# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 11:06:17 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)c1Cl
#
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
 5X2  5X2  3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide  ligand  59  34  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5X2
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
 5X2  C10  C   CH2   0  -0.181   1.9105  -1.3139   0.5794
 5X2  C20  C   CR16  0  -0.471   4.6879  -1.1325   1.0681
 5X2  C21  C   CR6   0   0.218   6.0630  -1.0168   1.2704
 5X2  C22  C   CH3   0  -0.722   6.6600  -1.4315   2.5812
 5X2  C01  C   CR56  0   0.354  -3.6975  -2.9302  -0.5480
 5X2  C02  C   CR16  0  -0.307  -4.4892  -3.9236  -1.1294
 5X2  C03  C   CR16  0  -0.274  -3.9564  -5.1925  -1.1980
 5X2  C04  C   CR16  0  -0.264  -2.6677  -5.4807  -0.7059
 5X2  C05  C   CR16  0  -0.359  -1.8873  -4.4965  -0.1421
 5X2  C06  C   CR56  0   0.042  -2.3999  -3.1932  -0.0632
 5X2  C07  C   CR5   0   0.069  -1.8699  -1.9658   0.4349
 5X2  C09  C   CH2   0  -0.455   0.5193  -1.3538  -0.0167
 5X2  O11  O   O2    0  -0.478   2.8009  -0.8429  -0.4194
 5X2  C12  C   CR5   0   0.174  -2.8549  -1.0235   0.2410
 5X2  N13  N   NR15  0  -0.760  -3.9603  -1.6154  -0.3338
 5X2  C14  C   CR6   0  -0.218   6.8410  -0.5138   0.2348
 5X2  CL1  CL  CL    0  -0.138   8.5593  -0.3600   0.4702
 5X2  C16  C   CR6   0   0.210   6.2945  -0.1245  -0.9896
 5X2  C18  C   CR16  0  -0.441   4.9249  -0.2540  -1.1583
 5X2  C19  C   CR6   0   0.433   4.1147  -0.7567  -0.1411
 5X2  C23  C   C     0   0.553  -2.8136   0.3885   0.6140
 5X2  O24  O   O     0  -0.423  -1.7823   0.9941   0.8196
 5X2  N25  N   NC1   0  -0.845  -4.0404   1.0113   0.7031
 5X2  S26  S   S     0   1.400  -4.2097   2.6501   1.0351
 5X2  O27  O   OS    0  -0.641  -5.6419   2.8652   0.9435
 5X2  O28  O   OS    0  -0.622  -3.5111   2.9878   2.2566
 5X2  C29  C   CR16  0  -0.231  -2.1990   4.6357  -2.4853
 5X2  C30  C   CR16  0  -0.246  -3.4316   4.0136  -2.6468
 5X2  C31  C   CR16  0  -0.217  -4.0483   3.4025  -1.5676
 5X2  C32  C   CR6   0  -0.205  -3.4064   3.4169  -0.3350
 5X2  C33  C   CR16  0  -0.213  -2.1766   4.0322  -0.1564
 5X2  C34  C   CR16  0  -0.247  -1.5760   4.6475  -1.2451
 5X2  H1   H   HCH2  0   0.224   1.9366  -0.6525   1.4538
 5X2  H2   H   HCH2  0   0.224   2.2050  -2.3150   0.9146
 5X2  H3   H   HCH3  0   0.251   7.6571   1.3342  -1.7905
 5X2  H4   H   HCH3  0   0.250   7.9103  -0.2898  -2.4037
 5X2  H5   H   HCH3  0   0.252   6.5347   0.6563  -2.9686
 5X2  H6   H   HCR6  0   0.277   4.0883  -1.5251   1.8787
 5X2  H7   H   HCH3  0   0.251   7.4271  -2.1946   2.4459
 5X2  H8   H   HCH3  0   0.252   7.1330  -0.5897   3.0890
 5X2  H9   H   HCH3  0   0.251   5.8958  -1.8359   3.2419
 5X2  H11  H   HCR6  0   0.259  -4.5423  -5.9894  -1.6376
 5X2  H12  H   HCR6  0   0.254  -2.2914  -6.4928  -0.7762
 5X2  H13  H   HCR6  0   0.250  -0.8966  -4.7244   0.2312
 5X2  H16  H   HCH2  0   0.246   0.2464  -0.3669  -0.3944
 5X2  H17  H   HCH2  0   0.240   0.5067  -2.0444  -0.8641
 5X2  H18  H   HNR5  0   0.415  -4.7512  -1.1303  -0.7261
 5X2  H19  H   HCR6  0   0.260   4.4728   0.0440  -2.0968
 5X2  H20  H   HNC1  0   0.443  -4.9055   0.4840   0.7285
 5X2  H21  H   HCR6  0   0.276  -1.7245   5.1156  -3.3308
 5X2  H22  H   HCR6  0   0.277  -3.9162   4.0066  -3.6134
 5X2  H23  H   HCR6  0   0.291  -5.0102   2.9245  -1.6968
 5X2  H24  H   HCR6  0   0.286  -1.6905   4.0412   0.8086
 5X2  H25  H   HCR6  0   0.276  -0.6193   5.1358  -1.1204
 5X2  C17  C   CH3   0  -0.722   7.1428   0.4221  -2.0969
 5X2  C08  C   CH2   0  -0.543  -0.5104  -1.7950   1.0255
 5X2  H10  H   HCR6  0   0.267  -5.4803  -3.7056  -1.5055
 5X2  H14  H   HCH2  0   0.254  -0.5343  -1.0730   1.8434
 5X2  H15  H   HCH2  0   0.246  -0.1975  -2.7469   1.4643

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
 5X2  C17  C16  single    1.498  0.020  1.498
 5X2  C04  C03  aromatic  1.409  0.020  1.409
 5X2  C04  C05  aromatic  1.377  0.020  1.377
 5X2  C03  C02  aromatic  1.378  0.020  1.378
 5X2  C30  C31  aromatic  1.385  0.020  1.385
 5X2  C30  C29  aromatic  1.390  0.020  1.390
 5X2  C05  C06  aromatic  1.403  0.020  1.403
 5X2  C16  C18  aromatic  1.386  0.020  1.386
 5X2  C16  C14  aromatic  1.396  0.020  1.396
 5X2  C02  C01  aromatic  1.397  0.020  1.397
 5X2  C18  C19  aromatic  1.394  0.020  1.394
 5X2  C06  C01  aromatic  1.410  0.020  1.410
 5X2  C06  C07  aromatic  1.427  0.020  1.427
 5X2  C31  C32  aromatic  1.390  0.020  1.390
 5X2  C01  N13  aromatic  1.358  0.020  1.358
 5X2  CL1  C14  single    1.741  0.020  1.741
 5X2  C29  C34  aromatic  1.388  0.020  1.388
 5X2  C14  C21  aromatic  1.390  0.020  1.390
 5X2  C07  C08  single    1.492  0.020  1.492
 5X2  C07  C12  aromatic  1.377  0.020  1.377
 5X2  N13  C12  aromatic  1.379  0.020  1.379
 5X2  C08  C09  single    1.530  0.020  1.530
 5X2  C19  O11  single    1.346  0.020  1.346
 5X2  C19  C20  aromatic  1.390  0.020  1.390
 5X2  C12  C23  single    1.461  0.020  1.461
 5X2  O11  C10  single    1.419  0.020  1.419
 5X2  C21  C20  aromatic  1.395  0.020  1.395
 5X2  C21  C22  single    1.499  0.020  1.499
 5X2  C32  S26  single    1.764  0.020  1.764
 5X2  C32  C33  aromatic  1.387  0.020  1.387
 5X2  N25  C23  single    1.379  0.020  1.379
 5X2  N25  S26  single    1.681  0.020  1.681
 5X2  C34  C33  aromatic  1.387  0.020  1.387
 5X2  C23  O24  double    1.214  0.020  1.214
 5X2  C10  C09  single    1.514  0.020  1.514
 5X2  O27  S26  double    1.451  0.020  1.451
 5X2  S26  O28  double    1.447  0.020  1.447
 5X2  C10  H1   single    0.970  0.020  1.090
 5X2  C10  H2   single    0.970  0.020  1.090
 5X2  C17  H3   single    0.970  0.020  1.090
 5X2  C17  H4   single    0.970  0.020  1.090
 5X2  C17  H5   single    0.970  0.020  1.090
 5X2  C20  H6   single    0.930  0.020  1.080
 5X2  C22  H7   single    0.970  0.020  1.090
 5X2  C22  H8   single    0.970  0.020  1.090
 5X2  C22  H9   single    0.970  0.020  1.090
 5X2  C02  H10  single    0.930  0.020  1.080
 5X2  C03  H11  single    0.930  0.020  1.080
 5X2  C04  H12  single    0.930  0.020  1.080
 5X2  C05  H13  single    0.930  0.020  1.080
 5X2  C08  H14  single    0.970  0.020  1.090
 5X2  C08  H15  single    0.970  0.020  1.090
 5X2  C09  H16  single    0.970  0.020  1.090
 5X2  C09  H17  single    0.970  0.020  1.090
 5X2  N13  H18  single    0.860  0.020  1.020
 5X2  C18  H19  single    0.930  0.020  1.080
 5X2  N25  H20  single    0.860  0.020  1.020
 5X2  C29  H21  single    0.930  0.020  1.080
 5X2  C30  H22  single    0.930  0.020  1.080
 5X2  C31  H23  single    0.930  0.020  1.080
 5X2  C33  H24  single    0.930  0.020  1.080
 5X2  C34  H25  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
 5X2  H2   C10  H1   107.49  3.000
 5X2  H2   C10  O11  110.48  3.000
 5X2  H1   C10  O11  110.26  3.000
 5X2  H2   C10  C09  110.07  3.000
 5X2  H1   C10  C09  110.59  3.000
 5X2  O11  C10  C09  107.96  3.000
 5X2  H6   C20  C19  121.42  3.000
 5X2  H6   C20  C21  117.89  3.000
 5X2  C19  C20  C21  120.69  3.000
 5X2  C14  C21  C22  121.93  3.000
 5X2  C22  C21  C20  119.78  3.000
 5X2  C14  C21  C20  118.29  3.000
 5X2  H9   C22  H8   107.97  3.000
 5X2  H9   C22  H7   108.02  3.000
 5X2  H8   C22  H7   107.02  3.000
 5X2  H9   C22  C21  110.74  3.000
 5X2  H8   C22  C21  111.49  3.000
 5X2  H7   C22  C21  111.42  3.000
 5X2  N13  C01  C06  107.73  3.000
 5X2  N13  C01  C02  130.13  3.000
 5X2  C06  C01  C02  122.14  3.000
 5X2  H10  C02  C03  121.49  3.000
 5X2  H10  C02  C01  121.35  3.000
 5X2  C03  C02  C01  117.16  3.000
 5X2  H11  C03  C04  119.10  3.000
 5X2  H11  C03  C02  119.27  3.000
 5X2  C04  C03  C02  121.63  3.000
 5X2  H12  C04  C05  119.88  3.000
 5X2  H12  C04  C03  119.12  3.000
 5X2  C05  C04  C03  121.01  3.000
 5X2  H13  C05  C06  120.69  3.000
 5X2  H13  C05  C04  120.61  3.000
 5X2  C06  C05  C04  118.69  3.000
 5X2  C07  C06  C05  133.10  3.000
 5X2  C07  C06  C01  107.55  3.000
 5X2  C05  C06  C01  119.36  3.000
 5X2  C12  C07  C08  129.00  3.000
 5X2  C12  C07  C06  105.89  3.000
 5X2  C08  C07  C06  125.11  3.000
 5X2  H17  C09  H16  107.46  3.000
 5X2  H17  C09  C08  109.76  3.000
 5X2  H16  C09  C08  109.16  3.000
 5X2  H17  C09  C10  109.42  3.000
 5X2  H16  C09  C10  110.00  3.000
 5X2  C08  C09  C10  110.97  3.000
 5X2  C19  O11  C10  119.24  3.000
 5X2  C23  C12  N13  122.93  3.000
 5X2  C23  C12  C07  127.25  3.000
 5X2  N13  C12  C07  109.78  3.000
 5X2  H18  N13  C12  125.80  3.000
 5X2  H18  N13  C01  123.83  3.000
 5X2  C12  N13  C01  109.03  3.000
 5X2  C16  C14  CL1  118.70  3.000
 5X2  CL1  C14  C21  118.93  3.000
 5X2  C16  C14  C21  122.37  3.000
 5X2  C18  C16  C14  117.87  3.000
 5X2  C14  C16  C17  121.89  3.000
 5X2  C18  C16  C17  120.24  3.000
 5X2  H19  C18  C19  119.25  3.000
 5X2  H19  C18  C16  119.47  3.000
 5X2  C19  C18  C16  121.27  3.000
 5X2  C18  C19  O11  116.08  3.000
 5X2  O11  C19  C20  124.41  3.000
 5X2  C18  C19  C20  119.51  3.000
 5X2  N25  C23  O24  121.32  3.000
 5X2  O24  C23  C12  123.34  3.000
 5X2  N25  C23  C12  115.34  3.000
 5X2  H20  N25  S26  114.61  3.000
 5X2  H20  N25  C23  121.74  3.000
 5X2  S26  N25  C23  122.88  3.000
 5X2  C32  S26  O28  109.54  3.000
 5X2  O28  S26  O27  119.68  3.000
 5X2  C32  S26  O27  109.64  3.000
 5X2  O28  S26  N25  110.22  3.000
 5X2  O27  S26  N25  103.39  3.000
 5X2  C32  S26  N25  102.98  3.000
 5X2  H21  C29  C34  119.85  3.000
 5X2  H21  C29  C30  119.77  3.000
 5X2  C34  C29  C30  120.38  3.000
 5X2  H22  C30  C31  119.61  3.000
 5X2  H22  C30  C29  120.28  3.000
 5X2  C31  C30  C29  120.12  3.000
 5X2  H23  C31  C32  121.41  3.000
 5X2  H23  C31  C30  119.85  3.000
 5X2  C32  C31  C30  118.74  3.000
 5X2  C33  C32  C31  121.90  3.000
 5X2  C33  C32  S26  119.79  3.000
 5X2  C31  C32  S26  118.30  3.000
 5X2  H24  C33  C34  120.16  3.000
 5X2  H24  C33  C32  121.17  3.000
 5X2  C34  C33  C32  118.67  3.000
 5X2  H25  C34  C33  119.52  3.000
 5X2  H25  C34  C29  120.27  3.000
 5X2  C33  C34  C29  120.20  3.000
 5X2  H5   C17  H4   107.95  3.000
 5X2  H5   C17  H3   107.96  3.000
 5X2  H4   C17  H3   107.04  3.000
 5X2  H5   C17  C16  110.74  3.000
 5X2  H4   C17  C16  111.60  3.000
 5X2  H3   C17  C16  111.37  3.000
 5X2  H15  C08  H14  106.34  3.000
 5X2  H15  C08  C09  109.37  3.000
 5X2  H14  C08  C09  109.54  3.000
 5X2  H15  C08  C07  108.65  3.000
 5X2  H14  C08  C07  110.64  3.000
 5X2  C09  C08  C07  112.12  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
 5X2  CONST_01  C16  C18  C19  C20     0.00   0.0  0
 5X2  CONST_02  C16  C14  C21  C20     0.00   0.0  0
 5X2  CONST_03  C18  C16  C14  C21     0.00   0.0  0
 5X2  CONST_04  C18  C19  C20  C21     0.00   0.0  0
 5X2  CONST_05  C04  C03  C02  C01     0.00   0.0  0
 5X2  CONST_06  C04  C05  C06  C01     0.00   0.0  0
 5X2  CONST_07  C12  C07  C06  C01     0.00   0.0  0
 5X2  CONST_08  C07  C12  N13  C01     0.00   0.0  0
 5X2  CONST_09  C05  C04  C03  C02     0.00   0.0  0
 5X2  CONST_10  C05  C06  C01  C02     0.00   0.0  0
 5X2  CONST_11  C07  C06  C01  C02   180.00   0.0  0
 5X2  CONST_12  C12  N13  C01  C02   180.00   0.0  0
 5X2  CONST_13  C06  C05  C04  C03     0.00   0.0  0
 5X2  CONST_14  C06  C01  C02  C03     0.00   0.0  0
 5X2  CONST_15  N13  C01  C02  C03   180.00   0.0  0
 5X2  CONST_16  C07  C06  C05  C04   180.00   0.0  0
 5X2  CONST_17  N13  C01  C06  C05   180.00   0.0  0
 5X2  CONST_18  C12  C07  C06  C05   180.00   0.0  0
 5X2  CONST_19  C12  N13  C01  C06     0.00   0.0  0
 5X2  CONST_20  N13  C12  C07  C06     0.00   0.0  0
 5X2  CONST_21  N13  C01  C06  C07     0.00   0.0  0
 5X2  CONST_22  C19  C18  C16  C14     0.00   0.0  0
 5X2  CONST_23  C19  C20  C21  C14     0.00   0.0  0
 5X2  CONST_24  C32  C31  C30  C29     0.00   0.0  0
 5X2  CONST_25  C32  C33  C34  C29     0.00   0.0  0
 5X2  CONST_26  C33  C32  C31  C30     0.00   0.0  0
 5X2  CONST_27  C33  C34  C29  C30     0.00   0.0  0
 5X2  CONST_28  C34  C29  C30  C31     0.00   0.0  0
 5X2  CONST_29  C34  C33  C32  C31     0.00   0.0  0
 5X2  CONST_30  C19  C18  C16  C17   180.00   0.0  0
 5X2  CONST_31  C21  C14  C16  C17   180.00   0.0  0
 5X2  CONST_32  CL1  C14  C21  C20   180.00   0.0  0
 5X2  CONST_33  O11  C19  C20  C21   180.00   0.0  0
 5X2  CONST_34  C16  C14  C21  C22   180.00   0.0  0
 5X2  CONST_35  C19  C20  C21  C22   180.00   0.0  0
 5X2  CONST_36  C08  C07  C06  C01   180.00   0.0  0
 5X2  CONST_37  C23  C12  N13  C01   180.00   0.0  0
 5X2  CONST_38  C08  C07  C06  C05     0.00   0.0  0
 5X2  CONST_39  C23  C12  C07  C06   180.00   0.0  0
 5X2  CONST_40  N13  C12  C07  C08   180.00   0.0  0
 5X2  CONST_41  C16  C18  C19  O11   180.00   0.0  0
 5X2  CONST_42  C18  C16  C14  CL1   180.00   0.0  0
 5X2  CONST_43  C30  C31  C32  S26   180.00   0.0  0
 5X2  CONST_44  C34  C33  C32  S26   180.00   0.0  0
 5X2  CONST_45  H19  C18  C19  C20   180.00   0.0  0
 5X2  CONST_46  H11  C03  C02  C01   180.00   0.0  0
 5X2  CONST_47  H13  C05  C06  C01   180.00   0.0  0
 5X2  CONST_48  H12  C04  C03  C02   180.00   0.0  0
 5X2  CONST_49  H18  N13  C01  C02     0.00   0.0  0
 5X2  CONST_50  H10  C02  C03  C04   180.00   0.0  0
 5X2  CONST_51  H6   C20  C21  C14   180.00   0.0  0
 5X2  CONST_52  H23  C31  C30  C29   180.00   0.0  0
 5X2  CONST_53  H24  C33  C34  C29   180.00   0.0  0
 5X2  CONST_54  H25  C34  C29  C30   180.00   0.0  0
 5X2  CONST_55  H21  C29  C30  C31   180.00   0.0  0
 5X2  CONST_56  H22  C30  C31  C32   180.00   0.0  0
 5X2  CONST_57  S26  N25  C23  C12   180.00   0.0  0
 5X2  CONST_58  H20  N25  C23  C12     0.00   0.0  0
 5X2  CONST_59  S26  N25  C23  O24     0.00   0.0  0
 5X2  Var_01    C18  C19  O11  C10  -178.44  30.0  1
 5X2  Var_02    C09  C08  C07  C06    93.30  30.0  2
 5X2  Var_03    N25  C23  C12  C07  -160.36  30.0  2
 5X2  Var_04    C31  C32  S26  N25    73.39  30.0  2
 5X2  Var_05    H7   C22  C21  C20   122.66  30.0  2
 5X2  Var_06    H3   C17  C16  C14   -60.44  30.0  2
 5X2  Var_07    C07  C08  C09  C10  -174.69  30.0  1
 5X2  Var_08    C32  S26  N25  C23    62.25  30.0  3
 5X2  Var_09    H1   C10  O11  C19    61.07  30.0  3
 5X2  Var_10    O11  C10  C09  C08  -177.47  30.0  1

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
 5X2  plan-1  C20  0.020
 5X2  plan-1  C21  0.020
 5X2  plan-1  C22  0.020
 5X2  plan-1  O11  0.020
 5X2  plan-1  C14  0.020
 5X2  plan-1  CL1  0.020
 5X2  plan-1  C16  0.020
 5X2  plan-1  C18  0.020
 5X2  plan-1  C19  0.020
 5X2  plan-1  H6   0.020
 5X2  plan-1  H19  0.020
 5X2  plan-1  C17  0.020
 5X2  plan-2  S26  0.020
 5X2  plan-2  C29  0.020
 5X2  plan-2  C30  0.020
 5X2  plan-2  C31  0.020
 5X2  plan-2  C32  0.020
 5X2  plan-2  C33  0.020
 5X2  plan-2  C34  0.020
 5X2  plan-2  H21  0.020
 5X2  plan-2  H22  0.020
 5X2  plan-2  H23  0.020
 5X2  plan-2  H24  0.020
 5X2  plan-2  H25  0.020
 5X2  plan-3  C01  0.020
 5X2  plan-3  C02  0.020
 5X2  plan-3  C03  0.020
 5X2  plan-3  C04  0.020
 5X2  plan-3  C05  0.020
 5X2  plan-3  C06  0.020
 5X2  plan-3  C07  0.020
 5X2  plan-3  C12  0.020
 5X2  plan-3  N13  0.020
 5X2  plan-3  C23  0.020
 5X2  plan-3  H11  0.020
 5X2  plan-3  H12  0.020
 5X2  plan-3  H13  0.020
 5X2  plan-3  H18  0.020
 5X2  plan-3  C08  0.020
 5X2  plan-3  H10  0.020
 5X2  plan-4  C12  0.020
 5X2  plan-4  C23  0.020
 5X2  plan-4  O24  0.020
 5X2  plan-4  N25  0.020
 5X2  plan-4  S26  0.020
 5X2  plan-4  H20  0.020

