# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 21:05:31 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4)c2cc1F)c5ccc(Cl)cc5
#
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
 9ND  9ND  (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide  ligand  58  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_9ND
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
 9ND  N1    N   NR5   0  -0.550   0.9317   0.3650  -0.1641
 9ND  N3    N   N     0  -0.453   0.6625   2.5505   0.2186
 9ND  C4    C   CR56  0   0.350   1.9610   0.7390   0.6731
 9ND  C5    C   CR56  0   0.137   1.7769   2.1137   0.8828
 9ND  C6    C   C     0   0.591  -0.0701  -1.6305   0.7179
 9ND  C7    C   CH1   0  -0.259   0.5349  -0.9886  -0.5372
 9ND  C8    C   CR16  0  -0.456   3.0090   0.0418   1.2698
 9ND  C13   C   CR6   0   0.387   3.6957   2.1542   2.2553
 9ND  C15   C   CH1   0  -0.262   1.6475  -1.8166  -1.1767
 9ND  C17   C   CR16  0  -0.279  -1.0537   1.1658  -2.5282
 9ND  C20   C   CR6   0   0.381  -2.2898  -1.7949   1.8403
 9ND  C21   C   CR6   0  -0.038  -3.4053   1.5796  -2.6307
 9ND  C22   C   CR16  0  -0.195  -2.2296   1.1983  -3.2597
 9ND  C26   C   CH2   0  -0.426   2.2901  -1.0682  -2.3443
 9ND  C28   C   CR16  0  -0.344  -3.6202  -1.4028   1.6745
 9ND  F19   F   F     0  -0.310   4.5785   2.7874   3.0381
 9ND  C9    C   CR16  0  -0.491   2.6583   2.8425   1.6814
 9ND  C2    C   CR5   0   0.447   0.1865   1.4986  -0.3812
 9ND  C12   C   CR6   0  -0.046  -1.0486   1.5108  -1.1784
 9ND  C16   C   CR16  0  -0.286  -2.2385   1.9030  -0.5697
 9ND  C23   C   CR16  0  -0.195  -3.4218   1.9348  -1.2903
 9ND  C25   C   CH2   0  -0.424   1.0789  -3.1539  -1.6559
 9ND  C29   C   CH2   0  -0.432   2.1489  -4.0034  -2.3362
 9ND  C33   C   CH2   0  -0.432   2.8074  -3.2530  -3.4877
 9ND  C30   C   CH2   0  -0.430   3.3658  -1.9157  -3.0169
 9ND  O14   O   O     0  -0.442   0.6257  -2.1530   1.5654
 9ND  N10   N   NH1   0  -0.745  -1.4126  -1.4806   0.7933
 9ND  C27   C   CR16  0  -0.313  -1.9138  -2.4581   3.0080
 9ND  C31   C   CR16  0  -0.244  -2.8684  -2.7142   3.9844
 9ND  C34   C   CR16  0  -0.269  -4.1895  -2.3257   3.8211
 9ND  C32   C   CR16  0  -0.243  -4.5596  -1.6666   2.6557
 9ND  C11   C   CR6   0   0.404   3.8630   0.7802   2.0530
 9ND  F18   F   F     0  -0.309   4.8936   0.1773   2.6579
 9ND  H1    H   HCH1  0   0.295  -0.2434  -0.8792  -1.2944
 9ND  H2    H   HCR6  0   0.301   3.1680  -1.0201   1.1627
 9ND  H3    H   HCH1  0   0.247   2.4209  -2.0300  -0.4345
 9ND  H4    H   HCR6  0   0.286  -0.1336   0.8836  -3.0245
 9ND  H5    H   HCR6  0   0.291  -2.2242   0.9353  -4.3083
 9ND  H6    H   HCH2  0   0.215   1.5167  -0.8231  -3.0822
 9ND  H7    H   HCH2  0   0.244   2.7221  -0.1211  -2.0129
 9ND  H8    H   HCR6  0   0.263  -3.9242  -0.8872   0.7702
 9ND  H9    H   HCR6  0   0.293   2.5280   3.9033   1.8494
 9ND  H10   H   HCR6  0   0.280  -2.2457   2.1776   0.4769
 9ND  H11   H   HCR6  0   0.292  -4.3435   2.2339  -0.8108
 9ND  H12   H   HCH2  0   0.245   0.6440  -3.7121  -0.8233
 9ND  H13   H   HCH2  0   0.220   0.2663  -2.9612  -2.3663
 9ND  H14   H   HCH2  0   0.215   2.9106  -4.2839  -1.6011
 9ND  H15   H   HCH2  0   0.234   1.7036  -4.9352  -2.6921
 9ND  H16   H   HCH2  0   0.231   3.5989  -3.8601  -3.9331
 9ND  H17   H   HCH2  0   0.212   2.0663  -3.0783  -4.2751
 9ND  H18   H   HCH2  0   0.234   3.7965  -1.3641  -3.8552
 9ND  H19   H   HCH2  0   0.215   4.1801  -2.0900  -2.3057
 9ND  H20   H   HNH1  0   0.412  -1.8580  -1.0530  -0.0051
 9ND  H21   H   HCR6  0   0.282  -0.8967  -2.7767   3.1649
 9ND  H22   H   HCR6  0   0.261  -2.5640  -3.2300   4.8859
 9ND  H23   H   HCR6  0   0.258  -4.9222  -2.5337   4.5892
 9ND  H24   H   HCR6  0   0.263  -5.5843  -1.3531   2.5058
 9ND  CL24  CL  CL    0  -0.112  -4.8779   1.6154  -3.5353

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
 9ND  C34   C32  aromatic  1.389  0.020  1.389
 9ND  C34   C31  aromatic  1.387  0.020  1.387
 9ND  C32   C28  aromatic  1.384  0.020  1.384
 9ND  C31   C27  aromatic  1.389  0.020  1.389
 9ND  C23   C16  aromatic  1.386  0.020  1.386
 9ND  C23   C21  aromatic  1.387  0.020  1.387
 9ND  C28   C20  aromatic  1.397  0.020  1.397
 9ND  C16   C12  aromatic  1.393  0.020  1.393
 9ND  C27   C20  aromatic  1.395  0.020  1.395
 9ND  CL24  C21  single    1.729  0.020  1.729
 9ND  C20   N10  single    1.402  0.020  1.402
 9ND  N3    C5   aromatic  1.369  0.020  1.369
 9ND  N3    C2   aromatic  1.301  0.020  1.301
 9ND  C21   C22  aromatic  1.387  0.020  1.387
 9ND  C9    C5   aromatic  1.395  0.020  1.395
 9ND  C9    C13  aromatic  1.371  0.020  1.371
 9ND  C12   C2   single    1.470  0.020  1.470
 9ND  C12   C17  aromatic  1.393  0.020  1.393
 9ND  C5    C4   aromatic  1.403  0.020  1.403
 9ND  F19   C13  single    1.339  0.020  1.339
 9ND  C2    N1   aromatic  1.374  0.020  1.374
 9ND  N10   C6   single    1.353  0.020  1.353
 9ND  C13   C11  aromatic  1.399  0.020  1.399
 9ND  C22   C17  aromatic  1.385  0.020  1.385
 9ND  C4    N1   aromatic  1.379  0.020  1.379
 9ND  C4    C8   aromatic  1.393  0.020  1.393
 9ND  N1    C7   single    1.459  0.020  1.459
 9ND  C11   C8   aromatic  1.374  0.020  1.374
 9ND  C11   F18  single    1.338  0.020  1.338
 9ND  C6    C7   single    1.534  0.020  1.534
 9ND  C6    O14  double    1.215  0.020  1.215
 9ND  C7    C15  single    1.527  0.020  1.527
 9ND  C15   C26  single    1.529  0.020  1.529
 9ND  C15   C25  single    1.530  0.020  1.530
 9ND  C26   C30  single    1.526  0.020  1.526
 9ND  C25   C29  single    1.526  0.020  1.526
 9ND  C30   C33  single    1.524  0.020  1.524
 9ND  C29   C33  single    1.524  0.020  1.524
 9ND  C7    H1   single    0.970  0.020  1.090
 9ND  C8    H2   single    0.930  0.020  1.080
 9ND  C15   H3   single    0.970  0.020  1.090
 9ND  C17   H4   single    0.930  0.020  1.080
 9ND  C22   H5   single    0.930  0.020  1.080
 9ND  C26   H6   single    0.970  0.020  1.090
 9ND  C26   H7   single    0.970  0.020  1.090
 9ND  C28   H8   single    0.930  0.020  1.080
 9ND  C9    H9   single    0.930  0.020  1.080
 9ND  C16   H10  single    0.930  0.020  1.080
 9ND  C23   H11  single    0.930  0.020  1.080
 9ND  C25   H12  single    0.970  0.020  1.090
 9ND  C25   H13  single    0.970  0.020  1.090
 9ND  C29   H14  single    0.970  0.020  1.090
 9ND  C29   H15  single    0.970  0.020  1.090
 9ND  C33   H16  single    0.970  0.020  1.090
 9ND  C33   H17  single    0.970  0.020  1.090
 9ND  C30   H18  single    0.970  0.020  1.090
 9ND  C30   H19  single    0.970  0.020  1.090
 9ND  N10   H20  single    0.860  0.020  1.020
 9ND  C27   H21  single    0.930  0.020  1.080
 9ND  C31   H22  single    0.930  0.020  1.080
 9ND  C34   H23  single    0.930  0.020  1.080
 9ND  C32   H24  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
 9ND  C2    N1   C7   125.28  3.000
 9ND  C7    N1   C4   127.59  3.000
 9ND  C2    N1   C4   106.09  3.000
 9ND  C2    N3   C5   105.28  3.000
 9ND  C8    C4   C5   121.69  3.000
 9ND  C8    C4   N1   133.32  3.000
 9ND  C5    C4   N1   104.99  3.000
 9ND  C9    C5   C4   120.97  3.000
 9ND  C4    C5   N3   110.31  3.000
 9ND  C9    C5   N3   128.72  3.000
 9ND  N10   C6   O14  125.25  3.000
 9ND  O14   C6   C7   121.67  3.000
 9ND  N10   C6   C7   112.99  3.000
 9ND  H1    C7   C15  106.46  3.000
 9ND  H1    C7   C6   109.17  3.000
 9ND  C15   C7   C6   113.77  3.000
 9ND  H1    C7   N1   106.16  3.000
 9ND  C15   C7   N1   114.33  3.000
 9ND  C6    C7   N1   106.63  3.000
 9ND  H2    C8   C11  119.60  3.000
 9ND  H2    C8   C4   124.11  3.000
 9ND  C11   C8   C4   116.28  3.000
 9ND  C11   C13  C9   121.54  3.000
 9ND  C11   C13  F19  118.05  3.000
 9ND  C9    C13  F19  120.41  3.000
 9ND  H3    C15  C25  107.76  3.000
 9ND  H3    C15  C26  108.47  3.000
 9ND  C25   C15  C26  110.17  3.000
 9ND  H3    C15  C7   109.70  3.000
 9ND  C25   C15  C7   109.53  3.000
 9ND  C26   C15  C7   111.14  3.000
 9ND  H4    C17  C12  120.36  3.000
 9ND  H4    C17  C22  119.03  3.000
 9ND  C12   C17  C22  120.59  3.000
 9ND  C27   C20  N10  124.29  3.000
 9ND  N10   C20  C28  116.39  3.000
 9ND  C27   C20  C28  119.32  3.000
 9ND  CL24  C21  C23  119.36  3.000
 9ND  CL24  C21  C22  119.38  3.000
 9ND  C23   C21  C22  121.26  3.000
 9ND  H5    C22  C21  120.73  3.000
 9ND  H5    C22  C17  120.15  3.000
 9ND  C21   C22  C17  119.11  3.000
 9ND  H7    C26  H6   106.81  3.000
 9ND  H7    C26  C30  109.66  3.000
 9ND  H6    C26  C30  108.95  3.000
 9ND  H7    C26  C15  111.03  3.000
 9ND  H6    C26  C15  109.09  3.000
 9ND  C30   C26  C15  111.17  3.000
 9ND  H8    C28  C32  119.45  3.000
 9ND  H8    C28  C20  119.96  3.000
 9ND  C32   C28  C20  120.59  3.000
 9ND  H9    C9   C13  121.23  3.000
 9ND  H9    C9   C5   121.67  3.000
 9ND  C13   C9   C5   117.10  3.000
 9ND  C12   C2   N3   123.41  3.000
 9ND  C12   C2   N1   123.25  3.000
 9ND  N3    C2   N1   113.32  3.000
 9ND  C16   C12  C2   118.88  3.000
 9ND  C2    C12  C17  121.76  3.000
 9ND  C16   C12  C17  119.34  3.000
 9ND  H10   C16  C23  119.44  3.000
 9ND  H10   C16  C12  119.99  3.000
 9ND  C23   C16  C12  120.57  3.000
 9ND  H11   C23  C16  120.24  3.000
 9ND  H11   C23  C21  120.64  3.000
 9ND  C16   C23  C21  119.12  3.000
 9ND  H13   C25  H12  106.76  3.000
 9ND  H13   C25  C29  109.19  3.000
 9ND  H12   C25  C29  109.54  3.000
 9ND  H13   C25  C15  108.95  3.000
 9ND  H12   C25  C15  110.83  3.000
 9ND  C29   C25  C15  111.44  3.000
 9ND  H15   C29  H14  106.49  3.000
 9ND  H15   C29  C33  110.48  3.000
 9ND  H14   C29  C33  109.44  3.000
 9ND  H15   C29  C25  109.53  3.000
 9ND  H14   C29  C25  109.33  3.000
 9ND  C33   C29  C25  111.45  3.000
 9ND  H17   C33  H16  106.61  3.000
 9ND  H17   C33  C30  109.27  3.000
 9ND  H16   C33  C30  110.38  3.000
 9ND  H17   C33  C29  109.23  3.000
 9ND  H16   C33  C29  110.33  3.000
 9ND  C30   C33  C29  110.91  3.000
 9ND  H19   C30  H18  106.60  3.000
 9ND  H19   C30  C33  109.48  3.000
 9ND  H18   C30  C33  110.52  3.000
 9ND  H19   C30  C26  109.05  3.000
 9ND  H18   C30  C26  109.63  3.000
 9ND  C33   C30  C26  111.43  3.000
 9ND  H20   N10  C20  114.19  3.000
 9ND  H20   N10  C6   116.15  3.000
 9ND  C20   N10  C6   129.63  3.000
 9ND  H21   C27  C31  119.47  3.000
 9ND  H21   C27  C20  121.14  3.000
 9ND  C31   C27  C20  119.40  3.000
 9ND  H22   C31  C34  119.97  3.000
 9ND  H22   C31  C27  118.68  3.000
 9ND  C34   C31  C27  121.35  3.000
 9ND  H23   C34  C32  120.43  3.000
 9ND  H23   C34  C31  120.52  3.000
 9ND  C32   C34  C31  119.05  3.000
 9ND  H24   C32  C34  120.40  3.000
 9ND  H24   C32  C28  119.30  3.000
 9ND  C34   C32  C28  120.30  3.000
 9ND  F18   C11  C13  117.98  3.000
 9ND  F18   C11  C8   119.61  3.000
 9ND  C13   C11  C8   122.41  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
 9ND  CONST_01  C5    N3   C2   N1     0.00   0.0  0
 9ND  CONST_04  N3    C5   C4   N1     0.00   0.0  0
 9ND  CONST_05  C9    C5   C4   N1   180.00   0.0  0
 9ND  CONST_06  C11   C8   C4   N1   180.00   0.0  0
 9ND  CONST_07  C13   C9   C5   N3   180.00   0.0  0
 9ND  CONST_08  C8    C4   C5   N3   180.00   0.0  0
 9ND  CONST_11  C4    N1   C2   N3     0.00   0.0  0
 9ND  CONST_12  C2    N3   C5   C4     0.00   0.0  0
 9ND  CONST_13  C13   C9   C5   C4     0.00   0.0  0
 9ND  CONST_14  C12   C2   N1   C4   180.00   0.0  0
 9ND  CONST_15  C13   C11  C8   C4     0.00   0.0  0
 9ND  CONST_16  C12   C2   N3   C5   180.00   0.0  0
 9ND  CONST_17  C11   C13  C9   C5     0.00   0.0  0
 9ND  CONST_18  C2    N1   C4   C5     0.00   0.0  0
 9ND  CONST_19  C11   C8   C4   C5     0.00   0.0  0
 9ND  CONST_20  C9    C5   C4   C8     0.00   0.0  0
 9ND  CONST_21  C2    N1   C4   C8   180.00   0.0  0
 9ND  CONST_22  C9    C13  C11  C8     0.00   0.0  0
 9ND  CONST_23  C23   C16  C12  C17    0.00   0.0  0
 9ND  CONST_24  C23   C21  C22  C17    0.00   0.0  0
 9ND  CONST_25  C34   C32  C28  C20    0.00   0.0  0
 9ND  CONST_26  C34   C31  C27  C20    0.00   0.0  0
 9ND  CONST_27  C12   C16  C23  C21    0.00   0.0  0
 9ND  CONST_28  C12   C17  C22  C21    0.00   0.0  0
 9ND  CONST_29  C16   C23  C21  C22    0.00   0.0  0
 9ND  CONST_30  C16   C12  C17  C22    0.00   0.0  0
 9ND  CONST_31  C2    C12  C17  C22  180.00   0.0  0
 9ND  CONST_32  C31   C34  C32  C28    0.00   0.0  0
 9ND  CONST_33  C31   C27  C20  C28    0.00   0.0  0
 9ND  CONST_34  C2    N3   C5   C9   180.00   0.0  0
 9ND  CONST_35  C23   C16  C12  C2   180.00   0.0  0
 9ND  CONST_36  C32   C34  C31  C27    0.00   0.0  0
 9ND  CONST_37  C32   C28  C20  C27    0.00   0.0  0
 9ND  CONST_38  C7    N1   C2   N3   180.00   0.0  0
 9ND  CONST_39  F18   C11  C8   C4   180.00   0.0  0
 9ND  CONST_40  F19   C13  C9   C5   180.00   0.0  0
 9ND  CONST_41  C7    N1   C4   C5   180.00   0.0  0
 9ND  CONST_42  C12   C2   N1   C7     0.00   0.0  0
 9ND  CONST_43  C8    C4   N1   C7     0.00   0.0  0
 9ND  CONST_44  F19   C13  C11  C8   180.00   0.0  0
 9ND  CONST_45  CL24  C21  C22  C17  180.00   0.0  0
 9ND  CONST_46  F18   C11  C13  C9   180.00   0.0  0
 9ND  CONST_47  CL24  C21  C23  C16  180.00   0.0  0
 9ND  CONST_48  C32   C28  C20  N10  180.00   0.0  0
 9ND  CONST_49  C31   C27  C20  N10  180.00   0.0  0
 9ND  CONST_50  H2    C8   C4   N1     0.00   0.0  0
 9ND  CONST_51  H9    C9   C5   N3     0.00   0.0  0
 9ND  CONST_52  H10   C16  C12  C17  180.00   0.0  0
 9ND  CONST_53  H24   C32  C28  C20  180.00   0.0  0
 9ND  CONST_54  H22   C31  C27  C20  180.00   0.0  0
 9ND  CONST_55  H4    C17  C22  C21  180.00   0.0  0
 9ND  CONST_56  H11   C23  C21  C22  180.00   0.0  0
 9ND  CONST_57  H23   C34  C32  C28  180.00   0.0  0
 9ND  CONST_58  H21   C27  C20  C28  180.00   0.0  0
 9ND  CONST_59  H5    C22  C17  C12  180.00   0.0  0
 9ND  CONST_60  H8    C28  C20  C27  180.00   0.0  0
 9ND  CONST_61  C28   C20  N10  C6   180.00   0.0  0
 9ND  CONST_62  C27   C20  N10  C6     0.00   0.0  0
 9ND  CONST_63  H20   N10  C20  C28    0.00   0.0  0
 9ND  CONST_64  C20   N10  C6   C7   180.00   0.0  0
 9ND  CONST_65  O14   C6   N10  C20    0.00   0.0  0
 9ND  Var_01    C33   C30  C26  C15   56.46  30.0  1
 9ND  Var_02    C33   C29  C25  C15  -55.73  30.0  1
 9ND  Var_03    C29   C33  C30  C26  -55.33  30.0  1
 9ND  Var_04    C30   C33  C29  C25   54.91  30.0  1

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
 9ND  chir_01  C7   N1   C6   C15  positiv
 9ND  chir_02  C15  C25  C26  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
 9ND  plan-1  C17   0.020
 9ND  plan-1  C21   0.020
 9ND  plan-1  C22   0.020
 9ND  plan-1  C2    0.020
 9ND  plan-1  C12   0.020
 9ND  plan-1  C16   0.020
 9ND  plan-1  C23   0.020
 9ND  plan-1  H4    0.020
 9ND  plan-1  H5    0.020
 9ND  plan-1  H10   0.020
 9ND  plan-1  H11   0.020
 9ND  plan-1  CL24  0.020
 9ND  plan-2  C20   0.020
 9ND  plan-2  C28   0.020
 9ND  plan-2  N10   0.020
 9ND  plan-2  C27   0.020
 9ND  plan-2  C31   0.020
 9ND  plan-2  C34   0.020
 9ND  plan-2  C32   0.020
 9ND  plan-2  H8    0.020
 9ND  plan-2  H21   0.020
 9ND  plan-2  H22   0.020
 9ND  plan-2  H23   0.020
 9ND  plan-2  H24   0.020
 9ND  plan-3  N1    0.020
 9ND  plan-3  N3    0.020
 9ND  plan-3  C4    0.020
 9ND  plan-3  C5    0.020
 9ND  plan-3  C7    0.020
 9ND  plan-3  C8    0.020
 9ND  plan-3  C13   0.020
 9ND  plan-3  F19   0.020
 9ND  plan-3  C9    0.020
 9ND  plan-3  C2    0.020
 9ND  plan-3  C12   0.020
 9ND  plan-3  C11   0.020
 9ND  plan-3  F18   0.020
 9ND  plan-3  H2    0.020
 9ND  plan-3  H9    0.020
 9ND  plan-4  C6    0.020
 9ND  plan-4  C7    0.020
 9ND  plan-4  C20   0.020
 9ND  plan-4  O14   0.020
 9ND  plan-4  N10   0.020
 9ND  plan-4  H20   0.020

