# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:41:43 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)n2)C#N
#
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
 DJZ  DJZ  3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile  ligand  64  35  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DJZ
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
 DJZ  O1    O  O2    0  -0.500   5.7674  -0.6149  -1.4795
 DJZ  C2    C  CR6   0   0.560   4.6027  -1.2812  -1.3995
 DJZ  N3    N  N     0  -0.502   3.7091  -0.8853  -0.5330
 DJZ  N4    N  N     0  -0.482   2.2734  -2.6400  -1.2512
 DJZ  C5    C  CR16  0  -0.010   3.2103  -3.0057  -2.1181
 DJZ  C6    C  CR6   0   0.612   2.5649  -1.5903  -0.4809
 DJZ  C7    C  CR16  0  -0.449   4.4242  -2.3677  -2.2559
 DJZ  C8    C  CR6   0   0.300   5.9948   0.4457  -0.6340
 DJZ  C9    C  CR6   0   0.070   6.5656   0.1908   0.6108
 DJZ  C10   C  CR16  0  -0.327   6.8671   1.2801   1.4149
 DJZ  C11   C  CR6   0   0.037   6.5935   2.5733   0.9766
 DJZ  C12   C  CR16  0  -0.327   6.0201   2.7961  -0.2725
 DJZ  C13   C  CR6   0   0.065   5.7062   1.7263  -1.0982
 DJZ  C14   C  CH3   0  -0.726   5.0762   1.9427  -2.4400
 DJZ  C15   C  CH3   0  -0.729   6.8444  -1.2089   1.0668
 DJZ  C16   C  CSP   0   0.052   6.9121   3.6834   1.8145
 DJZ  N17   N  NH1   0  -0.664   1.6693  -1.1943   0.4361
 DJZ  C18   C  CH1   0  -0.058   0.3673  -1.7921   0.6332
 DJZ  C19   C  CH2   0  -0.450  -0.0862  -1.5765   2.0709
 DJZ  C20   C  CH2   0  -0.283  -1.4737  -2.1585   2.2875
 DJZ  N21   N  NT    0  -0.416  -2.4310  -1.5813   1.3620
 DJZ  C22   C  CH2   0  -0.286  -2.0499  -1.8361  -0.0160
 DJZ  C23   C  CH2   0  -0.431  -0.6853  -1.2426  -0.3260
 DJZ  N24   N  NS    0  -0.253   7.1692   4.5793   2.4924
 DJZ  C25   C  CH2   0  -0.316  -3.7808  -2.0217   1.6330
 DJZ  C26   C  CR6   0   0.094  -4.8139  -1.1435   0.9761
 DJZ  C27   C  CR16  0  -0.299  -5.9636  -1.6951   0.4191
 DJZ  C28   C  CR16  0  -0.214  -6.9381  -0.8893  -0.1489
 DJZ  C29   C  CR6   0  -0.220  -6.7538   0.4858  -0.1555
 DJZ  C30   C  CR16  0  -0.218  -5.6109   1.0595   0.3875
 DJZ  C31   C  CR16  0  -0.267  -4.6470   0.2397   0.9485
 DJZ  S32   S  S     0   1.214  -7.9988   1.5254  -0.8678
 DJZ  O33   O  OS    0  -0.671  -7.3845   2.8031  -1.2250
 DJZ  O34   O  OS    0  -0.671  -8.6944   0.7696  -1.9083
 DJZ  C35   C  CH3   0  -0.790  -9.1360   1.8078   0.4703
 DJZ  H5    H  HCR6  0   0.272   2.9770  -3.8614  -2.7426
 DJZ  H7    H  HCR6  0   0.278   5.1728  -2.6846  -2.9659
 DJZ  H10   H  HCR6  0   0.278   7.3166   1.1219   2.3866
 DJZ  H12   H  HCR6  0   0.279   5.8156   3.8063  -0.6020
 DJZ  H14   H  HCH3  0   0.255   4.0479   1.5778  -2.4559
 DJZ  H14A  H  HCH3  0   0.258   5.0505   3.0026  -2.6851
 DJZ  H14B  H  HCH3  0   0.256   5.6170   1.4256  -3.2321
 DJZ  H15   H  HCH3  0   0.256   7.4208  -1.7686   0.3300
 DJZ  H15A  H  HCH3  0   0.258   7.4056  -1.2042   1.9992
 DJZ  H15B  H  HCH3  0   0.256   5.9178  -1.7577   1.2436
 DJZ  HN17  H  HNH1  0   0.391   1.8943  -0.3566   0.9491
 DJZ  H18   H  HCH1  0   0.238   0.4664  -2.8672   0.4584
 DJZ  H19   H  HCH2  0   0.246   0.6170  -2.0434   2.7639
 DJZ  H19A  H  HCH2  0   0.227  -0.1073  -0.5048   2.2957
 DJZ  H20   H  HCH2  0   0.193  -1.4266  -3.2577   2.1910
 DJZ  H20A  H  HCH2  0   0.243  -1.7998  -1.9460   3.3080
 DJZ  H22   H  HCH2  0   0.196  -2.0359  -2.9207  -0.2280
 DJZ  H22A  H  HCH2  0   0.244  -2.7973  -1.3977  -0.6806
 DJZ  H23   H  HCH2  0   0.221  -0.7295  -0.1535  -0.2322
 DJZ  H23A  H  HCH2  0   0.240  -0.4116  -1.4750  -1.3572
 DJZ  H25   H  HCH2  0   0.220  -3.9499  -3.0703   1.3377
 DJZ  H25A  H  HCH2  0   0.262  -3.9432  -1.9823   2.7150
 DJZ  H27   H  HCR6  0   0.265  -6.1000  -2.7696   0.4188
 DJZ  H28   H  HCR6  0   0.283  -7.8203  -1.3374  -0.5858
 DJZ  H30   H  HCR6  0   0.280  -5.4656   2.1314   0.3739
 DJZ  H31   H  HCR6  0   0.261  -3.7457   0.6739   1.3601
 DJZ  H35   H  HCH3  0   0.295  -8.6178   2.3109   1.2832
 DJZ  H35A  H  HCH3  0   0.310  -9.9383   2.4392   0.0892
 DJZ  H35B  H  HCH3  0   0.295  -9.5395   0.8567   0.8097

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
 DJZ  O1   C2    single    1.344  0.020  1.344
 DJZ  O1   C8    single    1.375  0.020  1.375
 DJZ  C2   N3    aromatic  1.306  0.020  1.306
 DJZ  C2   C7    aromatic  1.395  0.020  1.395
 DJZ  N3   C6    aromatic  1.345  0.020  1.345
 DJZ  N4   C5    aromatic  1.328  0.020  1.328
 DJZ  N4   C6    aromatic  1.334  0.020  1.334
 DJZ  C5   C7    aromatic  1.378  0.020  1.378
 DJZ  C6   N17   single    1.341  0.020  1.341
 DJZ  C8   C9    aromatic  1.393  0.020  1.393
 DJZ  C8   C13   aromatic  1.392  0.020  1.392
 DJZ  C9   C10   aromatic  1.387  0.020  1.387
 DJZ  C9   C15   single    1.498  0.020  1.498
 DJZ  C10  C11   aromatic  1.393  0.020  1.393
 DJZ  C11  C12   aromatic  1.392  0.020  1.392
 DJZ  C11  C16   single    1.427  0.020  1.427
 DJZ  C12  C13   aromatic  1.387  0.020  1.387
 DJZ  C13  C14   single    1.498  0.020  1.498
 DJZ  C16  N24   triple    1.152  0.020  1.152
 DJZ  N17  C18   single    1.446  0.020  1.446
 DJZ  C18  C19   single    1.523  0.020  1.523
 DJZ  C18  C23   single    1.526  0.020  1.526
 DJZ  C19  C20   single    1.520  0.020  1.520
 DJZ  C20  N21   single    1.451  0.020  1.451
 DJZ  N21  C22   single    1.452  0.020  1.452
 DJZ  N21  C25   single    1.445  0.020  1.445
 DJZ  C22  C23   single    1.520  0.020  1.520
 DJZ  C25  C26   single    1.507  0.020  1.507
 DJZ  C26  C27   aromatic  1.392  0.020  1.392
 DJZ  C26  C31   aromatic  1.394  0.020  1.394
 DJZ  C27  C28   aromatic  1.386  0.020  1.386
 DJZ  C28  C29   aromatic  1.387  0.020  1.387
 DJZ  C29  C30   aromatic  1.389  0.020  1.389
 DJZ  C29  S32   single    1.771  0.020  1.771
 DJZ  C30  C31   aromatic  1.384  0.020  1.384
 DJZ  S32  O33   double    1.462  0.020  1.462
 DJZ  S32  O34   double    1.462  0.020  1.462
 DJZ  S32  C35   single    1.779  0.020  1.779
 DJZ  C5   H5    single    0.930  0.020  1.080
 DJZ  C7   H7    single    0.930  0.020  1.080
 DJZ  C10  H10   single    0.930  0.020  1.080
 DJZ  C12  H12   single    0.930  0.020  1.080
 DJZ  C14  H14   single    0.970  0.020  1.090
 DJZ  C14  H14A  single    0.970  0.020  1.090
 DJZ  C14  H14B  single    0.970  0.020  1.090
 DJZ  C15  H15   single    0.970  0.020  1.090
 DJZ  C15  H15A  single    0.970  0.020  1.090
 DJZ  C15  H15B  single    0.970  0.020  1.090
 DJZ  N17  HN17  single    0.860  0.020  1.020
 DJZ  C18  H18   single    0.970  0.020  1.090
 DJZ  C19  H19   single    0.970  0.020  1.090
 DJZ  C19  H19A  single    0.970  0.020  1.090
 DJZ  C20  H20   single    0.970  0.020  1.090
 DJZ  C20  H20A  single    0.970  0.020  1.090
 DJZ  C22  H22   single    0.970  0.020  1.090
 DJZ  C22  H22A  single    0.970  0.020  1.090
 DJZ  C23  H23   single    0.970  0.020  1.090
 DJZ  C23  H23A  single    0.970  0.020  1.090
 DJZ  C25  H25   single    0.970  0.020  1.090
 DJZ  C25  H25A  single    0.970  0.020  1.090
 DJZ  C27  H27   single    0.930  0.020  1.080
 DJZ  C28  H28   single    0.930  0.020  1.080
 DJZ  C30  H30   single    0.930  0.020  1.080
 DJZ  C31  H31   single    0.930  0.020  1.080
 DJZ  C35  H35   single    0.970  0.020  1.090
 DJZ  C35  H35A  single    0.970  0.020  1.090
 DJZ  C35  H35B  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
 DJZ  C8    O1   C2    119.27  3.000
 DJZ  C7    C2   N3    123.77  3.000
 DJZ  C7    C2   O1    117.41  3.000
 DJZ  N3    C2   O1    118.82  3.000
 DJZ  C6    N3   C2    116.67  3.000
 DJZ  C6    N4   C5    116.07  3.000
 DJZ  H5    C5   C7    119.80  3.000
 DJZ  H5    C5   N4    116.19  3.000
 DJZ  C7    C5   N4    124.00  3.000
 DJZ  N17   C6   N4    118.75  3.000
 DJZ  N17   C6   N3    116.08  3.000
 DJZ  N4    C6   N3    125.16  3.000
 DJZ  H7    C7   C5    122.73  3.000
 DJZ  H7    C7   C2    122.94  3.000
 DJZ  C5    C7   C2    114.32  3.000
 DJZ  C13   C8   C9    123.45  3.000
 DJZ  C13   C8   O1    118.04  3.000
 DJZ  C9    C8   O1    118.43  3.000
 DJZ  C15   C9   C10   121.12  3.000
 DJZ  C15   C9   C8    121.28  3.000
 DJZ  C10   C9   C8    117.60  3.000
 DJZ  H10   C10  C11   120.00  3.000
 DJZ  H10   C10  C9    119.73  3.000
 DJZ  C11   C10  C9    120.28  3.000
 DJZ  C16   C11  C12   119.63  3.000
 DJZ  C16   C11  C10   119.59  3.000
 DJZ  C12   C11  C10   120.78  3.000
 DJZ  H12   C12  C13   119.73  3.000
 DJZ  H12   C12  C11   120.02  3.000
 DJZ  C13   C12  C11   120.25  3.000
 DJZ  C14   C13  C12   121.12  3.000
 DJZ  C14   C13  C8    121.24  3.000
 DJZ  C12   C13  C8    117.64  3.000
 DJZ  H14B  C14  H14A  108.07  3.000
 DJZ  H14B  C14  H14   107.36  3.000
 DJZ  H14A  C14  H14   107.47  3.000
 DJZ  H14B  C14  C13   111.96  3.000
 DJZ  H14A  C14  C13   110.64  3.000
 DJZ  H14   C14  C13   111.17  3.000
 DJZ  H15B  C15  H15A  107.52  3.000
 DJZ  H15B  C15  H15   107.47  3.000
 DJZ  H15A  C15  H15   107.97  3.000
 DJZ  H15B  C15  C9    111.17  3.000
 DJZ  H15A  C15  C9    110.65  3.000
 DJZ  H15   C15  C9    111.86  3.000
 DJZ  N24   C16  C11   180.00  3.000
 DJZ  HN17  N17  C18   118.37  3.000
 DJZ  HN17  N17  C6    116.38  3.000
 DJZ  C18   N17  C6    124.90  3.000
 DJZ  H18   C18  C23   108.42  3.000
 DJZ  H18   C18  C19   108.48  3.000
 DJZ  C23   C18  C19   109.69  3.000
 DJZ  H18   C18  N17   107.64  3.000
 DJZ  C23   C18  N17   112.73  3.000
 DJZ  C19   C18  N17   109.77  3.000
 DJZ  H19A  C19  H19   107.48  3.000
 DJZ  H19A  C19  C20   109.14  3.000
 DJZ  H19   C19  C20   109.49  3.000
 DJZ  H19A  C19  C18   109.76  3.000
 DJZ  H19   C19  C18   110.29  3.000
 DJZ  C20   C19  C18   110.62  3.000
 DJZ  H20A  C20  H20   106.74  3.000
 DJZ  H20A  C20  N21   108.76  3.000
 DJZ  H20   C20  N21   111.60  3.000
 DJZ  H20A  C20  C19   109.35  3.000
 DJZ  H20   C20  C19   109.25  3.000
 DJZ  N21   C20  C19   111.04  3.000
 DJZ  C25   N21  C22   111.69  3.000
 DJZ  C25   N21  C20   112.04  3.000
 DJZ  C22   N21  C20   111.24  3.000
 DJZ  H22A  C22  H22   106.61  3.000
 DJZ  H22A  C22  C23   109.49  3.000
 DJZ  H22   C22  C23   109.43  3.000
 DJZ  H22A  C22  N21   109.12  3.000
 DJZ  H22   C22  N21   110.94  3.000
 DJZ  C23   C22  N21   111.14  3.000
 DJZ  H23A  C23  H23   107.64  3.000
 DJZ  H23A  C23  C22   109.55  3.000
 DJZ  H23   C23  C22   109.57  3.000
 DJZ  H23A  C23  C18   110.12  3.000
 DJZ  H23   C23  C18   109.41  3.000
 DJZ  C22   C23  C18   110.51  3.000
 DJZ  H25A  C25  H25   106.04  3.000
 DJZ  H25A  C25  C26   107.95  3.000
 DJZ  H25   C25  C26   109.42  3.000
 DJZ  H25A  C25  N21   108.23  3.000
 DJZ  H25   C25  N21   112.51  3.000
 DJZ  C26   C25  N21   112.39  3.000
 DJZ  C31   C26  C27   118.98  3.000
 DJZ  C31   C26  C25   120.34  3.000
 DJZ  C27   C26  C25   120.66  3.000
 DJZ  H27   C27  C28   119.21  3.000
 DJZ  H27   C27  C26   119.83  3.000
 DJZ  C28   C27  C26   120.96  3.000
 DJZ  H28   C28  C29   121.13  3.000
 DJZ  H28   C28  C27   119.87  3.000
 DJZ  C29   C28  C27   119.00  3.000
 DJZ  S32   C29  C30   119.54  3.000
 DJZ  S32   C29  C28   119.35  3.000
 DJZ  C30   C29  C28   121.11  3.000
 DJZ  H30   C30  C31   119.90  3.000
 DJZ  H30   C30  C29   120.98  3.000
 DJZ  C31   C30  C29   119.12  3.000
 DJZ  H31   C31  C30   119.78  3.000
 DJZ  H31   C31  C26   119.38  3.000
 DJZ  C30   C31  C26   120.84  3.000
 DJZ  C35   S32  O34   108.26  3.000
 DJZ  C35   S32  O33   108.28  3.000
 DJZ  O34   S32  O33   118.54  3.000
 DJZ  C35   S32  C29   103.89  3.000
 DJZ  O34   S32  C29   108.49  3.000
 DJZ  O33   S32  C29   108.41  3.000
 DJZ  H35B  C35  H35A  110.04  3.000
 DJZ  H35B  C35  H35   110.38  3.000
 DJZ  H35A  C35  H35   110.14  3.000
 DJZ  H35B  C35  S32   109.46  3.000
 DJZ  H35A  C35  S32   107.43  3.000
 DJZ  H35   C35  S32   109.34  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
 DJZ  CONST_01  N4    C6   N3   C2      0.00   0.0  0
 DJZ  CONST_02  N4    C5   C7   C2      0.00   0.0  0
 DJZ  CONST_03  C5    C7   C2   N3      0.00   0.0  0
 DJZ  CONST_04  C5    N4   C6   N3      0.00   0.0  0
 DJZ  CONST_05  C7    C2   N3   C6      0.00   0.0  0
 DJZ  CONST_06  C7    C5   N4   C6      0.00   0.0  0
 DJZ  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 DJZ  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 DJZ  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 DJZ  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 DJZ  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 DJZ  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 DJZ  CONST_13  C29   C28  C27  C26     0.00   0.0  0
 DJZ  CONST_14  C29   C30  C31  C26     0.00   0.0  0
 DJZ  CONST_15  C30   C31  C26  C27     0.00   0.0  0
 DJZ  CONST_16  C30   C29  C28  C27     0.00   0.0  0
 DJZ  CONST_17  C31   C26  C27  C28     0.00   0.0  0
 DJZ  CONST_18  C31   C30  C29  C28     0.00   0.0  0
 DJZ  CONST_19  C6    N3   C2   O1    180.00   0.0  0
 DJZ  CONST_20  C5    C7   C2   O1    180.00   0.0  0
 DJZ  CONST_21  C10   C9   C8   O1    180.00   0.0  0
 DJZ  CONST_22  C12   C13  C8   O1    180.00   0.0  0
 DJZ  CONST_23  N17   C6   N3   C2    180.00   0.0  0
 DJZ  CONST_24  N17   C6   N4   C5    180.00   0.0  0
 DJZ  CONST_25  C14   C13  C8   C9    180.00   0.0  0
 DJZ  CONST_26  C16   C11  C10  C9    180.00   0.0  0
 DJZ  CONST_27  C15   C9   C10  C11   180.00   0.0  0
 DJZ  CONST_28  C14   C13  C12  C11   180.00   0.0  0
 DJZ  CONST_29  C15   C9   C8   C13   180.00   0.0  0
 DJZ  CONST_30  C16   C11  C12  C13   180.00   0.0  0
 DJZ  CONST_31  C28   C27  C26  C25   180.00   0.0  0
 DJZ  CONST_32  C30   C31  C26  C25   180.00   0.0  0
 DJZ  CONST_33  S32   C29  C28  C27   180.00   0.0  0
 DJZ  CONST_34  S32   C29  C30  C31   180.00   0.0  0
 DJZ  CONST_35  C18   N17  C6   N3    180.00   0.0  0
 DJZ  CONST_36  C18   N17  C6   N4      0.00   0.0  0
 DJZ  CONST_37  H5    C5   C7   C2    180.00   0.0  0
 DJZ  CONST_38  H7    C7   C2   N3    180.00   0.0  0
 DJZ  CONST_39  H10   C10  C9   C8    180.00   0.0  0
 DJZ  CONST_40  H12   C12  C13  C8    180.00   0.0  0
 DJZ  CONST_41  H28   C28  C27  C26   180.00   0.0  0
 DJZ  CONST_42  H30   C30  C31  C26   180.00   0.0  0
 DJZ  CONST_43  H31   C31  C26  C27   180.00   0.0  0
 DJZ  CONST_44  H27   C27  C28  C29   180.00   0.0  0
 DJZ  CONST_45  HN17  N17  C6   N3      0.00   0.0  0
 DJZ  Var_01    N21   C20  C19  C18   -57.00  30.0  1
 DJZ  Var_02    N21   C22  C23  C18    56.79  30.0  1
 DJZ  Var_03    C22   N21  C20  C19    59.79  30.0  1
 DJZ  Var_04    C23   C22  N21  C20   -59.78  30.0  1
 DJZ  Var_05    C9    C8   O1   C2     88.38  30.0  2
 DJZ  Var_06    C26   C25  N21  C20   162.91  30.0  3
 DJZ  Var_07    C27   C26  C25  N21   141.56  30.0  2
 DJZ  Var_08    O33   S32  C29  C28  -158.29  30.0  2
 DJZ  Var_09    H15   C15  C9   C8     52.16  30.0  2
 DJZ  Var_10    H14   C14  C13  C8     68.32  30.0  2
 DJZ  Var_11    H35   C35  S32  C29    61.04  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
 DJZ  chir_01  C18  N17  C19  C23  negativ

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
 DJZ  plan-1  O1    0.020
 DJZ  plan-1  C2    0.020
 DJZ  plan-1  N3    0.020
 DJZ  plan-1  N4    0.020
 DJZ  plan-1  C5    0.020
 DJZ  plan-1  C6    0.020
 DJZ  plan-1  C7    0.020
 DJZ  plan-1  N17   0.020
 DJZ  plan-1  H5    0.020
 DJZ  plan-1  H7    0.020
 DJZ  plan-2  O1    0.020
 DJZ  plan-2  C8    0.020
 DJZ  plan-2  C9    0.020
 DJZ  plan-2  C10   0.020
 DJZ  plan-2  C11   0.020
 DJZ  plan-2  C12   0.020
 DJZ  plan-2  C13   0.020
 DJZ  plan-2  C14   0.020
 DJZ  plan-2  C15   0.020
 DJZ  plan-2  C16   0.020
 DJZ  plan-2  N24   0.020
 DJZ  plan-2  H10   0.020
 DJZ  plan-2  H12   0.020
 DJZ  plan-3  C25   0.020
 DJZ  plan-3  C26   0.020
 DJZ  plan-3  C27   0.020
 DJZ  plan-3  C28   0.020
 DJZ  plan-3  C29   0.020
 DJZ  plan-3  C30   0.020
 DJZ  plan-3  C31   0.020
 DJZ  plan-3  S32   0.020
 DJZ  plan-3  H27   0.020
 DJZ  plan-3  H28   0.020
 DJZ  plan-3  H30   0.020
 DJZ  plan-3  H31   0.020
 DJZ  plan-4  C6    0.020
 DJZ  plan-4  N17   0.020
 DJZ  plan-4  C18   0.020
 DJZ  plan-4  HN17  0.020

