# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 08:39:29 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5
#
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
 PKG  PKG  '(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid'  ligand  62  35  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PKG
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
 PKG  C14  C  CR6    0   0.056  -1.5360  -1.4799  -1.4894
 PKG  C11  C  CR6    0   0.178   0.4461   0.3054  -0.5796
 PKG  C7   C  CH3    0  -0.749   2.2431  -0.6483   2.0259
 PKG  C13  C  CR6    0   0.062  -1.6826  -0.8246  -0.2701
 PKG  N1   N  NR5    0  -0.383   6.4522  -1.2964   0.1450
 PKG  N2   N  N      0  -0.068   6.2346  -1.9891   1.2565
 PKG  N    N  N      0  -0.331   5.0616  -1.7443   1.7018
 PKG  CA   C  CR56   0   0.105   4.4627  -0.8445   0.8659
 PKG  O    O  O      0  -0.486  -5.9287  -1.7349  -1.1425
 PKG  CB   C  CR6    0   0.029   3.1847  -0.2667   0.9259
 PKG  CG   C  CR6    0   0.099   2.8650   0.6359  -0.0825
 PKG  CD1  C  CH1    0  -0.404   1.4946   1.2852  -0.0939
 PKG  CD2  C  CR16   0  -0.332   3.8036   0.9229  -1.1033
 PKG  CE1  C  CH2    0  -0.567   1.4083   2.5909  -0.8865
 PKG  CZ   C  C      0   0.422   0.1026   3.3692  -0.6321
 PKG  OH   O  OC    -1  -0.617  -0.4098   3.9393  -1.6160
 PKG  C12  C  CR16   0  -0.349  -0.6958   0.0570   0.1664
 PKG  C15  C  CR16   0  -0.287  -0.3914  -1.2266  -2.2450
 PKG  C16  C  CR16   0  -0.303   0.5854  -0.3539  -1.8010
 PKG  C17  C  CH2    0  -0.492  -2.5832  -2.4456  -1.9758
 PKG  C18  C  CH2    0  -0.339  -3.4601  -2.9125  -0.8271
 PKG  C19  C  CH2    0  -0.340  -2.8811  -1.0583   0.6211
 PKG  C2   C  CR56   0   0.387   5.3667  -0.5428  -0.1521
 PKG  C21  C  CR6    0  -0.075  -5.6569  -0.1802   0.6034
 PKG  C22  C  CR16   0  -0.272  -6.2495   0.9423   0.0322
 PKG  C23  C  CR16   0  -0.246  -6.7659   1.9443   0.8407
 PKG  C24  C  CR16   0  -0.252  -6.7237   1.8164   2.2234
 PKG  C25  C  CR16   0  -0.244  -6.1565   0.6859   2.7965
 PKG  C26  C  CR16   0  -0.256  -5.6177  -0.3063   1.9899
 PKG  C28  C  CH3    0  -0.667   8.5976  -0.1339  -0.2158
 PKG  C3   C  CR16   0  -0.303   5.0558   0.3548  -1.1716
 PKG  N4   N  NT     0  -0.456  -3.9380  -1.7691  -0.0700
 PKG  O2   O  O      0  -0.605  -0.3158   3.4029   0.5428
 PKG  H1   H  HCH3   0   0.249   1.7646   0.2233   2.4730
 PKG  H2   H  HCH3   0   0.256   1.4406  -1.2862   1.6500
 PKG  H3   H  HCH3   0   0.258   2.7580  -1.1934   2.8142
 PKG  H4   H  HCH1   0   0.252   1.2416   1.5427   0.9372
 PKG  H5   H  HCR6   0   0.260   3.5299   1.6282  -1.8765
 PKG  H6   H  HCH2   0   0.237   2.2428   3.2405  -0.5941
 PKG  H7   H  HCH2   0   0.212   1.5193   2.4088  -1.9575
 PKG  H9   H  HCR6   0   0.236  -0.8227   0.5643   1.1167
 PKG  H10  H  HCR6   0   0.243  -0.2614  -1.7327  -3.1950
 PKG  H11  H  HCR6   0   0.243   1.4677  -0.1962  -2.4111
 PKG  H12  H  HCH2   0   0.253  -3.2064  -1.9721  -2.7405
 PKG  H13  H  HCH2   0   0.254  -2.1093  -3.3072  -2.4510
 PKG  H14  H  HCH2   0   0.268  -4.3029  -3.4986  -1.1834
 PKG  H15  H  HCH2   0   0.258  -2.8832  -3.5443  -0.1458
 PKG  H16  H  HCH2   0   0.265  -2.5725  -1.6255   1.5063
 PKG  H17  H  HCH2   0   0.282  -3.2483  -0.0984   0.9779
 PKG  H18  H  HCR6   0   0.261  -6.2951   1.0420  -1.0448
 PKG  H19  H  HCR6   0   0.262  -7.2077   2.8234   0.3906
 PKG  H20  H  HCR6   0   0.262  -7.1353   2.5953   2.8520
 PKG  H21  H  HCR6   0   0.262  -6.1318   0.5750   3.8727
 PKG  H22  H  HCR6   0   0.266  -5.1779  -1.1853   2.4452
 PKG  H23  H  HCH2   0   0.277   8.2202  -2.2643  -0.2162
 PKG  H24  H  HCH2   0   0.265   7.5469  -1.4211  -1.6010
 PKG  H25  H  HCH3   0   0.240   8.7958  -0.0610   0.8530
 PKG  H26  H  HCH3   0   0.247   9.5520  -0.2256  -0.7331
 PKG  H27  H  HCH3   0   0.238   8.1279   0.7930  -0.5447
 PKG  H28  H  HCR6   0   0.274   5.7469   0.5999  -1.9667
 PKG  C20  C  C      0   0.523  -5.1785  -1.2824  -0.2877
 PKG  C27  C  CH2    0  -0.318   7.7338  -1.3428  -0.5298

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
 PKG  N2   N    aromatic  1.278  0.020  1.278
 PKG  N2   N1   aromatic  1.328  0.020  1.328
 PKG  C27  C28  single    1.519  0.020  1.519
 PKG  C27  N1   single    1.449  0.020  1.449
 PKG  N    CA   aromatic  1.366  0.020  1.366
 PKG  N1   C2   aromatic  1.355  0.020  1.355
 PKG  CA   C2   aromatic  1.394  0.020  1.394
 PKG  CA   CB   aromatic  1.404  0.020  1.404
 PKG  C2   C3   aromatic  1.393  0.020  1.393
 PKG  C24  C25  aromatic  1.389  0.020  1.389
 PKG  C24  C23  aromatic  1.389  0.020  1.389
 PKG  C25  C26  aromatic  1.388  0.020  1.388
 PKG  C23  C22  aromatic  1.387  0.020  1.387
 PKG  C7   CB   single    1.497  0.020  1.497
 PKG  CB   CG   aromatic  1.391  0.020  1.391
 PKG  C3   CD2  aromatic  1.377  0.020  1.377
 PKG  C26  C21  aromatic  1.393  0.020  1.393
 PKG  C22  C21  aromatic  1.392  0.020  1.392
 PKG  C21  C20  single    1.496  0.020  1.496
 PKG  CG   CD2  aromatic  1.416  0.020  1.416
 PKG  CG   CD1  single    1.516  0.020  1.516
 PKG  O2   CZ   deloc     1.248  0.020  1.248
 PKG  O    C20  double    1.224  0.020  1.224
 PKG  C20  N4   single    1.350  0.020  1.350
 PKG  CD1  C11  single    1.515  0.020  1.515
 PKG  CD1  CE1  single    1.530  0.020  1.530
 PKG  C11  C12  aromatic  1.386  0.020  1.386
 PKG  C11  C16  aromatic  1.395  0.020  1.395
 PKG  N4   C19  single    1.449  0.020  1.449
 PKG  N4   C18  single    1.452  0.020  1.452
 PKG  C12  C13  aromatic  1.393  0.020  1.393
 PKG  CZ   CE1  single    1.541  0.020  1.541
 PKG  CZ   OH   deloc     1.247  0.020  1.247
 PKG  C16  C15  aromatic  1.383  0.020  1.383
 PKG  C13  C19  single    1.512  0.020  1.512
 PKG  C13  C14  aromatic  1.392  0.020  1.392
 PKG  C18  C17  single    1.519  0.020  1.519
 PKG  C15  C14  aromatic  1.395  0.020  1.395
 PKG  C14  C17  single    1.505  0.020  1.505
 PKG  C7   H1   single    0.970  0.020  1.090
 PKG  C7   H2   single    0.970  0.020  1.090
 PKG  C7   H3   single    0.970  0.020  1.090
 PKG  CD1  H4   single    0.970  0.020  1.090
 PKG  CD2  H5   single    0.930  0.020  1.080
 PKG  CE1  H6   single    0.970  0.020  1.090
 PKG  CE1  H7   single    0.970  0.020  1.090
 PKG  C12  H9   single    0.930  0.020  1.080
 PKG  C15  H10  single    0.930  0.020  1.080
 PKG  C16  H11  single    0.930  0.020  1.080
 PKG  C17  H12  single    0.970  0.020  1.090
 PKG  C17  H13  single    0.970  0.020  1.090
 PKG  C18  H14  single    0.970  0.020  1.090
 PKG  C18  H15  single    0.970  0.020  1.090
 PKG  C19  H16  single    0.970  0.020  1.090
 PKG  C19  H17  single    0.970  0.020  1.090
 PKG  C22  H18  single    0.930  0.020  1.080
 PKG  C23  H19  single    0.930  0.020  1.080
 PKG  C24  H20  single    0.930  0.020  1.080
 PKG  C25  H21  single    0.930  0.020  1.080
 PKG  C26  H22  single    0.930  0.020  1.080
 PKG  C27  H23  single    0.970  0.020  1.090
 PKG  C27  H24  single    0.970  0.020  1.090
 PKG  C28  H25  single    0.970  0.020  1.090
 PKG  C28  H26  single    0.970  0.020  1.090
 PKG  C28  H27  single    0.970  0.020  1.090
 PKG  C3   H28  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
 PKG  C17  C14  C15  120.83  3.000
 PKG  C17  C14  C13  120.78  3.000
 PKG  C15  C14  C13  118.39  3.000
 PKG  C16  C11  C12  117.95  3.000
 PKG  C16  C11  CD1  121.14  3.000
 PKG  C12  C11  CD1  120.89  3.000
 PKG  H3   C7   H2   107.73  3.000
 PKG  H3   C7   H1   108.13  3.000
 PKG  H2   C7   H1   106.60  3.000
 PKG  H3   C7   CB   111.25  3.000
 PKG  H2   C7   CB   110.98  3.000
 PKG  H1   C7   CB   111.93  3.000
 PKG  C19  C13  C12  118.33  3.000
 PKG  C19  C13  C14  121.81  3.000
 PKG  C12  C13  C14  119.85  3.000
 PKG  C27  N1   C2   128.64  3.000
 PKG  C2   N1   N2   110.03  3.000
 PKG  C27  N1   N2   121.21  3.000
 PKG  N    N2   N1   110.01  3.000
 PKG  CA   N    N2   108.37  3.000
 PKG  C2   CA   CB   122.16  3.000
 PKG  CB   CA   N    130.09  3.000
 PKG  C2   CA   N    107.75  3.000
 PKG  CG   CB   CA   116.46  3.000
 PKG  CG   CB   C7   123.61  3.000
 PKG  CA   CB   C7   119.93  3.000
 PKG  CD2  CG   CD1  120.45  3.000
 PKG  CD1  CG   CB   119.42  3.000
 PKG  CD2  CG   CB   120.12  3.000
 PKG  H4   CD1  CE1  105.95  3.000
 PKG  H4   CD1  CG   107.64  3.000
 PKG  CE1  CD1  CG   114.86  3.000
 PKG  H4   CD1  C11  107.14  3.000
 PKG  CE1  CD1  C11  110.29  3.000
 PKG  CG   CD1  C11  110.54  3.000
 PKG  H5   CD2  C3   117.63  3.000
 PKG  H5   CD2  CG   118.66  3.000
 PKG  C3   CD2  CG   123.71  3.000
 PKG  H7   CE1  H6   106.42  3.000
 PKG  H7   CE1  CZ   109.40  3.000
 PKG  H6   CE1  CZ   107.54  3.000
 PKG  H7   CE1  CD1  111.10  3.000
 PKG  H6   CE1  CD1  108.93  3.000
 PKG  CZ   CE1  CD1  113.16  3.000
 PKG  O2   CZ   OH   126.35  3.000
 PKG  OH   CZ   CE1  116.66  3.000
 PKG  O2   CZ   CE1  116.95  3.000
 PKG  H9   C12  C13  119.18  3.000
 PKG  H9   C12  C11  118.95  3.000
 PKG  C13  C12  C11  121.87  3.000
 PKG  H10  C15  C16  119.42  3.000
 PKG  H10  C15  C14  119.22  3.000
 PKG  C16  C15  C14  121.36  3.000
 PKG  H11  C16  C15  119.07  3.000
 PKG  H11  C16  C11  120.35  3.000
 PKG  C15  C16  C11  120.58  3.000
 PKG  H13  C17  H12  106.52  3.000
 PKG  H13  C17  C18  109.70  3.000
 PKG  H12  C17  C18  109.44  3.000
 PKG  H13  C17  C14  110.18  3.000
 PKG  H12  C17  C14  110.15  3.000
 PKG  C18  C17  C14  110.77  3.000
 PKG  H15  C18  H14  107.56  3.000
 PKG  H15  C18  N4   107.68  3.000
 PKG  H14  C18  N4   109.90  3.000
 PKG  H15  C18  C17  110.13  3.000
 PKG  H14  C18  C17  111.45  3.000
 PKG  N4   C18  C17  110.02  3.000
 PKG  H17  C19  H16  106.67  3.000
 PKG  H17  C19  N4   110.06  3.000
 PKG  H16  C19  N4   109.69  3.000
 PKG  H17  C19  C13  108.93  3.000
 PKG  H16  C19  C13  109.45  3.000
 PKG  N4   C19  C13  111.89  3.000
 PKG  C3   C2   CA   121.93  3.000
 PKG  C3   C2   N1   134.24  3.000
 PKG  CA   C2   N1   103.83  3.000
 PKG  C26  C21  C22  119.57  3.000
 PKG  C22  C21  C20  119.07  3.000
 PKG  C26  C21  C20  121.15  3.000
 PKG  H18  C22  C23  119.84  3.000
 PKG  H18  C22  C21  120.03  3.000
 PKG  C23  C22  C21  120.13  3.000
 PKG  H19  C23  C24  120.08  3.000
 PKG  H19  C23  C22  119.77  3.000
 PKG  C24  C23  C22  120.15  3.000
 PKG  H20  C24  C25  120.10  3.000
 PKG  H20  C24  C23  120.02  3.000
 PKG  C25  C24  C23  119.88  3.000
 PKG  H21  C25  C26  119.73  3.000
 PKG  H21  C25  C24  120.21  3.000
 PKG  C26  C25  C24  120.05  3.000
 PKG  H22  C26  C25  119.58  3.000
 PKG  H22  C26  C21  120.22  3.000
 PKG  C25  C26  C21  120.20  3.000
 PKG  H27  C28  H26  107.81  3.000
 PKG  H27  C28  H25  108.51  3.000
 PKG  H26  C28  H25  108.18  3.000
 PKG  H27  C28  C27  111.68  3.000
 PKG  H26  C28  C27  109.46  3.000
 PKG  H25  C28  C27  111.08  3.000
 PKG  H28  C3   C2   122.77  3.000
 PKG  H28  C3   CD2  121.61  3.000
 PKG  C2   C3   CD2  115.62  3.000
 PKG  C20  N4   C19  124.76  3.000
 PKG  C19  N4   C18  113.25  3.000
 PKG  C20  N4   C18  120.14  3.000
 PKG  N4   C20  C21  117.61  3.000
 PKG  N4   C20  O    122.85  3.000
 PKG  C21  C20  O    119.50  3.000
 PKG  H24  C27  H23  107.40  3.000
 PKG  H24  C27  C28  110.97  3.000
 PKG  H23  C27  C28  111.12  3.000
 PKG  H24  C27  N1   107.95  3.000
 PKG  H23  C27  N1   106.75  3.000
 PKG  C28  C27  N1   112.41  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
 PKG  CONST_01  C11  C12  C13  C14     0.00   0.0  0
 PKG  CONST_02  C11  C16  C15  C14     0.00   0.0  0
 PKG  CONST_03  C16  C11  C12  C13     0.00   0.0  0
 PKG  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 PKG  CONST_05  CA   N    N2   N1      0.00   0.0  0
 PKG  CONST_06  N    CA   C2   N1      0.00   0.0  0
 PKG  CONST_07  CB   CA   C2   N1    180.00   0.0  0
 PKG  CONST_08  CD2  C3   C2   N1    180.00   0.0  0
 PKG  CONST_09  C2   CA   N    N2      0.00   0.0  0
 PKG  CONST_10  CB   CA   N    N2    180.00   0.0  0
 PKG  CONST_11  CA   C2   N1   N2      0.00   0.0  0
 PKG  CONST_12  C3   C2   N1   N2    180.00   0.0  0
 PKG  CONST_13  C2   N1   N2   N       0.00   0.0  0
 PKG  CONST_14  C3   C2   CA   N     180.00   0.0  0
 PKG  CONST_15  CG   CB   CA   N     180.00   0.0  0
 PKG  CONST_16  CD2  C3   C2   CA      0.00   0.0  0
 PKG  CONST_17  CD2  CG   CB   CA      0.00   0.0  0
 PKG  CONST_18  C3   C2   CA   CB      0.00   0.0  0
 PKG  CONST_19  C3   CD2  CG   CB      0.00   0.0  0
 PKG  CONST_20  C2   CA   CB   CG      0.00   0.0  0
 PKG  CONST_21  C2   C3   CD2  CG      0.00   0.0  0
 PKG  CONST_22  C15  C16  C11  C12     0.00   0.0  0
 PKG  CONST_23  C15  C14  C13  C12     0.00   0.0  0
 PKG  CONST_24  C24  C25  C26  C21     0.00   0.0  0
 PKG  CONST_25  C24  C23  C22  C21     0.00   0.0  0
 PKG  CONST_26  C25  C24  C23  C22     0.00   0.0  0
 PKG  CONST_27  C25  C26  C21  C22     0.00   0.0  0
 PKG  CONST_28  C26  C25  C24  C23     0.00   0.0  0
 PKG  CONST_29  C26  C21  C22  C23     0.00   0.0  0
 PKG  CONST_30  N    CA   CB   C7      0.00   0.0  0
 PKG  CONST_31  C2   CA   CB   C7    180.00   0.0  0
 PKG  CONST_32  CD2  CG   CB   C7    180.00   0.0  0
 PKG  CONST_33  CD1  C11  C12  C13   180.00   0.0  0
 PKG  CONST_34  C27  N1   N2   N     180.00   0.0  0
 PKG  CONST_35  C27  N1   C2   CA    180.00   0.0  0
 PKG  CONST_36  CD1  CG   CB   CA    180.00   0.0  0
 PKG  CONST_37  C3   CD2  CG   CD1   180.00   0.0  0
 PKG  CONST_38  C15  C16  C11  CD1   180.00   0.0  0
 PKG  CONST_39  C25  C26  C21  C20   180.00   0.0  0
 PKG  CONST_40  C23  C22  C21  C20   180.00   0.0  0
 PKG  CONST_41  C3   C2   N1   C27     0.00   0.0  0
 PKG  CONST_42  C21  C20  N4   C18   180.00   0.0  0
 PKG  CONST_44  H9   C12  C13  C14   180.00   0.0  0
 PKG  CONST_45  H11  C16  C15  C14   180.00   0.0  0
 PKG  CONST_46  H10  C15  C16  C11   180.00   0.0  0
 PKG  CONST_47  H28  C3   C2   N1      0.00   0.0  0
 PKG  CONST_48  H5   CD2  CG   CB    180.00   0.0  0
 PKG  CONST_49  H21  C25  C26  C21   180.00   0.0  0
 PKG  CONST_50  H19  C23  C22  C21   180.00   0.0  0
 PKG  CONST_51  H20  C24  C23  C22   180.00   0.0  0
 PKG  CONST_52  H22  C26  C21  C22   180.00   0.0  0
 PKG  CONST_53  H18  C22  C23  C24   180.00   0.0  0
 PKG  CONST_55  C18  N4   C20  O       0.00   0.0  0
 PKG  Var_01    N4   C19  C13  C14   -12.96  30.0  1
 PKG  Var_02    N4   C18  C17  C14    49.89  30.0  1
 PKG  Var_03    C18  N4   C19  C13    45.86  30.0  1
 PKG  Var_04    C18  C17  C14  C13   -18.88  30.0  1
 PKG  Var_05    C19  N4   C18  C17   -66.35  30.0  1
 PKG  Var_06    N4   C20  C21  C22   132.46  30.0  2
 PKG  Var_07    C28  C27  N1   N2   -100.04  30.0  2
 PKG  Var_08    H1   C7   CB   CA    134.14  30.0  2
 PKG  Var_09    H25  C28  C27  N1     59.70  30.0  3
 PKG  Var_10    O2   CZ   CE1  CD1    40.40  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
 PKG  chir_01  CD1  CG  C11  CE1  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
 PKG  plan-1  C21  0.020
 PKG  plan-1  C22  0.020
 PKG  plan-1  C23  0.020
 PKG  plan-1  C24  0.020
 PKG  plan-1  C25  0.020
 PKG  plan-1  C26  0.020
 PKG  plan-1  H18  0.020
 PKG  plan-1  H19  0.020
 PKG  plan-1  H20  0.020
 PKG  plan-1  H21  0.020
 PKG  plan-1  H22  0.020
 PKG  plan-1  C20  0.020
 PKG  plan-2  C7   0.020
 PKG  plan-2  N1   0.020
 PKG  plan-2  N2   0.020
 PKG  plan-2  N    0.020
 PKG  plan-2  CA   0.020
 PKG  plan-2  CB   0.020
 PKG  plan-2  CG   0.020
 PKG  plan-2  CD1  0.020
 PKG  plan-2  CD2  0.020
 PKG  plan-2  C2   0.020
 PKG  plan-2  C3   0.020
 PKG  plan-2  H5   0.020
 PKG  plan-2  H28  0.020
 PKG  plan-2  C27  0.020
 PKG  plan-3  C14  0.020
 PKG  plan-3  C11  0.020
 PKG  plan-3  C13  0.020
 PKG  plan-3  CD1  0.020
 PKG  plan-3  C12  0.020
 PKG  plan-3  C15  0.020
 PKG  plan-3  C16  0.020
 PKG  plan-3  C17  0.020
 PKG  plan-3  C19  0.020
 PKG  plan-3  H9   0.020
 PKG  plan-3  H10  0.020
 PKG  plan-3  H11  0.020
 PKG  plan-4  O    0.020
 PKG  plan-4  C18  0.020
 PKG  plan-4  C19  0.020
 PKG  plan-4  C21  0.020
 PKG  plan-4  N4   0.020
 PKG  plan-4  C20  0.020
 PKG  plan-5  CE1  0.020
 PKG  plan-5  CZ   0.020
 PKG  plan-5  OH   0.020
 PKG  plan-5  O2   0.020

