# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 11:34:34 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 3-chloro-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)c(Cl)c1
#
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
 9L4  9L4  '3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid'  ligand  60  38  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9L4
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
 9L4  N1    N   NR5    0  -0.549   1.9599  -0.5403   0.0838
 9L4  N3    N   N      0  -0.454   2.7413  -2.5735  -0.4144
 9L4  C4    C   CR56   0   0.356   2.9536  -0.3498  -0.8508
 9L4  C5    C   CR56   0   0.130   3.4338  -1.6369  -1.1353
 9L4  C6    C   C      0   0.569  -0.0074   0.7483  -0.4767
 9L4  C7    C   CH1    0  -0.229   1.0145   0.4282   0.6144
 9L4  C8    C   CR16   0  -0.453   3.4909   0.7816  -1.4599
 9L4  C10   C   CR16   0  -0.491   4.4808  -1.8297  -2.0374
 9L4  C15   C   CR6    0   0.385   5.0100  -0.7117  -2.6280
 9L4  C17   C   CR6    0  -0.087  -3.4813   1.4421  -0.4268
 9L4  C21   C   CR16   0  -0.275  -2.4610   0.3437  -2.2880
 9L4  C22   C   CR16   0  -0.288  -3.5732   0.6390  -3.0577
 9L4  C24   C   CR16   0  -0.273  -0.1013  -3.3136   0.6985
 9L4  O20   O   OC    -1  -0.587  -6.8058   2.2625  -2.7919
 9L4  O29   O   O      0  -0.587  -5.8630   1.2557  -4.5452
 9L4  C16   C   CR6    0  -0.106  -4.6562   1.3289  -2.5215
 9L4  C12   C   CR6    0   0.401  -2.3971   0.7455  -0.9580
 9L4  C23   C   CH1    0  -0.275   1.6516   1.7096   1.1671
 9L4  C34   C   CH2    0  -0.424   0.5879   2.5298   1.9034
 9L4  C37   C   CH2    0  -0.433   1.1784   3.8127   2.4780
 9L4  C38   C   CH2    0  -0.432   2.3634   3.5219   3.3911
 9L4  C36   C   CH2    0  -0.431   3.4178   2.6908   2.6687
 9L4  C35   C   CH2    0  -0.425   2.8261   1.4065   2.0960
 9L4  C2    C   CR5    0   0.442   1.8835  -1.8953   0.2898
 9L4  F27   F   F      0  -0.311   6.0162  -0.8189  -3.5057
 9L4  C11   C   CR6    0   0.401   4.5222   0.5677  -2.3410
 9L4  F26   F   F      0  -0.310   5.0895   1.6096  -2.9619
 9L4  C14   C   CR6    0  -0.039   0.9109  -2.5068   1.2091
 9L4  C32   C   CR16   0  -0.196  -1.0255  -3.9047   1.5456
 9L4  C30   C   CR6    0  -0.039  -0.9264  -3.6851   2.9107
 9L4  CL33  CL  CL     0  -0.115  -2.0786  -4.4161   3.9737
 9L4  C31   C   CR16   0  -0.195   0.0803  -2.8927   3.4415
 9L4  C25   C   CR16   0  -0.281   0.9975  -2.3061   2.5849
 9L4  C18   C   CR16   0  -0.259  -4.6001   1.7230  -1.1900
 9L4  H1    H   HCH1   0   0.285   0.5171  -0.0618   1.4542
 9L4  H2    H   HCR6   0   0.299   3.1387   1.7861  -1.2842
 9L4  H3    H   HCR6   0   0.292   4.8621  -2.8169  -2.2627
 9L4  H4    H   HCR6   0   0.272  -1.6418  -0.2172  -2.7154
 9L4  H5    H   HCR6   0   0.255  -3.6043   0.3182  -4.0899
 9L4  H6    H   HCR6   0   0.275  -0.1763  -3.4799  -0.3680
 9L4  H8    H   HNH1   0   0.407  -1.4742   0.1142   0.7809
 9L4  H9    H   HCH1   0   0.250   2.0158   2.3177   0.3329
 9L4  H10   H   HCH2   0   0.241  -0.2471   2.7760   1.2421
 9L4  H11   H   HCH2   0   0.221   0.1726   1.9242   2.7174
 9L4  H12   H   HCH2   0   0.216   1.5024   4.4591   1.6556
 9L4  H13   H   HCH2   0   0.235   0.4052   4.3627   3.0186
 9L4  H14   H   HCH2   0   0.231   2.8000   4.4558   3.7525
 9L4  H15   H   HCH2   0   0.212   2.0165   2.9770   4.2756
 9L4  H16   H   HCH2   0   0.216   3.8504   3.2807   1.8537
 9L4  H17   H   HCH2   0   0.234   4.2407   2.4472   3.3441
 9L4  H18   H   HCH2   0   0.219   2.4826   0.7649   2.9162
 9L4  H19   H   HCH2   0   0.245   3.6032   0.8499   1.5683
 9L4  H20   H   HCR6   0   0.289  -1.8134  -4.5255   1.1424
 9L4  H21   H   HCR6   0   0.289   0.1548  -2.7353   4.5085
 9L4  H22   H   HCR6   0   0.282   1.7925  -1.6994   3.0010
 9L4  H23   H   HCR6   0   0.271  -5.4311   2.2598  -0.7535
 9L4  N9    N   NH1    0  -0.739  -1.2859   0.4492  -0.1518
 9L4  C13   C   C      0   0.409  -5.8884   1.6454  -3.3638
 9L4  O19   O   O      0  -0.435   0.3331   1.2267  -1.5389
 9L4  CL28  CL  CL     0  -0.112  -3.4253   1.9706   1.2245

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
 9L4  O29   C13   deloc     1.244  0.020  1.244
 9L4  C13   O20   deloc     1.245  0.020  1.245
 9L4  C13   C16   single    1.526  0.020  1.526
 9L4  C16   C22   aromatic  1.392  0.020  1.392
 9L4  C16   C18   aromatic  1.390  0.020  1.390
 9L4  C22   C21   aromatic  1.384  0.020  1.384
 9L4  C18   C17   aromatic  1.383  0.020  1.383
 9L4  C31   C25   aromatic  1.385  0.020  1.385
 9L4  C31   C30   aromatic  1.387  0.020  1.387
 9L4  C21   C12   aromatic  1.391  0.020  1.391
 9L4  C17   C12   aromatic  1.394  0.020  1.394
 9L4  C17   CL28  single    1.735  0.020  1.735
 9L4  C25   C14   aromatic  1.393  0.020  1.393
 9L4  N3    C5    aromatic  1.370  0.020  1.370
 9L4  N3    C2    aromatic  1.301  0.020  1.301
 9L4  CL33  C30   single    1.730  0.020  1.730
 9L4  C10   C5    aromatic  1.395  0.020  1.395
 9L4  C10   C15   aromatic  1.371  0.020  1.371
 9L4  C12   N9    single    1.404  0.020  1.404
 9L4  C30   C32   aromatic  1.386  0.020  1.386
 9L4  F27   C15   single    1.340  0.020  1.340
 9L4  C5    C4    aromatic  1.403  0.020  1.403
 9L4  C14   C2    single    1.471  0.020  1.471
 9L4  C14   C24   aromatic  1.391  0.020  1.391
 9L4  N9    C6    single    1.353  0.020  1.353
 9L4  C2    N1    aromatic  1.373  0.020  1.373
 9L4  C15   C11   aromatic  1.399  0.020  1.399
 9L4  C32   C24   aromatic  1.386  0.020  1.386
 9L4  C4    N1    aromatic  1.377  0.020  1.377
 9L4  C4    C8    aromatic  1.393  0.020  1.393
 9L4  N1    C7    single    1.454  0.020  1.454
 9L4  C11   C8    aromatic  1.373  0.020  1.373
 9L4  C11   F26   single    1.339  0.020  1.339
 9L4  C6    C7    single    1.529  0.020  1.529
 9L4  C6    O19   double    1.214  0.020  1.214
 9L4  C7    C23   single    1.534  0.020  1.534
 9L4  C23   C35   single    1.528  0.020  1.528
 9L4  C23   C34   single    1.532  0.020  1.532
 9L4  C35   C36   single    1.526  0.020  1.526
 9L4  C34   C37   single    1.525  0.020  1.525
 9L4  C36   C38   single    1.525  0.020  1.525
 9L4  C37   C38   single    1.524  0.020  1.524
 9L4  C7    H1    single    0.970  0.020  1.090
 9L4  C8    H2    single    0.930  0.020  1.080
 9L4  C10   H3    single    0.930  0.020  1.080
 9L4  C21   H4    single    0.930  0.020  1.080
 9L4  C22   H5    single    0.930  0.020  1.080
 9L4  C24   H6    single    0.930  0.020  1.080
 9L4  N9    H8    single    0.860  0.020  1.020
 9L4  C23   H9    single    0.970  0.020  1.090
 9L4  C34   H10   single    0.970  0.020  1.090
 9L4  C34   H11   single    0.970  0.020  1.090
 9L4  C37   H12   single    0.970  0.020  1.090
 9L4  C37   H13   single    0.970  0.020  1.090
 9L4  C38   H14   single    0.970  0.020  1.090
 9L4  C38   H15   single    0.970  0.020  1.090
 9L4  C36   H16   single    0.970  0.020  1.090
 9L4  C36   H17   single    0.970  0.020  1.090
 9L4  C35   H18   single    0.970  0.020  1.090
 9L4  C35   H19   single    0.970  0.020  1.090
 9L4  C32   H20   single    0.930  0.020  1.080
 9L4  C31   H21   single    0.930  0.020  1.080
 9L4  C25   H22   single    0.930  0.020  1.080
 9L4  C18   H23   single    0.930  0.020  1.080

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
 9L4  C2    N1   C7    124.52  3.000
 9L4  C7    N1   C4    128.66  3.000
 9L4  C2    N1   C4    106.17  3.000
 9L4  C2    N3   C5    105.18  3.000
 9L4  C8    C4   C5    121.64  3.000
 9L4  C8    C4   N1    133.43  3.000
 9L4  C5    C4   N1    104.93  3.000
 9L4  C10   C5   C4    120.97  3.000
 9L4  C4    C5   N3    110.34  3.000
 9L4  C10   C5   N3    128.69  3.000
 9L4  O19   C6   N9    124.24  3.000
 9L4  O19   C6   C7    121.31  3.000
 9L4  N9    C6   C7    114.46  3.000
 9L4  H1    C7   C23   106.67  3.000
 9L4  H1    C7   C6    109.77  3.000
 9L4  C23   C7   C6    111.09  3.000
 9L4  H1    C7   N1    106.14  3.000
 9L4  C23   C7   N1    114.70  3.000
 9L4  C6    C7   N1    108.28  3.000
 9L4  H2    C8   C11   119.65  3.000
 9L4  H2    C8   C4    124.00  3.000
 9L4  C11   C8   C4    116.35  3.000
 9L4  H3    C10  C15   121.22  3.000
 9L4  H3    C10  C5    121.68  3.000
 9L4  C15   C10  C5    117.10  3.000
 9L4  C11   C15  F27   118.00  3.000
 9L4  C11   C15  C10   121.53  3.000
 9L4  F27   C15  C10   120.47  3.000
 9L4  C18   C17  CL28  119.30  3.000
 9L4  CL28  C17  C12   119.34  3.000
 9L4  C18   C17  C12   121.36  3.000
 9L4  H4    C21  C12   119.55  3.000
 9L4  H4    C21  C22   119.98  3.000
 9L4  C12   C21  C22   120.46  3.000
 9L4  H5    C22  C16   119.51  3.000
 9L4  H5    C22  C21   119.38  3.000
 9L4  C16   C22  C21   121.11  3.000
 9L4  H6    C24  C32   119.38  3.000
 9L4  H6    C24  C14   120.08  3.000
 9L4  C32   C24  C14   120.53  3.000
 9L4  C18   C16  C22   118.58  3.000
 9L4  C18   C16  C13   120.18  3.000
 9L4  C22   C16  C13   121.24  3.000
 9L4  N9    C12  C21   121.62  3.000
 9L4  N9    C12  C17   120.14  3.000
 9L4  C21   C12  C17   118.24  3.000
 9L4  H9    C23  C35   108.52  3.000
 9L4  H9    C23  C34   107.45  3.000
 9L4  C35   C23  C34   110.35  3.000
 9L4  H9    C23  C7    109.13  3.000
 9L4  C34   C23  C7    109.40  3.000
 9L4  C35   C23  C7    111.87  3.000
 9L4  H11   C34  H10   106.52  3.000
 9L4  H11   C34  C37   109.37  3.000
 9L4  H10   C34  C37   109.53  3.000
 9L4  H11   C34  C23   108.91  3.000
 9L4  H10   C34  C23   111.11  3.000
 9L4  C37   C34  C23   111.27  3.000
 9L4  H13   C37  H12   106.49  3.000
 9L4  H13   C37  C38   110.49  3.000
 9L4  H12   C37  C38   109.43  3.000
 9L4  H13   C37  C34   109.64  3.000
 9L4  H12   C37  C34   109.16  3.000
 9L4  C38   C37  C34   111.49  3.000
 9L4  H15   C38  H14   106.54  3.000
 9L4  H15   C38  C36   109.30  3.000
 9L4  H14   C38  C36   110.26  3.000
 9L4  H15   C38  C37   109.42  3.000
 9L4  H14   C38  C37   110.24  3.000
 9L4  C36   C38  C37   110.97  3.000
 9L4  H17   C36  H16   106.42  3.000
 9L4  H17   C36  C35   109.67  3.000
 9L4  H16   C36  C35   109.10  3.000
 9L4  H17   C36  C38   110.47  3.000
 9L4  H16   C36  C38   109.40  3.000
 9L4  C35   C36  C38   111.63  3.000
 9L4  H19   C35  H18   106.63  3.000
 9L4  H19   C35  C36   109.54  3.000
 9L4  H18   C35  C36   109.46  3.000
 9L4  H19   C35  C23   110.76  3.000
 9L4  H18   C35  C23   109.27  3.000
 9L4  C36   C35  C23   111.06  3.000
 9L4  C14   C2   N3    123.88  3.000
 9L4  C14   C2   N1    122.74  3.000
 9L4  N3    C2   N1    113.38  3.000
 9L4  F26   C11  C15   117.96  3.000
 9L4  F26   C11  C8    119.64  3.000
 9L4  C15   C11  C8    122.40  3.000
 9L4  C25   C14  C2    121.07  3.000
 9L4  C2    C14  C24   119.51  3.000
 9L4  C25   C14  C24   119.42  3.000
 9L4  H20   C32  C30   120.69  3.000
 9L4  H20   C32  C24   120.19  3.000
 9L4  C30   C32  C24   119.12  3.000
 9L4  C31   C30  CL33  119.33  3.000
 9L4  CL33  C30  C32   119.39  3.000
 9L4  C31   C30  C32   121.29  3.000
 9L4  H21   C31  C25   120.20  3.000
 9L4  H21   C31  C30   120.73  3.000
 9L4  C25   C31  C30   119.07  3.000
 9L4  H22   C25  C31   119.05  3.000
 9L4  H22   C25  C14   120.38  3.000
 9L4  C31   C25  C14   120.57  3.000
 9L4  H23   C18  C16   119.77  3.000
 9L4  H23   C18  C17   119.98  3.000
 9L4  C16   C18  C17   120.25  3.000
 9L4  H8    N9   C12   116.94  3.000
 9L4  H8    N9   C6    118.17  3.000
 9L4  C12   N9   C6    124.29  3.000
 9L4  C16   C13  O29   116.28  3.000
 9L4  C16   C13  O20   116.38  3.000
 9L4  O29   C13  O20   127.34  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
 9L4  CONST_01  C5    N3   C2   N1      0.00   0.0  0
 9L4  CONST_04  N3    C5   C4   N1      0.00   0.0  0
 9L4  CONST_05  C10   C5   C4   N1    180.00   0.0  0
 9L4  CONST_06  C11   C8   C4   N1    180.00   0.0  0
 9L4  CONST_07  C15   C10  C5   N3    180.00   0.0  0
 9L4  CONST_08  C8    C4   C5   N3    180.00   0.0  0
 9L4  CONST_11  C4    N1   C2   N3      0.00   0.0  0
 9L4  CONST_12  C2    N3   C5   C4      0.00   0.0  0
 9L4  CONST_13  C15   C10  C5   C4      0.00   0.0  0
 9L4  CONST_14  C14   C2   N1   C4    180.00   0.0  0
 9L4  CONST_15  C15   C11  C8   C4      0.00   0.0  0
 9L4  CONST_16  C14   C2   N3   C5    180.00   0.0  0
 9L4  CONST_17  C11   C15  C10  C5      0.00   0.0  0
 9L4  CONST_18  C2    N1   C4   C5      0.00   0.0  0
 9L4  CONST_19  C11   C8   C4   C5      0.00   0.0  0
 9L4  CONST_20  C10   C5   C4   C8      0.00   0.0  0
 9L4  CONST_21  C2    N1   C4   C8    180.00   0.0  0
 9L4  CONST_22  C10   C15  C11  C8      0.00   0.0  0
 9L4  CONST_23  C2    N3   C5   C10   180.00   0.0  0
 9L4  CONST_24  C22   C16  C18  C17     0.00   0.0  0
 9L4  CONST_25  C22   C21  C12  C17     0.00   0.0  0
 9L4  CONST_26  C18   C16  C22  C21     0.00   0.0  0
 9L4  CONST_27  C18   C17  C12  C21     0.00   0.0  0
 9L4  CONST_28  C31   C25  C14  C24     0.00   0.0  0
 9L4  CONST_29  C31   C30  C32  C24     0.00   0.0  0
 9L4  CONST_30  C12   C21  C22  C16     0.00   0.0  0
 9L4  CONST_31  C12   C17  C18  C16     0.00   0.0  0
 9L4  CONST_32  C31   C25  C14  C2    180.00   0.0  0
 9L4  CONST_33  C32   C24  C14  C2    180.00   0.0  0
 9L4  CONST_34  C30   C31  C25  C14     0.00   0.0  0
 9L4  CONST_35  C30   C32  C24  C14     0.00   0.0  0
 9L4  CONST_36  C25   C31  C30  C32     0.00   0.0  0
 9L4  CONST_37  C25   C14  C24  C32     0.00   0.0  0
 9L4  CONST_38  C7    N1   C2   N3    180.00   0.0  0
 9L4  CONST_39  F26   C11  C8   C4    180.00   0.0  0
 9L4  CONST_40  F27   C15  C10  C5    180.00   0.0  0
 9L4  CONST_41  C7    N1   C4   C5    180.00   0.0  0
 9L4  CONST_42  C14   C2   N1   C7      0.00   0.0  0
 9L4  CONST_43  C8    C4   N1   C7      0.00   0.0  0
 9L4  CONST_44  F27   C15  C11  C8    180.00   0.0  0
 9L4  CONST_45  F26   C11  C15  C10   180.00   0.0  0
 9L4  CONST_46  C21   C22  C16  C13   180.00   0.0  0
 9L4  CONST_47  C17   C18  C16  C13   180.00   0.0  0
 9L4  CONST_48  CL28  C17  C12  C21   180.00   0.0  0
 9L4  CONST_49  N9    C12  C21  C22   180.00   0.0  0
 9L4  CONST_50  CL33  C30  C32  C24   180.00   0.0  0
 9L4  CONST_51  CL28  C17  C18  C16   180.00   0.0  0
 9L4  CONST_52  C18   C17  C12  N9    180.00   0.0  0
 9L4  CONST_53  C25   C31  C30  CL33  180.00   0.0  0
 9L4  CONST_54  H2    C8   C4   N1      0.00   0.0  0
 9L4  CONST_55  H3    C10  C5   N3      0.00   0.0  0
 9L4  CONST_56  H4    C21  C12  C17   180.00   0.0  0
 9L4  CONST_57  H23   C18  C16  C22   180.00   0.0  0
 9L4  CONST_58  H22   C25  C14  C24   180.00   0.0  0
 9L4  CONST_59  H5    C22  C21  C12   180.00   0.0  0
 9L4  CONST_60  H6    C24  C14  C2      0.00   0.0  0
 9L4  CONST_61  H21   C31  C25  C14   180.00   0.0  0
 9L4  CONST_62  H20   C32  C24  C14   180.00   0.0  0
 9L4  CONST_66  C12   N9   C6   C7    180.00   0.0  0
 9L4  CONST_67  O19   C6   N9   C12     0.00   0.0  0
 9L4  Var_01    C38   C36  C35  C23    56.07  30.0  1
 9L4  Var_02    C38   C37  C34  C23   -55.83  30.0  1
 9L4  Var_03    C36   C38  C37  C34    54.82  30.0  1
 9L4  Var_04    C35   C36  C38  C37   -55.01  30.0  1
 9L4  Var_05    O29   C13  C16  C22    -0.16  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
 9L4  chir_01  C7   N1   C6   C23  positiv
 9L4  chir_02  C23  C34  C35  C7   negativ

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
 9L4  plan-1  C17   0.020
 9L4  plan-1  C21   0.020
 9L4  plan-1  C22   0.020
 9L4  plan-1  C16   0.020
 9L4  plan-1  C12   0.020
 9L4  plan-1  C18   0.020
 9L4  plan-1  H4    0.020
 9L4  plan-1  H5    0.020
 9L4  plan-1  H23   0.020
 9L4  plan-1  N9    0.020
 9L4  plan-1  C13   0.020
 9L4  plan-1  CL28  0.020
 9L4  plan-2  C24   0.020
 9L4  plan-2  C2    0.020
 9L4  plan-2  C14   0.020
 9L4  plan-2  C32   0.020
 9L4  plan-2  C30   0.020
 9L4  plan-2  CL33  0.020
 9L4  plan-2  C31   0.020
 9L4  plan-2  C25   0.020
 9L4  plan-2  H6    0.020
 9L4  plan-2  H20   0.020
 9L4  plan-2  H21   0.020
 9L4  plan-2  H22   0.020
 9L4  plan-3  N1    0.020
 9L4  plan-3  N3    0.020
 9L4  plan-3  C4    0.020
 9L4  plan-3  C5    0.020
 9L4  plan-3  C7    0.020
 9L4  plan-3  C8    0.020
 9L4  plan-3  C10   0.020
 9L4  plan-3  C15   0.020
 9L4  plan-3  C2    0.020
 9L4  plan-3  F27   0.020
 9L4  plan-3  C11   0.020
 9L4  plan-3  F26   0.020
 9L4  plan-3  C14   0.020
 9L4  plan-3  H2    0.020
 9L4  plan-3  H3    0.020
 9L4  plan-4  C6    0.020
 9L4  plan-4  C7    0.020
 9L4  plan-4  C12   0.020
 9L4  plan-4  H8    0.020
 9L4  plan-4  N9    0.020
 9L4  plan-4  O19   0.020
 9L4  plan-5  O20   0.020
 9L4  plan-5  O29   0.020
 9L4  plan-5  C16   0.020
 9L4  plan-5  C13   0.020

