# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:23:01 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4ccnn4c5ccc(Cl)c(Cl)c5
#
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
 1XU  1XU  '5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid'  ligand  56  38  .  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_1XU
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
 1XU  C01  C   CR15  0  -0.058   5.3296   2.8274  -3.5443
 1XU  C02  C   CR15  0  -0.539   4.2705   1.9374  -3.7821
 1XU  C03  C   CR5   0   0.416   4.1486   1.2130  -2.6183
 1XU  N04  N   NR5   0  -0.458   5.1155   1.6856  -1.7835
 1XU  N05  N   N     0  -0.269   5.8323   2.6676  -2.3389
 1XU  C06  C   CR6   0   0.315   5.4675   1.2248  -0.4987
 1XU  C07  C   CR6   0   0.028   3.1591   0.1950  -2.2599
 1XU  C08  C   CR16  0  -0.263   5.5918  -0.1342  -0.2440
 1XU  C09  C   CR16  0  -0.212   5.9285  -0.5625   1.0277
 1XU  C10  C   CR6   0  -0.006   6.1614   0.3576   2.0383
 1XU  C11  C   CR6   0   0.006   6.0537   1.7183   1.7698
 1XU  C12  C   CR16  0  -0.236   5.6999   2.1541   0.5039
 1XU  CL1  CL  CL    0  -0.086   6.3429   2.8802   3.0045
 1XU  CL2  CL  CL    0  -0.087   6.5912  -0.1962   3.6080
 1XU  C15  C   CR16  0  -0.263   2.4778   0.2346  -1.0415
 1XU  C16  C   CR16  0  -0.263   1.5275  -0.7236  -0.7405
 1XU  C17  C   CR6   0   0.069   1.2250  -1.7383  -1.6475
 1XU  C18  C   CR16  0  -0.288   1.8912  -1.7674  -2.8654
 1XU  C19  C   CR16  0  -0.273   2.8530  -0.8144  -3.1684
 1XU  C20  C   CH2   0  -0.334   0.1999  -2.7806  -1.3019
 1XU  N21  N   NH1   0  -0.530  -1.0940  -2.1666  -1.0771
 1XU  C22  C   C     0   0.145  -2.0319  -2.6491  -0.2809
 1XU  C23  C   CR6   0   0.078  -3.2325  -1.7821  -0.1536
 1XU  C24  C   CR16  0  -0.261  -3.1293  -0.5858   0.5495
 1XU  C25  C   CR16  0  -0.270  -4.2280   0.2319   0.7409
 1XU  C26  C   CR6   0  -0.013  -5.4677  -0.1281   0.2117
 1XU  C27  C   CR16  0  -0.259  -5.5756  -1.3139  -0.5156
 1XU  C28  C   CR6   0  -0.058  -4.4711  -2.1254  -0.6886
 1XU  S29  S   S1    0  -0.309  -1.9172  -4.0485   0.5973
 1XU  C30  C   CR5   0   0.425  -6.6448   0.7021   0.3970
 1XU  C31  C   CR15  0  -0.364  -7.9494   0.5545   0.0132
 1XU  C32  C   CR15  0  -0.288  -8.6345   1.6929   0.4929
 1XU  C33  C   CR5   0   0.238  -7.7033   2.4516   1.1329
 1XU  O34  O   O     0  -0.425  -6.4970   1.8504   1.0738
 1XU  C35  C   C     0   0.456  -7.8452   3.7299   1.8191
 1XU  O36  O   OH1   0  -0.592  -6.7036   4.1733   2.3204
 1XU  O37  O   O     0  -0.436  -8.9056   4.3019   1.9065
 1XU  CL3  CL  CL    0  -0.105  -4.6444  -3.5687  -1.6212
 1XU  H1   H   HCR5  0   0.272   5.7384   3.5739  -4.2079
 1XU  H2   H   HCR5  0   0.277   3.6527   1.8566  -4.6609
 1XU  H3   H   HCR6  0   0.296   5.4407  -0.8627  -1.0282
 1XU  H4   H   HCR6  0   0.298   6.0254  -1.6196   1.2320
 1XU  H5   H   HCR6  0   0.302   5.6022   3.2119   0.3033
 1XU  H6   H   HCR6  0   0.266   2.6748   1.0228  -0.3265
 1XU  H7   H   HCR6  0   0.261   1.0143  -0.6783   0.2126
 1XU  H8   H   HCR6  0   0.263   1.6669  -2.5442  -3.5859
 1XU  H9   H   HCR6  0   0.262   3.3737  -0.8616  -4.1161
 1XU  H10  H   HCH2  0   0.279   0.1234  -3.5302  -2.0933
 1XU  H11  H   HCH2  0   0.277   0.4784  -3.3084  -0.3881
 1XU  H12  H   HNH1  0   0.425  -1.3081  -1.3363  -1.6128
 1XU  H13  H   HCR6  0   0.280  -2.1735  -0.2973   0.9676
 1XU  H14  H   HCR6  0   0.272  -4.1075   1.1464   1.3046
 1XU  H15  H   HCR6  0   0.281  -6.5206  -1.6087  -0.9516
 1XU  H16  H   HCR5  0   0.279  -8.3735  -0.2670  -0.5402
 1XU  H17  H   HCR5  0   0.287  -9.6814   1.9219   0.3795
 1XU  H18  H   HOH1  0   0.494  -6.8466   5.0204   2.7689

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
 1XU  O37  C35  double    1.208  0.020  1.208
 1XU  C01  C02  aromatic  1.404  0.020  1.404
 1XU  C01  N05  aromatic  1.316  0.020  1.316
 1XU  C02  C03  aromatic  1.376  0.020  1.376
 1XU  O36  C35  single    1.323  0.020  1.323
 1XU  C35  C33  single    1.458  0.020  1.458
 1XU  N05  N04  aromatic  1.337  0.020  1.337
 1XU  C03  N04  aromatic  1.362  0.020  1.362
 1XU  C03  C07  single    1.464  0.020  1.464
 1XU  C15  C07  aromatic  1.397  0.020  1.397
 1XU  C15  C16  aromatic  1.383  0.020  1.383
 1XU  C33  O34  aromatic  1.349  0.020  1.349
 1XU  C33  C32  aromatic  1.361  0.020  1.361
 1XU  N04  C06  single    1.410  0.020  1.410
 1XU  O34  C30  aromatic  1.341  0.020  1.341
 1XU  C07  C19  aromatic  1.392  0.020  1.392
 1XU  C16  C17  aromatic  1.394  0.020  1.394
 1XU  CL3  C28  single    1.727  0.020  1.727
 1XU  C32  C31  aromatic  1.413  0.020  1.413
 1XU  C27  C28  aromatic  1.381  0.020  1.381
 1XU  C27  C26  aromatic  1.395  0.020  1.395
 1XU  C30  C26  single    1.452  0.020  1.452
 1XU  C30  C31  aromatic  1.368  0.020  1.368
 1XU  C06  C12  aromatic  1.387  0.020  1.387
 1XU  C06  C08  aromatic  1.388  0.020  1.388
 1XU  C28  C23  aromatic  1.392  0.020  1.392
 1XU  C19  C18  aromatic  1.387  0.020  1.387
 1XU  C17  C18  aromatic  1.388  0.020  1.388
 1XU  C17  C20  single    1.502  0.020  1.502
 1XU  C12  C11  aromatic  1.385  0.020  1.385
 1XU  C26  C25  aromatic  1.395  0.020  1.395
 1XU  N21  C20  single    1.450  0.020  1.450
 1XU  N21  C22  single    1.322  0.020  1.322
 1XU  C08  C09  aromatic  1.383  0.020  1.383
 1XU  C23  C22  single    1.486  0.020  1.486
 1XU  C23  C24  aromatic  1.391  0.020  1.391
 1XU  C25  C24  aromatic  1.383  0.020  1.383
 1XU  C22  S29  double    1.656  0.020  1.656
 1XU  C11  CL1  single    1.720  0.020  1.720
 1XU  C11  C10  aromatic  1.391  0.020  1.391
 1XU  C09  C10  aromatic  1.386  0.020  1.386
 1XU  C10  CL2  single    1.719  0.020  1.719
 1XU  C01  H1   single    0.930  0.020  1.080
 1XU  C02  H2   single    0.930  0.020  1.080
 1XU  C08  H3   single    0.930  0.020  1.080
 1XU  C09  H4   single    0.930  0.020  1.080
 1XU  C12  H5   single    0.930  0.020  1.080
 1XU  C15  H6   single    0.930  0.020  1.080
 1XU  C16  H7   single    0.930  0.020  1.080
 1XU  C18  H8   single    0.930  0.020  1.080
 1XU  C19  H9   single    0.930  0.020  1.080
 1XU  C20  H10  single    0.970  0.020  1.090
 1XU  C20  H11  single    0.970  0.020  1.090
 1XU  N21  H12  single    0.860  0.020  1.020
 1XU  C24  H13  single    0.930  0.020  1.080
 1XU  C25  H14  single    0.930  0.020  1.080
 1XU  C27  H15  single    0.930  0.020  1.080
 1XU  C31  H16  single    0.930  0.020  1.080
 1XU  C32  H17  single    0.930  0.020  1.080
 1XU  O36  H18  single    0.850  0.020  0.980

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
 1XU  H1   C01  N05  120.17  3.000
 1XU  H1   C01  C02  128.33  3.000
 1XU  N05  C01  C02  111.50  3.000
 1XU  H2   C02  C03  126.84  3.000
 1XU  H2   C02  C01  128.21  3.000
 1XU  C03  C02  C01  104.91  3.000
 1XU  C07  C03  N04  124.81  3.000
 1XU  C07  C03  C02  129.26  3.000
 1XU  N04  C03  C02  105.83  3.000
 1XU  C06  N04  N05  119.01  3.000
 1XU  C06  N04  C03  128.50  3.000
 1XU  N05  N04  C03  112.39  3.000
 1XU  N04  N05  C01  105.36  3.000
 1XU  C12  C06  C08  120.56  3.000
 1XU  C08  C06  N04  120.64  3.000
 1XU  C12  C06  N04  118.80  3.000
 1XU  C19  C07  C15  118.85  3.000
 1XU  C19  C07  C03  119.54  3.000
 1XU  C15  C07  C03  121.58  3.000
 1XU  H3   C08  C09  119.49  3.000
 1XU  H3   C08  C06  120.94  3.000
 1XU  C09  C08  C06  119.57  3.000
 1XU  H4   C09  C10  119.75  3.000
 1XU  H4   C09  C08  119.89  3.000
 1XU  C10  C09  C08  120.36  3.000
 1XU  CL2  C10  C11  120.71  3.000
 1XU  CL2  C10  C09  119.59  3.000
 1XU  C11  C10  C09  119.70  3.000
 1XU  CL1  C11  C12  119.11  3.000
 1XU  CL1  C11  C10  120.61  3.000
 1XU  C12  C11  C10  120.27  3.000
 1XU  H5   C12  C11  120.04  3.000
 1XU  H5   C12  C06  120.43  3.000
 1XU  C11  C12  C06  119.53  3.000
 1XU  H6   C15  C16  119.08  3.000
 1XU  H6   C15  C07  120.54  3.000
 1XU  C16  C15  C07  120.37  3.000
 1XU  H7   C16  C17  120.00  3.000
 1XU  H7   C16  C15  119.21  3.000
 1XU  C17  C16  C15  120.79  3.000
 1XU  C20  C17  C18  120.98  3.000
 1XU  C20  C17  C16  120.22  3.000
 1XU  C18  C17  C16  118.80  3.000
 1XU  H8   C18  C19  119.40  3.000
 1XU  H8   C18  C17  119.95  3.000
 1XU  C19  C18  C17  120.65  3.000
 1XU  H9   C19  C18  119.65  3.000
 1XU  H9   C19  C07  119.82  3.000
 1XU  C18  C19  C07  120.53  3.000
 1XU  H11  C20  H10  107.01  3.000
 1XU  H11  C20  N21  107.63  3.000
 1XU  H10  C20  N21  109.90  3.000
 1XU  H11  C20  C17  110.74  3.000
 1XU  H10  C20  C17  110.92  3.000
 1XU  N21  C20  C17  110.53  3.000
 1XU  H12  N21  C22  117.95  3.000
 1XU  H12  N21  C20  117.05  3.000
 1XU  C22  N21  C20  124.90  3.000
 1XU  S29  C22  C23  120.22  3.000
 1XU  S29  C22  N21  125.37  3.000
 1XU  C23  C22  N21  114.33  3.000
 1XU  C28  C23  C24  118.17  3.000
 1XU  C24  C23  C22  119.00  3.000
 1XU  C28  C23  C22  122.81  3.000
 1XU  H13  C24  C25  119.37  3.000
 1XU  H13  C24  C23  119.34  3.000
 1XU  C25  C24  C23  121.29  3.000
 1XU  H14  C25  C26  121.01  3.000
 1XU  H14  C25  C24  118.93  3.000
 1XU  C26  C25  C24  120.06  3.000
 1XU  C30  C26  C27  119.32  3.000
 1XU  C30  C26  C25  121.62  3.000
 1XU  C27  C26  C25  119.06  3.000
 1XU  H15  C27  C28  119.20  3.000
 1XU  H15  C27  C26  120.62  3.000
 1XU  C28  C27  C26  120.18  3.000
 1XU  CL3  C28  C27  118.58  3.000
 1XU  C27  C28  C23  121.22  3.000
 1XU  CL3  C28  C23  120.18  3.000
 1XU  O34  C30  C31  109.82  3.000
 1XU  C31  C30  C26  132.50  3.000
 1XU  O34  C30  C26  117.68  3.000
 1XU  H16  C31  C32  126.72  3.000
 1XU  H16  C31  C30  127.00  3.000
 1XU  C32  C31  C30  106.28  3.000
 1XU  H17  C32  C33  126.56  3.000
 1XU  H17  C32  C31  127.35  3.000
 1XU  C33  C32  C31  106.09  3.000
 1XU  C35  C33  O34  119.89  3.000
 1XU  O34  C33  C32  110.04  3.000
 1XU  C35  C33  C32  130.06  3.000
 1XU  C33  O34  C30  107.76  3.000
 1XU  O37  C35  O36  124.83  3.000
 1XU  O36  C35  C33  112.84  3.000
 1XU  O37  C35  C33  122.33  3.000
 1XU  H18  O36  C35  109.93  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
 1XU  CONST_01  N04  C03  C02  C01     0.00   0.0  0
 1XU  CONST_02  C07  C03  C02  C01   180.00   0.0  0
 1XU  CONST_03  C03  N04  N05  C01     0.00   0.0  0
 1XU  CONST_04  C06  N04  N05  C01   180.00   0.0  0
 1XU  CONST_05  N04  N05  C01  C02     0.00   0.0  0
 1XU  CONST_06  N05  N04  C03  C02     0.00   0.0  0
 1XU  CONST_07  C06  N04  C03  C02   180.00   0.0  0
 1XU  CONST_10  N05  C01  C02  C03     0.00   0.0  0
 1XU  CONST_13  C16  C15  C07  C03   180.00   0.0  0
 1XU  CONST_14  C18  C19  C07  C03   180.00   0.0  0
 1XU  CONST_17  C11  C12  C06  N04   180.00   0.0  0
 1XU  CONST_18  C09  C08  C06  N04   180.00   0.0  0
 1XU  CONST_19  C07  C03  N04  N05   180.00   0.0  0
 1XU  CONST_22  C07  C03  N04  C06     0.00   0.0  0
 1XU  CONST_23  C10  C11  C12  C06     0.00   0.0  0
 1XU  CONST_24  C10  C09  C08  C06     0.00   0.0  0
 1XU  CONST_25  C17  C16  C15  C07     0.00   0.0  0
 1XU  CONST_26  C17  C18  C19  C07     0.00   0.0  0
 1XU  CONST_27  C11  C12  C06  C08     0.00   0.0  0
 1XU  CONST_28  C11  C10  C09  C08     0.00   0.0  0
 1XU  CONST_29  C12  C06  C08  C09     0.00   0.0  0
 1XU  CONST_30  C12  C11  C10  C09     0.00   0.0  0
 1XU  CONST_31  C18  C19  C07  C15     0.00   0.0  0
 1XU  CONST_32  C18  C17  C16  C15     0.00   0.0  0
 1XU  CONST_33  C19  C07  C15  C16     0.00   0.0  0
 1XU  CONST_34  C19  C18  C17  C16     0.00   0.0  0
 1XU  CONST_35  C26  C27  C28  C23     0.00   0.0  0
 1XU  CONST_36  C26  C25  C24  C23     0.00   0.0  0
 1XU  CONST_37  C27  C28  C23  C24     0.00   0.0  0
 1XU  CONST_38  C27  C26  C25  C24     0.00   0.0  0
 1XU  CONST_39  C30  C26  C25  C24   180.00   0.0  0
 1XU  CONST_40  C28  C27  C26  C25     0.00   0.0  0
 1XU  CONST_41  O34  C30  C26  C25     0.00   0.0  0
 1XU  CONST_42  C31  C30  C26  C25   180.00   0.0  0
 1XU  CONST_43  C28  C23  C24  C25     0.00   0.0  0
 1XU  CONST_44  C33  O34  C30  C26   180.00   0.0  0
 1XU  CONST_45  C32  C31  C30  C26   180.00   0.0  0
 1XU  CONST_46  O34  C30  C26  C27   180.00   0.0  0
 1XU  CONST_47  C31  C30  C26  C27     0.00   0.0  0
 1XU  CONST_48  C30  C26  C27  C28   180.00   0.0  0
 1XU  CONST_49  C32  C33  O34  C30     0.00   0.0  0
 1XU  CONST_50  C33  C32  C31  C30     0.00   0.0  0
 1XU  CONST_51  O34  C33  C32  C31     0.00   0.0  0
 1XU  CONST_52  C33  O34  C30  C31     0.00   0.0  0
 1XU  CONST_53  O34  C30  C31  C32     0.00   0.0  0
 1XU  CONST_54  CL1  C11  C12  C06   180.00   0.0  0
 1XU  CONST_55  CL2  C10  C09  C08   180.00   0.0  0
 1XU  CONST_56  CL1  C11  C10  C09   180.00   0.0  0
 1XU  CONST_57  CL2  C10  C11  C12   180.00   0.0  0
 1XU  CONST_58  C20  C17  C16  C15   180.00   0.0  0
 1XU  CONST_59  C20  C17  C18  C19   180.00   0.0  0
 1XU  CONST_60  C27  C28  C23  C22   180.00   0.0  0
 1XU  CONST_61  C25  C24  C23  C22   180.00   0.0  0
 1XU  CONST_62  CL3  C28  C23  C24   180.00   0.0  0
 1XU  CONST_63  CL3  C28  C27  C26   180.00   0.0  0
 1XU  CONST_64  C35  C33  O34  C30   180.00   0.0  0
 1XU  CONST_65  C35  C33  C32  C31   180.00   0.0  0
 1XU  CONST_66  H1   C01  C02  C03   180.00   0.0  0
 1XU  CONST_67  H6   C15  C07  C03     0.00   0.0  0
 1XU  CONST_68  H9   C19  C07  C03     0.00   0.0  0
 1XU  CONST_69  H2   C02  C03  N04   180.00   0.0  0
 1XU  CONST_70  H5   C12  C06  N04     0.00   0.0  0
 1XU  CONST_71  H3   C08  C06  N04     0.00   0.0  0
 1XU  CONST_72  H4   C09  C08  C06   180.00   0.0  0
 1XU  CONST_73  H7   C16  C15  C07   180.00   0.0  0
 1XU  CONST_74  H8   C18  C19  C07   180.00   0.0  0
 1XU  CONST_75  H15  C27  C28  C23   180.00   0.0  0
 1XU  CONST_76  H14  C25  C24  C23   180.00   0.0  0
 1XU  CONST_77  H16  C31  C30  C26     0.00   0.0  0
 1XU  CONST_78  H13  C24  C25  C26   180.00   0.0  0
 1XU  CONST_79  H17  C32  C31  C30   180.00   0.0  0
 1XU  CONST_80  H18  O36  C35  C33   180.00   0.0  0
 1XU  Var_01    N21  C20  C17  C16    61.02  30.0  2
 1XU  Var_02    C28  C23  C22  N21   110.38  30.0  2
 1XU  Var_03    O37  C35  C33  C32     0.42  30.0  2
 1XU  Var_04    C22  N21  C20  C17  -151.59  30.0  1
 1XU  Var_05    C23  C22  N21  C20   176.07  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
 1XU  plan-1  C01  0.020
 1XU  plan-1  C02  0.020
 1XU  plan-1  C03  0.020
 1XU  plan-1  N04  0.020
 1XU  plan-1  N05  0.020
 1XU  plan-1  C06  0.020
 1XU  plan-1  C07  0.020
 1XU  plan-1  H1   0.020
 1XU  plan-1  H2   0.020
 1XU  plan-2  C26  0.020
 1XU  plan-2  C30  0.020
 1XU  plan-2  C31  0.020
 1XU  plan-2  C32  0.020
 1XU  plan-2  C33  0.020
 1XU  plan-2  O34  0.020
 1XU  plan-2  C35  0.020
 1XU  plan-2  H16  0.020
 1XU  plan-2  H17  0.020
 1XU  plan-3  N04  0.020
 1XU  plan-3  C06  0.020
 1XU  plan-3  C08  0.020
 1XU  plan-3  C09  0.020
 1XU  plan-3  C10  0.020
 1XU  plan-3  C11  0.020
 1XU  plan-3  C12  0.020
 1XU  plan-3  CL1  0.020
 1XU  plan-3  CL2  0.020
 1XU  plan-3  H3   0.020
 1XU  plan-3  H4   0.020
 1XU  plan-3  H5   0.020
 1XU  plan-4  C03  0.020
 1XU  plan-4  C07  0.020
 1XU  plan-4  C15  0.020
 1XU  plan-4  C16  0.020
 1XU  plan-4  C17  0.020
 1XU  plan-4  C18  0.020
 1XU  plan-4  C19  0.020
 1XU  plan-4  C20  0.020
 1XU  plan-4  H6   0.020
 1XU  plan-4  H7   0.020
 1XU  plan-4  H8   0.020
 1XU  plan-4  H9   0.020
 1XU  plan-5  C22  0.020
 1XU  plan-5  C23  0.020
 1XU  plan-5  C24  0.020
 1XU  plan-5  C25  0.020
 1XU  plan-5  C26  0.020
 1XU  plan-5  C27  0.020
 1XU  plan-5  C28  0.020
 1XU  plan-5  C30  0.020
 1XU  plan-5  CL3  0.020
 1XU  plan-5  H13  0.020
 1XU  plan-5  H14  0.020
 1XU  plan-5  H15  0.020
 1XU  plan-6  C33  0.020
 1XU  plan-6  C35  0.020
 1XU  plan-6  O36  0.020
 1XU  plan-6  O37  0.020
 1XU  plan-6  H18  0.020
 1XU  plan-7  N21  0.020
 1XU  plan-7  C22  0.020
 1XU  plan-7  C23  0.020
 1XU  plan-7  S29  0.020

