# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 16:08:07 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: (4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-{[1-(4-iodophenyl)cyclopropyl]carbonyl}-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N
#
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
 YJ8  YJ8  (4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-{[1-(4-iodophenyl)cyclopropyl]carbonyl}-L-prolinamide  ligand  60  35  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YJ8
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
 YJ8  C1    C   CR15  0  -0.238   1.7357  -1.3964  -1.0417
 YJ8  N2    N   NR5   0  -0.464   0.5826  -1.3123  -0.1717
 YJ8  C3    C   CH2   0  -0.221   0.4307  -0.0132   0.4658
 YJ8  C4    C   CR15  0  -0.493   1.7258   0.7001   0.0736
 YJ8  C5    C   CH2   0  -0.463   2.1183   0.0721  -1.2557
 YJ8  C6    C   C     0   0.598   2.8785  -2.1333  -0.3420
 YJ8  O7    O   O     0  -0.468   3.0417  -2.0463   0.8608
 YJ8  S8    S   S     0   1.234   1.4598   2.4710  -0.0184
 YJ8  C9    C   CR6   0  -0.109   3.0749   3.1207  -0.4026
 YJ8  C10   C   CR6   0  -0.025   4.1228   3.1348   0.5174
 YJ8  C11   C   CR16  0  -0.193   5.3501   3.6699   0.1615
 YJ8  C12   C   CR16  0  -0.243   5.5315   4.1947  -1.1093
 YJ8  C13   C   CR16  0  -0.230   4.4946   4.1815  -2.0294
 YJ8  C14   C   CR16  0  -0.249   3.2681   3.6432  -1.6765
 YJ8  CL    CL  CL    0  -0.086   3.9596   2.4775   2.1050
 YJ8  N16   N   NH1   0  -0.672   3.7248  -2.7634  -1.1741
 YJ8  C17   C   CT    0   0.122   4.8853  -3.4347  -0.7067
 YJ8  C18   C   C1    0  -0.034   4.6894  -4.7779  -0.1205
 YJ8  C19   C   CH2   0  -0.487   6.1612  -3.2181  -1.4850
 YJ8  C20   C   CH2   0  -0.462   6.0046  -2.5982  -0.1445
 YJ8  C21   C   C     0   0.567  -0.0422  -2.4509   0.1983
 YJ8  O22   O   O     0  -0.464   0.2897  -3.5261  -0.2731
 YJ8  C23   C   CT    0  -0.216  -1.1363  -2.3076   1.2246
 YJ8  C24   C   CR6   0   0.127  -2.2396  -1.3648   0.8693
 YJ8  C25   C   CR16  0  -0.301  -2.7145  -0.3940   1.7435
 YJ8  C26   C   CR16  0  -0.204  -3.7524   0.4547   1.3807
 YJ8  C27   C   CR6   0  -0.237  -4.3165   0.3361   0.1207
 YJ8  C28   C   CR16  0  -0.209  -3.8591  -0.6212  -0.7741
 YJ8  C29   C   CR16  0  -0.286  -2.8285  -1.4651  -0.3905
 YJ8  I30   I   I     0   0.052  -5.8810   1.6235  -0.4442
 YJ8  C31   C   CH2   0  -0.454  -1.4809  -3.5514   1.9936
 YJ8  C32   C   CH2   0  -0.481  -0.6756  -2.4832   2.6501
 YJ8  O33   O   OS    0  -0.648   0.5979   2.7468  -1.1648
 YJ8  O34   O   OS    0  -0.646   1.0346   2.9419   1.2933
 YJ8  N35   N   N     0  -0.534   3.5604  -5.3410  -0.0848
 YJ8  H1    H   HCR5  0   0.300   1.4843  -1.8741  -1.9910
 YJ8  H3    H   HCH2  0   0.259  -0.4529   0.5042   0.0825
 YJ8  H3A   H   HCH2  0   0.288   0.3362  -0.0996   1.5466
 YJ8  H4    H   HCR5  0   0.325   2.4909   0.5361   0.8331
 YJ8  H5    H   HCH2  0   0.290   3.1706   0.2051  -1.5026
 YJ8  H5A   H   HCH2  0   0.293   1.5239   0.4822  -2.0731
 YJ8  H11   H   HCR6  0   0.298   6.1610   3.6756   0.8765
 YJ8  H12   H   HCR6  0   0.287   6.4925   4.6123  -1.3769
 YJ8  H13   H   HCR6  0   0.282   4.6362   4.5879  -3.0211
 YJ8  H14   H   HCR6  0   0.297   2.4604   3.6291  -2.3941
 YJ8  HN16  H   HNH1  0   0.403   3.4448  -2.9110  -2.1312
 YJ8  H19   H   HCH2  0   0.269   6.8277  -4.0636  -1.5983
 YJ8  H19A  H   HCH2  0   0.277   6.0920  -2.5801  -2.3567
 YJ8  H20   H   HCH2  0   0.269   5.8328  -1.5318  -0.0902
 YJ8  H20A  H   HCH2  0   0.267   6.5643  -3.0043   0.6886
 YJ8  H25   H   HCR6  0   0.263  -2.2715  -0.2704   2.7229
 YJ8  H26   H   HCR6  0   0.280  -4.0990   1.2003   2.0832
 YJ8  H28   H   HCR6  0   0.281  -4.2922  -0.7225  -1.7597
 YJ8  H29   H   HCR6  0   0.261  -2.4860  -2.2161  -1.0926
 YJ8  H31   H   HCH2  0   0.267  -2.5143  -3.6633   2.2943
 YJ8  H31A  H   HCH2  0   0.265  -0.9923  -4.4731   1.7073
 YJ8  H32   H   HCH2  0   0.271   0.3821  -2.6609   2.8033
 YJ8  H32A  H   HCH2  0   0.271  -1.1359  -1.8810   3.4223
 YJ8  H35   H   H     0   0.341   3.6422  -6.2545   0.3524
 YJ8  H18   H   H     0   0.215   5.6071  -5.2318   0.2663

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
 YJ8  C1   N2    single    1.447  0.020  1.447
 YJ8  C1   C5    single    1.533  0.020  1.533
 YJ8  C1   C6    single    1.529  0.020  1.529
 YJ8  C1   H1    single    0.970  0.020  1.090
 YJ8  N2   C3    single    1.455  0.020  1.455
 YJ8  N2   C21   single    1.350  0.020  1.350
 YJ8  C3   C4    single    1.530  0.020  1.530
 YJ8  C3   H3    single    0.970  0.020  1.090
 YJ8  C3   H3A   single    0.970  0.020  1.090
 YJ8  C4   C5    single    1.522  0.020  1.522
 YJ8  C4   S8    single    1.793  0.020  1.793
 YJ8  C4   H4    single    0.970  0.020  1.090
 YJ8  C5   H5    single    0.970  0.020  1.090
 YJ8  C5   H5A   single    0.970  0.020  1.090
 YJ8  C6   O7    double    1.217  0.020  1.217
 YJ8  C6   N16   single    1.344  0.020  1.344
 YJ8  S8   C9    single    1.783  0.020  1.783
 YJ8  S8   O33   double    1.461  0.020  1.461
 YJ8  S8   O34   double    1.457  0.020  1.457
 YJ8  C9   C10   aromatic  1.394  0.020  1.394
 YJ8  C9   C14   aromatic  1.390  0.020  1.390
 YJ8  C10  C11   aromatic  1.385  0.020  1.385
 YJ8  C10  CL    single    1.726  0.020  1.726
 YJ8  C11  C12   aromatic  1.387  0.020  1.387
 YJ8  C11  H11   single    0.930  0.020  1.080
 YJ8  C12  C13   aromatic  1.386  0.020  1.386
 YJ8  C12  H12   single    0.930  0.020  1.080
 YJ8  C13  C14   aromatic  1.385  0.020  1.385
 YJ8  C13  H13   single    0.930  0.020  1.080
 YJ8  C14  H14   single    0.930  0.020  1.080
 YJ8  N16  C17   single    1.420  0.020  1.420
 YJ8  N16  HN16  single    0.860  0.020  1.020
 YJ8  C17  C18   single    1.479  0.020  1.479
 YJ8  C17  C19   single    1.510  0.020  1.510
 YJ8  C17  C20   single    1.506  0.020  1.506
 YJ8  C18  N35   double    1.262  0.020  1.262
 YJ8  C19  C20   single    1.485  0.020  1.485
 YJ8  C19  H19   single    0.970  0.020  1.090
 YJ8  C19  H19A  single    0.970  0.020  1.090
 YJ8  C20  H20   single    0.970  0.020  1.090
 YJ8  C20  H20A  single    0.970  0.020  1.090
 YJ8  C21  O22   double    1.220  0.020  1.220
 YJ8  C21  C23   single    1.507  0.020  1.507
 YJ8  C23  C24   single    1.494  0.020  1.494
 YJ8  C23  C31   single    1.502  0.020  1.502
 YJ8  C23  C32   single    1.508  0.020  1.508
 YJ8  C24  C25   aromatic  1.390  0.020  1.390
 YJ8  C24  C29   aromatic  1.394  0.020  1.394
 YJ8  C25  C26   aromatic  1.389  0.020  1.389
 YJ8  C25  H25   single    0.930  0.020  1.080
 YJ8  C26  C27   aromatic  1.386  0.020  1.386
 YJ8  C26  H26   single    0.930  0.020  1.080
 YJ8  C27  C28   aromatic  1.388  0.020  1.388
 YJ8  C27  I30   single    2.103  0.020  2.103
 YJ8  C28  C29   aromatic  1.386  0.020  1.386
 YJ8  C28  H28   single    0.930  0.020  1.080
 YJ8  C29  H29   single    0.930  0.020  1.080
 YJ8  C31  C32   single    1.490  0.020  1.490
 YJ8  C31  H31   single    0.970  0.020  1.090
 YJ8  C31  H31A  single    0.970  0.020  1.090
 YJ8  C32  H32   single    0.970  0.020  1.090
 YJ8  C32  H32A  single    0.970  0.020  1.090
 YJ8  C18  H18   single    0.930  0.020  1.080
 YJ8  N35  H35   single    0.890  0.020  1.040

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
 YJ8  H1    C1   C6   111.04  3.000
 YJ8  H1    C1   C5   110.81  3.000
 YJ8  C6    C1   C5   109.82  3.000
 YJ8  H1    C1   N2   111.38  3.000
 YJ8  C6    C1   N2   110.39  3.000
 YJ8  C5    C1   N2   103.13  3.000
 YJ8  C21   N2   C3   125.77  3.000
 YJ8  C21   N2   C1   118.97  3.000
 YJ8  C3    N2   C1   113.48  3.000
 YJ8  H3A   C3   H3   108.40  3.000
 YJ8  H3A   C3   C4   111.42  3.000
 YJ8  H3    C3   C4   111.94  3.000
 YJ8  H3A   C3   N2   111.91  3.000
 YJ8  H3    C3   N2   110.69  3.000
 YJ8  C4    C3   N2   102.45  3.000
 YJ8  H4    C4   S8   106.76  3.000
 YJ8  H4    C4   C5   111.43  3.000
 YJ8  S8    C4   C5   113.64  3.000
 YJ8  H4    C4   C3   110.20  3.000
 YJ8  S8    C4   C3   110.37  3.000
 YJ8  C5    C4   C3   104.47  3.000
 YJ8  H5A   C5   H5   108.10  3.000
 YJ8  H5A   C5   C4   111.04  3.000
 YJ8  H5    C5   C4   113.38  3.000
 YJ8  H5A   C5   C1   109.20  3.000
 YJ8  H5    C5   C1   112.95  3.000
 YJ8  C4    C5   C1   102.07  3.000
 YJ8  N16   C6   O7   124.13  3.000
 YJ8  N16   C6   C1   114.41  3.000
 YJ8  O7    C6   C1   121.20  3.000
 YJ8  O34   S8   O33  118.25  3.000
 YJ8  O34   S8   C9   109.92  3.000
 YJ8  O33   S8   C9   107.26  3.000
 YJ8  O34   S8   C4   108.44  3.000
 YJ8  O33   S8   C4   108.31  3.000
 YJ8  C9    S8   C4   103.68  3.000
 YJ8  C14   C9   C10  119.75  3.000
 YJ8  C14   C9   S8   117.41  3.000
 YJ8  C10   C9   S8   122.84  3.000
 YJ8  CL    C10  C11  117.85  3.000
 YJ8  CL    C10  C9   122.14  3.000
 YJ8  C11   C10  C9   120.01  3.000
 YJ8  H11   C11  C12  120.40  3.000
 YJ8  H11   C11  C10  119.77  3.000
 YJ8  C12   C11  C10  119.83  3.000
 YJ8  H12   C12  C13  120.27  3.000
 YJ8  H12   C12  C11  119.28  3.000
 YJ8  C13   C12  C11  120.45  3.000
 YJ8  H13   C13  C14  119.73  3.000
 YJ8  H13   C13  C12  120.48  3.000
 YJ8  C14   C13  C12  119.79  3.000
 YJ8  H14   C14  C13  119.85  3.000
 YJ8  H14   C14  C9   119.98  3.000
 YJ8  C13   C14  C9   120.17  3.000
 YJ8  HN16  N16  C17  118.05  3.000
 YJ8  HN16  N16  C6   118.79  3.000
 YJ8  C17   N16  C6   122.19  3.000
 YJ8  C20   C17  C19   58.99  3.000
 YJ8  C20   C17  C18  117.06  3.000
 YJ8  C19   C17  C18  116.52  3.000
 YJ8  C20   C17  N16  117.89  3.000
 YJ8  C19   C17  N16  116.95  3.000
 YJ8  C18   C17  N16  116.85  3.000
 YJ8  H18   C18  N35  123.71  3.000
 YJ8  H18   C18  C17  113.94  3.000
 YJ8  N35   C18  C17  122.35  3.000
 YJ8  H19A  C19  H19  114.54  3.000
 YJ8  H19A  C19  C20  118.30  3.000
 YJ8  H19   C19  C20  119.04  3.000
 YJ8  H19A  C19  C17  116.45  3.000
 YJ8  H19   C19  C17  117.52  3.000
 YJ8  C20   C19  C17   60.37  3.000
 YJ8  H20A  C20  H20  114.41  3.000
 YJ8  H20A  C20  C19  118.91  3.000
 YJ8  H20   C20  C19  118.27  3.000
 YJ8  H20A  C20  C17  117.59  3.000
 YJ8  H20   C20  C17  116.63  3.000
 YJ8  C19   C20  C17   60.64  3.000
 YJ8  C23   C21  O22  122.99  3.000
 YJ8  C23   C21  N2   116.25  3.000
 YJ8  O22   C21  N2   120.76  3.000
 YJ8  C32   C23  C31   59.33  3.000
 YJ8  C32   C23  C24  121.58  3.000
 YJ8  C31   C23  C24  118.35  3.000
 YJ8  C32   C23  C21  114.26  3.000
 YJ8  C31   C23  C21  115.87  3.000
 YJ8  C24   C23  C21  115.73  3.000
 YJ8  C29   C24  C25  118.31  3.000
 YJ8  C29   C24  C23  118.77  3.000
 YJ8  C25   C24  C23  122.92  3.000
 YJ8  H25   C25  C26  118.20  3.000
 YJ8  H25   C25  C24  120.61  3.000
 YJ8  C26   C25  C24  121.18  3.000
 YJ8  H26   C26  C27  121.28  3.000
 YJ8  H26   C26  C25  119.41  3.000
 YJ8  C27   C26  C25  119.30  3.000
 YJ8  I30   C27  C28  119.61  3.000
 YJ8  I30   C27  C26  119.64  3.000
 YJ8  C28   C27  C26  120.74  3.000
 YJ8  H28   C28  C29  119.53  3.000
 YJ8  H28   C28  C27  121.35  3.000
 YJ8  C29   C28  C27  119.12  3.000
 YJ8  H29   C29  C28  118.53  3.000
 YJ8  H29   C29  C24  120.12  3.000
 YJ8  C28   C29  C24  121.35  3.000
 YJ8  H31A  C31  H31  114.64  3.000
 YJ8  H31A  C31  C32  118.90  3.000
 YJ8  H31   C31  C32  117.89  3.000
 YJ8  H31A  C31  C23  117.80  3.000
 YJ8  H31   C31  C23  116.54  3.000
 YJ8  C32   C31  C23   60.53  3.000
 YJ8  H32A  C32  H32  113.93  3.000
 YJ8  H32A  C32  C31  118.92  3.000
 YJ8  H32   C32  C31  118.18  3.000
 YJ8  H32A  C32  C23  118.67  3.000
 YJ8  H32   C32  C23  116.80  3.000
 YJ8  C31   C32  C23   60.14  3.000
 YJ8  H35   N35  C18  109.95  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
 YJ8  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 YJ8  CONST_02  C12  C13  C14  C9      0.00   0.0  0
 YJ8  CONST_03  C13  C14  C9   C10     0.00   0.0  0
 YJ8  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 YJ8  CONST_05  C14  C9   C10  C11     0.00   0.0  0
 YJ8  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 YJ8  CONST_07  C27  C26  C25  C24     0.00   0.0  0
 YJ8  CONST_08  C27  C28  C29  C24     0.00   0.0  0
 YJ8  CONST_09  C28  C29  C24  C25     0.00   0.0  0
 YJ8  CONST_10  C28  C27  C26  C25     0.00   0.0  0
 YJ8  CONST_11  C29  C24  C25  C26     0.00   0.0  0
 YJ8  CONST_12  C29  C28  C27  C26     0.00   0.0  0
 YJ8  CONST_13  C26  C25  C24  C23   180.00   0.0  0
 YJ8  CONST_14  C28  C29  C24  C23   180.00   0.0  0
 YJ8  CONST_15  C11  C10  C9   S8    180.00   0.0  0
 YJ8  CONST_16  C13  C14  C9   S8    180.00   0.0  0
 YJ8  CONST_17  CL   C10  C11  C12   180.00   0.0  0
 YJ8  CONST_18  CL   C10  C9   C14   180.00   0.0  0
 YJ8  CONST_19  I30  C27  C26  C25   180.00   0.0  0
 YJ8  CONST_20  I30  C27  C28  C29   180.00   0.0  0
 YJ8  CONST_21  C23  C21  N2   C1    180.00   0.0  0
 YJ8  CONST_22  C23  C21  N2   C3      0.00   0.0  0
 YJ8  CONST_23  H11  C11  C10  C9    180.00   0.0  0
 YJ8  CONST_24  H13  C13  C14  C9    180.00   0.0  0
 YJ8  CONST_25  H14  C14  C9   C10   180.00   0.0  0
 YJ8  CONST_26  H12  C12  C11  C10   180.00   0.0  0
 YJ8  CONST_27  H25  C25  C24  C23     0.00   0.0  0
 YJ8  CONST_28  H29  C29  C24  C23     0.00   0.0  0
 YJ8  CONST_29  H26  C26  C25  C24   180.00   0.0  0
 YJ8  CONST_30  H28  C28  C29  C24   180.00   0.0  0
 YJ8  CONST_31  O22  C21  N2   C1      0.00   0.0  0
 YJ8  CONST_32  C17  N16  C6   C1    180.00   0.0  0
 YJ8  CONST_33  O22  C21  N2   C3    180.00   0.0  0
 YJ8  CONST_34  C17  N16  C6   O7      0.00   0.0  0
 YJ8  Var_01    C4   C3   N2   C1     -7.61  30.0  1
 YJ8  Var_02    C32  C31  C23  C24  -111.84  30.0  1
 YJ8  Var_03    C31  C23  C24  C25    83.78  30.0  3
 YJ8  Var_04    C24  C23  C21  N2     56.36  30.0  3
 YJ8  Var_05    C10  C9   S8   C4    -71.16  30.0  2
 YJ8  Var_06    C20  C19  C17  N16   107.85  30.0  1
 YJ8  Var_07    H20  C20  C19  C17  -106.35  30.0  1
 YJ8  Var_08    H32  C32  C31  C23  -106.39  30.0  1
 YJ8  Var_09    C19  C17  N16  C6   -135.99  30.0  3
 YJ8  Var_10    N35  C18  C17  C19  -141.97  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
 YJ8  chir_01  C1   N2   C5   C6   negativ
 YJ8  chir_02  C4   S8   C3   C5   negativ
 YJ8  chir_03  C17  C18  C19  C20  both
 YJ8  chir_04  C23  C24  C31  C32  both

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
 YJ8  plan-1  C1    0.020
 YJ8  plan-1  C6    0.020
 YJ8  plan-1  O7    0.020
 YJ8  plan-1  N16   0.020
 YJ8  plan-1  C17   0.020
 YJ8  plan-1  HN16  0.020
 YJ8  plan-2  S8    0.020
 YJ8  plan-2  C9    0.020
 YJ8  plan-2  C10   0.020
 YJ8  plan-2  C11   0.020
 YJ8  plan-2  C12   0.020
 YJ8  plan-2  C13   0.020
 YJ8  plan-2  C14   0.020
 YJ8  plan-2  CL    0.020
 YJ8  plan-2  H11   0.020
 YJ8  plan-2  H12   0.020
 YJ8  plan-2  H13   0.020
 YJ8  plan-2  H14   0.020
 YJ8  plan-3  C23   0.020
 YJ8  plan-3  C24   0.020
 YJ8  plan-3  C25   0.020
 YJ8  plan-3  C26   0.020
 YJ8  plan-3  C27   0.020
 YJ8  plan-3  C28   0.020
 YJ8  plan-3  C29   0.020
 YJ8  plan-3  I30   0.020
 YJ8  plan-3  H25   0.020
 YJ8  plan-3  H26   0.020
 YJ8  plan-3  H28   0.020
 YJ8  plan-3  H29   0.020
 YJ8  plan-4  C1    0.020
 YJ8  plan-4  N2    0.020
 YJ8  plan-4  C3    0.020
 YJ8  plan-4  C21   0.020
 YJ8  plan-4  O22   0.020
 YJ8  plan-4  C23   0.020
 YJ8  plan-5  C17   0.020
 YJ8  plan-5  C18   0.020
 YJ8  plan-5  N35   0.020
 YJ8  plan-5  H35   0.020
 YJ8  plan-5  H18   0.020

