  C27  C28  106.81  3.000
 19V  H34  C27  C28  108.89  3.000
 19V  N7   C27  C28  110.39  3.000
 19V  C23  N6   C28  117.17  3.000
 19V  C28  N6   C25  112.14  3.000
 19V  C23  N6   C25  117.59  3.000
 19V  C22  C23  N6   121.50  3.000
 19V  N6   C23  C24  123.13  3.000
 19V  C22  C23  C24  115.34  3.000
 19V  H36  C22  C23  120.90  3.000
 19V  H36  C22  C21  118.56  3.000
 19V  C23  C22  C21  120.51  3.000
 19V  C24  N5   C20  119.84  3.000
 19V  C17  N3   C20  123.27  3.000
 19V  C20  N3   C18  118.34  3.000
 19V  C17  N3   C18  118.39  3.000
 19V  H38  C19  H37  107.69  3.000
 19V  H38  C19  N4   110.60  3.000
 19V  H37  C19  N4   110.21  3.000
 19V  H38  C19  C18  108.80  3.000
 19V  H37  C19  C18  110.23  3.000
 19V  N4   C19  C18  109.28  3.000
 19V  C14  C17  N3   121.95  3.000
 19V  N3   C17  C16  120.17  3.000
 19V  C14  C17  C16  117.87  3.000
 19V  H39  C14  C13  118.68  3.000
 19V  H39  C14  C17  119.78  3.000
 19V  C13  C14  C17  121.53  3.000
 19V  H40  C13  C12  120.51  3.000
 19V  H40  C13  C14  119.23  3.000
 19V  C12  C13  C14  120.26  3.000
 19V  H41  C12  C13  120.91  3.000
 19V  H41  C12  C15  120.10  3.000
 19V  C13  C12  C15  118.99  3.000
 19V  C33  N4   C19  120.99  3.000
 19V  C33  N4   C16  118.65  3.000
 19V  C19  N4   C16  114.62  3.000
 19V  N1   C33  O2   122.97  3.000
 19V  O2   C33  N4   122.39  3.000
 19V  N1   C33  N4   114.63  3.000
 19V  H42  N1   C33  118.64  3.000
 19V  H42  N1   C1   118.04  3.000
 19V  C33  N1   C1   122.23  3.000
 19V  H44  C7   H43  105.82  3.000
 19V  H44  C7   C10  110.39  3.000
 19V  H43  C7   C10  109.89  3.000
 19V  H44  C7   C2   109.22  3.000
 19V  H43  C7   C2   112.07  3.000
 19V  C10  C7   C2   109.40  3.000
 19V  H46  N2   H45  116.96  3.000
 19V  H46  N2   C11  120.18  3.000
 19V  H45  N2   C11  122.86  3.000
 19V  C30  C29  N7   108.66  3.000
 19V  N7   C29  C32  109.54  3.000
 19V  C30  C29  C32  107.14  3.000
 19V  N7   C29  C31  113.19  3.000
 19V  C30  C29  C31  109.26  3.000
 19V  C32  C29  C31  108.86  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
 19V  CONST_01  C14  C13  C12  C15     0.00   0.0  0
 19V  CONST_02  C14  C17  C16  C15     0.00   0.0  0
 19V  CONST_03  C13  C12  C15  C16     0.00   0.0  0
 19V  CONST_04  C13  C14  C17  C16     0.00   0.0  0
 19V  CONST_05  C23  C22  C21  C20     0.00   0.0  0
 19V  CONST_06  C23  C24  N5   C20     0.00   0.0  0
 19V  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 19V  CONST_08  C24  N5   C20  C21     0.00   0.0  0
 19V  CONST_09  N5   C20  C21  C22     0.00   0.0  0
 19V  CONST_10  N5   C24  C23  C22     0.00   0.0  0
 19V  CONST_11  C12  C13  C14  C17     0.00   0.0  0
 19V  CONST_12  C12  C15  C16  C17     0.00   0.0  0
 19V  CONST_13  N6   C23  C22  C21   180.00   0.0  0
 19V  CONST_14  N3   C20  N5   C24   180.00   0.0  0
 19V  CONST_15  N5   C24  C23  N6    180.00   0.0  0
 19V  CONST_16  N3   C20  C21  C22   180.00   0.0  0
 19V  CONST_17  H40  C13  C12  C15   180.00   0.0  0
 19V  CONST_18  H41  C12  C15  C16   180.00   0.0  0
 19V  CONST_19  H39  C14  C17  C16   180.00   0.0  0
 19V  CONST_20  H36  C22  C21  C20   180.00   0.0  0
 19V  CONST_21  H17  C24  N5   C20   180.00   0.0  0
 19V  CONST_22  H16  C21  C22  C23   180.00   0.0  0
 19V  CONST_23  H13  C15  C16  C17   180.00   0.0  0
 19V  CONST_24  O2   C33  N4   C16     0.00   0.0  0
 19V  CONST_26  N4   C33  N1   C1    180.00   0.0  0
 19V  CONST_27  N1   C33  N4   C16   180.00   0.0  0
 19V  CONST_29  O2   C33  N1   C1      0.00   0.0  0
 19V  CONST_30  H45  N2   C11  C4      0.00   0.0  0
 19V  CONST_31  H46  N2   C11  C4    180.00   0.0  0
 19V  CONST_32  H42  N1   C33  N4      0.00   0.0  0
 19V  Var_01    C19  N4   C16  C15   156.01  30.0  1
 19V  Var_02    C20  N3   C17  C16   168.75  30.0  1
 19V  Var_03    C18  C19  N4   C16    50.36  30.0  1
 19V  Var_04    C21  C20  N3   C18   132.97  30.0  2
 19V  Var_05    C19  C18  N3   C20  -139.77  30.0  1
 19V  Var_06    C25  N6   C23  C24    -0.55  30.0  2
 19V  Var_07    C27  N7   C26  C25   -62.04  30.0  1
 19V  Var_08    C27  C28  N6   C25    51.67  30.0  1
 19V  Var_09    C28  C27  N7   C26    61.40  30.0  1
 19V  Var_10    C23  N6   C25  C26   168.19  30.0  1
 19V  Var_11    N6   C25  C26  N7     57.56  30.0  1
 19V  Var_12    N6   C28  C27  N7    -56.98  30.0  1
 19V  Var_13    N4   C19  C18  N3    -59.38  30.0  1
 19V  Var_14    C32  C29  N7   C26   178.78  30.0  3
 19V  Var_15    H27  C32  C29  N7     49.44  30.0  3
 19V  Var_16    H31  C30  C29  N7     67.76  30.0  3
 19V  Var_17    H24  C31  C29  N7     58.84  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
 19V  chir_01  C1   N1  C6  C2  negativ
 19V  chir_02  C2   C7  C1  C3  negativ
 19V  chir_03  C4   C3  C5  C9  negativ
 19V  chir_04  C6   C5  C1  C8  negativ
 19V  chir_05  C10  C8  C7  C9  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
 19V  plan-1  C20  0.020
 19V  plan-1  C21  0.020
 19V  plan-1  C24  0.020
 19V  plan-1  N6   0.020
 19V  plan-1  C23  0.020
 19V  plan-1  C22  0.020
 19V  plan-1  N5   0.020
 19V  plan-1  N3   0.020
 19V  plan-1  H16  0.020
 19V  plan-1  H17  0.020
 19V  plan-1  H36  0.020
 19V  plan-2  C15  0.020
 19V  plan-2  C16  0.020
 19V  plan-2  N3   0.020
 19V  plan-2  C17  0.020
 19V  plan-2  C14  0.020
 19V  plan-2  C13  0.020
 19V  plan-2  C12  0.020
 19V  plan-2  N4   0.020
 19V  plan-2  H13  0.020
 19V  plan-2  H39  0.020
 19V  plan-2  H40  0.020
 19V  plan-2  H41  0.020
 19V  plan-3  C4   0.020
 19V  plan-3  C11  0.020
 19V  plan-3  O1   0.020
 19V  plan-3  N2   0.020
 19V  plan-3  H45  0.020
 19V  plan-3  H46  0.020
 19V  plan-4  C1   0.020
 19V  plan-4  C16  0.020
 19V  plan-4  C19  0.020
 19V  plan-4  N4   0.020
 19V  plan-4  C33  0.020
 19V  plan-4  O2   0.020
 19V  plan-4  N1   0.020
 19V  plan-4  H42  0.020

