# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 02:55:52 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: 5'-O-({[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4-yl]carbonyl}sulfamoyl)adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4csc(n4)c5sc6cc(O)ccc6n5)[C@@H](O)[C@H]3O
#
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
 SLU  SLU  5'-O-({[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4-yl]carbonyl}sulfamoyl)adenosine  ligand  58  40  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SLU
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
 SLU  O39   O  O     0  -0.405   1.9819  -3.1414  -2.1910
 SLU  C16   C  C     0   0.564   1.1032  -2.5969  -1.5704
 SLU  C14   C  CR5   0   0.241   0.6445  -1.2195  -1.8443
 SLU  N15   N  N     0  -0.391  -0.4376  -0.7111  -1.2016
 SLU  C13   C  CR15  0  -0.493   1.2392  -0.3946  -2.7535
 SLU  S12   S  S2    0   0.323   0.4048   1.0821  -2.8087
 SLU  C11   C  CR5   0   0.010  -0.6973   0.4913  -1.6092
 SLU  C8    C  CR5   0  -0.018  -1.8213   1.2861  -1.1465
 SLU  S9    S  S2    0   0.249  -2.2109   2.8087  -1.9186
 SLU  C4    C  CR56  0  -0.209  -3.5336   2.9794  -0.8240
 SLU  C5    C  CR16  0  -0.370  -4.4443   4.0196  -0.7331
 SLU  C6    C  CR6   0   0.368  -5.4277   3.9285   0.2436
 SLU  O10   O  OH1   0  -0.624  -6.3109   4.9365   0.3257
 SLU  C3    C  CR56  0   0.323  -3.5744   1.8608   0.0279
 SLU  N7    N  N     0  -0.359  -2.5964   0.9288  -0.1851
 SLU  C2    C  CR16  0  -0.297  -4.5715   1.7936   1.0028
 SLU  C1    C  CR16  0  -0.381  -5.4852   2.8187   1.1057
 SLU  N40   N  NC1   0  -0.851   0.4104  -3.2003  -0.5436
 SLU  S17   S  S     0   1.619   0.7780  -4.7024   0.0546
 SLU  O18   O  OS    0  -0.627  -0.1106  -4.8784   1.1755
 SLU  O19   O  OS    0  -0.609   0.8444  -5.6689  -1.0038
 SLU  O20   O  OC2   0  -0.566   2.2764  -4.5572   0.5486
 SLU  C21   C  CH2   0  -0.213   2.5941  -3.7360   1.6944
 SLU  C22   C  CR15  0   0.029   3.5359  -2.6336   1.2858
 SLU  C23   C  CR15  0  -0.038   3.9795  -1.7764   2.4703
 SLU  O27   O  OH1   0  -0.652   5.0732  -2.3625   3.1111
 SLU  C24   C  CR15  0  -0.043   4.3012  -0.4443   1.7784
 SLU  O28   O  OH1   0  -0.661   5.5630  -0.4905   1.1738
 SLU  C25   C  CR15  0   0.171   3.2585  -0.4064   0.6565
 SLU  O26   O  O     0  -0.500   2.8763  -1.7331   0.4134
 SLU  N35   N  NR5   0  -0.531   2.0788   0.3653   0.9812
 SLU  C32   C  CR56  0   0.489   1.8003   1.6170   0.5125
 SLU  N31   N  N     0  -0.453   2.5111   2.3534  -0.3368
 SLU  C30   C  CR16  0   0.036   1.9236   3.5111  -0.5868
 SLU  N29   N  N     0  -0.467   0.7800   3.9806  -0.0953
 SLU  C33   C  CR56  0   0.009   0.6006   1.9695   1.1101
 SLU  C34   C  CR6   0   0.460   0.0850   3.2331   0.7689
 SLU  N38   N  NH2   0  -0.814  -1.0545   3.7046   1.2747
 SLU  N37   N  N     0  -0.435   0.1469   0.9656   1.9225
 SLU  C36   C  CR15  0   0.108   1.0458   0.0338   1.8180
 SLU  H13   H  HCR5  0   0.335   2.1026  -0.5818  -3.3722
 SLU  H5    H  HCR6  0   0.286  -4.4025   4.8757  -1.3937
 SLU  H10   H  HOH1  0   0.480  -6.9511   4.7758   1.0284
 SLU  H2    H  HCR6  0   0.277  -4.6187   0.9436   1.6705
 SLU  H1    H  HCR6  0   0.284  -6.2591   2.7693   1.8622
 SLU  H40   H  HNC1  0   0.454  -0.3273  -2.6835  -0.0744
 SLU  H211  H  HCH2  0   0.290   3.0812  -4.3884   2.4185
 SLU  H212  H  HCH2  0   0.255   1.6907  -3.3346   2.1596
 SLU  H22   H  HCR5  0   0.268   4.4164  -3.0637   0.7929
 SLU  H23   H  HCR5  0   0.249   3.1419  -1.6294   3.1652
 SLU  H27   H  HOH1  0   0.473   5.1296  -2.0226   4.0100
 SLU  H24   H  HCR5  0   0.266   4.1991   0.4132   2.4539
 SLU  H28   H  HOH1  0   0.454   6.1688  -0.9280   1.7847
 SLU  H25   H  HCR5  0   0.284   3.6823   0.0503  -0.2422
 SLU  H30   H  HCR6  0   0.254   2.4376   4.1678  -1.2802
 SLU  H381  H  HNH2  0   0.402  -1.4141   4.5946   0.9760
 SLU  H382  H  HNH2  0   0.410  -1.6140   3.1478   1.8962
 SLU  H36   H  HCR5  0   0.286   1.0005  -0.9161   2.3288

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
 SLU  O39  C16   double    1.206  0.020  1.206
 SLU  C16  C14   single    1.477  0.020  1.477
 SLU  C16  N40   single    1.378  0.020  1.378
 SLU  C14  N15   aromatic  1.357  0.020  1.357
 SLU  C14  C13   aromatic  1.364  0.020  1.364
 SLU  N15  C11   aromatic  1.296  0.020  1.296
 SLU  C13  S12   aromatic  1.697  0.020  1.697
 SLU  C13  H13   single    0.930  0.020  1.080
 SLU  S12  C11   aromatic  1.733  0.020  1.733
 SLU  C11  C8    single    1.452  0.020  1.452
 SLU  C8   S9    aromatic  1.751  0.020  1.751
 SLU  C8   N7    aromatic  1.286  0.020  1.286
 SLU  S9   C4    aromatic  1.725  0.020  1.725
 SLU  C4   C5    aromatic  1.386  0.020  1.386
 SLU  C4   C3    aromatic  1.407  0.020  1.407
 SLU  C5   C6    aromatic  1.389  0.020  1.389
 SLU  C5   H5    single    0.930  0.020  1.080
 SLU  C6   O10   single    1.343  0.020  1.343
 SLU  C6   C1    aromatic  1.406  0.020  1.406
 SLU  O10  H10   single    0.850  0.020  0.980
 SLU  C3   N7    aromatic  1.368  0.020  1.368
 SLU  C3   C2    aromatic  1.396  0.020  1.396
 SLU  C2   C1    aromatic  1.377  0.020  1.377
 SLU  C2   H2    single    0.930  0.020  1.080
 SLU  C1   H1    single    0.930  0.020  1.080
 SLU  N40  S17   single    1.658  0.020  1.658
 SLU  N40  H40   single    0.860  0.020  1.020
 SLU  S17  O18   deloc     1.441  0.020  1.441
 SLU  S17  O19   deloc     1.435  0.020  1.435
 SLU  S17  O20   single    1.584  0.020  1.584
 SLU  O20  C21   single    1.445  0.020  1.445
 SLU  C21  C22   single    1.506  0.020  1.506
 SLU  C21  H211  single    0.970  0.020  1.090
 SLU  C21  H212  single    0.970  0.020  1.090
 SLU  C22  C23   single    1.528  0.020  1.528
 SLU  C22  O26   single    1.417  0.020  1.417
 SLU  C22  H22   single    0.970  0.020  1.090
 SLU  C23  O27   single    1.397  0.020  1.397
 SLU  C23  C24   single    1.535  0.020  1.535
 SLU  C23  H23   single    0.970  0.020  1.090
 SLU  O27  H27   single    0.850  0.020  0.980
 SLU  C24  O28   single    1.400  0.020  1.400
 SLU  C24  C25   single    1.532  0.020  1.532
 SLU  C24  H24   single    0.970  0.020  1.090
 SLU  O28  H28   single    0.850  0.020  0.980
 SLU  C25  O26   single    1.402  0.020  1.402
 SLU  C25  N35   single    1.447  0.020  1.447
 SLU  C25  H25   single    0.970  0.020  1.090
 SLU  N35  C32   aromatic  1.365  0.020  1.365
 SLU  N35  C36   aromatic  1.370  0.020  1.370
 SLU  C32  N31   aromatic  1.330  0.020  1.330
 SLU  C32  C33   aromatic  1.386  0.020  1.386
 SLU  N31  C30   aromatic  1.322  0.020  1.322
 SLU  C30  N29   aromatic  1.330  0.020  1.330
 SLU  C30  H30   single    0.930  0.020  1.080
 SLU  N29  C34   aromatic  1.337  0.020  1.337
 SLU  C33  C34   aromatic  1.407  0.020  1.407
 SLU  C33  N37   aromatic  1.369  0.020  1.369
 SLU  C34  N38   single    1.333  0.020  1.333
 SLU  N38  H381  single    0.860  0.020  1.020
 SLU  N38  H382  single    0.860  0.020  1.020
 SLU  N37  C36   aromatic  1.299  0.020  1.299
 SLU  C36  H36   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
 SLU  N40   C16  C14   112.98  3.000
 SLU  N40   C16  O39   123.52  3.000
 SLU  C14   C16  O39   123.50  3.000
 SLU  C13   C14  N15   115.89  3.000
 SLU  C13   C14  C16   123.50  3.000
 SLU  N15   C14  C16   120.59  3.000
 SLU  C11   N15  C14   111.00  3.000
 SLU  H13   C13  S12   121.74  3.000
 SLU  H13   C13  C14   128.78  3.000
 SLU  S12   C13  C14   109.48  3.000
 SLU  C11   S12  C13    89.63  3.000
 SLU  C8    C11  S12   121.75  3.000
 SLU  C8    C11  N15   124.24  3.000
 SLU  S12   C11  N15   113.99  3.000
 SLU  N7    C8   S9    115.93  3.000
 SLU  N7    C8   C11   123.56  3.000
 SLU  S9    C8   C11   120.50  3.000
 SLU  C4    S9   C8     88.67  3.000
 SLU  C3    C4   C5    122.56  3.000
 SLU  C3    C4   S9    109.14  3.000
 SLU  C5    C4   S9    128.30  3.000
 SLU  H5    C5   C6    120.57  3.000
 SLU  H5    C5   C4    121.90  3.000
 SLU  C6    C5   C4    117.53  3.000
 SLU  C1    C6   O10   121.87  3.000
 SLU  C1    C6   C5    120.78  3.000
 SLU  O10   C6   C5    117.35  3.000
 SLU  H10   O10  C6    110.87  3.000
 SLU  C2    C3   N7    125.92  3.000
 SLU  C2    C3   C4    118.81  3.000
 SLU  N7    C3   C4    115.27  3.000
 SLU  C3    N7   C8    110.99  3.000
 SLU  H2    C2   C1    120.64  3.000
 SLU  H2    C2   C3    120.00  3.000
 SLU  C1    C2   C3    119.36  3.000
 SLU  H1    C1   C2    119.49  3.000
 SLU  H1    C1   C6    119.55  3.000
 SLU  C2    C1   C6    120.96  3.000
 SLU  H40   N40  S17   117.09  3.000
 SLU  H40   N40  C16   119.12  3.000
 SLU  S17   N40  C16   123.65  3.000
 SLU  O20   S17  O19   104.35  3.000
 SLU  O20   S17  O18   110.59  3.000
 SLU  O19   S17  O18   121.33  3.000
 SLU  O20   S17  N40   103.84  3.000
 SLU  O19   S17  N40   110.76  3.000
 SLU  O18   S17  N40   104.75  3.000
 SLU  C21   O20  S17   120.48  3.000
 SLU  H212  C21  H211  107.86  3.000
 SLU  H212  C21  C22   111.32  3.000
 SLU  H211  C21  C22   109.81  3.000
 SLU  H212  C21  O20   111.38  3.000
 SLU  H211  C21  O20   106.56  3.000
 SLU  C22   C21  O20   109.77  3.000
 SLU  H22   C22  O26   110.26  3.000
 SLU  H22   C22  C23   109.59  3.000
 SLU  O26   C22  C23   104.83  3.000
 SLU  H22   C22  C21   109.68  3.000
 SLU  O26   C22  C21   109.94  3.000
 SLU  C23   C22  C21   112.44  3.000
 SLU  H23   C23  C24   109.20  3.000
 SLU  H23   C23  O27   111.29  3.000
 SLU  C24   C23  O27   114.00  3.000
 SLU  H23   C23  C22   110.13  3.000
 SLU  C24   C23  C22   101.43  3.000
 SLU  O27   C23  C22   110.34  3.000
 SLU  H27   O27  C23   109.03  3.000
 SLU  H24   C24  C25   111.62  3.000
 SLU  H24   C24  O28   112.08  3.000
 SLU  C25   C24  O28   107.34  3.000
 SLU  H24   C24  C23   112.42  3.000
 SLU  C25   C24  C23   102.06  3.000
 SLU  O28   C24  C23   110.79  3.000
 SLU  H28   O28  C24   107.90  3.000
 SLU  H25   C25  N35   106.13  3.000
 SLU  H25   C25  O26   111.00  3.000
 SLU  N35   C25  O26   108.75  3.000
 SLU  H25   C25  C24   110.39  3.000
 SLU  N35   C25  C24   113.82  3.000
 SLU  O26   C25  C24   106.80  3.000
 SLU  C25   O26  C22   111.58  3.000
 SLU  C36   N35  C32   106.12  3.000
 SLU  C36   N35  C25   128.53  3.000
 SLU  C32   N35  C25   125.33  3.000
 SLU  C33   C32  N31   126.67  3.000
 SLU  C33   C32  N35   105.17  3.000
 SLU  N31   C32  N35   128.16  3.000
 SLU  C30   N31  C32   111.60  3.000
 SLU  H30   C30  N29   115.46  3.000
 SLU  H30   C30  N31   116.14  3.000
 SLU  N29   C30  N31   128.40  3.000
 SLU  C34   N29  C30   119.22  3.000
 SLU  N37   C33  C34   132.94  3.000
 SLU  N37   C33  C32   110.87  3.000
 SLU  C34   C33  C32   116.18  3.000
 SLU  N38   C34  C33   122.62  3.000
 SLU  N38   C34  N29   119.46  3.000
 SLU  C33   C34  N29   117.92  3.000
 SLU  H382  N38  H381  118.38  3.000
 SLU  H382  N38  C34   120.98  3.000
 SLU  H381  N38  C34   120.41  3.000
 SLU  C36   N37  C33   104.42  3.000
 SLU  H36   C36  N37   124.34  3.000
 SLU  H36   C36  N35   122.25  3.000
 SLU  N37   C36  N35   113.41  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
 SLU  CONST_01  S12   C11  N15  C14     0.00   0.0  0
 SLU  CONST_02  C8    C11  N15  C14   180.00   0.0  0
 SLU  CONST_03  C11   S12  C13  C14     0.00   0.0  0
 SLU  CONST_04  S12   C13  C14  N15     0.00   0.0  0
 SLU  CONST_05  C13   S12  C11  N15     0.00   0.0  0
 SLU  CONST_06  S9    C8   C11  N15   180.00   0.0  0
 SLU  CONST_07  N7    C8   C11  N15     0.00   0.0  0
 SLU  CONST_08  C11   N15  C14  C13     0.00   0.0  0
 SLU  CONST_09  C8    C11  S12  C13   180.00   0.0  0
 SLU  CONST_10  S9    C8   C11  S12     0.00   0.0  0
 SLU  CONST_11  N7    C8   C11  S12   180.00   0.0  0
 SLU  CONST_12  C4    S9   C8   C11   180.00   0.0  0
 SLU  CONST_13  C3    N7   C8   C11   180.00   0.0  0
 SLU  CONST_14  C5    C4   S9   C8    180.00   0.0  0
 SLU  CONST_15  C3    C4   S9   C8      0.00   0.0  0
 SLU  CONST_16  C4    C3   N7   C8      0.00   0.0  0
 SLU  CONST_17  C2    C3   N7   C8    180.00   0.0  0
 SLU  CONST_18  C3    N7   C8   S9      0.00   0.0  0
 SLU  CONST_19  C6    C5   C4   S9    180.00   0.0  0
 SLU  CONST_20  N7    C3   C4   S9      0.00   0.0  0
 SLU  CONST_21  C2    C3   C4   S9    180.00   0.0  0
 SLU  CONST_22  N7    C8   S9   C4      0.00   0.0  0
 SLU  CONST_23  C1    C6   C5   C4      0.00   0.0  0
 SLU  CONST_24  C1    C2   C3   C4      0.00   0.0  0
 SLU  CONST_25  N7    C3   C4   C5    180.00   0.0  0
 SLU  CONST_26  C2    C3   C4   C5      0.00   0.0  0
 SLU  CONST_27  C2    C1   C6   C5      0.00   0.0  0
 SLU  CONST_28  C3    C4   C5   C6      0.00   0.0  0
 SLU  CONST_29  C3    C2   C1   C6      0.00   0.0  0
 SLU  CONST_30  C1    C2   C3   N7    180.00   0.0  0
 SLU  CONST_31  C30   N31  C32  N35   180.00   0.0  0
 SLU  CONST_32  C34   C33  C32  N35   180.00   0.0  0
 SLU  CONST_33  N37   C33  C32  N35     0.00   0.0  0
 SLU  CONST_34  C33   N37  C36  N35     0.00   0.0  0
 SLU  CONST_35  N37   C36  N35  C32     0.00   0.0  0
 SLU  CONST_36  N29   C30  N31  C32     0.00   0.0  0
 SLU  CONST_37  N29   C34  C33  C32     0.00   0.0  0
 SLU  CONST_38  C36   N37  C33  C32     0.00   0.0  0
 SLU  CONST_39  C36   N35  C32  N31   180.00   0.0  0
 SLU  CONST_40  C34   C33  C32  N31     0.00   0.0  0
 SLU  CONST_41  N37   C33  C32  N31   180.00   0.0  0
 SLU  CONST_42  C34   N29  C30  N31     0.00   0.0  0
 SLU  CONST_43  C33   C32  N31  C30     0.00   0.0  0
 SLU  CONST_44  C33   C34  N29  C30     0.00   0.0  0
 SLU  CONST_45  N37   C33  C34  N29   180.00   0.0  0
 SLU  CONST_46  C36   N35  C32  C33     0.00   0.0  0
 SLU  CONST_47  C36   N37  C33  C34   180.00   0.0  0
 SLU  CONST_48  N31   C32  N35  C25     0.00   0.0  0
 SLU  CONST_49  C33   C32  N35  C25   180.00   0.0  0
 SLU  CONST_50  N37   C36  N35  C25   180.00   0.0  0
 SLU  CONST_51  C11   N15  C14  C16   180.00   0.0  0
 SLU  CONST_52  S12   C13  C14  C16   180.00   0.0  0
 SLU  CONST_53  O10   C6   C5   C4    180.00   0.0  0
 SLU  CONST_54  C2    C1   C6   O10   180.00   0.0  0
 SLU  CONST_55  N38   C34  C33  C32   180.00   0.0  0
 SLU  CONST_56  N38   C34  N29  C30   180.00   0.0  0
 SLU  CONST_57  N37   C33  C34  N38     0.00   0.0  0
 SLU  CONST_58  H13   C13  C14  N15   180.00   0.0  0
 SLU  CONST_59  H5    C5   C4   S9      0.00   0.0  0
 SLU  CONST_60  H2    C2   C3   C4    180.00   0.0  0
 SLU  CONST_61  H1    C1   C6   C5    180.00   0.0  0
 SLU  CONST_62  H36   C36  N35  C25     0.00   0.0  0
 SLU  CONST_63  H30   C30  N31  C32   180.00   0.0  0
 SLU  CONST_64  H381  N38  C34  N29     0.00   0.0  0
 SLU  CONST_65  H382  N38  C34  N29   180.00   0.0  0
 SLU  CONST_66  S17   N40  C16  C14   180.00   0.0  0
 SLU  CONST_67  H40   N40  C16  C14     0.00   0.0  0
 SLU  CONST_68  S17   N40  C16  O39     0.00   0.0  0
 SLU  Var_01    N15   C14  C16  O39   173.32  30.0  2
 SLU  Var_02    C22   C21  O20  S17  -119.73  30.0  3
 SLU  Var_03    O18   S17  N40  C16   175.11  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
 SLU  chir_01  C22  C21  C23  O26  positiv
 SLU  chir_02  C23  O27  C24  C22  negativ
 SLU  chir_03  C24  O28  C25  C23  negativ
 SLU  chir_04  C25  O26  N35  C24  negativ

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
 SLU  plan-1  C16   0.020
 SLU  plan-1  C14   0.020
 SLU  plan-1  N15   0.020
 SLU  plan-1  C13   0.020
 SLU  plan-1  S12   0.020
 SLU  plan-1  C11   0.020
 SLU  plan-1  C8    0.020
 SLU  plan-1  H13   0.020
 SLU  plan-2  C11   0.020
 SLU  plan-2  C8    0.020
 SLU  plan-2  S9    0.020
 SLU  plan-2  C4    0.020
 SLU  plan-2  C5    0.020
 SLU  plan-2  C6    0.020
 SLU  plan-2  O10   0.020
 SLU  plan-2  C3    0.020
 SLU  plan-2  N7    0.020
 SLU  plan-2  C2    0.020
 SLU  plan-2  C1    0.020
 SLU  plan-2  H5    0.020
 SLU  plan-2  H2    0.020
 SLU  plan-2  H1    0.020
 SLU  plan-3  C25   0.020
 SLU  plan-3  N35   0.020
 SLU  plan-3  C32   0.020
 SLU  plan-3  N31   0.020
 SLU  plan-3  C30   0.020
 SLU  plan-3  N29   0.020
 SLU  plan-3  C33   0.020
 SLU  plan-3  C34   0.020
 SLU  plan-3  N38   0.020
 SLU  plan-3  N37   0.020
 SLU  plan-3  C36   0.020
 SLU  plan-3  H30   0.020
 SLU  plan-3  H36   0.020
 SLU  plan-4  C34   0.020
 SLU  plan-4  N38   0.020
 SLU  plan-4  H381  0.020
 SLU  plan-4  H382  0.020
 SLU  plan-5  O39   0.020
 SLU  plan-5  C16   0.020
 SLU  plan-5  C14   0.020
 SLU  plan-5  N40   0.020
 SLU  plan-5  S17   0.020
 SLU  plan-5  H40   0.020

