# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 05:38:25 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(2-fluoranylethanimidoylamino)butyl]-4-phenyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FCC(=N)NCCC[C@H](NC(=O)c1ccc(cc1)c2ccccc2)c3[nH]c4ccccc4n3
#
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
 8HT  8HT  ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(2-fluoranylethanimidoylamino)butyl]-4-phenyl-benzamide  ligand  59  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_8HT
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
 8HT  C23  C  CR16  0  -0.263  -8.4738  -1.6423  -0.7324
 8HT  C22  C  CR16  0  -0.240  -7.4349  -1.8985  -1.6175
 8HT  C24  C  CR16  0  -0.239  -8.2108  -0.9808   0.4600
 8HT  C30  C  CR16  0  -0.280   2.5707   6.3929  -1.2315
 8HT  C31  C  CR16  0  -0.270   3.6101   6.3922  -0.2887
 8HT  C21  C  CR16  0  -0.308  -6.1430  -1.4965  -1.3126
 8HT  C25  C  CR16  0  -0.308  -6.9191  -0.5773   0.7640
 8HT  C16  C  CR16  0  -0.297  -3.3944  -1.1897  -0.1464
 8HT  C18  C  CR16  0  -0.299  -4.2518   0.7956   0.8837
 8HT  C15  C  CR16  0  -0.273  -2.1034  -0.7891   0.1538
 8HT  C19  C  CR16  0  -0.251  -2.9640   1.1911   1.1973
 8HT  C29  C  CR16  0  -0.308   1.7746   5.2777  -1.4315
 8HT  C32  C  CR16  0  -0.339   3.8845   5.2763   0.4824
 8HT  C20  C  CR6   0   0.089  -5.8662  -0.8299  -0.1175
 8HT  C17  C  CR6   0   0.093  -4.4912  -0.4029   0.2073
 8HT  C14  C  CR6   0  -0.051  -1.8731   0.4100   0.8243
 8HT  C28  C  CR56  0   0.330   2.0595   4.1616  -0.6544
 8HT  C33  C  CR56  0   0.133   3.0947   4.1424   0.2957
 8HT  C26  C  CR5   0   0.478   2.1788   2.2226   0.3700
 8HT  C12  C  C     0   0.541  -0.5066   0.8737   1.1973
 8HT  C3   C  C     0   0.342   4.3888  -4.8351  -0.4111
 8HT  C2   C  CH2   0  -0.066   3.9305  -6.2132   0.0061
 8HT  C8   C  CH2   0  -0.457   2.8176  -0.1437  -0.0830
 8HT  C6   C  CH2   0  -0.261   3.6909  -2.4771  -0.3892
 8HT  C9   C  CH1   0  -0.170   1.8798   0.7863   0.6892
 8HT  N27  N  NR15  0  -0.698   1.5003   2.9132  -0.5793
 8HT  N4   N  N     0  -0.673   5.4848  -4.7043  -1.0471
 8HT  N34  N  N     0  -0.474   3.1375   2.9156   0.9175
 8HT  N11  N  NH1   0  -0.673   0.5027   0.4557   0.4050
 8HT  N5   N  NH1   0  -0.648   3.5369  -3.8603  -0.0010
 8HT  O13  O  O     0  -0.470  -0.3137   1.5938   2.1649
 8HT  H1   H  HCR6  0   0.260  -9.4819  -1.9555  -0.9707
 8HT  H2   H  HCR6  0   0.259  -7.6312  -2.4082  -2.5519
 8HT  H3   H  HCR6  0   0.259  -9.0125  -0.7826   1.1594
 8HT  H4   H  HCR6  0   0.254   2.3871   7.2856  -1.8150
 8HT  H5   H  HCR6  0   0.252   4.2080   7.2857  -0.1648
 8HT  H6   H  HCR6  0   0.257  -5.3470  -1.6875  -2.0217
 8HT  H7   H  HCR6  0   0.257  -6.7272  -0.0793   1.7063
 8HT  H8   H  HCR6  0   0.263  -3.5465  -2.1414  -0.6390
 8HT  H9   H  HCR6  0   0.261  -5.0801   1.4371   1.1562
 8HT  H10  H  HCR6  0   0.260  -1.2851  -1.4473  -0.1112
 8HT  H11  H  HCR6  0   0.263  -2.8056   2.1233   1.7229
 8HT  H12  H  HCR6  0   0.266   0.9730   5.2779  -2.1581
 8HT  H13  H  HCR6  0   0.254   4.6873   5.2793   1.2084
 8HT  H14  H  HCH2  0   0.237   3.8422  -6.2624   1.0940
 8HT  H15  H  HCH2  0   0.234   2.9496  -6.4283  -0.4251
 8HT  H17  H  HCH2  0   0.246   2.8209  -1.6958   1.4103
 8HT  H18  H  HCH2  0   0.237   1.6682  -1.9651   0.1111
 8HT  H19  H  HCH2  0   0.264   3.8396   0.1931   0.1026
 8HT  H20  H  HCH2  0   0.248   2.6422  -0.0299  -1.1577
 8HT  H21  H  HCH2  0   0.232   3.5847  -2.3555  -1.4745
 8HT  H22  H  HCH2  0   0.237   4.6989  -2.1409  -0.1297
 8HT  H23  H  HCH1  0   0.282   2.0623   0.6540   1.7586
 8HT  H24  H  HNR5  0   0.416   0.7172   2.5742  -1.1153
 8HT  H25  H  H     0   0.333   5.6804  -3.7337  -1.2719
 8HT  H27  H  HNH1  0   0.415   0.2957  -0.0166  -0.4613
 8HT  H28  H  HNH1  0   0.392   2.6201  -4.1427   0.3093
 8HT  F1   F  F     0  -0.360   4.8213  -7.1735  -0.4144
 8HT  C7   C  CH2   0  -0.469   2.6769  -1.6028   0.3301

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
 8HT  C23  C24  aromatic  1.389  0.020  1.389
 8HT  C23  C22  aromatic  1.389  0.020  1.389
 8HT  C24  C25  aromatic  1.387  0.020  1.387
 8HT  C22  C21  aromatic  1.387  0.020  1.387
 8HT  C25  C20  aromatic  1.396  0.020  1.396
 8HT  C21  C20  aromatic  1.396  0.020  1.396
 8HT  C20  C17  single    1.476  0.020  1.476
 8HT  C18  C17  aromatic  1.397  0.020  1.397
 8HT  C18  C19  aromatic  1.383  0.020  1.383
 8HT  C17  C16  aromatic  1.395  0.020  1.395
 8HT  C19  C14  aromatic  1.393  0.020  1.393
 8HT  C16  C15  aromatic  1.385  0.020  1.385
 8HT  C14  C15  aromatic  1.393  0.020  1.393
 8HT  C14  C12  single    1.490  0.020  1.490
 8HT  N11  C12  single    1.350  0.020  1.350
 8HT  N11  C9   single    1.444  0.020  1.444
 8HT  C12  O13  double    1.221  0.020  1.221
 8HT  N27  C28  aromatic  1.370  0.020  1.370
 8HT  N27  C26  aromatic  1.356  0.020  1.356
 8HT  C29  C28  aromatic  1.389  0.020  1.389
 8HT  C29  C30  aromatic  1.385  0.020  1.385
 8HT  C8   C9   single    1.530  0.020  1.530
 8HT  C8   C7   single    1.523  0.020  1.523
 8HT  C28  C33  aromatic  1.405  0.020  1.405
 8HT  C9   C26  single    1.501  0.020  1.501
 8HT  C26  N34  aromatic  1.303  0.020  1.303
 8HT  C2   C3   single    1.511  0.020  1.511
 8HT  C30  C31  aromatic  1.403  0.020  1.403
 8HT  C6   C7   single    1.520  0.020  1.520
 8HT  C6   N5   single    1.445  0.020  1.445
 8HT  C33  N34  aromatic  1.376  0.020  1.376
 8HT  C33  C32  aromatic  1.394  0.020  1.394
 8HT  C3   N5   single    1.358  0.020  1.358
 8HT  C3   N4   double    1.274  0.020  1.274
 8HT  C31  C32  aromatic  1.384  0.020  1.384
 8HT  C23  H1   single    0.930  0.020  1.080
 8HT  C22  H2   single    0.930  0.020  1.080
 8HT  C24  H3   single    0.930  0.020  1.080
 8HT  C30  H4   single    0.930  0.020  1.080
 8HT  C31  H5   single    0.930  0.020  1.080
 8HT  C21  H6   single    0.930  0.020  1.080
 8HT  C25  H7   single    0.930  0.020  1.080
 8HT  C16  H8   single    0.930  0.020  1.080
 8HT  C18  H9   single    0.930  0.020  1.080
 8HT  C15  H10  single    0.930  0.020  1.080
 8HT  C19  H11  single    0.930  0.020  1.080
 8HT  C29  H12  single    0.930  0.020  1.080
 8HT  C32  H13  single    0.930  0.020  1.080
 8HT  C2   H14  single    0.970  0.020  1.090
 8HT  C2   H15  single    0.970  0.020  1.090
 8HT  C7   H17  single    0.970  0.020  1.090
 8HT  C7   H18  single    0.970  0.020  1.090
 8HT  C8   H19  single    0.970  0.020  1.090
 8HT  C8   H20  single    0.970  0.020  1.090
 8HT  C6   H21  single    0.970  0.020  1.090
 8HT  C6   H22  single    0.970  0.020  1.090
 8HT  C9   H23  single    0.970  0.020  1.090
 8HT  N27  H24  single    0.860  0.020  1.020
 8HT  N4   H25  single    0.890  0.020  1.040
 8HT  N11  H27  single    0.860  0.020  1.020
 8HT  N5   H28  single    0.890  0.020  1.040
 8HT  C2   F1   single    1.376  0.020  1.376

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
 8HT  H1   C23  C24  120.22  3.000
 8HT  H1   C23  C22  120.21  3.000
 8HT  C24  C23  C22  119.57  3.000
 8HT  H2   C22  C21  119.68  3.000
 8HT  H2   C22  C23  120.09  3.000
 8HT  C21  C22  C23  120.22  3.000
 8HT  H3   C24  C25  119.67  3.000
 8HT  H3   C24  C23  120.12  3.000
 8HT  C25  C24  C23  120.21  3.000
 8HT  H4   C30  C29  119.27  3.000
 8HT  H4   C30  C31  119.23  3.000
 8HT  C29  C30  C31  121.50  3.000
 8HT  H5   C31  C32  119.49  3.000
 8HT  H5   C31  C30  119.06  3.000
 8HT  C32  C31  C30  121.44  3.000
 8HT  H6   C21  C20  119.93  3.000
 8HT  H6   C21  C22  119.32  3.000
 8HT  C20  C21  C22  120.74  3.000
 8HT  H7   C25  C20  119.93  3.000
 8HT  H7   C25  C24  119.31  3.000
 8HT  C20  C25  C24  120.75  3.000
 8HT  H8   C16  C17  120.04  3.000
 8HT  H8   C16  C15  118.96  3.000
 8HT  C17  C16  C15  120.98  3.000
 8HT  H9   C18  C17  119.94  3.000
 8HT  H9   C18  C19  119.07  3.000
 8HT  C17  C18  C19  120.98  3.000
 8HT  H10  C15  C14  121.06  3.000
 8HT  H10  C15  C16  118.39  3.000
 8HT  C14  C15  C16  120.50  3.000
 8HT  H11  C19  C14  119.92  3.000
 8HT  H11  C19  C18  119.52  3.000
 8HT  C14  C19  C18  120.55  3.000
 8HT  H12  C29  C28  121.85  3.000
 8HT  H12  C29  C30  121.52  3.000
 8HT  C28  C29  C30  116.63  3.000
 8HT  H13  C32  C33  120.81  3.000
 8HT  H13  C32  C31  121.24  3.000
 8HT  C33  C32  C31  117.95  3.000
 8HT  C17  C20  C25  120.75  3.000
 8HT  C17  C20  C21  120.74  3.000
 8HT  C25  C20  C21  118.51  3.000
 8HT  C20  C17  C18  120.96  3.000
 8HT  C18  C17  C16  118.15  3.000
 8HT  C20  C17  C16  120.89  3.000
 8HT  C12  C14  C19  118.47  3.000
 8HT  C12  C14  C15  122.67  3.000
 8HT  C19  C14  C15  118.83  3.000
 8HT  N27  C28  C33  104.55  3.000
 8HT  C33  C28  C29  122.69  3.000
 8HT  N27  C28  C29  132.76  3.000
 8HT  N34  C33  C28  109.92  3.000
 8HT  N34  C33  C32  130.30  3.000
 8HT  C28  C33  C32  119.78  3.000
 8HT  N34  C26  N27  113.04  3.000
 8HT  N34  C26  C9   124.46  3.000
 8HT  N27  C26  C9   122.44  3.000
 8HT  O13  C12  N11  121.98  3.000
 8HT  O13  C12  C14  121.77  3.000
 8HT  N11  C12  C14  116.26  3.000
 8HT  N5   C3   N4   128.07  3.000
 8HT  N4   C3   C2   119.50  3.000
 8HT  N5   C3   C2   112.40  3.000
 8HT  F1   C2   H15  108.86  3.000
 8HT  F1   C2   H14  108.98  3.000
 8HT  H15  C2   H14  108.15  3.000
 8HT  F1   C2   C3   110.84  3.000
 8HT  H15  C2   C3   110.05  3.000
 8HT  H14  C2   C3   109.90  3.000
 8HT  H20  C8   H19  106.54  3.000
 8HT  H20  C8   C9   109.52  3.000
 8HT  H19  C8   C9   107.48  3.000
 8HT  H20  C8   C7   110.55  3.000
 8HT  H19  C8   C7   109.63  3.000
 8HT  C9   C8   C7   112.88  3.000
 8HT  H22  C6   H21  106.84  3.000
 8HT  H22  C6   N5   109.19  3.000
 8HT  H21  C6   N5   111.19  3.000
 8HT  H22  C6   C7   109.01  3.000
 8HT  H21  C6   C7   109.87  3.000
 8HT  N5   C6   C7   110.64  3.000
 8HT  H23  C9   N11  108.91  3.000
 8HT  H23  C9   C8   108.54  3.000
 8HT  N11  C9   C8   110.24  3.000
 8HT  H23  C9   C26  106.89  3.000
 8HT  C8   C9   C26  110.62  3.000
 8HT  N11  C9   C26  111.53  3.000
 8HT  H24  N27  C26  126.15  3.000
 8HT  H24  N27  C28  126.49  3.000
 8HT  C26  N27  C28  107.35  3.000
 8HT  H25  N4   C3   112.00  3.000
 8HT  C26  N34  C33  105.15  3.000
 8HT  H27  N11  C9   118.17  3.000
 8HT  H27  N11  C12  119.74  3.000
 8HT  C9   N11  C12  121.77  3.000
 8HT  H28  N5   C6   116.60  3.000
 8HT  H28  N5   C3   117.54  3.000
 8HT  C6   N5   C3   122.63  3.000
 8HT  H18  C7   H17  106.92  3.000
 8HT  H18  C7   C6   109.26  3.000
 8HT  H17  C7   C6   109.31  3.000
 8HT  H18  C7   C8   110.37  3.000
 8HT  H17  C7   C8   109.71  3.000
 8HT  C6   C7   C8   111.17  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
 8HT  CONST_01  C20  C25  C24  C23     0.00   0.0  0
 8HT  CONST_02  C20  C21  C22  C23     0.00   0.0  0
 8HT  CONST_03  C25  C24  C23  C22     0.00   0.0  0
 8HT  CONST_04  C25  C20  C21  C22     0.00   0.0  0
 8HT  CONST_05  C17  C20  C21  C22   180.00   0.0  0
 8HT  CONST_06  C21  C22  C23  C24     0.00   0.0  0
 8HT  CONST_07  C21  C20  C25  C24     0.00   0.0  0
 8HT  CONST_08  C17  C20  C25  C24   180.00   0.0  0
 8HT  CONST_09  N27  C28  C29  C30   180.00   0.0  0
 8HT  CONST_10  C33  C28  C29  C30     0.00   0.0  0
 8HT  CONST_11  C33  C32  C31  C30     0.00   0.0  0
 8HT  CONST_12  C28  C29  C30  C31     0.00   0.0  0
 8HT  CONST_13  C28  C33  C32  C31     0.00   0.0  0
 8HT  CONST_14  N34  C33  C32  C31   180.00   0.0  0
 8HT  CONST_19  C19  C18  C17  C16     0.00   0.0  0
 8HT  CONST_20  C19  C14  C15  C16     0.00   0.0  0
 8HT  CONST_21  C15  C16  C17  C18     0.00   0.0  0
 8HT  CONST_22  C15  C14  C19  C18     0.00   0.0  0
 8HT  CONST_23  C20  C17  C16  C15   180.00   0.0  0
 8HT  CONST_24  C20  C17  C18  C19   180.00   0.0  0
 8HT  CONST_25  C26  N27  C28  C29   180.00   0.0  0
 8HT  CONST_26  N34  C33  C28  C29   180.00   0.0  0
 8HT  CONST_27  C32  C33  C28  C29     0.00   0.0  0
 8HT  CONST_28  C32  C31  C30  C29     0.00   0.0  0
 8HT  CONST_29  N27  C28  C33  C32   180.00   0.0  0
 8HT  CONST_30  C26  N34  C33  C32   180.00   0.0  0
 8HT  CONST_31  C14  C19  C18  C17     0.00   0.0  0
 8HT  CONST_32  C14  C15  C16  C17     0.00   0.0  0
 8HT  CONST_33  N34  C26  N27  C28     0.00   0.0  0
 8HT  CONST_34  C26  N34  C33  C28     0.00   0.0  0
 8HT  CONST_35  C26  N27  C28  C33     0.00   0.0  0
 8HT  CONST_36  N27  C26  N34  C33     0.00   0.0  0
 8HT  CONST_37  N34  C33  C28  N27     0.00   0.0  0
 8HT  CONST_38  C12  C14  C15  C16   180.00   0.0  0
 8HT  CONST_39  C12  C14  C19  C18   180.00   0.0  0
 8HT  CONST_40  C9   C26  N27  C28   180.00   0.0  0
 8HT  CONST_41  C9   C26  N34  C33   180.00   0.0  0
 8HT  CONST_42  H7   C25  C24  C23   180.00   0.0  0
 8HT  CONST_43  H6   C21  C22  C23   180.00   0.0  0
 8HT  CONST_44  H3   C24  C23  C22   180.00   0.0  0
 8HT  CONST_45  H2   C22  C23  C24   180.00   0.0  0
 8HT  CONST_46  H13  C32  C31  C30   180.00   0.0  0
 8HT  CONST_47  H12  C29  C30  C31   180.00   0.0  0
 8HT  CONST_48  H1   C23  C22  C21   180.00   0.0  0
 8HT  CONST_49  H9   C18  C17  C16   180.00   0.0  0
 8HT  CONST_50  H8   C16  C17  C18   180.00   0.0  0
 8HT  CONST_51  H11  C19  C14  C15   180.00   0.0  0
 8HT  CONST_52  H10  C15  C14  C19   180.00   0.0  0
 8HT  CONST_53  H24  N27  C28  C29     0.00   0.0  0
 8HT  CONST_54  H5   C31  C30  C29   180.00   0.0  0
 8HT  CONST_55  H4   C30  C31  C32   180.00   0.0  0
 8HT  CONST_56  C9   N11  C12  C14   180.00   0.0  0
 8HT  CONST_57  H27  N11  C12  C14     0.00   0.0  0
 8HT  CONST_58  O13  C12  N11  C9      0.00   0.0  0
 8HT  CONST_59  C6   N5   C3   C2    180.00   0.0  0
 8HT  CONST_60  N4   C3   N5   C6      0.00   0.0  0
 8HT  CONST_61  H28  N5   C3   C2      0.00   0.0  0
 8HT  CONST_62  H25  N4   C3   C2    180.00   0.0  0
 8HT  Var_01    N11  C12  C14  C15    28.34  30.0  2
 8HT  Var_02    C7   C6   N5   C3   -174.37  30.0  1
 8HT  Var_03    N5   C6   C7   C8   -179.32  30.0  1
 8HT  Var_04    C9   C8   C7   C6   -176.05  30.0  1
 8HT  Var_05    F1   C2   C3   N4     -0.99  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
 8HT  chir_01  C9  N11  C8  C26  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
 8HT  plan-1  C23  0.020
 8HT  plan-1  C22  0.020
 8HT  plan-1  C24  0.020
 8HT  plan-1  C21  0.020
 8HT  plan-1  C25  0.020
 8HT  plan-1  C20  0.020
 8HT  plan-1  C17  0.020
 8HT  plan-1  H1   0.020
 8HT  plan-1  H2   0.020
 8HT  plan-1  H3   0.020
 8HT  plan-1  H6   0.020
 8HT  plan-1  H7   0.020
 8HT  plan-2  C16  0.020
 8HT  plan-2  C18  0.020
 8HT  plan-2  C15  0.020
 8HT  plan-2  C19  0.020
 8HT  plan-2  C20  0.020
 8HT  plan-2  C17  0.020
 8HT  plan-2  C14  0.020
 8HT  plan-2  C12  0.020
 8HT  plan-2  H8   0.020
 8HT  plan-2  H9   0.020
 8HT  plan-2  H10  0.020
 8HT  plan-2  H11  0.020
 8HT  plan-3  C30  0.020
 8HT  plan-3  C31  0.020
 8HT  plan-3  C29  0.020
 8HT  plan-3  C32  0.020
 8HT  plan-3  C28  0.020
 8HT  plan-3  C33  0.020
 8HT  plan-3  C26  0.020
 8HT  plan-3  C9   0.020
 8HT  plan-3  N27  0.020
 8HT  plan-3  N34  0.020
 8HT  plan-3  H4   0.020
 8HT  plan-3  H5   0.020
 8HT  plan-3  H12  0.020
 8HT  plan-3  H13  0.020
 8HT  plan-3  H24  0.020
 8HT  plan-4  C14  0.020
 8HT  plan-4  C12  0.020
 8HT  plan-4  C9   0.020
 8HT  plan-4  N11  0.020
 8HT  plan-4  O13  0.020
 8HT  plan-4  H27  0.020
 8HT  plan-5  C3   0.020
 8HT  plan-5  C2   0.020
 8HT  plan-5  C6   0.020
 8HT  plan-5  N4   0.020
 8HT  plan-5  N5   0.020
 8HT  plan-5  H25  0.020
 8HT  plan-5  H28  0.020

