# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 01:37:42 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=Cc2ccc(CN3CCN(CC3)c4ncc(C)n4C)cc2NC1=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
 VKT  VKT  "7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one"
  ligand  54  27  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VKT
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
 VKT  C1   C  CH2   0  -0.463  16.9492  45.2709   6.1207
 VKT  C2   C  CR6   0  -0.126  15.7373  44.3913   6.2054
 VKT  C3   C  CR16  0  -0.211  15.7412  43.1337   6.6976
 VKT  C7   C  CR6   0   0.065  12.1823  40.8406   6.8041
 VKT  C8   C  CR16  0  -0.349  12.1808  42.1290   6.3015
 VKT  C9   C  CR66  0   0.399  13.3615  42.8721   6.2776
 VKT  C10  C  CR6   0   0.513  14.4839  44.9659   5.7089
 VKT  C11  C  CH2   0  -0.311  10.9267  40.0074   6.7856
 VKT  C12  C  CH2   0  -0.287   8.5320  40.0310   6.6814
 VKT  C13  C  CH2   0  -0.295   7.2926  40.8859   6.8588
 VKT  C14  C  CH2   0  -0.316   8.4188  42.1179   8.5840
 VKT  C15  C  CH2   0  -0.286   9.6474  41.2541   8.3921
 VKT  C16  C  CR5   0   0.641   6.0171  41.9485   8.5845
 VKT  O    O  O     0  -0.474  14.3934  46.0972   5.2476
 VKT  C    C  CH3   0  -0.689  18.2309  44.6605   6.6618
 VKT  N    N  NR16  0  -0.756  13.3843  44.1534   5.7875
 VKT  C4   C  CR66  0   0.040  14.5603  42.3256   6.7539
 VKT  C6   C  CR16  0  -0.313  13.3761  40.2924   7.2915
 VKT  C5   C  CR16  0  -0.309  14.5442  41.0215   7.2617
 VKT  N1   N  NT    0  -0.425   9.7276  40.7791   7.0232
 VKT  N2   N  NT    0  -0.522   7.2212  41.3598   8.2304
 VKT  N4   N  NR5   0  -0.484   5.6030  41.9827   9.8787
 VKT  C18  C  CR5   0   0.279   4.3797  42.6140   9.8970
 VKT  C17  C  CR15  0  -0.267   4.1145  42.9038   8.5916
 VKT  N3   N  N     0  -0.474   5.1401  42.4928   7.7817
 VKT  H1   H  HCH2  0   0.243  17.0976  45.5608   5.0760
 VKT  H2   H  HCH2  0   0.243  16.7396  46.2071   6.6464
 VKT  H3   H  HCR6  0   0.268  16.6607  42.6958   7.0685
 VKT  H4   H  HCR6  0   0.262  11.2595  42.5647   5.9329
 VKT  H5   H  HCH2  0   0.261  10.8395  39.5449   5.7968
 VKT  H6   H  HCH2  0   0.218  11.0328  39.1754   7.5012
 VKT  H7   H  HCH2  0   0.243   8.5958  39.7157   5.6375
 VKT  H8   H  HCH2  0   0.196   8.4338  39.1186   7.2928
 VKT  H9   H  HCH2  0   0.210   7.3199  41.7196   6.1439
 VKT  H10  H  HCH2  0   0.247   6.4082  40.2888   6.6361
 VKT  H11  H  HCH2  0   0.258   8.3671  42.4361   9.6254
 VKT  H12  H  HCH2  0   0.223   8.5040  43.0242   7.9671
 VKT  H13  H  HCH2  0   0.203   9.6173  40.4138   9.1067
 VKT  H14  H  HCH2  0   0.247  10.5323  41.8480   8.6273
 VKT  H15  H  HCH3  0   0.265   5.5647  40.9682  11.6971
 VKT  H16  H  HCH3  0   0.263   6.9632  40.6374  10.6738
 VKT  H17  H  HCH3  0   0.253   6.8586  42.1674  11.5597
 VKT  H18  H  HCH3  0   0.246   3.3219  41.9392  11.6452
 VKT  H19  H  HCH3  0   0.246   4.1663  43.4679  11.8571
 VKT  H20  H  HCH3  0   0.258   2.6920  43.4018  10.8963
 VKT  H21  H  HCH3  0   0.244  19.0510  45.3713   6.5667
 VKT  H22  H  HCH3  0   0.227  18.1430  44.3995   7.7173
 VKT  H23  H  HCH3  0   0.227  18.5142  43.7590   6.1167
 VKT  H24  H  HNR6  0   0.410  12.5161  44.5483   5.4488
 VKT  H25  H  HCR6  0   0.250  13.3767  39.2879   7.6965
 VKT  H26  H  HCR6  0   0.258  15.4656  40.5931   7.6375
 VKT  H28  H  HCR5  0   0.238   3.2360  43.3924   8.1965
 VKT  C19  C  CH3   0  -0.544   6.2855  41.4159  11.0162
 VKT  C20  C  CH3   0  -0.742   3.6070  42.8644  11.1393

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
 VKT  O    C10  double    1.225  0.020  1.225
 VKT  N    C10  single    1.370  0.020  1.370
 VKT  N    C9   single    1.372  0.020  1.372
 VKT  C10  C2   single    1.465  0.020  1.465
 VKT  C8   C9   aromatic  1.395  0.020  1.395
 VKT  C8   C7   aromatic  1.383  0.020  1.383
 VKT  C9   C4   aromatic  1.401  0.020  1.401
 VKT  C2   C1   single    1.500  0.020  1.500
 VKT  C2   C3   double    1.351  0.020  1.351
 VKT  C1   C    single    1.519  0.020  1.519
 VKT  C11  C7   single    1.507  0.020  1.507
 VKT  C11  N1   single    1.446  0.020  1.446
 VKT  C12  N1   single    1.451  0.020  1.451
 VKT  C12  C13  single    1.516  0.020  1.516
 VKT  C7   C6   aromatic  1.401  0.020  1.401
 VKT  N1   C15  single    1.451  0.020  1.451
 VKT  C13  N2   single    1.453  0.020  1.453
 VKT  C4   C3   single    1.432  0.020  1.432
 VKT  C4   C5   aromatic  1.400  0.020  1.400
 VKT  C6   C5   aromatic  1.377  0.020  1.377
 VKT  C15  C14  single    1.514  0.020  1.514
 VKT  N3   C16  aromatic  1.308  0.020  1.308
 VKT  N3   C17  aromatic  1.370  0.020  1.370
 VKT  N2   C14  single    1.461  0.020  1.461
 VKT  N2   C16  single    1.386  0.020  1.386
 VKT  C16  N4   aromatic  1.359  0.020  1.359
 VKT  C17  C18  aromatic  1.363  0.020  1.363
 VKT  N4   C18  aromatic  1.377  0.020  1.377
 VKT  N4   C19  single    1.443  0.020  1.443
 VKT  C18  C20  single    1.484  0.020  1.484
 VKT  C1   H1   single    0.970  0.020  1.090
 VKT  C1   H2   single    0.970  0.020  1.090
 VKT  C3   H3   single    0.930  0.020  1.080
 VKT  C8   H4   single    0.930  0.020  1.080
 VKT  C11  H5   single    0.970  0.020  1.090
 VKT  C11  H6   single    0.970  0.020  1.090
 VKT  C12  H7   single    0.970  0.020  1.090
 VKT  C12  H8   single    0.970  0.020  1.090
 VKT  C13  H9   single    0.970  0.020  1.090
 VKT  C13  H10  single    0.970  0.020  1.090
 VKT  C14  H11  single    0.970  0.020  1.090
 VKT  C14  H12  single    0.970  0.020  1.090
 VKT  C15  H13  single    0.970  0.020  1.090
 VKT  C15  H14  single    0.970  0.020  1.090
 VKT  C19  H15  single    0.970  0.020  1.090
 VKT  C19  H16  single    0.970  0.020  1.090
 VKT  C19  H17  single    0.970  0.020  1.090
 VKT  C20  H18  single    0.970  0.020  1.090
 VKT  C20  H19  single    0.970  0.020  1.090
 VKT  C20  H20  single    0.970  0.020  1.090
 VKT  C    H21  single    0.970  0.020  1.090
 VKT  C    H22  single    0.970  0.020  1.090
 VKT  C    H23  single    0.970  0.020  1.090
 VKT  N    H24  single    0.860  0.020  1.020
 VKT  C6   H25  single    0.930  0.020  1.080
 VKT  C5   H26  single    0.930  0.020  1.080
 VKT  C17  H28  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
 VKT  H2   C1   H1   104.95  3.000
 VKT  H2   C1   C    109.53  3.000
 VKT  H1   C1   C    109.40  3.000
 VKT  H2   C1   C2   108.65  3.000
 VKT  H1   C1   C2   108.59  3.000
 VKT  C    C1   C2   115.21  3.000
 VKT  C10  C2   C3   119.41  3.000
 VKT  C3   C2   C1   124.36  3.000
 VKT  C10  C2   C1   116.23  3.000
 VKT  H3   C3   C4   117.27  3.000
 VKT  H3   C3   C2   120.22  3.000
 VKT  C4   C3   C2   122.51  3.000
 VKT  C6   C7   C11  119.86  3.000
 VKT  C6   C7   C8   119.46  3.000
 VKT  C11  C7   C8   120.65  3.000
 VKT  H4   C8   C9   119.96  3.000
 VKT  H4   C8   C7   119.94  3.000
 VKT  C9   C8   C7   120.10  3.000
 VKT  C4   C9   N    118.13  3.000
 VKT  C4   C9   C8   120.70  3.000
 VKT  N    C9   C8   121.17  3.000
 VKT  N    C10  O    120.67  3.000
 VKT  N    C10  C2   115.76  3.000
 VKT  O    C10  C2   123.56  3.000
 VKT  H6   C11  H5   105.97  3.000
 VKT  H6   C11  N1   112.08  3.000
 VKT  H5   C11  N1   107.93  3.000
 VKT  H6   C11  C7   109.21  3.000
 VKT  H5   C11  C7   108.12  3.000
 VKT  N1   C11  C7   113.20  3.000
 VKT  H8   C12  H7   107.23  3.000
 VKT  H8   C12  N1   111.68  3.000
 VKT  H7   C12  N1   109.01  3.000
 VKT  H8   C12  C13  109.20  3.000
 VKT  H7   C12  C13  108.80  3.000
 VKT  N1   C12  C13  110.81  3.000
 VKT  H10  C13  H9   107.63  3.000
 VKT  H10  C13  N2   109.37  3.000
 VKT  H9   C13  N2   111.59  3.000
 VKT  H10  C13  C12  109.30  3.000
 VKT  H9   C13  C12  109.36  3.000
 VKT  N2   C13  C12  109.55  3.000
 VKT  H12  C14  H11  107.39  3.000
 VKT  H12  C14  N2   110.82  3.000
 VKT  H11  C14  N2   110.11  3.000
 VKT  H12  C14  C15  109.65  3.000
 VKT  H11  C14  C15  109.03  3.000
 VKT  N2   C14  C15  109.79  3.000
 VKT  H14  C15  H13  107.28  3.000
 VKT  H14  C15  N1   109.67  3.000
 VKT  H13  C15  N1   111.30  3.000
 VKT  H14  C15  C14  108.67  3.000
 VKT  H13  C15  C14  109.28  3.000
 VKT  N1   C15  C14  110.56  3.000
 VKT  N3   C16  N4   111.70  3.000
 VKT  N4   C16  N2   121.23  3.000
 VKT  N3   C16  N2   127.05  3.000
 VKT  H23  C    H22  107.86  3.000
 VKT  H23  C    H21  107.47  3.000
 VKT  H22  C    H21  107.53  3.000
 VKT  H23  C    C1   111.91  3.000
 VKT  H22  C    C1   111.89  3.000
 VKT  H21  C    C1   109.98  3.000
 VKT  H24  N    C10  115.97  3.000
 VKT  H24  N    C9   118.01  3.000
 VKT  C10  N    C9   126.01  3.000
 VKT  C5   C4   C9   118.49  3.000
 VKT  C5   C4   C3   123.34  3.000
 VKT  C9   C4   C3   118.17  3.000
 VKT  H25  C6   C5   119.91  3.000
 VKT  H25  C6   C7   119.56  3.000
 VKT  C5   C6   C7   120.53  3.000
 VKT  H26  C5   C6   120.30  3.000
 VKT  H26  C5   C4   118.98  3.000
 VKT  C6   C5   C4   120.72  3.000
 VKT  C15  N1   C12  110.21  3.000
 VKT  C15  N1   C11  112.06  3.000
 VKT  C12  N1   C11  111.68  3.000
 VKT  C16  N2   C14  115.46  3.000
 VKT  C16  N2   C13  114.98  3.000
 VKT  C14  N2   C13  110.95  3.000
 VKT  C18  N4   C19  126.16  3.000
 VKT  C19  N4   C16  126.64  3.000
 VKT  C18  N4   C16  107.15  3.000
 VKT  C17  C18  N4   104.93  3.000
 VKT  N4   C18  C20  123.44  3.000
 VKT  C17  C18  C20  131.63  3.000
 VKT  H28  C17  N3   121.89  3.000
 VKT  H28  C17  C18  127.21  3.000
 VKT  N3   C17  C18  110.90  3.000
 VKT  C17  N3   C16  105.31  3.000
 VKT  H17  C19  H16  108.83  3.000
 VKT  H17  C19  H15  108.66  3.000
 VKT  H16  C19  H15  108.38  3.000
 VKT  H17  C19  N4   111.78  3.000
 VKT  H16  C19  N4   109.13  3.000
 VKT  H15  C19  N4   109.99  3.000
 VKT  H20  C20  H19  107.72  3.000
 VKT  H20  C20  H18  107.59  3.000
 VKT  H19  C20  H18  107.30  3.000
 VKT  H20  C20  C18  109.51  3.000
 VKT  H19  C20  C18  112.13  3.000
 VKT  H18  C20  C18  112.37  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
 VKT  CONST_01  C4   C9   C8   C7      0.00   0.0  0
 VKT  CONST_02  C4   C5   C6   C7      0.00   0.0  0
 VKT  CONST_03  C5   C4   C9   C8      0.00   0.0  0
 VKT  CONST_04  C5   C6   C7   C8      0.00   0.0  0
 VKT  CONST_05  C6   C7   C8   C9      0.00   0.0  0
 VKT  CONST_06  C6   C5   C4   C9      0.00   0.0  0
 VKT  CONST_07  C18  C17  N3   C16     0.00   0.0  0
 VKT  CONST_08  C17  C18  N4   C16     0.00   0.0  0
 VKT  CONST_09  C17  N3   C16  N4      0.00   0.0  0
 VKT  CONST_10  N3   C17  C18  N4      0.00   0.0  0
 VKT  CONST_11  N3   C16  N4   C18     0.00   0.0  0
 VKT  CONST_12  C17  N3   C16  N2    180.00   0.0  0
 VKT  CONST_13  C18  N4   C16  N2    180.00   0.0  0
 VKT  CONST_14  C9   N    C10  C2      0.00   0.0  0
 VKT  CONST_15  C11  C7   C8   C9    180.00   0.0  0
 VKT  CONST_16  C5   C6   C7   C11   180.00   0.0  0
 VKT  CONST_17  C20  C18  N4   C16   180.00   0.0  0
 VKT  CONST_18  N3   C16  N4   C19   180.00   0.0  0
 VKT  CONST_19  N2   C16  N4   C19     0.00   0.0  0
 VKT  CONST_20  C17  C18  N4   C19   180.00   0.0  0
 VKT  CONST_21  N3   C17  C18  C20   180.00   0.0  0
 VKT  CONST_22  O    C10  N    C9    180.00   0.0  0
 VKT  CONST_23  H26  C5   C4   C3      0.00   0.0  0
 VKT  CONST_24  H26  C5   C6   C7    180.00   0.0  0
 VKT  CONST_25  H25  C6   C7   C8    180.00   0.0  0
 VKT  CONST_26  H26  C5   C4   C9    180.00   0.0  0
 VKT  CONST_27  H28  C17  N3   C16   180.00   0.0  0
 VKT  CONST_28  H4   C8   C9   N       0.00   0.0  0
 VKT  CONST_29  H4   C8   C9   C4    180.00   0.0  0
 VKT  CONST_30  H25  C6   C5   C4    180.00   0.0  0
 VKT  CONST_31  H4   C8   C7   C6    180.00   0.0  0
 VKT  CONST_32  H28  C17  C18  N4    180.00   0.0  0
 VKT  CONST_33  H24  N    C10  C2    180.00   0.0  0
 VKT  CONST_34  H24  N    C10  O       0.00   0.0  0
 VKT  Var_01    C9   C4   C3   C2     -0.02  30.0  1
 VKT  Var_02    C5   C4   C3   C2   -179.92  30.0  1
 VKT  Var_03    N    C10  C2   C3     -0.01  30.0  1
 VKT  Var_04    C10  N    C9   C8   -179.54  30.0  1
 VKT  Var_05    C4   C9   N    C10     0.37  30.0  1
 VKT  Var_06    C4   C3   C2   C10     0.14  30.0  1
 VKT  Var_07    C14  C15  N1   C12   -57.99  30.0  1
 VKT  Var_08    C14  N2   C13  C12    57.80  30.0  1
 VKT  Var_09    C16  N2   C13  C12  -168.86  30.0  1
 VKT  Var_10    C15  N1   C12  C13    58.16  30.0  1
 VKT  Var_11    C15  C14  N2   C13   -57.93  30.0  1
 VKT  Var_12    N3   C16  N2   C13   -23.14  30.0  2
 VKT  Var_13    N4   C16  N2   C13   155.10  30.0  2
 VKT  Var_14    N3   C16  N2   C14   108.06  30.0  2
 VKT  Var_15    N4   C16  N2   C14   -73.70  30.0  2
 VKT  Var_16    C16  N2   C14  C15   168.98  30.0  1
 VKT  Var_17    N2   C13  C12  N1    -57.84  30.0  1
 VKT  Var_18    N2   C14  C15  N1     57.63  30.0  1
 VKT  Var_19    N    C10  C2   C1    179.83  30.0  1
 VKT  Var_20    C4   C3   C2   C1   -179.69  30.0  1
 VKT  Var_21    O    C10  C2   C3    179.98  30.0  1
 VKT  Var_22    C12  N1   C11  C7    166.02  30.0  3
 VKT  Var_23    C15  N1   C11  C7    -69.78  30.0  3
 VKT  Var_24    N1   C11  C7   C8    -36.06  30.0  2
 VKT  Var_25    C13  C12  N1   C11  -176.60  30.0  1
 VKT  Var_26    C14  C15  N1   C11   176.99  30.0  1
 VKT  Var_27    N1   C11  C7   C6    146.19  30.0  2
 VKT  Var_28    H24  N    C9   C8      0.43  30.0  1
 VKT  Var_29    H3   C3   C4   C9   -179.90  30.0  1
 VKT  Var_30    H3   C3   C2   C10  -179.98  30.0  1
 VKT  Var_31    H13  C15  N1   C12    63.66  30.0  1
 VKT  Var_32    H14  C15  N1   C12  -177.80  30.0  1
 VKT  Var_33    H11  C14  N2   C13  -177.97  30.0  1
 VKT  Var_34    H12  C14  N2   C13    63.35  30.0  1
 VKT  Var_35    H9   C13  N2   C14   -63.45  30.0  1
 VKT  Var_36    H10  C13  N2   C14   177.58  30.0  1
 VKT  Var_37    H7   C12  N1   C15   177.87  30.0  1
 VKT  Var_38    H8   C12  N1   C15   -63.82  30.0  1
 VKT  Var_39    H9   C13  N2   C16    69.89  30.0  1
 VKT  Var_40    H10  C13  N2   C16   -49.09  30.0  1
 VKT  Var_41    H11  C14  N2   C16    48.94  30.0  1
 VKT  Var_42    H12  C14  N2   C16   -69.74  30.0  1
 VKT  Var_43    H24  N    C9   C4   -179.66  30.0  1
 VKT  Var_44    H3   C3   C4   C5      0.20  30.0  1
 VKT  Var_45    H9   C13  C12  N1     64.75  30.0  1
 VKT  Var_46    H10  C13  C12  N1   -177.65  30.0  1
 VKT  Var_47    H11  C14  C15  N1    178.33  30.0  1
 VKT  Var_48    H12  C14  C15  N1    -64.35  30.0  1
 VKT  Var_49    H7   C12  C13  N2   -177.68  30.0  1
 VKT  Var_50    H8   C12  C13  N2     65.58  30.0  1
 VKT  Var_51    H13  C15  C14  N2    -65.20  30.0  1
 VKT  Var_52    H14  C15  C14  N2    178.04  30.0  1
 VKT  Var_53    O    C10  C2   C1     -0.17  30.0  1
 VKT  Var_54    C    C1   C2   C3     -1.09  30.0  3
 VKT  Var_55    C    C1   C2   C10   179.07  30.0  3
 VKT  Var_56    H3   C3   C2   C1      0.19  30.0  1
 VKT  Var_57    H1   C1   C2   C3    121.98  30.0  3
 VKT  Var_58    H2   C1   C2   C3   -124.39  30.0  3
 VKT  Var_59    H5   C11  C7   C8     83.45  30.0  2
 VKT  Var_60    H6   C11  C7   C8   -161.68  30.0  2
 VKT  Var_61    H1   C1   C2   C10   -57.86  30.0  3
 VKT  Var_62    H2   C1   C2   C10    55.77  30.0  3
 VKT  Var_63    H7   C12  N1   C11   -56.89  30.0  1
 VKT  Var_64    H8   C12  N1   C11    61.42  30.0  1
 VKT  Var_65    H13  C15  N1   C11   -61.36  30.0  1
 VKT  Var_66    H14  C15  N1   C11    57.18  30.0  1
 VKT  Var_67    H5   C11  N1   C12    46.40  30.0  2
 VKT  Var_68    H6   C11  N1   C12   -69.91  30.0  2
 VKT  Var_69    H5   C11  N1   C15   170.61  30.0  2
 VKT  Var_70    H6   C11  N1   C15    54.30  30.0  2
 VKT  Var_71    H15  C19  N4   C16  -140.68  30.0  2
 VKT  Var_72    H16  C19  N4   C16   -21.91  30.0  2
 VKT  Var_73    H17  C19  N4   C16    98.52  30.0  2
 VKT  Var_74    H5   C11  C7   C6    -94.31  30.0  2
 VKT  Var_75    H6   C11  C7   C6     20.56  30.0  2
 VKT  Var_76    H18  C20  C18  N4    -62.18  30.0  2
 VKT  Var_77    H19  C20  C18  N4     58.79  30.0  2
 VKT  Var_78    H20  C20  C18  N4    178.31  30.0  2
 VKT  Var_79    H15  C19  N4   C18    36.49  30.0  2
 VKT  Var_80    H16  C19  N4   C18   155.27  30.0  2
 VKT  Var_81    H17  C19  N4   C18   -84.30  30.0  2
 VKT  Var_82    H18  C20  C18  C17   117.57  30.0  2
 VKT  Var_83    H19  C20  C18  C17  -121.46  30.0  2
 VKT  Var_84    H20  C20  C18  C17    -1.94  30.0  2
 VKT  Var_85    H21  C    C1   C2   -179.51  30.0  3
 VKT  Var_86    H22  C    C1   C2    -60.07  30.0  3
 VKT  Var_87    H23  C    C1   C2     61.11  30.0  3

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
 VKT  plan-1  C16  0.020
 VKT  plan-1  N2   0.020
 VKT  plan-1  N4   0.020
 VKT  plan-1  C18  0.020
 VKT  plan-1  C17  0.020
 VKT  plan-1  N3   0.020
 VKT  plan-1  H28  0.020
 VKT  plan-1  C19  0.020
 VKT  plan-1  C20  0.020
 VKT  plan-2  C3   0.020
 VKT  plan-2  C7   0.020
 VKT  plan-2  C8   0.020
 VKT  plan-2  C9   0.020
 VKT  plan-2  C11  0.020
 VKT  plan-2  N    0.020
 VKT  plan-2  C4   0.020
 VKT  plan-2  C6   0.020
 VKT  plan-2  C5   0.020
 VKT  plan-2  H4   0.020
 VKT  plan-2  H25  0.020
 VKT  plan-2  H26  0.020
 VKT  plan-3  C2   0.020
 VKT  plan-3  C9   0.020
 VKT  plan-3  C10  0.020
 VKT  plan-3  O    0.020
 VKT  plan-3  N    0.020
 VKT  plan-3  H24  0.020

