# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 01:41:54 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=Cc2ccc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC)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
 VKQ  VKQ  "5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide"
  ligand  57  30  .  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_VKQ
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
 VKQ  C1   C  CH2   0  -0.464  24.6170  29.0905  38.2648
 VKQ  C2   C  CR6   0  -0.126  25.7602  28.4381  37.5457
 VKQ  C3   C  CR16  0  -0.210  25.6411  27.7547  36.3868
 VKQ  C7   C  CR6   0   0.061  29.0339  26.0111  34.5463
 VKQ  C8   C  CR16  0  -0.349  29.1489  26.6957  35.7419
 VKQ  C9   C  CR66  0   0.401  28.0212  27.2670  36.3324
 VKQ  C10  C  CR6   0   0.513  27.0799  28.5742  38.1678
 VKQ  C11  C  CH2   0  -0.308  30.2386  25.3611  33.9142
 VKQ  C12  C  CH2   0  -0.293  31.5359  27.3380  33.4603
 VKQ  C13  C  CH2   0  -0.307  32.7529  28.1275  33.8942
 VKQ  C14  C  CH2   0  -0.316  33.9010  26.0254  34.3065
 VKQ  C15  C  CH2   0  -0.283  32.6429  25.2993  33.8697
 VKQ  C16  C  CR6   0   0.315  35.1860  28.0102  33.7685
 VKQ  C19  C  CR6   0   0.079  37.5764  29.3998  33.7329
 VKQ  C20  C  CR16  0  -0.145  35.3452  29.3031  33.2226
 VKQ  C21  C  C     0   0.525  38.8540  30.1730  33.6912
 VKQ  C22  C  CH3   0  -0.512  39.9055  32.2568  32.9894
 VKQ  O1   O  O     0  -0.490  39.8948  29.7130  34.1476
 VKQ  N4   N  NH1   0  -0.637  38.7685  31.3816  33.1256
 VKQ  C18  C  CR16  0  -0.276  37.5354  28.1369  34.3005
 VKQ  C17  C  CR16  0  -0.257  36.3401  27.4430  34.3253
 VKQ  N3   N  N     0  -0.417  36.4869  29.9559  33.2083
 VKQ  N2   N  NT    0  -0.518  33.9763  27.3534  33.7250
 VKQ  N1   N  NT    0  -0.426  31.4646  26.0806  34.1747
 VKQ  C6   C  CR16  0  -0.311  27.7768  25.8931  33.9380
 VKQ  C5   C  CR16  0  -0.310  26.6610  26.4467  34.5257
 VKQ  C4   C  CR66  0   0.040  26.7611  27.1465  35.7337
 VKQ  N    N  NR16  0  -0.756  28.1143  27.9647  37.5094
 VKQ  O    O  O     0  -0.474  27.2788  29.1878  39.2092
 VKQ  C    C  CH3   0  -0.688  23.2611  28.9423  37.5947
 VKQ  H1   H  HCH2  0   0.243  24.8449  30.1529  38.3933
 VKQ  H2   H  HCH2  0   0.243  24.5662  28.6869  39.2805
 VKQ  H3   H  HCR6  0   0.267  24.6724  27.6491  35.9122
 VKQ  H4   H  HCR6  0   0.262  30.1184  26.8017  36.2142
 VKQ  H5   H  HCH2  0   0.220  30.0541  25.2246  32.8361
 VKQ  H6   H  HCH2  0   0.262  30.3446  24.3542  34.3309
 VKQ  H7   H  HCH2  0   0.253  30.6509  27.9398  33.6740
 VKQ  H8   H  HCH2  0   0.209  31.5681  27.1786  32.3691
 VKQ  H9   H  HCH2  0   0.261  32.7887  29.0341  33.2954
 VKQ  H10  H  HCH2  0   0.228  32.6350  28.4308  34.9432
 VKQ  H11  H  HCH2  0   0.257  34.7517  25.4324  33.9707
 VKQ  H12  H  HCH2  0   0.226  33.9395  26.0689  35.4041
 VKQ  H13  H  HCH2  0   0.202  32.7124  25.0682  32.7936
 VKQ  H14  H  HCH2  0   0.250  32.5987  24.3479  34.4033
 VKQ  H15  H  HCR6  0   0.267  34.5093  29.8176  32.7656
 VKQ  H16  H  HCH3  0   0.249  39.5819  33.1680  32.4946
 VKQ  H17  H  HCH3  0   0.236  40.3289  32.5254  33.9583
 VKQ  H18  H  HCH3  0   0.236  40.6947  31.8032  32.3883
 VKQ  H19  H  HNH1  0   0.401  37.8679  31.6763  32.7833
 VKQ  H20  H  HCR6  0   0.268  38.4236  27.6983  34.7336
 VKQ  H21  H  HCR6  0   0.283  36.3205  26.4688  34.7914
 VKQ  H23  H  HCR6  0   0.250  27.6864  25.3656  32.9964
 VKQ  H24  H  HCR6  0   0.258  25.6915  26.3541  34.0514
 VKQ  H25  H  HNR6  0   0.410  29.0270  28.0565  37.9369
 VKQ  H26  H  HCH3  0   0.244  22.4974  29.4472  38.1852
 VKQ  H27  H  HCH3  0   0.227  23.2495  29.3841  36.5975
 VKQ  H28  H  HCH3  0   0.227  22.9647  27.8965  37.5019

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
 VKQ  C22  N4   single    1.441  0.020  1.441
 VKQ  N4   C21  single    1.337  0.020  1.337
 VKQ  N3   C20  aromatic  1.315  0.020  1.315
 VKQ  N3   C19  aromatic  1.331  0.020  1.331
 VKQ  C21  O1   double    1.226  0.020  1.226
 VKQ  C21  C19  single    1.494  0.020  1.494
 VKQ  C20  C16  aromatic  1.412  0.020  1.412
 VKQ  C19  C18  aromatic  1.385  0.020  1.385
 VKQ  C16  N2   single    1.377  0.020  1.377
 VKQ  C16  C17  aromatic  1.401  0.020  1.401
 VKQ  C18  C17  aromatic  1.382  0.020  1.382
 VKQ  C12  C13  single    1.514  0.020  1.514
 VKQ  C12  N1   single    1.448  0.020  1.448
 VKQ  C6   C5   aromatic  1.377  0.020  1.377
 VKQ  C6   C7   aromatic  1.401  0.020  1.401
 VKQ  N2   C13  single    1.458  0.020  1.458
 VKQ  N2   C14  single    1.452  0.020  1.452
 VKQ  C15  C14  single    1.517  0.020  1.517
 VKQ  C15  N1   single    1.446  0.020  1.446
 VKQ  C5   C4   aromatic  1.400  0.020  1.400
 VKQ  C11  N1   single    1.445  0.020  1.445
 VKQ  C11  C7   single    1.508  0.020  1.508
 VKQ  C7   C8   aromatic  1.383  0.020  1.383
 VKQ  C4   C3   single    1.432  0.020  1.432
 VKQ  C4   C9   aromatic  1.400  0.020  1.400
 VKQ  C3   C2   double    1.351  0.020  1.351
 VKQ  C8   C9   aromatic  1.395  0.020  1.395
 VKQ  C9   N    single    1.371  0.020  1.371
 VKQ  C    C1   single    1.520  0.020  1.520
 VKQ  C2   C1   single    1.500  0.020  1.500
 VKQ  C2   C10  single    1.465  0.020  1.465
 VKQ  N    C10  single    1.369  0.020  1.369
 VKQ  C10  O    double    1.225  0.020  1.225
 VKQ  C1   H1   single    0.970  0.020  1.090
 VKQ  C1   H2   single    0.970  0.020  1.090
 VKQ  C3   H3   single    0.930  0.020  1.080
 VKQ  C8   H4   single    0.930  0.020  1.080
 VKQ  C11  H5   single    0.970  0.020  1.090
 VKQ  C11  H6   single    0.970  0.020  1.090
 VKQ  C12  H7   single    0.970  0.020  1.090
 VKQ  C12  H8   single    0.970  0.020  1.090
 VKQ  C13  H9   single    0.970  0.020  1.090
 VKQ  C13  H10  single    0.970  0.020  1.090
 VKQ  C14  H11  single    0.970  0.020  1.090
 VKQ  C14  H12  single    0.970  0.020  1.090
 VKQ  C15  H13  single    0.970  0.020  1.090
 VKQ  C15  H14  single    0.970  0.020  1.090
 VKQ  C20  H15  single    0.930  0.020  1.080
 VKQ  C22  H16  single    0.970  0.020  1.090
 VKQ  C22  H17  single    0.970  0.020  1.090
 VKQ  C22  H18  single    0.970  0.020  1.090
 VKQ  N4   H19  single    0.860  0.020  1.020
 VKQ  C18  H20  single    0.930  0.020  1.080
 VKQ  C17  H21  single    0.930  0.020  1.080
 VKQ  C6   H23  single    0.930  0.020  1.080
 VKQ  C5   H24  single    0.930  0.020  1.080
 VKQ  N    H25  single    0.860  0.020  1.020
 VKQ  C    H26  single    0.970  0.020  1.090
 VKQ  C    H27  single    0.970  0.020  1.090
 VKQ  C    H28  single    0.970  0.020  1.090

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
 VKQ  H2   C1   H1   105.01  3.000
 VKQ  H2   C1   C    109.38  3.000
 VKQ  H1   C1   C    109.41  3.000
 VKQ  H2   C1   C2   108.67  3.000
 VKQ  H1   C1   C2   108.66  3.000
 VKQ  C    C1   C2   115.22  3.000
 VKQ  C10  C2   C3   119.38  3.000
 VKQ  C10  C2   C1   116.27  3.000
 VKQ  C3   C2   C1   124.35  3.000
 VKQ  H3   C3   C4   117.25  3.000
 VKQ  H3   C3   C2   120.25  3.000
 VKQ  C4   C3   C2   122.49  3.000
 VKQ  C6   C7   C11  119.89  3.000
 VKQ  C11  C7   C8   120.63  3.000
 VKQ  C6   C7   C8   119.45  3.000
 VKQ  H4   C8   C9   119.91  3.000
 VKQ  H4   C8   C7   119.98  3.000
 VKQ  C9   C8   C7   120.10  3.000
 VKQ  N    C9   C4   118.15  3.000
 VKQ  N    C9   C8   121.11  3.000
 VKQ  C4   C9   C8   120.74  3.000
 VKQ  O    C10  N    120.60  3.000
 VKQ  O    C10  C2   123.62  3.000
 VKQ  N    C10  C2   115.78  3.000
 VKQ  H6   C11  H5   105.94  3.000
 VKQ  H6   C11  N1   107.89  3.000
 VKQ  H5   C11  N1   112.33  3.000
 VKQ  H6   C11  C7   108.31  3.000
 VKQ  H5   C11  C7   109.25  3.000
 VKQ  N1   C11  C7   112.81  3.000
 VKQ  H8   C12  H7   107.28  3.000
 VKQ  H8   C12  N1   111.35  3.000
 VKQ  H7   C12  N1   110.02  3.000
 VKQ  H8   C12  C13  109.59  3.000
 VKQ  H7   C12  C13  107.94  3.000
 VKQ  N1   C12  C13  110.55  3.000
 VKQ  H10  C13  H9   107.42  3.000
 VKQ  H10  C13  N2   110.34  3.000
 VKQ  H9   C13  N2   110.57  3.000
 VKQ  H10  C13  C12  109.36  3.000
 VKQ  H9   C13  C12  107.67  3.000
 VKQ  N2   C13  C12  111.37  3.000
 VKQ  H12  C14  H11  107.57  3.000
 VKQ  H12  C14  N2   111.22  3.000
 VKQ  H11  C14  N2   109.50  3.000
 VKQ  H12  C14  C15  109.61  3.000
 VKQ  H11  C14  C15  107.34  3.000
 VKQ  N2   C14  C15  111.44  3.000
 VKQ  H14  C15  H13  107.26  3.000
 VKQ  H14  C15  N1   109.56  3.000
 VKQ  H13  C15  N1   111.73  3.000
 VKQ  H14  C15  C14  108.06  3.000
 VKQ  H13  C15  C14  109.21  3.000
 VKQ  N1   C15  C14  110.88  3.000
 VKQ  N2   C16  C17  122.88  3.000
 VKQ  C17  C16  C20  115.55  3.000
 VKQ  N2   C16  C20  121.56  3.000
 VKQ  N3   C19  C18  121.21  3.000
 VKQ  C18  C19  C21  120.57  3.000
 VKQ  N3   C19  C21  118.22  3.000
 VKQ  H15  C20  N3   115.45  3.000
 VKQ  H15  C20  C16  120.73  3.000
 VKQ  N3   C20  C16  123.81  3.000
 VKQ  N4   C21  O1   123.42  3.000
 VKQ  O1   C21  C19  121.43  3.000
 VKQ  N4   C21  C19  115.15  3.000
 VKQ  H18  C22  H17  108.12  3.000
 VKQ  H18  C22  H16  108.26  3.000
 VKQ  H17  C22  H16  108.28  3.000
 VKQ  H18  C22  N4   111.74  3.000
 VKQ  H17  C22  N4   111.83  3.000
 VKQ  H16  C22  N4   108.51  3.000
 VKQ  H19  N4   C22  119.70  3.000
 VKQ  H19  N4   C21  117.72  3.000
 VKQ  C22  N4   C21  122.57  3.000
 VKQ  H20  C18  C17  119.97  3.000
 VKQ  H20  C18  C19  120.64  3.000
 VKQ  C17  C18  C19  119.38  3.000
 VKQ  H21  C17  C18  118.44  3.000
 VKQ  H21  C17  C16  121.44  3.000
 VKQ  C18  C17  C16  120.12  3.000
 VKQ  C20  N3   C19  119.93  3.000
 VKQ  C16  N2   C14  117.98  3.000
 VKQ  C14  N2   C13  113.32  3.000
 VKQ  C16  N2   C13  118.70  3.000
 VKQ  C15  N1   C12  108.96  3.000
 VKQ  C15  N1   C11  112.59  3.000
 VKQ  C12  N1   C11  112.65  3.000
 VKQ  H23  C6   C5   119.95  3.000
 VKQ  H23  C6   C7   119.55  3.000
 VKQ  C5   C6   C7   120.50  3.000
 VKQ  H24  C5   C4   118.99  3.000
 VKQ  H24  C5   C6   120.26  3.000
 VKQ  C4   C5   C6   120.75  3.000
 VKQ  C5   C4   C9   118.45  3.000
 VKQ  C9   C4   C3   118.18  3.000
 VKQ  C5   C4   C3   123.37  3.000
 VKQ  H25  N    C10  115.96  3.000
 VKQ  H25  N    C9   118.02  3.000
 VKQ  C10  N    C9   126.01  3.000
 VKQ  H28  C    H27  107.91  3.000
 VKQ  H28  C    H26  107.45  3.000
 VKQ  H27  C    H26  107.48  3.000
 VKQ  H28  C    C1   111.92  3.000
 VKQ  H27  C    C1   111.91  3.000
 VKQ  H26  C    C1   109.95  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
 VKQ  CONST_01  C4   C5   C6   C7      0.00   0.0  0
 VKQ  CONST_02  C4   C9   C8   C7      0.00   0.0  0
 VKQ  CONST_03  C5   C6   C7   C8      0.00   0.0  0
 VKQ  CONST_04  C5   C4   C9   C8      0.00   0.0  0
 VKQ  CONST_05  C6   C5   C4   C9      0.00   0.0  0
 VKQ  CONST_06  C6   C7   C8   C9      0.00   0.0  0
 VKQ  CONST_07  C19  N3   C20  C16     0.00   0.0  0
 VKQ  CONST_08  C19  C18  C17  C16     0.00   0.0  0
 VKQ  CONST_09  C18  C19  N3   C20     0.00   0.0  0
 VKQ  CONST_10  C18  C17  C16  C20     0.00   0.0  0
 VKQ  CONST_11  N3   C20  C16  C17     0.00   0.0  0
 VKQ  CONST_12  N3   C19  C18  C17     0.00   0.0  0
 VKQ  CONST_13  N2   C16  C17  C18   180.00   0.0  0
 VKQ  CONST_14  N2   C16  C20  N3    180.00   0.0  0
 VKQ  CONST_15  C9   N    C10  C2      0.00   0.0  0
 VKQ  CONST_16  C11  C7   C8   C9    180.00   0.0  0
 VKQ  CONST_17  C5   C6   C7   C11   180.00   0.0  0
 VKQ  CONST_18  C21  C19  N3   C20   180.00   0.0  0
 VKQ  CONST_19  C17  C18  C19  C21   180.00   0.0  0
 VKQ  CONST_20  O    C10  N    C9    180.00   0.0  0
 VKQ  CONST_21  H24  C5   C4   C3      0.00   0.0  0
 VKQ  CONST_22  H24  C5   C6   C7    180.00   0.0  0
 VKQ  CONST_23  H23  C6   C7   C8    180.00   0.0  0
 VKQ  CONST_24  H24  C5   C4   C9    180.00   0.0  0
 VKQ  CONST_25  H20  C18  C17  C16   180.00   0.0  0
 VKQ  CONST_26  H15  C20  N3   C19   180.00   0.0  0
 VKQ  CONST_27  H21  C17  C18  C19   180.00   0.0  0
 VKQ  CONST_28  H21  C17  C16  C20   180.00   0.0  0
 VKQ  CONST_29  H15  C20  C16  C17   180.00   0.0  0
 VKQ  CONST_30  H20  C18  C19  N3    180.00   0.0  0
 VKQ  CONST_31  H15  C20  C16  N2      0.00   0.0  0
 VKQ  CONST_32  H21  C17  C16  N2      0.00   0.0  0
 VKQ  CONST_33  H4   C8   C7   C6    180.00   0.0  0
 VKQ  CONST_34  H23  C6   C5   C4    180.00   0.0  0
 VKQ  CONST_35  H4   C8   C9   C4    180.00   0.0  0
 VKQ  CONST_36  H4   C8   C9   N       0.00   0.0  0
 VKQ  CONST_37  H25  N    C10  C2    180.00   0.0  0
 VKQ  CONST_38  H25  N    C10  O       0.00   0.0  0
 VKQ  CONST_39  C22  N4   C21  C19   180.00   0.0  0
 VKQ  CONST_40  H19  N4   C21  C19     0.00   0.0  0
 VKQ  CONST_41  O1   C21  N4   C22     0.00   0.0  0
 VKQ  CONST_42  H19  N4   C21  O1    180.00   0.0  0
 VKQ  Var_01    C5   C4   C3   C2   -179.29  30.0  1
 VKQ  Var_02    C9   C4   C3   C2      0.29  30.0  1
 VKQ  Var_03    N    C10  C2   C3     -0.73  30.0  1
 VKQ  Var_04    C10  N    C9   C8    179.36  30.0  1
 VKQ  Var_05    C4   C3   C2   C10     0.19  30.0  1
 VKQ  Var_06    C4   C9   N    C10    -0.41  30.0  1
 VKQ  Var_07    C16  N2   C13  C12   164.92  30.0  1
 VKQ  Var_08    C14  N2   C13  C12   -50.14  30.0  1
 VKQ  Var_09    C14  C15  N1   C12    60.86  30.0  1
 VKQ  Var_10    C15  N1   C12  C13   -61.19  30.0  1
 VKQ  Var_11    C20  C16  N2   C13   -36.85  30.0  1
 VKQ  Var_12    C17  C16  N2   C13   144.45  30.0  1
 VKQ  Var_13    C15  C14  N2   C13    49.67  30.0  1
 VKQ  Var_14    C20  C16  N2   C14   179.83  30.0  1
 VKQ  Var_15    C17  C16  N2   C14     1.14  30.0  1
 VKQ  Var_16    C16  N2   C14  C15  -165.12  30.0  1
 VKQ  Var_17    N1   C12  C13  N2     55.77  30.0  1
 VKQ  Var_18    N1   C15  C14  N2    -55.09  30.0  1
 VKQ  Var_19    C4   C3   C2   C1   -179.99  30.0  1
 VKQ  Var_20    N    C10  C2   C1    179.43  30.0  1
 VKQ  Var_21    O    C10  C2   C3    179.23  30.0  1
 VKQ  Var_22    C12  N1   C11  C7    -70.96  30.0  3
 VKQ  Var_23    C15  N1   C11  C7    165.32  30.0  3
 VKQ  Var_24    N1   C11  C7   C8    -32.29  30.0  2
 VKQ  Var_25    C13  C12  N1   C11   173.10  30.0  1
 VKQ  Var_26    C14  C15  N1   C11  -173.40  30.0  1
 VKQ  Var_27    C6   C7   C11  N1    149.40  30.0  2
 VKQ  Var_28    H25  N    C9   C8      0.23  30.0  1
 VKQ  Var_29    H3   C3   C4   C9   -179.79  30.0  1
 VKQ  Var_30    H3   C3   C2   C10  -179.73  30.0  1
 VKQ  Var_31    H13  C15  N1   C12   -61.23  30.0  1
 VKQ  Var_32    H14  C15  N1   C12  -179.95  30.0  1
 VKQ  Var_33    H11  C14  N2   C13   168.29  30.0  1
 VKQ  Var_34    H12  C14  N2   C13   -72.96  30.0  1
 VKQ  Var_35    H9   C13  N2   C14  -169.80  30.0  1
 VKQ  Var_36    H10  C13  N2   C14    71.50  30.0  1
 VKQ  Var_37    H7   C12  N1   C15   179.68  30.0  1
 VKQ  Var_38    H8   C12  N1   C15    60.88  30.0  1
 VKQ  Var_39    H9   C13  N2   C16    45.26  30.0  1
 VKQ  Var_40    H10  C13  N2   C16   -73.43  30.0  1
 VKQ  Var_41    H11  C14  N2   C16   -46.51  30.0  1
 VKQ  Var_42    H12  C14  N2   C16    72.25  30.0  1
 VKQ  Var_43    H7   C12  C13  N2    176.15  30.0  1
 VKQ  Var_44    H8   C12  C13  N2    -67.32  30.0  1
 VKQ  Var_45    H13  C15  C14  N2     68.46  30.0  1
 VKQ  Var_46    H14  C15  C14  N2   -175.17  30.0  1
 VKQ  Var_47    H9   C13  C12  N1    177.14  30.0  1
 VKQ  Var_48    H10  C13  C12  N1    -66.45  30.0  1
 VKQ  Var_49    H11  C14  C15  N1   -174.98  30.0  1
 VKQ  Var_50    H12  C14  C15  N1     68.47  30.0  1
 VKQ  Var_51    H3   C3   C4   C5      0.63  30.0  1
 VKQ  Var_52    H25  N    C9   C4   -179.55  30.0  1
 VKQ  Var_53    O    C10  C2   C1     -0.61  30.0  1
 VKQ  Var_54    C    C1   C2   C3     -0.20  30.0  3
 VKQ  Var_55    C    C1   C2   C10   179.63  30.0  3
 VKQ  Var_56    N3   C19  C21  O1   -179.42  30.0  2
 VKQ  Var_57    C18  C19  C21  O1      0.40  30.0  2
 VKQ  Var_58    N3   C19  C21  N4      0.52  30.0  2
 VKQ  Var_59    C18  C19  C21  N4   -179.66  30.0  2
 VKQ  Var_60    H3   C3   C2   C1      0.09  30.0  1
 VKQ  Var_61    H1   C1   C2   C3   -123.34  30.0  3
 VKQ  Var_62    H2   C1   C2   C3    122.92  30.0  3
 VKQ  Var_63    H5   C11  C7   C8   -157.98  30.0  2
 VKQ  Var_64    H6   C11  C7   C8     87.06  30.0  2
 VKQ  Var_65    H1   C1   C2   C10    56.49  30.0  3
 VKQ  Var_66    H2   C1   C2   C10   -57.25  30.0  3
 VKQ  Var_67    H7   C12  N1   C11    53.98  30.0  1
 VKQ  Var_68    H8   C12  N1   C11   -64.83  30.0  1
 VKQ  Var_69    H13  C15  N1   C11    64.51  30.0  1
 VKQ  Var_70    H14  C15  N1   C11   -54.21  30.0  1
 VKQ  Var_71    H5   C11  N1   C12    53.05  30.0  3
 VKQ  Var_72    H6   C11  N1   C12   169.44  30.0  3
 VKQ  Var_73    H5   C11  N1   C15   -70.67  30.0  3
 VKQ  Var_74    H6   C11  N1   C15    45.72  30.0  3
 VKQ  Var_75    H5   C11  C7   C6     23.71  30.0  2
 VKQ  Var_76    H6   C11  C7   C6    -91.25  30.0  2
 VKQ  Var_77    H26  C    C1   C2   -179.89  30.0  3
 VKQ  Var_78    H27  C    C1   C2    -60.52  30.0  3
 VKQ  Var_79    H28  C    C1   C2     60.77  30.0  3
 VKQ  Var_80    H16  C22  N4   C21   179.54  30.0  3
 VKQ  Var_81    H17  C22  N4   C21   -61.10  30.0  3
 VKQ  Var_82    H18  C22  N4   C21    60.26  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
 VKQ  plan-1  C16  0.020
 VKQ  plan-1  C19  0.020
 VKQ  plan-1  C20  0.020
 VKQ  plan-1  C21  0.020
 VKQ  plan-1  C18  0.020
 VKQ  plan-1  C17  0.020
 VKQ  plan-1  N3   0.020
 VKQ  plan-1  N2   0.020
 VKQ  plan-1  H15  0.020
 VKQ  plan-1  H20  0.020
 VKQ  plan-1  H21  0.020
 VKQ  plan-2  C3   0.020
 VKQ  plan-2  C7   0.020
 VKQ  plan-2  C8   0.020
 VKQ  plan-2  C9   0.020
 VKQ  plan-2  C11  0.020
 VKQ  plan-2  C6   0.020
 VKQ  plan-2  C5   0.020
 VKQ  plan-2  C4   0.020
 VKQ  plan-2  N    0.020
 VKQ  plan-2  H4   0.020
 VKQ  plan-2  H23  0.020
 VKQ  plan-2  H24  0.020
 VKQ  plan-3  C19  0.020
 VKQ  plan-3  C21  0.020
 VKQ  plan-3  C22  0.020
 VKQ  plan-3  O1   0.020
 VKQ  plan-3  N4   0.020
 VKQ  plan-3  H19  0.020
 VKQ  plan-4  C2   0.020
 VKQ  plan-4  C9   0.020
 VKQ  plan-4  C10  0.020
 VKQ  plan-4  N    0.020
 VKQ  plan-4  O    0.020
 VKQ  plan-4  H25  0.020

