# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:39:24 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl
#
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
 HBW  HBW  (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide  ligand  63  41  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HBW
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
 HBW  C1   C   CR6   0   0.281  -1.4814  -2.9873   0.2615
 HBW  C2   C   CR6   0  -0.076  -2.2265  -1.8216   0.4499
 HBW  C3   C   CR6   0  -0.106  -3.3989  -1.5841  -0.2598
 HBW  C4   C   CR16  0  -0.296  -3.8550  -2.5398  -1.1568
 HBW  C5   C   CR16  0  -0.161  -3.1512  -3.7120  -1.3475
 HBW  C6   C   CR6   0  -0.139  -1.9711  -3.9185  -0.6517
 HBW  O10  O   O2    0  -0.436   0.7156  -2.2474   0.3189
 HBW  F22  F   F     0  -0.311   3.0168   1.0170  -3.7316
 HBW  F24  F   F     0  -0.314   1.8199   2.4508  -2.6655
 HBW  F23  F   F     0  -0.292   1.0223   0.4980  -3.1051
 HBW  C18  C   CR6   0  -0.041   2.6859   0.6466  -1.4387
 HBW  N17  N   N     0  -0.408   2.0469  -0.3149  -0.8457
 HBW  C19  C   CR16  0  -0.337   3.8514   1.2510  -0.9365
 HBW  C20  C   CR6   0   0.426   4.3562   0.7814   0.2428
 HBW  N25  N   NR5   0  -0.535   5.5147   1.3686   0.7796
 HBW  C26  C   CR15  0  -0.112   6.7032   1.5724   0.1194
 HBW  C27  C   CR15  0  -0.207   7.4946   2.2415   1.0010
 HBW  N28  N   N     0  -0.434   6.8209   2.4669   2.1717
 HBW  C29  C   CR15  0   0.077   5.6439   1.9363   2.0110
 HBW  C15  C   CR66  0   0.107   3.7247  -0.3004   0.9096
 HBW  C16  C   CR66  0   0.072   2.5388  -0.7960   0.3104
 HBW  C14  C   CR16  0  -0.349   4.2180  -0.9000   2.0884
 HBW  C13  C   CR16  0  -0.227   3.5291  -1.9387   2.6496
 HBW  C12  C   CR16  0  -0.397   2.3327  -2.4258   2.0914
 HBW  C11  C   CR6   0   0.378   1.8340  -1.8677   0.9407
 HBW  C9   C   CH2   0  -0.268  -0.1683  -3.1465   0.9685
 HBW  CL7  CL  CL    0  -0.069  -1.6496  -0.6658   1.5883
 HBW  CL8  CL  CL    0  -0.091  -1.1046  -5.3777  -0.9643
 HBW  S30  S   S     0   1.414  -4.3578  -0.0860  -0.0696
 HBW  O31  O   OS    0  -0.639  -5.3889  -0.1642  -1.0911
 HBW  O32  O   OS    0  -0.648  -4.7499   0.0615   1.3222
 HBW  N33  N   N     0  -0.627  -3.2863   1.0821  -0.3928
 HBW  C37  C   CH2   0  -0.261  -2.6108   1.1969  -1.6815
 HBW  C36  C   CH2   0  -0.468  -1.4686   2.1355  -1.3247
 HBW  C35  C   CH2   0  -0.478  -2.1233   3.1074  -0.3484
 HBW  C34  C   CH1   0  -0.143  -3.0884   2.2306   0.4755
 HBW  C38  C   C     0   0.542  -4.3832   2.9807   0.7539
 HBW  O39  O   O     0  -0.487  -5.3234   2.9556  -0.0248
 HBW  N40  N   NH1   0  -0.624  -4.3691   3.7048   1.8761
 HBW  C41  C   CH3   0  -0.514  -5.4659   4.5617   2.2614
 HBW  H1   H   HCR6  0   0.303  -4.7633  -2.3748  -1.7177
 HBW  H2   H   HCR6  0   0.301  -3.5133  -4.4517  -2.0467
 HBW  H3   H   HCR6  0   0.308   4.3273   2.0758  -1.4506
 HBW  H4   H   HCR5  0   0.307   6.8740   1.2083  -0.8796
 HBW  H5   H   HCR5  0   0.264   8.5125   2.5676   0.8555
 HBW  H6   H   HCR5  0   0.301   4.8342   1.9459   2.7247
 HBW  H7   H   HCR6  0   0.275   5.1411  -0.5646   2.5386
 HBW  H8   H   HCR6  0   0.277   3.9096  -2.4111   3.5452
 HBW  H9   H   HCR6  0   0.301   1.8320  -3.2519   2.5779
 HBW  H10  H   HCH2  0   0.266  -0.2788  -2.8993   2.0280
 HBW  H11  H   HCH2  0   0.269   0.2050  -4.1698   0.9088
 HBW  H12  H   HCH2  0   0.261  -2.2639   0.2243  -2.0333
 HBW  H13  H   HCH2  0   0.255  -3.2656   1.6291  -2.4424
 HBW  H14  H   HCH2  0   0.246  -0.6708   1.5752  -0.8342
 HBW  H15  H   HCH2  0   0.259  -1.0559   2.6337  -2.1996
 HBW  H16  H   HCH2  0   0.272  -1.4123   3.6212   0.2959
 HBW  H17  H   HCH2  0   0.257  -2.6800   3.8653  -0.9035
 HBW  H18  H   HCH1  0   0.278  -2.6163   1.9247   1.4122
 HBW  H19  H   HNH1  0   0.408  -3.5703   3.6497   2.4859
 HBW  H20  H   HCH3  0   0.241  -6.3948   4.0003   2.3610
 HBW  H21  H   HCH3  0   0.253  -5.2314   5.0103   3.2220
 HBW  H22  H   HCH3  0   0.240  -5.6245   5.3618   1.5377
 HBW  C21  C   CT    0   1.056   2.1213   1.1469  -2.7443

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
 HBW  O39  C38  double    1.221  0.020  1.221
 HBW  C38  N40  single    1.336  0.020  1.336
 HBW  C38  C34  single    1.522  0.020  1.522
 HBW  N40  C41  single    1.444  0.020  1.444
 HBW  C34  C35  single    1.542  0.020  1.542
 HBW  C34  N33  single    1.453  0.020  1.453
 HBW  O31  S30  double    1.453  0.020  1.453
 HBW  C35  C36  single    1.525  0.020  1.525
 HBW  N33  S30  single    1.618  0.020  1.618
 HBW  N33  C37  single    1.459  0.020  1.459
 HBW  O32  S30  double    1.453  0.020  1.453
 HBW  S30  C3   single    1.789  0.020  1.789
 HBW  C37  C36  single    1.521  0.020  1.521
 HBW  C3   C4   aromatic  1.388  0.020  1.388
 HBW  C3   C2   aromatic  1.391  0.020  1.391
 HBW  CL7  C2   single    1.722  0.020  1.722
 HBW  C4   C5   aromatic  1.380  0.020  1.380
 HBW  C2   C1   aromatic  1.396  0.020  1.396
 HBW  C5   C6   aromatic  1.385  0.020  1.385
 HBW  C1   C6   aromatic  1.393  0.020  1.393
 HBW  C1   C9   single    1.500  0.020  1.500
 HBW  C6   CL8  single    1.726  0.020  1.726
 HBW  F22  C21  single    1.339  0.020  1.339
 HBW  C9   O10  single    1.418  0.020  1.418
 HBW  O10  C11  single    1.335  0.020  1.335
 HBW  C21  C18  single    1.508  0.020  1.508
 HBW  C21  F23  single    1.326  0.020  1.326
 HBW  C21  F24  single    1.341  0.020  1.341
 HBW  N17  C18  aromatic  1.298  0.020  1.298
 HBW  N17  C16  aromatic  1.345  0.020  1.345
 HBW  C11  C16  aromatic  1.429  0.020  1.429
 HBW  C11  C12  aromatic  1.373  0.020  1.373
 HBW  C18  C19  aromatic  1.406  0.020  1.406
 HBW  C16  C15  aromatic  1.418  0.020  1.418
 HBW  C12  C13  aromatic  1.407  0.020  1.407
 HBW  C26  C27  aromatic  1.361  0.020  1.361
 HBW  C26  N25  aromatic  1.375  0.020  1.375
 HBW  C19  C20  aromatic  1.366  0.020  1.366
 HBW  C13  C14  aromatic  1.367  0.020  1.367
 HBW  C15  C14  aromatic  1.411  0.020  1.411
 HBW  C15  C20  aromatic  1.419  0.020  1.419
 HBW  C20  N25  single    1.405  0.020  1.405
 HBW  C27  N28  aromatic  1.369  0.020  1.369
 HBW  N25  C29  aromatic  1.362  0.020  1.362
 HBW  N28  C29  aromatic  1.301  0.020  1.301
 HBW  C4   H1   single    0.930  0.020  1.080
 HBW  C5   H2   single    0.930  0.020  1.080
 HBW  C19  H3   single    0.930  0.020  1.080
 HBW  C26  H4   single    0.930  0.020  1.080
 HBW  C27  H5   single    0.930  0.020  1.080
 HBW  C29  H6   single    0.930  0.020  1.080
 HBW  C14  H7   single    0.930  0.020  1.080
 HBW  C13  H8   single    0.930  0.020  1.080
 HBW  C12  H9   single    0.930  0.020  1.080
 HBW  C9   H10  single    0.970  0.020  1.090
 HBW  C9   H11  single    0.970  0.020  1.090
 HBW  C37  H12  single    0.970  0.020  1.090
 HBW  C37  H13  single    0.970  0.020  1.090
 HBW  C36  H14  single    0.970  0.020  1.090
 HBW  C36  H15  single    0.970  0.020  1.090
 HBW  C35  H16  single    0.970  0.020  1.090
 HBW  C35  H17  single    0.970  0.020  1.090
 HBW  C34  H18  single    0.970  0.020  1.090
 HBW  N40  H19  single    0.860  0.020  1.020
 HBW  C41  H20  single    0.970  0.020  1.090
 HBW  C41  H21  single    0.970  0.020  1.090
 HBW  C41  H22  single    0.970  0.020  1.090

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
 HBW  C9   C1   C6   123.08  3.000
 HBW  C9   C1   C2   119.49  3.000
 HBW  C6   C1   C2   117.31  3.000
 HBW  CL7  C2   C3   120.34  3.000
 HBW  CL7  C2   C1   118.09  3.000
 HBW  C3   C2   C1   121.57  3.000
 HBW  S30  C3   C4   117.99  3.000
 HBW  C4   C3   C2   119.29  3.000
 HBW  S30  C3   C2   122.72  3.000
 HBW  H1   C4   C5   119.12  3.000
 HBW  H1   C4   C3   120.45  3.000
 HBW  C5   C4   C3   120.43  3.000
 HBW  H2   C5   C6   120.56  3.000
 HBW  H2   C5   C4   120.00  3.000
 HBW  C6   C5   C4   119.44  3.000
 HBW  CL8  C6   C5   117.57  3.000
 HBW  CL8  C6   C1   120.49  3.000
 HBW  C5   C6   C1   121.94  3.000
 HBW  C9   O10  C11  119.28  3.000
 HBW  C19  C18  N17  124.30  3.000
 HBW  C19  C18  C21  118.50  3.000
 HBW  N17  C18  C21  117.20  3.000
 HBW  C16  N17  C18  118.52  3.000
 HBW  H3   C19  C20  120.64  3.000
 HBW  H3   C19  C18  121.50  3.000
 HBW  C20  C19  C18  117.84  3.000
 HBW  C15  C20  N25  120.39  3.000
 HBW  N25  C20  C19  119.39  3.000
 HBW  C15  C20  C19  120.22  3.000
 HBW  C29  N25  C26  106.88  3.000
 HBW  C29  N25  C20  126.70  3.000
 HBW  C26  N25  C20  126.24  3.000
 HBW  H4   C26  C27  132.46  3.000
 HBW  H4   C26  N25  122.17  3.000
 HBW  C27  C26  N25  105.34  3.000
 HBW  H5   C27  N28  121.99  3.000
 HBW  H5   C27  C26  127.60  3.000
 HBW  N28  C27  C26  110.41  3.000
 HBW  C29  N28  C27  105.80  3.000
 HBW  H6   C29  N28  126.39  3.000
 HBW  H6   C29  N25  122.02  3.000
 HBW  N28  C29  N25  111.56  3.000
 HBW  C14  C15  C16  119.78  3.000
 HBW  C14  C15  C20  124.11  3.000
 HBW  C16  C15  C20  116.10  3.000
 HBW  C11  C16  C15  119.22  3.000
 HBW  C15  C16  N17  122.95  3.000
 HBW  C11  C16  N17  117.82  3.000
 HBW  H7   C14  C13  119.70  3.000
 HBW  H7   C14  C15  120.98  3.000
 HBW  C13  C14  C15  119.31  3.000
 HBW  H8   C13  C12  118.45  3.000
 HBW  H8   C13  C14  119.63  3.000
 HBW  C12  C13  C14  121.92  3.000
 HBW  H9   C12  C11  121.29  3.000
 HBW  H9   C12  C13  118.66  3.000
 HBW  C11  C12  C13  120.05  3.000
 HBW  C12  C11  C16  119.69  3.000
 HBW  C12  C11  O10  125.40  3.000
 HBW  C16  C11  O10  114.90  3.000
 HBW  H11  C9   H10  107.43  3.000
 HBW  H11  C9   O10  110.88  3.000
 HBW  H10  C9   O10  111.31  3.000
 HBW  H11  C9   C1   111.92  3.000
 HBW  H10  C9   C1   110.14  3.000
 HBW  O10  C9   C1   105.21  3.000
 HBW  N33  S30  O32  107.26  3.000
 HBW  O32  S30  O31  119.15  3.000
 HBW  N33  S30  O31  111.61  3.000
 HBW  O32  S30  C3   109.35  3.000
 HBW  N33  S30  C3   103.21  3.000
 HBW  O31  S30  C3   105.10  3.000
 HBW  C34  N33  C37  113.73  3.000
 HBW  C37  N33  S30  122.66  3.000
 HBW  C34  N33  S30  122.78  3.000
 HBW  H13  C37  H12  108.57  3.000
 HBW  H13  C37  C36  111.67  3.000
 HBW  H12  C37  C36  112.77  3.000
 HBW  H13  C37  N33  111.63  3.000
 HBW  H12  C37  N33  111.21  3.000
 HBW  C36  C37  N33  100.89  3.000
 HBW  H15  C36  H14  108.61  3.000
 HBW  H15  C36  C35  112.69  3.000
 HBW  H14  C36  C35  110.69  3.000
 HBW  H15  C36  C37  112.26  3.000
 HBW  H14  C36  C37  109.73  3.000
 HBW  C35  C36  C37  102.77  3.000
 HBW  H17  C35  H16  107.84  3.000
 HBW  H17  C35  C34  110.31  3.000
 HBW  H16  C35  C34  111.15  3.000
 HBW  H17  C35  C36  109.62  3.000
 HBW  H16  C35  C36  113.53  3.000
 HBW  C34  C35  C36  104.38  3.000
 HBW  H18  C34  C38  110.41  3.000
 HBW  H18  C34  C35  110.29  3.000
 HBW  C38  C34  C35  110.48  3.000
 HBW  H18  C34  N33  110.48  3.000
 HBW  C35  C34  N33  102.43  3.000
 HBW  C38  C34  N33  112.51  3.000
 HBW  N40  C38  O39  123.72  3.000
 HBW  N40  C38  C34  114.32  3.000
 HBW  O39  C38  C34  121.89  3.000
 HBW  H19  N40  C41  118.27  3.000
 HBW  H19  N40  C38  119.19  3.000
 HBW  C41  N40  C38  122.53  3.000
 HBW  H22  C41  H21  108.39  3.000
 HBW  H22  C41  H20  108.34  3.000
 HBW  H21  C41  H20  108.42  3.000
 HBW  H22  C41  N40  111.64  3.000
 HBW  H21  C41  N40  108.48  3.000
 HBW  H20  C41  N40  111.47  3.000
 HBW  C18  C21  F23  112.55  3.000
 HBW  F23  C21  F24  107.79  3.000
 HBW  C18  C21  F24  110.86  3.000
 HBW  F24  C21  F22  106.74  3.000
 HBW  F23  C21  F22  107.82  3.000
 HBW  C18  C21  F22  110.84  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
 HBW  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 HBW  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 HBW  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 HBW  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 HBW  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 HBW  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 HBW  CONST_07  C11  C16  N17  C18   180.00   0.0  0
 HBW  CONST_08  C15  C16  N17  C18     0.00   0.0  0
 HBW  CONST_09  C15  C20  C19  C18     0.00   0.0  0
 HBW  CONST_10  N25  C20  C19  C18   180.00   0.0  0
 HBW  CONST_11  C20  C19  C18  N17     0.00   0.0  0
 HBW  CONST_12  C12  C11  C16  N17   180.00   0.0  0
 HBW  CONST_13  C14  C15  C16  N17   180.00   0.0  0
 HBW  CONST_14  C20  C15  C16  N17     0.00   0.0  0
 HBW  CONST_15  C16  N17  C18  C19     0.00   0.0  0
 HBW  CONST_16  C16  C15  C20  C19     0.00   0.0  0
 HBW  CONST_17  C14  C15  C20  C19   180.00   0.0  0
 HBW  CONST_20  C11  C16  C15  C20   180.00   0.0  0
 HBW  CONST_21  C13  C14  C15  C20   180.00   0.0  0
 HBW  CONST_22  C27  C26  N25  C20   180.00   0.0  0
 HBW  CONST_23  N28  C29  N25  C20   180.00   0.0  0
 HBW  CONST_24  N28  C27  C26  N25     0.00   0.0  0
 HBW  CONST_25  C16  C15  C20  N25   180.00   0.0  0
 HBW  CONST_26  C14  C15  C20  N25     0.00   0.0  0
 HBW  CONST_27  C27  N28  C29  N25     0.00   0.0  0
 HBW  CONST_28  C29  N28  C27  C26     0.00   0.0  0
 HBW  CONST_30  N28  C29  N25  C26     0.00   0.0  0
 HBW  CONST_31  C29  N25  C26  C27     0.00   0.0  0
 HBW  CONST_33  C12  C11  C16  C15     0.00   0.0  0
 HBW  CONST_34  C12  C13  C14  C15     0.00   0.0  0
 HBW  CONST_35  C13  C12  C11  C16     0.00   0.0  0
 HBW  CONST_36  C13  C14  C15  C16     0.00   0.0  0
 HBW  CONST_37  C11  C12  C13  C14     0.00   0.0  0
 HBW  CONST_38  C11  C16  C15  C14     0.00   0.0  0
 HBW  CONST_39  S30  C3   C2   C1    180.00   0.0  0
 HBW  CONST_40  CL8  C6   C1   C2    180.00   0.0  0
 HBW  CONST_41  C9   C1   C2   C3    180.00   0.0  0
 HBW  CONST_42  CL7  C2   C3   C4    180.00   0.0  0
 HBW  CONST_43  CL8  C6   C5   C4    180.00   0.0  0
 HBW  CONST_44  S30  C3   C4   C5    180.00   0.0  0
 HBW  CONST_45  C9   C1   C6   C5    180.00   0.0  0
 HBW  CONST_46  CL7  C2   C1   C6    180.00   0.0  0
 HBW  CONST_47  N17  C16  C11  O10     0.00   0.0  0
 HBW  CONST_48  C15  C16  C11  O10   180.00   0.0  0
 HBW  CONST_49  C13  C12  C11  O10   180.00   0.0  0
 HBW  CONST_50  C16  N17  C18  C21   180.00   0.0  0
 HBW  CONST_51  C20  C19  C18  C21   180.00   0.0  0
 HBW  CONST_52  H2   C5   C6   C1    180.00   0.0  0
 HBW  CONST_53  H1   C4   C3   C2    180.00   0.0  0
 HBW  CONST_54  H3   C19  C18  N17   180.00   0.0  0
 HBW  CONST_55  H7   C14  C15  C20     0.00   0.0  0
 HBW  CONST_56  H4   C26  N25  C20     0.00   0.0  0
 HBW  CONST_57  H6   C29  N25  C20     0.00   0.0  0
 HBW  CONST_58  H5   C27  C26  N25   180.00   0.0  0
 HBW  CONST_59  H8   C13  C14  C15   180.00   0.0  0
 HBW  CONST_60  H9   C12  C11  C16   180.00   0.0  0
 HBW  CONST_61  C41  N40  C38  C34   180.00   0.0  0
 HBW  CONST_62  H19  N40  C38  C34     0.00   0.0  0
 HBW  CONST_63  C41  N40  C38  O39     0.00   0.0  0
 HBW  Var_01    C35  C36  C37  N33   -37.92  30.0  1
 HBW  Var_02    C34  C35  C36  C37    37.42  30.0  1
 HBW  Var_03    C34  N33  C37  C36    26.26  30.0  1
 HBW  Var_04    N33  S30  C3   C2     56.12  30.0  2
 HBW  Var_05    O10  C9   C1   C2    -71.68  30.0  2
 HBW  Var_06    N17  C18  C21  F22  -121.28  30.0  2
 HBW  Var_07    H20  C41  N40  C38    58.65  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
 HBW  chir_01  C34  C38  C35  N33  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
 HBW  plan-1  C20  0.020
 HBW  plan-1  N25  0.020
 HBW  plan-1  C26  0.020
 HBW  plan-1  C27  0.020
 HBW  plan-1  N28  0.020
 HBW  plan-1  C29  0.020
 HBW  plan-1  H4   0.020
 HBW  plan-1  H5   0.020
 HBW  plan-1  H6   0.020
 HBW  plan-2  C1   0.020
 HBW  plan-2  C2   0.020
 HBW  plan-2  C3   0.020
 HBW  plan-2  C4   0.020
 HBW  plan-2  C5   0.020
 HBW  plan-2  C6   0.020
 HBW  plan-2  C9   0.020
 HBW  plan-2  CL7  0.020
 HBW  plan-2  CL8  0.020
 HBW  plan-2  S30  0.020
 HBW  plan-2  H1   0.020
 HBW  plan-2  H2   0.020
 HBW  plan-3  O10  0.020
 HBW  plan-3  C18  0.020
 HBW  plan-3  N17  0.020
 HBW  plan-3  C19  0.020
 HBW  plan-3  C20  0.020
 HBW  plan-3  N25  0.020
 HBW  plan-3  C15  0.020
 HBW  plan-3  C16  0.020
 HBW  plan-3  C14  0.020
 HBW  plan-3  C13  0.020
 HBW  plan-3  C12  0.020
 HBW  plan-3  C11  0.020
 HBW  plan-3  H3   0.020
 HBW  plan-3  H7   0.020
 HBW  plan-3  H8   0.020
 HBW  plan-3  H9   0.020
 HBW  plan-3  C21  0.020
 HBW  plan-4  C34  0.020
 HBW  plan-4  C38  0.020
 HBW  plan-4  O39  0.020
 HBW  plan-4  N40  0.020
 HBW  plan-4  C41  0.020
 HBW  plan-4  H19  0.020

