# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:08:23 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Nc5cccc(c5)C(F)(F)F
#
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
 1SW  1SW  N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide  ligand  56  39  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1SW
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
 1SW  F1   F  F     0  -0.306  -5.0305   3.0157  -1.8495
 1SW  C2   C  CR6   0   0.498  -3.8396   3.0418  -1.2326
 1SW  C3   C  CR16  0  -0.412  -2.9447   4.0437  -1.5375
 1SW  C4   C  CR16  0  -0.294  -1.7106   4.0660  -0.9059
 1SW  C5   C  CR6   0   0.296  -1.4288   3.0906   0.0342
 1SW  O6   O  O2    0  -0.504  -0.2325   3.1432   0.7168
 1SW  C7   C  CR6   0   0.386   0.8387   2.4880   0.2278
 1SW  C8   C  CR16  0  -0.345   0.8128   1.6624  -0.8963
 1SW  C9   C  CR16  0  -0.285   1.9630   1.0238  -1.3220
 1SW  C10  C  CR56  0   0.362   3.1611   1.1991  -0.6349
 1SW  N11  N  N     0  -0.409   4.3662   0.6280  -0.9643
 1SW  C12  C  CR5   0   0.305   5.2788   0.9903  -0.1427
 1SW  N13  N  NH1   0  -0.741   6.5968   0.6288  -0.1607
 1SW  C14  C  C     0   0.594   7.1889  -0.2862  -1.0113
 1SW  O15  O  O     0  -0.431   6.5709  -0.9048  -1.8471
 1SW  C16  C  CH1   0  -0.446   8.6464  -0.4250  -0.7892
 1SW  C17  C  CH2   0  -0.460   9.5110  -0.7337  -1.9868
 1SW  C18  C  CH2   0  -0.460   9.2613  -1.7900  -0.9792
 1SW  S19  S  S2    0   0.243   4.7692   2.0830   1.1515
 1SW  C20  C  CR56  0  -0.234   3.1785   2.0295   0.4904
 1SW  C21  C  CR6   0  -0.061   2.0289   2.6807   0.9353
 1SW  C22  C  CSP   0   0.028   2.0561   3.5229   2.0771
 1SW  N23  N  NS    0  -0.231   2.1108   4.2006   3.0077
 1SW  C24  C  CR16  0  -0.331  -2.3339   2.0943   0.3549
 1SW  C25  C  CR6   0   0.210  -3.5655   2.0514  -0.2928
 1SW  N26  N  NH1   0  -0.782  -4.5360   1.0915  -0.0112
 1SW  C27  C  C     0   0.733  -4.2645  -0.2457   0.1410
 1SW  O28  O  O     0  -0.484  -3.1425  -0.7091   0.0791
 1SW  N29  N  NH1   0  -0.792  -5.3933  -0.9824   0.3733
 1SW  C30  C  CR6   0   0.402  -5.4837  -2.3605   0.5578
 1SW  C31  C  CR16  0  -0.335  -6.6539  -2.8465   1.1498
 1SW  C32  C  CR16  0  -0.229  -6.8373  -4.2019   1.3392
 1SW  C33  C  CR16  0  -0.312  -5.8617  -5.1113   0.9512
 1SW  C34  C  CR6   0  -0.170  -4.7048  -4.6285   0.3616
 1SW  C35  C  CR16  0  -0.339  -4.5051  -3.2664   0.1573
 1SW  C36  C  CT    0   1.048  -3.6194  -5.5580  -0.0867
 1SW  F37  F  F     0  -0.315  -3.3583  -5.4200  -1.3951
 1SW  F38  F  F     0  -0.315  -2.4665  -5.3214   0.5566
 1SW  F39  F  F     0  -0.302  -3.9212  -6.8430   0.1166
 1SW  H1   H  HCR6  0   0.295  -3.2040   4.7952  -2.2710
 1SW  H2   H  HCR6  0   0.290  -0.9888   4.8382  -1.1361
 1SW  H3   H  HCR6  0   0.299  -0.1078   1.5120  -1.4428
 1SW  H4   H  HCR6  0   0.290   1.9329   0.3846  -2.1942
 1SW  H5   H  HNH1  0   0.436   7.1984   1.0648   0.5223
 1SW  H6   H  HCH1  0   0.292   9.0860   0.2014  -0.0223
 1SW  H7   H  HCH2  0   0.264   9.0161  -0.8136  -2.9458
 1SW  H8   H  HCH2  0   0.271  10.4810  -0.2561  -2.0127
 1SW  H9   H  HCH2  0   0.271  10.0553  -2.0542  -0.2939
 1SW  H10  H  HCH2  0   0.265   8.5945  -2.6016  -1.2399
 1SW  H11  H  HCR6  0   0.297  -2.0895   1.3683   1.1163
 1SW  H12  H  HNH1  0   0.416  -5.4963   1.3703  -0.1422
 1SW  H13  H  HNH1  0   0.419  -6.2504  -0.4756   0.5389
 1SW  H14  H  HCR6  0   0.281  -7.4249  -2.1529   1.4637
 1SW  H15  H  HCR6  0   0.272  -7.7497  -4.5563   1.7988
 1SW  H16  H  HCR6  0   0.271  -6.0203  -6.1681   1.1102
 1SW  H17  H  HCR6  0   0.293  -3.6006  -2.9171  -0.3149

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
 1SW  F37  C36  single    1.341  0.020  1.341
 1SW  F38  C36  single    1.341  0.020  1.341
 1SW  C36  F39  single    1.335  0.020  1.335
 1SW  C36  C34  single    1.498  0.020  1.498
 1SW  C33  C34  aromatic  1.385  0.020  1.385
 1SW  C33  C32  aromatic  1.389  0.020  1.389
 1SW  C34  C35  aromatic  1.392  0.020  1.392
 1SW  C32  C31  aromatic  1.381  0.020  1.381
 1SW  C35  C30  aromatic  1.392  0.020  1.392
 1SW  C31  C30  aromatic  1.399  0.020  1.399
 1SW  C30  N29  single    1.393  0.020  1.393
 1SW  N29  C27  single    1.368  0.020  1.368
 1SW  O28  C27  double    1.215  0.020  1.215
 1SW  C27  N26  single    1.373  0.020  1.373
 1SW  N26  C25  single    1.394  0.020  1.394
 1SW  C24  C25  aromatic  1.392  0.020  1.392
 1SW  C24  C5   aromatic  1.384  0.020  1.384
 1SW  C25  C2   aromatic  1.393  0.020  1.393
 1SW  O6   C5   single    1.378  0.020  1.378
 1SW  O6   C7   single    1.348  0.020  1.348
 1SW  C5   C4   aromatic  1.384  0.020  1.384
 1SW  C8   C7   aromatic  1.395  0.020  1.395
 1SW  C8   C9   aromatic  1.383  0.020  1.383
 1SW  C7   C21  aromatic  1.398  0.020  1.398
 1SW  C2   F1   single    1.341  0.020  1.341
 1SW  C2   C3   aromatic  1.378  0.020  1.378
 1SW  C9   C10  aromatic  1.392  0.020  1.392
 1SW  C21  C22  single    1.419  0.020  1.419
 1SW  C21  C20  aromatic  1.394  0.020  1.394
 1SW  C22  N23  triple    1.152  0.020  1.152
 1SW  C10  C20  aromatic  1.399  0.020  1.399
 1SW  C10  N11  aromatic  1.374  0.020  1.374
 1SW  C20  S19  aromatic  1.723  0.020  1.723
 1SW  N11  C12  aromatic  1.280  0.020  1.280
 1SW  C4   C3   aromatic  1.386  0.020  1.386
 1SW  S19  C12  aromatic  1.769  0.020  1.769
 1SW  C12  N13  single    1.367  0.020  1.367
 1SW  O15  C14  double    1.210  0.020  1.210
 1SW  N13  C14  single    1.382  0.020  1.382
 1SW  C18  C17  single    1.481  0.020  1.481
 1SW  C18  C16  single    1.509  0.020  1.509
 1SW  C14  C16  single    1.481  0.020  1.481
 1SW  C17  C16  single    1.509  0.020  1.509
 1SW  C3   H1   single    0.930  0.020  1.080
 1SW  C4   H2   single    0.930  0.020  1.080
 1SW  C8   H3   single    0.930  0.020  1.080
 1SW  C9   H4   single    0.930  0.020  1.080
 1SW  N13  H5   single    0.860  0.020  1.020
 1SW  C16  H6   single    0.970  0.020  1.090
 1SW  C17  H7   single    0.970  0.020  1.090
 1SW  C17  H8   single    0.970  0.020  1.090
 1SW  C18  H9   single    0.970  0.020  1.090
 1SW  C18  H10  single    0.970  0.020  1.090
 1SW  C24  H11  single    0.930  0.020  1.080
 1SW  N26  H12  single    0.860  0.020  1.020
 1SW  N29  H13  single    0.860  0.020  1.020
 1SW  C31  H14  single    0.930  0.020  1.080
 1SW  C32  H15  single    0.930  0.020  1.080
 1SW  C33  H16  single    0.930  0.020  1.080
 1SW  C35  H17  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
 1SW  C25  C2   C3   122.60  3.000
 1SW  C3   C2   F1   119.28  3.000
 1SW  C25  C2   F1   118.12  3.000
 1SW  H1   C3   C4   120.74  3.000
 1SW  H1   C3   C2   119.98  3.000
 1SW  C4   C3   C2   119.28  3.000
 1SW  H2   C4   C5   120.79  3.000
 1SW  H2   C4   C3   120.55  3.000
 1SW  C5   C4   C3   118.65  3.000
 1SW  C24  C5   O6   118.71  3.000
 1SW  O6   C5   C4   119.10  3.000
 1SW  C24  C5   C4   122.12  3.000
 1SW  C7   O6   C5   119.45  3.000
 1SW  C21  C7   C8   120.34  3.000
 1SW  C21  C7   O6   115.22  3.000
 1SW  C8   C7   O6   124.43  3.000
 1SW  H3   C8   C9   119.24  3.000
 1SW  H3   C8   C7   120.36  3.000
 1SW  C9   C8   C7   120.40  3.000
 1SW  H4   C9   C10  119.75  3.000
 1SW  H4   C9   C8   119.87  3.000
 1SW  C10  C9   C8   120.38  3.000
 1SW  C20  C10  N11  115.39  3.000
 1SW  N11  C10  C9   125.75  3.000
 1SW  C20  C10  C9   118.86  3.000
 1SW  C12  N11  C10  110.72  3.000
 1SW  S19  C12  N13  116.80  3.000
 1SW  N13  C12  N11  127.16  3.000
 1SW  S19  C12  N11  116.04  3.000
 1SW  H5   N13  C14  116.55  3.000
 1SW  H5   N13  C12  116.85  3.000
 1SW  C14  N13  C12  126.59  3.000
 1SW  C16  C14  O15  123.95  3.000
 1SW  C16  C14  N13  113.04  3.000
 1SW  O15  C14  N13  123.01  3.000
 1SW  H6   C16  C18  116.53  3.000
 1SW  H6   C16  C17  116.59  3.000
 1SW  C18  C16  C17   58.77  3.000
 1SW  H6   C16  C14  116.83  3.000
 1SW  C17  C16  C14  117.65  3.000
 1SW  C18  C16  C14  117.84  3.000
 1SW  H8   C17  H7   114.93  3.000
 1SW  H8   C17  C18  118.84  3.000
 1SW  H7   C17  C18  118.24  3.000
 1SW  H8   C17  C16  116.27  3.000
 1SW  H7   C17  C16  117.15  3.000
 1SW  C18  C17  C16   60.62  3.000
 1SW  H10  C18  H9   114.94  3.000
 1SW  H10  C18  C17  118.35  3.000
 1SW  H9   C18  C17  118.79  3.000
 1SW  H10  C18  C16  117.23  3.000
 1SW  H9   C18  C16  116.13  3.000
 1SW  C17  C18  C16   60.61  3.000
 1SW  C20  S19  C12   88.06  3.000
 1SW  C21  C20  S19  128.62  3.000
 1SW  S19  C20  C10  109.79  3.000
 1SW  C21  C20  C10  121.59  3.000
 1SW  C22  C21  C20  121.21  3.000
 1SW  C20  C21  C7   118.44  3.000
 1SW  C22  C21  C7   120.35  3.000
 1SW  N23  C22  C21  180.00  3.000
 1SW  H11  C24  C25  120.49  3.000
 1SW  H11  C24  C5   119.96  3.000
 1SW  C25  C24  C5   119.54  3.000
 1SW  N26  C25  C24  122.90  3.000
 1SW  C24  C25  C2   117.78  3.000
 1SW  N26  C25  C2   119.28  3.000
 1SW  H12  N26  C27  118.16  3.000
 1SW  H12  N26  C25  116.51  3.000
 1SW  C27  N26  C25  123.74  3.000
 1SW  N29  C27  O28  124.41  3.000
 1SW  O28  C27  N26  123.24  3.000
 1SW  N29  C27  N26  112.34  3.000
 1SW  H13  N29  C30  114.82  3.000
 1SW  H13  N29  C27  117.27  3.000
 1SW  C30  N29  C27  127.50  3.000
 1SW  C35  C30  C31  118.93  3.000
 1SW  C31  C30  N29  117.00  3.000
 1SW  C35  C30  N29  124.05  3.000
 1SW  H14  C31  C32  119.61  3.000
 1SW  H14  C31  C30  119.70  3.000
 1SW  C32  C31  C30  120.69  3.000
 1SW  H15  C32  C33  119.79  3.000
 1SW  H15  C32  C31  119.48  3.000
 1SW  C33  C32  C31  120.73  3.000
 1SW  H16  C33  C34  121.75  3.000
 1SW  H16  C33  C32  119.74  3.000
 1SW  C34  C33  C32  118.51  3.000
 1SW  C36  C34  C35  117.35  3.000
 1SW  C35  C34  C33  121.56  3.000
 1SW  C36  C34  C33  121.09  3.000
 1SW  H17  C35  C34  120.10  3.000
 1SW  H17  C35  C30  120.31  3.000
 1SW  C34  C35  C30  119.59  3.000
 1SW  F39  C36  F38  106.92  3.000
 1SW  F39  C36  F37  106.95  3.000
 1SW  F38  C36  F37  106.40  3.000
 1SW  F39  C36  C34  112.82  3.000
 1SW  F38  C36  C34  111.71  3.000
 1SW  F37  C36  C34  111.67  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
 1SW  CONST_01  C5   C24  C25  C2      0.00   0.0  0
 1SW  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 1SW  CONST_03  C24  C25  C2   C3      0.00   0.0  0
 1SW  CONST_04  C24  C5   C4   C3      0.00   0.0  0
 1SW  CONST_05  C25  C24  C5   C4      0.00   0.0  0
 1SW  CONST_06  C25  C2   C3   C4      0.00   0.0  0
 1SW  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 1SW  CONST_08  C10  C20  C21  C7      0.00   0.0  0
 1SW  CONST_09  S19  C20  C21  C7    180.00   0.0  0
 1SW  CONST_10  C20  C21  C7   C8      0.00   0.0  0
 1SW  CONST_11  C20  C10  C9   C8      0.00   0.0  0
 1SW  CONST_12  N11  C10  C9   C8    180.00   0.0  0
 1SW  CONST_13  C21  C7   C8   C9      0.00   0.0  0
 1SW  CONST_14  C21  C20  C10  C9      0.00   0.0  0
 1SW  CONST_15  S19  C20  C10  C9    180.00   0.0  0
 1SW  CONST_16  C12  N11  C10  C9    180.00   0.0  0
 1SW  CONST_17  C12  S19  C20  C10     0.00   0.0  0
 1SW  CONST_18  S19  C12  N11  C10     0.00   0.0  0
 1SW  CONST_19  C21  C20  C10  N11   180.00   0.0  0
 1SW  CONST_20  S19  C20  C10  N11     0.00   0.0  0
 1SW  CONST_21  C20  S19  C12  N11     0.00   0.0  0
 1SW  CONST_22  C20  C10  N11  C12     0.00   0.0  0
 1SW  CONST_23  C21  C20  S19  C12   180.00   0.0  0
 1SW  CONST_24  C33  C34  C35  C30     0.00   0.0  0
 1SW  CONST_25  C33  C32  C31  C30     0.00   0.0  0
 1SW  CONST_26  C34  C33  C32  C31     0.00   0.0  0
 1SW  CONST_27  C34  C35  C30  C31     0.00   0.0  0
 1SW  CONST_28  C35  C34  C33  C32     0.00   0.0  0
 1SW  CONST_29  C35  C30  C31  C32     0.00   0.0  0
 1SW  CONST_30  C24  C25  C2   F1    180.00   0.0  0
 1SW  CONST_31  C4   C3   C2   F1    180.00   0.0  0
 1SW  CONST_32  N26  C25  C2   C3    180.00   0.0  0
 1SW  CONST_33  O6   C5   C4   C3    180.00   0.0  0
 1SW  CONST_34  N26  C25  C24  C5    180.00   0.0  0
 1SW  CONST_35  C25  C24  C5   O6    180.00   0.0  0
 1SW  CONST_36  C9   C8   C7   O6    180.00   0.0  0
 1SW  CONST_37  C20  C21  C7   O6    180.00   0.0  0
 1SW  CONST_38  C22  C21  C7   C8    180.00   0.0  0
 1SW  CONST_39  C22  C21  C20  C10   180.00   0.0  0
 1SW  CONST_40  N13  C12  N11  C10   180.00   0.0  0
 1SW  CONST_41  C20  S19  C12  N13   180.00   0.0  0
 1SW  CONST_42  C22  C21  C20  S19     0.00   0.0  0
 1SW  CONST_43  C34  C35  C30  N29   180.00   0.0  0
 1SW  CONST_44  C32  C31  C30  N29   180.00   0.0  0
 1SW  CONST_45  C36  C34  C35  C30   180.00   0.0  0
 1SW  CONST_46  C36  C34  C33  C32   180.00   0.0  0
 1SW  CONST_47  H11  C24  C25  C2    180.00   0.0  0
 1SW  CONST_48  H2   C4   C3   C2    180.00   0.0  0
 1SW  CONST_49  H1   C3   C4   C5    180.00   0.0  0
 1SW  CONST_50  H4   C9   C8   C7    180.00   0.0  0
 1SW  CONST_51  H3   C8   C9   C10   180.00   0.0  0
 1SW  CONST_52  H15  C32  C31  C30   180.00   0.0  0
 1SW  CONST_53  H16  C33  C32  C31   180.00   0.0  0
 1SW  CONST_54  H17  C35  C30  C31   180.00   0.0  0
 1SW  CONST_55  H14  C31  C32  C33   180.00   0.0  0
 1SW  CONST_56  C16  C14  N13  C12   180.00   0.0  0
 1SW  CONST_58  C14  N13  C12  N11     0.00   0.0  0
 1SW  CONST_59  S19  C12  N13  C14   180.00   0.0  0
 1SW  CONST_64  H5   N13  C12  N11   180.00   0.0  0
 1SW  CONST_65  H13  N29  C30  C31     0.00   0.0  0
 1SW  CONST_66  O15  C14  N13  C12     0.00   0.0  0
 1SW  CONST_67  O28  C27  N26  C25     0.00   0.0  0
 1SW  CONST_68  C30  N29  C27  O28     0.00   0.0  0
 1SW  CONST_69  N29  C27  N26  C25   180.00   0.0  0
 1SW  CONST_70  C30  N29  C27  N26   180.00   0.0  0
 1SW  Var_01    C8   C7   O6   C5     -4.72  30.0  2
 1SW  Var_02    C24  C5   O6   C7     91.34  30.0  2
 1SW  Var_03    C17  C18  C16  C14   107.08  30.0  1
 1SW  Var_04    H7   C17  C18  C16  -106.98  30.0  1
 1SW  Var_05    C18  C16  C14  N13   145.16  30.0  3
 1SW  Var_06    F37  C36  C34  C33   122.10  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
 1SW  chir_01  C16  C18  C14  C17  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
 1SW  plan-1  C12  0.020
 1SW  plan-1  N13  0.020
 1SW  plan-1  C14  0.020
 1SW  plan-1  O15  0.020
 1SW  plan-1  C16  0.020
 1SW  plan-1  H5   0.020
 1SW  plan-2  F1   0.020
 1SW  plan-2  C2   0.020
 1SW  plan-2  C3   0.020
 1SW  plan-2  C4   0.020
 1SW  plan-2  C5   0.020
 1SW  plan-2  O6   0.020
 1SW  plan-2  C24  0.020
 1SW  plan-2  C25  0.020
 1SW  plan-2  N26  0.020
 1SW  plan-2  H1   0.020
 1SW  plan-2  H2   0.020
 1SW  plan-2  H11  0.020
 1SW  plan-3  N29  0.020
 1SW  plan-3  C30  0.020
 1SW  plan-3  C31  0.020
 1SW  plan-3  C32  0.020
 1SW  plan-3  C33  0.020
 1SW  plan-3  C34  0.020
 1SW  plan-3  C35  0.020
 1SW  plan-3  C36  0.020
 1SW  plan-3  H14  0.020
 1SW  plan-3  H15  0.020
 1SW  plan-3  H16  0.020
 1SW  plan-3  H17  0.020
 1SW  plan-4  O6   0.020
 1SW  plan-4  C7   0.020
 1SW  plan-4  C8   0.020
 1SW  plan-4  C9   0.020
 1SW  plan-4  C10  0.020
 1SW  plan-4  N11  0.020
 1SW  plan-4  C12  0.020
 1SW  plan-4  N13  0.020
 1SW  plan-4  S19  0.020
 1SW  plan-4  C20  0.020
 1SW  plan-4  C21  0.020
 1SW  plan-4  C22  0.020
 1SW  plan-4  N23  0.020
 1SW  plan-4  H3   0.020
 1SW  plan-4  H4   0.020
 1SW  plan-5  C25  0.020
 1SW  plan-5  N26  0.020
 1SW  plan-5  C27  0.020
 1SW  plan-5  O28  0.020
 1SW  plan-5  N29  0.020
 1SW  plan-5  C30  0.020
 1SW  plan-5  H12  0.020
 1SW  plan-5  H13  0.020

