# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:36:07 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CN(C(=O)CCC(=O)N1CCC[C@H](C1)C(O)=O)c2ccc(Cl)cc2[C@H](O)c3ccccc3Cl
#
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
 D99  D99  '(3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid'  ligand  71  37  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_D99
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
 D99  C1    C   CR6   0   0.269   2.2772   0.9668  -0.5399
 D99  N1    N   NT    0  -0.592   1.0364   1.1052   0.1419
 D99  O1    O   OH1   0  -0.642   3.7293   0.0814   2.3322
 D99  CL1   CL  CL    0  -0.113   1.6326  -2.5532  -0.5186
 D99  C2    C   CR16  0  -0.263   2.4768   1.6496  -1.7347
 D99  N2    N   NT    0  -0.461  -4.8115  -0.8441  -0.1203
 D99  O2    O   O     0  -0.474   0.0073   0.0188  -1.5442
 D99  CL2   CL  CL    0  -0.125   6.1914   0.6422  -2.7428
 D99  C3    C   CR16  0  -0.237   3.6708   1.5590  -2.4257
 D99  O3    O   O     0  -0.500  -3.8908   0.5570   1.3870
 D99  C4    C   CR6   0  -0.025   4.6809   0.7667  -1.9042
 D99  O4    O   O     0  -0.434  -9.4483  -0.1655  -0.3333
 D99  C5    C   CR16  0  -0.254   4.4978   0.0651  -0.7277
 D99  O5    O   OH1   0  -0.595  -8.3783   0.8640   1.3272
 D99  C6    C   CR6   0   0.093   3.2897   0.1451  -0.0391
 D99  C7    C   CH1   0  -0.085   3.1512  -0.6268   1.2620
 D99  C8    C   CR6   0   0.179   3.7060  -2.0345   1.1397
 D99  C9    C   CR6   0  -0.107   3.0739  -2.9869   0.3432
 D99  C10   C   CR16  0  -0.203   3.5579  -4.2788   0.2165
 D99  C11   C   CR16  0  -0.276   4.7075  -4.6444   0.9015
 D99  C12   C   CR16  0  -0.229   5.3529  -3.7183   1.7058
 D99  C13   C   CR16  0  -0.333   4.8497  -2.4301   1.8250
 D99  C14   C   C     0   0.578  -0.0650   0.5454  -0.4482
 D99  C15   C   CH2   0  -0.609  -1.3633   0.5686   0.3324
 D99  C16   C   CH2   0  -0.598  -2.4690  -0.1790  -0.3901
 D99  C17   C   C     0   0.585  -3.7801  -0.1154   0.3699
 D99  C18   C   CH2   0  -0.304  -6.1276  -0.7281   0.4738
 D99  C19   C   CH1   0  -0.397  -7.0492   0.0868  -0.4507
 D99  C20   C   CH2   0  -0.431  -7.0995  -0.5474  -1.8372
 D99  C21   C   CH2   0  -0.435  -5.6935  -0.7450  -2.3934
 D99  C22   C   CH2   0  -0.328  -4.8215  -1.5144  -1.4103
 D99  C23   C   C     0   0.568  -8.4225   0.2325   0.1587
 D99  C24   C   CH2   0  -0.314   1.0049   1.8479   1.4002
 D99  C25   C   CT    0  -0.094   1.0844   3.3856   1.3135
 D99  C26   C   CH3   0  -0.657   0.0637   3.9550   0.3314
 D99  C27   C   CH3   0  -0.644   0.7722   3.8959   2.7235
 D99  C28   C   CH3   0  -0.651   2.4904   3.8577   0.9315
 D99  HO1   H   HOH1  0   0.458   4.5711   0.4601   2.0558
 D99  H2    H   HCR6  0   0.275   1.6895   2.2784  -2.1288
 D99  H3    H   HCR6  0   0.284   3.8096   2.1006  -3.3511
 D99  H5    H   HCR6  0   0.282   5.2908  -0.5733  -0.3579
 D99  H7    H   HCH1  0   0.272   2.0893  -0.7179   1.5051
 D99  H10   H   HCR6  0   0.280   3.0414  -4.9925  -0.4108
 D99  H11   H   HCR6  0   0.268   5.0888  -5.6521   0.8059
 D99  H12   H   HCR6  0   0.263   6.2480  -3.9957   2.2463
 D99  H13   H   HCR6  0   0.259   5.3572  -1.7259   2.4700
 D99  H15   H   HCH2  0   0.278  -1.1958   0.1213   1.3152
 D99  H15A  H   HCH2  0   0.280  -1.6646   1.6000   0.5242
 D99  H16   H   HCH2  0   0.277  -2.6182   0.2356  -1.3905
 D99  H16A  H   HCH2  0   0.276  -2.1775  -1.2210  -0.5375
 D99  H18   H   HCH2  0   0.255  -6.5396  -1.7335   0.6085
 D99  H18A  H   HCH2  0   0.277  -6.0388  -0.2717   1.4545
 D99  H19   H   HCH1  0   0.287  -6.6256   1.0961  -0.5287
 D99  H20   H   HCH2  0   0.229  -7.6018  -1.5174  -1.7737
 D99  H20A  H   HCH2  0   0.251  -7.6888   0.0699  -2.5170
 D99  H21   H   HCH2  0   0.246  -5.7391  -1.2876  -3.3396
 D99  H21A  H   HCH2  0   0.230  -5.2286   0.2236  -2.6020
 D99  H22   H   HCH2  0   0.277  -3.8128  -1.6320  -1.7952
 D99  H22A  H   HCH2  0   0.249  -5.2214  -2.5232  -1.2667
 D99  H24   H   HCH2  0   0.266   0.0930   1.5750   1.9268
 D99  H24A  H   HCH2  0   0.273   1.8240   1.5014   2.0314
 D99  H26   H   HCH3  0   0.227  -0.9567   3.6619   0.5875
 D99  H26A  H   HCH3  0   0.237   0.1013   5.0461   0.3413
 D99  H26B  H   HCH3  0   0.229   0.2558   3.6358  -0.6947
 D99  H27   H   HCH3  0   0.227   1.4660   3.4817   3.4589
 D99  H27A  H   HCH3  0   0.232   0.8558   4.9832   2.7686
 D99  H27B  H   HCH3  0   0.227  -0.2403   3.6281   3.0335
 D99  H28   H   HCH3  0   0.238   2.7452   3.6260  -0.1012
 D99  H28A  H   HCH3  0   0.229   2.5693   4.9404   1.0495
 D99  H28B  H   HCH3  0   0.222   3.2489   3.3979   1.5693
 D99  HO5   H   HOH1  0   0.481  -9.2697   0.9377   1.7001

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
 D99  C1   N1    single    1.423  0.020  1.423
 D99  C1   C2    aromatic  1.391  0.020  1.391
 D99  C1   C6    aromatic  1.397  0.020  1.397
 D99  N1   C14   single    1.369  0.020  1.369
 D99  N1   C24   single    1.461  0.020  1.461
 D99  O1   C7    single    1.407  0.020  1.407
 D99  CL1  C9    single    1.734  0.020  1.734
 D99  C2   C3    aromatic  1.383  0.020  1.383
 D99  N2   C17   single    1.355  0.020  1.355
 D99  N2   C18   single    1.449  0.020  1.449
 D99  N2   C22   single    1.454  0.020  1.454
 D99  O2   C14   double    1.218  0.020  1.218
 D99  CL2  C4    single    1.732  0.020  1.732
 D99  C3   C4    aromatic  1.386  0.020  1.386
 D99  O3   C17   double    1.224  0.020  1.224
 D99  C4   C5    aromatic  1.382  0.020  1.382
 D99  O4   C23   double    1.205  0.020  1.205
 D99  C5   C6    aromatic  1.393  0.020  1.393
 D99  O5   C23   single    1.329  0.020  1.329
 D99  C6   C7    single    1.519  0.020  1.519
 D99  C7   C8    single    1.518  0.020  1.518
 D99  C8   C9    aromatic  1.393  0.020  1.393
 D99  C8   C13   aromatic  1.391  0.020  1.391
 D99  C9   C10   aromatic  1.385  0.020  1.385
 D99  C10  C11   aromatic  1.387  0.020  1.387
 D99  C11  C12   aromatic  1.386  0.020  1.386
 D99  C12  C13   aromatic  1.388  0.020  1.388
 D99  C14  C15   single    1.515  0.020  1.515
 D99  C15  C16   single    1.518  0.020  1.518
 D99  C16  C17   single    1.517  0.020  1.517
 D99  C18  C19   single    1.539  0.020  1.539
 D99  C19  C20   single    1.526  0.020  1.526
 D99  C19  C23   single    1.509  0.020  1.509
 D99  C20  C21   single    1.525  0.020  1.525
 D99  C21  C22   single    1.523  0.020  1.523
 D99  C24  C25   single    1.542  0.020  1.542
 D99  C25  C26   single    1.527  0.020  1.527
 D99  C25  C27   single    1.532  0.020  1.532
 D99  C25  C28   single    1.532  0.020  1.532
 D99  O1   HO1   single    0.850  0.020  0.980
 D99  C2   H2    single    0.930  0.020  1.080
 D99  C3   H3    single    0.930  0.020  1.080
 D99  C5   H5    single    0.930  0.020  1.080
 D99  C7   H7    single    0.970  0.020  1.090
 D99  C10  H10   single    0.930  0.020  1.080
 D99  C11  H11   single    0.930  0.020  1.080
 D99  C12  H12   single    0.930  0.020  1.080
 D99  C13  H13   single    0.930  0.020  1.080
 D99  C15  H15   single    0.970  0.020  1.090
 D99  C15  H15A  single    0.970  0.020  1.090
 D99  C16  H16   single    0.970  0.020  1.090
 D99  C16  H16A  single    0.970  0.020  1.090
 D99  C18  H18   single    0.970  0.020  1.090
 D99  C18  H18A  single    0.970  0.020  1.090
 D99  C19  H19   single    0.970  0.020  1.090
 D99  C20  H20   single    0.970  0.020  1.090
 D99  C20  H20A  single    0.970  0.020  1.090
 D99  C21  H21   single    0.970  0.020  1.090
 D99  C21  H21A  single    0.970  0.020  1.090
 D99  C22  H22   single    0.970  0.020  1.090
 D99  C22  H22A  single    0.970  0.020  1.090
 D99  C24  H24   single    0.970  0.020  1.090
 D99  C24  H24A  single    0.970  0.020  1.090
 D99  C26  H26   single    0.970  0.020  1.090
 D99  C26  H26A  single    0.970  0.020  1.090
 D99  C26  H26B  single    0.970  0.020  1.090
 D99  C27  H27   single    0.970  0.020  1.090
 D99  C27  H27A  single    0.970  0.020  1.090
 D99  C27  H27B  single    0.970  0.020  1.090
 D99  C28  H28   single    0.970  0.020  1.090
 D99  C28  H28A  single    0.970  0.020  1.090
 D99  C28  H28B  single    0.970  0.020  1.090
 D99  O5   HO5   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
 D99  C6    C1   C2    119.53  3.000
 D99  C6    C1   N1    121.18  3.000
 D99  C2    C1   N1    119.29  3.000
 D99  C24   N1   C14   124.16  3.000
 D99  C24   N1   C1    118.74  3.000
 D99  C14   N1   C1    117.08  3.000
 D99  HO1   O1   C7    109.78  3.000
 D99  H2    C2   C3    118.98  3.000
 D99  H2    C2   C1    119.60  3.000
 D99  C3    C2   C1    121.42  3.000
 D99  C22   N2   C18   113.24  3.000
 D99  C22   N2   C17   125.06  3.000
 D99  C18   N2   C17   120.01  3.000
 D99  H3    C3   C4    121.00  3.000
 D99  H3    C3   C2    120.39  3.000
 D99  C4    C3   C2    118.61  3.000
 D99  C5    C4   C3    120.94  3.000
 D99  C5    C4   CL2   119.42  3.000
 D99  C3    C4   CL2   119.64  3.000
 D99  H5    C5   C6    120.00  3.000
 D99  H5    C5   C4    119.53  3.000
 D99  C6    C5   C4    120.44  3.000
 D99  HO5   O5   C23   110.12  3.000
 D99  C7    C6   C5    118.25  3.000
 D99  C7    C6   C1    122.67  3.000
 D99  C5    C6   C1    119.03  3.000
 D99  H7    C7   C8    107.19  3.000
 D99  H7    C7   C6    108.75  3.000
 D99  C8    C7   C6    111.64  3.000
 D99  H7    C7   O1    105.78  3.000
 D99  C8    C7   O1    112.19  3.000
 D99  C6    C7   O1    110.98  3.000
 D99  C13   C8   C9    117.42  3.000
 D99  C13   C8   C7    121.64  3.000
 D99  C9    C8   C7    120.94  3.000
 D99  C10   C9   C8    122.09  3.000
 D99  C10   C9   CL1   118.56  3.000
 D99  C8    C9   CL1   119.36  3.000
 D99  H10   C10  C11   120.55  3.000
 D99  H10   C10  C9    120.11  3.000
 D99  C11   C10  C9    119.35  3.000
 D99  H11   C11  C12   120.63  3.000
 D99  H11   C11  C10   119.61  3.000
 D99  C12   C11  C10   119.76  3.000
 D99  H12   C12  C13   119.67  3.000
 D99  H12   C12  C11   120.26  3.000
 D99  C13   C12  C11   120.07  3.000
 D99  H13   C13  C12   119.03  3.000
 D99  H13   C13  C8    119.65  3.000
 D99  C12   C13  C8    121.32  3.000
 D99  C15   C14  O2    121.40  3.000
 D99  C15   C14  N1    117.45  3.000
 D99  O2    C14  N1    121.12  3.000
 D99  H15A  C15  H15   105.73  3.000
 D99  H15A  C15  C16   110.36  3.000
 D99  H15   C15  C16   109.77  3.000
 D99  H15A  C15  C14   109.97  3.000
 D99  H15   C15  C14   109.01  3.000
 D99  C16   C15  C14   111.80  3.000
 D99  H16A  C16  H16   105.95  3.000
 D99  H16A  C16  C17   109.78  3.000
 D99  H16   C16  C17   108.95  3.000
 D99  H16A  C16  C15   109.87  3.000
 D99  H16   C16  C15   110.38  3.000
 D99  C17   C16  C15   111.75  3.000
 D99  C16   C17  O3    121.16  3.000
 D99  C16   C17  N2    117.02  3.000
 D99  O3    C17  N2    121.82  3.000
 D99  H18A  C18  H18   107.80  3.000
 D99  H18A  C18  C19   111.66  3.000
 D99  H18   C18  C19   109.56  3.000
 D99  H18A  C18  N2    109.27  3.000
 D99  H18   C18  N2    108.59  3.000
 D99  C19   C18  N2    109.88  3.000
 D99  H19   C19  C23   106.92  3.000
 D99  H19   C19  C20   109.30  3.000
 D99  C23   C19  C20   112.15  3.000
 D99  H19   C19  C18   107.37  3.000
 D99  C23   C19  C18   110.70  3.000
 D99  C20   C19  C18   110.22  3.000
 D99  H20A  C20  H20   106.85  3.000
 D99  H20A  C20  C21   110.12  3.000
 D99  H20   C20  C21   109.24  3.000
 D99  H20A  C20  C19   110.42  3.000
 D99  H20   C20  C19   109.33  3.000
 D99  C21   C20  C19   110.79  3.000
 D99  H21A  C21  H21   107.01  3.000
 D99  H21A  C21  C22   109.09  3.000
 D99  H21   C21  C22   109.41  3.000
 D99  H21A  C21  C20   110.27  3.000
 D99  H21   C21  C20   110.00  3.000
 D99  C22   C21  C20   110.97  3.000
 D99  H22A  C22  H22   106.62  3.000
 D99  H22A  C22  C21   109.95  3.000
 D99  H22   C22  C21   110.96  3.000
 D99  H22A  C22  N2    108.12  3.000
 D99  H22   C22  N2    110.98  3.000
 D99  C21   C22  N2    110.11  3.000
 D99  C19   C23  O5    111.76  3.000
 D99  C19   C23  O4    125.28  3.000
 D99  O5    C23  O4    122.96  3.000
 D99  H24A  C24  H24   105.64  3.000
 D99  H24A  C24  C25   108.10  3.000
 D99  H24   C24  C25   108.70  3.000
 D99  H24A  C24  N1    108.70  3.000
 D99  H24   C24  N1    107.90  3.000
 D99  C25   C24  N1    117.21  3.000
 D99  C28   C25  C27   108.30  3.000
 D99  C28   C25  C26   109.78  3.000
 D99  C27   C25  C26   109.37  3.000
 D99  C28   C25  C24   111.64  3.000
 D99  C27   C25  C24   105.66  3.000
 D99  C26   C25  C24   111.94  3.000
 D99  H26B  C26  H26A  107.14  3.000
 D99  H26B  C26  H26   107.83  3.000
 D99  H26A  C26  H26   107.35  3.000
 D99  H26B  C26  C25   112.21  3.000
 D99  H26A  C26  C25   110.12  3.000
 D99  H26   C26  C25   111.95  3.000
 D99  H27B  C27  H27A  107.67  3.000
 D99  H27B  C27  H27   107.74  3.000
 D99  H27A  C27  H27   107.53  3.000
 D99  H27B  C27  C25   111.63  3.000
 D99  H27A  C27  C25   110.75  3.000
 D99  H27   C27  C25   111.34  3.000
 D99  H28B  C28  H28A  107.70  3.000
 D99  H28B  C28  H28   107.56  3.000
 D99  H28A  C28  H28   107.26  3.000
 D99  H28B  C28  C25   111.22  3.000
 D99  H28A  C28  C25   110.18  3.000
 D99  H28   C28  C25   112.70  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
 D99  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 D99  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 D99  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 D99  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 D99  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 D99  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 D99  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 D99  CONST_08  C11  C12  C13  C8      0.00   0.0  0
 D99  CONST_09  C12  C13  C8   C9      0.00   0.0  0
 D99  CONST_10  C12  C11  C10  C9      0.00   0.0  0
 D99  CONST_11  C13  C8   C9   C10     0.00   0.0  0
 D99  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 D99  CONST_13  C3   C2   C1   N1    180.00   0.0  0
 D99  CONST_14  C5   C6   C1   N1    180.00   0.0  0
 D99  CONST_15  C13  C8   C9   CL1   180.00   0.0  0
 D99  CONST_16  C11  C10  C9   CL1   180.00   0.0  0
 D99  CONST_17  C7   C6   C1   C2    180.00   0.0  0
 D99  CONST_18  CL2  C4   C3   C2    180.00   0.0  0
 D99  CONST_19  C6   C5   C4   CL2   180.00   0.0  0
 D99  CONST_20  C7   C6   C5   C4    180.00   0.0  0
 D99  CONST_21  C10  C9   C8   C7    180.00   0.0  0
 D99  CONST_22  C12  C13  C8   C7    180.00   0.0  0
 D99  CONST_23  H3   C3   C2   C1    180.00   0.0  0
 D99  CONST_24  H5   C5   C6   C1    180.00   0.0  0
 D99  CONST_25  H2   C2   C3   C4    180.00   0.0  0
 D99  CONST_26  H10  C10  C9   C8    180.00   0.0  0
 D99  CONST_27  H12  C12  C13  C8    180.00   0.0  0
 D99  CONST_28  H13  C13  C8   C9    180.00   0.0  0
 D99  CONST_29  H11  C11  C10  C9    180.00   0.0  0
 D99  CONST_30  C18  N2   C17  O3      0.00   0.0  0
 D99  CONST_31  C22  N2   C17  O3    180.00   0.0  0
 D99  CONST_32  C18  N2   C17  C16   180.00   0.0  0
 D99  CONST_33  C22  N2   C17  C16     0.00   0.0  0
 D99  CONST_38  O2   C14  N1   C1      0.00   0.0  0
 D99  CONST_39  C15  C14  N1   C1    180.00   0.0  0
 D99  CONST_40  HO5  O5   C23  C19   180.00   0.0  0
 D99  CONST_41  C24  N1   C14  O2    180.00   0.0  0
 D99  CONST_42  C24  N1   C14  C15     0.00   0.0  0
 D99  Var_01    C20  C21  C22  N2    -55.22  30.0  1
 D99  Var_02    C21  C22  N2   C18    59.99  30.0  1
 D99  Var_03    C22  N2   C18  C19   -60.36  30.0  1
 D99  Var_04    C22  C21  C20  C19    53.22  30.0  1
 D99  Var_05    C25  C24  N1   C1     75.54  30.0  3
 D99  Var_06    C15  C16  C17  N2   -174.46  30.0  1
 D99  Var_07    C16  C15  C14  N1   -175.50  30.0  3
 D99  Var_08    C26  C25  C24  N1     50.86  30.0  3
 D99  Var_09    C17  C16  C15  C14  -178.09  30.0  3
 D99  Var_10    H26  C26  C25  C24    57.00  30.0  3
 D99  Var_11    H27  C27  C25  C24    57.54  30.0  3
 D99  Var_12    H28  C28  C25  C24    70.30  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
 D99  chir_01  C7   O1   C6   C8   negativ
 D99  chir_02  C19  C18  C20  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
 D99  plan-1  C1   0.020
 D99  plan-1  N1   0.020
 D99  plan-1  C2   0.020
 D99  plan-1  CL2  0.020
 D99  plan-1  C3   0.020
 D99  plan-1  C4   0.020
 D99  plan-1  C5   0.020
 D99  plan-1  C6   0.020
 D99  plan-1  C7   0.020
 D99  plan-1  H2   0.020
 D99  plan-1  H3   0.020
 D99  plan-1  H5   0.020
 D99  plan-2  CL1  0.020
 D99  plan-2  C7   0.020
 D99  plan-2  C8   0.020
 D99  plan-2  C9   0.020
 D99  plan-2  C10  0.020
 D99  plan-2  C11  0.020
 D99  plan-2  C12  0.020
 D99  plan-2  C13  0.020
 D99  plan-2  H10  0.020
 D99  plan-2  H11  0.020
 D99  plan-2  H12  0.020
 D99  plan-2  H13  0.020
 D99  plan-3  N2   0.020
 D99  plan-3  O3   0.020
 D99  plan-3  C16  0.020
 D99  plan-3  C17  0.020
 D99  plan-3  C18  0.020
 D99  plan-3  C22  0.020
 D99  plan-4  C1   0.020
 D99  plan-4  N1   0.020
 D99  plan-4  O2   0.020
 D99  plan-4  C14  0.020
 D99  plan-4  C15  0.020
 D99  plan-4  C24  0.020
 D99  plan-5  O4   0.020
 D99  plan-5  O5   0.020
 D99  plan-5  C19  0.020
 D99  plan-5  C23  0.020
 D99  plan-5  HO5  0.020

