# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 22:36:14 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cnc(nc1)N2CCN(CC2)C(=O)c3ccc(cc3)c4[nH]c5c(cccc5C(N)=O)n4
#
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
 L1S  L1S  'methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate'  ligand  59  36  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L1S
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
 L1S  O3   O  O     0  -0.494  -7.0700   0.6189  -2.5457
 L1S  C4   C  CR6   0   0.669   5.0368   0.0355  -0.3367
 L1S  C5   C  CH2   0  -0.298   2.5831   0.0518  -0.2852
 L1S  C6   C  CH2   0  -0.323   1.7245  -0.6412   0.7652
 L1S  N1   N  NT    0  -0.495   3.8638  -0.6137  -0.4183
 L1S  C8   C  CR6   0  -0.087  -0.8102  -1.9602   0.1842
 L1S  N2   N  NT    0  -0.455   1.6082  -2.0587   0.4692
 L1S  C9   C  CR16  0  -0.249  -1.6432  -1.7776  -0.9139
 L1S  C10  C  CR16  0  -0.296  -2.8882  -1.1934  -0.7582
 L1S  C11  C  CR6   0   0.018  -3.3378  -0.8103   0.5051
 L1S  C12  C  CR5   0   0.486  -4.6469  -0.1934   0.7013
 L1S  N3   N  NR15  0  -0.727  -5.4859   0.1092  -0.3273
 L1S  C13  C  CR56  0   0.341  -6.6053   0.6744   0.2040
 L1S  C14  C  CR6   0  -0.089  -7.7784   1.1773  -0.3680
 L1S  C15  C  C     0   0.523  -7.9407   1.1315  -1.8464
 L1S  N4   N  NH2   0  -0.823  -9.0520   1.6626  -2.3678
 L1S  C16  C  CR16  0  -0.331  -8.7162   1.6847   0.5251
 L1S  C17  C  CR16  0  -0.255  -8.4994   1.6952   1.9067
 L1S  C18  C  CR16  0  -0.336  -7.3319   1.1989   2.4584
 L1S  C19  C  CR56  0   0.166  -6.3726   0.6818   1.5918
 L1S  N5   N  N     0  -0.477  -5.1471   0.1358   1.8640
 L1S  C20  C  CR16  0  -0.278  -2.5110  -1.0232   1.6090
 L1S  C21  C  CR16  0  -0.238  -1.2576  -1.5850   1.4487
 L1S  O2   O  O     0  -0.479   0.5119  -3.7534  -0.5589
 L1S  C22  C  CH2   0  -0.323   2.9011  -2.7116   0.3600
 L1S  C23  C  CH2   0  -0.308   3.7644  -2.0350  -0.6945
 L1S  N    N  N     0  -0.468   5.0058   1.3587  -0.0999
 L1S  C3   C  CR16  0   0.026   6.1591   1.9802  -0.0247
 L1S  N6   N  N     0  -0.470   6.1624  -0.6801  -0.5006
 L1S  C24  C  CR16  0   0.021   7.3042  -0.0354  -0.4214
 L1S  C2   C  CR6   0  -0.268   7.3860   1.3357  -0.1786
 L1S  C1   C  C     0   0.587   8.6389   2.0923  -0.0859
 L1S  O1   O  O     0  -0.459   8.6949   3.2786   0.1448
 L1S  O    O  O2    0  -0.462   9.7058   1.3323  -0.2844
 L1S  C    C  CH3   0  -0.423  10.9872   1.9569  -0.2098
 L1S  H1   H  HCH2  0   0.249   2.0642   0.0300  -1.2497
 L1S  H2   H  HCH2  0   0.287   2.7320   1.0903  -0.0076
 L1S  H3   H  HCH2  0   0.260   2.1725  -0.5172   1.7546
 L1S  H4   H  HCH2  0   0.285   0.7488  -0.1643   0.7871
 L1S  H5   H  HCR6  0   0.272  -1.3162  -2.0766  -1.9009
 L1S  H6   H  HCR6  0   0.253  -3.5005  -1.0528  -1.6392
 L1S  H7   H  HNR5  0   0.426  -5.3420  -0.0337  -1.3146
 L1S  H8   H  HNH2  0   0.409  -9.1921   1.6405  -3.3646
 L1S  H9   H  HNH2  0   0.418  -9.7665   2.1067  -1.8201
 L1S  H10  H  HCR6  0   0.254  -9.6548   2.0886   0.1691
 L1S  H11  H  HCR6  0   0.264  -9.2671   2.1020   2.5508
 L1S  H12  H  HCR6  0   0.266  -7.1668   1.2099   3.5279
 L1S  H14  H  HCR6  0   0.265  -2.8525  -0.7431   2.5961
 L1S  H15  H  HCR6  0   0.275  -0.6294  -1.7365   2.3176
 L1S  H16  H  HCH2  0   0.261   3.3988  -2.6566   1.3321
 L1S  H17  H  HCH2  0   0.277   2.7664  -3.7600   0.1096
 L1S  H18  H  HCH2  0   0.253   3.3229  -2.1796  -1.6861
 L1S  H19  H  HCH2  0   0.285   4.7547  -2.4790  -0.7023
 L1S  H20  H  HCR6  0   0.277   6.1196   3.0477   0.1650
 L1S  H21  H  HCR6  0   0.278   8.1976  -0.6348  -0.5567
 L1S  H22  H  HCH3  0   0.240  11.0907   2.7457  -0.9542
 L1S  H23  H  HCH3  0   0.241  11.1708   2.3698   0.7815
 L1S  H24  H  HCH3  0   0.254  11.7107   1.1733  -0.4130
 L1S  C7   C  C     0   0.525   0.4981  -2.6602  -0.0112

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
 L1S  C17  C16  aromatic  1.399  0.020  1.399
 L1S  C17  C18  aromatic  1.383  0.020  1.383
 L1S  C16  C14  aromatic  1.391  0.020  1.391
 L1S  C18  C19  aromatic  1.392  0.020  1.392
 L1S  O3   C15  double    1.229  0.020  1.229
 L1S  C14  C15  single    1.488  0.020  1.488
 L1S  C14  C13  aromatic  1.399  0.020  1.399
 L1S  C15  N4   single    1.338  0.020  1.338
 L1S  C19  C13  aromatic  1.407  0.020  1.407
 L1S  C19  N5   aromatic  1.369  0.020  1.369
 L1S  C13  N3   aromatic  1.362  0.020  1.362
 L1S  N5   C12  aromatic  1.308  0.020  1.308
 L1S  N3   C12  aromatic  1.361  0.020  1.361
 L1S  C12  C11  single    1.460  0.020  1.460
 L1S  C11  C20  aromatic  1.395  0.020  1.395
 L1S  C11  C10  aromatic  1.395  0.020  1.395
 L1S  C20  C21  aromatic  1.383  0.020  1.383
 L1S  C10  C9   aromatic  1.384  0.020  1.384
 L1S  C3   N    aromatic  1.312  0.020  1.312
 L1S  C3   C2   aromatic  1.394  0.020  1.394
 L1S  O1   C1   double    1.210  0.020  1.210
 L1S  N    C4   aromatic  1.345  0.020  1.345
 L1S  C21  C8   aromatic  1.393  0.020  1.393
 L1S  C5   C6   single    1.523  0.020  1.523
 L1S  C5   N1   single    1.449  0.020  1.449
 L1S  C9   C8   aromatic  1.390  0.020  1.390
 L1S  C6   N2   single    1.453  0.020  1.453
 L1S  C8   C7   single    1.497  0.020  1.497
 L1S  C1   C2   single    1.467  0.020  1.467
 L1S  C1   O    single    1.325  0.020  1.325
 L1S  C2   C24  aromatic  1.395  0.020  1.395
 L1S  C4   N1   single    1.343  0.020  1.343
 L1S  C4   N6   aromatic  1.344  0.020  1.344
 L1S  N1   C23  single    1.451  0.020  1.451
 L1S  C7   N2   single    1.351  0.020  1.351
 L1S  C7   O2   double    1.223  0.020  1.223
 L1S  N2   C22  single    1.453  0.020  1.453
 L1S  O    C    single    1.427  0.020  1.427
 L1S  C24  N6   aromatic  1.314  0.020  1.314
 L1S  C23  C22  single    1.522  0.020  1.522
 L1S  C5   H1   single    0.970  0.020  1.090
 L1S  C5   H2   single    0.970  0.020  1.090
 L1S  C6   H3   single    0.970  0.020  1.090
 L1S  C6   H4   single    0.970  0.020  1.090
 L1S  C9   H5   single    0.930  0.020  1.080
 L1S  C10  H6   single    0.930  0.020  1.080
 L1S  N3   H7   single    0.860  0.020  1.020
 L1S  N4   H8   single    0.860  0.020  1.020
 L1S  N4   H9   single    0.860  0.020  1.020
 L1S  C16  H10  single    0.930  0.020  1.080
 L1S  C17  H11  single    0.930  0.020  1.080
 L1S  C18  H12  single    0.930  0.020  1.080
 L1S  C20  H14  single    0.930  0.020  1.080
 L1S  C21  H15  single    0.930  0.020  1.080
 L1S  C22  H16  single    0.970  0.020  1.090
 L1S  C22  H17  single    0.970  0.020  1.090
 L1S  C23  H18  single    0.970  0.020  1.090
 L1S  C23  H19  single    0.970  0.020  1.090
 L1S  C3   H20  single    0.930  0.020  1.080
 L1S  C24  H21  single    0.930  0.020  1.080
 L1S  C    H22  single    0.970  0.020  1.090
 L1S  C    H23  single    0.970  0.020  1.090
 L1S  C    H24  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
 L1S  N6   C4   N    124.39  3.000
 L1S  N6   C4   N1   117.82  3.000
 L1S  N    C4   N1   117.79  3.000
 L1S  H2   C5   H1   108.02  3.000
 L1S  H2   C5   N1   109.98  3.000
 L1S  H1   C5   N1   109.18  3.000
 L1S  H2   C5   C6   109.65  3.000
 L1S  H1   C5   C6   109.33  3.000
 L1S  N1   C5   C6   110.64  3.000
 L1S  H4   C6   H3   107.46  3.000
 L1S  H4   C6   N2   111.14  3.000
 L1S  H3   C6   N2   109.15  3.000
 L1S  H4   C6   C5   108.69  3.000
 L1S  H3   C6   C5   109.97  3.000
 L1S  N2   C6   C5   110.39  3.000
 L1S  C23  N1   C5   114.00  3.000
 L1S  C23  N1   C4   123.00  3.000
 L1S  C5   N1   C4   122.97  3.000
 L1S  C21  C8   C9   119.29  3.000
 L1S  C9   C8   C7   118.82  3.000
 L1S  C21  C8   C7   121.69  3.000
 L1S  C22  N2   C7   120.30  3.000
 L1S  C22  N2   C6   112.50  3.000
 L1S  C7   N2   C6   124.94  3.000
 L1S  H5   C9   C10  119.42  3.000
 L1S  H5   C9   C8   120.20  3.000
 L1S  C10  C9   C8   120.37  3.000
 L1S  H6   C10  C11  121.29  3.000
 L1S  H6   C10  C9   118.19  3.000
 L1S  C11  C10  C9   120.52  3.000
 L1S  C20  C11  C12  119.29  3.000
 L1S  C20  C11  C10  118.93  3.000
 L1S  C12  C11  C10  121.78  3.000
 L1S  N5   C12  N3   112.34  3.000
 L1S  N3   C12  C11  123.01  3.000
 L1S  N5   C12  C11  124.65  3.000
 L1S  H7   N3   C13  123.94  3.000
 L1S  H7   N3   C12  128.36  3.000
 L1S  C13  N3   C12  107.70  3.000
 L1S  C19  C13  C14  122.69  3.000
 L1S  C19  C13  N3   104.53  3.000
 L1S  C14  C13  N3   132.77  3.000
 L1S  C16  C14  C15  125.14  3.000
 L1S  C15  C14  C13  119.12  3.000
 L1S  C16  C14  C13  115.73  3.000
 L1S  N4   C15  C14  117.76  3.000
 L1S  N4   C15  O3   122.17  3.000
 L1S  C14  C15  O3   120.07  3.000
 L1S  H9   N4   H8   116.80  3.000
 L1S  H9   N4   C15  123.67  3.000
 L1S  H8   N4   C15  119.53  3.000
 L1S  H10  C16  C17  117.17  3.000
 L1S  H10  C16  C14  120.65  3.000
 L1S  C17  C16  C14  122.17  3.000
 L1S  H11  C17  C18  119.77  3.000
 L1S  H11  C17  C16  118.76  3.000
 L1S  C18  C17  C16  121.48  3.000
 L1S  H12  C18  C19  120.91  3.000
 L1S  H12  C18  C17  121.28  3.000
 L1S  C19  C18  C17  117.80  3.000
 L1S  N5   C19  C18  129.88  3.000
 L1S  N5   C19  C13  110.00  3.000
 L1S  C18  C19  C13  120.12  3.000
 L1S  C19  N5   C12  105.42  3.000
 L1S  H14  C20  C21  119.82  3.000
 L1S  H14  C20  C11  119.70  3.000
 L1S  C21  C20  C11  120.48  3.000
 L1S  H15  C21  C20  119.32  3.000
 L1S  H15  C21  C8   120.29  3.000
 L1S  C20  C21  C8   120.39  3.000
 L1S  H17  C22  H16  108.05  3.000
 L1S  H17  C22  C23  109.86  3.000
 L1S  H16  C22  C23  109.60  3.000
 L1S  H17  C22  N2   109.93  3.000
 L1S  H16  C22  N2   108.40  3.000
 L1S  C23  C22  N2   110.93  3.000
 L1S  H19  C23  H18  107.90  3.000
 L1S  H19  C23  C22  109.93  3.000
 L1S  H18  C23  C22  109.88  3.000
 L1S  H19  C23  N1   109.85  3.000
 L1S  H18  C23  N1   109.22  3.000
 L1S  C22  C23  N1   110.03  3.000
 L1S  C3   N    C4   117.12  3.000
 L1S  H20  C3   C2   120.40  3.000
 L1S  H20  C3   N    116.37  3.000
 L1S  C2   C3   N    123.23  3.000
 L1S  C24  N6   C4   117.35  3.000
 L1S  H21  C24  C2   121.12  3.000
 L1S  H21  C24  N6   115.93  3.000
 L1S  C2   C24  N6   122.95  3.000
 L1S  C1   C2   C24  124.62  3.000
 L1S  C24  C2   C3   114.96  3.000
 L1S  C1   C2   C3   120.41  3.000
 L1S  O    C1   O1   123.63  3.000
 L1S  O    C1   C2   112.49  3.000
 L1S  O1   C1   C2   123.88  3.000
 L1S  C    O    C1   117.64  3.000
 L1S  H24  C    H23  109.36  3.000
 L1S  H24  C    H22  109.35  3.000
 L1S  H23  C    H22  109.35  3.000
 L1S  H24  C    O    105.82  3.000
 L1S  H23  C    O    111.39  3.000
 L1S  H22  C    O    111.50  3.000
 L1S  O2   C7   N2   123.24  3.000
 L1S  O2   C7   C8   119.11  3.000
 L1S  N2   C7   C8   117.62  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
 L1S  CONST_01  C2   C3   N    C4      0.00   0.0  0
 L1S  CONST_02  C2   C24  N6   C4      0.00   0.0  0
 L1S  CONST_03  C11  C20  C21  C8      0.00   0.0  0
 L1S  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 L1S  CONST_05  C12  C11  C10  C9    180.00   0.0  0
 L1S  CONST_06  C20  C11  C10  C9      0.00   0.0  0
 L1S  CONST_07  C20  C21  C8   C9      0.00   0.0  0
 L1S  CONST_08  N5   C12  C11  C10   180.00   0.0  0
 L1S  CONST_09  N3   C12  C11  C10     0.00   0.0  0
 L1S  CONST_10  C21  C20  C11  C10     0.00   0.0  0
 L1S  CONST_11  C21  C8   C9   C10     0.00   0.0  0
 L1S  CONST_12  C19  N5   C12  C11   180.00   0.0  0
 L1S  CONST_13  C13  N3   C12  C11   180.00   0.0  0
 L1S  CONST_14  C18  C19  N5   C12   180.00   0.0  0
 L1S  CONST_15  C13  C19  N5   C12     0.00   0.0  0
 L1S  CONST_16  C14  C13  N3   C12   180.00   0.0  0
 L1S  CONST_17  C19  C13  N3   C12     0.00   0.0  0
 L1S  CONST_18  C21  C20  C11  C12   180.00   0.0  0
 L1S  CONST_19  C16  C14  C13  N3    180.00   0.0  0
 L1S  CONST_20  C18  C19  C13  N3    180.00   0.0  0
 L1S  CONST_21  N5   C19  C13  N3      0.00   0.0  0
 L1S  CONST_22  C19  N5   C12  N3      0.00   0.0  0
 L1S  CONST_23  C20  C11  C12  N3    180.00   0.0  0
 L1S  CONST_24  C17  C16  C14  C13     0.00   0.0  0
 L1S  CONST_25  C17  C18  C19  C13     0.00   0.0  0
 L1S  CONST_26  N5   C12  N3   C13     0.00   0.0  0
 L1S  CONST_27  C18  C17  C16  C14     0.00   0.0  0
 L1S  CONST_28  C18  C19  C13  C14     0.00   0.0  0
 L1S  CONST_29  N5   C19  C13  C14   180.00   0.0  0
 L1S  CONST_30  C19  C18  C17  C16     0.00   0.0  0
 L1S  CONST_31  C19  C13  C14  C16     0.00   0.0  0
 L1S  CONST_32  N5   C19  C18  C17   180.00   0.0  0
 L1S  CONST_33  C20  C11  C12  N5      0.00   0.0  0
 L1S  CONST_34  C24  C2   C3   N       0.00   0.0  0
 L1S  CONST_35  C24  N6   C4   N       0.00   0.0  0
 L1S  CONST_36  N6   C4   N    C3      0.00   0.0  0
 L1S  CONST_37  N6   C24  C2   C3      0.00   0.0  0
 L1S  CONST_38  C3   N    C4   N1    180.00   0.0  0
 L1S  CONST_39  C24  N6   C4   N1    180.00   0.0  0
 L1S  CONST_40  C20  C21  C8   C7    180.00   0.0  0
 L1S  CONST_41  C10  C9   C8   C7    180.00   0.0  0
 L1S  CONST_42  C15  C14  C13  N3      0.00   0.0  0
 L1S  CONST_43  C17  C16  C14  C15   180.00   0.0  0
 L1S  CONST_44  C19  C13  C14  C15   180.00   0.0  0
 L1S  CONST_45  C1   C2   C3   N     180.00   0.0  0
 L1S  CONST_46  C1   C2   C24  N6    180.00   0.0  0
 L1S  CONST_48  C22  N2   C7   C8    180.00   0.0  0
 L1S  CONST_49  H20  C3   N    C4    180.00   0.0  0
 L1S  CONST_50  H21  C24  N6   C4    180.00   0.0  0
 L1S  CONST_51  H14  C20  C21  C8    180.00   0.0  0
 L1S  CONST_52  H6   C10  C9   C8    180.00   0.0  0
 L1S  CONST_53  H15  C21  C8   C9    180.00   0.0  0
 L1S  CONST_54  H7   N3   C12  C11     0.00   0.0  0
 L1S  CONST_55  H5   C9   C10  C11   180.00   0.0  0
 L1S  CONST_56  H10  C16  C14  C13   180.00   0.0  0
 L1S  CONST_57  H12  C18  C19  C13   180.00   0.0  0
 L1S  CONST_58  H11  C17  C16  C14   180.00   0.0  0
 L1S  CONST_60  C22  N2   C7   O2      0.00   0.0  0
 L1S  CONST_61  H8   N4   C15  C14   180.00   0.0  0
 L1S  CONST_62  H9   N4   C15  C14     0.00   0.0  0
 L1S  Var_01    C6   C5   N1   C4   -127.54  30.0  1
 L1S  Var_02    C22  C23  N1   C4    127.70  30.0  1
 L1S  Var_03    C22  N2   C6   C5     56.15  30.0  1
 L1S  Var_04    N    C4   N1   C5      1.05  30.0  2
 L1S  Var_05    C23  C22  N2   C6    -56.62  30.0  1
 L1S  Var_06    N2   C6   C5   N1    -53.74  30.0  1
 L1S  Var_07    N2   C22  C23  N1     53.99  30.0  1
 L1S  Var_08    C21  C8   C7   N2    -55.93  30.0  2
 L1S  Var_09    C16  C14  C15  O3   -177.45  30.0  2
 L1S  Var_10    O1   C1   C2   C3      1.28  30.0  3
 L1S  Var_11    H22  C    O    C1    -60.46  30.0  3

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
 L1S  plan-1  C8   0.020
 L1S  plan-1  C9   0.020
 L1S  plan-1  C10  0.020
 L1S  plan-1  C11  0.020
 L1S  plan-1  C12  0.020
 L1S  plan-1  C20  0.020
 L1S  plan-1  C21  0.020
 L1S  plan-1  H5   0.020
 L1S  plan-1  H6   0.020
 L1S  plan-1  H14  0.020
 L1S  plan-1  H15  0.020
 L1S  plan-1  C7   0.020
 L1S  plan-2  C4   0.020
 L1S  plan-2  N1   0.020
 L1S  plan-2  N    0.020
 L1S  plan-2  C3   0.020
 L1S  plan-2  N6   0.020
 L1S  plan-2  C24  0.020
 L1S  plan-2  C2   0.020
 L1S  plan-2  C1   0.020
 L1S  plan-2  H20  0.020
 L1S  plan-2  H21  0.020
 L1S  plan-3  C11  0.020
 L1S  plan-3  C12  0.020
 L1S  plan-3  N3   0.020
 L1S  plan-3  C13  0.020
 L1S  plan-3  C14  0.020
 L1S  plan-3  C15  0.020
 L1S  plan-3  C16  0.020
 L1S  plan-3  C17  0.020
 L1S  plan-3  C18  0.020
 L1S  plan-3  C19  0.020
 L1S  plan-3  N5   0.020
 L1S  plan-3  H7   0.020
 L1S  plan-3  H10  0.020
 L1S  plan-3  H11  0.020
 L1S  plan-3  H12  0.020
 L1S  plan-4  C6   0.020
 L1S  plan-4  C8   0.020
 L1S  plan-4  N2   0.020
 L1S  plan-4  O2   0.020
 L1S  plan-4  C22  0.020
 L1S  plan-4  C7   0.020
 L1S  plan-5  O3   0.020
 L1S  plan-5  C14  0.020
 L1S  plan-5  C15  0.020
 L1S  plan-5  N4   0.020
 L1S  plan-5  H8   0.020
 L1S  plan-5  H9   0.020
 L1S  plan-6  C2   0.020
 L1S  plan-6  C1   0.020
 L1S  plan-6  O1   0.020
 L1S  plan-6  O    0.020

