# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 15:27:40 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O
#
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
 8J9  8J9  "(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid"  ligand  63  33  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8J9
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
 8J9  C14   C  CR16   0  -0.274  -46.2849  63.1900  -15.1216
 8J9  C12   C  CH2    0  -0.505  -48.4196  64.5139  -15.4206
 8J9  C13   C  CR6    0   0.061  -47.6686  63.2152  -15.3017
 8J9  C15   C  CR16   0  -0.323  -45.5789  61.9996  -15.0881
 8J9  C16   C  CR6    0   0.340  -46.2478  60.7858  -15.2382
 8J9  C18   C  CR16   0  -0.372  -47.6287  60.7888  -15.4062
 8J9  C19   C  CR16   0  -0.315  -48.3218  61.9925  -15.4343
 8J9  C22   C  CH1    0  -0.142  -52.1952  63.3345  -18.8989
 8J9  C23   C  C      0   0.398  -51.9031  62.2154  -17.8650
 8J9  C26   C  CH2    0  -0.432  -53.6306  63.2003  -19.4089
 8J9  C01   C  CH3    0  -0.657  -45.5864  61.7855  -20.0334
 8J9  C02   C  CH2    0  -0.425  -47.1021  61.8497  -20.1629
 8J9  C04   C  CH2    0  -0.438  -49.0845  63.2254  -21.0507
 8J9  C05   C  CH1    0  -0.209  -49.8865  63.2721  -19.7498
 8J9  C06   C  C      0   0.525  -49.4666  64.4864  -18.9156
 8J9  C08   C  CH1    0  -0.209  -48.3137  65.1388  -16.8238
 8J9  C09   C  C      0   0.422  -46.8762  65.6529  -17.1155
 8J9  C27   C  CH2    0  -0.516  -54.6896  63.3421  -18.3142
 8J9  C28   C  CR6    0   0.141  -56.0821  63.2350  -18.8689
 8J9  C29   C  CR16   0  -0.312  -56.7097  61.9953  -18.9737
 8J9  C30   C  CR16   0  -0.237  -57.9832  61.8818  -19.5154
 8J9  C31   C  CR16   0  -0.274  -58.6530  63.0130  -19.9643
 8J9  C32   C  CR16   0  -0.238  -58.0381  64.2546  -19.8676
 8J9  C33   C  CR16   0  -0.312  -56.7644  64.3616  -19.3243
 8J9  N07   N  NH1    0  -0.612  -48.8096  64.1911  -17.7896
 8J9  N21   N  NH1    0  -0.596  -51.3032  63.2613  -20.0488
 8J9  O10   O  O      0  -0.578  -46.2848  65.2087  -18.1136
 8J9  O11   O  OC    -1  -0.606  -46.4512  66.4908  -16.2951
 8J9  O17   O  OH1    0  -0.632  -45.5125  59.6543  -15.2067
 8J9  O20   O  O      0  -0.510  -49.7483  65.6283  -19.2654
 8J9  H141  H  HCR6   0   0.243  -45.7464  64.1222  -15.0035
 8J9  H122  H  HCH2   0   0.247  -48.0487  65.2399  -14.6979
 8J9  H121  H  HCH2   0   0.241  -49.4752  64.3452  -15.1958
 8J9  H151  H  HCR6   0   0.256  -44.5050  62.0058  -14.9463
 8J9  H181  H  HCR6   0   0.265  -48.1694  59.8550  -15.5160
 8J9  H191  H  HCR6   0   0.256  -49.3984  61.9731  -15.5689
 8J9  H221  H  HCH1   0   0.177  -52.1154  64.2998  -18.3750
 8J9  H262  H  HCH2   0   0.222  -53.8132  63.9659  -20.1714
 8J9  H261  H  HCH2   0   0.217  -53.7377  62.2327  -19.9068
 8J9  H011  H  HCH3   0   0.224  -45.2662  60.8726  -19.5298
 8J9  H013  H  HCH3   0   0.214  -45.1019  61.8117  -21.0112
 8J9  H012  H  HCH3   0   0.213  -45.2093  62.6309  -19.4548
 8J9  H021  H  HCH2   0   0.211  -47.5370  61.7836  -19.1623
 8J9  H022  H  HCH2   0   0.212  -47.4670  60.9733  -20.7075
 8J9  H031  H  HCH2   0   0.219  -47.1075  63.1582  -21.8586
 8J9  H032  H  HCH2   0   0.227  -47.1933  63.9876  -20.3258
 8J9  H042  H  HCH2   0   0.222  -49.3122  64.1207  -21.6383
 8J9  H041  H  HCH2   0   0.225  -49.4484  62.3727  -21.6311
 8J9  H051  H  HCH1   0   0.237  -49.6699  62.3602  -19.1867
 8J9  H081  H  HCH1   0   0.247  -48.9765  66.0085  -16.8434
 8J9  H272  H  HCH2   0   0.242  -54.5440  62.5716  -17.5544
 8J9  H271  H  HCH2   0   0.233  -54.5627  64.3054  -17.8124
 8J9  H291  H  HCR6   0   0.242  -56.1951  61.1084  -18.6211
 8J9  H301  H  HCR6   0   0.248  -58.4550  60.9096  -19.5834
 8J9  H311  H  HCR6   0   0.249  -59.6474  62.9281  -20.3834
 8J9  H321  H  HCR6   0   0.249  -58.5530  65.1430  -20.2113
 8J9  H331  H  HCR6   0   0.242  -56.2941  65.3355  -19.2471
 8J9  H071  H  HNH1   0   0.401  -48.5791  63.2221  -17.6341
 8J9  H1    H  HNH1   0   0.330  -51.5134  64.0327  -20.6732
 8J9  H171  H  HOH1   0   0.470  -46.0769  58.8825  -15.3269
 8J9  O24   O  O      0  -0.597  -51.7978  61.0546  -18.3032
 8J9  C03   C  CH2    0  -0.442  -47.5723  63.1177  -20.8688
 8J9  O25   O  OC    -1  -0.604  -51.8381  62.5737  -16.6690

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
 8J9  C32  C33   aromatic  1.389  0.020  1.389
 8J9  C32  C31   aromatic  1.389  0.020  1.389
 8J9  C04  C03   single    1.527  0.020  1.527
 8J9  C04  C05   single    1.529  0.020  1.529
 8J9  C33  C28   aromatic  1.394  0.020  1.394
 8J9  C31  C30   aromatic  1.389  0.020  1.389
 8J9  C03  C02   single    1.525  0.020  1.525
 8J9  N21  C05   single    1.448  0.020  1.448
 8J9  N21  C22   single    1.457  0.020  1.457
 8J9  C26  C22   single    1.529  0.020  1.529
 8J9  C26  C27   single    1.530  0.020  1.530
 8J9  C02  C01   single    1.523  0.020  1.523
 8J9  O24  C23   deloc     1.245  0.020  1.245
 8J9  C05  C06   single    1.532  0.020  1.532
 8J9  C28  C27   single    1.503  0.020  1.503
 8J9  C28  C29   aromatic  1.393  0.020  1.393
 8J9  C22  C23   single    1.551  0.020  1.551
 8J9  C30  C29   aromatic  1.389  0.020  1.389
 8J9  C23  O25   deloc     1.250  0.020  1.250
 8J9  C06  O20   double    1.227  0.020  1.227
 8J9  C06  N07   single    1.337  0.020  1.337
 8J9  O10  C09   deloc     1.242  0.020  1.242
 8J9  N07  C08   single    1.441  0.020  1.441
 8J9  C09  O11   deloc     1.247  0.020  1.247
 8J9  C09  C08   single    1.554  0.020  1.554
 8J9  O17  C16   single    1.350  0.020  1.350
 8J9  C08  C12   single    1.540  0.020  1.540
 8J9  C15  C16   aromatic  1.394  0.020  1.394
 8J9  C15  C14   aromatic  1.384  0.020  1.384
 8J9  C16  C18   aromatic  1.391  0.020  1.391
 8J9  C14  C13   aromatic  1.396  0.020  1.396
 8J9  C18  C19   aromatic  1.389  0.020  1.389
 8J9  C13  C19   aromatic  1.393  0.020  1.393
 8J9  C13  C12   single    1.505  0.020  1.505
 8J9  C14  H141  single    0.930  0.020  1.080
 8J9  C12  H122  single    0.970  0.020  1.090
 8J9  C12  H121  single    0.970  0.020  1.090
 8J9  C15  H151  single    0.930  0.020  1.080
 8J9  C18  H181  single    0.930  0.020  1.080
 8J9  C19  H191  single    0.930  0.020  1.080
 8J9  C22  H221  single    0.970  0.020  1.090
 8J9  C26  H262  single    0.970  0.020  1.090
 8J9  C26  H261  single    0.970  0.020  1.090
 8J9  C01  H011  single    0.970  0.020  1.090
 8J9  C01  H013  single    0.970  0.020  1.090
 8J9  C01  H012  single    0.970  0.020  1.090
 8J9  C02  H021  single    0.970  0.020  1.090
 8J9  C02  H022  single    0.970  0.020  1.090
 8J9  C03  H031  single    0.970  0.020  1.090
 8J9  C03  H032  single    0.970  0.020  1.090
 8J9  C04  H042  single    0.970  0.020  1.090
 8J9  C04  H041  single    0.970  0.020  1.090
 8J9  C05  H051  single    0.970  0.020  1.090
 8J9  C08  H081  single    0.970  0.020  1.090
 8J9  C27  H272  single    0.970  0.020  1.090
 8J9  C27  H271  single    0.970  0.020  1.090
 8J9  C29  H291  single    0.930  0.020  1.080
 8J9  C30  H301  single    0.930  0.020  1.080
 8J9  C31  H311  single    0.930  0.020  1.080
 8J9  C32  H321  single    0.930  0.020  1.080
 8J9  C33  H331  single    0.930  0.020  1.080
 8J9  N07  H071  single    0.860  0.020  1.020
 8J9  N21  H1    single    0.890  0.020  1.040
 8J9  O17  H171  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
 8J9  H141  C14  C15   118.94  3.000
 8J9  H141  C14  C13   119.44  3.000
 8J9  C15   C14  C13   121.62  3.000
 8J9  H121  C12  H122  107.18  3.000
 8J9  H121  C12  C08   108.46  3.000
 8J9  H122  C12  C08   108.10  3.000
 8J9  H121  C12  C13   109.43  3.000
 8J9  H122  C12  C13   110.66  3.000
 8J9  C08   C12  C13   112.83  3.000
 8J9  C19   C13  C12   121.07  3.000
 8J9  C12   C13  C14   121.37  3.000
 8J9  C19   C13  C14   117.48  3.000
 8J9  H151  C15  C16   119.66  3.000
 8J9  H151  C15  C14   120.26  3.000
 8J9  C16   C15  C14   120.09  3.000
 8J9  O17   C16  C18   123.05  3.000
 8J9  C18   C16  C15   119.17  3.000
 8J9  O17   C16  C15   117.77  3.000
 8J9  H181  C18  C19   119.68  3.000
 8J9  H181  C18  C16   120.35  3.000
 8J9  C19   C18  C16   119.97  3.000
 8J9  H191  C19  C18   118.81  3.000
 8J9  H191  C19  C13   119.53  3.000
 8J9  C18   C19  C13   121.65  3.000
 8J9  H221  C22  N21   112.04  3.000
 8J9  H221  C22  C26   107.67  3.000
 8J9  N21   C22  C26   107.88  3.000
 8J9  H221  C22  C23   107.55  3.000
 8J9  C26   C22  C23   109.61  3.000
 8J9  N21   C22  C23   111.99  3.000
 8J9  O25   C23  O24   126.82  3.000
 8J9  O25   C23  C22   116.14  3.000
 8J9  O24   C23  C22   117.00  3.000
 8J9  H261  C26  H262  106.56  3.000
 8J9  H261  C26  C27   109.88  3.000
 8J9  H262  C26  C27   108.53  3.000
 8J9  H261  C26  C22   108.75  3.000
 8J9  H262  C26  C22   109.09  3.000
 8J9  C27   C26  C22   113.77  3.000
 8J9  H012  C01  H013  107.63  3.000
 8J9  H012  C01  H011  107.58  3.000
 8J9  H013  C01  H011  107.66  3.000
 8J9  H012  C01  C02   110.87  3.000
 8J9  H013  C01  C02   111.39  3.000
 8J9  H011  C01  C02   111.52  3.000
 8J9  H022  C02  H021  105.93  3.000
 8J9  H022  C02  C03   109.43  3.000
 8J9  H021  C02  C03   110.57  3.000
 8J9  H022  C02  C01   109.90  3.000
 8J9  H021  C02  C01   108.40  3.000
 8J9  C03   C02  C01   112.41  3.000
 8J9  H041  C04  H042  106.47  3.000
 8J9  H041  C04  C05   107.51  3.000
 8J9  H042  C04  C05   108.82  3.000
 8J9  H041  C04  C03   109.73  3.000
 8J9  H042  C04  C03   109.12  3.000
 8J9  C05   C04  C03   114.85  3.000
 8J9  H051  C05  N21   107.09  3.000
 8J9  H051  C05  C06   109.05  3.000
 8J9  N21   C05  C06   112.74  3.000
 8J9  H051  C05  C04   107.99  3.000
 8J9  C06   C05  C04   110.10  3.000
 8J9  N21   C05  C04   109.71  3.000
 8J9  O20   C06  N07   123.96  3.000
 8J9  N07   C06  C05   114.72  3.000
 8J9  O20   C06  C05   121.30  3.000
 8J9  H081  C08  N07   107.60  3.000
 8J9  H081  C08  C09   107.10  3.000
 8J9  N07   C08  C09   114.20  3.000
 8J9  H081  C08  C12   107.30  3.000
 8J9  C09   C08  C12   111.65  3.000
 8J9  N07   C08  C12   108.68  3.000
 8J9  O11   C09  O10   127.33  3.000
 8J9  O11   C09  C08   114.45  3.000
 8J9  O10   C09  C08   118.22  3.000
 8J9  H271  C27  H272  106.66  3.000
 8J9  H271  C27  C28   109.86  3.000
 8J9  H272  C27  C28   109.28  3.000
 8J9  H271  C27  C26   109.25  3.000
 8J9  H272  C27  C26   109.89  3.000
 8J9  C28   C27  C26   111.76  3.000
 8J9  C33   C28  C29   118.30  3.000
 8J9  C29   C28  C27   120.56  3.000
 8J9  C33   C28  C27   121.11  3.000
 8J9  H291  C29  C30   119.69  3.000
 8J9  H291  C29  C28   119.30  3.000
 8J9  C30   C29  C28   121.00  3.000
 8J9  H301  C30  C31   120.05  3.000
 8J9  H301  C30  C29   119.83  3.000
 8J9  C31   C30  C29   120.11  3.000
 8J9  H311  C31  C32   120.25  3.000
 8J9  H311  C31  C30   120.28  3.000
 8J9  C32   C31  C30   119.47  3.000
 8J9  H321  C32  C33   119.80  3.000
 8J9  H321  C32  C31   120.06  3.000
 8J9  C33   C32  C31   120.14  3.000
 8J9  H331  C33  C32   119.66  3.000
 8J9  H331  C33  C28   119.37  3.000
 8J9  C32   C33  C28   120.96  3.000
 8J9  H071  N07  C08   116.75  3.000
 8J9  H071  N07  C06   117.05  3.000
 8J9  C08   N07  C06   126.04  3.000
 8J9  H1    N21  C05   108.92  3.000
 8J9  H1    N21  C22   108.70  3.000
 8J9  C05   N21  C22   115.82  3.000
 8J9  H171  O17  C16   110.45  3.000
 8J9  H032  C03  H031  105.82  3.000
 8J9  H032  C03  C04   110.26  3.000
 8J9  H031  C03  C04   108.08  3.000
 8J9  H032  C03  C02   108.95  3.000
 8J9  H031  C03  C02   108.57  3.000
 8J9  C04   C03  C02   114.77  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
 8J9  CONST_01  C18   C16  C15  C14     0.00   0.0  0
 8J9  CONST_02  C18   C19  C13  C14     0.00   0.0  0
 8J9  CONST_03  C16   C15  C14  C13     0.00   0.0  0
 8J9  CONST_04  C16   C18  C19  C13     0.00   0.0  0
 8J9  CONST_05  C19   C18  C16  C15     0.00   0.0  0
 8J9  CONST_06  C19   C13  C14  C15     0.00   0.0  0
 8J9  CONST_07  C31   C32  C33  C28     0.00   0.0  0
 8J9  CONST_08  C31   C30  C29  C28     0.00   0.0  0
 8J9  CONST_09  C32   C33  C28  C29     0.00   0.0  0
 8J9  CONST_10  C32   C31  C30  C29     0.00   0.0  0
 8J9  CONST_11  C33   C32  C31  C30     0.00   0.0  0
 8J9  CONST_12  C33   C28  C29  C30     0.00   0.0  0
 8J9  CONST_13  O17   C16  C15  C14   180.00   0.0  0
 8J9  CONST_14  C15   C14  C13  C12   180.00   0.0  0
 8J9  CONST_15  C18   C19  C13  C12   180.00   0.0  0
 8J9  CONST_16  O17   C16  C18  C19   180.00   0.0  0
 8J9  CONST_17  C32   C33  C28  C27   180.00   0.0  0
 8J9  CONST_18  C30   C29  C28  C27   180.00   0.0  0
 8J9  CONST_19  H191  C19  C13  C14   180.00   0.0  0
 8J9  CONST_20  H151  C15  C14  C13   180.00   0.0  0
 8J9  CONST_21  H181  C18  C19  C13   180.00   0.0  0
 8J9  CONST_22  H181  C18  C16  C15   180.00   0.0  0
 8J9  CONST_23  H141  C14  C15  C16   180.00   0.0  0
 8J9  CONST_24  H191  C19  C18  C16   180.00   0.0  0
 8J9  CONST_25  H151  C15  C16  C18   180.00   0.0  0
 8J9  CONST_26  H141  C14  C13  C19   180.00   0.0  0
 8J9  CONST_27  H321  C32  C33  C28   180.00   0.0  0
 8J9  CONST_28  H301  C30  C29  C28   180.00   0.0  0
 8J9  CONST_29  H331  C33  C28  C29   180.00   0.0  0
 8J9  CONST_30  H311  C31  C30  C29   180.00   0.0  0
 8J9  CONST_31  H321  C32  C31  C30   180.00   0.0  0
 8J9  CONST_32  H331  C33  C32  C31   180.00   0.0  0
 8J9  CONST_33  H291  C29  C30  C31   180.00   0.0  0
 8J9  CONST_34  H301  C30  C31  C32   180.00   0.0  0
 8J9  CONST_35  H311  C31  C32  C33   180.00   0.0  0
 8J9  CONST_36  H291  C29  C28  C33   180.00   0.0  0
 8J9  CONST_37  C08   N07  C06  C05   180.00   0.0  0
 8J9  CONST_38  O20   C06  N07  C08     0.00   0.0  0
 8J9  CONST_39  H071  N07  C06  C05     0.00   0.0  0
 8J9  CONST_40  H071  N07  C06  O20   180.00   0.0  0
 8J9  Var_01    C08   C12  C13  C14    79.37  30.0  2
 8J9  Var_02    C08   C12  C13  C19   -97.39  30.0  2
 8J9  Var_03    C33   C28  C27  C26   -89.16  30.0  2
 8J9  Var_04    C29   C28  C27  C26    89.07  30.0  2
 8J9  Var_05    H122  C12  C13  C14   -41.89  30.0  2
 8J9  Var_06    H121  C12  C13  C14  -159.77  30.0  2
 8J9  Var_07    H122  C12  C13  C19   141.34  30.0  2
 8J9  Var_08    H121  C12  C13  C19    23.46  30.0  2
 8J9  Var_09    H272  C27  C28  C29   -32.79  30.0  2
 8J9  Var_10    H271  C27  C28  C29  -149.49  30.0  2
 8J9  Var_11    H272  C27  C28  C33   148.98  30.0  2
 8J9  Var_12    H271  C27  C28  C33    32.28  30.0  2
 8J9  Var_13    C28   C27  C26  C22   178.67  30.0  3
 8J9  Var_14    H262  C26  C27  C28    57.02  30.0  1
 8J9  Var_15    H261  C26  C27  C28   -59.14  30.0  1
 8J9  Var_16    C04   C03  C02  C01   178.93  30.0  2
 8J9  Var_17    C05   C04  C03  C02    62.32  30.0  1
 8J9  Var_18    H272  C27  C26  C22   -59.83  30.0  3
 8J9  Var_19    H271  C27  C26  C22    56.87  30.0  3
 8J9  Var_20    H031  C03  C02  C01    57.90  30.0  2
 8J9  Var_21    H032  C03  C02  C01   -56.89  30.0  2
 8J9  Var_22    H042  C04  C03  C02  -175.22  30.0  1
 8J9  Var_23    H041  C04  C03  C02   -58.91  30.0  1
 8J9  Var_24    H011  C01  C02  C03  -179.83  30.0  3
 8J9  Var_25    H013  C01  C02  C03   -59.52  30.0  3
 8J9  Var_26    H012  C01  C02  C03    60.31  30.0  3
 8J9  Var_27    H021  C02  C03  C04   -59.78  30.0  3
 8J9  Var_28    H022  C02  C03  C04    56.53  30.0  3
 8J9  Var_29    H031  C03  C04  C05  -176.38  30.0  3
 8J9  Var_30    H032  C03  C04  C05   -61.16  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
 8J9  chir_01  C22  N21  C26  C23  negativ
 8J9  chir_02  C05  N21  C06  C04  positiv
 8J9  chir_03  C08  N07  C09  C12  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
 8J9  plan-1  C14   0.020
 8J9  plan-1  C12   0.020
 8J9  plan-1  C13   0.020
 8J9  plan-1  C15   0.020
 8J9  plan-1  C16   0.020
 8J9  plan-1  C18   0.020
 8J9  plan-1  C19   0.020
 8J9  plan-1  O17   0.020
 8J9  plan-1  H141  0.020
 8J9  plan-1  H151  0.020
 8J9  plan-1  H181  0.020
 8J9  plan-1  H191  0.020
 8J9  plan-2  C27   0.020
 8J9  plan-2  C28   0.020
 8J9  plan-2  C29   0.020
 8J9  plan-2  C30   0.020
 8J9  plan-2  C31   0.020
 8J9  plan-2  C32   0.020
 8J9  plan-2  C33   0.020
 8J9  plan-2  H291  0.020
 8J9  plan-2  H301  0.020
 8J9  plan-2  H311  0.020
 8J9  plan-2  H321  0.020
 8J9  plan-2  H331  0.020
 8J9  plan-3  C05   0.020
 8J9  plan-3  C06   0.020
 8J9  plan-3  C08   0.020
 8J9  plan-3  N07   0.020
 8J9  plan-3  O20   0.020
 8J9  plan-3  H071  0.020
 8J9  plan-4  C22   0.020
 8J9  plan-4  C23   0.020
 8J9  plan-4  O24   0.020
 8J9  plan-4  O25   0.020
 8J9  plan-5  C08   0.020
 8J9  plan-5  C09   0.020
 8J9  plan-5  O10   0.020
 8J9  plan-5  O11   0.020

