# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 05:15:21 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
#
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
 5QZ  5QZ  "5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid"  ligand  48  28  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5QZ
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
 5QZ  C1   C  CH3    0  -0.524   8.7443  64.1484  28.8985
 5QZ  C3   C  CH3    0  -0.527   9.7601  66.3598  29.1287
 5QZ  C6   C  CR6    0  -0.043  11.7615  65.2189  30.9011
 5QZ  C7   C  CR16   0  -0.266  11.3370  66.1437  31.8505
 5QZ  C8   C  CR16   0  -0.226  12.2736  66.8387  32.6015
 5QZ  C10  C  CR6    0   0.095  14.0697  65.7081  31.4477
 5QZ  C11  C  CR16   0  -0.340  13.1205  64.9961  30.7173
 5QZ  C12  C  CR6    0   0.085  15.5103  65.4728  31.2235
 5QZ  C13  C  CR16   0  -0.312  16.4025  65.4032  32.2926
 5QZ  C14  C  CR16   0  -0.238  17.7499  65.1681  32.0643
 5QZ  C15  C  CR16   0  -0.296  18.2274  64.9837  30.7764
 5QZ  C16  C  CR6    0   0.361  17.3416  65.0544  29.7070
 5QZ  N18  N  NR5    0  -0.461  17.8303  64.8877  28.3950
 5QZ  C21  C  CR5    0  -0.395  18.1439  64.3655  26.2872
 5QZ  C22  C  C      0   0.347  18.0456  63.8766  24.8677
 5QZ  C25  C  CR5    0   0.451  17.2793  64.1985  27.3542
 5QZ  C26  C  CH1    0  -0.327  16.0321  63.4180  27.4752
 5QZ  C27  C  CH2    0  -0.459  16.0372  61.9524  27.1813
 5QZ  C28  C  CH2    0  -0.485  15.8570  62.4224  28.5877
 5QZ  N2   N  NT     0  -0.438   9.7773  64.9609  29.5077
 5QZ  C4   C  C      0   0.505  10.7874  64.3550  30.1605
 5QZ  O5   O  O      0  -0.483  10.9164  63.1376  30.1989
 5QZ  C9   C  CR16   0  -0.307  13.6289  66.6286  32.3990
 5QZ  C17  C  CR16   0  -0.330  15.9969  65.3159  29.9273
 5QZ  N19  N  N      0  -0.287  18.9959  65.4636  28.0697
 5QZ  C20  C  CR15   0  -0.060  19.1897  65.1513  26.8090
 5QZ  O23  O  OC    -1  -0.584  16.9595  63.3915  24.4975
 5QZ  O24  O  O      0  -0.599  19.0774  64.0283  24.1812
 5QZ  H31  H  HCH3   0   0.253   8.5529  63.2554  29.4868
 5QZ  H29  H  HCH3   0   0.246   7.8245  64.7292  28.8483
 5QZ  H30  H  HCH3   0   0.239   9.0127  63.8466  27.8830
 5QZ  H34  H  HCH3   0   0.263  10.6869  66.8561  29.3967
 5QZ  H32  H  HCH3   0   0.252   9.6409  66.4418  28.0468
 5QZ  H33  H  HCH3   0   0.244   8.9314  66.8877  29.6032
 5QZ  H35  H  HCR6   0   0.267  10.2802  66.3144  32.0140
 5QZ  H36  H  HCR6   0   0.262  11.9454  67.5544  33.3435
 5QZ  H38  H  HCR6   0   0.269  13.4453  64.2509  30.0009
 5QZ  H39  H  HCR6   0   0.257  16.0425  65.5127  33.3077
 5QZ  H40  H  HCR6   0   0.262  18.4341  65.1082  32.9004
 5QZ  H41  H  HCR6   0   0.269  19.2758  64.7841  30.6023
 5QZ  H44  H  HCH1   0   0.278  15.1334  63.9479  27.1744
 5QZ  H46  H  HCH2   0   0.247  15.1845  61.5459  26.6537
 5QZ  H45  H  HCH2   0   0.243  16.9825  61.4975  26.9164
 5QZ  H48  H  HCH2   0   0.256  14.8779  62.3504  29.0438
 5QZ  H47  H  HCH2   0   0.250  16.6773  62.2757  29.2796
 5QZ  H37  H  HCR6   0   0.259  14.3485  67.1974  32.9747
 5QZ  H42  H  HCR6   0   0.276  15.3247  65.4268  29.0871
 5QZ  H43  H  HCR5   0   0.251  20.0700  65.5057  26.2938

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
 5QZ  O24  C22  deloc     1.249  0.020  1.249
 5QZ  O23  C22  deloc     1.246  0.020  1.246
 5QZ  C22  C21  single    1.505  0.020  1.505
 5QZ  C21  C20  aromatic  1.408  0.020  1.408
 5QZ  C21  C25  aromatic  1.383  0.020  1.383
 5QZ  C20  N19  aromatic  1.313  0.020  1.313
 5QZ  C27  C26  single    1.495  0.020  1.495
 5QZ  C27  C28  single    1.494  0.020  1.494
 5QZ  C25  C26  single    1.476  0.020  1.476
 5QZ  C25  N18  aromatic  1.365  0.020  1.365
 5QZ  C26  C28  single    1.503  0.020  1.503
 5QZ  N19  N18  aromatic  1.340  0.020  1.340
 5QZ  N18  C16  single    1.410  0.020  1.410
 5QZ  C1   N2   single    1.449  0.020  1.449
 5QZ  C3   N2   single    1.449  0.020  1.449
 5QZ  N2   C4   single    1.347  0.020  1.347
 5QZ  C16  C17  aromatic  1.387  0.020  1.387
 5QZ  C16  C15  aromatic  1.390  0.020  1.390
 5QZ  C17  C12  aromatic  1.393  0.020  1.393
 5QZ  C4   O5   double    1.225  0.020  1.225
 5QZ  C4   C6   single    1.498  0.020  1.498
 5QZ  C15  C14  aromatic  1.386  0.020  1.386
 5QZ  C11  C6   aromatic  1.389  0.020  1.389
 5QZ  C11  C10  aromatic  1.393  0.020  1.393
 5QZ  C6   C7   aromatic  1.392  0.020  1.392
 5QZ  C12  C10  single    1.477  0.020  1.477
 5QZ  C12  C13  aromatic  1.394  0.020  1.394
 5QZ  C10  C9   aromatic  1.395  0.020  1.395
 5QZ  C7   C8   aromatic  1.387  0.020  1.387
 5QZ  C14  C13  aromatic  1.387  0.020  1.387
 5QZ  C9   C8   aromatic  1.386  0.020  1.386
 5QZ  C1   H31  single    0.970  0.020  1.090
 5QZ  C1   H29  single    0.970  0.020  1.090
 5QZ  C1   H30  single    0.970  0.020  1.090
 5QZ  C3   H34  single    0.970  0.020  1.090
 5QZ  C3   H32  single    0.970  0.020  1.090
 5QZ  C3   H33  single    0.970  0.020  1.090
 5QZ  C7   H35  single    0.930  0.020  1.080
 5QZ  C8   H36  single    0.930  0.020  1.080
 5QZ  C11  H38  single    0.930  0.020  1.080
 5QZ  C13  H39  single    0.930  0.020  1.080
 5QZ  C14  H40  single    0.930  0.020  1.080
 5QZ  C15  H41  single    0.930  0.020  1.080
 5QZ  C26  H44  single    0.970  0.020  1.090
 5QZ  C27  H46  single    0.970  0.020  1.090
 5QZ  C27  H45  single    0.970  0.020  1.090
 5QZ  C28  H48  single    0.970  0.020  1.090
 5QZ  C28  H47  single    0.970  0.020  1.090
 5QZ  C9   H37  single    0.930  0.020  1.080
 5QZ  C17  H42  single    0.930  0.020  1.080
 5QZ  C20  H43  single    0.930  0.020  1.080

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
 5QZ  H30  C1   H29  108.17  3.000
 5QZ  H30  C1   H31  108.64  3.000
 5QZ  H29  C1   H31  108.33  3.000
 5QZ  H30  C1   N2   111.75  3.000
 5QZ  H29  C1   N2   108.82  3.000
 5QZ  H31  C1   N2   111.03  3.000
 5QZ  H33  C3   H32  108.17  3.000
 5QZ  H33  C3   H34  108.66  3.000
 5QZ  H32  C3   H34  107.68  3.000
 5QZ  H33  C3   N2   111.24  3.000
 5QZ  H32  C3   N2   109.46  3.000
 5QZ  H34  C3   N2   111.51  3.000
 5QZ  C4   C6   C11  118.57  3.000
 5QZ  C11  C6   C7   119.68  3.000
 5QZ  C4   C6   C7   121.48  3.000
 5QZ  H35  C7   C8   119.89  3.000
 5QZ  H35  C7   C6   120.35  3.000
 5QZ  C8   C7   C6   119.76  3.000
 5QZ  H36  C8   C9   119.80  3.000
 5QZ  H36  C8   C7   119.86  3.000
 5QZ  C9   C8   C7   120.34  3.000
 5QZ  C9   C10  C12  121.12  3.000
 5QZ  C9   C10  C11  118.64  3.000
 5QZ  C12  C10  C11  120.23  3.000
 5QZ  H38  C11  C10  119.60  3.000
 5QZ  H38  C11  C6   119.40  3.000
 5QZ  C10  C11  C6   121.00  3.000
 5QZ  C17  C12  C13  118.96  3.000
 5QZ  C13  C12  C10  121.05  3.000
 5QZ  C17  C12  C10  119.99  3.000
 5QZ  H39  C13  C14  119.65  3.000
 5QZ  H39  C13  C12  120.07  3.000
 5QZ  C14  C13  C12  120.27  3.000
 5QZ  H40  C14  C15  119.53  3.000
 5QZ  H40  C14  C13  119.78  3.000
 5QZ  C15  C14  C13  120.69  3.000
 5QZ  H41  C15  C16  120.21  3.000
 5QZ  H41  C15  C14  120.55  3.000
 5QZ  C16  C15  C14  119.24  3.000
 5QZ  C17  C16  N18  120.40  3.000
 5QZ  C17  C16  C15  120.32  3.000
 5QZ  N18  C16  C15  119.26  3.000
 5QZ  N19  N18  C25  112.53  3.000
 5QZ  N19  N18  C16  118.46  3.000
 5QZ  C25  N18  C16  129.01  3.000
 5QZ  C20  C21  C25  104.22  3.000
 5QZ  C25  C21  C22  130.36  3.000
 5QZ  C20  C21  C22  125.40  3.000
 5QZ  O24  C22  O23  127.19  3.000
 5QZ  O23  C22  C21  117.63  3.000
 5QZ  O24  C22  C21  115.17  3.000
 5QZ  C26  C25  C21  130.92  3.000
 5QZ  C26  C25  N18  123.07  3.000
 5QZ  C21  C25  N18  105.96  3.000
 5QZ  H44  C26  C28  115.58  3.000
 5QZ  H44  C26  C27  115.27  3.000
 5QZ  C28  C26  C27   59.77  3.000
 5QZ  H44  C26  C25  114.74  3.000
 5QZ  C28  C26  C25  120.62  3.000
 5QZ  C27  C26  C25  119.96  3.000
 5QZ  H45  C27  H46  114.28  3.000
 5QZ  H45  C27  C28  117.92  3.000
 5QZ  H46  C27  C28  118.83  3.000
 5QZ  H45  C27  C26  117.60  3.000
 5QZ  H46  C27  C26  117.49  3.000
 5QZ  C28  C27  C26   60.40  3.000
 5QZ  H47  C28  H48  114.01  3.000
 5QZ  H47  C28  C27  117.87  3.000
 5QZ  H48  C28  C27  119.00  3.000
 5QZ  H47  C28  C26  118.31  3.000
 5QZ  H48  C28  C26  117.47  3.000
 5QZ  C27  C28  C26   59.83  3.000
 5QZ  C4   N2   C3   124.74  3.000
 5QZ  C4   N2   C1   119.10  3.000
 5QZ  C3   N2   C1   115.02  3.000
 5QZ  O5   C4   N2   122.78  3.000
 5QZ  O5   C4   C6   119.29  3.000
 5QZ  N2   C4   C6   117.90  3.000
 5QZ  H37  C9   C10  119.94  3.000
 5QZ  H37  C9   C8   119.49  3.000
 5QZ  C10  C9   C8   120.56  3.000
 5QZ  H42  C17  C16  119.88  3.000
 5QZ  H42  C17  C12  119.60  3.000
 5QZ  C16  C17  C12  120.49  3.000
 5QZ  C20  N19  N18  105.02  3.000
 5QZ  H43  C20  N19  120.03  3.000
 5QZ  H43  C20  C21  127.71  3.000
 5QZ  N19  C20  C21  112.25  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
 5QZ  CONST_01  C12  C10  C11  C6    180.00   0.0  0
 5QZ  CONST_02  C9   C10  C11  C6      0.00   0.0  0
 5QZ  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 5QZ  CONST_04  C10  C11  C6   C7      0.00   0.0  0
 5QZ  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 5QZ  CONST_06  C11  C6   C7   C8      0.00   0.0  0
 5QZ  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 5QZ  CONST_08  C12  C10  C9   C8    180.00   0.0  0
 5QZ  CONST_09  C16  C17  C12  C10   180.00   0.0  0
 5QZ  CONST_10  C14  C13  C12  C10   180.00   0.0  0
 5QZ  CONST_13  N18  C16  C17  C12   180.00   0.0  0
 5QZ  CONST_14  C15  C16  C17  C12     0.00   0.0  0
 5QZ  CONST_15  C15  C14  C13  C12     0.00   0.0  0
 5QZ  CONST_16  C16  C17  C12  C13     0.00   0.0  0
 5QZ  CONST_18  C16  C15  C14  C13     0.00   0.0  0
 5QZ  CONST_19  N18  C16  C15  C14   180.00   0.0  0
 5QZ  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 5QZ  CONST_21  C17  C12  C13  C14     0.00   0.0  0
 5QZ  CONST_24  C21  C25  N18  C16   180.00   0.0  0
 5QZ  CONST_25  C20  N19  N18  C16   180.00   0.0  0
 5QZ  CONST_26  C20  C21  C25  N18     0.00   0.0  0
 5QZ  CONST_27  C21  C20  N19  N18     0.00   0.0  0
 5QZ  CONST_28  N19  N18  C25  C21     0.00   0.0  0
 5QZ  CONST_29  N19  C20  C21  C25     0.00   0.0  0
 5QZ  CONST_30  C20  N19  N18  C25     0.00   0.0  0
 5QZ  CONST_34  C26  C25  N18  C16     0.00   0.0  0
 5QZ  CONST_35  C20  C21  C25  C26   180.00   0.0  0
 5QZ  CONST_36  N19  N18  C25  C26   180.00   0.0  0
 5QZ  CONST_37  C4   C6   C7   C8    180.00   0.0  0
 5QZ  CONST_38  C4   C6   C11  C10   180.00   0.0  0
 5QZ  CONST_39  C22  C21  C25  N18   180.00   0.0  0
 5QZ  CONST_40  N19  C20  C21  C22   180.00   0.0  0
 5QZ  CONST_41  C26  C25  C21  C22     0.00   0.0  0
 5QZ  CONST_42  H36  C8   C7   C6    180.00   0.0  0
 5QZ  CONST_43  H38  C11  C6   C7    180.00   0.0  0
 5QZ  CONST_44  H37  C9   C8   C7    180.00   0.0  0
 5QZ  CONST_45  H42  C17  C12  C10     0.00   0.0  0
 5QZ  CONST_46  H39  C13  C12  C10     0.00   0.0  0
 5QZ  CONST_47  H36  C8   C9   C10   180.00   0.0  0
 5QZ  CONST_48  H35  C7   C6   C11   180.00   0.0  0
 5QZ  CONST_49  H37  C9   C10  C11   180.00   0.0  0
 5QZ  CONST_50  H38  C11  C10  C12     0.00   0.0  0
 5QZ  CONST_51  H37  C9   C10  C12     0.00   0.0  0
 5QZ  CONST_52  H40  C14  C13  C12   180.00   0.0  0
 5QZ  CONST_53  H42  C17  C12  C13   180.00   0.0  0
 5QZ  CONST_54  H41  C15  C14  C13   180.00   0.0  0
 5QZ  CONST_55  H42  C17  C16  C15   180.00   0.0  0
 5QZ  CONST_56  H39  C13  C14  C15   180.00   0.0  0
 5QZ  CONST_57  H40  C14  C15  C16   180.00   0.0  0
 5QZ  CONST_58  H43  C20  N19  N18   180.00   0.0  0
 5QZ  CONST_59  H42  C17  C16  N18     0.00   0.0  0
 5QZ  CONST_60  H41  C15  C16  N18     0.00   0.0  0
 5QZ  CONST_61  H43  C20  C21  C25   180.00   0.0  0
 5QZ  CONST_62  H38  C11  C10  C9    180.00   0.0  0
 5QZ  CONST_63  H35  C7   C8   C9    180.00   0.0  0
 5QZ  CONST_64  H41  C15  C16  C17   180.00   0.0  0
 5QZ  CONST_65  H39  C13  C12  C17   180.00   0.0  0
 5QZ  CONST_66  C6   C4   N2   C1    180.00   0.0  0
 5QZ  CONST_68  O5   C4   N2   C1      0.00   0.0  0
 5QZ  Var_01    C27  C26  C25  N18  -120.76  30.0  2
 5QZ  Var_02    C28  C26  C25  N18   -50.28  30.0  2
 5QZ  Var_03    C27  C26  C25  C21    56.37  30.0  2
 5QZ  Var_04    C28  C26  C25  C21   126.85  30.0  2
 5QZ  Var_05    C28  C27  C26  C25   110.15  30.0  1
 5QZ  Var_06    H44  C26  C25  N18    95.33  30.0  2
 5QZ  Var_07    H44  C26  C25  C21   -87.54  30.0  2
 5QZ  Var_08    H46  C27  C26  C25  -140.61  30.0  1
 5QZ  Var_09    H45  C27  C26  C25     2.06  30.0  1
 5QZ  Var_10    H48  C28  C26  C25   141.66  30.0  1
 5QZ  Var_11    H47  C28  C26  C25    -1.55  30.0  1
 5QZ  Var_12    H48  C28  C27  C26   106.73  30.0  1
 5QZ  Var_13    H47  C28  C27  C26  -108.25  30.0  1
 5QZ  Var_14    H46  C27  C28  C26  -107.05  30.0  1
 5QZ  Var_15    H45  C27  C28  C26   107.58  30.0  1
 5QZ  Var_16    H44  C26  C28  C27   105.59  30.0  1
 5QZ  Var_17    N2   C4   C6   C7     54.15  30.0  2
 5QZ  Var_18    O5   C4   C6   C7   -123.98  30.0  2
 5QZ  Var_19    N2   C4   C6   C11  -131.86  30.0  2
 5QZ  Var_20    O5   C4   C6   C11    50.01  30.0  2
 5QZ  Var_21    O24  C22  C21  C25  -170.30  30.0  3
 5QZ  Var_22    O23  C22  C21  C25    10.81  30.0  3
 5QZ  Var_23    O24  C22  C21  C20    11.00  30.0  3
 5QZ  Var_24    O23  C22  C21  C20  -167.90  30.0  3
 5QZ  Var_25    H34  C3   N2   C1   -165.06  30.0  3
 5QZ  Var_26    H32  C3   N2   C1    -46.02  30.0  3
 5QZ  Var_27    H33  C3   N2   C1     73.46  30.0  3
 5QZ  Var_28    H31  C1   N2   C3   -157.44  30.0  3
 5QZ  Var_29    H29  C1   N2   C3    -38.29  30.0  3
 5QZ  Var_30    H30  C1   N2   C3     81.09  30.0  3
 5QZ  Var_31    H31  C1   N2   C4     34.17  30.0  3
 5QZ  Var_32    H29  C1   N2   C4    153.31  30.0  3
 5QZ  Var_33    H30  C1   N2   C4    -87.30  30.0  3
 5QZ  Var_34    H34  C3   N2   C4      2.59  30.0  3
 5QZ  Var_35    H32  C3   N2   C4    121.63  30.0  3
 5QZ  Var_36    H33  C3   N2   C4   -118.89  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
 5QZ  chir_01  C26  C27  C25  C28  both

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
 5QZ  plan-1  C16  0.020
 5QZ  plan-1  N18  0.020
 5QZ  plan-1  C21  0.020
 5QZ  plan-1  C22  0.020
 5QZ  plan-1  C25  0.020
 5QZ  plan-1  C26  0.020
 5QZ  plan-1  N19  0.020
 5QZ  plan-1  C20  0.020
 5QZ  plan-1  H43  0.020
 5QZ  plan-2  C6   0.020
 5QZ  plan-2  C7   0.020
 5QZ  plan-2  C8   0.020
 5QZ  plan-2  C10  0.020
 5QZ  plan-2  C11  0.020
 5QZ  plan-2  C12  0.020
 5QZ  plan-2  C4   0.020
 5QZ  plan-2  C9   0.020
 5QZ  plan-2  H35  0.020
 5QZ  plan-2  H36  0.020
 5QZ  plan-2  H38  0.020
 5QZ  plan-2  H37  0.020
 5QZ  plan-3  C10  0.020
 5QZ  plan-3  C12  0.020
 5QZ  plan-3  C13  0.020
 5QZ  plan-3  C14  0.020
 5QZ  plan-3  C15  0.020
 5QZ  plan-3  C16  0.020
 5QZ  plan-3  N18  0.020
 5QZ  plan-3  C17  0.020
 5QZ  plan-3  H39  0.020
 5QZ  plan-3  H40  0.020
 5QZ  plan-3  H41  0.020
 5QZ  plan-3  H42  0.020
 5QZ  plan-4  C1   0.020
 5QZ  plan-4  C3   0.020
 5QZ  plan-4  C6   0.020
 5QZ  plan-4  N2   0.020
 5QZ  plan-4  C4   0.020
 5QZ  plan-4  O5   0.020
 5QZ  plan-5  C21  0.020
 5QZ  plan-5  C22  0.020
 5QZ  plan-5  O23  0.020
 5QZ  plan-5  O24  0.020

