# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 02:44:29 2020
#   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  71  41  .  2022-03-10  2022-03-10
;
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  OC    -1  -0.587  -2.5539   0.7320  -3.1379
 588  C24   C  C      0   0.318  -2.0208  -0.1835  -2.4934
 588  O7    O  O      0  -0.557  -0.8580  -0.6050  -2.5408
 588  C8    C  C      0   0.395  -2.9740  -0.9494  -1.5541
 588  O5    O  O      0  -0.491  -4.0145  -1.4262  -1.9745
 588  N4    N  NT     0  -0.631  -2.6025  -1.0835  -0.2473
 588  C2    C  CR6    0   0.242  -1.4294  -0.4895   0.2818
 588  C3    C  CR16   0  -0.233  -0.3896  -1.3146   0.6888
 588  C4    C  CR16   0  -0.320   0.7615  -0.7756   1.2323
 588  C5    C  CR6    0   0.167   0.8890   0.6037   1.3997
 588  C6    C  CR16   0  -0.389  -0.1677   1.4124   1.0165
 588  C1    C  CR6    0   0.164  -1.3319   0.8966   0.4429
 588  C17   C  C1     0  -0.236  -2.4110   1.7907   0.0329
 588  C18   C  C1     0  -0.396  -2.2573   3.0859  -0.2550
 588  C19   C  C      0   0.522  -3.4138   3.9257  -0.6395
 588  O1    O  O      0  -0.497  -4.5705   3.5202  -0.6214
 588  N3    N  NH2    0  -0.820  -3.0887   5.1775  -1.0071
 588  C7    C  CH2    0  -0.522   2.1470   1.2212   1.9326
 588  C9    C  CH1    0  -0.202   3.0370   1.7782   0.8010
 588  N1    N  NC1    0  -0.753   2.3314   2.7691   0.0192
 588  S1    S  S      0   1.350   2.3953   4.3657   0.3269
 588  O4    O  OS     0  -0.671   2.5171   4.5220   1.7706
 588  O2    O  OS     0  -0.666   1.2714   4.9786  -0.3662
 588  C20   C  CH3    0  -0.788   3.8927   4.9718  -0.4159
 588  C11   C  C      0   0.572   3.4670   0.6627  -0.1559
 588  O8    O  O      0  -0.479   3.1029   0.6425  -1.3217
 588  N2    N  NH1    0  -0.645   4.2366  -0.2812   0.3904
 588  C12   C  CH2    0  -0.233   4.6852  -1.4470  -0.3464
 588  C13   C  CH2    0  -0.477   5.5406  -2.3437   0.5318
 588  C15   C  CH2    0  -0.411   5.9947  -3.5933  -0.2106
 588  C14   C  CH2    0  -0.420   6.8649  -4.5087   0.6406
 588  C16   C  CH3    0  -0.662   7.3021  -5.7628  -0.1031
 588  C26   C  C      0   0.275  -3.3755  -1.8837   0.6402
 588  C27   C  C1     0  -0.277  -3.8890  -1.2708   1.7800
 588  C28   C  C1     0  -0.272  -4.6550  -1.9863   2.6866
 588  C29   C  C1     0  -0.250  -4.9400  -3.3209   2.4345
 588  C30   C  C1     0  -0.308  -4.4485  -3.9207   1.2846
 588  C25   C  C      0  -0.060  -3.6388  -3.2315   0.3832
 588  C31   C  C      0   0.373  -3.0578  -3.9985  -0.7967
 588  O9    O  O      0  -0.574  -1.8616  -3.7891  -1.0640
 588  O10   O  OC    -1  -0.600  -3.8249  -4.8056  -1.3546
 588  H3    H  HCR6   0   0.262  -0.4907  -2.3807   0.5355
 588  H4    H  HCR6   0   0.244   1.5719  -1.4326   1.5271
 588  H6    H  HCR6   0   0.235  -0.0969   2.4769   1.1942
 588  H17   H  H      0   0.256  -3.4077   1.3695  -0.0427
 588  H18   H  H      0   0.254  -1.2754   3.5489  -0.2530
 588  HN31  H  HNH2   0   0.403  -2.1344   5.4901  -1.0517
 588  HN32  H  HNH2   0   0.400  -3.8013   5.8230  -1.3058
 588  H71   H  HCH2   0   0.260   2.7144   0.4995   2.5229
 588  H72   H  HCH2   0   0.274   1.9162   2.0492   2.6039
 588  H9    H  HCH1   0   0.300   3.9393   2.2029   1.2544
 588  HN1   H  HNC1   0   0.420   2.1128   2.5036  -0.9356
 588  H201  H  HCH3   0   0.292   3.8540   4.7962  -1.4885
 588  H202  H  HCH3   0   0.300   3.9692   6.0390  -0.2150
 588  H203  H  HCH3   0   0.287   4.7453   4.4535   0.0176
 588  HN2   H  HNH1   0   0.406   4.5483  -0.1725   1.3424
 588  H121  H  HCH2   0   0.235   5.2548  -1.1345  -1.2258
 588  H122  H  HCH2   0   0.234   3.8170  -2.0026  -0.7113
 588  H131  H  HCH2   0   0.230   4.9742  -2.6334   1.4230
 588  H132  H  HCH2   0   0.231   6.4152  -1.7865   0.8833
 588  H151  H  HCH2   0   0.215   6.5459  -3.3033  -1.1114
 588  H152  H  HCH2   0   0.216   5.1161  -4.1474  -0.5581
 588  H141  H  HCH2   0   0.214   6.3168  -4.7899   1.5450
 588  H142  H  HCH2   0   0.213   7.7472  -3.9576   0.9801
 588  H161  H  HCH3   0   0.227   7.9167  -6.4074   0.5259
 588  H162  H  HCH3   0   0.217   6.4401  -6.3462  -0.4328
 588  H163  H  HCH3   0   0.217   7.8859  -5.5118  -0.9907
 588  H27   H  H      0   0.255  -3.6868  -0.2219   1.9609
 588  H28   H  H      0   0.254  -5.0379  -1.4986   3.5735
 588  H29   H  H      0   0.250  -5.5473  -3.8903   3.1264
 588  H30   H  H      0   0.247  -4.6827  -4.9587   1.0856

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   deloc     1.240  0.020  1.240
 588  C24  O7    deloc     1.238  0.020  1.238
 588  C24  C8    single    1.542  0.020  1.542
 588  C8   O5    double    1.219  0.020  1.219
 588  C8   N4    single    1.365  0.020  1.365
 588  N4   C2    single    1.417  0.020  1.417
 588  N4   C26   single    1.423  0.020  1.423
 588  C2   C3    aromatic  1.388  0.020  1.388
 588  C2   C1    aromatic  1.399  0.020  1.399
 588  C3   C4    aromatic  1.382  0.020  1.382
 588  C3   H3    single    0.930  0.020  1.080
 588  C4   C5    aromatic  1.395  0.020  1.395
 588  C4   H4    single    0.930  0.020  1.080
 588  C5   C6    aromatic  1.385  0.020  1.385
 588  C5   C7    single    1.499  0.020  1.499
 588  C6   C1    aromatic  1.397  0.020  1.397
 588  C6   H6    single    0.930  0.020  1.080
 588  C1   C17   single    1.460  0.020  1.460
 588  C17  C18   double    1.336  0.020  1.336
 588  C17  H17   single    0.930  0.020  1.080
 588  C18  C19   single    1.480  0.020  1.480
 588  C18  H18   single    0.930  0.020  1.080
 588  C19  O1    double    1.226  0.020  1.226
 588  C19  N3    single    1.345  0.020  1.345
 588  N3   HN31  single    0.860  0.020  1.020
 588  N3   HN32  single    0.860  0.020  1.020
 588  C7   C9    single    1.544  0.020  1.544
 588  C7   H71   single    0.970  0.020  1.090
 588  C7   H72   single    0.970  0.020  1.090
 588  C9   N1    single    1.446  0.020  1.446
 588  C9   C11   single    1.531  0.020  1.531
 588  C9   H9    single    0.970  0.020  1.090
 588  N1   S1    single    1.627  0.020  1.627
 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    1.778  0.020  1.778
 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    1.222  0.020  1.222
 588  C11  N2    single    1.335  0.020  1.335
 588  N2   C12   single    1.450  0.020  1.450
 588  N2   HN2   single    0.860  0.020  1.020
 588  C12  C13   single    1.519  0.020  1.519
 588  C12  H121  single    0.970  0.020  1.090
 588  C12  H122  single    0.970  0.020  1.090
 588  C13  C15   single    1.523  0.020  1.523
 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  1.392  0.020  1.392
 588  C26  C25   aromatic  1.397  0.020  1.397
 588  C27  C28   aromatic  1.386  0.020  1.386
 588  C27  H27   single    0.930  0.020  1.080
 588  C28  C29   aromatic  1.388  0.020  1.388
 588  C28  H28   single    0.930  0.020  1.080
 588  C29  C30   aromatic  1.387  0.020  1.387
 588  C29  H29   single    0.930  0.020  1.080
 588  C30  C25   aromatic  1.394  0.020  1.394
 588  C30  H30   single    0.930  0.020  1.080
 588  C25  C31   single    1.523  0.020  1.523
 588  C31  O9    deloc     1.243  0.020  1.243
 588  C31  O10   deloc     1.245  0.020  1.245

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  C8    C24  O7    115.78  3.000
 588  C8    C24  O6    114.68  3.000
 588  O7    C24  O6    129.45  3.000
 588  N4    C8   O5    121.59  3.000
 588  N4    C8   C24   117.63  3.000
 588  O5    C8   C24   120.77  3.000
 588  C26   N4   C2    116.90  3.000
 588  C26   N4   C8    120.29  3.000
 588  C2    N4   C8    122.78  3.000
 588  C1    C2   C3    120.19  3.000
 588  C1    C2   N4    121.06  3.000
 588  C3    C2   N4    118.70  3.000
 588  H3    C3   C4    121.18  3.000
 588  H3    C3   C2    118.30  3.000
 588  C4    C3   C2    120.48  3.000
 588  H4    C4   C5    119.88  3.000
 588  H4    C4   C3    119.54  3.000
 588  C5    C4   C3    120.57  3.000
 588  C7    C5   C6    119.88  3.000
 588  C7    C5   C4    121.76  3.000
 588  C6    C5   C4    118.32  3.000
 588  H6    C6   C1    119.04  3.000
 588  H6    C6   C5    118.65  3.000
 588  C1    C6   C5    122.29  3.000
 588  C17   C1   C6    120.35  3.000
 588  C17   C1   C2    121.53  3.000
 588  C6    C1   C2    118.12  3.000
 588  H17   C17  C18   117.85  3.000
 588  H17   C17  C1    117.45  3.000
 588  C18   C17  C1    124.70  3.000
 588  H18   C18  C19   117.72  3.000
 588  H18   C18  C17   121.15  3.000
 588  C19   C18  C17   121.09  3.000
 588  N3    C19  O1    122.69  3.000
 588  N3    C19  C18   114.23  3.000
 588  O1    C19  C18   123.08  3.000
 588  HN32  N3   HN31  117.35  3.000
 588  HN32  N3   C19   120.46  3.000
 588  HN31  N3   C19   122.08  3.000
 588  H72   C7   H71   106.21  3.000
 588  H72   C7   C9    107.41  3.000
 588  H71   C7   C9    109.59  3.000
 588  H72   C7   C5    110.73  3.000
 588  H71   C7   C5    110.86  3.000
 588  C9    C7   C5    111.83  3.000
 588  H9    C9   C11   108.05  3.000
 588  H9    C9   N1    111.10  3.000
 588  C11   C9   N1    107.36  3.000
 588  H9    C9   C7    108.14  3.000
 588  C11   C9   C7    110.93  3.000
 588  N1    C9   C7    111.24  3.000
 588  HN1   N1   S1    116.30  3.000
 588  HN1   N1   C9    115.75  3.000
 588  S1    N1   C9    123.43  3.000
 588  C20   S1   O2    107.93  3.000
 588  C20   S1   O4    107.88  3.000
 588  O2    S1   O4    119.41  3.000
 588  C20   S1   N1    106.77  3.000
 588  O2    S1   N1    107.02  3.000
 588  O4    S1   N1    107.21  3.000
 588  H203  C20  H202  109.78  3.000
 588  H203  C20  H201  110.12  3.000
 588  H202  C20  H201  110.05  3.000
 588  H203  C20  S1    109.34  3.000
 588  H202  C20  S1    108.43  3.000
 588  H201  C20  S1    109.09  3.000
 588  N2    C11  O8    123.42  3.000
 588  N2    C11  C9    114.91  3.000
 588  O8    C11  C9    121.65  3.000
 588  HN2   N2   C12   118.10  3.000
 588  HN2   N2   C11   119.26  3.000
 588  C12   N2   C11   122.61  3.000
 588  H122  C12  H121  106.89  3.000
 588  H122  C12  C13   109.89  3.000
 588  H121  C12  C13   109.90  3.000
 588  H122  C12  N2    109.41  3.000
 588  H121  C12  N2    109.87  3.000
 588  C13   C12  N2    110.79  3.000
 588  H132  C13  H131  106.65  3.000
 588  H132  C13  C15   109.63  3.000
 588  H131  C13  C15   109.50  3.000
 588  H132  C13  C12   109.58  3.000
 588  H131  C13  C12   109.60  3.000
 588  C15   C13  C12   111.75  3.000
 588  H152  C15  H151  106.07  3.000
 588  H152  C15  C14   109.37  3.000
 588  H151  C15  C14   109.35  3.000
 588  H152  C15  C13   109.31  3.000
 588  H151  C15  C13   109.50  3.000
 588  C14   C15  C13   113.02  3.000
 588  H142  C14  H141  106.08  3.000
 588  H142  C14  C16   109.57  3.000
 588  H141  C14  C16   109.63  3.000
 588  H142  C14  C15   109.35  3.000
 588  H141  C14  C15   109.28  3.000
 588  C16   C14  C15   112.71  3.000
 588  H163  C16  H162  107.43  3.000
 588  H163  C16  H161  107.67  3.000
 588  H162  C16  H161  107.66  3.000
 588  H163  C16  C14   111.19  3.000
 588  H162  C16  C14   111.16  3.000
 588  H161  C16  C14   111.53  3.000
 588  C25   C26  C27   120.38  3.000
 588  C25   C26  N4    122.01  3.000
 588  C27   C26  N4    117.60  3.000
 588  H27   C27  C28   119.59  3.000
 588  H27   C27  C26   119.61  3.000
 588  C28   C27  C26   120.80  3.000
 588  H28   C28  C29   120.64  3.000
 588  H28   C28  C27   119.94  3.000
 588  C29   C28  C27   119.42  3.000
 588  H29   C29  C30   120.08  3.000
 588  H29   C29  C28   120.33  3.000
 588  C30   C29  C28   119.59  3.000
 588  H30   C30  C25   118.74  3.000
 588  H30   C30  C29   119.37  3.000
 588  C25   C30  C29   121.88  3.000
 588  C31   C25  C30   118.28  3.000
 588  C31   C25  C26   123.82  3.000
 588  C30   C25  C26   117.87  3.000
 588  O10   C31  O9    127.26  3.000
 588  O10   C31  C25   116.01  3.000
 588  O9    C31  C25   116.67  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_30  C2    N4   C8   C24     0.00   0.0  0
 588  CONST_31  C26   N4   C8   C24   180.00   0.0  0
 588  CONST_32  C2    N4   C8   O5    180.00   0.0  0
 588  CONST_33  C26   N4   C8   O5      0.00   0.0  0
 588  CONST_34  C12   N2   C11  C9    180.00   0.0  0
 588  CONST_35  C12   N2   C11  O8      0.00   0.0  0
 588  CONST_36  HN31  N3   C19  C18     0.00   0.0  0
 588  CONST_37  HN32  N3   C19  C18   180.00   0.0  0
 588  CONST_38  HN2   N2   C11  C9      0.00   0.0  0
 588  Var_01    C27   C26  N4   C2     60.06  30.0  2
 588  Var_02    C26   N4   C2   C3     65.26  30.0  3
 588  Var_03    C18   C17  C1   C2   -157.28  30.0  2
 588  Var_04    C9    C7   C5   C4     99.16  30.0  2
 588  Var_05    O9    C31  C25  C26    41.72  30.0  2
 588  Var_06    C19   C18  C17  C1   -178.87   0.0  2
 588  Var_07    O5    C8   C24  O6     52.89  30.0  2
 588  Var_08    O1    C19  C18  C17     5.52  30.0  2
 588  Var_09    O4    S1   N1   C9    -33.35  30.0  3
 588  Var_10    C13   C12  N2   C11  -179.89  30.0  3
 588  Var_11    C15   C13  C12  N2    178.56  30.0  3
 588  Var_12    C14   C15  C13  C12   179.53  30.0  3
 588  Var_13    C16   C14  C15  C13   179.37  30.0  3
 588  Var_14    H201  C20  S1   N1     60.86  30.0  3
 588  Var_15    H161  C16  C14  C15  -179.54  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-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

