# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 14:37:17 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: (3S)-3-[2-(benzenecarbonyl)-5-methyl-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)c3cc(C)c4CCN(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
 08A  08A  '(3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid'  ligand  66  36  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_08A
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
 08A  N    N  N     0  -0.329   4.6535  -0.9174  -2.6502
 08A  CA   C  CR56  0   0.107   4.0782  -0.6672  -1.4376
 08A  O    O  O     0  -0.484  -5.7946   1.9351   0.0166
 08A  CB   C  CR6   0  -0.003   2.9394  -1.2382  -0.8425
 08A  CG   C  CR6   0   0.129   2.6060  -0.7625   0.4163
 08A  CD1  C  CH1   0  -0.445   1.3924  -1.2978   1.1571
 08A  CD2  C  CR16  0  -0.303   3.3854   0.2458   1.0362
 08A  CE1  C  CH2   0  -0.585   1.7942  -1.8819   2.5101
 08A  CZ   C  C     0   0.556   0.6383  -2.5269   3.2278
 08A  OH   O  O     0  -0.436  -0.3384  -2.9812   2.6870
 08A  C11  C  CR6   0   0.218   0.3204  -0.2304   1.2466
 08A  C12  C  CR16  0  -0.378  -0.5728  -0.0837   0.1965
 08A  C13  C  CR6   0   0.083  -1.5519   0.9025   0.2086
 08A  C14  C  CR6   0   0.018  -1.6510   1.7777   1.2893
 08A  C15  C  CR6   0   0.105  -0.7672   1.6315   2.3667
 08A  C16  C  CR16  0  -0.406   0.2031   0.6364   2.3290
 08A  C17  C  CH3   0  -0.742  -0.8615   2.5413   3.5569
 08A  C18  C  CH2   0  -0.502  -2.7036   2.8543   1.3060
 08A  C19  C  CH2   0  -0.338  -3.2987   3.0733  -0.0744
 08A  C2   C  CR56  0   0.390   4.8325   0.3188  -0.8041
 08A  C20  C  CH2   0  -0.350  -2.4856   0.9942  -0.9774
 08A  C22  C  CR6   0  -0.072  -5.2476   0.0691  -1.3077
 08A  C23  C  CR16  0  -0.271  -5.9941  -0.9017  -0.6454
 08A  C24  C  CR16  0  -0.246  -6.3861  -2.0540  -1.3102
 08A  C25  C  CR16  0  -0.252  -6.0635  -2.2296  -2.6500
 08A  C26  C  CR16  0  -0.243  -5.3394  -1.2530  -3.3211
 08A  C27  C  CR16  0  -0.260  -4.9264  -0.1102  -2.6513
 08A  C29  C  CH3   0  -0.666   8.0746   0.8356  -0.7470
 08A  C3   C  CR16  0  -0.298   4.5006   0.8053   0.4611
 08A  C7   C  CH3   0  -0.765   2.1642  -2.2919  -1.5779
 08A  N1   N  NR5   0  -0.382   5.8131   0.5983  -1.6941
 08A  N2   N  N     0  -0.066   5.6781  -0.1627  -2.7735
 08A  N4   N  NT    0  -0.454  -3.6495   1.8023  -0.6803
 08A  O2   O  OH1   0  -0.593   0.8305  -2.5719   4.5412
 08A  H1   H  HCH1  0   0.280   0.9735  -2.1161   0.5702
 08A  H2   H  HCR6  0   0.256   3.0924   0.6032   2.0156
 08A  H3   H  HCH2  0   0.314   2.5499  -2.6586   2.3519
 08A  H4   H  HCH2  0   0.276   2.2693  -1.1441   3.1576
 08A  H5   H  HCR6  0   0.241  -0.5196  -0.7607  -0.6508
 08A  H6   H  HCR6  0   0.240   0.8743   0.5499   3.1761
 08A  H7   H  HCH3  0   0.246  -0.6924   3.5847   3.2818
 08A  H8   H  HCH3  0   0.246  -1.8477   2.4940   4.0232
 08A  H9   H  HCH3  0   0.252  -0.1242   2.2775   4.3141
 08A  H10  H  HCH2  0   0.255  -3.4969   2.5940   2.0149
 08A  H11  H  HCH2  0   0.253  -2.2800   3.7973   1.6600
 08A  H12  H  HCH2  0   0.270  -4.1712   3.7194  -0.0298
 08A  H13  H  HCH2  0   0.259  -2.5652   3.5563  -0.7257
 08A  H14  H  HCH2  0   0.269  -1.9522   1.4274  -1.8302
 08A  H15  H  HCH2  0   0.281  -2.7859  -0.0087  -1.2724
 08A  H16  H  HCR6  0   0.262  -6.2601  -0.7625   0.3948
 08A  H17  H  HCR6  0   0.262  -6.9509  -2.8125  -0.7842
 08A  H18  H  HCR6  0   0.263  -6.3798  -3.1241  -3.1706
 08A  H19  H  HCR6  0   0.263  -5.0947  -1.3801  -4.3674
 08A  H20  H  HCR6  0   0.268  -4.3639   0.6468  -3.1841
 08A  H21  H  HCH2  0   0.267   6.6032   2.3938  -1.0528
 08A  H22  H  HCH2  0   0.279   7.2825   1.7544  -2.5394
 08A  H23  H  HCH3  0   0.248   8.9107   1.5288  -0.6644
 08A  H24  H  HCH3  0   0.238   7.7543   0.5748   0.2616
 08A  H25  H  HCH3  0   0.241   8.4287  -0.0683  -1.2416
 08A  H26  H  HCR6  0   0.278   5.0759   1.5702   0.9645
 08A  H27  H  HCH3  0   0.255   2.0830  -3.2151  -1.0029
 08A  H28  H  HCH3  0   0.255   1.1491  -1.9588  -1.7996
 08A  H29  H  HCH3  0   0.266   2.6421  -2.5353  -2.5242
 08A  H30  H  HOH1  0   0.480   0.0876  -3.0231   4.9701
 08A  C21  C  C     0   0.524  -4.9145   1.3366  -0.5877
 08A  C28  C  CH2   0  -0.321   6.9514   1.4825  -1.5389

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
 08A  C29  C28  single    1.519  0.020  1.519
 08A  C28  N1   single    1.450  0.020  1.450
 08A  C3   CD2  aromatic  1.374  0.020  1.374
 08A  C3   C2   aromatic  1.396  0.020  1.396
 08A  N1   C2   aromatic  1.353  0.020  1.353
 08A  N1   N2   aromatic  1.327  0.020  1.327
 08A  C17  C15  single    1.501  0.020  1.501
 08A  CD2  CG   aromatic  1.417  0.020  1.417
 08A  C2   CA   aromatic  1.394  0.020  1.394
 08A  OH   CZ   double    1.205  0.020  1.205
 08A  C15  C16  aromatic  1.390  0.020  1.390
 08A  C15  C14  aromatic  1.401  0.020  1.401
 08A  N2   N    aromatic  1.279  0.020  1.279
 08A  C16  C11  aromatic  1.392  0.020  1.392
 08A  CG   CD1  single    1.519  0.020  1.519
 08A  CG   CB   aromatic  1.386  0.020  1.386
 08A  CA   N    aromatic  1.365  0.020  1.365
 08A  CA   CB   aromatic  1.406  0.020  1.406
 08A  C18  C14  single    1.506  0.020  1.506
 08A  C18  C19  single    1.519  0.020  1.519
 08A  CE1  CZ   single    1.506  0.020  1.506
 08A  CE1  CD1  single    1.528  0.020  1.528
 08A  C14  C13  aromatic  1.394  0.020  1.394
 08A  C19  N4   single    1.451  0.020  1.451
 08A  C11  CD1  single    1.515  0.020  1.515
 08A  C11  C12  aromatic  1.386  0.020  1.386
 08A  CZ   O2   single    1.328  0.020  1.328
 08A  CB   C7   single    1.501  0.020  1.501
 08A  C13  C12  aromatic  1.390  0.020  1.390
 08A  C13  C20  single    1.512  0.020  1.512
 08A  C20  N4   single    1.448  0.020  1.448
 08A  N4   C21  single    1.351  0.020  1.351
 08A  C27  C26  aromatic  1.388  0.020  1.388
 08A  C27  C22  aromatic  1.393  0.020  1.393
 08A  C26  C25  aromatic  1.389  0.020  1.389
 08A  C21  C22  single    1.495  0.020  1.495
 08A  C21  O    double    1.224  0.020  1.224
 08A  C22  C23  aromatic  1.392  0.020  1.392
 08A  C25  C24  aromatic  1.389  0.020  1.389
 08A  C23  C24  aromatic  1.387  0.020  1.387
 08A  CD1  H1   single    0.970  0.020  1.090
 08A  CD2  H2   single    0.930  0.020  1.080
 08A  CE1  H3   single    0.970  0.020  1.090
 08A  CE1  H4   single    0.970  0.020  1.090
 08A  C12  H5   single    0.930  0.020  1.080
 08A  C16  H6   single    0.930  0.020  1.080
 08A  C17  H7   single    0.970  0.020  1.090
 08A  C17  H8   single    0.970  0.020  1.090
 08A  C17  H9   single    0.970  0.020  1.090
 08A  C18  H10  single    0.970  0.020  1.090
 08A  C18  H11  single    0.970  0.020  1.090
 08A  C19  H12  single    0.970  0.020  1.090
 08A  C19  H13  single    0.970  0.020  1.090
 08A  C20  H14  single    0.970  0.020  1.090
 08A  C20  H15  single    0.970  0.020  1.090
 08A  C23  H16  single    0.930  0.020  1.080
 08A  C24  H17  single    0.930  0.020  1.080
 08A  C25  H18  single    0.930  0.020  1.080
 08A  C26  H19  single    0.930  0.020  1.080
 08A  C27  H20  single    0.930  0.020  1.080
 08A  C28  H21  single    0.970  0.020  1.090
 08A  C28  H22  single    0.970  0.020  1.090
 08A  C29  H23  single    0.970  0.020  1.090
 08A  C29  H24  single    0.970  0.020  1.090
 08A  C29  H25  single    0.970  0.020  1.090
 08A  C3   H26  single    0.930  0.020  1.080
 08A  C7   H27  single    0.970  0.020  1.090
 08A  C7   H28  single    0.970  0.020  1.090
 08A  C7   H29  single    0.970  0.020  1.090
 08A  O2   H30  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
 08A  N2   N    CA   108.37  3.000
 08A  C2   CA   CB   122.23  3.000
 08A  CB   CA   N    130.00  3.000
 08A  C2   CA   N    107.78  3.000
 08A  C7   CB   CG   124.17  3.000
 08A  C7   CB   CA   119.74  3.000
 08A  CG   CB   CA   116.08  3.000
 08A  CD2  CG   CD1  118.48  3.000
 08A  CD1  CG   CB   120.92  3.000
 08A  CD2  CG   CB   120.60  3.000
 08A  H1   CD1  C11  106.77  3.000
 08A  H1   CD1  CE1  106.91  3.000
 08A  C11  CD1  CE1  113.77  3.000
 08A  H1   CD1  CG   107.99  3.000
 08A  C11  CD1  CG   110.22  3.000
 08A  CE1  CD1  CG   110.88  3.000
 08A  H2   CD2  C3   117.63  3.000
 08A  H2   CD2  CG   118.79  3.000
 08A  C3   CD2  CG   123.58  3.000
 08A  H4   CE1  H3   105.36  3.000
 08A  H4   CE1  CZ   109.96  3.000
 08A  H3   CE1  CZ   107.14  3.000
 08A  H4   CE1  CD1  112.45  3.000
 08A  H3   CE1  CD1  108.94  3.000
 08A  CZ   CE1  CD1  112.58  3.000
 08A  O2   CZ   OH   123.25  3.000
 08A  O2   CZ   CE1  112.01  3.000
 08A  OH   CZ   CE1  124.72  3.000
 08A  C16  C11  C12  117.96  3.000
 08A  C12  C11  CD1  119.05  3.000
 08A  C16  C11  CD1  122.98  3.000
 08A  H5   C12  C13  118.93  3.000
 08A  H5   C12  C11  119.57  3.000
 08A  C13  C12  C11  121.49  3.000
 08A  C20  C13  C14  121.74  3.000
 08A  C20  C13  C12  118.11  3.000
 08A  C14  C13  C12  120.15  3.000
 08A  C18  C14  C15  120.46  3.000
 08A  C18  C14  C13  120.47  3.000
 08A  C15  C14  C13  119.06  3.000
 08A  C17  C15  C16  119.95  3.000
 08A  C16  C15  C14  119.60  3.000
 08A  C17  C15  C14  120.45  3.000
 08A  H6   C16  C15  117.90  3.000
 08A  H6   C16  C11  120.38  3.000
 08A  C15  C16  C11  121.72  3.000
 08A  H9   C17  H8   107.70  3.000
 08A  H9   C17  H7   107.55  3.000
 08A  H8   C17  H7   106.79  3.000
 08A  H9   C17  C15  111.21  3.000
 08A  H8   C17  C15  111.67  3.000
 08A  H7   C17  C15  111.68  3.000
 08A  H11  C18  H10  106.03  3.000
 08A  H11  C18  C19  108.78  3.000
 08A  H10  C18  C19  109.80  3.000
 08A  H11  C18  C14  110.47  3.000
 08A  H10  C18  C14  110.09  3.000
 08A  C19  C18  C14  111.52  3.000
 08A  H13  C19  H12  107.49  3.000
 08A  H13  C19  N4   107.48  3.000
 08A  H12  C19  N4   110.11  3.000
 08A  H13  C19  C18  110.01  3.000
 08A  H12  C19  C18  111.28  3.000
 08A  N4   C19  C18  110.36  3.000
 08A  N1   C2   C3   134.15  3.000
 08A  N1   C2   CA   103.84  3.000
 08A  C3   C2   CA   122.00  3.000
 08A  H15  C20  H14  106.74  3.000
 08A  H15  C20  N4   110.39  3.000
 08A  H14  C20  N4   109.31  3.000
 08A  H15  C20  C13  109.10  3.000
 08A  H14  C20  C13  109.51  3.000
 08A  N4   C20  C13  111.67  3.000
 08A  C27  C22  C23  119.52  3.000
 08A  C23  C22  C21  118.78  3.000
 08A  C27  C22  C21  121.48  3.000
 08A  H16  C23  C24  119.86  3.000
 08A  H16  C23  C22  119.94  3.000
 08A  C24  C23  C22  120.19  3.000
 08A  H17  C24  C25  120.09  3.000
 08A  H17  C24  C23  119.79  3.000
 08A  C25  C24  C23  120.11  3.000
 08A  H18  C25  C26  120.08  3.000
 08A  H18  C25  C24  120.03  3.000
 08A  C26  C25  C24  119.88  3.000
 08A  H19  C26  C27  119.75  3.000
 08A  H19  C26  C25  120.17  3.000
 08A  C27  C26  C25  120.08  3.000
 08A  H20  C27  C26  119.52  3.000
 08A  H20  C27  C22  120.28  3.000
 08A  C26  C27  C22  120.20  3.000
 08A  H25  C29  H24  108.49  3.000
 08A  H25  C29  H23  108.24  3.000
 08A  H24  C29  H23  107.92  3.000
 08A  H25  C29  C28  110.92  3.000
 08A  H24  C29  C28  111.53  3.000
 08A  H23  C29  C28  109.64  3.000
 08A  H26  C3   C2   122.83  3.000
 08A  H26  C3   CD2  121.67  3.000
 08A  C2   C3   CD2  115.50  3.000
 08A  H29  C7   H28  107.48  3.000
 08A  H29  C7   H27  107.57  3.000
 08A  H28  C7   H27  107.23  3.000
 08A  H29  C7   CB   110.89  3.000
 08A  H28  C7   CB   111.46  3.000
 08A  H27  C7   CB   111.99  3.000
 08A  N2   N1   C28  121.10  3.000
 08A  N2   N1   C2   110.04  3.000
 08A  C28  N1   C2   128.64  3.000
 08A  N1   N2   N    109.96  3.000
 08A  C21  N4   C20  125.06  3.000
 08A  C21  N4   C19  119.97  3.000
 08A  C20  N4   C19  112.35  3.000
 08A  H30  O2   CZ   110.02  3.000
 08A  N4   C21  C22  117.88  3.000
 08A  C22  C21  O    119.47  3.000
 08A  N4   C21  O    122.59  3.000
 08A  H22  C28  H21  107.35  3.000
 08A  H22  C28  N1   107.03  3.000
 08A  H21  C28  N1   107.87  3.000
 08A  H22  C28  C29  111.14  3.000
 08A  H21  C28  C29  111.09  3.000
 08A  N1   C28  C29  112.13  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
 08A  CONST_01  C2   N1   N2   N      0.00   0.0  0
 08A  CONST_02  C3   C2   CA   N    180.00   0.0  0
 08A  CONST_03  N1   C2   CA   N      0.00   0.0  0
 08A  CONST_04  CG   CB   CA   N    180.00   0.0  0
 08A  CONST_05  CD2  C3   C2   CA     0.00   0.0  0
 08A  CONST_06  N2   N1   C2   CA     0.00   0.0  0
 08A  CONST_07  N1   N2   N    CA     0.00   0.0  0
 08A  CONST_08  CD2  CG   CB   CA     0.00   0.0  0
 08A  CONST_09  C3   CD2  CG   CB     0.00   0.0  0
 08A  CONST_10  C3   C2   CA   CB     0.00   0.0  0
 08A  CONST_11  N1   C2   CA   CB   180.00   0.0  0
 08A  CONST_12  N2   N    CA   CB   180.00   0.0  0
 08A  CONST_13  C2   C3   CD2  CG     0.00   0.0  0
 08A  CONST_14  C2   CA   CB   CG     0.00   0.0  0
 08A  CONST_15  N1   C2   C3   CD2  180.00   0.0  0
 08A  CONST_16  C14  C15  C16  C11    0.00   0.0  0
 08A  CONST_17  C14  C13  C12  C11    0.00   0.0  0
 08A  CONST_18  C15  C16  C11  C12    0.00   0.0  0
 08A  CONST_19  C15  C14  C13  C12    0.00   0.0  0
 08A  CONST_20  C16  C15  C14  C13    0.00   0.0  0
 08A  CONST_21  C16  C11  C12  C13    0.00   0.0  0
 08A  CONST_22  N2   N    CA   C2     0.00   0.0  0
 08A  CONST_23  C25  C26  C27  C22    0.00   0.0  0
 08A  CONST_24  C25  C24  C23  C22    0.00   0.0  0
 08A  CONST_25  C26  C27  C22  C23    0.00   0.0  0
 08A  CONST_26  C26  C25  C24  C23    0.00   0.0  0
 08A  CONST_27  C27  C26  C25  C24    0.00   0.0  0
 08A  CONST_28  C27  C22  C23  C24    0.00   0.0  0
 08A  CONST_29  N2   N1   C2   C3   180.00   0.0  0
 08A  CONST_30  C28  N1   N2   N    180.00   0.0  0
 08A  CONST_31  C7   CB   CA   N      0.00   0.0  0
 08A  CONST_32  C28  N1   C2   CA   180.00   0.0  0
 08A  CONST_33  CD1  CG   CB   CA   180.00   0.0  0
 08A  CONST_34  C3   CD2  CG   CD1  180.00   0.0  0
 08A  CONST_35  C15  C16  C11  CD1  180.00   0.0  0
 08A  CONST_36  C13  C12  C11  CD1  180.00   0.0  0
 08A  CONST_37  C7   CB   CG   CD2  180.00   0.0  0
 08A  CONST_38  C17  C15  C16  C11  180.00   0.0  0
 08A  CONST_39  C17  C15  C14  C13  180.00   0.0  0
 08A  CONST_40  C18  C14  C15  C17    0.00   0.0  0
 08A  CONST_41  C7   CB   CA   C2   180.00   0.0  0
 08A  CONST_42  C26  C27  C22  C21  180.00   0.0  0
 08A  CONST_43  C24  C23  C22  C21  180.00   0.0  0
 08A  CONST_44  C3   C2   N1   C28    0.00   0.0  0
 08A  CONST_45  C22  C21  N4   C19  180.00   0.0  0
 08A  CONST_47  H26  C3   C2   CA   180.00   0.0  0
 08A  CONST_48  H2   CD2  CG   CB   180.00   0.0  0
 08A  CONST_49  H6   C16  C11  C12  180.00   0.0  0
 08A  CONST_50  H5   C12  C13  C14  180.00   0.0  0
 08A  CONST_51  H19  C26  C27  C22  180.00   0.0  0
 08A  CONST_52  H17  C24  C23  C22  180.00   0.0  0
 08A  CONST_53  H20  C27  C22  C23  180.00   0.0  0
 08A  CONST_54  H18  C25  C24  C23  180.00   0.0  0
 08A  CONST_55  H16  C23  C24  C25  180.00   0.0  0
 08A  CONST_56  C19  N4   C21  O      0.00   0.0  0
 08A  CONST_58  H30  O2   CZ   CE1  180.00   0.0  0
 08A  Var_01    N4   C20  C13  C12  164.61  30.0  1
 08A  Var_02    C19  C18  C14  C13  -15.64  30.0  1
 08A  Var_03    C19  N4   C20  C13   48.98  30.0  1
 08A  Var_04    N4   C19  C18  C14   47.47  30.0  1
 08A  Var_05    C20  N4   C19  C18  -66.83  30.0  1
 08A  Var_06    N4   C21  C22  C23  135.20  30.0  3
 08A  Var_07    C29  C28  N1   C2    79.63  30.0  2
 08A  Var_08    H27  C7   CB   CA   123.25  30.0  2
 08A  Var_09    H7   C17  C15  C14  -61.45  30.0  2
 08A  Var_10    H23  C29  C28  N1   179.38  30.0  3
 08A  Var_11    OH   CZ   CE1  CD1   25.44  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
 08A  chir_01  CD1  CG  CE1  C11  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
 08A  plan-1  C22  0.020
 08A  plan-1  C23  0.020
 08A  plan-1  C24  0.020
 08A  plan-1  C25  0.020
 08A  plan-1  C26  0.020
 08A  plan-1  C27  0.020
 08A  plan-1  H16  0.020
 08A  plan-1  H17  0.020
 08A  plan-1  H18  0.020
 08A  plan-1  H19  0.020
 08A  plan-1  H20  0.020
 08A  plan-1  C21  0.020
 08A  plan-2  N    0.020
 08A  plan-2  CA   0.020
 08A  plan-2  CB   0.020
 08A  plan-2  CG   0.020
 08A  plan-2  CD1  0.020
 08A  plan-2  CD2  0.020
 08A  plan-2  C2   0.020
 08A  plan-2  C3   0.020
 08A  plan-2  C7   0.020
 08A  plan-2  N1   0.020
 08A  plan-2  N2   0.020
 08A  plan-2  H2   0.020
 08A  plan-2  H26  0.020
 08A  plan-2  C28  0.020
 08A  plan-3  CD1  0.020
 08A  plan-3  C11  0.020
 08A  plan-3  C12  0.020
 08A  plan-3  C13  0.020
 08A  plan-3  C14  0.020
 08A  plan-3  C15  0.020
 08A  plan-3  C16  0.020
 08A  plan-3  C17  0.020
 08A  plan-3  C18  0.020
 08A  plan-3  C20  0.020
 08A  plan-3  H5   0.020
 08A  plan-3  H6   0.020
 08A  plan-4  O    0.020
 08A  plan-4  C19  0.020
 08A  plan-4  C20  0.020
 08A  plan-4  C22  0.020
 08A  plan-4  N4   0.020
 08A  plan-4  C21  0.020
 08A  plan-5  CE1  0.020
 08A  plan-5  CZ   0.020
 08A  plan-5  OH   0.020
 08A  plan-5  O2   0.020
 08A  plan-5  H30  0.020

