# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 12:08:21 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1
#
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
 OOF  OOF  '4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid'  ligand  60  37  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OOF
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
 OOF  N1    N   NR5    0  -0.545  -1.5990   0.3523   0.0320
 OOF  C2    C   CR5    0   0.441  -1.3274   1.6823   0.2300
 OOF  N3    N   N      0  -0.452  -2.0157   2.4699  -0.5427
 OOF  C4    C   CR56   0   0.354  -2.5371   0.2963  -0.9735
 OOF  C5    C   CR56   0   0.134  -2.7908   1.6358  -1.3051
 OOF  C6    C   C      0   0.585   0.0465  -1.3890  -0.2687
 OOF  C7    C   CH1    0  -0.244  -0.9346  -0.7463   0.7179
 OOF  C8    C   CR16   0  -0.454  -3.1786  -0.7568  -1.6208
 OOF  C9    C   CR16   0  -0.491  -3.7210   1.9634  -2.2917
 OOF  C11   C   CR6    0   0.401  -4.0916  -0.4084  -2.5864
 OOF  C12   C   CR6    0  -0.055  -0.3164   2.1382   1.2006
 OOF  C13   C   CR6    0   0.387  -4.3617   0.9242  -2.9160
 OOF  C16   C   CR6    0  -0.108   4.8483  -1.6512  -2.3050
 OOF  O17   O   O      0  -0.594   7.1129  -1.1694  -2.7545
 OOF  C18   C   CH1    0  -0.258  -1.8826  -1.7521   1.3715
 OOF  C19   C   CR16   0  -0.291   0.9230   2.5752   0.7418
 OOF  C20   C   CR16   0  -0.271  -0.5767   2.1299   2.5681
 OOF  C21   C   CR6    0   0.371   2.4589  -1.2416  -0.8773
 OOF  C22   C   CR16   0  -0.277   4.7826  -0.7194  -1.2718
 OOF  C23   C   CR16   0  -0.281   3.6944  -2.3683  -2.6014
 OOF  F24   F   F      0  -0.310  -4.7482  -1.3662  -3.2523
 OOF  F25   F   F      0  -0.311  -5.2678   1.1640  -3.8729
 OOF  O26   O   OC    -1  -0.594   6.1109  -2.7443  -3.9719
 OOF  C27   C   CR6    0  -0.037   1.6204   2.9685   2.9942
 OOF  C28   C   CR16   0  -0.337   3.6110  -0.5160  -0.5668
 OOF  C29   C   CR16   0  -0.301   2.5068  -2.1788  -1.9081
 OOF  C30   C   CR16   0  -0.196   1.8980   2.9907   1.6360
 OOF  C31   C   CR16   0  -0.193   0.3889   2.5450   3.4710
 OOF  CL32  CL  CL     0  -0.113   2.8330   3.4785   4.1166
 OOF  C33   C   CH2    0  -0.426  -1.0627  -2.7366   2.2112
 OOF  C34   C   CH2    0  -0.427  -2.9213  -1.0334   2.2344
 OOF  C35   C   CH2    0  -0.430  -3.8036  -2.0174   2.9947
 OOF  C36   C   CH2    0  -0.432  -1.9554  -3.7104   2.9739
 OOF  C37   C   CH2    0  -0.433  -2.9708  -2.9738   3.8386
 OOF  H7    H   HCH1   0   0.289  -0.3736  -0.2845   1.5327
 OOF  H8    H   HCR6   0   0.300  -2.9760  -1.7974  -1.4173
 OOF  H9    H   HCR6   0   0.292  -3.9300   2.9910  -2.5582
 OOF  HN10  H   HNH1   0   0.412   1.4850  -0.3300   0.6580
 OOF  H18   H   HCH1   0   0.248  -2.4067  -2.3302   0.6042
 OOF  H19   H   HCR6   0   0.283   1.1361   2.5892  -0.3193
 OOF  H20   H   HCR6   0   0.282  -1.5389   1.7982   2.9367
 OOF  H22   H   HCR6   0   0.248   5.6600  -0.1413  -1.0145
 OOF  H23   H   HCR6   0   0.248   3.7182  -3.1005  -3.3972
 OOF  H28   H   HCR6   0   0.257   3.5886   0.2163   0.2330
 OOF  H29   H   HCR6   0   0.275   1.6399  -2.7616  -2.1735
 OOF  H30   H   HCR6   0   0.293   2.8603   3.3259   1.2745
 OOF  H31   H   HCR6   0   0.291   0.1811   2.5364   4.5320
 OOF  H33   H   HCH2   0   0.245  -0.3739  -3.2983   1.5752
 OOF  H33A  H   HCH2   0   0.220  -0.4461  -2.1786   2.9262
 OOF  H34   H   HCH2   0   0.216  -2.4082  -0.3829   2.9533
 OOF  H34A  H   HCH2   0   0.244  -3.5474  -0.3842   1.6189
 OOF  H35   H   HCH2   0   0.233  -4.5085  -1.4667   3.6215
 OOF  H35A  H   HCH2   0   0.215  -4.4049  -2.5902   2.2804
 OOF  H36   H   HCH2   0   0.216  -2.4830  -4.3529   2.2607
 OOF  H36A  H   HCH2   0   0.234  -1.3355  -4.3696   3.5854
 OOF  H37   H   HCH2   0   0.212  -2.4450  -2.4084   4.6159
 OOF  H37A  H   HCH2   0   0.231  -3.6176  -3.6868   4.3549
 OOF  N10   N   NH1    0  -0.745   1.3206  -0.9672  -0.1068
 OOF  O15   O   O      0  -0.443  -0.3319  -2.1642  -1.1250
 OOF  C14   C   C      0   0.395   6.1383  -1.8751  -3.0793

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
 OOF  N1   C2    aromatic  1.372  0.020  1.372
 OOF  N1   C4    aromatic  1.376  0.020  1.376
 OOF  N1   C7    single    1.456  0.020  1.456
 OOF  C2   N3    aromatic  1.300  0.020  1.300
 OOF  C2   C12   single    1.474  0.020  1.474
 OOF  N3   C5    aromatic  1.370  0.020  1.370
 OOF  C4   C5    aromatic  1.403  0.020  1.403
 OOF  C4   C8    aromatic  1.393  0.020  1.393
 OOF  C5   C9    aromatic  1.395  0.020  1.395
 OOF  C6   C7    single    1.533  0.020  1.533
 OOF  C6   N10   single    1.352  0.020  1.352
 OOF  C6   O15   double    1.215  0.020  1.215
 OOF  C7   C18   single    1.529  0.020  1.529
 OOF  C8   C11   aromatic  1.374  0.020  1.374
 OOF  C9   C13   aromatic  1.371  0.020  1.371
 OOF  N10  C21   single    1.402  0.020  1.402
 OOF  C11  C13   aromatic  1.399  0.020  1.399
 OOF  C11  F24   single    1.339  0.020  1.339
 OOF  C12  C19   aromatic  1.392  0.020  1.392
 OOF  C12  C20   aromatic  1.392  0.020  1.392
 OOF  C13  F25   single    1.340  0.020  1.340
 OOF  C14  C16   single    1.521  0.020  1.521
 OOF  C14  O17   deloc     1.246  0.020  1.246
 OOF  C14  O26   deloc     1.246  0.020  1.246
 OOF  C16  C22   aromatic  1.393  0.020  1.393
 OOF  C16  C23   aromatic  1.391  0.020  1.391
 OOF  C18  C33   single    1.532  0.020  1.532
 OOF  C18  C34   single    1.530  0.020  1.530
 OOF  C19  C30   aromatic  1.387  0.020  1.387
 OOF  C20  C31   aromatic  1.386  0.020  1.386
 OOF  C21  C28   aromatic  1.396  0.020  1.396
 OOF  C21  C29   aromatic  1.394  0.020  1.394
 OOF  C22  C28   aromatic  1.382  0.020  1.382
 OOF  C23  C29   aromatic  1.388  0.020  1.388
 OOF  C27  C30   aromatic  1.386  0.020  1.386
 OOF  C27  C31   aromatic  1.387  0.020  1.387
 OOF  C27  CL32  single    1.729  0.020  1.729
 OOF  C33  C36   single    1.525  0.020  1.525
 OOF  C34  C35   single    1.525  0.020  1.525
 OOF  C35  C37   single    1.523  0.020  1.523
 OOF  C36  C37   single    1.524  0.020  1.524
 OOF  C7   H7    single    0.970  0.020  1.090
 OOF  C8   H8    single    0.930  0.020  1.080
 OOF  C9   H9    single    0.930  0.020  1.080
 OOF  N10  HN10  single    0.860  0.020  1.020
 OOF  C18  H18   single    0.970  0.020  1.090
 OOF  C19  H19   single    0.930  0.020  1.080
 OOF  C20  H20   single    0.930  0.020  1.080
 OOF  C22  H22   single    0.930  0.020  1.080
 OOF  C23  H23   single    0.930  0.020  1.080
 OOF  C28  H28   single    0.930  0.020  1.080
 OOF  C29  H29   single    0.930  0.020  1.080
 OOF  C30  H30   single    0.930  0.020  1.080
 OOF  C31  H31   single    0.930  0.020  1.080
 OOF  C33  H33   single    0.970  0.020  1.090
 OOF  C33  H33A  single    0.970  0.020  1.090
 OOF  C34  H34   single    0.970  0.020  1.090
 OOF  C34  H34A  single    0.970  0.020  1.090
 OOF  C35  H35   single    0.970  0.020  1.090
 OOF  C35  H35A  single    0.970  0.020  1.090
 OOF  C36  H36   single    0.970  0.020  1.090
 OOF  C36  H36A  single    0.970  0.020  1.090
 OOF  C37  H37   single    0.970  0.020  1.090
 OOF  C37  H37A  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
 OOF  C7    N1   C4   128.66  3.000
 OOF  C7    N1   C2   124.99  3.000
 OOF  C4    N1   C2   106.25  3.000
 OOF  C12   C2   N3   124.54  3.000
 OOF  C12   C2   N1   122.05  3.000
 OOF  N3    C2   N1   113.37  3.000
 OOF  C5    N3   C2   105.14  3.000
 OOF  C8    C4   C5   121.92  3.000
 OOF  C8    C4   N1   133.18  3.000
 OOF  C5    C4   N1   104.90  3.000
 OOF  C9    C5   C4   120.79  3.000
 OOF  C9    C5   N3   128.88  3.000
 OOF  C4    C5   N3   110.33  3.000
 OOF  O15   C6   N10  125.23  3.000
 OOF  O15   C6   C7   121.44  3.000
 OOF  N10   C6   C7   113.29  3.000
 OOF  H7    C7   C18  106.13  3.000
 OOF  H7    C7   C6   109.20  3.000
 OOF  C18   C7   C6   113.34  3.000
 OOF  H7    C7   N1   105.48  3.000
 OOF  C18   C7   N1   114.52  3.000
 OOF  C6    C7   N1   107.78  3.000
 OOF  H8    C8   C11  120.11  3.000
 OOF  H8    C8   C4   123.70  3.000
 OOF  C11   C8   C4   116.17  3.000
 OOF  H9    C9   C13  121.16  3.000
 OOF  H9    C9   C5   121.74  3.000
 OOF  C13   C9   C5   117.10  3.000
 OOF  F24   C11  C13  118.01  3.000
 OOF  F24   C11  C8   119.62  3.000
 OOF  C13   C11  C8   122.37  3.000
 OOF  C20   C12  C19  119.48  3.000
 OOF  C20   C12  C2   121.12  3.000
 OOF  C19   C12  C2   119.40  3.000
 OOF  F25   C13  C11  118.00  3.000
 OOF  F25   C13  C9   120.37  3.000
 OOF  C11   C13  C9   121.63  3.000
 OOF  C23   C16  C22  117.64  3.000
 OOF  C23   C16  C14  121.29  3.000
 OOF  C22   C16  C14  121.07  3.000
 OOF  H18   C18  C34  108.57  3.000
 OOF  H18   C18  C33  107.53  3.000
 OOF  C34   C18  C33  110.87  3.000
 OOF  H18   C18  C7   110.16  3.000
 OOF  C34   C18  C7   110.68  3.000
 OOF  C33   C18  C7   108.98  3.000
 OOF  H19   C19  C30  119.33  3.000
 OOF  H19   C19  C12  120.17  3.000
 OOF  C30   C19  C12  120.51  3.000
 OOF  H20   C20  C31  119.30  3.000
 OOF  H20   C20  C12  120.17  3.000
 OOF  C31   C20  C12  120.54  3.000
 OOF  C29   C21  C28  119.04  3.000
 OOF  C29   C21  N10  124.48  3.000
 OOF  C28   C21  N10  116.49  3.000
 OOF  H22   C22  C28  119.17  3.000
 OOF  H22   C22  C16  119.71  3.000
 OOF  C28   C22  C16  121.11  3.000
 OOF  H23   C23  C29  118.59  3.000
 OOF  H23   C23  C16  119.19  3.000
 OOF  C29   C23  C16  122.22  3.000
 OOF  CL32  C27  C31  119.31  3.000
 OOF  CL32  C27  C30  119.39  3.000
 OOF  C31   C27  C30  121.30  3.000
 OOF  H28   C28  C22  119.53  3.000
 OOF  H28   C28  C21  119.85  3.000
 OOF  C22   C28  C21  120.62  3.000
 OOF  H29   C29  C23  119.43  3.000
 OOF  H29   C29  C21  121.19  3.000
 OOF  C23   C29  C21  119.37  3.000
 OOF  H30   C30  C27  120.71  3.000
 OOF  H30   C30  C19  120.21  3.000
 OOF  C27   C30  C19  119.08  3.000
 OOF  H31   C31  C27  120.70  3.000
 OOF  H31   C31  C20  120.20  3.000
 OOF  C27   C31  C20  119.09  3.000
 OOF  H33A  C33  H33  106.65  3.000
 OOF  H33A  C33  C36  109.14  3.000
 OOF  H33   C33  C36  109.37  3.000
 OOF  H33A  C33  C18  109.34  3.000
 OOF  H33   C33  C18  110.41  3.000
 OOF  C36   C33  C18  111.79  3.000
 OOF  H34A  C34  H34  106.56  3.000
 OOF  H34A  C34  C35  109.45  3.000
 OOF  H34   C34  C35  109.06  3.000
 OOF  H34A  C34  C18  110.53  3.000
 OOF  H34   C34  C18  109.31  3.000
 OOF  C35   C34  C18  111.78  3.000
 OOF  H35A  C35  H35  106.47  3.000
 OOF  H35A  C35  C37  109.45  3.000
 OOF  H35   C35  C37  110.58  3.000
 OOF  H35A  C35  C34  109.26  3.000
 OOF  H35   C35  C34  109.53  3.000
 OOF  C37   C35  C34  111.41  3.000
 OOF  H36A  C36  H36  106.49  3.000
 OOF  H36A  C36  C37  110.63  3.000
 OOF  H36   C36  C37  109.40  3.000
 OOF  H36A  C36  C33  109.46  3.000
 OOF  H36   C36  C33  109.31  3.000
 OOF  C37   C36  C33  111.41  3.000
 OOF  H37A  C37  H37  106.60  3.000
 OOF  H37A  C37  C36  110.32  3.000
 OOF  H37   C37  C36  109.42  3.000
 OOF  H37A  C37  C35  110.36  3.000
 OOF  H37   C37  C35  109.35  3.000
 OOF  C36   C37  C35  110.70  3.000
 OOF  HN10  N10  C21  114.08  3.000
 OOF  HN10  N10  C6   116.20  3.000
 OOF  C21   N10  C6   129.67  3.000
 OOF  O26   C14  O17  126.78  3.000
 OOF  O26   C14  C16  116.66  3.000
 OOF  O17   C14  C16  116.56  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
 OOF  CONST_01  C5    N3   C2   N1     0.00   0.0  0
 OOF  CONST_04  N3    C5   C4   N1     0.00   0.0  0
 OOF  CONST_05  C9    C5   C4   N1   180.00   0.0  0
 OOF  CONST_06  C11   C8   C4   N1   180.00   0.0  0
 OOF  CONST_07  C5    C4   N1   C2     0.00   0.0  0
 OOF  CONST_08  C8    C4   N1   C2   180.00   0.0  0
 OOF  CONST_09  C4    C5   N3   C2     0.00   0.0  0
 OOF  CONST_10  C9    C5   N3   C2   180.00   0.0  0
 OOF  CONST_11  C30   C19  C12  C2   180.00   0.0  0
 OOF  CONST_12  C31   C20  C12  C2   180.00   0.0  0
 OOF  CONST_13  C4    N1   C2   N3     0.00   0.0  0
 OOF  CONST_16  C8    C4   C5   N3   180.00   0.0  0
 OOF  CONST_17  C13   C9   C5   N3   180.00   0.0  0
 OOF  CONST_18  C12   C2   N1   C4   180.00   0.0  0
 OOF  CONST_19  C13   C9   C5   C4     0.00   0.0  0
 OOF  CONST_20  C13   C11  C8   C4     0.00   0.0  0
 OOF  CONST_21  C12   C2   N3   C5   180.00   0.0  0
 OOF  CONST_22  C11   C8   C4   C5     0.00   0.0  0
 OOF  CONST_23  C11   C13  C9   C5     0.00   0.0  0
 OOF  CONST_24  C9    C5   C4   C8     0.00   0.0  0
 OOF  CONST_25  C9    C13  C11  C8     0.00   0.0  0
 OOF  CONST_26  C27   C30  C19  C12    0.00   0.0  0
 OOF  CONST_27  C27   C31  C20  C12    0.00   0.0  0
 OOF  CONST_28  C21   C28  C22  C16    0.00   0.0  0
 OOF  CONST_29  C21   C29  C23  C16    0.00   0.0  0
 OOF  CONST_30  C31   C20  C12  C19    0.00   0.0  0
 OOF  CONST_31  C31   C27  C30  C19    0.00   0.0  0
 OOF  CONST_32  C30   C19  C12  C20    0.00   0.0  0
 OOF  CONST_33  C30   C27  C31  C20    0.00   0.0  0
 OOF  CONST_34  C29   C23  C16  C22    0.00   0.0  0
 OOF  CONST_35  C29   C21  C28  C22    0.00   0.0  0
 OOF  CONST_36  C28   C22  C16  C23    0.00   0.0  0
 OOF  CONST_37  C28   C21  C29  C23    0.00   0.0  0
 OOF  CONST_38  C7    N1   C2   N3   180.00   0.0  0
 OOF  CONST_39  F24   C11  C8   C4   180.00   0.0  0
 OOF  CONST_40  C7    N1   C4   C5   180.00   0.0  0
 OOF  CONST_41  F25   C13  C9   C5   180.00   0.0  0
 OOF  CONST_42  C12   C2   N1   C7     0.00   0.0  0
 OOF  CONST_43  C8    C4   N1   C7     0.00   0.0  0
 OOF  CONST_44  F25   C13  C11  C8   180.00   0.0  0
 OOF  CONST_45  F24   C11  C13  C9   180.00   0.0  0
 OOF  CONST_46  C22   C28  C21  N10  180.00   0.0  0
 OOF  CONST_47  C23   C29  C21  N10  180.00   0.0  0
 OOF  CONST_48  C28   C22  C16  C14  180.00   0.0  0
 OOF  CONST_49  C29   C23  C16  C14  180.00   0.0  0
 OOF  CONST_50  CL32  C27  C30  C19  180.00   0.0  0
 OOF  CONST_51  CL32  C27  C31  C20  180.00   0.0  0
 OOF  CONST_52  H8    C8   C4   N1     0.00   0.0  0
 OOF  CONST_53  H19   C19  C12  C2     0.00   0.0  0
 OOF  CONST_54  H20   C20  C12  C2     0.00   0.0  0
 OOF  CONST_55  H9    C9   C5   N3     0.00   0.0  0
 OOF  CONST_56  H30   C30  C19  C12  180.00   0.0  0
 OOF  CONST_57  H31   C31  C20  C12  180.00   0.0  0
 OOF  CONST_58  H28   C28  C22  C16  180.00   0.0  0
 OOF  CONST_59  H29   C29  C23  C16  180.00   0.0  0
 OOF  CONST_60  H22   C22  C28  C21  180.00   0.0  0
 OOF  CONST_61  H23   C23  C29  C21  180.00   0.0  0
 OOF  CONST_62  C28   C21  N10  C6   180.00   0.0  0
 OOF  CONST_63  C29   C21  N10  C6     0.00   0.0  0
 OOF  CONST_64  HN10  N10  C21  C28    0.00   0.0  0
 OOF  CONST_65  C21   N10  C6   C7   180.00   0.0  0
 OOF  CONST_66  C21   N10  C6   O15    0.00   0.0  0
 OOF  Var_01    C37   C36  C33  C18  -55.32  30.0  1
 OOF  Var_02    C37   C35  C34  C18   55.54  30.0  1
 OOF  Var_03    C35   C37  C36  C33   56.00  30.0  1
 OOF  Var_04    C36   C37  C35  C34  -56.10  30.0  1
 OOF  Var_05    C22   C16  C14  O17   -1.17  30.0  2

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
 OOF  chir_01  C7   N1   C6   C18  positiv
 OOF  chir_02  C18  C34  C33  C7   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
 OOF  plan-1  C2    0.020
 OOF  plan-1  C12   0.020
 OOF  plan-1  C19   0.020
 OOF  plan-1  C20   0.020
 OOF  plan-1  C27   0.020
 OOF  plan-1  C30   0.020
 OOF  plan-1  C31   0.020
 OOF  plan-1  CL32  0.020
 OOF  plan-1  H19   0.020
 OOF  plan-1  H20   0.020
 OOF  plan-1  H30   0.020
 OOF  plan-1  H31   0.020
 OOF  plan-2  C16   0.020
 OOF  plan-2  C21   0.020
 OOF  plan-2  C22   0.020
 OOF  plan-2  C23   0.020
 OOF  plan-2  C28   0.020
 OOF  plan-2  C29   0.020
 OOF  plan-2  H22   0.020
 OOF  plan-2  H23   0.020
 OOF  plan-2  H28   0.020
 OOF  plan-2  H29   0.020
 OOF  plan-2  N10   0.020
 OOF  plan-2  C14   0.020
 OOF  plan-3  N1    0.020
 OOF  plan-3  C2    0.020
 OOF  plan-3  N3    0.020
 OOF  plan-3  C4    0.020
 OOF  plan-3  C5    0.020
 OOF  plan-3  C7    0.020
 OOF  plan-3  C8    0.020
 OOF  plan-3  C9    0.020
 OOF  plan-3  C11   0.020
 OOF  plan-3  C12   0.020
 OOF  plan-3  C13   0.020
 OOF  plan-3  F24   0.020
 OOF  plan-3  F25   0.020
 OOF  plan-3  H8    0.020
 OOF  plan-3  H9    0.020
 OOF  plan-4  C6    0.020
 OOF  plan-4  C7    0.020
 OOF  plan-4  C21   0.020
 OOF  plan-4  HN10  0.020
 OOF  plan-4  N10   0.020
 OOF  plan-4  O15   0.020
 OOF  plan-5  C16   0.020
 OOF  plan-5  O17   0.020
 OOF  plan-5  O26   0.020
 OOF  plan-5  C14   0.020

