# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 14:13:05 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(cc1)c2ccc(CNC(=S)c3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O)cc2
#
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
 3HW  3HW  '5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid'  ligand  59  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3HW
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
 3HW  C10   C   CR6   0  -0.002    5.3135  -2.6230  -1.5594
 3HW  C13   C   CR16  0  -0.262    6.2601  -0.6205  -0.6273
 3HW  C15   C   CR6   0   0.031    2.8198   1.1979   0.9271
 3HW  C17   C   CR16  0  -0.254    2.0313  -0.6366   2.2784
 3HW  C21   C   CH2   0  -0.352   -2.7534  -1.5396   2.6358
 3HW  C22   C   CR6   0   0.093   -3.9312  -0.9456   1.9182
 3HW  C24   C   CR16  0  -0.274   -5.7426  -1.1358   0.3315
 3HW  C26   C   CR5   0   0.422   -7.2460   0.7943  -0.1095
 3HW  C28   C   CR15  0  -0.289   -8.8893   2.0438  -0.9440
 3HW  O01   O   OH1   0  -0.588    7.2125   4.5156  -1.3299
 3HW  C03   C   CR5   0   0.148    5.3750   3.4281  -0.3965
 3HW  N04   N   N     0  -0.258    5.8038   2.2649  -0.8520
 3HW  N05   N   NR5   0  -0.452    4.9119   1.3806  -0.4381
 3HW  C06   C   CR6   0   0.309    5.0505   0.0278  -0.8247
 3HW  C07   C   CR16  0  -0.220    3.9755  -0.6288  -1.4014
 3HW  C08   C   CR6   0   0.009    4.1064  -1.9604  -1.7591
 3HW  CL0   CL  CL    0  -0.081    2.7669  -2.7712  -2.4682
 3HW  CL1   CL  CL    0  -0.082    5.4881  -4.2748  -1.9983
 3HW  C12   C   CR16  0  -0.216    6.3881  -1.9458  -1.0018
 3HW  C14   C   CR5   0   0.434    3.9037   1.9464   0.2893
 3HW  C16   C   CR16  0  -0.263    3.0674   0.0348   1.6584
 3HW  C18   C   CR6   0   0.054    0.7214  -0.1726   2.1715
 3HW  C19   C   C     0   0.167   -0.3849  -0.9040   2.8352
 3HW  N20   N   NH1   0  -0.591   -1.5244  -0.9359   2.1598
 3HW  C23   C   CR16  0  -0.298   -4.6604  -1.6889   0.9989
 3HW  C25   C   CR6   0  -0.013   -6.1168   0.1863   0.5725
 3HW  C27   C   CR15  0  -0.369   -7.8071   2.0406  -0.0361
 3HW  C29   C   CR5   0   0.234   -8.9143   0.8044  -1.5064
 3HW  C30   C   C     0   0.453   -9.8103   0.2445  -2.5085
 3HW  O31   O   OH1   0  -0.594   -9.5175  -1.0100  -2.8156
 3HW  O32   O   O     0  -0.439  -10.7175   0.8777  -2.9949
 3HW  O33   O   O     0  -0.427   -7.9176   0.0479  -0.9990
 3HW  C34   C   CR16  0  -0.300   -5.3812   0.9355   1.4960
 3HW  C35   C   CR16  0  -0.263   -4.3052   0.3760   2.1570
 3HW  S36   S   S1    0  -0.374   -0.1844  -1.5992   4.3327
 3HW  C37   C   CR16  0  -0.278    0.4752   0.9944   1.4497
 3HW  C38   C   CR16  0  -0.275    1.5155   1.6763   0.8402
 3HW  C39   C   CR15  0  -0.533    4.1780   3.2911   0.3241
 3HW  O40   O   O     0  -0.433    5.6981   5.7507  -0.2381
 3HW  H131  H   HCR6  0   0.294    7.0958  -0.1022  -0.1786
 3HW  H171  H   HCR6  0   0.263    2.2361  -1.5306   2.8515
 3HW  H211  H   HCH2  0   0.266   -2.8208  -1.3626   3.7106
 3HW  H212  H   HCH2  0   0.265   -2.7177  -2.6227   2.4936
 3HW  H241  H   HCR6  0   0.261   -6.2865  -1.7455  -0.3770
 3HW  H281  H   HCR5  0   0.285   -9.5631   2.8579  -1.1549
 3HW  H1    H   HOH1  0   0.490    7.6521   5.3693  -1.4604
 3HW  H071  H   HCR6  0   0.310    3.0435  -0.1125  -1.5872
 3HW  H121  H   HCR6  0   0.301    7.3254  -2.4616  -0.8473
 3HW  H161  H   HCR6  0   0.268    4.0758  -0.3425   1.7657
 3HW  H201  H   HNH1  0   0.547   -1.5220  -0.6145   1.2017
 3HW  H231  H   HCR6  0   0.264   -4.3835  -2.7164   0.7977
 3HW  H271  H   HCR5  0   0.273   -7.4882   2.8576   0.5903
 3HW  H2    H   HOH1  0   0.493  -10.1345  -1.3368  -3.4875
 3HW  H341  H   HCR6  0   0.254   -5.6504   1.9629   1.7034
 3HW  H351  H   HCR6  0   0.261   -3.7527   0.9742   2.8716
 3HW  H371  H   HCR6  0   0.266   -0.5268   1.3975   1.3739
 3HW  H381  H   HCR6  0   0.269    1.3062   2.5820   0.2861
 3HW  H391  H   HCR5  0   0.291    3.6141   4.0561   0.8310
 3HW  C02   C   C     0   0.506    6.0984   4.6853  -0.6392

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
 3HW  O40  C02   double    1.207  0.020  1.207
 3HW  C02  O01   single    1.322  0.020  1.322
 3HW  C02  C03   single    1.471  0.020  1.471
 3HW  C03  C39   aromatic  1.404  0.020  1.404
 3HW  C03  N04   aromatic  1.321  0.020  1.321
 3HW  C39  C14   aromatic  1.373  0.020  1.373
 3HW  O32  C30   double    1.209  0.020  1.209
 3HW  N04  N05   aromatic  1.322  0.020  1.322
 3HW  O31  C30   single    1.324  0.020  1.324
 3HW  C30  C29   single    1.456  0.020  1.456
 3HW  C16  C17   aromatic  1.382  0.020  1.382
 3HW  C16  C15   aromatic  1.396  0.020  1.396
 3HW  C14  N05   aromatic  1.366  0.020  1.366
 3HW  C14  C15   single    1.464  0.020  1.464
 3HW  N05  C06   single    1.414  0.020  1.414
 3HW  C17  C18   aromatic  1.394  0.020  1.394
 3HW  C15  C38   aromatic  1.392  0.020  1.392
 3HW  O33  C29   aromatic  1.350  0.020  1.350
 3HW  O33  C26   aromatic  1.341  0.020  1.341
 3HW  C29  C28   aromatic  1.361  0.020  1.361
 3HW  C34  C35   aromatic  1.381  0.020  1.381
 3HW  C34  C25   aromatic  1.398  0.020  1.398
 3HW  C35  C22   aromatic  1.394  0.020  1.394
 3HW  C06  C07   aromatic  1.385  0.020  1.385
 3HW  C06  C13   aromatic  1.387  0.020  1.387
 3HW  C26  C25   single    1.453  0.020  1.453
 3HW  C26  C27   aromatic  1.369  0.020  1.369
 3HW  C18  C19   single    1.483  0.020  1.483
 3HW  C18  C37   aromatic  1.394  0.020  1.394
 3HW  C38  C37   aromatic  1.385  0.020  1.385
 3HW  C28  C27   aromatic  1.413  0.020  1.413
 3HW  C25  C24   aromatic  1.395  0.020  1.395
 3HW  N20  C19   single    1.325  0.020  1.325
 3HW  N20  C21   single    1.450  0.020  1.450
 3HW  C07  C08   aromatic  1.385  0.020  1.385
 3HW  C22  C21   single    1.502  0.020  1.502
 3HW  C22  C23   aromatic  1.389  0.020  1.389
 3HW  C19  S36   double    1.663  0.020  1.663
 3HW  C13  C12   aromatic  1.383  0.020  1.383
 3HW  C24  C23   aromatic  1.387  0.020  1.387
 3HW  C08  CL0   single    1.719  0.020  1.719
 3HW  C08  C10   aromatic  1.391  0.020  1.391
 3HW  C12  C10   aromatic  1.387  0.020  1.387
 3HW  C10  CL1   single    1.718  0.020  1.718
 3HW  C13  H131  single    0.930  0.020  1.080
 3HW  C17  H171  single    0.930  0.020  1.080
 3HW  C21  H211  single    0.970  0.020  1.090
 3HW  C21  H212  single    0.970  0.020  1.090
 3HW  C24  H241  single    0.930  0.020  1.080
 3HW  C28  H281  single    0.930  0.020  1.080
 3HW  O01  H1    single    0.850  0.020  0.980
 3HW  C07  H071  single    0.930  0.020  1.080
 3HW  C12  H121  single    0.930  0.020  1.080
 3HW  C16  H161  single    0.930  0.020  1.080
 3HW  N20  H201  single    0.860  0.020  1.020
 3HW  C23  H231  single    0.930  0.020  1.080
 3HW  C27  H271  single    0.930  0.020  1.080
 3HW  O31  H2    single    0.850  0.020  0.980
 3HW  C34  H341  single    0.930  0.020  1.080
 3HW  C35  H351  single    0.930  0.020  1.080
 3HW  C37  H371  single    0.930  0.020  1.080
 3HW  C38  H381  single    0.930  0.020  1.080
 3HW  C39  H391  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
 3HW  C12   C10  CL1   119.56  3.000
 3HW  CL1   C10  C08   120.62  3.000
 3HW  C12   C10  C08   119.82  3.000
 3HW  H131  C13  C12   120.02  3.000
 3HW  H131  C13  C06   120.62  3.000
 3HW  C12   C13  C06   119.35  3.000
 3HW  C38   C15  C16   119.02  3.000
 3HW  C38   C15  C14   119.41  3.000
 3HW  C16   C15  C14   121.54  3.000
 3HW  H171  C17  C18   119.59  3.000
 3HW  H171  C17  C16   119.83  3.000
 3HW  C18   C17  C16   120.58  3.000
 3HW  H212  C21  H211  106.91  3.000
 3HW  H212  C21  N20   110.01  3.000
 3HW  H211  C21  N20   107.95  3.000
 3HW  H212  C21  C22   110.82  3.000
 3HW  H211  C21  C22   110.98  3.000
 3HW  N20   C21  C22   110.08  3.000
 3HW  C35   C22  C23   118.68  3.000
 3HW  C23   C22  C21   121.09  3.000
 3HW  C35   C22  C21   120.23  3.000
 3HW  H241  C24  C25   120.84  3.000
 3HW  H241  C24  C23   118.88  3.000
 3HW  C25   C24  C23   120.28  3.000
 3HW  O33   C26  C27   109.70  3.000
 3HW  C27   C26  C25   132.42  3.000
 3HW  O33   C26  C25   117.88  3.000
 3HW  H281  C28  C29   126.55  3.000
 3HW  H281  C28  C27   127.34  3.000
 3HW  C29   C28  C27   106.12  3.000
 3HW  H1    O01  C02   109.86  3.000
 3HW  C39   C03  N04   111.59  3.000
 3HW  N04   C03  C02   122.43  3.000
 3HW  C39   C03  C02   125.98  3.000
 3HW  N05   N04  C03   105.19  3.000
 3HW  C14   N05  C06   127.90  3.000
 3HW  C06   N05  N04   119.22  3.000
 3HW  C14   N05  N04   112.80  3.000
 3HW  C07   C06  N05   119.43  3.000
 3HW  C07   C06  C13   120.97  3.000
 3HW  N05   C06  C13   119.60  3.000
 3HW  H071  C07  C08   119.74  3.000
 3HW  H071  C07  C06   120.92  3.000
 3HW  C08   C07  C06   119.33  3.000
 3HW  CL0   C08  C07   119.11  3.000
 3HW  CL0   C08  C10   120.71  3.000
 3HW  C07   C08  C10   120.18  3.000
 3HW  H121  C12  C13   119.92  3.000
 3HW  H121  C12  C10   119.75  3.000
 3HW  C13   C12  C10   120.33  3.000
 3HW  C39   C14  N05   105.77  3.000
 3HW  N05   C14  C15   124.53  3.000
 3HW  C39   C14  C15   129.64  3.000
 3HW  H161  C16  C17   119.01  3.000
 3HW  H161  C16  C15   120.51  3.000
 3HW  C17   C16  C15   120.46  3.000
 3HW  C37   C18  C19   120.86  3.000
 3HW  C37   C18  C17   118.97  3.000
 3HW  C19   C18  C17   120.17  3.000
 3HW  S36   C19  N20   123.54  3.000
 3HW  S36   C19  C18   121.28  3.000
 3HW  N20   C19  C18   115.17  3.000
 3HW  H201  N20  C19   118.27  3.000
 3HW  H201  N20  C21   116.47  3.000
 3HW  C19   N20  C21   124.87  3.000
 3HW  H231  C23  C24   119.25  3.000
 3HW  H231  C23  C22   119.77  3.000
 3HW  C24   C23  C22   120.99  3.000
 3HW  C34   C25  C26   119.66  3.000
 3HW  C26   C25  C24   121.61  3.000
 3HW  C34   C25  C24   118.73  3.000
 3HW  H271  C27  C28   126.77  3.000
 3HW  H271  C27  C26   126.88  3.000
 3HW  C28   C27  C26   106.35  3.000
 3HW  O33   C29  C30   119.83  3.000
 3HW  O33   C29  C28   109.95  3.000
 3HW  C30   C29  C28   130.22  3.000
 3HW  O32   C30  O31   124.68  3.000
 3HW  O31   C30  C29   112.82  3.000
 3HW  O32   C30  C29   122.50  3.000
 3HW  H2    O31  C30   109.84  3.000
 3HW  C29   O33  C26   107.88  3.000
 3HW  H341  C34  C35   119.12  3.000
 3HW  H341  C34  C25   120.29  3.000
 3HW  C35   C34  C25   120.59  3.000
 3HW  H351  C35  C34   119.29  3.000
 3HW  H351  C35  C22   119.98  3.000
 3HW  C34   C35  C22   120.73  3.000
 3HW  H371  C37  C38   118.74  3.000
 3HW  H371  C37  C18   120.75  3.000
 3HW  C38   C37  C18   120.49  3.000
 3HW  H381  C38  C37   119.48  3.000
 3HW  H381  C38  C15   120.05  3.000
 3HW  C37   C38  C15   120.47  3.000
 3HW  H391  C39  C14   127.09  3.000
 3HW  H391  C39  C03   128.22  3.000
 3HW  C14   C39  C03   104.65  3.000
 3HW  O40   C02  C03   122.46  3.000
 3HW  C03   C02  O01   113.02  3.000
 3HW  O40   C02  O01   124.52  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
 3HW  CONST_01  C06   C07  C08  C10     0.00   0.0  0
 3HW  CONST_02  C06   C13  C12  C10     0.00   0.0  0
 3HW  CONST_05  C08   C07  C06  C13     0.00   0.0  0
 3HW  CONST_06  C08   C10  C12  C13     0.00   0.0  0
 3HW  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 3HW  CONST_08  C03   C39  C14  C15   180.00   0.0  0
 3HW  CONST_09  N04   N05  C14  C15   180.00   0.0  0
 3HW  CONST_10  C06   N05  C14  C15     0.00   0.0  0
 3HW  CONST_11  C18   C37  C38  C15     0.00   0.0  0
 3HW  CONST_12  C14   C15  C16  C17   180.00   0.0  0
 3HW  CONST_13  C38   C15  C16  C17     0.00   0.0  0
 3HW  CONST_14  C38   C37  C18  C17     0.00   0.0  0
 3HW  CONST_15  C25   C34  C35  C22     0.00   0.0  0
 3HW  CONST_16  C25   C24  C23  C22     0.00   0.0  0
 3HW  CONST_17  C35   C34  C25  C24     0.00   0.0  0
 3HW  CONST_18  O33   C26  C25  C24     0.00   0.0  0
 3HW  CONST_19  C27   C26  C25  C24   180.00   0.0  0
 3HW  CONST_20  C35   C22  C23  C24     0.00   0.0  0
 3HW  CONST_21  C28   C29  O33  C26     0.00   0.0  0
 3HW  CONST_22  C35   C34  C25  C26   180.00   0.0  0
 3HW  CONST_23  C23   C24  C25  C26   180.00   0.0  0
 3HW  CONST_24  C29   C28  C27  C26     0.00   0.0  0
 3HW  CONST_25  O33   C26  C27  C28     0.00   0.0  0
 3HW  CONST_26  C25   C26  C27  C28   180.00   0.0  0
 3HW  CONST_27  N05   C14  C39  C03     0.00   0.0  0
 3HW  CONST_28  C14   N05  N04  C03     0.00   0.0  0
 3HW  CONST_29  C06   N05  N04  C03   180.00   0.0  0
 3HW  CONST_30  C14   C39  C03  N04     0.00   0.0  0
 3HW  CONST_31  C39   C14  N05  N04     0.00   0.0  0
 3HW  CONST_33  C39   C03  N04  N05     0.00   0.0  0
 3HW  CONST_36  C08   C07  C06  N05   180.00   0.0  0
 3HW  CONST_37  C12   C13  C06  N05   180.00   0.0  0
 3HW  CONST_38  C39   C14  N05  C06   180.00   0.0  0
 3HW  CONST_40  C12   C13  C06  C07     0.00   0.0  0
 3HW  CONST_41  C12   C10  C08  C07     0.00   0.0  0
 3HW  CONST_42  C37   C38  C15  C14   180.00   0.0  0
 3HW  CONST_43  C37   C18  C17  C16     0.00   0.0  0
 3HW  CONST_45  C37   C38  C15  C16     0.00   0.0  0
 3HW  CONST_46  C34   C35  C22  C23     0.00   0.0  0
 3HW  CONST_47  C34   C25  C24  C23     0.00   0.0  0
 3HW  CONST_48  C29   O33  C26  C25   180.00   0.0  0
 3HW  CONST_49  C29   O33  C26  C27     0.00   0.0  0
 3HW  CONST_50  C34   C25  C26  C27     0.00   0.0  0
 3HW  CONST_51  O33   C29  C28  C27     0.00   0.0  0
 3HW  CONST_52  C34   C25  C26  O33   180.00   0.0  0
 3HW  CONST_54  CL1   C10  C12  C13   180.00   0.0  0
 3HW  CONST_55  C34   C35  C22  C21   180.00   0.0  0
 3HW  CONST_56  C24   C23  C22  C21   180.00   0.0  0
 3HW  CONST_57  C30   C29  O33  C26   180.00   0.0  0
 3HW  CONST_58  C14   C39  C03  C02   180.00   0.0  0
 3HW  CONST_59  N05   N04  C03  C02   180.00   0.0  0
 3HW  CONST_60  CL0   C08  C07  C06   180.00   0.0  0
 3HW  CONST_61  CL1   C10  C08  C07   180.00   0.0  0
 3HW  CONST_62  C12   C10  C08  CL0   180.00   0.0  0
 3HW  CONST_63  C19   C18  C17  C16   180.00   0.0  0
 3HW  CONST_64  C38   C37  C18  C19   180.00   0.0  0
 3HW  CONST_65  C30   C29  C28  C27   180.00   0.0  0
 3HW  CONST_66  H071  C07  C08  C10   180.00   0.0  0
 3HW  CONST_67  H131  C13  C12  C10   180.00   0.0  0
 3HW  CONST_68  H171  C17  C16  C15   180.00   0.0  0
 3HW  CONST_69  H391  C39  C14  C15     0.00   0.0  0
 3HW  CONST_70  H371  C37  C38  C15   180.00   0.0  0
 3HW  CONST_71  H341  C34  C35  C22   180.00   0.0  0
 3HW  CONST_72  H241  C24  C23  C22   180.00   0.0  0
 3HW  CONST_73  H281  C28  C27  C26   180.00   0.0  0
 3HW  CONST_74  H121  C12  C13  C06   180.00   0.0  0
 3HW  CONST_75  H161  C16  C15  C14     0.00   0.0  0
 3HW  CONST_76  H381  C38  C15  C14     0.00   0.0  0
 3HW  CONST_77  H351  C35  C22  C23   180.00   0.0  0
 3HW  CONST_78  H271  C27  C26  C25     0.00   0.0  0
 3HW  CONST_79  H231  C23  C24  C25   180.00   0.0  0
 3HW  CONST_80  H1    O01  C02  C03   180.00   0.0  0
 3HW  CONST_81  H2    O31  C30  C29   180.00   0.0  0
 3HW  Var_01    N20   C19  C18  C17  -143.08  30.0  2
 3HW  Var_02    O32   C30  C29  C28    -0.16  30.0  2
 3HW  Var_03    C39   C03  C02  O01   178.86  30.0  2
 3HW  Var_04    C35   C22  C21  N20   -69.52  30.0  2
 3HW  Var_05    C18   C19  N20  C21  -177.14  30.0  2
 3HW  Var_06    C19   N20  C21  C22   157.57  30.0  2

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
 3HW  plan-1  C15   0.020
 3HW  plan-1  C03   0.020
 3HW  plan-1  N04   0.020
 3HW  plan-1  N05   0.020
 3HW  plan-1  C06   0.020
 3HW  plan-1  C14   0.020
 3HW  plan-1  C39   0.020
 3HW  plan-1  H391  0.020
 3HW  plan-1  C02   0.020
 3HW  plan-2  C18   0.020
 3HW  plan-2  C19   0.020
 3HW  plan-2  N20   0.020
 3HW  plan-2  S36   0.020
 3HW  plan-3  C26   0.020
 3HW  plan-3  C28   0.020
 3HW  plan-3  C25   0.020
 3HW  plan-3  C27   0.020
 3HW  plan-3  C29   0.020
 3HW  plan-3  C30   0.020
 3HW  plan-3  O33   0.020
 3HW  plan-3  H281  0.020
 3HW  plan-3  H271  0.020
 3HW  plan-4  C10   0.020
 3HW  plan-4  C13   0.020
 3HW  plan-4  N05   0.020
 3HW  plan-4  C06   0.020
 3HW  plan-4  C07   0.020
 3HW  plan-4  C08   0.020
 3HW  plan-4  CL0   0.020
 3HW  plan-4  CL1   0.020
 3HW  plan-4  C12   0.020
 3HW  plan-4  H131  0.020
 3HW  plan-4  H071  0.020
 3HW  plan-4  H121  0.020
 3HW  plan-5  C15   0.020
 3HW  plan-5  C17   0.020
 3HW  plan-5  C14   0.020
 3HW  plan-5  C16   0.020
 3HW  plan-5  C18   0.020
 3HW  plan-5  C19   0.020
 3HW  plan-5  C37   0.020
 3HW  plan-5  C38   0.020
 3HW  plan-5  H171  0.020
 3HW  plan-5  H161  0.020
 3HW  plan-5  H371  0.020
 3HW  plan-5  H381  0.020
 3HW  plan-6  C21   0.020
 3HW  plan-6  C22   0.020
 3HW  plan-6  C24   0.020
 3HW  plan-6  C26   0.020
 3HW  plan-6  C23   0.020
 3HW  plan-6  C25   0.020
 3HW  plan-6  C34   0.020
 3HW  plan-6  C35   0.020
 3HW  plan-6  H241  0.020
 3HW  plan-6  H231  0.020
 3HW  plan-6  H341  0.020
 3HW  plan-6  H351  0.020
 3HW  plan-7  C29   0.020
 3HW  plan-7  C30   0.020
 3HW  plan-7  O31   0.020
 3HW  plan-7  O32   0.020
 3HW  plan-7  H2    0.020
 3HW  plan-8  O01   0.020
 3HW  plan-8  C03   0.020
 3HW  plan-8  O40   0.020
 3HW  plan-8  H1    0.020
 3HW  plan-8  C02   0.020

