# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 19:51:46 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
#
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
 3J5  3J5  2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one  ligand  63  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_3J5
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
 3J5  C1   C  CR6   0   0.195   -2.5454  -0.4221  -1.3698
 3J5  C2   C  CR16  0  -0.467   -3.9261  -0.4745  -1.3303
 3J5  C3   C  CR6   0   0.557   -4.6354   0.0696  -0.2429
 3J5  C7   C  CR16  0  -0.287    0.4385  -0.7748  -0.4245
 3J5  C8   C  CR16  0  -0.257    1.8098  -0.6530  -0.3202
 3J5  C9   C  CR6   0  -0.004    2.3953   0.5719   0.0048
 3J5  C10  C  CR16  0  -0.282    1.5611   1.6645   0.2358
 3J5  C11  C  CR16  0  -0.295    0.1866   1.5390   0.1238
 3J5  C12  C  CR6   0   0.515    3.8631   0.6511   0.1007
 3J5  C13  C  CR6   0   0.536    5.8015   2.1100   0.1925
 3J5  C14  C  CR66  0  -0.095    6.5870   0.8867   0.2797
 3J5  C15  C  CR16  0  -0.297    7.9806   0.9367   0.3675
 3J5  C16  C  CR16  0  -0.249    8.6926  -0.2383   0.4296
 3J5  C19  C  CR66  0   0.247    5.9160  -0.3445   0.2576
 3J5  C21  C  CH2   0  -0.312   -6.7892  -0.6613  -1.1647
 3J5  C22  C  CH2   0  -0.326   -8.0775  -1.2169  -0.5624
 3J5  C24  C  CH2   0  -0.300   -6.7302   0.9699   0.6390
 3J5  O    O  O     0  -0.452    6.2511   3.2418   0.1898
 3J5  N1   N  NR16  0  -0.735    4.4451   1.8853   0.0950
 3J5  C18  C  CR6   0  -0.033    6.6537  -1.5451   0.3211
 3J5  O1   O  OH1   0  -0.669    6.8199  -3.9171   0.3443
 3J5  C17  C  CR16  0  -0.298    8.0289  -1.4714   0.4056
 3J5  N2   N  N     0  -0.471    4.5514  -0.4336   0.1789
 3J5  C6   C  CR6   0   0.049   -0.4045   0.3204  -0.2138
 3J5  C5   C  CR6   0  -0.068   -1.8688   0.1999  -0.3042
 3J5  C    C  CH3   0  -0.756   -1.8385  -0.9873  -2.5659
 3J5  C4   C  CR16  0  -0.093   -2.6648   0.7473   0.6965
 3J5  N    N  N     0  -0.473   -3.9833   0.6938   0.7418
 3J5  N3   N  NT    0  -0.500   -5.9947  -0.0171  -0.1359
 3J5  C23  C  CH1   0  -0.121   -8.0042   0.3688   1.2337
 3J5  C25  C  CH3   0  -0.660   -7.6902  -0.5928   2.3741
 3J5  N4   N  NT    0  -0.404   -8.8420  -0.2657   0.2189
 3J5  C26  C  CH3   0  -0.530   -9.5832   0.6775  -0.5948
 3J5  H1   H  HCR6  0   0.264   -4.4440  -0.9113  -2.1718
 3J5  H2   H  HCR6  0   0.257    0.0198  -1.7448  -0.6565
 3J5  H3   H  HCR6  0   0.267    2.4401  -1.5154  -0.4881
 3J5  H4   H  HCR6  0   0.255    1.9550   2.6314   0.5221
 3J5  H5   H  HCR6  0   0.263   -0.4326   2.4110   0.2901
 3J5  H6   H  HCR6  0   0.266    8.4872   1.8924   0.3839
 3J5  H7   H  HCR6  0   0.263    9.7719  -0.2163   0.4959
 3J5  H8   H  HCH2  0   0.219    5.2085  -2.8740   1.1392
 3J5  H9   H  HCH2  0   0.220    5.2895  -2.8860  -0.6108
 3J5  H10  H  HCH2  0   0.257   -6.2442  -1.5025  -1.5890
 3J5  H11  H  HCH2  0   0.226   -7.0028   0.0355  -1.9864
 3J5  H12  H  HCH2  0   0.246   -8.7036  -1.6030  -1.3695
 3J5  H13  H  HCH2  0   0.240   -7.8196  -2.0737   0.0657
 3J5  H14  H  HCH2  0   0.264   -6.0966   1.3481   1.4364
 3J5  H15  H  HCH2  0   0.231   -6.9861   1.8244  -0.0026
 3J5  H16  H  HNR6  0   0.429    3.8693   2.7095  -0.0138
 3J5  H17  H  HOH1  0   0.463    6.3185  -4.7366   0.3166
 3J5  H18  H  HCR6  0   0.266    8.6162  -2.3777   0.4546
 3J5  H19  H  HCH3  0   0.258   -1.4930  -2.0050  -2.3785
 3J5  H20  H  HCH3  0   0.259   -2.5098  -1.0297  -3.4223
 3J5  H21  H  HCH3  0   0.253   -0.9664  -0.3977  -2.8457
 3J5  H22  H  HCR6  0   0.254   -2.1892   1.2496   1.5344
 3J5  H23  H  HCH1  0   0.240   -8.5804   1.1997   1.6518
 3J5  H24  H  HCH3  0   0.225   -7.0512  -1.4195   2.0620
 3J5  H25  H  HCH3  0   0.229   -7.1697  -0.0667   3.1750
 3J5  H26  H  HCH3  0   0.231   -8.6085  -1.0125   2.7848
 3J5  H28  H  HCH3  0   0.233  -10.2591   0.1328  -1.2564
 3J5  H29  H  HCH3  0   0.234  -10.1947   1.3112   0.0490
 3J5  H30  H  HCH3  0   0.200   -8.9766   1.3417  -1.2262
 3J5  C20  C  CH2   0  -0.173    5.9091  -2.8503   0.2946

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
 3J5  C25  C23  single    1.524  0.020  1.524
 3J5  O1   C20  single    1.404  0.020  1.404
 3J5  C22  N4   single    1.449  0.020  1.449
 3J5  C22  C21  single    1.527  0.020  1.527
 3J5  C23  N4   single    1.461  0.020  1.461
 3J5  C23  C24  single    1.529  0.020  1.529
 3J5  N4   C26  single    1.450  0.020  1.450
 3J5  C20  C18  single    1.503  0.020  1.503
 3J5  C24  N3   single    1.455  0.020  1.455
 3J5  N3   C21  single    1.451  0.020  1.451
 3J5  N3   C3   single    1.366  0.020  1.366
 3J5  C3   N    aromatic  1.336  0.020  1.336
 3J5  C3   C2   aromatic  1.408  0.020  1.408
 3J5  N    C4   aromatic  1.320  0.020  1.320
 3J5  C2   C1   aromatic  1.382  0.020  1.382
 3J5  C11  C10  aromatic  1.385  0.020  1.385
 3J5  C11  C6   aromatic  1.396  0.020  1.396
 3J5  C4   C5   aromatic  1.391  0.020  1.391
 3J5  C18  C17  aromatic  1.380  0.020  1.380
 3J5  C18  C19  aromatic  1.411  0.020  1.411
 3J5  C17  C16  aromatic  1.401  0.020  1.401
 3J5  C10  C9   aromatic  1.394  0.020  1.394
 3J5  C1   C5   aromatic  1.407  0.020  1.407
 3J5  C1   C    single    1.500  0.020  1.500
 3J5  C5   C6   single    1.472  0.020  1.472
 3J5  N2   C19  single    1.370  0.020  1.370
 3J5  N2   C12  double    1.287  0.020  1.287
 3J5  C6   C7   aromatic  1.398  0.020  1.398
 3J5  C19  C14  aromatic  1.402  0.020  1.402
 3J5  C16  C15  aromatic  1.375  0.020  1.375
 3J5  C9   C12  single    1.473  0.020  1.473
 3J5  C9   C8   aromatic  1.396  0.020  1.396
 3J5  C12  N1   single    1.364  0.020  1.364
 3J5  C7   C8   aromatic  1.381  0.020  1.381
 3J5  C14  C15  aromatic  1.397  0.020  1.397
 3J5  C14  C13  single    1.456  0.020  1.456
 3J5  N1   C13  single    1.378  0.020  1.378
 3J5  C13  O    double    1.218  0.020  1.218
 3J5  C2   H1   single    0.930  0.020  1.080
 3J5  C7   H2   single    0.930  0.020  1.080
 3J5  C8   H3   single    0.930  0.020  1.080
 3J5  C10  H4   single    0.930  0.020  1.080
 3J5  C11  H5   single    0.930  0.020  1.080
 3J5  C15  H6   single    0.930  0.020  1.080
 3J5  C16  H7   single    0.930  0.020  1.080
 3J5  C20  H8   single    0.970  0.020  1.090
 3J5  C20  H9   single    0.970  0.020  1.090
 3J5  C21  H10  single    0.970  0.020  1.090
 3J5  C21  H11  single    0.970  0.020  1.090
 3J5  C22  H12  single    0.970  0.020  1.090
 3J5  C22  H13  single    0.970  0.020  1.090
 3J5  C24  H14  single    0.970  0.020  1.090
 3J5  C24  H15  single    0.970  0.020  1.090
 3J5  N1   H16  single    0.860  0.020  1.020
 3J5  O1   H17  single    0.850  0.020  0.980
 3J5  C17  H18  single    0.930  0.020  1.080
 3J5  C    H19  single    0.970  0.020  1.090
 3J5  C    H20  single    0.970  0.020  1.090
 3J5  C    H21  single    0.970  0.020  1.090
 3J5  C4   H22  single    0.930  0.020  1.080
 3J5  C23  H23  single    0.970  0.020  1.090
 3J5  C25  H24  single    0.970  0.020  1.090
 3J5  C25  H25  single    0.970  0.020  1.090
 3J5  C25  H26  single    0.970  0.020  1.090
 3J5  C26  H28  single    0.970  0.020  1.090
 3J5  C26  H29  single    0.970  0.020  1.090
 3J5  C26  H30  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
 3J5  C    C1   C5   122.95  3.000
 3J5  C    C1   C2   118.64  3.000
 3J5  C5   C1   C2   118.38  3.000
 3J5  H1   C2   C3   121.09  3.000
 3J5  H1   C2   C1   118.16  3.000
 3J5  C3   C2   C1   120.72  3.000
 3J5  N3   C3   N    117.23  3.000
 3J5  N    C3   C2   120.27  3.000
 3J5  N3   C3   C2   122.50  3.000
 3J5  H2   C7   C6   120.09  3.000
 3J5  H2   C7   C8   118.67  3.000
 3J5  C6   C7   C8   121.23  3.000
 3J5  H3   C8   C9   119.44  3.000
 3J5  H3   C8   C7   119.79  3.000
 3J5  C9   C8   C7   120.77  3.000
 3J5  C12  C9   C10  122.91  3.000
 3J5  C12  C9   C8   118.70  3.000
 3J5  C10  C9   C8   118.38  3.000
 3J5  H4   C10  C11  117.61  3.000
 3J5  H4   C10  C9   121.75  3.000
 3J5  C11  C10  C9   120.64  3.000
 3J5  H5   C11  C6   119.88  3.000
 3J5  H5   C11  C10  118.84  3.000
 3J5  C6   C11  C10  121.27  3.000
 3J5  N2   C12  N1   122.31  3.000
 3J5  N1   C12  C9   118.25  3.000
 3J5  N2   C12  C9   119.44  3.000
 3J5  N1   C13  O    120.97  3.000
 3J5  O    C13  C14  125.57  3.000
 3J5  N1   C13  C14  113.46  3.000
 3J5  C19  C14  C15  120.64  3.000
 3J5  C15  C14  C13  120.77  3.000
 3J5  C19  C14  C13  118.58  3.000
 3J5  H6   C15  C16  120.78  3.000
 3J5  H6   C15  C14  119.98  3.000
 3J5  C16  C15  C14  119.24  3.000
 3J5  H7   C16  C17  119.47  3.000
 3J5  H7   C16  C15  120.13  3.000
 3J5  C17  C16  C15  120.41  3.000
 3J5  N2   C19  C18  117.92  3.000
 3J5  N2   C19  C14  122.32  3.000
 3J5  C18  C19  C14  119.76  3.000
 3J5  H11  C21  H10  107.22  3.000
 3J5  H11  C21  N3   110.81  3.000
 3J5  H10  C21  N3   110.21  3.000
 3J5  H11  C21  C22  111.22  3.000
 3J5  H10  C21  C22  107.16  3.000
 3J5  N3   C21  C22  110.12  3.000
 3J5  H13  C22  H12  106.43  3.000
 3J5  H13  C22  N4   109.21  3.000
 3J5  H12  C22  N4   109.16  3.000
 3J5  H13  C22  C21  108.22  3.000
 3J5  H12  C22  C21  108.72  3.000
 3J5  N4   C22  C21  114.77  3.000
 3J5  H15  C24  H14  107.08  3.000
 3J5  H15  C24  C23  109.80  3.000
 3J5  H14  C24  C23  109.71  3.000
 3J5  H15  C24  N3   109.53  3.000
 3J5  H14  C24  N3   109.41  3.000
 3J5  C23  C24  N3   111.21  3.000
 3J5  H16  N1   C13  115.79  3.000
 3J5  H16  N1   C12  119.66  3.000
 3J5  C13  N1   C12  124.53  3.000
 3J5  C17  C18  C20  122.77  3.000
 3J5  C17  C18  C19  118.59  3.000
 3J5  C20  C18  C19  118.64  3.000
 3J5  H17  O1   C20  107.97  3.000
 3J5  H18  C17  C18  119.97  3.000
 3J5  H18  C17  C16  118.67  3.000
 3J5  C18  C17  C16  121.36  3.000
 3J5  C19  N2   C12  118.78  3.000
 3J5  C5   C6   C11  120.50  3.000
 3J5  C5   C6   C7   121.76  3.000
 3J5  C11  C6   C7   117.71  3.000
 3J5  C4   C5   C6   119.53  3.000
 3J5  C6   C5   C1   124.12  3.000
 3J5  C4   C5   C1   116.34  3.000
 3J5  H21  C    H20  108.22  3.000
 3J5  H21  C    H19  107.19  3.000
 3J5  H20  C    H19  107.10  3.000
 3J5  H21  C    C1   112.23  3.000
 3J5  H20  C    C1   110.57  3.000
 3J5  H19  C    C1   111.33  3.000
 3J5  H22  C4   N    115.42  3.000
 3J5  H22  C4   C5   119.10  3.000
 3J5  N    C4   C5   125.46  3.000
 3J5  C4   N    C3   118.75  3.000
 3J5  C24  N3   C21  113.72  3.000
 3J5  C21  N3   C3   121.16  3.000
 3J5  C24  N3   C3   120.12  3.000
 3J5  H23  C23  N4   107.05  3.000
 3J5  H23  C23  C25  107.55  3.000
 3J5  N4   C23  C25  111.33  3.000
 3J5  H23  C23  C24  106.79  3.000
 3J5  N4   C23  C24  112.24  3.000
 3J5  C25  C23  C24  111.55  3.000
 3J5  H26  C25  H25  108.13  3.000
 3J5  H26  C25  H24  108.04  3.000
 3J5  H25  C25  H24  107.23  3.000
 3J5  H26  C25  C23  110.56  3.000
 3J5  H25  C25  C23  110.09  3.000
 3J5  H24  C25  C23  112.63  3.000
 3J5  C26  N4   C23  113.61  3.000
 3J5  C26  N4   C22  113.22  3.000
 3J5  C23  N4   C22  110.92  3.000
 3J5  H30  C26  H29  107.30  3.000
 3J5  H30  C26  H28  107.17  3.000
 3J5  H29  C26  H28  107.49  3.000
 3J5  H30  C26  N4   115.69  3.000
 3J5  H29  C26  N4   109.47  3.000
 3J5  H28  C26  N4   109.40  3.000
 3J5  H9   C20  H8   105.89  3.000
 3J5  H9   C20  O1   111.76  3.000
 3J5  H8   C20  O1   111.74  3.000
 3J5  H9   C20  C18  108.81  3.000
 3J5  H8   C20  C18  108.75  3.000
 3J5  O1   C20  C18  109.75  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
 3J5  CONST_01  N    C3   C2   C1      0.00   0.0  0
 3J5  CONST_02  N    C4   C5   C1      0.00   0.0  0
 3J5  CONST_05  C4   N    C3   C2      0.00   0.0  0
 3J5  CONST_06  C4   C5   C1   C2      0.00   0.0  0
 3J5  CONST_07  C6   C5   C1   C2    180.00   0.0  0
 3J5  CONST_08  C5   C4   N    C3      0.00   0.0  0
 3J5  CONST_09  C5   C1   C2   C3      0.00   0.0  0
 3J5  CONST_10  C10  C11  C6   C7      0.00   0.0  0
 3J5  CONST_12  C10  C9   C8   C7      0.00   0.0  0
 3J5  CONST_13  C11  C10  C9   C8      0.00   0.0  0
 3J5  CONST_14  C11  C6   C7   C8      0.00   0.0  0
 3J5  CONST_15  C5   C6   C7   C8    180.00   0.0  0
 3J5  CONST_16  C6   C11  C10  C9      0.00   0.0  0
 3J5  CONST_17  C6   C7   C8   C9      0.00   0.0  0
 3J5  CONST_18  C5   C6   C11  C10   180.00   0.0  0
 3J5  CONST_20  C17  C18  C19  C14     0.00   0.0  0
 3J5  CONST_21  C17  C16  C15  C14     0.00   0.0  0
 3J5  CONST_22  C18  C17  C16  C15     0.00   0.0  0
 3J5  CONST_23  C18  C19  C14  C15     0.00   0.0  0
 3J5  CONST_24  C19  C18  C17  C16     0.00   0.0  0
 3J5  CONST_25  C19  C14  C15  C16     0.00   0.0  0
 3J5  CONST_26  N    C4   C5   C6    180.00   0.0  0
 3J5  CONST_27  N3   C3   C2   C1    180.00   0.0  0
 3J5  CONST_28  C12  C9   C8   C7    180.00   0.0  0
 3J5  CONST_29  C12  C9   C10  C11   180.00   0.0  0
 3J5  CONST_30  N3   C3   N    C4    180.00   0.0  0
 3J5  CONST_31  C19  N2   C12  C9    180.00   0.0  0
 3J5  CONST_32  C13  N1   C12  C9    180.00   0.0  0
 3J5  CONST_33  C14  C13  N1   C12     0.00   0.0  0
 3J5  CONST_34  N2   C12  N1   C13     0.00   0.0  0
 3J5  CONST_35  N1   C12  N2   C19     0.00   0.0  0
 3J5  CONST_36  C    C1   C2   C3    180.00   0.0  0
 3J5  CONST_37  C20  C18  C19  C14   180.00   0.0  0
 3J5  CONST_38  C20  C18  C17  C16   180.00   0.0  0
 3J5  CONST_39  N2   C19  C18  C20     0.00   0.0  0
 3J5  CONST_40  C    C1   C5   C6      0.00   0.0  0
 3J5  CONST_41  C4   C5   C1   C     180.00   0.0  0
 3J5  CONST_42  O    C13  N1   C12   180.00   0.0  0
 3J5  CONST_43  H22  C4   C5   C1    180.00   0.0  0
 3J5  CONST_44  H5   C11  C6   C7    180.00   0.0  0
 3J5  CONST_45  H4   C10  C9   C8    180.00   0.0  0
 3J5  CONST_46  H2   C7   C8   C9    180.00   0.0  0
 3J5  CONST_47  H3   C8   C9   C10   180.00   0.0  0
 3J5  CONST_48  H6   C15  C14  C13     0.00   0.0  0
 3J5  CONST_49  H7   C16  C15  C14   180.00   0.0  0
 3J5  CONST_50  H18  C17  C16  C15   180.00   0.0  0
 3J5  CONST_51  H1   C2   C1   C5    180.00   0.0  0
 3J5  CONST_52  H16  N1   C12  C9      0.00   0.0  0
 3J5  Var_01    C24  N3   C3   C2   -154.60  30.0  1
 3J5  Var_02    C23  C24  N3   C3   -150.64  30.0  1
 3J5  Var_03    C22  C21  N3   C3    152.93  30.0  1
 3J5  Var_04    N2   C12  C9   C8    -15.21  30.0  2
 3J5  Var_05    C23  N4   C22  C21   -52.39  30.0  1
 3J5  Var_06    N4   C22  C21  N3     51.64  30.0  1
 3J5  Var_07    O1   C20  C18  C19   179.03  30.0  2
 3J5  Var_08    H19  C    C1   C2    -97.15  30.0  2
 3J5  Var_09    H28  C26  N4   C22    58.05  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
 3J5  chir_01  C23  C25  N4  C24  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
 3J5  plan-1  C1   0.020
 3J5  plan-1  C2   0.020
 3J5  plan-1  C3   0.020
 3J5  plan-1  C6   0.020
 3J5  plan-1  C5   0.020
 3J5  plan-1  C    0.020
 3J5  plan-1  C4   0.020
 3J5  plan-1  N    0.020
 3J5  plan-1  N3   0.020
 3J5  plan-1  H1   0.020
 3J5  plan-1  H22  0.020
 3J5  plan-2  C7   0.020
 3J5  plan-2  C8   0.020
 3J5  plan-2  C9   0.020
 3J5  plan-2  C10  0.020
 3J5  plan-2  C11  0.020
 3J5  plan-2  C12  0.020
 3J5  plan-2  C6   0.020
 3J5  plan-2  C5   0.020
 3J5  plan-2  H2   0.020
 3J5  plan-2  H3   0.020
 3J5  plan-2  H4   0.020
 3J5  plan-2  H5   0.020
 3J5  plan-3  C9   0.020
 3J5  plan-3  C12  0.020
 3J5  plan-3  C13  0.020
 3J5  plan-3  C14  0.020
 3J5  plan-3  C15  0.020
 3J5  plan-3  C16  0.020
 3J5  plan-3  C19  0.020
 3J5  plan-3  O    0.020
 3J5  plan-3  N1   0.020
 3J5  plan-3  C18  0.020
 3J5  plan-3  C17  0.020
 3J5  plan-3  N2   0.020
 3J5  plan-3  H6   0.020
 3J5  plan-3  H7   0.020
 3J5  plan-3  H16  0.020
 3J5  plan-3  H18  0.020
 3J5  plan-3  C20  0.020

