# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 07:32:02 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 2-{4-[(1-benzylpiperidin-4-yl)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc2nc([nH]c2c1)c3ccc(OCC4CCN(CC4)Cc5ccccc5)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
 A9U  A9U  2-{4-[(1-benzylpiperidin-4-yl)methoxy]phenyl}-1H-benzimidazole-6-carboxamide  ligand  61  33  .  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_A9U
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
 A9U  C1    C  C     0   0.508   -9.7044  -0.6205  -0.9464
 A9U  N1    N  NH2   0  -0.830  -10.8229  -0.8271  -0.2353
 A9U  O1    O  O2    0  -0.468    1.5005   1.1422   0.5108
 A9U  C2    C  CR6   0  -0.070   -8.4300  -0.4262  -0.1863
 A9U  C3    C  CR16  0  -0.346   -7.2698  -0.2771  -0.9393
 A9U  N3    N  NR15  0  -0.738   -4.7921   0.0887  -0.6658
 A9U  C4    C  CR56  0   0.369   -6.0839  -0.0926  -0.2518
 A9U  N4    N  N     0  -0.488   -4.7239   0.1501   1.5516
 A9U  C5    C  CR5   0   0.497   -4.0211   0.2310   0.4459
 A9U  C6    C  CR56  0   0.164   -6.0141  -0.0501   1.1511
 A9U  C7    C  CR16  0  -0.328   -7.1817  -0.1985   1.8986
 A9U  C8    C  CR16  0  -0.291   -8.3703  -0.3828   1.2208
 A9U  C9    C  CR6   0  -0.015   -2.5819   0.4557   0.4055
 A9U  C10   C  CR16  0  -0.269   -1.8772   0.5822   1.6079
 A9U  C11   C  CR16  0  -0.334   -0.5191   0.8075   1.6138
 A9U  C12   C  CR6   0   0.396    0.1854   0.9148   0.4095
 A9U  C13   C  CR16  0  -0.367   -0.5035   0.7861  -0.7956
 A9U  C14   C  CR16  0  -0.287   -1.8715   0.5590  -0.7868
 A9U  C20   C  CH2   0  -0.324    6.0047   2.1458  -1.1290
 A9U  C19   C  CH2   0  -0.441    4.5438   1.9062  -1.5122
 A9U  C18   C  CH1   0  -0.281    3.7053   1.6085  -0.2682
 A9U  C17   C  CH2   0  -0.430    4.3453   0.4706   0.5262
 A9U  C16   C  CH2   0  -0.320    5.8119   0.7840   0.8224
 A9U  NBH   N  NT    0  -0.400    6.6054   1.0657  -0.3644
 A9U  CAS   C  CH2   0  -0.163    2.2735   1.3172  -0.6689
 A9U  OAB   O  O     0  -0.488   -9.7154  -0.5901  -2.1717
 A9U  C22   C  CR6   0   0.099    7.8324  -1.0607  -0.4540
 A9U  C23   C  CR16  0  -0.317    7.5802  -2.4283  -0.4490
 A9U  C24   C  CR16  0  -0.242    8.4579  -3.3141   0.1662
 A9U  C25   C  CR16  0  -0.271    9.6003  -2.8370   0.7921
 A9U  C26   C  CR16  0  -0.243    9.8573  -1.4701   0.7993
 A9U  C21   C  CH2   0  -0.336    6.9021  -0.1087  -1.1616
 A9U  C27   C  CR16  0  -0.284    8.9801  -0.5905   0.1823
 A9U  H25   H  HCR6  0   0.252   10.2858  -3.5224   1.2739
 A9U  H23   H  HCR6  0   0.246    6.6851  -2.8074  -0.9288
 A9U  H24   H  HCR6  0   0.253    8.2428  -4.3752   0.1606
 A9U  H26   H  HCR6  0   0.252   10.7459  -1.0896   1.2869
 A9U  H21   H  HCH2  0   0.216    6.0104  -0.6638  -1.4901
 A9U  H22   H  HCH2  0   0.251    7.3898   0.2353  -2.0797
 A9U  H27   H  HCR6  0   0.243    9.1792   0.4739   0.1989
 A9U  H11N  H  HNH2  0   0.414  -10.8471  -0.8875   0.7659
 A9U  H12N  H  HNH2  0   0.404  -11.6958  -0.9633  -0.7176
 A9U  HAS1  H  HCH2  0   0.222    2.2299   0.4135  -1.2897
 A9U  HAS2  H  HCH2  0   0.235    1.8712   2.1488  -1.2591
 A9U  H3    H  HCR6  0   0.270   -7.3010  -0.3040  -2.0198
 A9U  H8    H  HCR6  0   0.244   -9.2655  -0.4882   1.8185
 A9U  HA    H  HNR5  0   0.426   -4.4844   0.1183  -1.6244
 A9U  H7    H  HCR6  0   0.262   -7.1599  -0.1672   2.9797
 A9U  H10   H  HCR6  0   0.260   -2.4077   0.5040   2.5473
 A9U  H14   H  HCR6  0   0.251   -2.3674   0.4658  -1.7447
 A9U  H11   H  HCR6  0   0.268    0.0127   0.9094   2.5513
 A9U  H13   H  HCR6  0   0.287    0.0043   0.8606  -1.7472
 A9U  H161  H  HCH2  0   0.227    5.8628   1.6634   1.4734
 A9U  H162  H  HCH2  0   0.242    6.2716  -0.0375   1.3759
 A9U  H171  H  HCH2  0   0.239    3.8175   0.3039   1.4675
 A9U  H172  H  HCH2  0   0.215    4.2701  -0.4628  -0.0438
 A9U  H18   H  HCH1  0   0.230    3.7052   2.5112   0.3578
 A9U  H191  H  HCH2  0   0.237    4.1591   2.7916  -2.0262
 A9U  H192  H  HCH2  0   0.224    4.4652   1.0764  -2.2229
 A9U  H201  H  HCH2  0   0.239    6.6065   2.3257  -2.0230
 A9U  H202  H  HCH2  0   0.228    6.0594   3.0567  -0.5218

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
 A9U  C1   N1    single    1.341  0.020  1.341
 A9U  C1   C2    single    1.497  0.020  1.497
 A9U  C1   OAB   double    1.226  0.020  1.226
 A9U  O1   C12   single    1.338  0.020  1.338
 A9U  O1   CAS   single    1.421  0.020  1.421
 A9U  C2   C3    aromatic  1.391  0.020  1.391
 A9U  C2   C8    aromatic  1.409  0.020  1.409
 A9U  C3   C4    aromatic  1.383  0.020  1.383
 A9U  N3   C4    aromatic  1.369  0.020  1.369
 A9U  N3   C5    aromatic  1.360  0.020  1.360
 A9U  C4   C6    aromatic  1.405  0.020  1.405
 A9U  N4   C5    aromatic  1.313  0.020  1.313
 A9U  N4   C6    aromatic  1.366  0.020  1.366
 A9U  C5   C9    single    1.457  0.020  1.457
 A9U  C6   C7    aromatic  1.394  0.020  1.394
 A9U  C7   C8    aromatic  1.381  0.020  1.381
 A9U  C9   C10   aromatic  1.399  0.020  1.399
 A9U  C9   C14   aromatic  1.392  0.020  1.392
 A9U  C10  C11   aromatic  1.377  0.020  1.377
 A9U  C11  C12   aromatic  1.399  0.020  1.399
 A9U  C12  C13   aromatic  1.394  0.020  1.394
 A9U  C13  C14   aromatic  1.387  0.020  1.387
 A9U  C16  C17   single    1.529  0.020  1.529
 A9U  C16  NBH   single    1.455  0.020  1.455
 A9U  C17  C18   single    1.528  0.020  1.528
 A9U  C18  C19   single    1.529  0.020  1.529
 A9U  C18  CAS   single    1.515  0.020  1.515
 A9U  C19  C20   single    1.529  0.020  1.529
 A9U  C20  NBH   single    1.453  0.020  1.453
 A9U  C21  NBH   single    1.450  0.020  1.450
 A9U  C22  C23   aromatic  1.391  0.020  1.391
 A9U  C22  C21   single    1.507  0.020  1.507
 A9U  C22  C27   aromatic  1.394  0.020  1.394
 A9U  C23  C24   aromatic  1.391  0.020  1.391
 A9U  C23  H23   single    0.930  0.020  1.080
 A9U  C24  C25   aromatic  1.387  0.020  1.387
 A9U  C24  H24   single    0.930  0.020  1.080
 A9U  C25  C26   aromatic  1.391  0.020  1.391
 A9U  C25  H25   single    0.930  0.020  1.080
 A9U  C26  C27   aromatic  1.387  0.020  1.387
 A9U  C26  H26   single    0.930  0.020  1.080
 A9U  C21  H21   single    0.970  0.020  1.090
 A9U  C21  H22   single    0.970  0.020  1.090
 A9U  C27  H27   single    0.930  0.020  1.080
 A9U  N1   H11N  single    0.860  0.020  1.020
 A9U  N1   H12N  single    0.860  0.020  1.020
 A9U  CAS  HAS1  single    0.970  0.020  1.090
 A9U  CAS  HAS2  single    0.970  0.020  1.090
 A9U  C3   H3    single    0.930  0.020  1.080
 A9U  C8   H8    single    0.930  0.020  1.080
 A9U  N3   HA    single    0.860  0.020  1.020
 A9U  C7   H7    single    0.930  0.020  1.080
 A9U  C10  H10   single    0.930  0.020  1.080
 A9U  C14  H14   single    0.930  0.020  1.080
 A9U  C11  H11   single    0.930  0.020  1.080
 A9U  C13  H13   single    0.930  0.020  1.080
 A9U  C16  H161  single    0.970  0.020  1.090
 A9U  C16  H162  single    0.970  0.020  1.090
 A9U  C17  H171  single    0.970  0.020  1.090
 A9U  C17  H172  single    0.970  0.020  1.090
 A9U  C18  H18   single    0.970  0.020  1.090
 A9U  C19  H191  single    0.970  0.020  1.090
 A9U  C19  H192  single    0.970  0.020  1.090
 A9U  C20  H201  single    0.970  0.020  1.090
 A9U  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
 A9U  OAB   C1   C2    120.81  3.000
 A9U  OAB   C1   N1    121.75  3.000
 A9U  C2    C1   N1    117.44  3.000
 A9U  H12N  N1   H11N  116.68  3.000
 A9U  H12N  N1   C1    119.34  3.000
 A9U  H11N  N1   C1    123.95  3.000
 A9U  CAS   O1   C12   119.50  3.000
 A9U  C8    C2   C3    120.13  3.000
 A9U  C8    C2   C1    123.18  3.000
 A9U  C3    C2   C1    116.69  3.000
 A9U  H3    C3   C4    121.65  3.000
 A9U  H3    C3   C2    120.94  3.000
 A9U  C4    C3   C2    117.41  3.000
 A9U  HA    N3   C5    126.98  3.000
 A9U  HA    N3   C4    125.46  3.000
 A9U  C5    N3   C4    107.56  3.000
 A9U  C6    C4   N3    104.54  3.000
 A9U  C6    C4   C3    122.88  3.000
 A9U  N3    C4   C3    132.58  3.000
 A9U  C6    N4   C5    105.54  3.000
 A9U  C9    C5   N4    124.17  3.000
 A9U  C9    C5   N3    123.59  3.000
 A9U  N4    C5   N3    112.24  3.000
 A9U  C7    C6   N4    130.51  3.000
 A9U  C7    C6   C4    119.37  3.000
 A9U  N4    C6   C4    110.13  3.000
 A9U  H7    C7   C8    120.78  3.000
 A9U  H7    C7   C6    121.05  3.000
 A9U  C8    C7   C6    118.16  3.000
 A9U  H8    C8   C7    117.02  3.000
 A9U  H8    C8   C2    120.91  3.000
 A9U  C7    C8   C2    122.06  3.000
 A9U  C14   C9   C10   118.18  3.000
 A9U  C14   C9   C5    122.64  3.000
 A9U  C10   C9   C5    119.17  3.000
 A9U  H10   C10  C11   119.47  3.000
 A9U  H10   C10  C9    119.51  3.000
 A9U  C11   C10  C9    121.02  3.000
 A9U  H11   C11  C12   119.39  3.000
 A9U  H11   C11  C10   120.24  3.000
 A9U  C12   C11  C10   120.37  3.000
 A9U  C13   C12  C11   119.22  3.000
 A9U  C13   C12  O1    124.52  3.000
 A9U  C11   C12  O1    116.26  3.000
 A9U  H13   C13  C14   118.70  3.000
 A9U  H13   C13  C12   121.49  3.000
 A9U  C14   C13  C12   119.81  3.000
 A9U  H14   C14  C13   117.40  3.000
 A9U  H14   C14  C9    121.19  3.000
 A9U  C13   C14  C9    121.41  3.000
 A9U  H202  C20  H201  106.80  3.000
 A9U  H202  C20  NBH   107.79  3.000
 A9U  H201  C20  NBH   108.98  3.000
 A9U  H202  C20  C19   108.46  3.000
 A9U  H201  C20  C19   110.30  3.000
 A9U  NBH   C20  C19   114.22  3.000
 A9U  H192  C19  H191  106.44  3.000
 A9U  H192  C19  C18   109.93  3.000
 A9U  H191  C19  C18   110.30  3.000
 A9U  H192  C19  C20   110.48  3.000
 A9U  H191  C19  C20   109.09  3.000
 A9U  C18   C19  C20   110.51  3.000
 A9U  H18   C18  CAS   107.98  3.000
 A9U  H18   C18  C17   108.40  3.000
 A9U  CAS   C18  C17   112.96  3.000
 A9U  H18   C18  C19   107.67  3.000
 A9U  CAS   C18  C19   109.90  3.000
 A9U  C17   C18  C19   109.76  3.000
 A9U  H172  C17  H171  106.56  3.000
 A9U  H172  C17  C16   109.94  3.000
 A9U  H171  C17  C16   109.15  3.000
 A9U  H172  C17  C18   109.57  3.000
 A9U  H171  C17  C18   111.06  3.000
 A9U  C16   C17  C18   110.48  3.000
 A9U  H162  C16  H161  106.45  3.000
 A9U  H162  C16  NBH   109.24  3.000
 A9U  H161  C16  NBH   107.69  3.000
 A9U  H162  C16  C17   110.36  3.000
 A9U  H161  C16  C17   108.92  3.000
 A9U  NBH   C16  C17   113.88  3.000
 A9U  C21   NBH  C16   113.77  3.000
 A9U  C21   NBH  C20   113.40  3.000
 A9U  C16   NBH  C20   110.34  3.000
 A9U  HAS2  CAS  HAS1  107.80  3.000
 A9U  HAS2  CAS  C18   110.08  3.000
 A9U  HAS1  CAS  C18   110.21  3.000
 A9U  HAS2  CAS  O1    109.92  3.000
 A9U  HAS1  CAS  O1    110.28  3.000
 A9U  C18   CAS  O1    108.55  3.000
 A9U  C27   C22  C21   120.62  3.000
 A9U  C27   C22  C23   118.64  3.000
 A9U  C21   C22  C23   120.72  3.000
 A9U  H23   C23  C24   119.62  3.000
 A9U  H23   C23  C22   119.48  3.000
 A9U  C24   C23  C22   120.91  3.000
 A9U  H24   C24  C25   120.20  3.000
 A9U  H24   C24  C23   119.78  3.000
 A9U  C25   C24  C23   120.02  3.000
 A9U  H25   C25  C26   120.20  3.000
 A9U  H25   C25  C24   120.30  3.000
 A9U  C26   C25  C24   119.50  3.000
 A9U  H26   C26  C27   119.78  3.000
 A9U  H26   C26  C25   119.95  3.000
 A9U  C27   C26  C25   120.27  3.000
 A9U  H22   C21  H21   105.61  3.000
 A9U  H22   C21  C22   108.49  3.000
 A9U  H21   C21  C22   108.76  3.000
 A9U  H22   C21  NBH   107.31  3.000
 A9U  H21   C21  NBH   114.01  3.000
 A9U  C22   C21  NBH   112.31  3.000
 A9U  H27   C27  C26   120.01  3.000
 A9U  H27   C27  C22   119.33  3.000
 A9U  C26   C27  C22   120.66  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
 A9U  CONST_01  N3    C4   C3   C2   180.00   0.0  0
 A9U  CONST_02  C6    C4   C3   C2     0.00   0.0  0
 A9U  CONST_03  C6    C7   C8   C2     0.00   0.0  0
 A9U  CONST_04  C7    C8   C2   C3     0.00   0.0  0
 A9U  CONST_05  C5    N3   C4   C3   180.00   0.0  0
 A9U  CONST_06  N4    C6   C4   C3   180.00   0.0  0
 A9U  CONST_07  C7    C6   C4   C3     0.00   0.0  0
 A9U  CONST_08  N4    C6   C4   N3     0.00   0.0  0
 A9U  CONST_09  C7    C6   C4   N3   180.00   0.0  0
 A9U  CONST_10  C6    N4   C5   N3     0.00   0.0  0
 A9U  CONST_11  C10   C9   C5   N3   180.00   0.0  0
 A9U  CONST_12  C14   C9   C5   N3     0.00   0.0  0
 A9U  CONST_13  C8    C2   C3   C4     0.00   0.0  0
 A9U  CONST_14  N4    C5   N3   C4     0.00   0.0  0
 A9U  CONST_15  C9    C5   N3   C4   180.00   0.0  0
 A9U  CONST_16  C5    N4   C6   C4     0.00   0.0  0
 A9U  CONST_17  C8    C7   C6   C4     0.00   0.0  0
 A9U  CONST_18  C10   C9   C5   N4     0.00   0.0  0
 A9U  CONST_19  C14   C9   C5   N4   180.00   0.0  0
 A9U  CONST_20  C8    C7   C6   N4   180.00   0.0  0
 A9U  CONST_21  C6    C4   N3   C5     0.00   0.0  0
 A9U  CONST_22  C7    C6   N4   C5   180.00   0.0  0
 A9U  CONST_23  C11   C10  C9   C5   180.00   0.0  0
 A9U  CONST_24  C13   C14  C9   C5   180.00   0.0  0
 A9U  CONST_25  C9    C5   N4   C6   180.00   0.0  0
 A9U  CONST_26  C12   C11  C10  C9     0.00   0.0  0
 A9U  CONST_27  C12   C13  C14  C9     0.00   0.0  0
 A9U  CONST_28  C13   C14  C9   C10    0.00   0.0  0
 A9U  CONST_29  C13   C12  C11  C10    0.00   0.0  0
 A9U  CONST_30  C14   C9   C10  C11    0.00   0.0  0
 A9U  CONST_31  C14   C13  C12  C11    0.00   0.0  0
 A9U  CONST_32  C25   C24  C23  C22    0.00   0.0  0
 A9U  CONST_33  C25   C26  C27  C22    0.00   0.0  0
 A9U  CONST_34  C26   C27  C22  C23    0.00   0.0  0
 A9U  CONST_35  C26   C25  C24  C23    0.00   0.0  0
 A9U  CONST_36  C27   C22  C23  C24    0.00   0.0  0
 A9U  CONST_37  C27   C26  C25  C24    0.00   0.0  0
 A9U  CONST_38  C4    C3   C2   C1   180.00   0.0  0
 A9U  CONST_39  C7    C8   C2   C1   180.00   0.0  0
 A9U  CONST_40  C10   C11  C12  O1   180.00   0.0  0
 A9U  CONST_41  C14   C13  C12  O1   180.00   0.0  0
 A9U  CONST_42  C21   C22  C23  C24  180.00   0.0  0
 A9U  CONST_43  C21   C22  C27  C26  180.00   0.0  0
 A9U  CONST_44  H7    C7   C8   C2   180.00   0.0  0
 A9U  CONST_45  H8    C8   C2   C3   180.00   0.0  0
 A9U  CONST_46  HA    N3   C4   C3     0.00   0.0  0
 A9U  CONST_47  H3    C3   C4   N3     0.00   0.0  0
 A9U  CONST_48  H10   C10  C9   C5     0.00   0.0  0
 A9U  CONST_49  H14   C14  C9   C5     0.00   0.0  0
 A9U  CONST_50  H11   C11  C10  C9   180.00   0.0  0
 A9U  CONST_51  H13   C13  C14  C9   180.00   0.0  0
 A9U  CONST_52  H24   C24  C23  C22  180.00   0.0  0
 A9U  CONST_53  H26   C26  C27  C22  180.00   0.0  0
 A9U  CONST_54  H27   C27  C22  C23  180.00   0.0  0
 A9U  CONST_55  H25   C25  C24  C23  180.00   0.0  0
 A9U  CONST_56  H23   C23  C24  C25  180.00   0.0  0
 A9U  CONST_57  H11N  N1   C1   C2     0.00   0.0  0
 A9U  CONST_58  H12N  N1   C1   C2   180.00   0.0  0
 A9U  Var_01    C17   C16  NBH  C20   55.40  30.0  1
 A9U  Var_02    C16   NBH  C20  C19  -55.07  30.0  1
 A9U  Var_03    NBH   C16  C17  C18  -55.81  30.0  1
 A9U  Var_04    NBH   C20  C19  C18   55.01  30.0  1
 A9U  Var_05    C22   C21  NBH  C20  165.13  30.0  1
 A9U  Var_06    C23   C22  C21  NBH  135.11  30.0  3
 A9U  Var_07    C3    C2   C1   N1   177.02  30.0  2
 A9U  Var_08    C18   CAS  O1   C12  177.90  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
 A9U  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
 A9U  plan-1  O1    0.020
 A9U  plan-1  C5    0.020
 A9U  plan-1  C9    0.020
 A9U  plan-1  C10   0.020
 A9U  plan-1  C11   0.020
 A9U  plan-1  C12   0.020
 A9U  plan-1  C13   0.020
 A9U  plan-1  C14   0.020
 A9U  plan-1  H10   0.020
 A9U  plan-1  H14   0.020
 A9U  plan-1  H11   0.020
 A9U  plan-1  H13   0.020
 A9U  plan-2  C22   0.020
 A9U  plan-2  C23   0.020
 A9U  plan-2  C24   0.020
 A9U  plan-2  C25   0.020
 A9U  plan-2  C26   0.020
 A9U  plan-2  C21   0.020
 A9U  plan-2  C27   0.020
 A9U  plan-2  H25   0.020
 A9U  plan-2  H23   0.020
 A9U  plan-2  H24   0.020
 A9U  plan-2  H26   0.020
 A9U  plan-2  H27   0.020
 A9U  plan-3  C1    0.020
 A9U  plan-3  C2    0.020
 A9U  plan-3  C3    0.020
 A9U  plan-3  N3    0.020
 A9U  plan-3  C4    0.020
 A9U  plan-3  N4    0.020
 A9U  plan-3  C5    0.020
 A9U  plan-3  C6    0.020
 A9U  plan-3  C7    0.020
 A9U  plan-3  C8    0.020
 A9U  plan-3  C9    0.020
 A9U  plan-3  H3    0.020
 A9U  plan-3  H8    0.020
 A9U  plan-3  HA    0.020
 A9U  plan-3  H7    0.020
 A9U  plan-4  C1    0.020
 A9U  plan-4  N1    0.020
 A9U  plan-4  C2    0.020
 A9U  plan-4  OAB   0.020
 A9U  plan-4  H11N  0.020
 A9U  plan-4  H12N  0.020

