# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 20:26:31 2021
#   Inital geometry file: a 188 line input string
#   Ligand name: 2-[{2-[(1E)-3-amino-3-oxoprop-1-en-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(carboxycarbonyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(\C=C\C(N)=O)c1)N[S](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
 588  588  '2-[{2-[(1E)-3-amino-3-oxoprop-1-en-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(carboxycarbonyl)amino]benzoic acid'  ligand  73  41  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_588
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
 588  O6    O  OH1   0  -0.554  34.3317  29.4398  23.6050
 588  C24   C  C     0   0.458  33.3380  28.5735  23.6873
 588  O7    O  O     0  -0.392  32.4128  28.7446  24.4256
 588  C8    C  C     0   0.391  33.4788  27.2835  22.8722
 588  O5    O  O     0  -0.405  33.4913  26.2291  23.4609
 588  N4    N  NT    0  -0.633  33.6326  27.4295  21.5248
 588  C2    C  CR6   0   0.136  33.1815  28.6180  20.8785
 588  C3    C  CR16  0  -0.238  31.8940  29.0757  21.1122
 588  C4    C  CR16  0  -0.294  31.4342  30.2122  20.4673
 588  C5    C  CR6   0   0.162  32.2347  30.8765  19.5484
 588  C6    C  CR16  0  -0.380  33.5149  30.3923  19.3056
 588  C1    C  CR6   0   0.160  34.0121  29.2696  19.9585
 588  C17   C  C1    0  -0.287  35.3692  28.7820  19.6988
 588  C18   C  C1    0  -0.338  35.9332  28.7642  18.4915
 588  C19   C  C     0   0.507  37.3213  28.3215  18.1969
 588  O1    O  O     0  -0.492  37.8597  28.6698  17.1539
 588  N3    N  NH2   0  -0.811  37.9271  27.5415  19.1054
 588  C7    C  CH2   0  -0.556  31.7235  32.0759  18.8061
 588  C9    C  CH1   0  -0.180  31.2492  31.7250  17.3849
 588  N1    N  NC1   0  -0.771  30.7056  32.9486  16.7993
 588  S1    S  S     0   1.338  30.5236  32.9789  15.1430
 588  O4    O  OS    0  -0.661  30.1706  31.6201  14.7542
 588  O2    O  OS    0  -0.659  31.6643  33.6097  14.4938
 588  C20   C  CH3   0  -0.784  29.1172  34.0389  14.9561
 588  C11   C  C     0   0.561  30.1942  30.6211  17.4531
 588  O8    O  O     0  -0.482  30.5135  29.4511  17.3211
 588  N2    N  NH1   0  -0.622  28.9620  31.0419  17.7623
 588  C12   C  CH2   0  -0.270  27.8277  30.1669  17.9686
 588  C13   C  CH2   0  -0.463  26.8652  30.7459  18.9952
 588  C15   C  CH2   0  -0.412  27.4820  30.9400  20.3749
 588  C14   C  CH2   0  -0.415  26.4836  31.4372  21.4123
 588  C16   C  CH3   0  -0.662  27.1170  31.6491  22.7804
 588  C26   C  CR6   0   0.321  33.9087  26.2891  20.7189
 588  C27   C  CR16  0  -0.263  33.1000  26.0563  19.6142
 588  C28   C  CR16  0  -0.244  33.3235  24.9620  18.7952
 588  C29   C  CR16  0  -0.239  34.3430  24.0704  19.0896
 588  C30   C  CR16  0  -0.272  35.1371  24.2872  20.2023
 588  C25   C  CR6   0  -0.051  34.9507  25.4022  21.0167
 588  C31   C  C     0   0.511  35.9037  25.5408  22.1522
 588  O9    O  O     0  -0.410  36.3747  24.6006  22.7359
 588  O10   O  OH1   0  -0.610  36.2463  26.8012  22.4092
 588  HO6   H  HOH1  0   0.492  35.0521  29.1564  23.0247
 588  H3    H  HCR6  0   0.292  31.2322  28.5315  21.7738
 588  H4    H  HCR6  0   0.262  30.4324  30.5674  20.6710
 588  H6    H  HCR6  0   0.266  34.1604  30.9210  18.6145
 588  H17   H  H     0   0.271  35.9198  28.4300  20.5640
 588  H18   H  H     0   0.279  35.3872  29.1187  17.6243
 588  HN31  H  HNH2  0   0.408  38.8741  27.2352  18.9533
 588  HN32  H  HNH2  0   0.397  37.4678  27.2028  19.9310
 588  H71   H  HCH2  0   0.290  32.5141  32.8257  18.7222
 588  H72   H  HCH2  0   0.277  30.9010  32.5372  19.3568
 588  H9    H  HCH1  0   0.287  32.1012  31.3314  16.8220
 588  HN1   H  HNC1  0   0.425  31.1578  33.7954  17.1311
 588  H201  H  HCH3  0   0.300  29.3451  35.0184  15.3703
 588  H202  H  HCH3  0   0.307  28.9122  34.1273  13.8906
 588  H203  H  HCH3  0   0.292  28.2655  33.5991  15.4676
 588  HN2   H  HNH1  0   0.395  28.7984  32.0374  17.7779
 588  H121  H  HCH2  0   0.239  28.1970  29.1991  18.3092
 588  H122  H  HCH2  0   0.244  27.3033  29.9966  17.0234
 588  H131  H  HCH2  0   0.237  26.0105  30.0680  19.0654
 588  H132  H  HCH2  0   0.226  26.4676  31.6990  18.6300
 588  H151  H  HCH2  0   0.212  28.3108  31.6529  20.3127
 588  H152  H  HCH2  0   0.210  27.9170  29.9924  20.7131
 588  H141  H  HCH2  0   0.214  25.6585  30.7233  21.4945
 588  H142  H  HCH2  0   0.213  26.0399  32.3758  21.0660
 588  H161  H  HCH3  0   0.217  27.9299  32.3758  22.7281
 588  H162  H  HCH3  0   0.227  26.3896  32.0170  23.5050
 588  H163  H  HCH3  0   0.217  27.5333  30.7191  23.1718
 588  H27   H  HCR6  0   0.283  32.2876  26.7348  19.3899
 588  H28   H  HCR6  0   0.278  32.6879  24.8046  17.9345
 588  H29   H  HCR6  0   0.273  34.5185  23.2094  18.4597
 588  H30   H  HCR6  0   0.279  35.9320  23.5906  20.4316
 588  H10   H  HOH1  0   0.497  36.8856  26.8292  23.1390

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
 588  O6   C24   single    1.321  0.020  1.321
 588  O6   HO6   single    0.850  0.020  0.980
 588  C24  O7    double    1.196  0.020  1.196
 588  C24  C8    single    1.532  0.020  1.532
 588  C8   O5    double    1.208  0.020  1.208
 588  C8   N4    single    1.364  0.020  1.364
 588  N4   C2    single    1.426  0.020  1.426
 588  N4   C26   single    1.423  0.020  1.423
 588  C2   C3    aromatic  1.386  0.020  1.386
 588  C2   C1    aromatic  1.400  0.020  1.400
 588  C3   C4    aromatic  1.385  0.020  1.385
 588  C3   H3    single    0.930  0.020  1.080
 588  C4   C5    aromatic  1.388  0.020  1.388
 588  C4   H4    single    0.930  0.020  1.080
 588  C5   C6    aromatic  1.390  0.020  1.390
 588  C5   C7    single    1.500  0.020  1.500
 588  C6   C1    aromatic  1.391  0.020  1.391
 588  C6   H6    single    0.930  0.020  1.080
 588  C1   C17   single    1.465  0.020  1.465
 588  C17  C18   double    1.333  0.020  1.333
 588  C17  H17   single    0.930  0.020  1.080
 588  C18  C19   single    1.486  0.020  1.486
 588  C18  H18   single    0.930  0.020  1.080
 588  C19  O1    double    1.224  0.020  1.224
 588  C19  N3    single    1.342  0.020  1.342
 588  N3   HN31  single    0.860  0.020  1.020
 588  N3   HN32  single    0.860  0.020  1.020
 588  C7   C9    single    1.539  0.020  1.539
 588  C7   H71   single    0.970  0.020  1.090
 588  C7   H72   single    0.970  0.020  1.090
 588  C9   N1    single    1.461  0.020  1.461
 588  C9   C11   single    1.529  0.020  1.529
 588  C9   H9    single    0.970  0.020  1.090
 588  N1   S1    single    1.667  0.020  1.667
 588  N1   HN1   single    0.890  0.020  1.040
 588  S1   O4    double    1.457  0.020  1.457
 588  S1   O2    double    1.456  0.020  1.456
 588  S1   C20   single    1.771  0.020  1.771
 588  C20  H201  single    0.970  0.020  1.090
 588  C20  H202  single    0.970  0.020  1.090
 588  C20  H203  single    0.970  0.020  1.090
 588  C11  O8    double    1.220  0.020  1.220
 588  C11  N2    single    1.338  0.020  1.338
 588  N2   C12   single    1.447  0.020  1.447
 588  N2   HN2   single    0.860  0.020  1.020
 588  C12  C13   single    1.522  0.020  1.522
 588  C12  H121  single    0.970  0.020  1.090
 588  C12  H122  single    0.970  0.020  1.090
 588  C13  C15   single    1.524  0.020  1.524
 588  C13  H131  single    0.970  0.020  1.090
 588  C13  H132  single    0.970  0.020  1.090
 588  C15  C14   single    1.523  0.020  1.523
 588  C15  H151  single    0.970  0.020  1.090
 588  C15  H152  single    0.970  0.020  1.090
 588  C14  C16   single    1.522  0.020  1.522
 588  C14  H141  single    0.970  0.020  1.090
 588  C14  H142  single    0.970  0.020  1.090
 588  C16  H161  single    0.970  0.020  1.090
 588  C16  H162  single    0.970  0.020  1.090
 588  C16  H163  single    0.970  0.020  1.090
 588  C26  C27   aromatic  1.389  0.020  1.389
 588  C26  C25   aromatic  1.400  0.020  1.400
 588  C27  C28   aromatic  1.385  0.020  1.385
 588  C27  H27   single    0.930  0.020  1.080
 588  C28  C29   aromatic  1.386  0.020  1.386
 588  C28  H28   single    0.930  0.020  1.080
 588  C29  C30   aromatic  1.384  0.020  1.384
 588  C29  H29   single    0.930  0.020  1.080
 588  C30  C25   aromatic  1.393  0.020  1.393
 588  C30  H30   single    0.930  0.020  1.080
 588  C25  C31   single    1.489  0.020  1.489
 588  C31  O9    double    1.203  0.020  1.203
 588  C31  O10   single    1.331  0.020  1.331
 588  O10  H10   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
 588  HO6   O6   C24   113.92  3.000
 588  C8    C24  O7    121.32  3.000
 588  C8    C24  O6    116.74  3.000
 588  O7    C24  O6    121.78  3.000
 588  N4    C8   O5    125.01  3.000
 588  N4    C8   C24   116.47  3.000
 588  O5    C8   C24   118.47  3.000
 588  C26   N4   C2    118.19  3.000
 588  C26   N4   C8    119.70  3.000
 588  C2    N4   C8    120.08  3.000
 588  C1    C2   C3    120.53  3.000
 588  C1    C2   N4    119.87  3.000
 588  C3    C2   N4    119.50  3.000
 588  H3    C3   C4    119.61  3.000
 588  H3    C3   C2    120.32  3.000
 588  C4    C3   C2    120.04  3.000
 588  H4    C4   C5    120.09  3.000
 588  H4    C4   C3    119.27  3.000
 588  C5    C4   C3    120.63  3.000
 588  C7    C5   C6    120.39  3.000
 588  C7    C5   C4    120.91  3.000
 588  C6    C5   C4    118.69  3.000
 588  H6    C6   C1    118.71  3.000
 588  H6    C6   C5    119.35  3.000
 588  C1    C6   C5    121.91  3.000
 588  C17   C1   C6    121.11  3.000
 588  C17   C1   C2    120.73  3.000
 588  C6    C1   C2    118.17  3.000
 588  H17   C17  C18   120.25  3.000
 588  H17   C17  C1    115.91  3.000
 588  C18   C17  C1    123.84  3.000
 588  H18   C18  C19   114.15  3.000
 588  H18   C18  C17   120.47  3.000
 588  C19   C18  C17   125.36  3.000
 588  N3    C19  O1    122.92  3.000
 588  N3    C19  C18   117.42  3.000
 588  O1    C19  C18   119.66  3.000
 588  HN32  N3   HN31  116.88  3.000
 588  HN32  N3   C19   123.12  3.000
 588  HN31  N3   C19   119.95  3.000
 588  H72   C7   H71   107.08  3.000
 588  H72   C7   C9    109.26  3.000
 588  H71   C7   C9    107.97  3.000
 588  H72   C7   C5    110.17  3.000
 588  H71   C7   C5    109.88  3.000
 588  C9    C7   C5    112.31  3.000
 588  H9    C9   C11   107.49  3.000
 588  H9    C9   N1    112.62  3.000
 588  C11   C9   N1    111.46  3.000
 588  H9    C9   C7    108.49  3.000
 588  C11   C9   C7    109.64  3.000
 588  N1    C9   C7    107.09  3.000
 588  HN1   N1   S1    110.99  3.000
 588  HN1   N1   C9    113.67  3.000
 588  S1    N1   C9    117.01  3.000
 588  C20   S1   O2    108.41  3.000
 588  C20   S1   O4    109.74  3.000
 588  O2    S1   O4    118.35  3.000
 588  C20   S1   N1    101.68  3.000
 588  O2    S1   N1    111.43  3.000
 588  O4    S1   N1    105.95  3.000
 588  H203  C20  H202  110.24  3.000
 588  H203  C20  H201  110.46  3.000
 588  H202  C20  H201  109.82  3.000
 588  H203  C20  S1    109.30  3.000
 588  H202  C20  S1    107.54  3.000
 588  H201  C20  S1    109.42  3.000
 588  N2    C11  O8    124.58  3.000
 588  N2    C11  C9    114.75  3.000
 588  O8    C11  C9    120.47  3.000
 588  HN2   N2   C12   117.85  3.000
 588  HN2   N2   C11   117.59  3.000
 588  C12   N2   C11   124.36  3.000
 588  H122  C12  H121  107.10  3.000
 588  H122  C12  C13   109.81  3.000
 588  H121  C12  C13   109.95  3.000
 588  H122  C12  N2    110.27  3.000
 588  H121  C12  N2    108.40  3.000
 588  C13   C12  N2    111.21  3.000
 588  H132  C13  H131  106.09  3.000
 588  H132  C13  C15   109.76  3.000
 588  H131  C13  C15   109.72  3.000
 588  H132  C13  C12   109.62  3.000
 588  H131  C13  C12   107.57  3.000
 588  C15   C13  C12   113.79  3.000
 588  H152  C15  H151  106.26  3.000
 588  H152  C15  C14   109.40  3.000
 588  H151  C15  C14   108.80  3.000
 588  H152  C15  C13   109.26  3.000
 588  H151  C15  C13   109.75  3.000
 588  C14   C15  C13   113.14  3.000
 588  H142  C14  H141  106.12  3.000
 588  H142  C14  C16   109.49  3.000
 588  H141  C14  C16   109.70  3.000
 588  H142  C14  C15   109.28  3.000
 588  H141  C14  C15   109.42  3.000
 588  C16   C14  C15   112.63  3.000
 588  H163  C16  H162  107.67  3.000
 588  H163  C16  H161  107.48  3.000
 588  H162  C16  H161  107.70  3.000
 588  H163  C16  C14   111.24  3.000
 588  H162  C16  C14   111.50  3.000
 588  H161  C16  C14   111.06  3.000
 588  C25   C26  C27   119.76  3.000
 588  C25   C26  N4    122.09  3.000
 588  C27   C26  N4    118.14  3.000
 588  H27   C27  C28   119.61  3.000
 588  H27   C27  C26   119.80  3.000
 588  C28   C27  C26   120.59  3.000
 588  H28   C28  C29   120.52  3.000
 588  H28   C28  C27   119.39  3.000
 588  C29   C28  C27   120.09  3.000
 588  H29   C29  C30   120.01  3.000
 588  H29   C29  C28   120.52  3.000
 588  C30   C29  C28   119.47  3.000
 588  H30   C30  C25   119.32  3.000
 588  H30   C30  C29   119.42  3.000
 588  C25   C30  C29   121.24  3.000
 588  C31   C25  C30   115.77  3.000
 588  C31   C25  C26   125.42  3.000
 588  C30   C25  C26   118.82  3.000
 588  O10   C31  O9    123.07  3.000
 588  O10   C31  C25   113.59  3.000
 588  O9    C31  C25   123.23  3.000
 588  H10   O10  C31   110.00  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
 588  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 588  CONST_02  C5    C6   C1   C2      0.00   0.0  0
 588  CONST_03  C6    C1   C2   C3      0.00   0.0  0
 588  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 588  CONST_05  C1    C2   C3   C4      0.00   0.0  0
 588  CONST_06  C1    C6   C5   C4      0.00   0.0  0
 588  CONST_07  C29   C28  C27  C26     0.00   0.0  0
 588  CONST_08  C29   C30  C25  C26     0.00   0.0  0
 588  CONST_09  C30   C25  C26  C27     0.00   0.0  0
 588  CONST_10  C30   C29  C28  C27     0.00   0.0  0
 588  CONST_11  C25   C26  C27  C28     0.00   0.0  0
 588  CONST_12  C25   C30  C29  C28     0.00   0.0  0
 588  CONST_13  C4    C3   C2   N4    180.00   0.0  0
 588  CONST_14  C6    C1   C2   N4    180.00   0.0  0
 588  CONST_15  C28   C27  C26  N4    180.00   0.0  0
 588  CONST_16  C30   C25  C26  N4    180.00   0.0  0
 588  CONST_17  C17   C1   C2   C3    180.00   0.0  0
 588  CONST_18  C7    C5   C4   C3    180.00   0.0  0
 588  CONST_19  C17   C1   C6   C5    180.00   0.0  0
 588  CONST_20  C7    C5   C6   C1    180.00   0.0  0
 588  CONST_21  C31   C25  C26  C27   180.00   0.0  0
 588  CONST_22  C31   C25  C30  C29   180.00   0.0  0
 588  CONST_23  H4    C4   C3   C2    180.00   0.0  0
 588  CONST_24  H6    C6   C1   C2    180.00   0.0  0
 588  CONST_25  H3    C3   C4   C5    180.00   0.0  0
 588  CONST_26  H28   C28  C27  C26   180.00   0.0  0
 588  CONST_27  H30   C30  C25  C26   180.00   0.0  0
 588  CONST_28  H29   C29  C28  C27   180.00   0.0  0
 588  CONST_29  H27   C27  C28  C29   180.00   0.0  0
 588  CONST_31  C26   N4   C8   C24   180.00   0.0  0
 588  CONST_33  C26   N4   C8   O5      0.00   0.0  0
 588  CONST_34  H10   O10  C31  C25   180.00   0.0  0
 588  CONST_35  C12   N2   C11  C9    180.00   0.0  0
 588  CONST_36  C12   N2   C11  O8      0.00   0.0  0
 588  CONST_37  HN31  N3   C19  C18   180.00   0.0  0
 588  CONST_38  HN32  N3   C19  C18     0.00   0.0  0
 588  CONST_39  HN2   N2   C11  C9      0.00   0.0  0
 588  CONST_40  HO6   O6   C24  O7    180.00   0.0  0
 588  Var_01    C27   C26  N4   C2    -36.11  30.0  2
 588  Var_02    C26   N4   C2   C3    113.63  30.0  2
 588  Var_03    C18   C17  C1   C2    141.07  30.0  2
 588  Var_04    C9    C7   C5   C4    -99.39  30.0  2
 588  Var_05    O9    C31  C25  C26   147.06  30.0  2
 588  Var_06    C19   C18  C17  C1    177.77   0.0  2
 588  Var_07    O5    C8   C24  O6    119.01  30.0  2
 588  Var_08    O1    C19  C18  C17  -160.42  30.0  2
 588  Var_09    O4    S1   N1   C9     34.19  30.0  3
 588  Var_10    C13   C12  N2   C11   148.14  30.0  3
 588  Var_11    C15   C13  C12  N2    -61.19  30.0  3
 588  Var_12    C14   C15  C13  C12  -176.38  30.0  3
 588  Var_13    C16   C14  C15  C13  -179.05  30.0  3
 588  Var_14    H201  C20  S1   N1     60.68  30.0  3
 588  Var_15    H161  C16  C14  C15    59.14  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
 588  chir_01  C9  C7  N1  C11  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
 588  plan-1  N4    0.020
 588  plan-1  C2    0.020
 588  plan-1  C3    0.020
 588  plan-1  C4    0.020
 588  plan-1  C5    0.020
 588  plan-1  C6    0.020
 588  plan-1  C1    0.020
 588  plan-1  C17   0.020
 588  plan-1  C7    0.020
 588  plan-1  H3    0.020
 588  plan-1  H4    0.020
 588  plan-1  H6    0.020
 588  plan-2  C25   0.020
 588  plan-2  C31   0.020
 588  plan-2  O9    0.020
 588  plan-2  O10   0.020
 588  plan-2  H10   0.020
 588  plan-3  C1    0.020
 588  plan-3  C17   0.020
 588  plan-3  C18   0.020
 588  plan-3  C19   0.020
 588  plan-3  H17   0.020
 588  plan-3  H18   0.020
 588  plan-4  N4    0.020
 588  plan-4  C26   0.020
 588  plan-4  C27   0.020
 588  plan-4  C28   0.020
 588  plan-4  C29   0.020
 588  plan-4  C30   0.020
 588  plan-4  C25   0.020
 588  plan-4  C31   0.020
 588  plan-4  H27   0.020
 588  plan-4  H28   0.020
 588  plan-4  H29   0.020
 588  plan-4  H30   0.020
 588  plan-5  C24   0.020
 588  plan-5  C8    0.020
 588  plan-5  O5    0.020
 588  plan-5  N4    0.020
 588  plan-5  C2    0.020
 588  plan-5  C26   0.020
 588  plan-6  C18   0.020
 588  plan-6  C19   0.020
 588  plan-6  O1    0.020
 588  plan-6  N3    0.020
 588  plan-6  HN31  0.020
 588  plan-6  HN32  0.020
 588  plan-7  C9    0.020
 588  plan-7  C11   0.020
 588  plan-7  O8    0.020
 588  plan-7  N2    0.020
 588  plan-7  C12   0.020
 588  plan-7  HN2   0.020
 588  plan-8  O6    0.020
 588  plan-8  C24   0.020
 588  plan-8  O7    0.020
 588  plan-8  C8    0.020
 588  plan-8  HO6   0.020

