# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 17:11:33 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 2-(4-{[1-(4-chlorobenzyl)piperidin-4-yl]methoxy}phenyl)-1H-benzimidazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc2[nH]c(nc2c1)c3ccc(OCC4CCN(CC4)Cc5ccc(Cl)cc5)cc3
#
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
 A9T  A9T  2-(4-{[1-(4-chlorobenzyl)piperidin-4-yl]methoxy}phenyl)-1H-benzimidazole-5-carboxamide  ligand  61  34  .  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_A9T
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
 A9T  C1    C   C     0   0.493  -10.3054   1.5753  -0.4677
 A9T  N1    N   NH2   0  -0.819  -11.3154   1.7141   0.4075
 A9T  O1    O   O2    0  -0.468    0.6756  -1.3462  -0.7134
 A9T  C2    C   CR6   0  -0.056   -9.0873   0.8613   0.0219
 A9T  C3    C   CR16  0  -0.375   -7.9065   1.0546  -0.6837
 A9T  N3    N   N     0  -0.483   -5.4812   0.4390  -0.7426
 A9T  C4    C   CR56  0   0.182   -6.7582   0.4077  -0.2436
 A9T  N4    N   NR15  0  -0.731   -5.5389  -0.8920   1.0333
 A9T  C5    C   CR5   0   0.482   -4.7821  -0.3437   0.0385
 A9T  C6    C   CR56  0   0.346   -6.8135  -0.4317   0.8826
 A9T  C7    C   CR16  0  -0.299   -7.9896  -0.6557   1.5860
 A9T  C8    C   CR16  0  -0.303   -9.1188   0.0040   1.1390
 A9T  C9    C   CR6   0  -0.010   -3.3584  -0.6156  -0.1125
 A9T  C10   C   CR16  0  -0.271   -2.7043  -0.2521  -1.2944
 A9T  C11   C   CR16  0  -0.335   -1.3604  -0.5018  -1.4669
 A9T  C12   C   CR6   0   0.395   -0.6204  -1.1249  -0.4558
 A9T  C13   C   CR16  0  -0.367   -1.2579  -1.4770   0.7331
 A9T  C14   C   CR16  0  -0.286   -2.6115  -1.2235   0.8918
 A9T  C20   C   CH2   0  -0.325    5.1649  -3.0338   0.3283
 A9T  C19   C   CH2   0  -0.442    3.7331  -2.8398   0.8225
 A9T  C18   C   CH1   0  -0.282    2.8810  -2.1604  -0.2509
 A9T  C17   C   CH2   0  -0.430    3.5600  -0.8725  -0.7167
 A9T  C16   C   CH2   0  -0.321    5.0086  -1.1450  -1.1271
 A9T  NBG   N   NT    0  -0.400    5.8062  -1.8031  -0.1027
 A9T  CAS   C   CH2   0  -0.163    1.4838  -1.9415   0.2919
 A9T  OAB   O   O     0  -0.487  -10.3695   2.0070  -1.6121
 A9T  C22   C   CR6   0   0.115    7.1794   0.1109   0.5682
 A9T  C23   C   CR16  0  -0.320    6.9980   1.4530   0.8780
 A9T  C24   C   CR16  0  -0.197    7.9355   2.4116   0.5129
 A9T  C25   C   CR6   0  -0.057    9.0670   2.0129  -0.1769
 A9T  C26   C   CR16  0  -0.200    9.2724   0.6800  -0.5054
 A9T  CL1   CL  CL    0  -0.136   10.2466   3.1976  -0.6440
 A9T  C21   C   CH2   0  -0.343    6.1775  -0.9303   0.9954
 A9T  C27   C   CR16  0  -0.288    8.3255  -0.2597  -0.1319
 A9T  H23   H   HCR6  0   0.258    6.1081   1.7667   1.4106
 A9T  H24   H   HCR6  0   0.277    7.7769   3.4528   0.7594
 A9T  H26   H   HCR6  0   0.276   10.1603   0.3777  -1.0443
 A9T  H21   H   HCH2  0   0.220    5.3264  -0.4274   1.4782
 A9T  H22   H   HCH2  0   0.254    6.6330  -1.5540   1.7710
 A9T  H27   H   HCR6  0   0.255    8.4793  -1.2988  -0.3933
 A9T  H11N  H   HNH2  0   0.410  -11.2145   1.5208   1.3882
 A9T  H12N  H   HNH2  0   0.403  -12.1341   2.2326   0.1334
 A9T  HAS1  H   HCH2  0   0.221    1.5182  -1.2925   1.1761
 A9T  HAS2  H   HCH2  0   0.234    1.0564  -2.9027   0.6006
 A9T  H3    H   HCR6  0   0.260   -7.8752   1.7025  -1.5496
 A9T  H8    H   HCR6  0   0.256  -10.0488  -0.1775   1.6612
 A9T  H4    H   HNR5  0   0.425   -5.2297  -1.5516   1.7294
 A9T  H7    H   HCR6  0   0.273   -8.0293  -1.3179   2.4404
 A9T  H10   H   HCR6  0   0.259   -3.2618   0.2262  -2.0886
 A9T  H14   H   HCR6  0   0.252   -3.0659  -1.5057   1.8331
 A9T  H11   H   HCR6  0   0.268   -0.8688  -0.2195  -2.3892
 A9T  H13   H   HCR6  0   0.287   -0.7232  -1.9479   1.5455
 A9T  H161  H   HCH2  0   0.229    5.0083  -1.7869  -2.0152
 A9T  H162  H   HCH2  0   0.243    5.5007  -0.2144  -1.4174
 A9T  H171  H   HCH2  0   0.240    3.0279  -0.4393  -1.5661
 A9T  H172  H   HCH2  0   0.216    3.5217  -0.1271   0.0855
 A9T  H18   H   HCH1  0   0.230    2.8145  -2.8453  -1.1070
 A9T  H191  H   HCH2  0   0.239    3.3043  -3.8089   1.0920
 A9T  H192  H   HCH2  0   0.224    3.7324  -2.2321   1.7344
 A9T  H201  H   HCH2  0   0.240    5.7770  -3.5003   1.1034
 A9T  H202  H   HCH2  0   0.230    5.1548  -3.7230  -0.5232

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
 A9T  C1   N1    single    1.344  0.020  1.344
 A9T  C1   C2    single    1.494  0.020  1.494
 A9T  C1   OAB   double    1.225  0.020  1.225
 A9T  O1   C12   single    1.340  0.020  1.340
 A9T  O1   CAS   single    1.421  0.020  1.421
 A9T  C2   C3    aromatic  1.389  0.020  1.389
 A9T  C2   C8    aromatic  1.409  0.020  1.409
 A9T  C3   C4    aromatic  1.390  0.020  1.390
 A9T  N3   C4    aromatic  1.371  0.020  1.371
 A9T  N3   C5    aromatic  1.308  0.020  1.308
 A9T  C4   C6    aromatic  1.406  0.020  1.406
 A9T  N4   C5    aromatic  1.365  0.020  1.365
 A9T  N4   C6    aromatic  1.364  0.020  1.364
 A9T  C5   C9    single    1.457  0.020  1.457
 A9T  C6   C7    aromatic  1.389  0.020  1.389
 A9T  C7   C8    aromatic  1.382  0.020  1.382
 A9T  C9   C10   aromatic  1.399  0.020  1.399
 A9T  C9   C14   aromatic  1.391  0.020  1.391
 A9T  C10  C11   aromatic  1.378  0.020  1.378
 A9T  C11  C12   aromatic  1.399  0.020  1.399
 A9T  C12  C13   aromatic  1.394  0.020  1.394
 A9T  C13  C14   aromatic  1.386  0.020  1.386
 A9T  C16  C17   single    1.530  0.020  1.530
 A9T  C16  NBG   single    1.456  0.020  1.456
 A9T  C17  C18   single    1.529  0.020  1.529
 A9T  C18  C19   single    1.530  0.020  1.530
 A9T  C18  CAS   single    1.515  0.020  1.515
 A9T  C19  C20   single    1.527  0.020  1.527
 A9T  C20  NBG   single    1.453  0.020  1.453
 A9T  C21  NBG   single    1.451  0.020  1.451
 A9T  C22  C23   aromatic  1.389  0.020  1.389
 A9T  C22  C21   single    1.507  0.020  1.507
 A9T  C22  C27   aromatic  1.393  0.020  1.393
 A9T  C23  C24   aromatic  1.390  0.020  1.390
 A9T  C23  H23   single    0.930  0.020  1.080
 A9T  C24  C25   aromatic  1.384  0.020  1.384
 A9T  C24  H24   single    0.930  0.020  1.080
 A9T  C25  C26   aromatic  1.388  0.020  1.388
 A9T  C25  CL1   single    1.736  0.020  1.736
 A9T  C26  C27   aromatic  1.385  0.020  1.385
 A9T  C26  H26   single    0.930  0.020  1.080
 A9T  C21  H21   single    0.970  0.020  1.090
 A9T  C21  H22   single    0.970  0.020  1.090
 A9T  C27  H27   single    0.930  0.020  1.080
 A9T  N1   H11N  single    0.860  0.020  1.020
 A9T  N1   H12N  single    0.860  0.020  1.020
 A9T  CAS  HAS1  single    0.970  0.020  1.090
 A9T  CAS  HAS2  single    0.970  0.020  1.090
 A9T  C3   H3    single    0.930  0.020  1.080
 A9T  C8   H8    single    0.930  0.020  1.080
 A9T  N4   H4    single    0.860  0.020  1.020
 A9T  C7   H7    single    0.930  0.020  1.080
 A9T  C10  H10   single    0.930  0.020  1.080
 A9T  C14  H14   single    0.930  0.020  1.080
 A9T  C11  H11   single    0.930  0.020  1.080
 A9T  C13  H13   single    0.930  0.020  1.080
 A9T  C16  H161  single    0.970  0.020  1.090
 A9T  C16  H162  single    0.970  0.020  1.090
 A9T  C17  H171  single    0.970  0.020  1.090
 A9T  C17  H172  single    0.970  0.020  1.090
 A9T  C18  H18   single    0.970  0.020  1.090
 A9T  C19  H191  single    0.970  0.020  1.090
 A9T  C19  H192  single    0.970  0.020  1.090
 A9T  C20  H201  single    0.970  0.020  1.090
 A9T  C20  H202  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
 A9T  OAB   C1   C2    121.14  3.000
 A9T  OAB   C1   N1    122.20  3.000
 A9T  C2    C1   N1    116.66  3.000
 A9T  H12N  N1   H11N  116.51  3.000
 A9T  H12N  N1   C1    119.14  3.000
 A9T  H11N  N1   C1    122.71  3.000
 A9T  CAS   O1   C12   118.91  3.000
 A9T  C8    C2   C3    120.44  3.000
 A9T  C8    C2   C1    122.17  3.000
 A9T  C3    C2   C1    117.38  3.000
 A9T  H3    C3   C4    120.56  3.000
 A9T  H3    C3   C2    120.96  3.000
 A9T  C4    C3   C2    118.48  3.000
 A9T  C5    N3   C4    105.47  3.000
 A9T  C6    C4   N3    109.99  3.000
 A9T  C6    C4   C3    119.95  3.000
 A9T  N3    C4   C3    130.06  3.000
 A9T  H4    N4   C6    125.74  3.000
 A9T  H4    N4   C5    126.61  3.000
 A9T  C6    N4   C5    107.59  3.000
 A9T  C9    C5   N4    122.83  3.000
 A9T  C9    C5   N3    124.88  3.000
 A9T  N4    C5   N3    112.28  3.000
 A9T  C7    C6   N4    132.94  3.000
 A9T  C7    C6   C4    122.38  3.000
 A9T  N4    C6   C4    104.67  3.000
 A9T  H7    C7   C8    121.18  3.000
 A9T  H7    C7   C6    122.00  3.000
 A9T  C8    C7   C6    116.81  3.000
 A9T  H8    C8   C7    117.78  3.000
 A9T  H8    C8   C2    120.27  3.000
 A9T  C7    C8   C2    121.93  3.000
 A9T  C14   C9   C10   118.19  3.000
 A9T  C14   C9   C5    122.08  3.000
 A9T  C10   C9   C5    119.73  3.000
 A9T  H10   C10  C11   119.40  3.000
 A9T  H10   C10  C9    119.62  3.000
 A9T  C11   C10  C9    120.98  3.000
 A9T  H11   C11  C12   119.44  3.000
 A9T  H11   C11  C10   120.16  3.000
 A9T  C12   C11  C10   120.40  3.000
 A9T  C13   C12  C11   119.13  3.000
 A9T  C13   C12  O1    124.37  3.000
 A9T  C11   C12  O1    116.50  3.000
 A9T  H13   C13  C14   118.47  3.000
 A9T  H13   C13  C12   121.66  3.000
 A9T  C14   C13  C12   119.86  3.000
 A9T  H14   C14  C13   117.50  3.000
 A9T  H14   C14  C9    121.07  3.000
 A9T  C13   C14  C9    121.43  3.000
 A9T  H202  C20  H201  106.73  3.000
 A9T  H202  C20  NBG   107.84  3.000
 A9T  H201  C20  NBG   108.95  3.000
 A9T  H202  C20  C19   108.84  3.000
 A9T  H201  C20  C19   110.49  3.000
 A9T  NBG   C20  C19   113.72  3.000
 A9T  H192  C19  H191  106.62  3.000
 A9T  H192  C19  C18   109.71  3.000
 A9T  H191  C19  C18   110.37  3.000
 A9T  H192  C19  C20   109.90  3.000
 A9T  H191  C19  C20   109.57  3.000
 A9T  C18   C19  C20   110.58  3.000
 A9T  H18   C18  CAS   108.27  3.000
 A9T  H18   C18  C17   108.35  3.000
 A9T  CAS   C18  C17   113.40  3.000
 A9T  H18   C18  C19   107.68  3.000
 A9T  CAS   C18  C19   109.06  3.000
 A9T  C17   C18  C19   109.91  3.000
 A9T  H172  C17  H171  106.42  3.000
 A9T  H172  C17  C16   110.53  3.000
 A9T  H171  C17  C16   108.87  3.000
 A9T  H172  C17  C18   109.54  3.000
 A9T  H171  C17  C18   110.78  3.000
 A9T  C16   C17  C18   110.62  3.000
 A9T  H162  C16  H161  106.49  3.000
 A9T  H162  C16  NBG   109.00  3.000
 A9T  H161  C16  NBG   107.80  3.000
 A9T  H162  C16  C17   110.25  3.000
 A9T  H161  C16  C17   108.75  3.000
 A9T  NBG   C16  C17   114.24  3.000
 A9T  C21   NBG  C16   113.63  3.000
 A9T  C21   NBG  C20   113.45  3.000
 A9T  C16   NBG  C20   110.48  3.000
 A9T  HAS2  CAS  HAS1  107.69  3.000
 A9T  HAS2  CAS  C18   109.50  3.000
 A9T  HAS1  CAS  C18   110.20  3.000
 A9T  HAS2  CAS  O1    110.17  3.000
 A9T  HAS1  CAS  O1    109.89  3.000
 A9T  C18   CAS  O1    109.37  3.000
 A9T  C27   C22  C21   120.38  3.000
 A9T  C27   C22  C23   118.45  3.000
 A9T  C21   C22  C23   121.17  3.000
 A9T  H23   C23  C24   118.91  3.000
 A9T  H23   C23  C22   119.77  3.000
 A9T  C24   C23  C22   121.32  3.000
 A9T  H24   C24  C25   120.72  3.000
 A9T  H24   C24  C23   120.35  3.000
 A9T  C25   C24  C23   118.93  3.000
 A9T  CL1   C25  C26   119.41  3.000
 A9T  CL1   C25  C24   119.55  3.000
 A9T  C26   C25  C24   121.04  3.000
 A9T  H26   C26  C27   120.38  3.000
 A9T  H26   C26  C25   120.51  3.000
 A9T  C27   C26  C25   119.10  3.000
 A9T  H22   C21  H21   105.75  3.000
 A9T  H22   C21  C22   108.54  3.000
 A9T  H21   C21  C22   108.84  3.000
 A9T  H22   C21  NBG   107.46  3.000
 A9T  H21   C21  NBG   114.15  3.000
 A9T  C22   C21  NBG   111.79  3.000
 A9T  H27   C27  C26   119.27  3.000
 A9T  H27   C27  C22   119.57  3.000
 A9T  C26   C27  C22   121.15  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
 A9T  CONST_01  N3    C4   C3   C2    180.00   0.0  0
 A9T  CONST_02  C6    C4   C3   C2      0.00   0.0  0
 A9T  CONST_03  C6    C7   C8   C2      0.00   0.0  0
 A9T  CONST_04  C7    C8   C2   C3      0.00   0.0  0
 A9T  CONST_05  C5    N3   C4   C3    180.00   0.0  0
 A9T  CONST_06  N4    C6   C4   C3    180.00   0.0  0
 A9T  CONST_07  C7    C6   C4   C3      0.00   0.0  0
 A9T  CONST_08  N4    C6   C4   N3      0.00   0.0  0
 A9T  CONST_09  C7    C6   C4   N3    180.00   0.0  0
 A9T  CONST_10  C6    N4   C5   N3      0.00   0.0  0
 A9T  CONST_11  C10   C9   C5   N3      0.00   0.0  0
 A9T  CONST_12  C14   C9   C5   N3    180.00   0.0  0
 A9T  CONST_13  C8    C2   C3   C4      0.00   0.0  0
 A9T  CONST_14  N4    C5   N3   C4      0.00   0.0  0
 A9T  CONST_15  C9    C5   N3   C4    180.00   0.0  0
 A9T  CONST_16  C5    N4   C6   C4      0.00   0.0  0
 A9T  CONST_17  C8    C7   C6   C4      0.00   0.0  0
 A9T  CONST_18  C10   C9   C5   N4    180.00   0.0  0
 A9T  CONST_19  C14   C9   C5   N4      0.00   0.0  0
 A9T  CONST_20  C8    C7   C6   N4    180.00   0.0  0
 A9T  CONST_21  C6    C4   N3   C5      0.00   0.0  0
 A9T  CONST_22  C7    C6   N4   C5    180.00   0.0  0
 A9T  CONST_23  C11   C10  C9   C5    180.00   0.0  0
 A9T  CONST_24  C13   C14  C9   C5    180.00   0.0  0
 A9T  CONST_25  C9    C5   N4   C6    180.00   0.0  0
 A9T  CONST_26  C12   C11  C10  C9      0.00   0.0  0
 A9T  CONST_27  C12   C13  C14  C9      0.00   0.0  0
 A9T  CONST_28  C13   C14  C9   C10     0.00   0.0  0
 A9T  CONST_29  C13   C12  C11  C10     0.00   0.0  0
 A9T  CONST_30  C14   C9   C10  C11     0.00   0.0  0
 A9T  CONST_31  C14   C13  C12  C11     0.00   0.0  0
 A9T  CONST_32  C25   C24  C23  C22     0.00   0.0  0
 A9T  CONST_33  C25   C26  C27  C22     0.00   0.0  0
 A9T  CONST_34  C26   C27  C22  C23     0.00   0.0  0
 A9T  CONST_35  C26   C25  C24  C23     0.00   0.0  0
 A9T  CONST_36  C27   C22  C23  C24     0.00   0.0  0
 A9T  CONST_37  C27   C26  C25  C24     0.00   0.0  0
 A9T  CONST_38  C4    C3   C2   C1    180.00   0.0  0
 A9T  CONST_39  C7    C8   C2   C1    180.00   0.0  0
 A9T  CONST_40  C10   C11  C12  O1    180.00   0.0  0
 A9T  CONST_41  C14   C13  C12  O1    180.00   0.0  0
 A9T  CONST_42  CL1   C25  C24  C23   180.00   0.0  0
 A9T  CONST_43  C21   C22  C23  C24   180.00   0.0  0
 A9T  CONST_44  C21   C22  C27  C26   180.00   0.0  0
 A9T  CONST_45  C27   C26  C25  CL1   180.00   0.0  0
 A9T  CONST_46  H7    C7   C8   C2    180.00   0.0  0
 A9T  CONST_47  H8    C8   C2   C3    180.00   0.0  0
 A9T  CONST_48  H3    C3   C4   N3      0.00   0.0  0
 A9T  CONST_49  H4    N4   C5   N3    180.00   0.0  0
 A9T  CONST_50  H10   C10  C9   C5      0.00   0.0  0
 A9T  CONST_51  H14   C14  C9   C5      0.00   0.0  0
 A9T  CONST_52  H11   C11  C10  C9    180.00   0.0  0
 A9T  CONST_53  H13   C13  C14  C9    180.00   0.0  0
 A9T  CONST_54  H24   C24  C23  C22   180.00   0.0  0
 A9T  CONST_55  H26   C26  C27  C22   180.00   0.0  0
 A9T  CONST_56  H27   C27  C22  C23   180.00   0.0  0
 A9T  CONST_57  H23   C23  C24  C25   180.00   0.0  0
 A9T  CONST_58  H11N  N1   C1   C2      0.00   0.0  0
 A9T  CONST_59  H12N  N1   C1   C2    180.00   0.0  0
 A9T  Var_01    C17   C16  NBG  C20    54.98  30.0  1
 A9T  Var_02    C16   NBG  C20  C19   -55.63  30.0  1
 A9T  Var_03    NBG   C16  C17  C18   -54.42  30.0  1
 A9T  Var_04    NBG   C20  C19  C18    55.96  30.0  1
 A9T  Var_05    C22   C21  NBG  C20   163.10  30.0  1
 A9T  Var_06    C23   C22  C21  NBG   131.29  30.0  3
 A9T  Var_07    C3    C2   C1   N1   -160.74  30.0  2
 A9T  Var_08    C18   CAS  O1   C12   176.93  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
 A9T  chir_01  C18  C17  C19  CAS  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
 A9T  plan-1  O1    0.020
 A9T  plan-1  C5    0.020
 A9T  plan-1  C9    0.020
 A9T  plan-1  C10   0.020
 A9T  plan-1  C11   0.020
 A9T  plan-1  C12   0.020
 A9T  plan-1  C13   0.020
 A9T  plan-1  C14   0.020
 A9T  plan-1  H10   0.020
 A9T  plan-1  H14   0.020
 A9T  plan-1  H11   0.020
 A9T  plan-1  H13   0.020
 A9T  plan-2  C22   0.020
 A9T  plan-2  C23   0.020
 A9T  plan-2  C24   0.020
 A9T  plan-2  C25   0.020
 A9T  plan-2  C26   0.020
 A9T  plan-2  CL1   0.020
 A9T  plan-2  C21   0.020
 A9T  plan-2  C27   0.020
 A9T  plan-2  H23   0.020
 A9T  plan-2  H24   0.020
 A9T  plan-2  H26   0.020
 A9T  plan-2  H27   0.020
 A9T  plan-3  C1    0.020
 A9T  plan-3  C2    0.020
 A9T  plan-3  C3    0.020
 A9T  plan-3  N3    0.020
 A9T  plan-3  C4    0.020
 A9T  plan-3  N4    0.020
 A9T  plan-3  C5    0.020
 A9T  plan-3  C6    0.020
 A9T  plan-3  C7    0.020
 A9T  plan-3  C8    0.020
 A9T  plan-3  C9    0.020
 A9T  plan-3  H3    0.020
 A9T  plan-3  H8    0.020
 A9T  plan-3  H4    0.020
 A9T  plan-3  H7    0.020
 A9T  plan-4  C1    0.020
 A9T  plan-4  N1    0.020
 A9T  plan-4  C2    0.020
 A9T  plan-4  OAB   0.020
 A9T  plan-4  H11N  0.020
 A9T  plan-4  H12N  0.020

