# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 19:37:42 2021
#   Inital geometry file: a 160 line input string
#   Ligand name: 5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}methyl)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(c(Cl)c2)C(=O)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
#
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
 3HS  3HS  '5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid'  ligand  59  41  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3HS
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
 3HS  C10   C   CR6   0  -0.009   7.3351  10.1900  21.4698
 3HS  C13   C   CR16  0  -0.271   5.4404  11.3868  22.3353
 3HS  C15   C   CR6   0   0.003   7.3499  13.5528  25.4379
 3HS  C17   C   CR16  0  -0.273   9.5104  13.9676  26.4173
 3HS  C21   C   C     0   0.511  11.8594  11.1008  25.1646
 3HS  C22   C   CR6   0   0.029  12.7204  11.3300  23.9587
 3HS  C24   C   CR16  0  -0.298  14.3852  10.4252  22.4560
 3HS  C26   C   CR5   0   0.422  15.1256  11.6679  20.4579
 3HS  C28   C   CR15  0  -0.289  16.5173  11.4736  18.7326
 3HS  O01   O   OH1   0  -0.591   3.1880  16.8996  24.5268
 3HS  C03   C   CR5   0   0.162   4.4237  15.0608  23.8711
 3HS  N04   N   N     0  -0.261   4.6751  14.0678  23.0383
 3HS  N05   N   NR5   0  -0.451   5.7462  13.4650  23.5272
 3HS  C06   C   CR6   0   0.321   6.2932  12.3645  22.8270
 3HS  C07   C   CR16  0  -0.215   7.6635  12.2720  22.6342
 3HS  C08   C   CR6   0   0.013   8.1830  11.1746  21.9668
 3HS  CL1   CL  CL    0  -0.076   9.8847  11.0517  21.7586
 3HS  CL2   CL  CL    0  -0.086   7.9703   8.8270  20.6366
 3HS  C12   C   CR16  0  -0.216   5.9650  10.3060  21.6501
 3HS  C14   C   CR5   0   0.432   6.1983  14.0442  24.6804
 3HS  C16   C   CR16  0  -0.269   8.3716  14.4350  25.7841
 3HS  C18   C   CR6   0   0.117   9.6560  12.6148  26.7093
 3HS  C19   C   CH2   0  -0.401  10.9754  12.0923  27.2165
 3HS  N20   N   NH1   0  -0.608  11.9364  12.0306  26.1289
 3HS  C23   C   CR16  0  -0.262  13.5939  10.3128  23.5802
 3HS  C25   C   CR6   0  -0.009  14.3009  11.5611  21.6481
 3HS  C27   C   CR15  0  -0.361  16.0342  10.8193  19.8878
 3HS  C29   C   CR5   0   0.240  15.8721  12.6706  18.6798
 3HS  C30   C   C     0   0.456  15.9809  13.7525  17.7086
 3HS  O31   O   O     0  -0.436  16.7253  13.6950  16.7591
 3HS  O32   O   OH1   0  -0.592  15.1891  14.7753  17.9878
 3HS  O33   O   O     0  -0.427  15.0281  12.7879  19.7256
 3HS  C34   C   CR16  0  -0.239  13.4103  12.5745  21.9976
 3HS  C35   C   CR6   0  -0.063  12.6398  12.4530  23.1418
 3HS  CL3   CL  CL    0  -0.096  11.5196  13.7275  23.4915
 3HS  O37   O   O     0  -0.460  11.1808  10.0915  25.2509
 3HS  C38   C   CR16  0  -0.264   8.6088  11.7481  26.4168
 3HS  C39   C   CR16  0  -0.262   7.4626  12.2100  25.7915
 3HS  C40   C   CR15  0  -0.543   5.3551  15.0991  24.9229
 3HS  O41   O   O     0  -0.435   2.5144  15.8137  22.6877
 3HS  H131  H   HCR6  0   0.292   4.3732  11.4611  22.4895
 3HS  H171  H   HCR6  0   0.258  10.3073  14.6625  26.6558
 3HS  H241  H   HCR6  0   0.265  15.0654   9.6216  22.2083
 3HS  H281  H   HCR5  0   0.287  17.2475  11.1053  18.0308
 3HS  H1    H   HOH1  0   0.491   2.4264  17.4707  24.3453
 3HS  H071  H   HCR6  0   0.303   8.3332  13.0395  22.9959
 3HS  H121  H   HCR6  0   0.298   5.3061   9.5399  21.2661
 3HS  H161  H   HCR6  0   0.260   8.2892  15.4828  25.5246
 3HS  H191  H   HCH2  0   0.272  10.8617  11.1053  27.6635
 3HS  H192  H   HCH2  0   0.281  11.3921  12.7500  27.9783
 3HS  H201  H   HNH1  0   0.406  12.4989  12.8506  25.9689
 3HS  H231  H   HCR6  0   0.279  13.6587   9.4207  24.1890
 3HS  H271  H   HCR5  0   0.279  16.3240   9.8448  20.2440
 3HS  H2    H   HOH1  0   0.494  15.3020  15.4718  17.3233
 3HS  H341  H   HCR6  0   0.287  13.3047  13.4568  21.3817
 3HS  H381  H   HCR6  0   0.255   8.6966  10.6975  26.6607
 3HS  H391  H   HCR6  0   0.263   6.6616  11.5163  25.5687
 3HS  H401  H   HCR5  0   0.289   5.3977  15.7755  25.7599
 3HS  C02   C   C     0   0.492   3.2751  15.9448  23.6130

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
 3HS  O31  C30   double    1.208  0.020  1.208
 3HS  O32  C30   single    1.323  0.020  1.323
 3HS  C30  C29   single    1.458  0.020  1.458
 3HS  C29  C28   aromatic  1.361  0.020  1.361
 3HS  C29  O33   aromatic  1.349  0.020  1.349
 3HS  C28  C27   aromatic  1.413  0.020  1.413
 3HS  O33  C26   aromatic  1.342  0.020  1.342
 3HS  C27  C26   aromatic  1.368  0.020  1.368
 3HS  CL1  C08   single    1.719  0.020  1.719
 3HS  C26  C25   single    1.452  0.020  1.452
 3HS  C25  C34   aromatic  1.394  0.020  1.394
 3HS  C25  C24   aromatic  1.396  0.020  1.396
 3HS  C34  C35   aromatic  1.385  0.020  1.385
 3HS  C08  C07   aromatic  1.385  0.020  1.385
 3HS  C08  C10   aromatic  1.391  0.020  1.391
 3HS  CL2  C10   single    1.719  0.020  1.719
 3HS  C07  C06   aromatic  1.387  0.020  1.387
 3HS  C24  C23   aromatic  1.379  0.020  1.379
 3HS  CL3  C35   single    1.732  0.020  1.732
 3HS  C35  C22   aromatic  1.391  0.020  1.391
 3HS  C10  C12   aromatic  1.387  0.020  1.387
 3HS  C23  C22   aromatic  1.393  0.020  1.393
 3HS  C22  C21   single    1.499  0.020  1.499
 3HS  C06  N05   single    1.414  0.020  1.414
 3HS  C06  C13   aromatic  1.387  0.020  1.387
 3HS  O41  C02   double    1.205  0.020  1.205
 3HS  N04  N05   aromatic  1.323  0.020  1.323
 3HS  N04  C03   aromatic  1.320  0.020  1.320
 3HS  C12  C13   aromatic  1.383  0.020  1.383
 3HS  N05  C14   aromatic  1.367  0.020  1.367
 3HS  O37  C21   double    1.219  0.020  1.219
 3HS  C02  C03   single    1.472  0.020  1.472
 3HS  C02  O01   single    1.324  0.020  1.324
 3HS  C21  N20   single    1.342  0.020  1.342
 3HS  C03  C40   aromatic  1.405  0.020  1.405
 3HS  C14  C40   aromatic  1.372  0.020  1.372
 3HS  C14  C15   single    1.463  0.020  1.463
 3HS  C16  C15   aromatic  1.394  0.020  1.394
 3HS  C16  C17   aromatic  1.384  0.020  1.384
 3HS  C15  C39   aromatic  1.393  0.020  1.393
 3HS  N20  C19   single    1.453  0.020  1.453
 3HS  C17  C18   aromatic  1.392  0.020  1.392
 3HS  C39  C38   aromatic  1.385  0.020  1.385
 3HS  C18  C38   aromatic  1.390  0.020  1.390
 3HS  C18  C19   single    1.507  0.020  1.507
 3HS  C13  H131  single    0.930  0.020  1.080
 3HS  C17  H171  single    0.930  0.020  1.080
 3HS  C24  H241  single    0.930  0.020  1.080
 3HS  C28  H281  single    0.930  0.020  1.080
 3HS  O01  H1    single    0.850  0.020  0.980
 3HS  C07  H071  single    0.930  0.020  1.080
 3HS  C12  H121  single    0.930  0.020  1.080
 3HS  C16  H161  single    0.930  0.020  1.080
 3HS  C19  H191  single    0.970  0.020  1.090
 3HS  C19  H192  single    0.970  0.020  1.090
 3HS  N20  H201  single    0.860  0.020  1.020
 3HS  C23  H231  single    0.930  0.020  1.080
 3HS  C27  H271  single    0.930  0.020  1.080
 3HS  O32  H2    single    0.850  0.020  0.980
 3HS  C34  H341  single    0.930  0.020  1.080
 3HS  C38  H381  single    0.930  0.020  1.080
 3HS  C39  H391  single    0.930  0.020  1.080
 3HS  C40  H401  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
 3HS  C12   C10  CL2   119.63  3.000
 3HS  C12   C10  C08   119.77  3.000
 3HS  CL2   C10  C08   120.60  3.000
 3HS  H131  C13  C12   119.93  3.000
 3HS  H131  C13  C06   120.52  3.000
 3HS  C12   C13  C06   119.55  3.000
 3HS  C39   C15  C16   119.20  3.000
 3HS  C39   C15  C14   121.24  3.000
 3HS  C16   C15  C14   119.53  3.000
 3HS  H171  C17  C18   120.01  3.000
 3HS  H171  C17  C16   119.28  3.000
 3HS  C18   C17  C16   120.68  3.000
 3HS  O37   C21  N20   123.69  3.000
 3HS  N20   C21  C22   116.05  3.000
 3HS  O37   C21  C22   120.20  3.000
 3HS  C35   C22  C23   117.79  3.000
 3HS  C23   C22  C21   117.83  3.000
 3HS  C35   C22  C21   124.23  3.000
 3HS  H241  C24  C25   120.66  3.000
 3HS  H241  C24  C23   119.13  3.000
 3HS  C25   C24  C23   120.21  3.000
 3HS  O33   C26  C27   109.80  3.000
 3HS  C27   C26  C25   132.33  3.000
 3HS  O33   C26  C25   117.88  3.000
 3HS  H281  C28  C29   126.63  3.000
 3HS  H281  C28  C27   127.29  3.000
 3HS  C29   C28  C27   106.08  3.000
 3HS  H1    O01  C02   110.32  3.000
 3HS  C40   C03  N04   111.50  3.000
 3HS  C40   C03  C02   129.18  3.000
 3HS  N04   C03  C02   119.32  3.000
 3HS  N05   N04  C03   105.30  3.000
 3HS  C14   N05  C06   128.26  3.000
 3HS  C14   N05  N04   112.73  3.000
 3HS  C06   N05  N04   118.99  3.000
 3HS  C07   C06  N05   120.19  3.000
 3HS  N05   C06  C13   119.08  3.000
 3HS  C07   C06  C13   120.73  3.000
 3HS  H071  C07  C08   119.42  3.000
 3HS  H071  C07  C06   121.22  3.000
 3HS  C08   C07  C06   119.36  3.000
 3HS  CL1   C08  C07   119.09  3.000
 3HS  C07   C08  C10   120.27  3.000
 3HS  CL1   C08  C10   120.64  3.000
 3HS  H121  C12  C13   119.91  3.000
 3HS  H121  C12  C10   119.79  3.000
 3HS  C13   C12  C10   120.30  3.000
 3HS  C40   C14  N05   105.76  3.000
 3HS  C40   C14  C15   130.56  3.000
 3HS  N05   C14  C15   123.68  3.000
 3HS  H161  C16  C17   119.93  3.000
 3HS  H161  C16  C15   119.83  3.000
 3HS  C17   C16  C15   120.20  3.000
 3HS  C38   C18  C19   120.93  3.000
 3HS  C19   C18  C17   119.95  3.000
 3HS  C38   C18  C17   118.89  3.000
 3HS  H192  C19  H191  107.45  3.000
 3HS  H192  C19  N20   107.23  3.000
 3HS  H191  C19  N20   109.75  3.000
 3HS  H192  C19  C18   111.16  3.000
 3HS  H191  C19  C18   111.15  3.000
 3HS  N20   C19  C18   110.00  3.000
 3HS  H201  N20  C19   116.99  3.000
 3HS  H201  N20  C21   118.81  3.000
 3HS  C19   N20  C21   121.97  3.000
 3HS  H231  C23  C24   119.44  3.000
 3HS  H231  C23  C22   119.13  3.000
 3HS  C24   C23  C22   121.43  3.000
 3HS  C34   C25  C26   121.00  3.000
 3HS  C34   C25  C24   119.01  3.000
 3HS  C26   C25  C24   119.98  3.000
 3HS  H271  C27  C28   126.68  3.000
 3HS  H271  C27  C26   127.02  3.000
 3HS  C28   C27  C26   106.30  3.000
 3HS  O33   C29  C30   119.91  3.000
 3HS  O33   C29  C28   110.06  3.000
 3HS  C30   C29  C28   130.03  3.000
 3HS  O32   C30  O31   124.85  3.000
 3HS  O32   C30  C29   112.85  3.000
 3HS  O31   C30  C29   122.30  3.000
 3HS  H2    O32  C30   109.94  3.000
 3HS  C29   O33  C26   107.77  3.000
 3HS  H341  C34  C35   119.21  3.000
 3HS  H341  C34  C25   120.86  3.000
 3HS  C35   C34  C25   119.93  3.000
 3HS  CL3   C35  C34   117.51  3.000
 3HS  CL3   C35  C22   120.85  3.000
 3HS  C34   C35  C22   121.59  3.000
 3HS  H381  C38  C39   119.52  3.000
 3HS  H381  C38  C18   119.78  3.000
 3HS  C39   C38  C18   120.69  3.000
 3HS  H391  C39  C38   119.44  3.000
 3HS  H391  C39  C15   120.36  3.000
 3HS  C38   C39  C15   120.20  3.000
 3HS  H401  C40  C14   126.58  3.000
 3HS  H401  C40  C03   128.68  3.000
 3HS  C14   C40  C03   104.71  3.000
 3HS  O41   C02  C03   124.18  3.000
 3HS  C03   C02  O01   111.30  3.000
 3HS  O41   C02  O01   124.53  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
 3HS  CONST_01  C06   C07  C08  C10     0.00   0.0  0
 3HS  CONST_02  C06   C13  C12  C10     0.00   0.0  0
 3HS  CONST_03  C08   C07  C06  C13     0.00   0.0  0
 3HS  CONST_06  C08   C10  C12  C13     0.00   0.0  0
 3HS  CONST_07  C06   N05  C14  C15     0.00   0.0  0
 3HS  CONST_08  N04   N05  C14  C15   180.00   0.0  0
 3HS  CONST_09  C03   C40  C14  C15   180.00   0.0  0
 3HS  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 3HS  CONST_11  C18   C38  C39  C15     0.00   0.0  0
 3HS  CONST_12  C14   C15  C16  C17   180.00   0.0  0
 3HS  CONST_13  C39   C15  C16  C17     0.00   0.0  0
 3HS  CONST_14  C39   C38  C18  C17     0.00   0.0  0
 3HS  CONST_15  C25   C34  C35  C22     0.00   0.0  0
 3HS  CONST_16  C25   C24  C23  C22     0.00   0.0  0
 3HS  CONST_17  O33   C26  C25  C24   180.00   0.0  0
 3HS  CONST_18  C27   C26  C25  C24     0.00   0.0  0
 3HS  CONST_19  C35   C34  C25  C24     0.00   0.0  0
 3HS  CONST_20  C35   C22  C23  C24     0.00   0.0  0
 3HS  CONST_21  C28   C29  O33  C26     0.00   0.0  0
 3HS  CONST_22  C29   C28  C27  C26     0.00   0.0  0
 3HS  CONST_23  C35   C34  C25  C26   180.00   0.0  0
 3HS  CONST_24  C23   C24  C25  C26   180.00   0.0  0
 3HS  CONST_25  O33   C26  C27  C28     0.00   0.0  0
 3HS  CONST_26  C25   C26  C27  C28   180.00   0.0  0
 3HS  CONST_27  C06   N05  N04  C03   180.00   0.0  0
 3HS  CONST_28  C14   N05  N04  C03     0.00   0.0  0
 3HS  CONST_29  N05   C14  C40  C03     0.00   0.0  0
 3HS  CONST_31  C40   C14  N05  N04     0.00   0.0  0
 3HS  CONST_32  C14   C40  C03  N04     0.00   0.0  0
 3HS  CONST_33  C08   C07  C06  N05   180.00   0.0  0
 3HS  CONST_34  C12   C13  C06  N05   180.00   0.0  0
 3HS  CONST_35  C40   C03  N04  N05     0.00   0.0  0
 3HS  CONST_38  C40   C14  N05  C06   180.00   0.0  0
 3HS  CONST_39  C12   C10  C08  C07     0.00   0.0  0
 3HS  CONST_41  C12   C13  C06  C07     0.00   0.0  0
 3HS  CONST_42  C38   C39  C15  C14   180.00   0.0  0
 3HS  CONST_44  C38   C39  C15  C16     0.00   0.0  0
 3HS  CONST_45  C38   C18  C17  C16     0.00   0.0  0
 3HS  CONST_46  C34   C25  C24  C23     0.00   0.0  0
 3HS  CONST_47  C34   C35  C22  C23     0.00   0.0  0
 3HS  CONST_48  C29   O33  C26  C25   180.00   0.0  0
 3HS  CONST_49  O33   C29  C28  C27     0.00   0.0  0
 3HS  CONST_50  C29   O33  C26  C27     0.00   0.0  0
 3HS  CONST_51  C34   C25  C26  C27   180.00   0.0  0
 3HS  CONST_52  C34   C25  C26  O33     0.00   0.0  0
 3HS  CONST_54  CL2   C10  C12  C13   180.00   0.0  0
 3HS  CONST_55  C34   C35  C22  C21   180.00   0.0  0
 3HS  CONST_56  C24   C23  C22  C21   180.00   0.0  0
 3HS  CONST_57  C30   C29  O33  C26   180.00   0.0  0
 3HS  CONST_58  N05   N04  C03  C02   180.00   0.0  0
 3HS  CONST_59  C14   C40  C03  C02   180.00   0.0  0
 3HS  CONST_60  CL1   C08  C07  C06   180.00   0.0  0
 3HS  CONST_61  CL2   C10  C08  C07   180.00   0.0  0
 3HS  CONST_62  C12   C10  C08  CL1   180.00   0.0  0
 3HS  CONST_63  C19   C18  C17  C16   180.00   0.0  0
 3HS  CONST_64  C39   C38  C18  C19   180.00   0.0  0
 3HS  CONST_65  CL3   C35  C22  C23   180.00   0.0  0
 3HS  CONST_66  CL3   C35  C34  C25   180.00   0.0  0
 3HS  CONST_67  C30   C29  C28  C27   180.00   0.0  0
 3HS  CONST_68  H071  C07  C08  C10   180.00   0.0  0
 3HS  CONST_69  H131  C13  C12  C10   180.00   0.0  0
 3HS  CONST_70  H401  C40  C14  C15     0.00   0.0  0
 3HS  CONST_71  H171  C17  C16  C15   180.00   0.0  0
 3HS  CONST_72  H381  C38  C39  C15   180.00   0.0  0
 3HS  CONST_73  H341  C34  C35  C22   180.00   0.0  0
 3HS  CONST_74  H241  C24  C23  C22   180.00   0.0  0
 3HS  CONST_75  H281  C28  C27  C26   180.00   0.0  0
 3HS  CONST_76  H121  C12  C13  C06   180.00   0.0  0
 3HS  CONST_77  H161  C16  C15  C14     0.00   0.0  0
 3HS  CONST_78  H391  C39  C15  C14     0.00   0.0  0
 3HS  CONST_79  H271  C27  C26  C25     0.00   0.0  0
 3HS  CONST_80  H231  C23  C24  C25   180.00   0.0  0
 3HS  CONST_81  C19   N20  C21  C22   180.00   0.0  0
 3HS  CONST_82  H201  N20  C21  C22     0.00   0.0  0
 3HS  CONST_83  H1    O01  C02  C03   180.00   0.0  0
 3HS  CONST_84  H2    O32  C30  C29   180.00   0.0  0
 3HS  Var_01    N20   C19  C18  C17   -74.52  30.0  2
 3HS  Var_02    O31   C30  C29  C28    -0.01  30.0  3
 3HS  Var_03    N04   C03  C02  O01  -178.63  30.0  2
 3HS  Var_04    C35   C22  C21  N20   -59.13  30.0  2
 3HS  Var_05    C18   C19  N20  C21   -73.01  30.0  3

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
 3HS  plan-1  C15   0.020
 3HS  plan-1  C03   0.020
 3HS  plan-1  N04   0.020
 3HS  plan-1  N05   0.020
 3HS  plan-1  C06   0.020
 3HS  plan-1  C14   0.020
 3HS  plan-1  C40   0.020
 3HS  plan-1  H401  0.020
 3HS  plan-1  C02   0.020
 3HS  plan-2  C26   0.020
 3HS  plan-2  C28   0.020
 3HS  plan-2  C25   0.020
 3HS  plan-2  C27   0.020
 3HS  plan-2  C29   0.020
 3HS  plan-2  C30   0.020
 3HS  plan-2  O33   0.020
 3HS  plan-2  H281  0.020
 3HS  plan-2  H271  0.020
 3HS  plan-3  C10   0.020
 3HS  plan-3  C13   0.020
 3HS  plan-3  N05   0.020
 3HS  plan-3  C06   0.020
 3HS  plan-3  C07   0.020
 3HS  plan-3  C08   0.020
 3HS  plan-3  CL1   0.020
 3HS  plan-3  CL2   0.020
 3HS  plan-3  C12   0.020
 3HS  plan-3  H131  0.020
 3HS  plan-3  H071  0.020
 3HS  plan-3  H121  0.020
 3HS  plan-4  C15   0.020
 3HS  plan-4  C17   0.020
 3HS  plan-4  C14   0.020
 3HS  plan-4  C16   0.020
 3HS  plan-4  C18   0.020
 3HS  plan-4  C19   0.020
 3HS  plan-4  C38   0.020
 3HS  plan-4  C39   0.020
 3HS  plan-4  H171  0.020
 3HS  plan-4  H161  0.020
 3HS  plan-4  H381  0.020
 3HS  plan-4  H391  0.020
 3HS  plan-5  C21   0.020
 3HS  plan-5  C22   0.020
 3HS  plan-5  C24   0.020
 3HS  plan-5  C26   0.020
 3HS  plan-5  C23   0.020
 3HS  plan-5  C25   0.020
 3HS  plan-5  C34   0.020
 3HS  plan-5  C35   0.020
 3HS  plan-5  CL3   0.020
 3HS  plan-5  H241  0.020
 3HS  plan-5  H231  0.020
 3HS  plan-5  H341  0.020
 3HS  plan-6  C21   0.020
 3HS  plan-6  C22   0.020
 3HS  plan-6  C19   0.020
 3HS  plan-6  N20   0.020
 3HS  plan-6  O37   0.020
 3HS  plan-6  H201  0.020
 3HS  plan-7  C29   0.020
 3HS  plan-7  C30   0.020
 3HS  plan-7  O31   0.020
 3HS  plan-7  O32   0.020
 3HS  plan-7  H2    0.020
 3HS  plan-8  O01   0.020
 3HS  plan-8  C03   0.020
 3HS  plan-8  O41   0.020
 3HS  plan-8  H1    0.020
 3HS  plan-8  C02   0.020

