# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 23:43:40 2022
#   Inital geometry file: a 144 line input string
#   Ligand name: 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(CN2N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C2=O)cc1
#
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
 VK8  VK8  "6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one"
  ligand  52  32  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_VK8
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
 VK8  C10  C  CR16  0  -0.322  -16.4007    1.8774  -22.3304
 VK8  N12  N  N     0  -0.282  -15.7135   -2.4208  -20.0345
 VK8  C13  C  CR56  0   0.477  -16.3518   -3.4987  -20.3610
 VK8  C17  C  CR16  0  -0.303  -13.6159   -7.2426  -20.6938
 VK8  C20  C  CR16  0  -0.242  -13.7348   -7.8779  -23.3883
 VK8  C21  C  CR16  0  -0.296  -14.0789   -6.6047  -22.9563
 VK8  C24  C  CR6   0   0.039  -18.9107   -6.7177  -21.1974
 VK8  C26  C  CR16  0  -0.364  -20.9516   -7.9935  -20.9162
 VK8  C02  C  CR5   0   0.704  -17.9389   -2.0932  -19.6667
 VK8  C04  C  CH2   0  -0.399  -16.3361   -0.2363  -19.1793
 VK8  C05  C  CR6   0   0.104  -15.8875    0.6267  -20.3248
 VK8  C06  C  CR16  0  -0.283  -14.5501    0.9624  -20.4853
 VK8  C07  C  CR16  0  -0.370  -14.1284    1.7514  -21.5465
 VK8  C08  C  CR6   0   0.348  -15.0541    2.2125  -22.4780
 VK8  C11  C  CR16  0  -0.274  -16.8044    1.0951  -21.2638
 VK8  C14  C  CR6   0   0.214  -15.8812   -4.7506  -20.8836
 VK8  C16  C  CR6   0   0.148  -14.0220   -6.2742  -21.6057
 VK8  C18  C  CR16  0  -0.239  -13.2688   -8.5174  -21.1215
 VK8  C19  C  CR16  0  -0.267  -13.3284   -8.8387  -22.4707
 VK8  C23  C  CR6   0   0.134  -18.0706   -5.5484  -20.8919
 VK8  C25  C  CR16  0  -0.306  -20.1620   -6.8992  -20.6087
 VK8  C27  C  CR6   0   0.349  -20.5006   -8.9491  -21.8243
 VK8  C29  C  CR16  0  -0.322  -19.2469   -8.7891  -22.4109
 VK8  C30  C  CR16  0  -0.272  -18.4675   -7.6905  -22.0959
 VK8  C31  C  CR16  0  -0.015  -18.5814   -4.3818  -20.4302
 VK8  N03  N  NR5   0  -0.370  -16.6812   -1.5763  -19.6054
 VK8  N22  N  N     0  -0.407  -16.7166   -5.6980  -21.1208
 VK8  N32  N  N     0  -0.599  -17.6994   -3.3707  -20.1597
 VK8  O09  O  OH1   0  -0.627  -14.7143    2.9811  -23.5300
 VK8  O28  O  OH1   0  -0.624  -21.2219  -10.0346  -22.1576
 VK8  H1   H  HCR6  0   0.262  -17.1250    2.2363  -23.0509
 VK8  H3   H  HCH2  0   0.290  -13.8774   -4.6394  -20.2218
 VK8  H4   H  HCH2  0   0.292  -14.1189   -4.1468  -21.8752
 VK8  H6   H  HCR6  0   0.253  -13.7811   -8.1198  -24.4424
 VK8  H7   H  HCR6  0   0.249  -14.3923   -5.8582  -23.6768
 VK8  H8   H  HCR6  0   0.273  -21.9162   -8.1083  -20.4347
 VK8  H9   H  HCH2  0   0.289  -15.5551   -0.3146  -18.4224
 VK8  H10  H  HCH2  0   0.285  -17.2197    0.1772  -18.6939
 VK8  H11  H  HCR6  0   0.258  -13.8174    0.6099  -19.7690
 VK8  H12  H  HCR6  0   0.270  -13.0786    2.0041  -21.6466
 VK8  H13  H  HCR6  0   0.256  -17.8553    0.8497  -21.1607
 VK8  H14  H  HCR6  0   0.253  -12.9497   -9.2587  -20.4001
 VK8  H15  H  HCR6  0   0.253  -13.0558   -9.8310  -22.8062
 VK8  H16  H  HCR6  0   0.254  -20.5338   -6.1930  -19.8769
 VK8  H17  H  HCR6  0   0.263  -18.8846   -9.5275  -23.1153
 VK8  H18  H  HCR6  0   0.254  -17.4976   -7.5864  -22.5638
 VK8  H19  H  HCR6  0   0.315  -19.6279   -4.1731  -20.2669
 VK8  H20  H  HOH1  0   0.473  -13.7649    3.1481  -23.5343
 VK8  H21  H  HOH1  0   0.474  -22.0639  -10.0381  -21.6878
 VK8  O01  O  O     0  -0.490  -19.0105   -1.5996  -19.3732
 VK8  C15  C  CH2   0  -0.610  -14.4113   -4.9031  -21.1397
 VK8  H5   H  HCR6  0   0.249  -13.5671   -6.9969  -19.6393

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
 VK8  O09  C08  single    1.346  0.020  1.346
 VK8  C21  C20  aromatic  1.388  0.020  1.388
 VK8  C21  C16  aromatic  1.392  0.020  1.392
 VK8  C20  C19  aromatic  1.389  0.020  1.389
 VK8  C29  C30  aromatic  1.383  0.020  1.383
 VK8  C29  C27  aromatic  1.393  0.020  1.393
 VK8  C30  C24  aromatic  1.396  0.020  1.396
 VK8  C08  C10  aromatic  1.395  0.020  1.395
 VK8  C08  C07  aromatic  1.392  0.020  1.392
 VK8  C15  C16  single    1.499  0.020  1.499
 VK8  C15  C14  single    1.500  0.020  1.500
 VK8  C10  C11  aromatic  1.383  0.020  1.383
 VK8  O28  C27  single    1.345  0.020  1.345
 VK8  C16  C17  aromatic  1.391  0.020  1.391
 VK8  C27  C26  aromatic  1.393  0.020  1.393
 VK8  C19  C18  aromatic  1.388  0.020  1.388
 VK8  N22  C14  double    1.285  0.020  1.285
 VK8  N22  C23  single    1.381  0.020  1.381
 VK8  C14  C13  single    1.436  0.020  1.436
 VK8  C07  C06  aromatic  1.388  0.020  1.388
 VK8  C24  C23  single    1.472  0.020  1.472
 VK8  C24  C25  aromatic  1.395  0.020  1.395
 VK8  C23  C31  double    1.355  0.020  1.355
 VK8  C11  C05  aromatic  1.394  0.020  1.394
 VK8  C26  C25  aromatic  1.384  0.020  1.384
 VK8  C17  C18  aromatic  1.389  0.020  1.389
 VK8  C13  N12  double    1.295  0.020  1.295
 VK8  C13  N32  single    1.369  0.020  1.369
 VK8  N12  N03  single    1.354  0.020  1.354
 VK8  C06  C05  aromatic  1.388  0.020  1.388
 VK8  C31  N32  single    1.369  0.020  1.369
 VK8  C05  C04  single    1.503  0.020  1.503
 VK8  N32  C02  single    1.390  0.020  1.390
 VK8  N03  C02  single    1.361  0.020  1.361
 VK8  N03  C04  single    1.448  0.020  1.448
 VK8  C02  O01  double    1.216  0.020  1.216
 VK8  C10  H1   single    0.930  0.020  1.080
 VK8  C15  H3   single    0.970  0.020  1.090
 VK8  C15  H4   single    0.970  0.020  1.090
 VK8  C17  H5   single    0.930  0.020  1.080
 VK8  C20  H6   single    0.930  0.020  1.080
 VK8  C21  H7   single    0.930  0.020  1.080
 VK8  C26  H8   single    0.930  0.020  1.080
 VK8  C04  H9   single    0.970  0.020  1.090
 VK8  C04  H10  single    0.970  0.020  1.090
 VK8  C06  H11  single    0.930  0.020  1.080
 VK8  C07  H12  single    0.930  0.020  1.080
 VK8  C11  H13  single    0.930  0.020  1.080
 VK8  C18  H14  single    0.930  0.020  1.080
 VK8  C19  H15  single    0.930  0.020  1.080
 VK8  C25  H16  single    0.930  0.020  1.080
 VK8  C29  H17  single    0.930  0.020  1.080
 VK8  C30  H18  single    0.930  0.020  1.080
 VK8  C31  H19  single    0.930  0.020  1.080
 VK8  O09  H20  single    0.850  0.020  0.980
 VK8  O28  H21  single    0.850  0.020  0.980

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
 VK8  H1   C10  C11  120.36  3.000
 VK8  H1   C10  C08  119.70  3.000
 VK8  C11  C10  C08  119.94  3.000
 VK8  N03  N12  C13  104.29  3.000
 VK8  N32  C13  C14  117.25  3.000
 VK8  N32  C13  N12  111.75  3.000
 VK8  C14  C13  N12  131.01  3.000
 VK8  H5   C17  C18  119.77  3.000
 VK8  H5   C17  C16  119.55  3.000
 VK8  C18  C17  C16  120.68  3.000
 VK8  H6   C20  C19  120.08  3.000
 VK8  H6   C20  C21  119.83  3.000
 VK8  C19  C20  C21  120.09  3.000
 VK8  H7   C21  C16  119.57  3.000
 VK8  H7   C21  C20  119.78  3.000
 VK8  C16  C21  C20  120.65  3.000
 VK8  C30  C24  C25  117.75  3.000
 VK8  C25  C24  C23  121.86  3.000
 VK8  C30  C24  C23  120.39  3.000
 VK8  H8   C26  C27  120.32  3.000
 VK8  H8   C26  C25  119.52  3.000
 VK8  C27  C26  C25  120.16  3.000
 VK8  O01  C02  N32  127.63  3.000
 VK8  O01  C02  N03  130.49  3.000
 VK8  N32  C02  N03  101.88  3.000
 VK8  H10  C04  H9   107.38  3.000
 VK8  H10  C04  N03  106.80  3.000
 VK8  H9   C04  N03  107.97  3.000
 VK8  H10  C04  C05  111.33  3.000
 VK8  H9   C04  C05  110.89  3.000
 VK8  N03  C04  C05  112.23  3.000
 VK8  C11  C05  C06  118.34  3.000
 VK8  C06  C05  C04  120.97  3.000
 VK8  C11  C05  C04  120.68  3.000
 VK8  H11  C06  C07  119.01  3.000
 VK8  H11  C06  C05  119.76  3.000
 VK8  C07  C06  C05  121.24  3.000
 VK8  H12  C07  C08  120.32  3.000
 VK8  H12  C07  C06  119.82  3.000
 VK8  C08  C07  C06  119.86  3.000
 VK8  O09  C08  C07  122.97  3.000
 VK8  C07  C08  C10  119.43  3.000
 VK8  O09  C08  C10  117.60  3.000
 VK8  H13  C11  C05  119.84  3.000
 VK8  H13  C11  C10  118.98  3.000
 VK8  C05  C11  C10  121.18  3.000
 VK8  N22  C14  C15  122.04  3.000
 VK8  N22  C14  C13  119.79  3.000
 VK8  C15  C14  C13  118.17  3.000
 VK8  C21  C16  C17  118.87  3.000
 VK8  C17  C16  C15  120.58  3.000
 VK8  C21  C16  C15  120.54  3.000
 VK8  H14  C18  C19  120.12  3.000
 VK8  H14  C18  C17  119.81  3.000
 VK8  C19  C18  C17  120.07  3.000
 VK8  H15  C19  C18  120.17  3.000
 VK8  H15  C19  C20  120.20  3.000
 VK8  C18  C19  C20  119.63  3.000
 VK8  N22  C23  C31  121.29  3.000
 VK8  C31  C23  C24  122.66  3.000
 VK8  N22  C23  C24  116.04  3.000
 VK8  H16  C25  C26  118.03  3.000
 VK8  H16  C25  C24  120.56  3.000
 VK8  C26  C25  C24  121.40  3.000
 VK8  O28  C27  C29  118.08  3.000
 VK8  O28  C27  C26  122.78  3.000
 VK8  C29  C27  C26  119.14  3.000
 VK8  H17  C29  C30  120.08  3.000
 VK8  H17  C29  C27  119.77  3.000
 VK8  C30  C29  C27  120.15  3.000
 VK8  H18  C30  C29  118.88  3.000
 VK8  H18  C30  C24  119.72  3.000
 VK8  C29  C30  C24  121.40  3.000
 VK8  H19  C31  N32  116.87  3.000
 VK8  H19  C31  C23  125.70  3.000
 VK8  N32  C31  C23  117.42  3.000
 VK8  C04  N03  C02  125.80  3.000
 VK8  C04  N03  N12  120.01  3.000
 VK8  C02  N03  N12  114.15  3.000
 VK8  C23  N22  C14  121.78  3.000
 VK8  C31  N32  C02  129.64  3.000
 VK8  C02  N32  C13  107.93  3.000
 VK8  C31  N32  C13  122.44  3.000
 VK8  H20  O09  C08  110.54  3.000
 VK8  H21  O28  C27  110.51  3.000
 VK8  H4   C15  H3   105.47  3.000
 VK8  H4   C15  C16  110.71  3.000
 VK8  H3   C15  C16  110.76  3.000
 VK8  H4   C15  C14  107.83  3.000
 VK8  H3   C15  C14  108.09  3.000
 VK8  C16  C15  C14  113.61  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
 VK8  CONST_01  C06  C07  C08  C10     0.00   0.0  0
 VK8  CONST_02  C06  C05  C11  C10     0.00   0.0  0
 VK8  CONST_03  C20  C21  C16  C17     0.00   0.0  0
 VK8  CONST_04  C20  C19  C18  C17     0.00   0.0  0
 VK8  CONST_05  C18  C19  C20  C21     0.00   0.0  0
 VK8  CONST_06  C18  C17  C16  C21     0.00   0.0  0
 VK8  CONST_07  C27  C29  C30  C24     0.00   0.0  0
 VK8  CONST_08  C27  C26  C25  C24     0.00   0.0  0
 VK8  CONST_09  C30  C29  C27  C26     0.00   0.0  0
 VK8  CONST_10  C30  C24  C25  C26     0.00   0.0  0
 VK8  CONST_11  C08  C10  C11  C05     0.00   0.0  0
 VK8  CONST_12  C08  C07  C06  C05     0.00   0.0  0
 VK8  CONST_13  C11  C10  C08  C07     0.00   0.0  0
 VK8  CONST_14  C11  C05  C06  C07     0.00   0.0  0
 VK8  CONST_15  C19  C20  C21  C16     0.00   0.0  0
 VK8  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 VK8  CONST_17  C29  C30  C24  C25     0.00   0.0  0
 VK8  CONST_18  C29  C27  C26  C25     0.00   0.0  0
 VK8  CONST_19  C23  C24  C25  C26   180.00   0.0  0
 VK8  CONST_20  C29  C30  C24  C23   180.00   0.0  0
 VK8  CONST_21  C31  N32  C13  N12   180.00   0.0  0
 VK8  CONST_22  C02  N32  C13  N12     0.00   0.0  0
 VK8  CONST_23  N32  C02  N03  N12     0.00   0.0  0
 VK8  CONST_24  C02  N03  N12  C13     0.00   0.0  0
 VK8  CONST_25  N03  C02  N32  C13     0.00   0.0  0
 VK8  CONST_26  C14  C13  N32  C02   180.00   0.0  0
 VK8  CONST_27  N03  N12  C13  C14   180.00   0.0  0
 VK8  CONST_28  C31  N32  C13  C14     0.00   0.0  0
 VK8  CONST_29  N03  C02  N32  C31   180.00   0.0  0
 VK8  CONST_30  N32  C13  N12  N03     0.00   0.0  0
 VK8  CONST_31  C04  C05  C11  C10   180.00   0.0  0
 VK8  CONST_32  C20  C21  C16  C15   180.00   0.0  0
 VK8  CONST_33  C18  C17  C16  C15   180.00   0.0  0
 VK8  CONST_34  C07  C06  C05  C04   180.00   0.0  0
 VK8  CONST_35  O09  C08  C07  C06   180.00   0.0  0
 VK8  CONST_36  O09  C08  C10  C11   180.00   0.0  0
 VK8  CONST_37  O28  C27  C26  C25   180.00   0.0  0
 VK8  CONST_38  O28  C27  C29  C30   180.00   0.0  0
 VK8  CONST_39  O01  C02  N03  N12   180.00   0.0  0
 VK8  CONST_40  C04  N03  N12  C13   180.00   0.0  0
 VK8  CONST_41  O01  C02  N32  C13   180.00   0.0  0
 VK8  CONST_42  N32  C02  N03  C04   180.00   0.0  0
 VK8  CONST_43  O01  C02  N32  C31     0.00   0.0  0
 VK8  CONST_44  H12  C07  C08  C10   180.00   0.0  0
 VK8  CONST_45  H7   C21  C16  C17   180.00   0.0  0
 VK8  CONST_46  H15  C19  C18  C17   180.00   0.0  0
 VK8  CONST_47  H14  C18  C19  C20   180.00   0.0  0
 VK8  CONST_48  H15  C19  C20  C21   180.00   0.0  0
 VK8  CONST_49  H5   C17  C16  C21   180.00   0.0  0
 VK8  CONST_50  H17  C29  C30  C24   180.00   0.0  0
 VK8  CONST_51  H8   C26  C25  C24   180.00   0.0  0
 VK8  CONST_52  H17  C29  C27  C26   180.00   0.0  0
 VK8  CONST_53  H1   C10  C11  C05   180.00   0.0  0
 VK8  CONST_54  H12  C07  C06  C05   180.00   0.0  0
 VK8  CONST_55  H13  C11  C05  C06   180.00   0.0  0
 VK8  CONST_56  H1   C10  C08  C07   180.00   0.0  0
 VK8  CONST_57  H13  C11  C10  C08   180.00   0.0  0
 VK8  CONST_58  H11  C06  C07  C08   180.00   0.0  0
 VK8  CONST_59  H11  C06  C05  C11   180.00   0.0  0
 VK8  CONST_60  H6   C20  C21  C16   180.00   0.0  0
 VK8  CONST_61  H14  C18  C17  C16   180.00   0.0  0
 VK8  CONST_62  H6   C20  C19  C18   180.00   0.0  0
 VK8  CONST_63  H7   C21  C20  C19   180.00   0.0  0
 VK8  CONST_64  H5   C17  C18  C19   180.00   0.0  0
 VK8  CONST_65  H18  C30  C24  C23     0.00   0.0  0
 VK8  CONST_66  H16  C25  C24  C23     0.00   0.0  0
 VK8  CONST_67  H18  C30  C24  C25   180.00   0.0  0
 VK8  CONST_68  H18  C30  C29  C27   180.00   0.0  0
 VK8  CONST_69  H16  C25  C26  C27   180.00   0.0  0
 VK8  CONST_70  H8   C26  C27  C29   180.00   0.0  0
 VK8  CONST_71  H16  C25  C24  C30   180.00   0.0  0
 VK8  CONST_72  O01  C02  N03  C04     0.00   0.0  0
 VK8  Var_01    N22  C14  C13  N12   179.18  30.0  1
 VK8  Var_02    C23  N22  C14  C13     0.26  30.0  1
 VK8  Var_03    C23  C31  N32  C13     1.13  30.0  1
 VK8  Var_04    C14  N22  C23  C24  -179.52  30.0  1
 VK8  Var_05    N32  C31  C23  C24   178.92  30.0  1
 VK8  Var_06    C23  C31  N32  C02  -179.05  30.0  1
 VK8  Var_07    C31  C23  N22  C14     1.33  30.0  1
 VK8  Var_08    N22  C23  C24  C25   157.21  30.0  2
 VK8  Var_09    C31  C23  C24  C25   -23.65  30.0  2
 VK8  Var_10    N22  C23  C24  C30   -22.65  30.0  2
 VK8  Var_11    C31  C23  C24  C30   156.48  30.0  2
 VK8  Var_12    N32  C13  C14  N22    -1.08  30.0  1
 VK8  Var_13    N32  C31  C23  N22    -1.99  30.0  1
 VK8  Var_14    C15  C14  C13  N12    -1.02  30.0  1
 VK8  Var_15    C05  C04  N03  N12    69.10  30.0  3
 VK8  Var_16    C16  C15  C14  C13   176.54  30.0  2
 VK8  Var_17    C23  N22  C14  C15  -179.53  30.0  1
 VK8  Var_18    N32  C13  C14  C15   178.72  30.0  1
 VK8  Var_19    C14  C15  C16  C17   -93.00  30.0  2
 VK8  Var_20    C14  C15  C16  C21    86.10  30.0  2
 VK8  Var_21    C05  C04  N03  C02  -108.51  30.0  3
 VK8  Var_22    N03  C04  C05  C06  -106.45  30.0  2
 VK8  Var_23    N03  C04  C05  C11    72.68  30.0  2
 VK8  Var_24    N22  C14  C15  C16    -3.67  30.0  3
 VK8  Var_25    H19  C31  N32  C13  -178.16  30.0  1
 VK8  Var_26    H19  C31  C23  C24    -1.87  30.0  1
 VK8  Var_27    H19  C31  N32  C02     1.66  30.0  1
 VK8  Var_28    H19  C31  C23  N22   177.22  30.0  1
 VK8  Var_29    H9   C04  N03  N12   -53.41  30.0  3
 VK8  Var_30    H10  C04  N03  N12  -168.63  30.0  3
 VK8  Var_31    H3   C15  C14  C13    53.19  30.0  2
 VK8  Var_32    H4   C15  C14  C13   -60.38  30.0  2
 VK8  Var_33    H3   C15  C16  C17    28.87  30.0  2
 VK8  Var_34    H4   C15  C16  C17   145.51  30.0  2
 VK8  Var_35    H3   C15  C16  C21  -152.03  30.0  2
 VK8  Var_36    H4   C15  C16  C21   -35.39  30.0  2
 VK8  Var_37    H9   C04  N03  C02   128.98  30.0  3
 VK8  Var_38    H10  C04  N03  C02    13.76  30.0  3
 VK8  Var_39    H9   C04  C05  C06    14.39  30.0  2
 VK8  Var_40    H10  C04  C05  C06   133.89  30.0  2
 VK8  Var_41    H9   C04  C05  C11  -166.48  30.0  2
 VK8  Var_42    H10  C04  C05  C11   -46.98  30.0  2
 VK8  Var_43    H3   C15  C14  N22  -127.01  30.0  2
 VK8  Var_44    H4   C15  C14  N22   119.42  30.0  2

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
 VK8  plan-1  C17  0.020
 VK8  plan-1  C20  0.020
 VK8  plan-1  C21  0.020
 VK8  plan-1  C16  0.020
 VK8  plan-1  C18  0.020
 VK8  plan-1  C19  0.020
 VK8  plan-1  H6   0.020
 VK8  plan-1  H7   0.020
 VK8  plan-1  H14  0.020
 VK8  plan-1  H15  0.020
 VK8  plan-1  C15  0.020
 VK8  plan-1  H5   0.020
 VK8  plan-2  C10  0.020
 VK8  plan-2  C04  0.020
 VK8  plan-2  C05  0.020
 VK8  plan-2  C06  0.020
 VK8  plan-2  C07  0.020
 VK8  plan-2  C08  0.020
 VK8  plan-2  C11  0.020
 VK8  plan-2  O09  0.020
 VK8  plan-2  H1   0.020
 VK8  plan-2  H11  0.020
 VK8  plan-2  H12  0.020
 VK8  plan-2  H13  0.020
 VK8  plan-3  C24  0.020
 VK8  plan-3  C26  0.020
 VK8  plan-3  C23  0.020
 VK8  plan-3  C25  0.020
 VK8  plan-3  C27  0.020
 VK8  plan-3  C29  0.020
 VK8  plan-3  C30  0.020
 VK8  plan-3  O28  0.020
 VK8  plan-3  H8   0.020
 VK8  plan-3  H16  0.020
 VK8  plan-3  H17  0.020
 VK8  plan-3  H18  0.020
 VK8  plan-4  N12  0.020
 VK8  plan-4  C13  0.020
 VK8  plan-4  C02  0.020
 VK8  plan-4  C04  0.020
 VK8  plan-4  C14  0.020
 VK8  plan-4  C31  0.020
 VK8  plan-4  N03  0.020
 VK8  plan-4  N32  0.020
 VK8  plan-4  O01  0.020

