# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 20:15:21 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}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)Cc5cccc(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
 1SU  1SU  N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide  ligand  57  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_1SU
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
 1SU  C4   C  CR16  0  -0.299  -6.0307  -2.8291   2.3043
 1SU  C5   C  CR16  0  -0.285   3.2713   1.5287   0.5276
 1SU  C6   C  CR16  0  -0.345   2.1711   1.8794  -0.2327
 1SU  C7   C  CR16  0  -0.306   0.0413   3.8108  -2.2115
 1SU  C8   C  CR16  0  -0.404  -0.9740   4.6592  -1.7908
 1SU  C10  C  CR16  0  -0.371  -1.0822   1.9584  -1.1162
 1SU  C13  C  CR6   0  -0.173  -6.6399  -2.0992   1.2942
 1SU  C15  C  CR6   0   0.236  -2.1016   2.8052  -0.6848
 1SU  C17  C  CR6   0   0.384   1.9818   1.3254  -1.4990
 1SU  C20  C  CR5   0   0.304   5.9849  -0.6451  -0.0169
 1SU  C21  C  C     0   0.593   7.8766  -1.1138   1.4765
 1SU  C22  C  C     0   0.570  -3.4800   1.1838   0.5844
 1SU  C24  C  CH2   0  -0.460  10.3184  -1.3640   2.1960
 1SU  C26  C  CH2   0  -0.703  -4.7375   1.1724   1.4378
 1SU  C2   C  CR16  0  -0.228  -5.0029  -2.2495   3.0364
 1SU  C3   C  CR16  0  -0.285  -4.5900  -0.9570   2.7608
 1SU  C9   C  CR16  0  -0.328  -6.2238  -0.7997   1.0182
 1SU  C11  C  CR6   0  -0.061   2.9046   0.4098  -2.0135
 1SU  C12  C  CR6   0   0.169  -5.1976  -0.2188   1.7482
 1SU  C14  C  CR56  0   0.363   4.2047   0.6192   0.0384
 1SU  C16  C  CR6   0   0.318  -0.0368   2.4763  -1.8653
 1SU  C18  C  CR6   0   0.478  -2.0100   4.1524  -1.0441
 1SU  C19  C  CR56  0  -0.234   4.0090   0.0702  -1.2328
 1SU  C23  C  CH2   0  -0.460   9.5631  -2.4479   2.8656
 1SU  C25  C  CH1   0  -0.445   9.1009  -1.9461   1.5200
 1SU  C27  C  CT    0   1.051  -7.7721  -2.6689   0.5000
 1SU  N28  N  NS    0  -0.231   2.5849  -0.6299  -4.3435
 1SU  N29  N  N     0  -0.409   5.3312   0.1921   0.6982
 1SU  N30  N  NH1   0  -0.748  -3.1999   2.4133   0.0723
 1SU  N31  N  NH1   0  -0.741   7.1506  -1.2783   0.3116
 1SU  O32  O  O     0  -0.431   7.5399  -0.3618   2.3622
 1SU  O33  O  O     0  -0.443  -2.7951   0.1987   0.4039
 1SU  O34  O  O2    0  -0.504   0.9416   1.6111  -2.3068
 1SU  F35  F  F     0  -0.312  -2.9871   4.9788  -0.6328
 1SU  F36  F  F     0  -0.316  -8.9331  -2.0592   0.7872
 1SU  F37  F  F     0  -0.314  -7.5827  -2.5165  -0.8188
 1SU  F38  F  F     0  -0.303  -7.9541  -3.9739   0.7199
 1SU  S39  S  S2    0   0.243   5.2947  -1.0162  -1.6028
 1SU  H1   H  HCR6  0   0.273  -6.3421  -3.8389   2.5325
 1SU  H2   H  HCR6  0   0.289   3.4085   1.9624   1.5090
 1SU  H3   H  HCR6  0   0.301   1.4599   2.5868   0.1699
 1SU  H4   H  HCR6  0   0.289   0.8679   4.1886  -2.7974
 1SU  H5   H  HCR6  0   0.296  -0.9566   5.7117  -2.0400
 1SU  H6   H  HCR6  0   0.313  -1.0994   0.9078  -0.8757
 1SU  H7   H  HCH2  0   0.265  10.2318  -0.3601   2.5906
 1SU  H8   H  HCH2  0   0.271  11.2737  -1.5958   1.7450
 1SU  H9   H  HCH2  0   0.315  -4.5123   1.7151   2.3613
 1SU  H10  H  HCH2  0   0.301  -5.5262   1.7388   0.9374
 1SU  H11  H  HCR6  0   0.269  -4.5251  -2.8146   3.8252
 1SU  H12  H  HCR6  0   0.263  -3.7914  -0.5138   3.3430
 1SU  H13  H  HCR6  0   0.271  -6.6980  -0.2249   0.2312
 1SU  H14  H  HCH2  0   0.271   9.9874  -3.4425   2.8840
 1SU  H15  H  HCH2  0   0.264   8.9553  -2.1944   3.7241
 1SU  H16  H  HCH1  0   0.292   9.2800  -2.5965   0.6721
 1SU  H17  H  HNH1  0   0.426  -3.8582   3.1444   0.2970
 1SU  H18  H  HNH1  0   0.436   7.5291  -1.9211  -0.3680
 1SU  C1   C  CSP   0   0.028   2.7129  -0.1552  -3.3012

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
 1SU  F36  C27  single    1.342  0.020  1.342
 1SU  F37  C27  single    1.341  0.020  1.341
 1SU  C27  F38  single    1.336  0.020  1.336
 1SU  C27  C13  single    1.496  0.020  1.496
 1SU  C4   C13  aromatic  1.387  0.020  1.387
 1SU  C4   C2   aromatic  1.389  0.020  1.389
 1SU  C13  C9   aromatic  1.392  0.020  1.392
 1SU  C2   C3   aromatic  1.385  0.020  1.385
 1SU  C9   C12  aromatic  1.387  0.020  1.387
 1SU  C3   C12  aromatic  1.393  0.020  1.393
 1SU  C12  C26  single    1.498  0.020  1.498
 1SU  C26  C22  single    1.520  0.020  1.520
 1SU  O33  C22  double    1.213  0.020  1.213
 1SU  C22  N30  single    1.361  0.020  1.361
 1SU  N30  C15  single    1.390  0.020  1.390
 1SU  C10  C15  aromatic  1.394  0.020  1.394
 1SU  C10  C16  aromatic  1.386  0.020  1.386
 1SU  C15  C18  aromatic  1.397  0.020  1.397
 1SU  O34  C16  single    1.379  0.020  1.379
 1SU  O34  C17  single    1.348  0.020  1.348
 1SU  C16  C7   aromatic  1.381  0.020  1.381
 1SU  C6   C17  aromatic  1.395  0.020  1.395
 1SU  C6   C5   aromatic  1.383  0.020  1.383
 1SU  C18  F35  single    1.344  0.020  1.344
 1SU  C18  C8   aromatic  1.374  0.020  1.374
 1SU  C17  C11  aromatic  1.398  0.020  1.398
 1SU  C5   C14  aromatic  1.392  0.020  1.392
 1SU  C11  C1   single    1.419  0.020  1.419
 1SU  C11  C19  aromatic  1.394  0.020  1.394
 1SU  C14  C19  aromatic  1.398  0.020  1.398
 1SU  C14  N29  aromatic  1.374  0.020  1.374
 1SU  C1   N28  triple    1.153  0.020  1.153
 1SU  C19  S39  aromatic  1.723  0.020  1.723
 1SU  N29  C20  aromatic  1.280  0.020  1.280
 1SU  C7   C8   aromatic  1.388  0.020  1.388
 1SU  C20  S39  aromatic  1.769  0.020  1.769
 1SU  C20  N31  single    1.367  0.020  1.367
 1SU  N31  C21  single    1.382  0.020  1.382
 1SU  O32  C21  double    1.210  0.020  1.210
 1SU  C21  C25  single    1.481  0.020  1.481
 1SU  C23  C24  single    1.481  0.020  1.481
 1SU  C23  C25  single    1.509  0.020  1.509
 1SU  C24  C25  single    1.509  0.020  1.509
 1SU  C4   H1   single    0.930  0.020  1.080
 1SU  C5   H2   single    0.930  0.020  1.080
 1SU  C6   H3   single    0.930  0.020  1.080
 1SU  C7   H4   single    0.930  0.020  1.080
 1SU  C8   H5   single    0.930  0.020  1.080
 1SU  C10  H6   single    0.930  0.020  1.080
 1SU  C24  H7   single    0.970  0.020  1.090
 1SU  C24  H8   single    0.970  0.020  1.090
 1SU  C26  H9   single    0.970  0.020  1.090
 1SU  C26  H10  single    0.970  0.020  1.090
 1SU  C2   H11  single    0.930  0.020  1.080
 1SU  C3   H12  single    0.930  0.020  1.080
 1SU  C9   H13  single    0.930  0.020  1.080
 1SU  C23  H14  single    0.970  0.020  1.090
 1SU  C23  H15  single    0.970  0.020  1.090
 1SU  C25  H16  single    0.970  0.020  1.090
 1SU  N30  H17  single    0.860  0.020  1.020
 1SU  N31  H18  single    0.860  0.020  1.020

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
 1SU  H1   C4   C2   119.46  3.000
 1SU  H1   C4   C13  121.25  3.000
 1SU  C2   C4   C13  119.30  3.000
 1SU  H2   C5   C14  119.72  3.000
 1SU  H2   C5   C6   119.88  3.000
 1SU  C14  C5   C6   120.40  3.000
 1SU  H3   C6   C17  120.58  3.000
 1SU  H3   C6   C5   119.00  3.000
 1SU  C17  C6   C5   120.42  3.000
 1SU  H4   C7   C16  121.11  3.000
 1SU  H4   C7   C8   120.64  3.000
 1SU  C16  C7   C8   118.25  3.000
 1SU  H5   C8   C18  119.75  3.000
 1SU  H5   C8   C7   120.87  3.000
 1SU  C18  C8   C7   119.39  3.000
 1SU  H6   C10  C16  119.78  3.000
 1SU  H6   C10  C15  120.76  3.000
 1SU  C16  C10  C15  119.46  3.000
 1SU  C27  C13  C9   118.46  3.000
 1SU  C9   C13  C4   120.28  3.000
 1SU  C27  C13  C4   121.24  3.000
 1SU  N30  C15  C18  117.61  3.000
 1SU  C18  C15  C10  117.27  3.000
 1SU  N30  C15  C10  125.11  3.000
 1SU  O34  C17  C11  115.32  3.000
 1SU  C11  C17  C6   120.30  3.000
 1SU  O34  C17  C6   124.37  3.000
 1SU  S39  C20  N31  116.81  3.000
 1SU  N31  C20  N29  127.17  3.000
 1SU  S39  C20  N29  116.02  3.000
 1SU  O32  C21  N31  123.01  3.000
 1SU  O32  C21  C25  123.92  3.000
 1SU  N31  C21  C25  113.08  3.000
 1SU  O33  C22  N30  124.15  3.000
 1SU  N30  C22  C26  112.85  3.000
 1SU  O33  C22  C26  122.99  3.000
 1SU  H8   C24  H7   114.94  3.000
 1SU  H8   C24  C25  116.30  3.000
 1SU  H7   C24  C25  117.16  3.000
 1SU  H8   C24  C23  118.82  3.000
 1SU  H7   C24  C23  118.25  3.000
 1SU  C25  C24  C23   60.58  3.000
 1SU  H10  C26  H9   106.14  3.000
 1SU  H10  C26  C12  110.78  3.000
 1SU  H9   C26  C12  110.42  3.000
 1SU  H10  C26  C22  109.66  3.000
 1SU  H9   C26  C22  107.44  3.000
 1SU  C12  C26  C22  112.18  3.000
 1SU  H11  C2   C3   120.08  3.000
 1SU  H11  C2   C4   119.56  3.000
 1SU  C3   C2   C4   120.36  3.000
 1SU  H12  C3   C12  119.71  3.000
 1SU  H12  C3   C2   119.66  3.000
 1SU  C12  C3   C2   120.63  3.000
 1SU  H13  C9   C12  118.93  3.000
 1SU  H13  C9   C13  120.54  3.000
 1SU  C12  C9   C13  120.52  3.000
 1SU  C19  C11  C1   121.20  3.000
 1SU  C19  C11  C17  118.44  3.000
 1SU  C1   C11  C17  120.36  3.000
 1SU  C9   C12  C3   118.91  3.000
 1SU  C3   C12  C26  120.60  3.000
 1SU  C9   C12  C26  120.48  3.000
 1SU  N29  C14  C19  115.43  3.000
 1SU  N29  C14  C5   125.75  3.000
 1SU  C19  C14  C5   118.83  3.000
 1SU  O34  C16  C10  118.28  3.000
 1SU  O34  C16  C7   119.08  3.000
 1SU  C10  C16  C7   122.62  3.000
 1SU  F35  C18  C15  117.80  3.000
 1SU  F35  C18  C8   119.19  3.000
 1SU  C15  C18  C8   123.01  3.000
 1SU  S39  C19  C14  109.77  3.000
 1SU  S39  C19  C11  128.62  3.000
 1SU  C14  C19  C11  121.61  3.000
 1SU  H15  C23  H14  114.98  3.000
 1SU  H15  C23  C25  117.24  3.000
 1SU  H14  C23  C25  116.18  3.000
 1SU  H15  C23  C24  118.28  3.000
 1SU  H14  C23  C24  118.73  3.000
 1SU  C25  C23  C24   60.64  3.000
 1SU  H16  C25  C23  116.60  3.000
 1SU  H16  C25  C24  116.66  3.000
 1SU  C23  C25  C24   58.78  3.000
 1SU  H16  C25  C21  116.80  3.000
 1SU  C24  C25  C21  117.59  3.000
 1SU  C23  C25  C21  117.80  3.000
 1SU  F38  C27  F37  106.99  3.000
 1SU  F38  C27  F36  106.90  3.000
 1SU  F37  C27  F36  106.32  3.000
 1SU  F38  C27  C13  112.82  3.000
 1SU  F37  C27  C13  111.84  3.000
 1SU  F36  C27  C13  111.59  3.000
 1SU  C14  N29  C20  110.71  3.000
 1SU  H17  N30  C22  115.87  3.000
 1SU  H17  N30  C15  115.62  3.000
 1SU  C22  N30  C15  128.47  3.000
 1SU  H18  N31  C21  116.51  3.000
 1SU  H18  N31  C20  116.95  3.000
 1SU  C21  N31  C20  126.54  3.000
 1SU  C16  O34  C17  119.27  3.000
 1SU  C19  S39  C20   88.07  3.000
 1SU  N28  C1   C11  180.00  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
 1SU  CONST_01  C12  C9   C13  C4      0.00   0.0  0
 1SU  CONST_02  C12  C3   C2   C4      0.00   0.0  0
 1SU  CONST_03  C11  C17  C6   C5      0.00   0.0  0
 1SU  CONST_04  C11  C19  C14  C5      0.00   0.0  0
 1SU  CONST_05  S39  C19  C14  C5    180.00   0.0  0
 1SU  CONST_06  C20  N29  C14  C5    180.00   0.0  0
 1SU  CONST_07  C19  C11  C17  C6      0.00   0.0  0
 1SU  CONST_08  C19  C14  C5   C6      0.00   0.0  0
 1SU  CONST_09  N29  C14  C5   C6    180.00   0.0  0
 1SU  CONST_10  C15  C10  C16  C7      0.00   0.0  0
 1SU  CONST_11  C15  C18  C8   C7      0.00   0.0  0
 1SU  CONST_12  C10  C15  C18  C8      0.00   0.0  0
 1SU  CONST_13  C10  C16  C7   C8      0.00   0.0  0
 1SU  CONST_14  C3   C2   C4   C13     0.00   0.0  0
 1SU  CONST_15  C3   C12  C9   C13     0.00   0.0  0
 1SU  CONST_16  C14  C5   C6   C17     0.00   0.0  0
 1SU  CONST_17  C14  C19  C11  C17     0.00   0.0  0
 1SU  CONST_18  S39  C19  C11  C17   180.00   0.0  0
 1SU  CONST_19  C19  C14  N29  C20     0.00   0.0  0
 1SU  CONST_20  C11  C19  S39  C20   180.00   0.0  0
 1SU  CONST_21  C14  C19  S39  C20     0.00   0.0  0
 1SU  CONST_22  C9   C13  C4   C2      0.00   0.0  0
 1SU  CONST_23  C9   C12  C3   C2      0.00   0.0  0
 1SU  CONST_24  N29  C14  C19  C11   180.00   0.0  0
 1SU  CONST_25  S39  C20  N29  C14     0.00   0.0  0
 1SU  CONST_26  C18  C15  C10  C16     0.00   0.0  0
 1SU  CONST_27  C18  C8   C7   C16     0.00   0.0  0
 1SU  CONST_28  N29  C20  S39  C19     0.00   0.0  0
 1SU  CONST_29  S39  C19  C14  N29     0.00   0.0  0
 1SU  CONST_30  O34  C17  C6   C5    180.00   0.0  0
 1SU  CONST_31  C1   C11  C17  C6    180.00   0.0  0
 1SU  CONST_32  F35  C18  C8   C7    180.00   0.0  0
 1SU  CONST_33  N30  C15  C18  C8    180.00   0.0  0
 1SU  CONST_34  O34  C16  C7   C8    180.00   0.0  0
 1SU  CONST_35  F35  C18  C15  C10   180.00   0.0  0
 1SU  CONST_36  C26  C12  C9   C13   180.00   0.0  0
 1SU  CONST_37  O34  C16  C10  C15   180.00   0.0  0
 1SU  CONST_38  C2   C3   C12  C26   180.00   0.0  0
 1SU  CONST_39  C14  C19  C11  C1    180.00   0.0  0
 1SU  CONST_40  S39  C19  C11  C1      0.00   0.0  0
 1SU  CONST_41  C27  C13  C4   C2    180.00   0.0  0
 1SU  CONST_42  C27  C13  C9   C12   180.00   0.0  0
 1SU  CONST_43  N31  C20  N29  C14   180.00   0.0  0
 1SU  CONST_44  N30  C15  C10  C16   180.00   0.0  0
 1SU  CONST_45  O34  C17  C11  C19   180.00   0.0  0
 1SU  CONST_46  N31  C20  S39  C19   180.00   0.0  0
 1SU  CONST_47  H13  C9   C13  C4    180.00   0.0  0
 1SU  CONST_48  H12  C3   C2   C4    180.00   0.0  0
 1SU  CONST_49  H6   C10  C16  C7    180.00   0.0  0
 1SU  CONST_50  H4   C7   C16  C10   180.00   0.0  0
 1SU  CONST_51  H11  C2   C4   C13   180.00   0.0  0
 1SU  CONST_52  H5   C8   C18  C15   180.00   0.0  0
 1SU  CONST_53  H2   C5   C6   C17   180.00   0.0  0
 1SU  CONST_54  H1   C4   C2   C3    180.00   0.0  0
 1SU  CONST_55  H3   C6   C17  C11   180.00   0.0  0
 1SU  CONST_56  C25  C21  N31  C20   180.00   0.0  0
 1SU  CONST_57  C22  N30  C15  C10     0.00   0.0  0
 1SU  CONST_58  N29  C20  N31  C21     0.00   0.0  0
 1SU  CONST_59  S39  C20  N31  C21   180.00   0.0  0
 1SU  CONST_60  C18  C15  N30  C22   180.00   0.0  0
 1SU  CONST_61  H17  N30  C15  C10   180.00   0.0  0
 1SU  CONST_62  H18  N31  C20  N29   180.00   0.0  0
 1SU  CONST_63  C26  C22  N30  C15   180.00   0.0  0
 1SU  CONST_64  O33  C22  N30  C15     0.00   0.0  0
 1SU  CONST_65  O32  C21  N31  C20     0.00   0.0  0
 1SU  Var_01    C24  C23  C25  C21  -107.02  30.0  1
 1SU  Var_02    F36  C27  C13  C4    110.02  30.0  2
 1SU  Var_03    C9   C12  C26  C22   -99.26  30.0  2
 1SU  Var_04    N31  C21  C25  C24   144.69  30.0  1
 1SU  Var_05    O33  C22  C26  C12   -13.42  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
 1SU  chir_01  C25  C21  C23  C24  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
 1SU  plan-1  C4   0.020
 1SU  plan-1  C13  0.020
 1SU  plan-1  C26  0.020
 1SU  plan-1  C2   0.020
 1SU  plan-1  C3   0.020
 1SU  plan-1  C9   0.020
 1SU  plan-1  C12  0.020
 1SU  plan-1  C27  0.020
 1SU  plan-1  H1   0.020
 1SU  plan-1  H11  0.020
 1SU  plan-1  H12  0.020
 1SU  plan-1  H13  0.020
 1SU  plan-2  C7   0.020
 1SU  plan-2  C8   0.020
 1SU  plan-2  C10  0.020
 1SU  plan-2  C15  0.020
 1SU  plan-2  C16  0.020
 1SU  plan-2  C18  0.020
 1SU  plan-2  N30  0.020
 1SU  plan-2  O34  0.020
 1SU  plan-2  F35  0.020
 1SU  plan-2  H4   0.020
 1SU  plan-2  H5   0.020
 1SU  plan-2  H6   0.020
 1SU  plan-3  C5   0.020
 1SU  plan-3  C6   0.020
 1SU  plan-3  C17  0.020
 1SU  plan-3  C20  0.020
 1SU  plan-3  C11  0.020
 1SU  plan-3  C14  0.020
 1SU  plan-3  C19  0.020
 1SU  plan-3  N28  0.020
 1SU  plan-3  N29  0.020
 1SU  plan-3  N31  0.020
 1SU  plan-3  O34  0.020
 1SU  plan-3  S39  0.020
 1SU  plan-3  H2   0.020
 1SU  plan-3  H3   0.020
 1SU  plan-3  C1   0.020
 1SU  plan-4  C15  0.020
 1SU  plan-4  C22  0.020
 1SU  plan-4  C26  0.020
 1SU  plan-4  N30  0.020
 1SU  plan-4  O33  0.020
 1SU  plan-4  H17  0.020
 1SU  plan-5  C20  0.020
 1SU  plan-5  C21  0.020
 1SU  plan-5  C25  0.020
 1SU  plan-5  N31  0.020
 1SU  plan-5  O32  0.020
 1SU  plan-5  H18  0.020

