# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 21:57:39 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  65  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  -0.331   4.8040  -1.7149  -2.3291
 08A  CA   C  CR5    0   0.104   4.0948  -1.1518  -1.3068
 08A  O    O  O      0  -0.485  -5.6753   2.0349  -0.0791
 08A  CB   C  C      0   0.000   3.0348  -1.6716  -0.5425
 08A  CG   C  C      0   0.098   2.5150  -0.8363   0.4341
 08A  CD1  C  CH1    0  -0.386   1.4027  -1.3048   1.3529
 08A  CD2  C  C1     0  -0.295   3.0508   0.4612   0.6299
 08A  CE1  C  CH2    0  -0.580   1.9833  -1.7527   2.6923
 08A  CZ   C  C      0   0.417   0.9668  -2.4132   3.6431
 08A  OH   O  O      0  -0.602   0.0292  -3.0447   3.1183
 08A  C11  C  CR6    0   0.189   0.3202  -0.2514   1.4613
 08A  C12  C  CR16   0  -0.364  -0.4673   0.0154   0.3497
 08A  C13  C  CR66   0   0.073  -1.4614   0.9854   0.3777
 08A  C14  C  CR66   0   0.017  -1.6783   1.7320   1.5363
 08A  C15  C  CR6    0   0.101  -0.9066   1.4613   2.6730
 08A  C16  C  CR16   0  -0.400   0.0775   0.4794   2.6194
 08A  C17  C  CH3    0  -0.742  -1.1364   2.2221   3.9471
 08A  C18  C  C      0  -0.502  -2.7382   2.8023   1.5687
 08A  C19  C  C      0  -0.338  -3.1947   3.1739   0.1683
 08A  C2   C  CR5    0   0.384   4.6002   0.1301  -1.0954
 08A  C20  C  C      0  -0.349  -2.2839   1.2019  -0.8727
 08A  C22  C  CR6    0  -0.073  -4.9960   0.2957  -1.5102
 08A  C23  C  CR16   0  -0.271  -5.7661  -0.7414  -0.9911
 08A  C24  C  CR16   0  -0.246  -6.0871  -1.8347  -1.7819
 08A  C25  C  CR16   0  -0.252  -5.6682  -1.8846  -3.1055
 08A  C26  C  CR16   0  -0.244  -4.9191  -0.8415  -3.6339
 08A  C27  C  CR16   0  -0.260  -4.5777   0.2426  -2.8378
 08A  C29  C  CH3    0  -0.667   7.6079   1.3719  -1.1823
 08A  C3   C  C1     0  -0.301   4.0877   0.9758  -0.1106
 08A  C7   C  CH3    0  -0.758   2.5258  -3.0580  -0.8022
 08A  N1   N  NR5    0  -0.381   5.5813   0.2486  -2.0208
 08A  N2   N  N      0  -0.070   5.6773  -0.8699  -2.7288
 08A  N4   N  NR6    0  -0.453  -3.4775   1.9750  -0.5993
 08A  O2   O  OC    -1  -0.620   1.1891  -2.2925   4.8652
 08A  H1   H  HCH1   0   0.251   0.9300  -2.1829   0.9085
 08A  H2   H  H      0   0.254   2.6144   1.0845   1.4011
 08A  H3   H  HCH2   0   0.250   2.7686  -2.4905   2.4872
 08A  H4   H  HCH2   0   0.220   2.4900  -0.9231   3.1933
 08A  H5   H  HCR6   0   0.233  -0.3085  -0.5523  -0.5630
 08A  H6   H  HCR6   0   0.237   0.6525   0.2791   3.5160
 08A  H7   H  HCH3   0   0.244  -0.9179   3.2859   3.8280
 08A  H8   H  HCH3   0   0.243  -2.1741   2.1504   4.2792
 08A  H9   H  HCH3   0   0.251  -0.5041   1.8447   4.7497
 08A  H10  H  H      0   0.253  -3.5963   2.4655   2.1601
 08A  H11  H  H      0   0.252  -2.3614   3.6980   2.0686
 08A  H12  H  H      0   0.269  -4.0711   3.8156   0.1939
 08A  H13  H  H      0   0.258  -2.4027   3.7184  -0.3530
 08A  H14  H  H      0   0.267  -1.6818   1.7204  -1.6264
 08A  H15  H  H      0   0.280  -2.5498   0.2357  -1.2954
 08A  H16  H  HCR6   0   0.261  -6.1058  -0.7008   0.0359
 08A  H17  H  HCR6   0   0.262  -6.6704  -2.6458  -1.3664
 08A  H18  H  HCR6   0   0.263  -5.9290  -2.7326  -3.7253
 08A  H19  H  HCR6   0   0.262  -4.5995  -0.8708  -4.6672
 08A  H20  H  HCR6   0   0.268  -3.9958   1.0530  -3.2595
 08A  H21  H  HCH2   0   0.266   5.9219   2.2753  -2.1940
 08A  H22  H  HCH2   0   0.278   6.9052   1.2505  -3.2256
 08A  H23  H  HCH3   0   0.247   8.2671   2.2192  -1.3668
 08A  H24  H  HCH3   0   0.238   7.2096   1.4722  -0.1726
 08A  H25  H  HCH3   0   0.241   8.2043   0.4614  -1.2284
 08A  H26  H  H      0   0.273   4.4710   1.9715   0.0662
 08A  H27  H  HCH3   0   0.250   2.5542  -3.6734   0.0980
 08A  H28  H  HCH3   0   0.253   1.4896  -3.0430  -1.1450
 08A  H29  H  HCH3   0   0.260   3.1190  -3.5575  -1.5650
 08A  C21  C  C      0   0.523  -4.7395   1.4972  -0.6570
 08A  C28  C  CH2    0  -0.321   6.4999   1.3512  -2.2205

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    1.449  0.020  1.449
 08A  C3   CD2  aromatic  1.374  0.020  1.374
 08A  C3   C2   aromatic  1.396  0.020  1.396
 08A  N1   C2   aromatic  1.354  0.020  1.354
 08A  N1   N2   aromatic  1.327  0.020  1.327
 08A  C17  C15  single    1.502  0.020  1.502
 08A  CD2  CG   aromatic  1.417  0.020  1.417
 08A  C2   CA   aromatic  1.394  0.020  1.394
 08A  OH   CZ   deloc     1.246  0.020  1.246
 08A  C15  C16  aromatic  1.391  0.020  1.391
 08A  C15  C14  aromatic  1.400  0.020  1.400
 08A  N2   N    aromatic  1.279  0.020  1.279
 08A  C16  C11  aromatic  1.391  0.020  1.391
 08A  CG   CD1  single    1.517  0.020  1.517
 08A  CG   CB   aromatic  1.386  0.020  1.386
 08A  CA   N    aromatic  1.366  0.020  1.366
 08A  CA   CB   aromatic  1.406  0.020  1.406
 08A  C18  C14  single    1.507  0.020  1.507
 08A  C18  C19  single    1.519  0.020  1.519
 08A  CE1  CZ   single    1.541  0.020  1.541
 08A  CE1  CD1  single    1.527  0.020  1.527
 08A  C14  C13  aromatic  1.395  0.020  1.395
 08A  C19  N4   single    1.451  0.020  1.451
 08A  C11  CD1  single    1.514  0.020  1.514
 08A  C11  C12  aromatic  1.388  0.020  1.388
 08A  CZ   O2   deloc     1.248  0.020  1.248
 08A  CB   C7   single    1.500  0.020  1.500
 08A  C13  C12  aromatic  1.389  0.020  1.389
 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    1.496  0.020  1.496
 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

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   108.43  3.000
 08A  C2   CA   CB   122.05  3.000
 08A  CB   CA   N    130.23  3.000
 08A  C2   CA   N    107.72  3.000
 08A  C7   CB   CG   123.49  3.000
 08A  C7   CB   CA   120.23  3.000
 08A  CG   CB   CA   116.28  3.000
 08A  CD2  CG   CD1  118.44  3.000
 08A  CD1  CG   CB   121.04  3.000
 08A  CD2  CG   CB   120.48  3.000
 08A  H1   CD1  C11  106.21  3.000
 08A  H1   CD1  CE1  106.60  3.000
 08A  C11  CD1  CE1  114.40  3.000
 08A  H1   CD1  CG   108.63  3.000
 08A  C11  CD1  CG   110.65  3.000
 08A  CE1  CD1  CG   110.06  3.000
 08A  H2   CD2  C3   118.17  3.000
 08A  H2   CD2  CG   118.22  3.000
 08A  C3   CD2  CG   123.61  3.000
 08A  H4   CE1  H3   105.32  3.000
 08A  H4   CE1  CZ   110.38  3.000
 08A  H3   CE1  CZ   107.42  3.000
 08A  H4   CE1  CD1  110.82  3.000
 08A  H3   CE1  CD1  107.79  3.000
 08A  CZ   CE1  CD1  114.59  3.000
 08A  O2   CZ   OH   126.54  3.000
 08A  O2   CZ   CE1  116.44  3.000
 08A  OH   CZ   CE1  116.98  3.000
 08A  C16  C11  C12  117.83  3.000
 08A  C12  C11  CD1  118.81  3.000
 08A  C16  C11  CD1  123.36  3.000
 08A  H5   C12  C13  119.10  3.000
 08A  H5   C12  C11  119.29  3.000
 08A  C13  C12  C11  121.61  3.000
 08A  C20  C13  C14  121.69  3.000
 08A  C20  C13  C12  118.20  3.000
 08A  C14  C13  C12  120.11  3.000
 08A  C18  C14  C15  120.50  3.000
 08A  C18  C14  C13  120.49  3.000
 08A  C15  C14  C13  119.01  3.000
 08A  C17  C15  C16  119.90  3.000
 08A  C16  C15  C14  119.67  3.000
 08A  C17  C15  C14  120.43  3.000
 08A  H6   C16  C15  118.28  3.000
 08A  H6   C16  C11  119.95  3.000
 08A  C15  C16  C11  121.76  3.000
 08A  H9   C17  H8   107.74  3.000
 08A  H9   C17  H7   107.55  3.000
 08A  H8   C17  H7   106.69  3.000
 08A  H9   C17  C15  111.15  3.000
 08A  H8   C17  C15  111.73  3.000
 08A  H7   C17  C15  111.73  3.000
 08A  H11  C18  H10  105.97  3.000
 08A  H11  C18  C19  108.96  3.000
 08A  H10  C18  C19  109.72  3.000
 08A  H11  C18  C14  110.46  3.000
 08A  H10  C18  C14  110.14  3.000
 08A  C19  C18  C14  111.43  3.000
 08A  H13  C19  H12  107.54  3.000
 08A  H13  C19  N4   107.48  3.000
 08A  H12  C19  N4   110.08  3.000
 08A  H13  C19  C18  110.10  3.000
 08A  H12  C19  C18  111.42  3.000
 08A  N4   C19  C18  110.12  3.000
 08A  N1   C2   C3   134.06  3.000
 08A  N1   C2   CA   103.86  3.000
 08A  C3   C2   CA   122.08  3.000
 08A  H15  C20  H14  106.71  3.000
 08A  H15  C20  N4   110.25  3.000
 08A  H14  C20  N4   109.29  3.000
 08A  H15  C20  C13  109.09  3.000
 08A  H14  C20  C13  109.74  3.000
 08A  N4   C20  C13  111.63  3.000
 08A  C27  C22  C23  119.54  3.000
 08A  C23  C22  C21  118.72  3.000
 08A  C27  C22  C21  121.52  3.000
 08A  H16  C23  C24  119.86  3.000
 08A  H16  C23  C22  119.96  3.000
 08A  C24  C23  C22  120.18  3.000
 08A  H17  C24  C25  120.10  3.000
 08A  H17  C24  C23  119.78  3.000
 08A  C25  C24  C23  120.11  3.000
 08A  H18  C25  C26  120.05  3.000
 08A  H18  C25  C24  120.07  3.000
 08A  C26  C25  C24  119.88  3.000
 08A  H19  C26  C27  119.76  3.000
 08A  H19  C26  C25  120.15  3.000
 08A  C27  C26  C25  120.08  3.000
 08A  H20  C27  C26  119.56  3.000
 08A  H20  C27  C22  120.25  3.000
 08A  C26  C27  C22  120.18  3.000
 08A  H25  C29  H24  108.43  3.000
 08A  H25  C29  H23  108.16  3.000
 08A  H24  C29  H23  107.85  3.000
 08A  H25  C29  C28  111.04  3.000
 08A  H24  C29  C28  111.59  3.000
 08A  H23  C29  C28  109.65  3.000
 08A  H26  C3   C2   122.89  3.000
 08A  H26  C3   CD2  121.61  3.000
 08A  C2   C3   CD2  115.50  3.000
 08A  H29  C7   H28  107.68  3.000
 08A  H29  C7   H27  107.79  3.000
 08A  H28  C7   H27  106.96  3.000
 08A  H29  C7   CB   111.16  3.000
 08A  H28  C7   CB   111.34  3.000
 08A  H27  C7   CB   111.71  3.000
 08A  N2   N1   C28  121.46  3.000
 08A  N2   N1   C2   110.07  3.000
 08A  C28  N1   C2   128.33  3.000
 08A  N1   N2   N    109.91  3.000
 08A  C21  N4   C20  124.98  3.000
 08A  C21  N4   C19  119.79  3.000
 08A  C20  N4   C19  112.35  3.000
 08A  N4   C21  C22  117.95  3.000
 08A  C22  C21  O    119.41  3.000
 08A  N4   C21  O    122.59  3.000
 08A  H22  C28  H21  107.36  3.000
 08A  H22  C28  N1   107.04  3.000
 08A  H21  C28  N1   107.79  3.000
 08A  H22  C28  C29  111.16  3.000
 08A  H21  C28  C29  111.01  3.000
 08A  N1   C28  C29  112.26  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  Var_01    N4   C20  C13  C12   165.23  30.0  1
 08A  Var_02    C19  C18  C14  C13   -15.43  30.0  1
 08A  Var_03    C19  N4   C20  C13    48.90  30.0  1
 08A  Var_04    N4   C19  C18  C14    47.82  30.0  1
 08A  Var_05    C20  N4   C19  C18   -67.30  30.0  1
 08A  Var_06    N4   C21  C22  C23   134.11  30.0  3
 08A  Var_07    C29  C28  N1   C2     76.27  30.0  2
 08A  Var_08    H27  C7   CB   CA    124.19  30.0  2
 08A  Var_09    H7   C17  C15  C14   -63.77  30.0  2
 08A  Var_10    H23  C29  C28  N1   -179.55  30.0  3
 08A  Var_11    OH   CZ   CE1  CD1    30.85  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

