# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 07:25:52 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: (3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n(CC#N)c2ncccc2c1[C@H]3CCCN(C3)c4nccc(n4)c5sc6ccccc6c5
#
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
 QK5  QK5  (3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile  ligand  58  34  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QK5
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
 QK5  N1    N  N     0  -0.435  -6.9976   0.2611   1.1739
 QK5  N3    N  NT    0  -0.492  -0.0373  -0.1143   1.0132
 QK5  C4    C  CR56  0   0.035  -4.5732   0.5787   1.1448
 QK5  C5    C  CR16  0  -0.268  -4.5507   0.6474   2.5362
 QK5  C6    C  CR5   0   0.317  -4.3216   0.4908  -1.0881
 QK5  C7    C  CR5   0  -0.004  -3.6158   0.6470   0.0747
 QK5  C8    C  CH1   0  -0.394  -2.1400   0.8528   0.2002
 QK5  C10   C  CH2   0  -0.325   0.3089   1.0785   1.7662
 QK5  C13   C  CH3   0  -0.752  -3.8575   0.4607  -2.4984
 QK5  C15   C  CR6   0   0.315   2.9627  -0.8423  -0.6545
 QK5  C17   C  CR16  0  -0.011   1.2330  -2.1921  -1.4961
 QK5  C20   C  CR56  0   0.240   6.2179   0.8188   0.1215
 QK5  C21   C  CR56  0  -0.215   6.7662   0.0522  -0.9227
 QK5  C22   C  CR16  0  -0.319   7.0485   1.6966   0.8305
 QK5  C24   C  CR16  0  -0.265   8.9085   1.0175  -0.5560
 QK5  C19   C  CR15  0  -0.242   4.8243   0.5626   0.2958
 QK5  C23   C  CR16  0  -0.254   8.3807   1.7897   0.4886
 QK5  C25   C  CR16  0  -0.279   8.1115   0.1438  -1.2703
 QK5  S1    S  S2    0   0.223   5.5689  -0.9580  -1.6578
 QK5  C18   C  CR5   0  -0.239   4.3404  -0.3595  -0.5755
 QK5  N4    N  N     0  -0.503   2.0995  -0.2694   0.1726
 QK5  C16   C  CR16  0  -0.414   2.5724  -1.8424  -1.5409
 QK5  N5    N  N     0  -0.468   0.3596  -1.6332  -0.6808
 QK5  C14   C  CR6   0   0.631   0.8303  -0.6804   0.1398
 QK5  C9    C  CH2   0  -0.291  -1.4666  -0.3300   0.9109
 QK5  C11   C  CH2   0  -0.442  -0.2807   2.3155   1.0990
 QK5  C12   C  CH2   0  -0.422  -1.7869   2.1665   0.9094
 QK5  C1    C  CR16  0  -0.341  -5.7549   0.5225   3.2118
 QK5  C2    C  CR16  0  -0.090  -6.9400   0.3338   2.4983
 QK5  C3    C  CR56  0   0.481  -5.8400   0.3861   0.5560
 QK5  N2    N  NR5   0  -0.577  -5.6687   0.3503  -0.7985
 QK5  C27   C  CSP   0   0.133  -6.9071  -1.3292  -1.9848
 QK5  N6    N  NS    0  -0.255  -7.0392  -2.4548  -2.1758
 QK5  H5    H  HCR6  0   0.253  -3.6315   0.7931   3.0890
 QK5  H8    H  HCH1  0   0.247  -1.7109   0.8968  -0.8062
 QK5  H10   H  HCH2  0   0.238  -0.1001   0.9682   2.7755
 QK5  H10A  H  HCH2  0   0.275   1.3882   1.1547   1.8571
 QK5  H13   H  HCH3  0   0.266  -4.2971   1.2694  -3.0858
 QK5  H13A  H  HCH3  0   0.272  -2.7772   0.5670  -2.5529
 QK5  H13B  H  HCH3  0   0.260  -4.1179  -0.4796  -2.9891
 QK5  H17   H  HCR6  0   0.272   0.8504  -2.9641  -2.1557
 QK5  H24   H  HCR6  0   0.265   9.9569   1.1064  -0.8084
 QK5  H19   H  HCR5  0   0.275   4.2091   1.0455   1.0417
 QK5  H23   H  HCR6  0   0.262   9.0291   2.4665   1.0286
 QK5  H25   H  HCR6  0   0.272   8.5230  -0.4495  -2.0762
 QK5  H16   H  HCR6  0   0.270   3.2507  -2.3296  -2.2264
 QK5  H9    H  HCH2  0   0.273  -1.6653  -1.2575   0.3816
 QK5  H9A   H  HCH2  0   0.238  -1.8646  -0.4410   1.9253
 QK5  H11   H  HCH2  0   0.240  -0.0629   3.1952   1.7088
 QK5  H11A  H  HCH2  0   0.226   0.2070   2.4698   0.1313
 QK5  H12   H  HCH2  0   0.243  -2.1874   3.0086   0.3409
 QK5  H12A  H  HCH2  0   0.220  -2.2721   2.1990   1.8893
 QK5  H1    H  HCR6  0   0.265  -5.7873   0.5676   4.2914
 QK5  H2    H  HCR6  0   0.258  -7.8805   0.2355   3.0278
 QK5  C26   C  CH2   0  -0.418  -6.7244   0.1041  -1.7359
 QK5  H22   H  HCR6  0   0.261   6.6410   2.2924   1.6375
 QK5  H26   H  HCH2  0   0.345  -7.6604   0.5099  -1.3513
 QK5  H26A  H  HCH2  0   0.346  -6.5240   0.6017  -2.6849

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
 QK5  C3   N1    aromatic  1.318  0.020  1.318
 QK5  N1   C2    aromatic  1.328  0.020  1.328
 QK5  C14  N3    single    1.355  0.020  1.355
 QK5  N3   C9    single    1.449  0.020  1.449
 QK5  N3   C10   single    1.452  0.020  1.452
 QK5  C7   C4    aromatic  1.437  0.020  1.437
 QK5  C3   C4    aromatic  1.410  0.020  1.410
 QK5  C4   C5    aromatic  1.393  0.020  1.393
 QK5  C5   C1    aromatic  1.386  0.020  1.386
 QK5  C5   H5    single    0.930  0.020  1.080
 QK5  C13  C6    single    1.485  0.020  1.485
 QK5  C6   N2    aromatic  1.385  0.020  1.385
 QK5  C6   C7    aromatic  1.369  0.020  1.369
 QK5  C8   C7    single    1.495  0.020  1.495
 QK5  C9   C8    single    1.535  0.020  1.535
 QK5  C8   C12   single    1.534  0.020  1.534
 QK5  C8   H8    single    0.970  0.020  1.090
 QK5  C10  C11   single    1.524  0.020  1.524
 QK5  C10  H10   single    0.970  0.020  1.090
 QK5  C10  H10A  single    0.970  0.020  1.090
 QK5  C13  H13   single    0.970  0.020  1.090
 QK5  C13  H13A  single    0.970  0.020  1.090
 QK5  C13  H13B  single    0.970  0.020  1.090
 QK5  C16  C15   aromatic  1.392  0.020  1.392
 QK5  C15  C18   single    1.462  0.020  1.462
 QK5  C15  N4    aromatic  1.326  0.020  1.326
 QK5  C17  C16   aromatic  1.385  0.020  1.385
 QK5  C17  N5    aromatic  1.319  0.020  1.319
 QK5  C17  H17   single    0.930  0.020  1.080
 QK5  C22  C20   aromatic  1.401  0.020  1.401
 QK5  C19  C20   aromatic  1.428  0.020  1.428
 QK5  C20  C21   aromatic  1.407  0.020  1.407
 QK5  C21  S1    aromatic  1.730  0.020  1.730
 QK5  C21  C25   aromatic  1.393  0.020  1.393
 QK5  C22  C23   aromatic  1.379  0.020  1.379
 QK5  C22  H22   single    0.930  0.020  1.080
 QK5  C23  C24   aromatic  1.402  0.020  1.402
 QK5  C24  C25   aromatic  1.382  0.020  1.382
 QK5  C24  H24   single    0.930  0.020  1.080
 QK5  C26  C27   single    1.466  0.020  1.466
 QK5  C26  N2    single    1.433  0.020  1.433
 QK5  C26  H26   single    0.970  0.020  1.090
 QK5  C26  H26A  single    0.970  0.020  1.090
 QK5  C19  C18   aromatic  1.358  0.020  1.358
 QK5  C19  H19   single    0.930  0.020  1.080
 QK5  C23  H23   single    0.930  0.020  1.080
 QK5  C25  H25   single    0.930  0.020  1.080
 QK5  C18  S1    aromatic  1.743  0.020  1.743
 QK5  C14  N4    aromatic  1.335  0.020  1.335
 QK5  C16  H16   single    0.930  0.020  1.080
 QK5  N5   C14   aromatic  1.343  0.020  1.343
 QK5  C9   H9    single    0.970  0.020  1.090
 QK5  C9   H9A   single    0.970  0.020  1.090
 QK5  C11  C12   single    1.525  0.020  1.525
 QK5  C11  H11   single    0.970  0.020  1.090
 QK5  C11  H11A  single    0.970  0.020  1.090
 QK5  C12  H12   single    0.970  0.020  1.090
 QK5  C12  H12A  single    0.970  0.020  1.090
 QK5  C2   C1    aromatic  1.396  0.020  1.396
 QK5  C1   H1    single    0.930  0.020  1.080
 QK5  C2   H2    single    0.930  0.020  1.080
 QK5  N2   C3    aromatic  1.366  0.020  1.366
 QK5  C27  N6    triple    1.149  0.020  1.149

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
 QK5  C3    N1   C2    115.11  3.000
 QK5  C9    N3   C14   121.59  3.000
 QK5  C9    N3   C10   113.20  3.000
 QK5  C14   N3   C10   121.64  3.000
 QK5  C3    C4   C7    107.10  3.000
 QK5  C3    C4   C5    115.99  3.000
 QK5  C7    C4   C5    136.91  3.000
 QK5  H5    C5   C1    120.05  3.000
 QK5  H5    C5   C4    122.03  3.000
 QK5  C1    C5   C4    117.92  3.000
 QK5  N2    C6   C13   120.04  3.000
 QK5  N2    C6   C7    109.59  3.000
 QK5  C13   C6   C7    130.37  3.000
 QK5  C8    C7   C6    126.57  3.000
 QK5  C8    C7   C4    126.97  3.000
 QK5  C6    C7   C4    106.47  3.000
 QK5  H8    C8   C12   107.47  3.000
 QK5  H8    C8   C9    106.53  3.000
 QK5  C12   C8   C9    110.17  3.000
 QK5  H8    C8   C7    108.37  3.000
 QK5  C12   C8   C7    112.57  3.000
 QK5  C9    C8   C7    111.45  3.000
 QK5  H10A  C10  H10   107.53  3.000
 QK5  H10A  C10  C11   111.37  3.000
 QK5  H10   C10  C11   109.93  3.000
 QK5  H10A  C10  N3    109.75  3.000
 QK5  H10   C10  N3    107.83  3.000
 QK5  C11   C10  N3    110.33  3.000
 QK5  H13B  C13  H13A  107.38  3.000
 QK5  H13B  C13  H13   107.45  3.000
 QK5  H13A  C13  H13   107.51  3.000
 QK5  H13B  C13  C6    111.69  3.000
 QK5  H13A  C13  C6    110.87  3.000
 QK5  H13   C13  C6    111.72  3.000
 QK5  C16   C15  N4    121.68  3.000
 QK5  N4    C15  C18   115.92  3.000
 QK5  C16   C15  C18   122.40  3.000
 QK5  H17   C17  N5    116.34  3.000
 QK5  H17   C17  C16   120.06  3.000
 QK5  N5    C17  C16   123.59  3.000
 QK5  C19   C20  C22   129.00  3.000
 QK5  C19   C20  C21   111.92  3.000
 QK5  C22   C20  C21   119.08  3.000
 QK5  S1    C21  C25   126.93  3.000
 QK5  C25   C21  C20   121.74  3.000
 QK5  S1    C21  C20   111.33  3.000
 QK5  H22   C22  C23   120.76  3.000
 QK5  H22   C22  C20   119.92  3.000
 QK5  C23   C22  C20   119.32  3.000
 QK5  H24   C24  C25   119.36  3.000
 QK5  H24   C24  C23   119.56  3.000
 QK5  C25   C24  C23   121.08  3.000
 QK5  H19   C19  C18   122.92  3.000
 QK5  H19   C19  C20   124.04  3.000
 QK5  C18   C19  C20   113.04  3.000
 QK5  H23   C23  C24   119.40  3.000
 QK5  H23   C23  C22   119.84  3.000
 QK5  C24   C23  C22   120.76  3.000
 QK5  H25   C25  C24   120.83  3.000
 QK5  H25   C25  C21   121.14  3.000
 QK5  C24   C25  C21   118.03  3.000
 QK5  C18   S1   C21    91.34  3.000
 QK5  S1    C18  C19   112.36  3.000
 QK5  S1    C18  C15   121.14  3.000
 QK5  C19   C18  C15   126.50  3.000
 QK5  C14   N4   C15   118.09  3.000
 QK5  H16   C16  C17   120.92  3.000
 QK5  H16   C16  C15   123.50  3.000
 QK5  C17   C16  C15   115.59  3.000
 QK5  C14   N5   C17   116.51  3.000
 QK5  N5    C14  N4    124.54  3.000
 QK5  N5    C14  N3    117.77  3.000
 QK5  N4    C14  N3    117.68  3.000
 QK5  H9A   C9   H9    107.35  3.000
 QK5  H9A   C9   C8    110.32  3.000
 QK5  H9    C9   C8    110.61  3.000
 QK5  H9A   C9   N3    107.94  3.000
 QK5  H9    C9   N3    110.00  3.000
 QK5  C8    C9   N3    110.53  3.000
 QK5  H11A  C11  H11   106.93  3.000
 QK5  H11A  C11  C12   110.12  3.000
 QK5  H11   C11  C12   110.18  3.000
 QK5  H11A  C11  C10   109.21  3.000
 QK5  H11   C11  C10   109.39  3.000
 QK5  C12   C11  C10   110.92  3.000
 QK5  H12A  C12  H12   106.30  3.000
 QK5  H12A  C12  C11   108.89  3.000
 QK5  H12   C12  C11   110.58  3.000
 QK5  H12A  C12  C8    109.72  3.000
 QK5  H12   C12  C8    109.59  3.000
 QK5  C11   C12  C8    111.62  3.000
 QK5  H1    C1   C2    119.38  3.000
 QK5  H1    C1   C5    120.59  3.000
 QK5  C2    C1   C5    120.03  3.000
 QK5  H2    C2   C1    119.95  3.000
 QK5  H2    C2   N1    116.40  3.000
 QK5  C1    C2   N1    123.64  3.000
 QK5  N2    C3   C4    107.76  3.000
 QK5  N2    C3   N1    124.93  3.000
 QK5  C4    C3   N1    127.31  3.000
 QK5  C3    N2   C26   124.11  3.000
 QK5  C3    N2   C6    109.07  3.000
 QK5  C26   N2   C6    126.66  3.000
 QK5  N6    C27  C26   180.00  3.000
 QK5  H26A  C26  H26   107.16  3.000
 QK5  H26A  C26  C27   108.75  3.000
 QK5  H26   C26  C27   108.47  3.000
 QK5  H26A  C26  N2    110.83  3.000
 QK5  H26   C26  N2    109.74  3.000
 QK5  C27   C26  N2    111.77  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
 QK5  CONST_01  C7   C4   C3   N1    180.00   0.0  0
 QK5  CONST_02  C5   C4   C3   N1      0.00   0.0  0
 QK5  CONST_03  C6   N2   C3   N1    180.00   0.0  0
 QK5  CONST_04  C5   C1   C2   N1      0.00   0.0  0
 QK5  CONST_05  N2   C6   C7   C4      0.00   0.0  0
 QK5  CONST_06  C2   N1   C3   C4      0.00   0.0  0
 QK5  CONST_07  C6   N2   C3   C4      0.00   0.0  0
 QK5  CONST_08  C2   C1   C5   C4      0.00   0.0  0
 QK5  CONST_09  C6   C7   C4   C5    180.00   0.0  0
 QK5  CONST_10  N2   C3   C4   C5    180.00   0.0  0
 QK5  CONST_11  C3   C4   C7   C6      0.00   0.0  0
 QK5  CONST_12  N2   C3   C4   C7      0.00   0.0  0
 QK5  CONST_13  C1   C5   C4   C7    180.00   0.0  0
 QK5  CONST_14  C3   N2   C6   C7      0.00   0.0  0
 QK5  CONST_15  N5   C17  C16  C15     0.00   0.0  0
 QK5  CONST_16  C20  C19  C18  C15   180.00   0.0  0
 QK5  CONST_17  C21  S1   C18  C15   180.00   0.0  0
 QK5  CONST_18  N5   C14  N4   C15     0.00   0.0  0
 QK5  CONST_19  C18  C15  C16  C17   180.00   0.0  0
 QK5  CONST_20  N4   C15  C16  C17     0.00   0.0  0
 QK5  CONST_21  N4   C14  N5   C17     0.00   0.0  0
 QK5  CONST_22  C24  C23  C22  C20     0.00   0.0  0
 QK5  CONST_23  S1   C18  C19  C20     0.00   0.0  0
 QK5  CONST_24  C18  S1   C21  C20     0.00   0.0  0
 QK5  CONST_25  C24  C25  C21  C20     0.00   0.0  0
 QK5  CONST_26  C23  C22  C20  C21     0.00   0.0  0
 QK5  CONST_27  C18  C19  C20  C21     0.00   0.0  0
 QK5  CONST_28  C19  C18  S1   C21     0.00   0.0  0
 QK5  CONST_29  C23  C24  C25  C21     0.00   0.0  0
 QK5  CONST_30  C18  C19  C20  C22   180.00   0.0  0
 QK5  CONST_31  S1   C21  C20  C22   180.00   0.0  0
 QK5  CONST_32  C25  C21  C20  C22     0.00   0.0  0
 QK5  CONST_33  C25  C24  C23  C22     0.00   0.0  0
 QK5  CONST_34  S1   C21  C25  C24   180.00   0.0  0
 QK5  CONST_35  C23  C22  C20  C19   180.00   0.0  0
 QK5  CONST_36  S1   C21  C20  C19     0.00   0.0  0
 QK5  CONST_37  C25  C21  C20  C19   180.00   0.0  0
 QK5  CONST_38  C16  C15  C18  C19   180.00   0.0  0
 QK5  CONST_39  N4   C15  C18  C19     0.00   0.0  0
 QK5  CONST_40  C18  S1   C21  C25   180.00   0.0  0
 QK5  CONST_41  C16  C15  C18  S1      0.00   0.0  0
 QK5  CONST_42  N4   C15  C18  S1    180.00   0.0  0
 QK5  CONST_43  C14  N4   C15  C18   180.00   0.0  0
 QK5  CONST_44  C14  N4   C15  C16     0.00   0.0  0
 QK5  CONST_45  C14  N5   C17  C16     0.00   0.0  0
 QK5  CONST_46  C3   C4   C5   C1      0.00   0.0  0
 QK5  CONST_47  C3   N1   C2   C1      0.00   0.0  0
 QK5  CONST_48  N2   C3   N1   C2    180.00   0.0  0
 QK5  CONST_49  C15  N4   C14  N3    180.00   0.0  0
 QK5  CONST_50  C17  N5   C14  N3    180.00   0.0  0
 QK5  CONST_51  C8   C7   C4   C5      0.00   0.0  0
 QK5  CONST_52  C3   C4   C7   C8    180.00   0.0  0
 QK5  CONST_53  N2   C6   C7   C8    180.00   0.0  0
 QK5  CONST_54  C26  N2   C3   N1      0.00   0.0  0
 QK5  CONST_55  C13  C6   C7   C4    180.00   0.0  0
 QK5  CONST_56  C26  N2   C3   C4    180.00   0.0  0
 QK5  CONST_57  C26  N2   C6   C7    180.00   0.0  0
 QK5  CONST_58  C13  C6   C7   C8      0.00   0.0  0
 QK5  CONST_59  C3   N2   C6   C13   180.00   0.0  0
 QK5  CONST_60  H1   C1   C2   N1    180.00   0.0  0
 QK5  CONST_61  H2   C2   C1   C5    180.00   0.0  0
 QK5  CONST_62  H5   C5   C4   C7      0.00   0.0  0
 QK5  CONST_63  H17  C17  C16  C15   180.00   0.0  0
 QK5  CONST_64  H19  C19  C18  C15     0.00   0.0  0
 QK5  CONST_65  H23  C23  C22  C20   180.00   0.0  0
 QK5  CONST_66  H25  C25  C21  C20   180.00   0.0  0
 QK5  CONST_67  H22  C22  C20  C21   180.00   0.0  0
 QK5  CONST_68  H24  C24  C25  C21   180.00   0.0  0
 QK5  CONST_69  H16  C16  C15  C18     0.00   0.0  0
 QK5  Var_01    C12  C11  C10  N3     54.87  30.0  1
 QK5  Var_02    C14  N3   C9   C8    -98.70  30.0  1
 QK5  Var_03    C10  C11  C12  C8    -51.96  30.0  1
 QK5  Var_04    N4   C14  N3   C10    12.51  30.0  1
 QK5  Var_05    C11  C10  N3   C14    98.82  30.0  1
 QK5  Var_06    C27  C26  N2   C6     87.19  30.0  2
 QK5  Var_07    H13  C13  C6   C7   -118.73  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
 QK5  chir_01  C8  C7  C9  C12  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
 QK5  plan-1  N3   0.020
 QK5  plan-1  C15  0.020
 QK5  plan-1  C17  0.020
 QK5  plan-1  C18  0.020
 QK5  plan-1  N4   0.020
 QK5  plan-1  C16  0.020
 QK5  plan-1  N5   0.020
 QK5  plan-1  C14  0.020
 QK5  plan-1  H17  0.020
 QK5  plan-1  H16  0.020
 QK5  plan-2  N1   0.020
 QK5  plan-2  C4   0.020
 QK5  plan-2  C5   0.020
 QK5  plan-2  C6   0.020
 QK5  plan-2  C7   0.020
 QK5  plan-2  C8   0.020
 QK5  plan-2  C13  0.020
 QK5  plan-2  C1   0.020
 QK5  plan-2  C2   0.020
 QK5  plan-2  C3   0.020
 QK5  plan-2  N2   0.020
 QK5  plan-2  H5   0.020
 QK5  plan-2  H1   0.020
 QK5  plan-2  H2   0.020
 QK5  plan-2  C26  0.020
 QK5  plan-3  C15  0.020
 QK5  plan-3  C20  0.020
 QK5  plan-3  C21  0.020
 QK5  plan-3  C22  0.020
 QK5  plan-3  C24  0.020
 QK5  plan-3  C19  0.020
 QK5  plan-3  C23  0.020
 QK5  plan-3  C25  0.020
 QK5  plan-3  S1   0.020
 QK5  plan-3  C18  0.020
 QK5  plan-3  H24  0.020
 QK5  plan-3  H19  0.020
 QK5  plan-3  H23  0.020
 QK5  plan-3  H25  0.020
 QK5  plan-3  H22  0.020

