# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 20:03:19 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 1-[2-[4-[4-(4-chlorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]-3-oxidanyl-phenoxy]ethyl]piperidin-1-ium-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n[nH]c(c2ccc(OCC[NH+]3CCC(CC3)C(N)=O)cc2O)c1c4ccc(Cl)cc4
#
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
 GKZ  GKZ  1-[2-[4-[4-(4-chlorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]-3-oxidanyl-phenoxy]ethyl]piperidin-1-ium-4-carboxamide  ligand  60  32  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GKZ
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
 GKZ  C10  C   CR6   0   0.411  -0.5591   1.7777  -0.2149
 GKZ  C15  C   CH2   0  -0.233  -2.7579   2.3570   0.4902
 GKZ  C20  C   CH1   0  -0.409  -6.4893  -1.3733  -0.3309
 GKZ  C21  C   CH2   0  -0.474  -5.1690  -1.3531   0.4457
 GKZ  C22  C   CH2   0  -0.328  -4.7447   0.0519   0.8230
 GKZ  C26  C   CR6   0   0.043   4.3348  -0.6741   0.1460
 GKZ  C28  C   CR16  0  -0.191   3.0653  -2.5937   0.9036
 GKZ  C02  C   CR5   0   0.234   5.8591   1.4221   0.3816
 GKZ  C03  C   CR5   0  -0.228   4.6150   0.7645   0.2113
 GKZ  C04  C   CR5   0   0.404   3.6783   1.7884   0.2002
 GKZ  C07  C   CR6   0  -0.120   2.2221   1.7725   0.0558
 GKZ  C08  C   CR16  0  -0.264   1.4049   2.3763   1.0051
 GKZ  C09  C   CR16  0  -0.395   0.0252   2.3912   0.8905
 GKZ  C11  C   CR16  0  -0.434   0.2320   1.1623  -1.1787
 GKZ  C12  C   CR6   0   0.342   1.6134   1.1612  -1.0527
 GKZ  C16  C   CH2   0  -0.327  -4.1491   2.2933  -0.0884
 GKZ  C18  C   CH2   0  -0.318  -5.8911   0.9523  -1.1643
 GKZ  C19  C   CH2   0  -0.468  -6.3686  -0.4390  -1.5296
 GKZ  C23  C   C     0   0.540  -7.6776  -1.0403   0.5650
 GKZ  C27  C   CR16  0  -0.319   3.3548  -1.2402   0.9626
 GKZ  C29  C   CR6   0  -0.056   3.7703  -3.3972   0.0208
 GKZ  C30  C   CR16  0  -0.193   4.7500  -2.8655  -0.8023
 GKZ  C31  C   CR16  0  -0.322   5.0215  -1.5076  -0.7374
 GKZ  N05  N   NR15  0  -0.489   4.3785   2.9253   0.3521
 GKZ  N06  N   N     0  -0.276   5.6859   2.7281   0.4641
 GKZ  N17  N   NT1   1  -0.528  -4.6072   0.9073  -0.3943
 GKZ  N25  N   NH2   0  -0.801  -7.9132  -1.9398   1.5309
 GKZ  O13  O   OH1   0  -0.611   2.3133   0.5736  -2.0363
 GKZ  O14  O   O2    0  -0.481  -1.8891   1.7426  -0.4389
 GKZ  O24  O   O     0  -0.479  -8.3568  -0.0345   0.4173
 GKZ  CL   CL  CL    0  -0.130   3.4191  -5.0932  -0.0541
 GKZ  H1   H   HCH2  0   0.279  -2.5196   3.4160   0.6291
 GKZ  H2   H   HCH2  0   0.260  -2.6954   1.8747   1.4701
 GKZ  H3   H   HCH1  0   0.307  -6.6420  -2.3907  -0.7030
 GKZ  H4   H   HCH2  0   0.288  -5.2223  -1.9414   1.3619
 GKZ  H5   H   HCH2  0   0.276  -4.3898  -1.8163  -0.1644
 GKZ  H6   H   HCH2  0   0.299  -5.4671   0.5464   1.4740
 GKZ  H7   H   HCH2  0   0.315  -3.7852   0.0303   1.3341
 GKZ  H8   H   HCR6  0   0.280   2.3044  -3.0171   1.5452
 GKZ  H9   H   HCH3  0   0.252   7.4056   0.5438   1.5744
 GKZ  H10  H   HCH3  0   0.245   7.3350  -0.0764  -0.0655
 GKZ  H11  H   HCH3  0   0.252   7.9850   1.5313   0.2374
 GKZ  H12  H   HCR6  0   0.271   1.8608   2.8387   1.8712
 GKZ  H13  H   HCR6  0   0.285  -0.5603   2.8703   1.6621
 GKZ  H14  H   HCR6  0   0.276  -0.2299   0.6965  -2.0406
 GKZ  H15  H   HCH2  0   0.314  -4.8599   2.7299   0.6109
 GKZ  H16  H   HCH2  0   0.312  -4.1936   2.8535  -1.0214
 GKZ  H17  H   HCH2  0   0.307  -5.7028   1.5457  -2.0567
 GKZ  H18  H   HCH2  0   0.299  -6.6081   1.4797  -0.5393
 GKZ  H19  H   HCH2  0   0.269  -5.6696  -0.8823  -2.2437
 GKZ  H20  H   HCH2  0   0.284  -7.3185  -0.3373  -2.0540
 GKZ  H21  H   HCR6  0   0.260   2.8151  -0.6172   1.6639
 GKZ  H22  H   HCR6  0   0.281   5.2902  -3.4966  -1.4947
 GKZ  H23  H   HCR6  0   0.263   5.7689  -1.0923  -1.4014
 GKZ  H24  H   HNR5  0   0.420   4.0119   3.8646   0.3397
 GKZ  H25  H   HNT1  0   0.454  -3.9016   0.4780  -0.9987
 GKZ  H26  H   HNH2  0   0.411  -7.3880  -2.7944   1.6053
 GKZ  H27  H   HNH2  0   0.403  -8.6867  -1.8180   2.1639
 GKZ  H28  H   HOH1  0   0.478   3.2632   0.6708  -1.8932
 GKZ  C01  C   CH3   0  -0.740   7.2149   0.8216   0.5360

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
 GKZ  CL   C29  single    1.734  0.020  1.734
 GKZ  C28  C29  aromatic  1.386  0.020  1.386
 GKZ  C28  C27  aromatic  1.385  0.020  1.385
 GKZ  C29  C30  aromatic  1.386  0.020  1.386
 GKZ  C22  C21  single    1.515  0.020  1.515
 GKZ  C22  N17  single    1.494  0.020  1.494
 GKZ  C16  N17  single    1.491  0.020  1.491
 GKZ  C16  C15  single    1.508  0.020  1.508
 GKZ  C27  C26  aromatic  1.396  0.020  1.396
 GKZ  C21  C20  single    1.532  0.020  1.532
 GKZ  N17  C18  single    1.498  0.020  1.498
 GKZ  C15  O14  single    1.413  0.020  1.413
 GKZ  O14  C10  single    1.349  0.020  1.349
 GKZ  C30  C31  aromatic  1.386  0.020  1.386
 GKZ  C18  C19  single    1.516  0.020  1.516
 GKZ  C10  C09  aromatic  1.393  0.020  1.393
 GKZ  C10  C11  aromatic  1.391  0.020  1.391
 GKZ  C09  C08  aromatic  1.385  0.020  1.385
 GKZ  C26  C31  aromatic  1.395  0.020  1.395
 GKZ  C26  C03  single    1.467  0.020  1.467
 GKZ  C11  C12  aromatic  1.387  0.020  1.387
 GKZ  C20  C19  single    1.525  0.020  1.525
 GKZ  C20  C23  single    1.525  0.020  1.525
 GKZ  C08  C07  aromatic  1.391  0.020  1.391
 GKZ  O24  C23  double    1.223  0.020  1.223
 GKZ  C12  C07  aromatic  1.405  0.020  1.405
 GKZ  C12  O13  single    1.343  0.020  1.343
 GKZ  C07  C04  single    1.463  0.020  1.463
 GKZ  C23  N25  single    1.341  0.020  1.341
 GKZ  C03  C04  aromatic  1.388  0.020  1.388
 GKZ  C03  C02  aromatic  1.417  0.020  1.417
 GKZ  C04  N05  aromatic  1.344  0.020  1.344
 GKZ  C02  C01  single    1.491  0.020  1.491
 GKZ  C02  N06  aromatic  1.320  0.020  1.320
 GKZ  N05  N06  aromatic  1.327  0.020  1.327
 GKZ  C15  H1   single    0.970  0.020  1.090
 GKZ  C15  H2   single    0.970  0.020  1.090
 GKZ  C20  H3   single    0.970  0.020  1.090
 GKZ  C21  H4   single    0.970  0.020  1.090
 GKZ  C21  H5   single    0.970  0.020  1.090
 GKZ  C22  H6   single    0.970  0.020  1.090
 GKZ  C22  H7   single    0.970  0.020  1.090
 GKZ  C28  H8   single    0.930  0.020  1.080
 GKZ  C01  H9   single    0.970  0.020  1.090
 GKZ  C01  H10  single    0.970  0.020  1.090
 GKZ  C01  H11  single    0.970  0.020  1.090
 GKZ  C08  H12  single    0.930  0.020  1.080
 GKZ  C09  H13  single    0.930  0.020  1.080
 GKZ  C11  H14  single    0.930  0.020  1.080
 GKZ  C16  H15  single    0.970  0.020  1.090
 GKZ  C16  H16  single    0.970  0.020  1.090
 GKZ  C18  H17  single    0.970  0.020  1.090
 GKZ  C18  H18  single    0.970  0.020  1.090
 GKZ  C19  H19  single    0.970  0.020  1.090
 GKZ  C19  H20  single    0.970  0.020  1.090
 GKZ  C27  H21  single    0.930  0.020  1.080
 GKZ  C30  H22  single    0.930  0.020  1.080
 GKZ  C31  H23  single    0.930  0.020  1.080
 GKZ  N05  H24  single    0.860  0.020  1.020
 GKZ  N17  H25  single    0.890  0.020  1.040
 GKZ  N25  H26  single    0.860  0.020  1.020
 GKZ  N25  H27  single    0.860  0.020  1.020
 GKZ  O13  H28  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
 GKZ  O14  C10  C11  115.74  3.000
 GKZ  C11  C10  C09  120.42  3.000
 GKZ  O14  C10  C09  123.83  3.000
 GKZ  H2   C15  H1   107.49  3.000
 GKZ  H2   C15  O14  111.24  3.000
 GKZ  H1   C15  O14  111.75  3.000
 GKZ  H2   C15  C16  112.19  3.000
 GKZ  H1   C15  C16  106.89  3.000
 GKZ  O14  C15  C16  107.26  3.000
 GKZ  H3   C20  C23  107.11  3.000
 GKZ  H3   C20  C19  108.27  3.000
 GKZ  C23  C20  C19  112.94  3.000
 GKZ  H3   C20  C21  107.76  3.000
 GKZ  C23  C20  C21  111.77  3.000
 GKZ  C19  C20  C21  108.80  3.000
 GKZ  H5   C21  H4   105.99  3.000
 GKZ  H5   C21  C22  109.41  3.000
 GKZ  H4   C21  C22  107.74  3.000
 GKZ  H5   C21  C20  109.02  3.000
 GKZ  H4   C21  C20  112.14  3.000
 GKZ  C22  C21  C20  112.32  3.000
 GKZ  H7   C22  H6   108.23  3.000
 GKZ  H7   C22  N17  108.24  3.000
 GKZ  H6   C22  N17  106.71  3.000
 GKZ  H7   C22  C21  110.23  3.000
 GKZ  H6   C22  C21  112.55  3.000
 GKZ  N17  C22  C21  110.72  3.000
 GKZ  C31  C26  C27  118.28  3.000
 GKZ  C31  C26  C03  121.33  3.000
 GKZ  C27  C26  C03  120.38  3.000
 GKZ  H8   C28  C29  120.57  3.000
 GKZ  H8   C28  C27  120.28  3.000
 GKZ  C29  C28  C27  119.15  3.000
 GKZ  N06  C02  C03  110.56  3.000
 GKZ  N06  C02  C01  120.76  3.000
 GKZ  C03  C02  C01  128.59  3.000
 GKZ  C04  C03  C02  104.55  3.000
 GKZ  C02  C03  C26  128.89  3.000
 GKZ  C04  C03  C26  126.45  3.000
 GKZ  N05  C04  C07  122.60  3.000
 GKZ  N05  C04  C03  105.76  3.000
 GKZ  C07  C04  C03  131.64  3.000
 GKZ  C12  C07  C08  118.24  3.000
 GKZ  C12  C07  C04  120.92  3.000
 GKZ  C08  C07  C04  120.84  3.000
 GKZ  H12  C08  C09  118.78  3.000
 GKZ  H12  C08  C07  118.95  3.000
 GKZ  C09  C08  C07  122.26  3.000
 GKZ  H13  C09  C08  119.05  3.000
 GKZ  H13  C09  C10  122.33  3.000
 GKZ  C08  C09  C10  118.62  3.000
 GKZ  H14  C11  C12  119.78  3.000
 GKZ  H14  C11  C10  119.95  3.000
 GKZ  C12  C11  C10  120.27  3.000
 GKZ  O13  C12  C11  116.93  3.000
 GKZ  O13  C12  C07  122.87  3.000
 GKZ  C11  C12  C07  120.19  3.000
 GKZ  H16  C16  H15  108.50  3.000
 GKZ  H16  C16  N17  106.84  3.000
 GKZ  H15  C16  N17  107.70  3.000
 GKZ  H16  C16  C15  110.16  3.000
 GKZ  H15  C16  C15  109.81  3.000
 GKZ  N17  C16  C15  113.66  3.000
 GKZ  H18  C18  H17  108.72  3.000
 GKZ  H18  C18  N17  106.52  3.000
 GKZ  H17  C18  N17  106.84  3.000
 GKZ  H18  C18  C19  112.08  3.000
 GKZ  H17  C18  C19  110.94  3.000
 GKZ  N17  C18  C19  111.49  3.000
 GKZ  H20  C19  H19  106.31  3.000
 GKZ  H20  C19  C18  107.75  3.000
 GKZ  H19  C19  C18  109.16  3.000
 GKZ  H20  C19  C20  111.50  3.000
 GKZ  H19  C19  C20  108.41  3.000
 GKZ  C18  C19  C20  113.45  3.000
 GKZ  O24  C23  N25  122.78  3.000
 GKZ  N25  C23  C20  114.43  3.000
 GKZ  O24  C23  C20  122.79  3.000
 GKZ  H21  C27  C28  119.07  3.000
 GKZ  H21  C27  C26  119.73  3.000
 GKZ  C28  C27  C26  121.20  3.000
 GKZ  CL   C29  C30  119.53  3.000
 GKZ  C30  C29  C28  121.03  3.000
 GKZ  CL   C29  C28  119.44  3.000
 GKZ  H22  C30  C31  120.25  3.000
 GKZ  H22  C30  C29  120.64  3.000
 GKZ  C31  C30  C29  119.11  3.000
 GKZ  H23  C31  C30  118.84  3.000
 GKZ  H23  C31  C26  119.93  3.000
 GKZ  C30  C31  C26  121.22  3.000
 GKZ  H24  N05  N06  119.85  3.000
 GKZ  H24  N05  C04  126.67  3.000
 GKZ  N06  N05  C04  113.40  3.000
 GKZ  N05  N06  C02  105.73  3.000
 GKZ  H25  N17  C18  107.46  3.000
 GKZ  H25  N17  C16  107.41  3.000
 GKZ  C18  N17  C16  109.92  3.000
 GKZ  H25  N17  C22  107.73  3.000
 GKZ  C18  N17  C22  110.92  3.000
 GKZ  C16  N17  C22  113.15  3.000
 GKZ  H27  N25  H26  117.22  3.000
 GKZ  H27  N25  C23  120.45  3.000
 GKZ  H26  N25  C23  122.11  3.000
 GKZ  H28  O13  C12  111.12  3.000
 GKZ  C15  O14  C10  119.07  3.000
 GKZ  H11  C01  H10  107.96  3.000
 GKZ  H11  C01  H9   107.64  3.000
 GKZ  H10  C01  H9   107.26  3.000
 GKZ  H11  C01  C02  110.62  3.000
 GKZ  H10  C01  C02  112.07  3.000
 GKZ  H9   C01  C02  111.09  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
 GKZ  CONST_01  C07  C08  C09  C10    0.00   0.0  0
 GKZ  CONST_02  C07  C12  C11  C10    0.00   0.0  0
 GKZ  CONST_03  C29  C28  C27  C26    0.00   0.0  0
 GKZ  CONST_04  C29  C30  C31  C26    0.00   0.0  0
 GKZ  CONST_05  C07  C04  C03  C26    0.00   0.0  0
 GKZ  CONST_06  N05  C04  C03  C26  180.00   0.0  0
 GKZ  CONST_07  N06  C02  C03  C26  180.00   0.0  0
 GKZ  CONST_08  C31  C30  C29  C28    0.00   0.0  0
 GKZ  CONST_09  C31  C26  C27  C28    0.00   0.0  0
 GKZ  CONST_10  C03  C26  C27  C28  180.00   0.0  0
 GKZ  CONST_13  C07  C04  C03  C02  180.00   0.0  0
 GKZ  CONST_14  N05  C04  C03  C02    0.00   0.0  0
 GKZ  CONST_15  C04  N05  N06  C02    0.00   0.0  0
 GKZ  CONST_16  C30  C31  C26  C03  180.00   0.0  0
 GKZ  CONST_19  N06  N05  C04  C03    0.00   0.0  0
 GKZ  CONST_20  N05  N06  C02  C03    0.00   0.0  0
 GKZ  CONST_21  C09  C08  C07  C04  180.00   0.0  0
 GKZ  CONST_22  C11  C12  C07  C04  180.00   0.0  0
 GKZ  CONST_25  N06  C02  C03  C04    0.00   0.0  0
 GKZ  CONST_26  N06  N05  C04  C07  180.00   0.0  0
 GKZ  CONST_27  C11  C10  C09  C08    0.00   0.0  0
 GKZ  CONST_28  C11  C12  C07  C08    0.00   0.0  0
 GKZ  CONST_30  C12  C11  C10  C09    0.00   0.0  0
 GKZ  CONST_31  C12  C07  C08  C09    0.00   0.0  0
 GKZ  CONST_33  C30  C29  C28  C27    0.00   0.0  0
 GKZ  CONST_34  C30  C31  C26  C27    0.00   0.0  0
 GKZ  CONST_35  O13  C12  C11  C10  180.00   0.0  0
 GKZ  CONST_36  C01  C02  C03  C26    0.00   0.0  0
 GKZ  CONST_37  C04  C03  C02  C01  180.00   0.0  0
 GKZ  CONST_38  N05  N06  C02  C01  180.00   0.0  0
 GKZ  CONST_39  O13  C12  C07  C04    0.00   0.0  0
 GKZ  CONST_40  O14  C10  C09  C08  180.00   0.0  0
 GKZ  CONST_41  O13  C12  C07  C08  180.00   0.0  0
 GKZ  CONST_42  O14  C10  C11  C12  180.00   0.0  0
 GKZ  CONST_43  CL   C29  C28  C27  180.00   0.0  0
 GKZ  CONST_44  CL   C29  C30  C31  180.00   0.0  0
 GKZ  CONST_45  H12  C08  C09  C10  180.00   0.0  0
 GKZ  CONST_46  H8   C28  C27  C26  180.00   0.0  0
 GKZ  CONST_47  H22  C30  C31  C26  180.00   0.0  0
 GKZ  CONST_48  H24  N05  N06  C02  180.00   0.0  0
 GKZ  CONST_49  H21  C27  C26  C03    0.00   0.0  0
 GKZ  CONST_50  H23  C31  C26  C03    0.00   0.0  0
 GKZ  CONST_51  H13  C09  C08  C07  180.00   0.0  0
 GKZ  CONST_52  H14  C11  C12  C07  180.00   0.0  0
 GKZ  CONST_53  H26  N25  C23  C20    0.00   0.0  0
 GKZ  CONST_54  H27  N25  C23  C20  180.00   0.0  0
 GKZ  Var_01    N17  C22  C21  C20  -57.85  30.0  1
 GKZ  Var_02    N17  C18  C19  C20   54.10  30.0  1
 GKZ  Var_03    C09  C10  O14  C15   -0.06  30.0  2
 GKZ  Var_04    H9   C01  C02  C03  -84.10  30.0  2
 GKZ  Var_05    C16  C15  O14  C10  173.94  30.0  2
 GKZ  Var_06    O14  C15  C16  N17   57.56  30.0  3

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
 GKZ  chir_01  C20  C21  C19  C23  positiv
 GKZ  chir_02  N17  C22  C16  C18  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
 GKZ  plan-1  C26  0.020
 GKZ  plan-1  C02  0.020
 GKZ  plan-1  C03  0.020
 GKZ  plan-1  C04  0.020
 GKZ  plan-1  C07  0.020
 GKZ  plan-1  N05  0.020
 GKZ  plan-1  N06  0.020
 GKZ  plan-1  H24  0.020
 GKZ  plan-1  C01  0.020
 GKZ  plan-2  C10  0.020
 GKZ  plan-2  C04  0.020
 GKZ  plan-2  C07  0.020
 GKZ  plan-2  C08  0.020
 GKZ  plan-2  C09  0.020
 GKZ  plan-2  C11  0.020
 GKZ  plan-2  C12  0.020
 GKZ  plan-2  O13  0.020
 GKZ  plan-2  O14  0.020
 GKZ  plan-2  H12  0.020
 GKZ  plan-2  H13  0.020
 GKZ  plan-2  H14  0.020
 GKZ  plan-3  C26  0.020
 GKZ  plan-3  C28  0.020
 GKZ  plan-3  C03  0.020
 GKZ  plan-3  C27  0.020
 GKZ  plan-3  C29  0.020
 GKZ  plan-3  C30  0.020
 GKZ  plan-3  C31  0.020
 GKZ  plan-3  CL   0.020
 GKZ  plan-3  H8   0.020
 GKZ  plan-3  H21  0.020
 GKZ  plan-3  H22  0.020
 GKZ  plan-3  H23  0.020
 GKZ  plan-4  C20  0.020
 GKZ  plan-4  C23  0.020
 GKZ  plan-4  N25  0.020
 GKZ  plan-4  O24  0.020
 GKZ  plan-4  H26  0.020
 GKZ  plan-4  H27  0.020

