# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 03:17:02 2022
#   Inital geometry file: a 130 line input string
#   Ligand name: 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(C)cnc1N2CCN(CCCC3=Nc4c(Cl)cccc4C(=O)N3)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
 VKW  VKW  "8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one"
  ligand  53  28  .  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_VKW
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
 VKW  C1   C   CR5   0   0.279   3.7193  42.3661  10.3158
 VKW  C2   C   CR15  0  -0.268   3.2554  42.7534   9.0939
 VKW  C3   C   CR5   0   0.641   5.2455  42.0759   8.7556
 VKW  C7   C   CH2   0  -0.288   7.7256  40.7700   6.3524
 VKW  C8   C   CH2   0  -0.295   6.4153  41.4038   6.7781
 VKW  C10  C   CH2   0  -0.458  11.2722  42.0170   6.2308
 VKW  C11  C   CH2   0  -0.527  12.5086  41.3888   5.5792
 VKW  C12  C   CR6   0   0.470  13.7204  42.2296   5.8157
 VKW  C13  C   CR6   0   0.548  14.9752  44.1639   5.0591
 VKW  C14  C   CR66  0  -0.115  15.8332  43.9197   6.2162
 VKW  C15  C   CR16  0  -0.269  16.9265  44.7493   6.4725
 VKW  C16  C   CR16  0  -0.271  17.7241  44.5087   7.5688
 VKW  C19  C   CR66  0   0.341  15.5286  42.8371   7.0564
 VKW  C18  C   CR6   0  -0.151  16.3623  42.6212   8.1680
 VKW  C17  C   CR16  0  -0.208  17.4403  43.4394   8.4210
 VKW  O    O   O     0  -0.437  15.1188  45.0621   4.2528
 VKW  N4   N   NR16  0  -0.692  13.9439  43.2559   4.9484
 VKW  N5   N   N     0  -0.445  14.4674  42.0019   6.8380
 VKW  N3   N   NT    0  -0.424   8.8502  41.6392   6.6464
 VKW  C6   C   CH2   0  -0.292   8.8821  41.9403   8.0656
 VKW  C5   C   CH2   0  -0.314   7.5830  42.5813   8.5087
 VKW  N2   N   NT    0  -0.520   6.4590  41.7024   8.1992
 VKW  N    N   N     0  -0.473   4.2128  42.5771   8.1297
 VKW  N1   N   NR5   0  -0.485   4.9988  41.9141  10.0826
 VKW  C4   C   CH3   0  -0.546   5.8908  41.3398  11.0601
 VKW  C    C   CH3   0  -0.742   3.0893  42.3777  11.6595
 VKW  H1   H   HCR5  0   0.238   2.2800  43.1552   8.8629
 VKW  H2   H   HCH2  0   0.240   7.6911  40.5847   5.2762
 VKW  H3   H   HCH2  0   0.193   7.8292  39.7891   6.8477
 VKW  H4   H   HCH2  0   0.209   6.2353  42.3071   6.1793
 VKW  H5   H   HCH2  0   0.246   5.5983  40.7095   6.5802
 VKW  H6   H   HCH2  0   0.234   9.9346  40.7698   5.1219
 VKW  H7   H   HCH2  0   0.194  10.3453  40.1354   6.7106
 VKW  H8   H   HCH2  0   0.248  11.5149  42.2637   7.2663
 VKW  H9   H   HCH2  0   0.241  11.0141  42.9522   5.7279
 VKW  H10  H   HCH2  0   0.268  12.3417  41.2498   4.5083
 VKW  H11  H   HCH2  0   0.272  12.6967  40.4069   6.0147
 VKW  H12  H   HCR6  0   0.273  17.1390  45.5753   5.8075
 VKW  H13  H   HCR6  0   0.274  18.5733  45.1442   7.7788
 VKW  H14  H   HCR6  0   0.288  18.0683  43.2535   9.2820
 VKW  H15  H   HNR6  0   0.430  13.3148  43.3724   4.1626
 VKW  H17  H   HCH2  0   0.195   9.0654  41.0339   8.6689
 VKW  H18  H   HCH2  0   0.245   9.6901  42.6404   8.2813
 VKW  H19  H   HCH2  0   0.257   7.6302  42.7671   9.5819
 VKW  H20  H   HCH2  0   0.222   7.4655  43.5554   8.0122
 VKW  H21  H   HCH3  0   0.266   5.3281  40.7349  11.7681
 VKW  H22  H   HCH3  0   0.264   6.6086  40.6977  10.5545
 VKW  H23  H   HCH3  0   0.253   6.4340  42.1070  11.6125
 VKW  H24  H   HCH3  0   0.246   2.9976  41.3758  12.0847
 VKW  H25  H   HCH3  0   0.246   3.6534  42.9823  12.3727
 VKW  H26  H   HCH3  0   0.258   2.0875  42.7975  11.5884
 VKW  C9   C   CH2   0  -0.253  10.0893  41.0608   6.1652
 VKW  CL   CL  CL    0  -0.106  16.0209  41.3047   9.2307

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
 VKW  O    C13  double    1.216  0.020  1.216
 VKW  N4   C13  single    1.379  0.020  1.379
 VKW  N4   C12  single    1.362  0.020  1.362
 VKW  C13  C14  single    1.461  0.020  1.461
 VKW  C11  C12  single    1.494  0.020  1.494
 VKW  C11  C10  single    1.532  0.020  1.532
 VKW  C12  N5   double    1.287  0.020  1.287
 VKW  C14  C15  aromatic  1.396  0.020  1.396
 VKW  C14  C19  aromatic  1.404  0.020  1.404
 VKW  C10  C9   single    1.522  0.020  1.522
 VKW  C9   N3   single    1.450  0.020  1.450
 VKW  C15  C16  aromatic  1.377  0.020  1.377
 VKW  C7   N3   single    1.451  0.020  1.451
 VKW  C7   C8   single    1.517  0.020  1.517
 VKW  N3   C6   single    1.451  0.020  1.451
 VKW  N5   C19  single    1.368  0.020  1.368
 VKW  C8   N2   single    1.453  0.020  1.453
 VKW  C19  C18  aromatic  1.406  0.020  1.406
 VKW  C16  C17  aromatic  1.396  0.020  1.396
 VKW  C18  C17  aromatic  1.377  0.020  1.377
 VKW  C18  CL   single    1.726  0.020  1.726
 VKW  N    C3   aromatic  1.307  0.020  1.307
 VKW  N    C2   aromatic  1.370  0.020  1.370
 VKW  C6   C5   single    1.515  0.020  1.515
 VKW  N2   C5   single    1.460  0.020  1.460
 VKW  N2   C3   single    1.386  0.020  1.386
 VKW  C3   N1   aromatic  1.359  0.020  1.359
 VKW  C2   C1   aromatic  1.363  0.020  1.363
 VKW  N1   C1   aromatic  1.377  0.020  1.377
 VKW  N1   C4   single    1.443  0.020  1.443
 VKW  C1   C    single    1.484  0.020  1.484
 VKW  C2   H1   single    0.930  0.020  1.080
 VKW  C7   H2   single    0.970  0.020  1.090
 VKW  C7   H3   single    0.970  0.020  1.090
 VKW  C8   H4   single    0.970  0.020  1.090
 VKW  C8   H5   single    0.970  0.020  1.090
 VKW  C9   H6   single    0.970  0.020  1.090
 VKW  C9   H7   single    0.970  0.020  1.090
 VKW  C10  H8   single    0.970  0.020  1.090
 VKW  C10  H9   single    0.970  0.020  1.090
 VKW  C11  H10  single    0.970  0.020  1.090
 VKW  C11  H11  single    0.970  0.020  1.090
 VKW  C15  H12  single    0.930  0.020  1.080
 VKW  C16  H13  single    0.930  0.020  1.080
 VKW  C17  H14  single    0.930  0.020  1.080
 VKW  N4   H15  single    0.860  0.020  1.020
 VKW  C6   H17  single    0.970  0.020  1.090
 VKW  C6   H18  single    0.970  0.020  1.090
 VKW  C5   H19  single    0.970  0.020  1.090
 VKW  C5   H20  single    0.970  0.020  1.090
 VKW  C4   H21  single    0.970  0.020  1.090
 VKW  C4   H22  single    0.970  0.020  1.090
 VKW  C4   H23  single    0.970  0.020  1.090
 VKW  C    H24  single    0.970  0.020  1.090
 VKW  C    H25  single    0.970  0.020  1.090
 VKW  C    H26  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
 VKW  C    C1   N1   123.39  3.000
 VKW  C    C1   C2   131.68  3.000
 VKW  N1   C1   C2   104.93  3.000
 VKW  H1   C2   N    121.91  3.000
 VKW  H1   C2   C1   127.21  3.000
 VKW  N    C2   C1   110.88  3.000
 VKW  N1   C3   N    111.69  3.000
 VKW  N1   C3   N2   121.24  3.000
 VKW  N    C3   N2   127.05  3.000
 VKW  H3   C7   H2   107.11  3.000
 VKW  H3   C7   N3   111.63  3.000
 VKW  H2   C7   N3   109.00  3.000
 VKW  H3   C7   C8   109.06  3.000
 VKW  H2   C7   C8   108.66  3.000
 VKW  N3   C7   C8   111.24  3.000
 VKW  H5   C8   H4   107.58  3.000
 VKW  H5   C8   N2   109.33  3.000
 VKW  H4   C8   N2   111.66  3.000
 VKW  H5   C8   C7   109.29  3.000
 VKW  H4   C8   C7   109.40  3.000
 VKW  N2   C8   C7   109.54  3.000
 VKW  H9   C10  H8   107.19  3.000
 VKW  H9   C10  C11  110.23  3.000
 VKW  H8   C10  C11  108.46  3.000
 VKW  H9   C10  C9   109.52  3.000
 VKW  H8   C10  C9   110.82  3.000
 VKW  C11  C10  C9   110.56  3.000
 VKW  H11  C11  H10  107.65  3.000
 VKW  H11  C11  C12  107.68  3.000
 VKW  H10  C11  C12  110.53  3.000
 VKW  H11  C11  C10  109.78  3.000
 VKW  H10  C11  C10  110.22  3.000
 VKW  C12  C11  C10  110.89  3.000
 VKW  N5   C12  N4   122.96  3.000
 VKW  N5   C12  C11  119.82  3.000
 VKW  N4   C12  C11  117.16  3.000
 VKW  N4   C13  O    121.46  3.000
 VKW  N4   C13  C14  113.13  3.000
 VKW  O    C13  C14  125.41  3.000
 VKW  C19  C14  C15  121.22  3.000
 VKW  C19  C14  C13  118.39  3.000
 VKW  C15  C14  C13  120.39  3.000
 VKW  H12  C15  C16  120.61  3.000
 VKW  H12  C15  C14  119.66  3.000
 VKW  C16  C15  C14  119.73  3.000
 VKW  H13  C16  C17  119.41  3.000
 VKW  H13  C16  C15  120.46  3.000
 VKW  C17  C16  C15  120.12  3.000
 VKW  N5   C19  C18  119.50  3.000
 VKW  C18  C19  C14  117.57  3.000
 VKW  N5   C19  C14  122.93  3.000
 VKW  C17  C18  CL   119.67  3.000
 VKW  CL   C18  C19  119.12  3.000
 VKW  C17  C18  C19  121.21  3.000
 VKW  H14  C17  C18  119.91  3.000
 VKW  H14  C17  C16  119.95  3.000
 VKW  C18  C17  C16  120.14  3.000
 VKW  H15  N4   C13  116.81  3.000
 VKW  H15  N4   C12  118.59  3.000
 VKW  C13  N4   C12  124.61  3.000
 VKW  C19  N5   C12  117.98  3.000
 VKW  C6   N3   C9   112.87  3.000
 VKW  C6   N3   C7   109.84  3.000
 VKW  C9   N3   C7   110.86  3.000
 VKW  H18  C6   H17  107.22  3.000
 VKW  H18  C6   C5   107.81  3.000
 VKW  H17  C6   C5   109.26  3.000
 VKW  H18  C6   N3   110.05  3.000
 VKW  H17  C6   N3   111.57  3.000
 VKW  C5   C6   N3   110.80  3.000
 VKW  H20  C5   H19  107.34  3.000
 VKW  H20  C5   N2   110.81  3.000
 VKW  H19  C5   N2   110.16  3.000
 VKW  H20  C5   C6   109.54  3.000
 VKW  H19  C5   C6   108.84  3.000
 VKW  N2   C5   C6   110.09  3.000
 VKW  C5   N2   C8   110.74  3.000
 VKW  C5   N2   C3   115.26  3.000
 VKW  C8   N2   C3   114.94  3.000
 VKW  C3   N    C2   105.33  3.000
 VKW  C4   N1   C3   126.63  3.000
 VKW  C4   N1   C1   126.20  3.000
 VKW  C3   N1   C1   107.15  3.000
 VKW  H23  C4   H22  108.79  3.000
 VKW  H23  C4   H21  108.61  3.000
 VKW  H22  C4   H21  108.40  3.000
 VKW  H23  C4   N1   111.79  3.000
 VKW  H22  C4   N1   109.15  3.000
 VKW  H21  C4   N1   110.03  3.000
 VKW  H26  C    H25  107.74  3.000
 VKW  H26  C    H24  107.57  3.000
 VKW  H25  C    H24  107.28  3.000
 VKW  H26  C    C1   109.54  3.000
 VKW  H25  C    C1   112.11  3.000
 VKW  H24  C    C1   112.39  3.000
 VKW  H7   C9   H6   106.31  3.000
 VKW  H7   C9   N3   111.63  3.000
 VKW  H6   C9   N3   107.57  3.000
 VKW  H7   C9   C10  108.96  3.000
 VKW  H6   C9   C10  108.54  3.000
 VKW  N3   C9   C10  113.53  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
 VKW  CONST_01  C3   N    C2   C1      0.00   0.0  0
 VKW  CONST_02  N    C3   N1   C1      0.00   0.0  0
 VKW  CONST_03  N1   C3   N    C2      0.00   0.0  0
 VKW  CONST_04  C3   N1   C1   C2      0.00   0.0  0
 VKW  CONST_05  C17  C16  C15  C14     0.00   0.0  0
 VKW  CONST_06  C17  C18  C19  C14     0.00   0.0  0
 VKW  CONST_07  C18  C19  C14  C15     0.00   0.0  0
 VKW  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 VKW  CONST_09  C19  C14  C15  C16     0.00   0.0  0
 VKW  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 VKW  CONST_11  N1   C1   C2   N       0.00   0.0  0
 VKW  CONST_12  N2   C3   N1   C1    180.00   0.0  0
 VKW  CONST_13  N2   C3   N    C2    180.00   0.0  0
 VKW  CONST_14  C14  C13  N4   C12     0.00   0.0  0
 VKW  CONST_15  N5   C12  N4   C13     0.00   0.0  0
 VKW  CONST_16  N4   C12  N5   C19     0.00   0.0  0
 VKW  CONST_17  C4   N1   C1   C2    180.00   0.0  0
 VKW  CONST_18  C    C1   N1   C3    180.00   0.0  0
 VKW  CONST_19  CL   C18  C19  C14   180.00   0.0  0
 VKW  CONST_20  CL   C18  C17  C16   180.00   0.0  0
 VKW  CONST_21  N5   C19  C18  CL      0.00   0.0  0
 VKW  CONST_22  C4   N1   C3   N2      0.00   0.0  0
 VKW  CONST_23  C4   N1   C3   N     180.00   0.0  0
 VKW  CONST_24  C    C1   C2   N     180.00   0.0  0
 VKW  CONST_25  C13  N4   C12  C11   180.00   0.0  0
 VKW  CONST_26  C19  N5   C12  C11   180.00   0.0  0
 VKW  CONST_27  O    C13  N4   C12   180.00   0.0  0
 VKW  CONST_28  H1   C2   N    C3    180.00   0.0  0
 VKW  CONST_29  H12  C15  C14  C13     0.00   0.0  0
 VKW  CONST_30  H13  C16  C15  C14   180.00   0.0  0
 VKW  CONST_31  H14  C17  C16  C15   180.00   0.0  0
 VKW  CONST_32  H12  C15  C14  C19   180.00   0.0  0
 VKW  CONST_33  H14  C17  C18  C19   180.00   0.0  0
 VKW  CONST_34  H13  C16  C17  C18   180.00   0.0  0
 VKW  CONST_35  H12  C15  C16  C17   180.00   0.0  0
 VKW  CONST_36  H1   C2   C1   N1    180.00   0.0  0
 VKW  CONST_37  H15  N4   C13  C14   180.00   0.0  0
 VKW  CONST_38  H15  N4   C12  N5    180.00   0.0  0
 VKW  CONST_39  H15  N4   C12  C11     0.00   0.0  0
 VKW  CONST_40  H15  N4   C13  O       0.00   0.0  0
 VKW  Var_01    C7   C8   N2   C3   -169.64  30.0  1
 VKW  Var_02    C6   C5   N2   C3    169.65  30.0  1
 VKW  Var_03    C5   C6   N3   C7    -57.51  30.0  1
 VKW  Var_04    C5   N2   C8   C7     57.57  30.0  1
 VKW  Var_05    C6   N3   C7   C8     57.95  30.0  1
 VKW  Var_06    C6   C5   N2   C8    -57.73  30.0  1
 VKW  Var_07    N    C3   N2   C8    -22.75  30.0  2
 VKW  Var_08    N1   C3   N2   C8    155.65  30.0  2
 VKW  Var_09    N2   C8   C7   N3    -57.98  30.0  1
 VKW  Var_10    N2   C5   C6   N3     57.55  30.0  1
 VKW  Var_11    N    C3   N2   C5    107.88  30.0  2
 VKW  Var_12    N1   C3   N2   C5    -73.71  30.0  2
 VKW  Var_13    C9   N3   C7   C8   -176.62  30.0  1
 VKW  Var_14    C5   C6   N3   C9    178.22  30.0  1
 VKW  Var_15    H4   C8   N2   C3     69.01  30.0  1
 VKW  Var_16    H5   C8   N2   C3    -49.91  30.0  1
 VKW  Var_17    H19  C5   N2   C3     49.61  30.0  1
 VKW  Var_18    H20  C5   N2   C3    -69.03  30.0  1
 VKW  Var_19    H17  C6   N3   C7     64.46  30.0  1
 VKW  Var_20    H18  C6   N3   C7   -176.65  30.0  1
 VKW  Var_21    H19  C5   N2   C8   -177.76  30.0  1
 VKW  Var_22    H20  C5   N2   C8     63.60  30.0  1
 VKW  Var_23    H4   C8   C7   N3     64.72  30.0  1
 VKW  Var_24    H5   C8   C7   N3   -177.73  30.0  1
 VKW  Var_25    H19  C5   C6   N3    178.38  30.0  1
 VKW  Var_26    H20  C5   C6   N3    -64.53  30.0  1
 VKW  Var_27    H2   C7   N3   C6    177.75  30.0  1
 VKW  Var_28    H3   C7   N3   C6    -64.12  30.0  1
 VKW  Var_29    H4   C8   N2   C5    -63.77  30.0  1
 VKW  Var_30    H5   C8   N2   C5    177.30  30.0  1
 VKW  Var_31    H2   C7   C8   N2   -177.98  30.0  1
 VKW  Var_32    H3   C7   C8   N2     65.57  30.0  1
 VKW  Var_33    H17  C6   C5   N2    -65.77  30.0  1
 VKW  Var_34    H18  C6   C5   N2    178.03  30.0  1
 VKW  Var_35    C10  C9   N3   C7    170.37  30.0  1
 VKW  Var_36    N4   C12  C11  C10   -85.27  30.0  3
 VKW  Var_37    N5   C12  C11  C10    91.83  30.0  3
 VKW  Var_38    C6   N3   C9   C10   -65.92  30.0  3
 VKW  Var_39    H21  C4   N1   C1     36.36  30.0  2
 VKW  Var_40    H22  C4   N1   C1    155.20  30.0  2
 VKW  Var_41    H23  C4   N1   C1    -84.41  30.0  2
 VKW  Var_42    H24  C    C1   C2    118.32  30.0  2
 VKW  Var_43    H25  C    C1   C2   -120.73  30.0  2
 VKW  Var_44    H26  C    C1   C2     -1.19  30.0  2
 VKW  Var_45    H21  C4   N1   C3   -141.60  30.0  2
 VKW  Var_46    H22  C4   N1   C3    -22.77  30.0  2
 VKW  Var_47    H23  C4   N1   C3     97.63  30.0  2
 VKW  Var_48    H6   C9   N3   C7     50.26  30.0  1
 VKW  Var_49    H7   C9   N3   C7    -65.99  30.0  1
 VKW  Var_50    H2   C7   N3   C9    -56.82  30.0  1
 VKW  Var_51    H3   C7   N3   C9     61.31  30.0  1
 VKW  Var_52    H17  C6   N3   C9    -59.81  30.0  1
 VKW  Var_53    H18  C6   N3   C9     59.08  30.0  1
 VKW  Var_54    H10  C11  C12  N4     37.27  30.0  2
 VKW  Var_55    H11  C11  C12  N4    154.60  30.0  2
 VKW  Var_56    H10  C11  C12  N5   -145.63  30.0  2
 VKW  Var_57    H11  C11  C12  N5    -28.30  30.0  2
 VKW  Var_58    H6   C9   N3   C6    173.97  30.0  1
 VKW  Var_59    H7   C9   N3   C6     57.72  30.0  1
 VKW  Var_60    H24  C    C1   N1    -61.64  30.0  2
 VKW  Var_61    H25  C    C1   N1     59.31  30.0  2
 VKW  Var_62    H26  C    C1   N1    178.85  30.0  2
 VKW  Var_63    C12  C11  C10  C9   -171.62  30.0  1
 VKW  Var_64    N3   C9   C10  C11  -174.33  30.0  3
 VKW  Var_65    H8   C10  C11  C12   -49.93  30.0  3
 VKW  Var_66    H9   C10  C11  C12    67.14  30.0  3
 VKW  Var_67    H8   C10  C9   N3     65.38  30.0  2
 VKW  Var_68    H9   C10  C9   N3    -52.67  30.0  2
 VKW  Var_69    H10  C11  C10  C9     65.66  30.0  1
 VKW  Var_70    H11  C11  C10  C9    -52.76  30.0  1
 VKW  Var_71    H6   C9   C10  C11   -54.76  30.0  3
 VKW  Var_72    H7   C9   C10  C11    60.59  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
 VKW  plan-1  C1   0.020
 VKW  plan-1  C2   0.020
 VKW  plan-1  C3   0.020
 VKW  plan-1  N2   0.020
 VKW  plan-1  N    0.020
 VKW  plan-1  N1   0.020
 VKW  plan-1  C4   0.020
 VKW  plan-1  C    0.020
 VKW  plan-1  H1   0.020
 VKW  plan-2  C11  0.020
 VKW  plan-2  C12  0.020
 VKW  plan-2  C13  0.020
 VKW  plan-2  C14  0.020
 VKW  plan-2  C15  0.020
 VKW  plan-2  C16  0.020
 VKW  plan-2  C19  0.020
 VKW  plan-2  C18  0.020
 VKW  plan-2  C17  0.020
 VKW  plan-2  O    0.020
 VKW  plan-2  N4   0.020
 VKW  plan-2  N5   0.020
 VKW  plan-2  H12  0.020
 VKW  plan-2  H13  0.020
 VKW  plan-2  H14  0.020
 VKW  plan-2  H15  0.020
 VKW  plan-2  CL   0.020

