# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 23:22:10 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: (3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN(C)[S](=O)(=O)c4ccccc4)c3
#
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
 J6K  J6K  '(3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid'  ligand  63  36  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J6K
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
 J6K  C1   C  CH3    0  -0.438   3.2053  -0.7237  -3.1343
 J6K  C3   C  CR6    0   0.388   3.1984  -1.0762  -0.7983
 J6K  C5   C  CR6    0   0.163   2.7020   0.6741   0.8446
 J6K  C6   C  CR16   0  -0.419   2.8363  -0.1918   1.9010
 J6K  C7   C  CR56   0   0.129   3.1610  -1.5254   1.6047
 J6K  C12  C  CR56   0   0.323   3.3362  -1.9553   0.2929
 J6K  C13  C  CH1    0  -0.367   2.3740   2.1325   1.0794
 J6K  C14  C  CH2    0  -0.584   3.5946   3.0094   0.8058
 J6K  C15  C  C      0   0.413   3.4780   4.4602   1.3134
 J6K  O17  O  OC    -1  -0.620   4.0936   5.3291   0.6625
 J6K  C19  C  CR16   0  -0.333   1.0756   3.6062  -0.5697
 J6K  C21  C  CR6    0   0.051  -1.2239   3.0847  -1.1619
 J6K  C22  C  CH3    0  -0.755  -2.4585   3.4088  -1.9546
 J6K  C23  C  CR6    0   0.053  -1.1634   1.9802  -0.3023
 J6K  C24  C  CH2    0  -0.355  -2.3570   1.0697  -0.1314
 J6K  C26  C  CH3    0  -0.538  -1.3667  -0.9500  -1.0873
 J6K  C31  C  CR16   0  -0.236  -4.4768  -2.5691  -0.7570
 J6K  C35  C  CR16   0  -0.236  -5.4343  -0.5807   0.2437
 J6K  C36  C  CR16   0  -0.296  -0.0038   1.7279   0.4143
 J6K  O2   O  O2     0  -0.462   3.3830  -1.5850  -2.0250
 J6K  C4   C  CR16   0  -0.430   2.8834   0.2275  -0.4916
 J6K  N8   N  N      0  -0.338   3.3527  -2.5986   2.4214
 J6K  N9   N  N      0  -0.071   3.6262  -3.6165   1.6932
 J6K  N10  N  NR5    0  -0.368   3.6242  -3.2741   0.4138
 J6K  O16  O  O      0  -0.600   2.8128   4.6444   2.3515
 J6K  C18  C  CR6    0   0.150   1.1365   2.5191   0.2920
 J6K  C20  C  CR16   0  -0.283  -0.0913   3.8825  -1.2725
 J6K  N25  N  N      0  -0.553  -1.9350  -0.3106   0.0931
 J6K  S27  S  S      0   1.366  -2.9066  -1.2459   1.0490
 J6K  O28  O  OS     0  -0.649  -2.2438  -2.5291   1.2053
 J6K  O29  O  OS     0  -0.650  -3.2276  -0.4621   2.2303
 J6K  C30  C  CR6    0  -0.187  -4.3956  -1.4966   0.1234
 J6K  C32  C  CR16   0  -0.244  -5.6180  -2.7200  -1.5306
 J6K  C33  C  CR16   0  -0.235  -6.6611  -1.8099  -1.4221
 J6K  C34  C  CR16   0  -0.244  -6.5695  -0.7444  -0.5359
 J6K  H40  H  HCH3   0   0.230   2.1852  -0.3340  -3.1815
 J6K  H38  H  HCH3   0   0.234   3.9031   0.1168  -3.1104
 J6K  H39  H  HCH3   0   0.265   3.3975  -1.3198  -4.0222
 J6K  H42  H  HCR6   0   0.256   2.6917   0.1352   2.9226
 J6K  H43  H  HCH3   0   0.264   4.8372  -3.9912  -1.1334
 J6K  H44  H  HCH3   0   0.273   4.0626  -5.2123  -0.1108
 J6K  H45  H  HCH3   0   0.265   3.1051  -4.3342  -1.3137
 J6K  H37  H  HCH1   0   0.257   2.1361   2.2467   2.1413
 J6K  H47  H  HCH2   0   0.251   4.4501   2.5581   1.3219
 J6K  H46  H  HCH2   0   0.219   3.8539   2.9954  -0.2563
 J6K  H48  H  HCR6   0   0.242   1.9302   4.2545  -0.7132
 J6K  H50  H  HCH3   0   0.245  -3.3371   3.5271  -1.3183
 J6K  H51  H  HCH3   0   0.254  -2.3299   4.3350  -2.5128
 J6K  H52  H  HCH3   0   0.246  -2.6917   2.6222  -2.6761
 J6K  H53  H  HCH2   0   0.291  -2.9431   1.4185   0.7202
 J6K  H54  H  HCH2   0   0.255  -3.0124   1.1200  -1.0075
 J6K  H56  H  HCH3   0   0.269  -0.5188  -0.3533  -1.4189
 J6K  H57  H  HCH3   0   0.270  -0.9937  -1.9419  -0.8518
 J6K  H55  H  HCH3   0   0.239  -2.0859  -1.0156  -1.9098
 J6K  H58  H  HCR6   0   0.286  -3.6720  -3.2869  -0.8387
 J6K  H62  H  HCR6   0   0.286  -5.3762   0.2435   0.9413
 J6K  H63  H  HCR6   0   0.243   0.0201   0.8652   1.0710
 J6K  H41  H  HCR6   0   0.274   2.7593   0.9546  -1.2841
 J6K  H49  H  HCR6   0   0.242  -0.1132   4.7397  -1.9353
 J6K  H59  H  HCR6   0   0.274  -5.6919  -3.5540  -2.2151
 J6K  H60  H  HCR6   0   0.273  -7.5503  -1.9337  -2.0260
 J6K  H61  H  HCR6   0   0.274  -7.3858  -0.0410  -0.4440
 J6K  C11  C  CH3    0  -0.522   3.9247  -4.2553  -0.6043

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
 J6K  C1   O2   single    1.416  0.020  1.416
 J6K  O16  C15  deloc     1.247  0.020  1.247
 J6K  O2   C3   single    1.341  0.020  1.341
 J6K  C11  N10  single    1.446  0.020  1.446
 J6K  O17  C15  deloc     1.248  0.020  1.248
 J6K  C15  C14  single    1.541  0.020  1.541
 J6K  C3   C4   aromatic  1.376  0.020  1.376
 J6K  C3   C12  aromatic  1.408  0.020  1.408
 J6K  N10  C12  aromatic  1.355  0.020  1.355
 J6K  N10  N9   aromatic  1.324  0.020  1.324
 J6K  C4   C5   aromatic  1.421  0.020  1.421
 J6K  C12  C7   aromatic  1.392  0.020  1.392
 J6K  N9   N8   aromatic  1.281  0.020  1.281
 J6K  C14  C13  single    1.528  0.020  1.528
 J6K  C7   N8   aromatic  1.362  0.020  1.362
 J6K  C7   C6   aromatic  1.404  0.020  1.404
 J6K  C5   C6   aromatic  1.373  0.020  1.373
 J6K  C5   C13  single    1.513  0.020  1.513
 J6K  C13  C18  single    1.517  0.020  1.517
 J6K  C18  C36  aromatic  1.393  0.020  1.393
 J6K  C18  C19  aromatic  1.389  0.020  1.389
 J6K  C36  C23  aromatic  1.386  0.020  1.386
 J6K  C19  C20  aromatic  1.390  0.020  1.390
 J6K  C23  C24  single    1.511  0.020  1.511
 J6K  C23  C21  aromatic  1.401  0.020  1.401
 J6K  C33  C32  aromatic  1.389  0.020  1.389
 J6K  C33  C34  aromatic  1.389  0.020  1.389
 J6K  C20  C21  aromatic  1.390  0.020  1.390
 J6K  C26  N25  single    1.458  0.020  1.458
 J6K  C32  C31  aromatic  1.387  0.020  1.387
 J6K  C24  N25  single    1.461  0.020  1.461
 J6K  C34  C35  aromatic  1.387  0.020  1.387
 J6K  C21  C22  single    1.503  0.020  1.503
 J6K  C31  C30  aromatic  1.390  0.020  1.390
 J6K  N25  S27  single    1.653  0.020  1.653
 J6K  C35  C30  aromatic  1.390  0.020  1.390
 J6K  C30  S27  single    1.771  0.020  1.771
 J6K  S27  O28  double    1.453  0.020  1.453
 J6K  S27  O29  double    1.454  0.020  1.454
 J6K  C1   H40  single    0.970  0.020  1.090
 J6K  C1   H38  single    0.970  0.020  1.090
 J6K  C1   H39  single    0.970  0.020  1.090
 J6K  C6   H42  single    0.930  0.020  1.080
 J6K  C11  H43  single    0.970  0.020  1.090
 J6K  C11  H44  single    0.970  0.020  1.090
 J6K  C11  H45  single    0.970  0.020  1.090
 J6K  C13  H37  single    0.970  0.020  1.090
 J6K  C14  H47  single    0.970  0.020  1.090
 J6K  C14  H46  single    0.970  0.020  1.090
 J6K  C19  H48  single    0.930  0.020  1.080
 J6K  C22  H50  single    0.970  0.020  1.090
 J6K  C22  H51  single    0.970  0.020  1.090
 J6K  C22  H52  single    0.970  0.020  1.090
 J6K  C24  H53  single    0.970  0.020  1.090
 J6K  C24  H54  single    0.970  0.020  1.090
 J6K  C26  H56  single    0.970  0.020  1.090
 J6K  C26  H57  single    0.970  0.020  1.090
 J6K  C26  H55  single    0.970  0.020  1.090
 J6K  C31  H58  single    0.930  0.020  1.080
 J6K  C35  H62  single    0.930  0.020  1.080
 J6K  C36  H63  single    0.930  0.020  1.080
 J6K  C4   H41  single    0.930  0.020  1.080
 J6K  C20  H49  single    0.930  0.020  1.080
 J6K  C32  H59  single    0.930  0.020  1.080
 J6K  C33  H60  single    0.930  0.020  1.080
 J6K  C34  H61  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
 J6K  H39  C1   H38  109.09  3.000
 J6K  H39  C1   H40  108.99  3.000
 J6K  H38  C1   H40  108.82  3.000
 J6K  H39  C1   O2   106.52  3.000
 J6K  H38  C1   O2   111.76  3.000
 J6K  H40  C1   O2   111.58  3.000
 J6K  C4   C3   O2   126.51  3.000
 J6K  C4   C3   C12  116.19  3.000
 J6K  O2   C3   C12  117.30  3.000
 J6K  C4   C5   C13  118.47  3.000
 J6K  C13  C5   C6   120.66  3.000
 J6K  C4   C5   C6   120.87  3.000
 J6K  H42  C6   C7   121.13  3.000
 J6K  H42  C6   C5   121.51  3.000
 J6K  C7   C6   C5   117.35  3.000
 J6K  N8   C7   C12  107.70  3.000
 J6K  N8   C7   C6   130.87  3.000
 J6K  C12  C7   C6   121.43  3.000
 J6K  N10  C12  C7   104.08  3.000
 J6K  C7   C12  C3   121.69  3.000
 J6K  N10  C12  C3   134.22  3.000
 J6K  H37  C13  C18  107.44  3.000
 J6K  H37  C13  C14  106.72  3.000
 J6K  C18  C13  C14  114.37  3.000
 J6K  H37  C13  C5   107.36  3.000
 J6K  C18  C13  C5   109.99  3.000
 J6K  C14  C13  C5   110.63  3.000
 J6K  H46  C14  H47  105.48  3.000
 J6K  H46  C14  C15  110.48  3.000
 J6K  H47  C14  C15  106.95  3.000
 J6K  H46  C14  C13  110.86  3.000
 J6K  H47  C14  C13  107.63  3.000
 J6K  C15  C14  C13  114.89  3.000
 J6K  O16  C15  O17  126.49  3.000
 J6K  O17  C15  C14  116.50  3.000
 J6K  O16  C15  C14  116.98  3.000
 J6K  H48  C19  C20  118.49  3.000
 J6K  H48  C19  C18  121.10  3.000
 J6K  C20  C19  C18  120.41  3.000
 J6K  C20  C21  C23  117.79  3.000
 J6K  C20  C21  C22  120.26  3.000
 J6K  C23  C21  C22  121.95  3.000
 J6K  H52  C22  H51  107.40  3.000
 J6K  H52  C22  H50  106.94  3.000
 J6K  H51  C22  H50  107.56  3.000
 J6K  H52  C22  C21  111.62  3.000
 J6K  H51  C22  C21  110.90  3.000
 J6K  H50  C22  C21  112.17  3.000
 J6K  C36  C23  C24  119.51  3.000
 J6K  C24  C23  C21  120.69  3.000
 J6K  C36  C23  C21  119.79  3.000
 J6K  H54  C24  H53  106.75  3.000
 J6K  H54  C24  N25  109.82  3.000
 J6K  H53  C24  N25  109.71  3.000
 J6K  H54  C24  C23  110.77  3.000
 J6K  H53  C24  C23  108.66  3.000
 J6K  N25  C24  C23  111.02  3.000
 J6K  H55  C26  H57  109.51  3.000
 J6K  H55  C26  H56  108.40  3.000
 J6K  H57  C26  H56  107.42  3.000
 J6K  H55  C26  N25  112.25  3.000
 J6K  H57  C26  N25  111.04  3.000
 J6K  H56  C26  N25  108.05  3.000
 J6K  H58  C31  C32  119.86  3.000
 J6K  H58  C31  C30  121.10  3.000
 J6K  C32  C31  C30  119.04  3.000
 J6K  H62  C35  C34  119.78  3.000
 J6K  H62  C35  C30  121.18  3.000
 J6K  C34  C35  C30  119.03  3.000
 J6K  H63  C36  C18  119.13  3.000
 J6K  H63  C36  C23  118.44  3.000
 J6K  C18  C36  C23  122.40  3.000
 J6K  C3   O2   C1   117.96  3.000
 J6K  H41  C4   C5   117.57  3.000
 J6K  H41  C4   C3   119.97  3.000
 J6K  C5   C4   C3   122.47  3.000
 J6K  N9   N8   C7   108.38  3.000
 J6K  N10  N9   N8   110.08  3.000
 J6K  N9   N10  C12  109.76  3.000
 J6K  N9   N10  C11  120.31  3.000
 J6K  C12  N10  C11  129.93  3.000
 J6K  C36  C18  C19  117.59  3.000
 J6K  C19  C18  C13  123.88  3.000
 J6K  C36  C18  C13  118.52  3.000
 J6K  H49  C20  C21  119.09  3.000
 J6K  H49  C20  C19  118.91  3.000
 J6K  C21  C20  C19  122.00  3.000
 J6K  S27  N25  C26  116.69  3.000
 J6K  S27  N25  C24  116.98  3.000
 J6K  C26  N25  C24  113.75  3.000
 J6K  C30  S27  O29  108.38  3.000
 J6K  O29  S27  O28  119.32  3.000
 J6K  C30  S27  O28  108.35  3.000
 J6K  O29  S27  N25  107.14  3.000
 J6K  O28  S27  N25  107.09  3.000
 J6K  C30  S27  N25  105.78  3.000
 J6K  S27  C30  C35  119.33  3.000
 J6K  S27  C30  C31  119.30  3.000
 J6K  C35  C30  C31  121.30  3.000
 J6K  H59  C32  C33  120.24  3.000
 J6K  H59  C32  C31  119.55  3.000
 J6K  C33  C32  C31  120.21  3.000
 J6K  H60  C33  C34  119.87  3.000
 J6K  H60  C33  C32  119.91  3.000
 J6K  C34  C33  C32  120.21  3.000
 J6K  H61  C34  C33  120.23  3.000
 J6K  H61  C34  C35  119.56  3.000
 J6K  C33  C34  C35  120.21  3.000
 J6K  H45  C11  H44  109.18  3.000
 J6K  H45  C11  H43  109.45  3.000
 J6K  H44  C11  H43  109.19  3.000
 J6K  H45  C11  N10  110.62  3.000
 J6K  H44  C11  N10  107.73  3.000
 J6K  H43  C11  N10  110.63  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
 J6K  CONST_01  C6   C5   C4   C3     0.00   0.0  0
 J6K  CONST_02  N9   N10  C12  C3   180.00   0.0  0
 J6K  CONST_03  N8   C7   C12  C3   180.00   0.0  0
 J6K  CONST_04  C6   C7   C12  C3     0.00   0.0  0
 J6K  CONST_05  C12  C3   C4   C5     0.00   0.0  0
 J6K  CONST_06  C12  C7   C6   C5     0.00   0.0  0
 J6K  CONST_07  N8   C7   C6   C5   180.00   0.0  0
 J6K  CONST_08  N10  C12  C7   C6   180.00   0.0  0
 J6K  CONST_09  N9   N8   C7   C6   180.00   0.0  0
 J6K  CONST_10  C4   C3   C12  C7     0.00   0.0  0
 J6K  CONST_11  N9   N10  C12  C7     0.00   0.0  0
 J6K  CONST_12  N10  N9   N8   C7     0.00   0.0  0
 J6K  CONST_13  C4   C5   C6   C7     0.00   0.0  0
 J6K  CONST_14  N8   N9   N10  C12    0.00   0.0  0
 J6K  CONST_15  N9   N8   C7   C12    0.00   0.0  0
 J6K  CONST_16  C23  C36  C18  C19    0.00   0.0  0
 J6K  CONST_17  C23  C21  C20  C19    0.00   0.0  0
 J6K  CONST_18  C18  C36  C23  C21    0.00   0.0  0
 J6K  CONST_19  C18  C19  C20  C21    0.00   0.0  0
 J6K  CONST_20  C34  C33  C32  C31    0.00   0.0  0
 J6K  CONST_21  C34  C35  C30  C31    0.00   0.0  0
 J6K  CONST_22  C32  C33  C34  C35    0.00   0.0  0
 J6K  CONST_23  C32  C31  C30  C35    0.00   0.0  0
 J6K  CONST_24  C20  C19  C18  C36    0.00   0.0  0
 J6K  CONST_25  C20  C21  C23  C36    0.00   0.0  0
 J6K  CONST_26  N10  C12  C3   C4   180.00   0.0  0
 J6K  CONST_27  N10  C12  C7   N8     0.00   0.0  0
 J6K  CONST_28  C33  C32  C31  C30    0.00   0.0  0
 J6K  CONST_29  C33  C34  C35  C30    0.00   0.0  0
 J6K  CONST_30  C13  C5   C4   C3   180.00   0.0  0
 J6K  CONST_31  C11  N10  C12  C3     0.00   0.0  0
 J6K  CONST_32  O2   C3   C4   C5   180.00   0.0  0
 J6K  CONST_33  O2   C3   C12  C7   180.00   0.0  0
 J6K  CONST_34  C11  N10  C12  C7   180.00   0.0  0
 J6K  CONST_35  C13  C5   C6   C7   180.00   0.0  0
 J6K  CONST_36  N8   N9   N10  C11  180.00   0.0  0
 J6K  CONST_37  C23  C36  C18  C13  180.00   0.0  0
 J6K  CONST_38  C20  C19  C18  C13  180.00   0.0  0
 J6K  CONST_39  C22  C21  C20  C19  180.00   0.0  0
 J6K  CONST_40  C36  C23  C21  C22  180.00   0.0  0
 J6K  CONST_41  C18  C36  C23  C24  180.00   0.0  0
 J6K  CONST_42  C20  C21  C23  C24  180.00   0.0  0
 J6K  CONST_43  N10  C12  C3   O2     0.00   0.0  0
 J6K  CONST_44  C32  C31  C30  S27  180.00   0.0  0
 J6K  CONST_45  C34  C35  C30  S27  180.00   0.0  0
 J6K  CONST_46  H41  C4   C5   C6   180.00   0.0  0
 J6K  CONST_47  H42  C6   C7   C12  180.00   0.0  0
 J6K  CONST_48  H63  C36  C18  C19  180.00   0.0  0
 J6K  CONST_49  H48  C19  C20  C21  180.00   0.0  0
 J6K  CONST_50  H49  C20  C21  C23  180.00   0.0  0
 J6K  CONST_51  H60  C33  C32  C31  180.00   0.0  0
 J6K  CONST_52  H62  C35  C30  C31  180.00   0.0  0
 J6K  CONST_53  H58  C31  C30  C35  180.00   0.0  0
 J6K  CONST_54  H59  C32  C31  C30  180.00   0.0  0
 J6K  CONST_55  H61  C34  C35  C30  180.00   0.0  0
 J6K  Var_01    C4   C3   O2   C1    -1.90  30.0  2
 J6K  Var_02    N25  C24  C23  C21  146.41  30.0  2
 J6K  Var_03    N25  S27  C30  C31   88.06  30.0  2
 J6K  Var_04    H43  C11  N10  C12   62.85  30.0  2
 J6K  Var_05    H50  C22  C21  C23   56.19  30.0  2
 J6K  Var_06    C26  N25  C24  C23  -70.90  30.0  3
 J6K  Var_07    C30  S27  N25  C24   68.61  30.0  3
 J6K  Var_08    H40  C1   O2   C3   -61.11  30.0  3
 J6K  Var_09    O16  C15  C14  C13   32.52  30.0  3
 J6K  Var_10    H56  C26  N25  C24   57.73  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
 J6K  chir_01  C13  C14  C5  C18  positiv

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
 J6K  plan-1  C13  0.020
 J6K  plan-1  C19  0.020
 J6K  plan-1  C21  0.020
 J6K  plan-1  C22  0.020
 J6K  plan-1  C23  0.020
 J6K  plan-1  C24  0.020
 J6K  plan-1  C36  0.020
 J6K  plan-1  C18  0.020
 J6K  plan-1  C20  0.020
 J6K  plan-1  H48  0.020
 J6K  plan-1  H63  0.020
 J6K  plan-1  H49  0.020
 J6K  plan-2  C31  0.020
 J6K  plan-2  C35  0.020
 J6K  plan-2  S27  0.020
 J6K  plan-2  C30  0.020
 J6K  plan-2  C32  0.020
 J6K  plan-2  C33  0.020
 J6K  plan-2  C34  0.020
 J6K  plan-2  H58  0.020
 J6K  plan-2  H62  0.020
 J6K  plan-2  H59  0.020
 J6K  plan-2  H60  0.020
 J6K  plan-2  H61  0.020
 J6K  plan-3  C3   0.020
 J6K  plan-3  C5   0.020
 J6K  plan-3  C6   0.020
 J6K  plan-3  C7   0.020
 J6K  plan-3  C12  0.020
 J6K  plan-3  C13  0.020
 J6K  plan-3  O2   0.020
 J6K  plan-3  C4   0.020
 J6K  plan-3  N8   0.020
 J6K  plan-3  N9   0.020
 J6K  plan-3  N10  0.020
 J6K  plan-3  H42  0.020
 J6K  plan-3  H41  0.020
 J6K  plan-3  C11  0.020
 J6K  plan-4  C14  0.020
 J6K  plan-4  C15  0.020
 J6K  plan-4  O17  0.020
 J6K  plan-4  O16  0.020

