# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 02:40:37 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: (2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@@H]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2
#
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
 G41  G41  "(2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide"
  ligand  62  34  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G41
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
 G41  C1   C  CH1   0  -0.157  11.4152  10.8586  -63.8770
 G41  C2   C  CR6   0   0.142  10.6329  11.9159  -63.1274
 G41  C3   C  CR16  0  -0.300   9.2799  12.1216  -63.3693
 G41  C7   C  CR16  0  -0.304  11.2573  12.7466  -62.2045
 G41  C8   C  CR6   0   0.584   7.3856  15.6116  -61.3205
 G41  C9   C  CR16  0  -0.021   6.0922  17.3422  -60.6263
 G41  C10  C  CR66  0   0.003   5.1017  16.9999  -61.5788
 G41  C11  C  CR16  0  -0.363   3.9102  17.7201  -61.7526
 G41  C12  C  CR6   0   0.083   2.9985  17.3362  -62.7101
 G41  C13  C  CR16  0  -0.283   3.2898  16.1965  -63.4995
 G41  C14  C  CR16  0  -0.303   4.4420  15.4758  -63.3377
 G41  C15  C  CR66  0   0.306   5.3900  15.8707  -62.3710
 G41  C16  C  CR6   0   0.179   1.7528  18.0933  -62.9235
 G41  C19  C  CR16  0  -0.059   0.0438  18.9919  -64.3465
 G41  C20  C  CR16  0  -0.379   1.2095  18.2583  -64.1966
 G41  C22  C  CH1   0  -0.185   9.6835   7.6152  -62.9779
 G41  C24  C  CH2   0  -0.442   7.2902   6.9210  -62.6483
 G41  O    O  O     0  -0.477  11.2690   8.9922  -61.7871
 G41  N5   N  NH1   0  -0.600  10.0879   6.5016  -62.1478
 G41  C26  C  CH2   0  -0.294   9.2070   5.3557  -62.3083
 G41  C25  C  CH2   0  -0.426   7.7971   5.7142  -61.8671
 G41  C23  C  CH2   0  -0.423   8.2811   8.0759  -62.5608
 G41  N4   N  NH1   0  -0.633  10.7284   9.5818  -63.8953
 G41  C    C  CH3   0  -0.663  11.6995  11.2967  -65.3090
 G41  C6   C  CR16  0  -0.332  10.5614  13.7548  -61.5608
 G41  C5   C  CR6   0   0.343   9.2037  13.9660  -61.8199
 G41  C4   C  CR16  0  -0.292   8.5631  13.1233  -62.7317
 G41  N    N  NH1   0  -0.767   8.5849  15.0050  -61.1283
 G41  N2   N  N     0  -0.503   6.5404  15.1811  -62.2218
 G41  N1   N  N     0  -0.449   7.1984  16.6799  -60.4907
 G41  N3   N  N     0  -0.404  -0.6064  19.5589  -63.3370
 G41  C18  C  CR16  0  -0.060  -0.0927  19.3991  -62.1225
 G41  C17  C  CR16  0  -0.378   1.0662  18.6858  -61.8648
 G41  H1   H  HCH1  0   0.257  12.3714  10.7159  -63.3677
 G41  H2   H  HCR6  0   0.246   8.7537  11.4860  -64.0726
 G41  H3   H  HCR6  0   0.250  12.3097  12.6109  -61.9831
 G41  H4   H  HCR6  0   0.283   5.9375  18.1945  -59.9698
 G41  H5   H  HCR6  0   0.269   3.7382  18.5949  -61.1355
 G41  H6   H  HCR6  0   0.267   2.5719  15.8707  -64.2419
 G41  H7   H  HCR6  0   0.266   4.6398  14.6030  -63.9462
 G41  H8   H  HCR6  0   0.264  -0.3795  19.1308  -65.3353
 G41  H9   H  HCR6  0   0.269   1.6910  17.8445  -65.0729
 G41  H10  H  HCH1  0   0.220   9.6375   7.3396  -64.0471
 G41  H11  H  HCH2  0   0.235   6.3127   7.2382  -62.2796
 G41  H12  H  HCH2  0   0.215   7.1535   6.6418  -63.6983
 G41  H13  H  HNH1  0   0.349  11.0355   6.2287  -62.3756
 G41  H15  H  HCH2  0   0.233   9.5967   4.5346  -61.7036
 G41  H16  H  HCH2  0   0.188   9.1728   4.9966  -63.3504
 G41  H17  H  HCH2  0   0.215   7.8013   5.9400  -60.7967
 G41  H18  H  HCH2  0   0.228   7.1365   4.8568  -62.0123
 G41  H19  H  HCH2  0   0.225   8.3265   8.4519  -61.5343
 G41  H20  H  HCH2  0   0.238   7.9599   8.9050  -63.1957
 G41  H21  H  HNH1  0   0.399  10.1615   9.3622  -64.7000
 G41  H22  H  HCH3  0   0.245  12.2314  12.2467  -65.3123
 G41  H23  H  HCH3  0   0.242  12.3143  10.5602  -65.8274
 G41  H24  H  HCH3  0   0.231  10.7729  11.4300  -65.8705
 G41  H25  H  HCR6  0   0.265  11.0781  14.3884  -60.8490
 G41  H26  H  HCR6  0   0.280   7.5156  13.2504  -62.9491
 G41  H27  H  HNH1  0   0.411   9.1517  15.4582  -60.4268
 G41  H28  H  HCR6  0   0.264  -0.6341  19.8580  -61.3025
 G41  H29  H  HCR6  0   0.268   1.4103  18.5817  -60.8442
 G41  C21  C  C     0   0.537  10.6487   8.7809  -62.8169

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
 G41  C    C1   single    1.524  0.020  1.524
 G41  C19  C20  aromatic  1.385  0.020  1.385
 G41  C19  N3   aromatic  1.328  0.020  1.328
 G41  C20  C16  aromatic  1.394  0.020  1.394
 G41  N4   C1   single    1.450  0.020  1.450
 G41  N4   C21  single    1.346  0.020  1.346
 G41  C1   C2   single    1.514  0.020  1.514
 G41  C3   C2   aromatic  1.390  0.020  1.390
 G41  C3   C4   aromatic  1.387  0.020  1.387
 G41  C13  C14  aromatic  1.369  0.020  1.369
 G41  C13  C12  aromatic  1.417  0.020  1.417
 G41  C14  C15  aromatic  1.410  0.020  1.410
 G41  C2   C7   aromatic  1.390  0.020  1.390
 G41  N3   C18  aromatic  1.328  0.020  1.328
 G41  C22  C21  single    1.522  0.020  1.522
 G41  C22  C23  single    1.534  0.020  1.534
 G41  C22  N5   single    1.447  0.020  1.447
 G41  C24  C23  single    1.524  0.020  1.524
 G41  C24  C25  single    1.524  0.020  1.524
 G41  C4   C5   aromatic  1.397  0.020  1.397
 G41  C16  C12  single    1.473  0.020  1.473
 G41  C16  C17  aromatic  1.394  0.020  1.394
 G41  C12  C11  aromatic  1.377  0.020  1.377
 G41  C21  O    double    1.221  0.020  1.221
 G41  C15  N2   aromatic  1.350  0.020  1.350
 G41  C15  C10  aromatic  1.409  0.020  1.409
 G41  C26  C25  single    1.520  0.020  1.520
 G41  C26  N5   single    1.454  0.020  1.454
 G41  N2   C8   aromatic  1.309  0.020  1.309
 G41  C7   C6   aromatic  1.384  0.020  1.384
 G41  C5   C6   aromatic  1.398  0.020  1.398
 G41  C5   N    single    1.393  0.020  1.393
 G41  C18  C17  aromatic  1.385  0.020  1.385
 G41  C11  C10  aromatic  1.403  0.020  1.403
 G41  C10  C9   aromatic  1.416  0.020  1.416
 G41  C8   N    single    1.358  0.020  1.358
 G41  C8   N1   aromatic  1.366  0.020  1.366
 G41  C9   N1   aromatic  1.296  0.020  1.296
 G41  C1   H1   single    0.970  0.020  1.090
 G41  C3   H2   single    0.930  0.020  1.080
 G41  C7   H3   single    0.930  0.020  1.080
 G41  C9   H4   single    0.930  0.020  1.080
 G41  C11  H5   single    0.930  0.020  1.080
 G41  C13  H6   single    0.930  0.020  1.080
 G41  C14  H7   single    0.930  0.020  1.080
 G41  C19  H8   single    0.930  0.020  1.080
 G41  C20  H9   single    0.930  0.020  1.080
 G41  C22  H10  single    0.970  0.020  1.090
 G41  C24  H11  single    0.970  0.020  1.090
 G41  C24  H12  single    0.970  0.020  1.090
 G41  N5   H13  single    0.890  0.020  1.040
 G41  C26  H15  single    0.970  0.020  1.090
 G41  C26  H16  single    0.970  0.020  1.090
 G41  C25  H17  single    0.970  0.020  1.090
 G41  C25  H18  single    0.970  0.020  1.090
 G41  C23  H19  single    0.970  0.020  1.090
 G41  C23  H20  single    0.970  0.020  1.090
 G41  N4   H21  single    0.860  0.020  1.020
 G41  C    H22  single    0.970  0.020  1.090
 G41  C    H23  single    0.970  0.020  1.090
 G41  C    H24  single    0.970  0.020  1.090
 G41  C6   H25  single    0.930  0.020  1.080
 G41  C4   H26  single    0.930  0.020  1.080
 G41  N    H27  single    0.860  0.020  1.020
 G41  C18  H28  single    0.930  0.020  1.080
 G41  C17  H29  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
 G41  H1   C1   C    108.19  3.000
 G41  H1   C1   N4   107.79  3.000
 G41  C    C1   N4   109.24  3.000
 G41  H1   C1   C2   108.22  3.000
 G41  N4   C1   C2   112.12  3.000
 G41  C    C1   C2   111.15  3.000
 G41  C7   C2   C3   117.68  3.000
 G41  C7   C2   C1   120.94  3.000
 G41  C3   C2   C1   121.35  3.000
 G41  H2   C3   C4   118.09  3.000
 G41  H2   C3   C2   119.91  3.000
 G41  C4   C3   C2   122.00  3.000
 G41  H3   C7   C6   118.98  3.000
 G41  H3   C7   C2   119.80  3.000
 G41  C6   C7   C2   121.22  3.000
 G41  N1   C8   N2   125.97  3.000
 G41  N1   C8   N    112.62  3.000
 G41  N2   C8   N    121.41  3.000
 G41  H4   C9   N1   117.31  3.000
 G41  H4   C9   C10  119.75  3.000
 G41  N1   C9   C10  122.94  3.000
 G41  C15  C10  C11  121.03  3.000
 G41  C11  C10  C9   123.59  3.000
 G41  C15  C10  C9   115.38  3.000
 G41  H5   C11  C12  121.05  3.000
 G41  H5   C11  C10  118.58  3.000
 G41  C12  C11  C10  120.36  3.000
 G41  C16  C12  C13  120.43  3.000
 G41  C16  C12  C11  121.16  3.000
 G41  C13  C12  C11  118.40  3.000
 G41  H6   C13  C14  118.73  3.000
 G41  H6   C13  C12  119.19  3.000
 G41  C14  C13  C12  122.06  3.000
 G41  H7   C14  C15  119.23  3.000
 G41  H7   C14  C13  120.80  3.000
 G41  C15  C14  C13  119.96  3.000
 G41  N2   C15  C14  120.38  3.000
 G41  N2   C15  C10  121.45  3.000
 G41  C14  C15  C10  118.17  3.000
 G41  C17  C16  C20  116.83  3.000
 G41  C17  C16  C12  121.66  3.000
 G41  C20  C16  C12  121.52  3.000
 G41  H8   C19  N3   116.57  3.000
 G41  H8   C19  C20  119.66  3.000
 G41  N3   C19  C20  123.77  3.000
 G41  H9   C20  C19  119.30  3.000
 G41  H9   C20  C16  121.39  3.000
 G41  C19  C20  C16  119.30  3.000
 G41  H10  C22  C23  107.45  3.000
 G41  H10  C22  N5   112.01  3.000
 G41  C23  C22  N5   109.31  3.000
 G41  H10  C22  C21  108.65  3.000
 G41  N5   C22  C21  110.59  3.000
 G41  C23  C22  C21  108.72  3.000
 G41  H12  C24  H11  106.62  3.000
 G41  H12  C24  C23  109.23  3.000
 G41  H11  C24  C23  110.03  3.000
 G41  H12  C24  C25  109.33  3.000
 G41  H11  C24  C25  110.78  3.000
 G41  C23  C24  C25  110.75  3.000
 G41  H13  N5   C26  109.25  3.000
 G41  H13  N5   C22  109.89  3.000
 G41  C26  N5   C22  111.96  3.000
 G41  H16  C26  H15  106.84  3.000
 G41  H16  C26  C25  108.80  3.000
 G41  H15  C26  C25  110.35  3.000
 G41  H16  C26  N5   112.31  3.000
 G41  H15  C26  N5   108.38  3.000
 G41  C25  C26  N5   110.11  3.000
 G41  H18  C25  H17  107.12  3.000
 G41  H18  C25  C26  109.71  3.000
 G41  H17  C25  C26  109.21  3.000
 G41  H18  C25  C24  110.63  3.000
 G41  H17  C25  C24  109.83  3.000
 G41  C26  C25  C24  110.27  3.000
 G41  H20  C23  H19  107.25  3.000
 G41  H20  C23  C24  110.52  3.000
 G41  H19  C23  C24  109.95  3.000
 G41  H20  C23  C22  109.79  3.000
 G41  H19  C23  C22  108.69  3.000
 G41  C24  C23  C22  110.56  3.000
 G41  H21  N4   C21  118.46  3.000
 G41  H21  N4   C1   117.91  3.000
 G41  C21  N4   C1   122.82  3.000
 G41  H24  C    H23  108.46  3.000
 G41  H24  C    H22  107.85  3.000
 G41  H23  C    H22  108.20  3.000
 G41  H24  C    C1   111.11  3.000
 G41  H23  C    C1   110.95  3.000
 G41  H22  C    C1   110.17  3.000
 G41  H25  C6   C5   119.75  3.000
 G41  H25  C6   C7   119.44  3.000
 G41  C5   C6   C7   120.81  3.000
 G41  N    C5   C4   124.76  3.000
 G41  N    C5   C6   116.87  3.000
 G41  C4   C5   C6   118.36  3.000
 G41  H26  C4   C5   120.42  3.000
 G41  H26  C4   C3   119.66  3.000
 G41  C5   C4   C3   119.91  3.000
 G41  H27  N    C5   115.50  3.000
 G41  H27  N    C8   113.19  3.000
 G41  C5   N    C8   130.95  3.000
 G41  C15  N2   C8   117.30  3.000
 G41  C9   N1   C8   116.94  3.000
 G41  C18  N3   C19  117.02  3.000
 G41  H28  C18  C17  119.67  3.000
 G41  H28  C18  N3   116.57  3.000
 G41  C17  C18  N3   123.76  3.000
 G41  H29  C17  C18  119.42  3.000
 G41  H29  C17  C16  121.25  3.000
 G41  C18  C17  C16  119.32  3.000
 G41  N4   C21  O    122.89  3.000
 G41  O    C21  C22  122.96  3.000
 G41  N4   C21  C22  114.12  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
 G41  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 G41  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 G41  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 G41  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 G41  CONST_05  C4   C3   C2   C7      0.00   0.0  0
 G41  CONST_06  C4   C5   C6   C7      0.00   0.0  0
 G41  CONST_07  C14  C15  N2   C8    180.00   0.0  0
 G41  CONST_08  C10  C15  N2   C8      0.00   0.0  0
 G41  CONST_09  C10  C9   N1   C8      0.00   0.0  0
 G41  CONST_10  C14  C15  C10  C9    180.00   0.0  0
 G41  CONST_11  N2   C15  C10  C9      0.00   0.0  0
 G41  CONST_12  C12  C11  C10  C9    180.00   0.0  0
 G41  CONST_13  N2   C8   N1   C9      0.00   0.0  0
 G41  CONST_14  C13  C14  C15  C10     0.00   0.0  0
 G41  CONST_15  C13  C12  C11  C10     0.00   0.0  0
 G41  CONST_16  C16  C12  C11  C10   180.00   0.0  0
 G41  CONST_17  C14  C13  C12  C11     0.00   0.0  0
 G41  CONST_20  C14  C15  C10  C11     0.00   0.0  0
 G41  CONST_21  N2   C15  C10  C11   180.00   0.0  0
 G41  CONST_22  N1   C9   C10  C11   180.00   0.0  0
 G41  CONST_23  C15  C14  C13  C12     0.00   0.0  0
 G41  CONST_24  C19  C20  C16  C12   180.00   0.0  0
 G41  CONST_25  C18  C17  C16  C12   180.00   0.0  0
 G41  CONST_26  C15  C10  C11  C12     0.00   0.0  0
 G41  CONST_27  N2   C15  C14  C13   180.00   0.0  0
 G41  CONST_30  C16  C12  C13  C14   180.00   0.0  0
 G41  CONST_31  N1   C8   N2   C15     0.00   0.0  0
 G41  CONST_32  N1   C9   C10  C15     0.00   0.0  0
 G41  CONST_33  N3   C19  C20  C16     0.00   0.0  0
 G41  CONST_34  N3   C18  C17  C16     0.00   0.0  0
 G41  CONST_35  C17  C16  C20  C19     0.00   0.0  0
 G41  CONST_36  C17  C18  N3   C19     0.00   0.0  0
 G41  CONST_37  C18  N3   C19  C20     0.00   0.0  0
 G41  CONST_38  C18  C17  C16  C20     0.00   0.0  0
 G41  CONST_39  C4   C3   C2   C1    180.00   0.0  0
 G41  CONST_40  C6   C7   C2   C1    180.00   0.0  0
 G41  CONST_41  N    C5   C4   C3    180.00   0.0  0
 G41  CONST_42  N    C5   C6   C7    180.00   0.0  0
 G41  CONST_43  N    C8   N1   C9    180.00   0.0  0
 G41  CONST_44  N    C8   N2   C15   180.00   0.0  0
 G41  CONST_45  H26  C4   C3   C2    180.00   0.0  0
 G41  CONST_46  H25  C6   C7   C2    180.00   0.0  0
 G41  CONST_47  H3   C7   C2   C3    180.00   0.0  0
 G41  CONST_48  H2   C3   C2   C7    180.00   0.0  0
 G41  CONST_49  H4   C9   N1   C8    180.00   0.0  0
 G41  CONST_50  H5   C11  C10  C9      0.00   0.0  0
 G41  CONST_51  H7   C14  C15  C10   180.00   0.0  0
 G41  CONST_52  H6   C13  C12  C11   180.00   0.0  0
 G41  CONST_53  H4   C9   C10  C11     0.00   0.0  0
 G41  CONST_54  H7   C14  C13  C12   180.00   0.0  0
 G41  CONST_55  H9   C20  C16  C12     0.00   0.0  0
 G41  CONST_56  H29  C17  C16  C12     0.00   0.0  0
 G41  CONST_57  H5   C11  C12  C13   180.00   0.0  0
 G41  CONST_58  H6   C13  C14  C15   180.00   0.0  0
 G41  CONST_59  H5   C11  C10  C15   180.00   0.0  0
 G41  CONST_60  H4   C9   C10  C15   180.00   0.0  0
 G41  CONST_61  H8   C19  C20  C16   180.00   0.0  0
 G41  CONST_62  H6   C13  C12  C16     0.00   0.0  0
 G41  CONST_63  H5   C11  C12  C16     0.00   0.0  0
 G41  CONST_64  H28  C18  C17  C16   180.00   0.0  0
 G41  CONST_65  H28  C18  N3   C19   180.00   0.0  0
 G41  CONST_66  H29  C17  C16  C20   180.00   0.0  0
 G41  CONST_67  H26  C4   C5   C6    180.00   0.0  0
 G41  CONST_68  H2   C3   C4   C5    180.00   0.0  0
 G41  CONST_69  H3   C7   C6   C5    180.00   0.0  0
 G41  CONST_70  H25  C6   C5   C4    180.00   0.0  0
 G41  CONST_71  H7   C14  C15  N2      0.00   0.0  0
 G41  CONST_72  H9   C20  C19  N3    180.00   0.0  0
 G41  CONST_73  H29  C17  C18  N3    180.00   0.0  0
 G41  CONST_74  H8   C19  N3   C18   180.00   0.0  0
 G41  CONST_75  H9   C20  C16  C17   180.00   0.0  0
 G41  CONST_76  C22  C21  N4   C1    180.00   0.0  0
 G41  CONST_77  H21  N4   C21  C22     0.00   0.0  0
 G41  CONST_78  O    C21  N4   C1      0.00   0.0  0
 G41  CONST_79  H21  N4   C21  O     180.00   0.0  0
 G41  Var_01    C25  C24  C23  C22    53.00  30.0  1
 G41  Var_02    C25  C26  N5   C22   -62.45  30.0  1
 G41  Var_03    N5   C26  C25  C24    56.59  30.0  1
 G41  Var_04    C23  C24  C25  C26   -52.81  30.0  1
 G41  Var_05    C4   C5   N    C8    -14.19  30.0  2
 G41  Var_06    C6   C5   N    C8    166.54  30.0  2
 G41  Var_07    N2   C8   N    C5      5.28  30.0  2
 G41  Var_08    N1   C8   N    C5   -174.44  30.0  2
 G41  Var_09    H11  C24  C23  C22   175.82  30.0  1
 G41  Var_10    H12  C24  C23  C22   -67.46  30.0  1
 G41  Var_11    H15  C26  N5   C22   176.76  30.0  1
 G41  Var_12    H16  C26  N5   C22    58.97  30.0  1
 G41  Var_13    H15  C26  C25  C24   176.19  30.0  1
 G41  Var_14    H16  C26  C25  C24   -66.90  30.0  1
 G41  Var_15    H17  C25  C26  N5    -64.19  30.0  1
 G41  Var_16    H18  C25  C26  N5    178.68  30.0  1
 G41  Var_17    H11  C24  C25  C26  -175.18  30.0  1
 G41  Var_18    H12  C24  C25  C26    67.60  30.0  1
 G41  Var_19    H19  C23  C24  C25   -67.01  30.0  1
 G41  Var_20    H20  C23  C24  C25   174.78  30.0  1
 G41  Var_21    H13  N5   C26  C25   175.59  30.0  1
 G41  Var_22    H17  C25  C24  C23    67.60  30.0  1
 G41  Var_23    H18  C25  C24  C23  -174.35  30.0  1
 G41  Var_24    H27  N    C5   C6     -5.96  30.0  2
 G41  Var_25    H27  N    C5   C4    173.31  30.0  2
 G41  Var_26    H27  N    C8   N2    177.91  30.0  2
 G41  Var_27    H27  N    C8   N1     -1.80  30.0  2

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
 G41  chir_01  C1   C   N4   C2   positiv
 G41  chir_02  C22  N5  C21  C23  positiv

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
 G41  plan-1  C1   0.020
 G41  plan-1  C2   0.020
 G41  plan-1  C3   0.020
 G41  plan-1  C7   0.020
 G41  plan-1  C6   0.020
 G41  plan-1  C5   0.020
 G41  plan-1  C4   0.020
 G41  plan-1  N    0.020
 G41  plan-1  H2   0.020
 G41  plan-1  H3   0.020
 G41  plan-1  H25  0.020
 G41  plan-1  H26  0.020
 G41  plan-2  C12  0.020
 G41  plan-2  C16  0.020
 G41  plan-2  C19  0.020
 G41  plan-2  C20  0.020
 G41  plan-2  N3   0.020
 G41  plan-2  C18  0.020
 G41  plan-2  C17  0.020
 G41  plan-2  H8   0.020
 G41  plan-2  H9   0.020
 G41  plan-2  H28  0.020
 G41  plan-2  H29  0.020
 G41  plan-3  C8   0.020
 G41  plan-3  C9   0.020
 G41  plan-3  C10  0.020
 G41  plan-3  C11  0.020
 G41  plan-3  C12  0.020
 G41  plan-3  C13  0.020
 G41  plan-3  C14  0.020
 G41  plan-3  C15  0.020
 G41  plan-3  C16  0.020
 G41  plan-3  N    0.020
 G41  plan-3  N2   0.020
 G41  plan-3  N1   0.020
 G41  plan-3  H4   0.020
 G41  plan-3  H5   0.020
 G41  plan-3  H6   0.020
 G41  plan-3  H7   0.020
 G41  plan-4  C1   0.020
 G41  plan-4  C22  0.020
 G41  plan-4  O    0.020
 G41  plan-4  N4   0.020
 G41  plan-4  H21  0.020
 G41  plan-4  C21  0.020

