# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 23:56:11 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c(Cl)c1)[S](O)(O)[C@@H]2C[C@H](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 5T9  5T9  (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide  ligand  67  38  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5T9
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
 5T9  N1   N   NT    0  -0.454   1.3794   0.9185  -1.0651
 5T9  C2   C   CH2   0  -0.237  -0.0056   1.1081  -0.6500
 5T9  C3   C   CH1   0  -0.545   0.0732   2.1459   0.4627
 5T9  C4   C   CH2   0  -0.467   1.3714   2.8985   0.1907
 5T9  C5   C   CH1   0  -0.238   2.2986   1.8269  -0.3883
 5T9  C6   C   C     0   0.597   3.0595   1.0696   0.7033
 5T9  S7   S   S     0   0.856  -1.4750   3.2370   0.8021
 5T9  N8   N   NH1   0  -0.662   4.3559   0.8399   0.4256
 5T9  O9   O   O     0  -0.467   2.5253   0.7366   1.7459
 5T9  C10  C   CT    0   0.117   5.2024   0.1073   1.2974
 5T9  C11  C   C1    0  -0.008   5.0840  -1.3656   1.2842
 5T9  N12  N   N     0  -0.544   4.2867  -1.9847   0.5255
 5T9  C13  C   CH2   0  -0.487   6.5904   0.6600   1.5239
 5T9  C14  C   CH2   0  -0.465   5.5826   0.7409   2.6110
 5T9  O15  O   OH1   0  -0.856  -3.0473   4.2035   0.8199
 5T9  O16  O   OH1   0  -0.704  -1.3718   3.9692  -0.6654
 5T9  C17  C   CR6   0  -0.095  -2.4629   1.7441   0.9063
 5T9  C18  C   CR6   0  -0.028  -3.2608   1.1989  -0.0945
 5T9  C19  C   CR16  0  -0.287  -3.9225   0.0025   0.0997
 5T9  C20  C   CR6   0   0.389  -3.8178  -0.6721   1.3166
 5T9  C21  C   CR16  0  -0.362  -3.0418  -0.1251   2.3345
 5T9  C22  C   CR16  0  -0.241  -2.3750   1.0704   2.1154
 5T9  CL2  CL  CL    0  -0.101  -3.4455   1.9706  -1.6298
 5T9  O24  O   O2    0  -0.466  -4.4958  -1.8235   1.4114
 5T9  C25  C   CH3   0  -0.442  -4.4860  -2.5122   2.6490
 5T9  C26  C   C     0   0.582   1.8277   0.0499  -1.9955
 5T9  C27  C   C     0  -0.321   0.7940  -0.9178  -2.5624
 5T9  O28  O   O     0  -0.472   2.9984   0.0326  -2.3425
 5T9  C29  C   C     0  -0.248  -0.1859  -0.2329  -3.5510
 5T9  N30  N   N     0  -0.599   0.6382  -0.6964  -4.6734
 5T9  C31  C   C     0  -0.237   1.3052  -1.6747  -3.8095
 5T9  C32  C   CR6   0   0.251   0.2406  -1.8085  -1.4791
 5T9  N33  N   N     0  -0.403  -1.0337  -2.1695  -1.5572
 5T9  C34  C   CR16  0  -0.043  -1.5405  -2.9770  -0.6385
 5T9  C35  C   CR6   0  -0.111  -0.7773  -3.4746   0.4054
 5T9  C36  C   CR16  0  -0.112   0.5571  -3.1175   0.4986
 5T9  C37  C   CR16  0  -0.341   1.0749  -2.2666  -0.4606
 5T9  CL3  CL  CL    0  -0.111  -1.4870  -4.5383   1.5652
 5T9  H39  H   HCH2  0   0.228  -0.6051   1.4488  -1.4997
 5T9  H40  H   HCH2  0   0.279  -0.4595   0.1891  -0.2851
 5T9  H41  H   HCH1  0   0.305   0.1749   1.6288   1.4183
 5T9  H42  H   HCH2  0   0.259   1.2532   3.6779  -0.5653
 5T9  H43  H   HCH2  0   0.280   1.7771   3.3759   1.0813
 5T9  H44  H   HCH1  0   0.287   2.9951   2.2643  -1.1061
 5T9  H45  H   HNH1  0   0.401   4.6713   0.9927  -0.5196
 5T9  H1   H   H     0   0.219   5.7574  -1.8686   1.9850
 5T9  H2   H   H     0   0.345   4.3693  -2.9863   0.6732
 5T9  H46  H   HCH2  0   0.269   7.4030  -0.0494   1.6122
 5T9  H47  H   HCH2  0   0.277   6.8401   1.5665   0.9877
 5T9  H48  H   HCH2  0   0.276   5.1402   1.7032   2.8291
 5T9  H49  H   HCH2  0   0.267   5.6840   0.0877   3.4684
 5T9  H3   H   HOH1  0   0.417  -3.2847   4.2023   1.7554
 5T9  H4   H   HOH1  0   0.485  -0.6930   3.5485  -1.2096
 5T9  H50  H   HCR6  0   0.291  -4.5297  -0.4164  -0.6921
 5T9  H51  H   HCR6  0   0.293  -2.9442  -0.6030   3.2989
 5T9  H52  H   HCR6  0   0.288  -1.7757   1.4809   2.9190
 5T9  H5   H   HCH3  0   0.264  -5.0963  -3.4004   2.5102
 5T9  H6   H   HCH3  0   0.227  -3.4783  -2.8188   2.9356
 5T9  H7   H   HCH3  0   0.234  -4.9161  -1.9074   3.4507
 5T9  H56  H   H     0   0.241  -1.1843  -0.6703  -3.4938
 5T9  H57  H   H     0   0.224  -0.2781   0.8537  -3.4817
 5T9  H58  H   H     0   0.349   0.1098  -1.1066  -5.4314
 5T9  H59  H   H     0   0.231   2.3871  -1.7436  -3.9263
 5T9  H60  H   H     0   0.229   0.8814  -2.6821  -3.8600
 5T9  H61  H   HCR6  0   0.280  -2.5882  -3.2391  -0.7315
 5T9  H62  H   HCR6  0   0.289   1.1798  -3.4908   1.3008
 5T9  H63  H   HCR6  0   0.330   2.1169  -1.9714  -0.3969

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
 5T9  N1   C2   single    1.458  0.020  1.458
 5T9  N1   C5   single    1.459  0.020  1.459
 5T9  N1   C26  single    1.350  0.020  1.350
 5T9  C2   C3   single    1.524  0.020  1.524
 5T9  C3   C4   single    1.525  0.020  1.525
 5T9  C3   S7   single    1.924  0.020  1.924
 5T9  C4   C5   single    1.531  0.020  1.531
 5T9  C5   C6   single    1.531  0.020  1.531
 5T9  C6   N8   single    1.346  0.020  1.346
 5T9  C6   O9   double    1.218  0.020  1.218
 5T9  S7   O15  single    1.846  0.020  1.846
 5T9  S7   O16  single    1.643  0.020  1.643
 5T9  S7   C17  single    1.793  0.020  1.793
 5T9  N8   C10  single    1.419  0.020  1.419
 5T9  C10  C11  single    1.478  0.020  1.478
 5T9  C10  C13  single    1.511  0.020  1.511
 5T9  C10  C14  single    1.507  0.020  1.507
 5T9  C11  N12  double    1.263  0.020  1.263
 5T9  C13  C14  single    1.485  0.020  1.485
 5T9  C17  C18  aromatic  1.391  0.020  1.391
 5T9  C17  C22  aromatic  1.387  0.020  1.387
 5T9  C18  C19  aromatic  1.381  0.020  1.381
 5T9  C18  CL2  single    1.728  0.020  1.728
 5T9  C19  C20  aromatic  1.395  0.020  1.395
 5T9  C20  C21  aromatic  1.392  0.020  1.392
 5T9  C20  O24  single    1.340  0.020  1.340
 5T9  C21  C22  aromatic  1.386  0.020  1.386
 5T9  O24  C25  single    1.416  0.020  1.416
 5T9  C26  C27  single    1.525  0.020  1.525
 5T9  C26  O28  double    1.221  0.020  1.221
 5T9  C27  C29  single    1.551  0.020  1.551
 5T9  C27  C31  single    1.546  0.020  1.546
 5T9  C27  C32  single    1.508  0.020  1.508
 5T9  C29  N30  single    1.468  0.020  1.468
 5T9  N30  C31  single    1.466  0.020  1.466
 5T9  C32  N33  aromatic  1.327  0.020  1.327
 5T9  C32  C37  aromatic  1.394  0.020  1.394
 5T9  N33  C34  aromatic  1.324  0.020  1.324
 5T9  C34  C35  aromatic  1.386  0.020  1.386
 5T9  C35  C36  aromatic  1.385  0.020  1.385
 5T9  C35  CL3  single    1.726  0.020  1.726
 5T9  C36  C37  aromatic  1.383  0.020  1.383
 5T9  C2   H39  single    0.970  0.020  1.090
 5T9  C2   H40  single    0.970  0.020  1.090
 5T9  C3   H41  single    0.970  0.020  1.090
 5T9  C4   H42  single    0.970  0.020  1.090
 5T9  C4   H43  single    0.970  0.020  1.090
 5T9  C5   H44  single    0.970  0.020  1.090
 5T9  N8   H45  single    0.860  0.020  1.020
 5T9  C11  H1   single    0.930  0.020  1.080
 5T9  N12  H2   single    0.890  0.020  1.040
 5T9  C13  H46  single    0.970  0.020  1.090
 5T9  C13  H47  single    0.970  0.020  1.090
 5T9  C14  H48  single    0.970  0.020  1.090
 5T9  C14  H49  single    0.970  0.020  1.090
 5T9  O15  H3   single    0.850  0.020  0.980
 5T9  O16  H4   single    0.850  0.020  0.980
 5T9  C19  H50  single    0.930  0.020  1.080
 5T9  C21  H51  single    0.930  0.020  1.080
 5T9  C22  H52  single    0.930  0.020  1.080
 5T9  C25  H5   single    0.970  0.020  1.090
 5T9  C25  H6   single    0.970  0.020  1.090
 5T9  C25  H7   single    0.970  0.020  1.090
 5T9  C29  H56  single    0.970  0.020  1.090
 5T9  C29  H57  single    0.970  0.020  1.090
 5T9  N30  H58  single    0.890  0.020  1.040
 5T9  C31  H59  single    0.970  0.020  1.090
 5T9  C31  H60  single    0.970  0.020  1.090
 5T9  C34  H61  single    0.930  0.020  1.080
 5T9  C36  H62  single    0.930  0.020  1.080
 5T9  C37  H63  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
 5T9  C26  N1   C5   120.75  3.000
 5T9  C26  N1   C2   126.54  3.000
 5T9  C5   N1   C2   112.67  3.000
 5T9  H40  C2   H39  107.15  3.000
 5T9  H40  C2   C3   110.61  3.000
 5T9  H39  C2   C3   112.54  3.000
 5T9  H40  C2   N1   112.45  3.000
 5T9  H39  C2   N1   109.87  3.000
 5T9  C3   C2   N1   104.32  3.000
 5T9  H41  C3   S7   100.91  3.000
 5T9  H41  C3   C4   108.10  3.000
 5T9  S7   C3   C4   115.89  3.000
 5T9  H41  C3   C2   108.75  3.000
 5T9  S7   C3   C2   118.26  3.000
 5T9  C4   C3   C2   104.47  3.000
 5T9  H43  C4   H42  107.07  3.000
 5T9  H43  C4   C5   112.99  3.000
 5T9  H42  C4   C5   107.66  3.000
 5T9  H43  C4   C3   112.80  3.000
 5T9  H42  C4   C3   112.55  3.000
 5T9  C5   C4   C3   103.75  3.000
 5T9  H44  C5   C6   110.49  3.000
 5T9  H44  C5   C4   110.77  3.000
 5T9  C6   C5   C4   112.19  3.000
 5T9  H44  C5   N1   110.27  3.000
 5T9  C6   C5   N1   109.63  3.000
 5T9  C4   C5   N1   103.28  3.000
 5T9  O9   C6   N8   123.54  3.000
 5T9  O9   C6   C5   121.85  3.000
 5T9  N8   C6   C5   114.59  3.000
 5T9  C17  S7   O16  117.22  3.000
 5T9  C17  S7   O15   88.06  3.000
 5T9  O16  S7   O15   80.14  3.000
 5T9  C17  S7   C3    88.94  3.000
 5T9  O16  S7   C3    92.56  3.000
 5T9  O15  S7   C3   169.75  3.000
 5T9  H45  N8   C10  117.88  3.000
 5T9  H45  N8   C6   117.97  3.000
 5T9  C10  N8   C6   122.42  3.000
 5T9  C14  C10  C13   58.92  3.000
 5T9  C14  C10  C11  116.55  3.000
 5T9  C13  C10  C11  116.07  3.000
 5T9  C14  C10  N8   117.96  3.000
 5T9  C13  C10  N8   116.82  3.000
 5T9  C11  C10  N8   117.48  3.000
 5T9  H1   C11  N12  123.23  3.000
 5T9  H1   C11  C10  113.78  3.000
 5T9  N12  C11  C10  122.99  3.000
 5T9  H2   N12  C11  110.16  3.000
 5T9  H47  C13  H46  114.59  3.000
 5T9  H47  C13  C14  118.28  3.000
 5T9  H46  C13  C14  119.06  3.000
 5T9  H47  C13  C10  116.36  3.000
 5T9  H46  C13  C10  117.52  3.000
 5T9  C14  C13  C10   60.41  3.000
 5T9  H49  C14  H48  114.55  3.000
 5T9  H49  C14  C13  118.91  3.000
 5T9  H48  C14  C13  118.29  3.000
 5T9  H49  C14  C10  117.40  3.000
 5T9  H48  C14  C10  116.54  3.000
 5T9  C13  C14  C10   60.67  3.000
 5T9  H3   O15  S7   102.60  3.000
 5T9  H4   O16  S7   110.67  3.000
 5T9  C22  C17  C18  118.24  3.000
 5T9  C22  C17  S7   114.85  3.000
 5T9  C18  C17  S7   126.90  3.000
 5T9  CL2  C18  C19  117.42  3.000
 5T9  CL2  C18  C17  121.70  3.000
 5T9  C19  C18  C17  120.87  3.000
 5T9  H50  C19  C20  119.54  3.000
 5T9  H50  C19  C18  120.09  3.000
 5T9  C20  C19  C18  120.37  3.000
 5T9  O24  C20  C21  124.63  3.000
 5T9  O24  C20  C19  116.06  3.000
 5T9  C21  C20  C19  119.31  3.000
 5T9  H51  C21  C22  118.61  3.000
 5T9  H51  C21  C20  121.95  3.000
 5T9  C22  C21  C20  119.44  3.000
 5T9  H52  C22  C21  118.40  3.000
 5T9  H52  C22  C17  119.85  3.000
 5T9  C21  C22  C17  121.75  3.000
 5T9  C25  O24  C20  118.44  3.000
 5T9  H7   C25  H6   109.04  3.000
 5T9  H7   C25  H5   108.98  3.000
 5T9  H6   C25  H5   108.82  3.000
 5T9  H7   C25  O24  111.67  3.000
 5T9  H6   C25  O24  111.86  3.000
 5T9  H5   C25  O24  106.38  3.000
 5T9  O28  C26  C27  122.35  3.000
 5T9  O28  C26  N1   121.56  3.000
 5T9  C27  C26  N1   116.07  3.000
 5T9  C32  C27  C31  114.31  3.000
 5T9  C32  C27  C29  119.13  3.000
 5T9  C31  C27  C29   84.89  3.000
 5T9  C32  C27  C26  110.89  3.000
 5T9  C31  C27  C26  112.73  3.000
 5T9  C29  C27  C26  112.64  3.000
 5T9  H57  C29  H56  108.54  3.000
 5T9  H57  C29  N30  114.20  3.000
 5T9  H56  C29  N30  115.29  3.000
 5T9  H57  C29  C27  116.86  3.000
 5T9  H56  C29  C27  111.56  3.000
 5T9  N30  C29  C27   89.61  3.000
 5T9  H58  N30  C31  114.14  3.000
 5T9  H58  N30  C29  114.09  3.000
 5T9  C31  N30  C29   90.89  3.000
 5T9  H60  C31  H59  108.74  3.000
 5T9  H60  C31  N30  114.27  3.000
 5T9  H59  C31  N30  115.50  3.000
 5T9  H60  C31  C27  111.10  3.000
 5T9  H59  C31  C27  116.45  3.000
 5T9  N30  C31  C27   89.89  3.000
 5T9  C37  C32  N33  121.90  3.000
 5T9  C37  C32  C27  119.96  3.000
 5T9  N33  C32  C27  118.10  3.000
 5T9  C34  N33  C32  119.52  3.000
 5T9  H61  C34  C35  120.67  3.000
 5T9  H61  C34  N33  117.25  3.000
 5T9  C35  C34  N33  122.07  3.000
 5T9  CL3  C35  C36  120.66  3.000
 5T9  CL3  C35  C34  120.07  3.000
 5T9  C36  C35  C34  119.27  3.000
 5T9  H62  C36  C37  120.74  3.000
 5T9  H62  C36  C35  121.04  3.000
 5T9  C37  C36  C35  118.22  3.000
 5T9  H63  C37  C36  119.10  3.000
 5T9  H63  C37  C32  121.89  3.000
 5T9  C36  C37  C32  119.01  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
 5T9  CONST_01  C20  C19  C18  C17     0.00   0.0  0
 5T9  CONST_02  C20  C21  C22  C17     0.00   0.0  0
 5T9  CONST_03  C21  C22  C17  C18     0.00   0.0  0
 5T9  CONST_04  C21  C20  C19  C18     0.00   0.0  0
 5T9  CONST_05  C22  C17  C18  C19     0.00   0.0  0
 5T9  CONST_06  C22  C21  C20  C19     0.00   0.0  0
 5T9  CONST_07  C35  C34  N33  C32     0.00   0.0  0
 5T9  CONST_08  C35  C36  C37  C32     0.00   0.0  0
 5T9  CONST_09  C36  C37  C32  N33     0.00   0.0  0
 5T9  CONST_10  C36  C35  C34  N33     0.00   0.0  0
 5T9  CONST_11  C37  C32  N33  C34     0.00   0.0  0
 5T9  CONST_12  C37  C36  C35  C34     0.00   0.0  0
 5T9  CONST_13  C34  N33  C32  C27   180.00   0.0  0
 5T9  CONST_14  C36  C37  C32  C27   180.00   0.0  0
 5T9  CONST_15  C19  C18  C17  S7    180.00   0.0  0
 5T9  CONST_16  C21  C22  C17  S7    180.00   0.0  0
 5T9  CONST_17  O24  C20  C19  C18   180.00   0.0  0
 5T9  CONST_18  CL2  C18  C19  C20   180.00   0.0  0
 5T9  CONST_19  CL2  C18  C17  C22   180.00   0.0  0
 5T9  CONST_20  O24  C20  C21  C22   180.00   0.0  0
 5T9  CONST_21  CL3  C35  C34  N33   180.00   0.0  0
 5T9  CONST_22  CL3  C35  C36  C37   180.00   0.0  0
 5T9  CONST_23  C27  C26  N1   C2      0.00   0.0  0
 5T9  CONST_24  C27  C26  N1   C5    180.00   0.0  0
 5T9  CONST_25  H50  C19  C18  C17   180.00   0.0  0
 5T9  CONST_26  H51  C21  C22  C17   180.00   0.0  0
 5T9  CONST_27  H52  C22  C17  C18   180.00   0.0  0
 5T9  CONST_28  H63  C37  C32  C27     0.00   0.0  0
 5T9  CONST_29  H61  C34  N33  C32   180.00   0.0  0
 5T9  CONST_30  H62  C36  C37  C32   180.00   0.0  0
 5T9  CONST_31  O28  C26  N1   C2    180.00   0.0  0
 5T9  CONST_32  O28  C26  N1   C5      0.00   0.0  0
 5T9  CONST_33  C10  N8   C6   C5    180.00   0.0  0
 5T9  CONST_34  C10  N8   C6   O9      0.00   0.0  0
 5T9  CONST_35  H45  N8   C6   C5      0.00   0.0  0
 5T9  Var_01    C5   N1   C2   C3     -4.84  30.0  1
 5T9  Var_02    C31  N30  C29  C27    16.71  30.0  1
 5T9  Var_03    C18  C17  S7   C3    -98.89  30.0  2
 5T9  Var_04    C14  C13  C10  N8    107.98  30.0  1
 5T9  Var_05    H48  C14  C13  C10  -106.23  30.0  1
 5T9  Var_06    C13  C10  N8   C6   -136.86  30.0  3
 5T9  Var_07    H5   C25  O24  C20   179.43  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
 5T9  chir_01  C3   C2   C4   S7   negativ
 5T9  chir_02  C5   N1   C6   C4   positiv
 5T9  chir_04  C27  C29  C31  C32  positiv
 5T9  chir_05  C10  C11  C13  C14  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
 5T9  plan-1  C5   0.020
 5T9  plan-1  C6   0.020
 5T9  plan-1  N8   0.020
 5T9  plan-1  O9   0.020
 5T9  plan-1  C10  0.020
 5T9  plan-1  H45  0.020
 5T9  plan-2  S7   0.020
 5T9  plan-2  C17  0.020
 5T9  plan-2  C18  0.020
 5T9  plan-2  C19  0.020
 5T9  plan-2  C20  0.020
 5T9  plan-2  C21  0.020
 5T9  plan-2  C22  0.020
 5T9  plan-2  CL2  0.020
 5T9  plan-2  O24  0.020
 5T9  plan-2  H50  0.020
 5T9  plan-2  H51  0.020
 5T9  plan-2  H52  0.020
 5T9  plan-3  C27  0.020
 5T9  plan-3  C32  0.020
 5T9  plan-3  N33  0.020
 5T9  plan-3  C34  0.020
 5T9  plan-3  C35  0.020
 5T9  plan-3  C36  0.020
 5T9  plan-3  C37  0.020
 5T9  plan-3  CL3  0.020
 5T9  plan-3  H61  0.020
 5T9  plan-3  H62  0.020
 5T9  plan-3  H63  0.020
 5T9  plan-4  N1   0.020
 5T9  plan-4  C2   0.020
 5T9  plan-4  C5   0.020
 5T9  plan-4  C26  0.020
 5T9  plan-4  C27  0.020
 5T9  plan-4  O28  0.020
 5T9  plan-5  C10  0.020
 5T9  plan-5  C11  0.020
 5T9  plan-5  N12  0.020
 5T9  plan-5  H1   0.020
 5T9  plan-5  H2   0.020

