# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 18:34:00 2021
#   Inital geometry file: a 159 line input string
#   Ligand name: 5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)CCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F
#
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
 U2V  U2V  5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide  ligand  65  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_U2V
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
 U2V  C13   C   CR16  0  -0.225   -7.8565  -36.5336  -6.2851
 U2V  C15   C   CR6   0   0.404   -7.7594  -34.1325  -6.4748
 U2V  C17   C   CR16  0  -0.220   -9.5421  -35.3663  -7.5498
 U2V  C22   C   CH2   0  -0.283   -4.4499  -30.6769  -5.3570
 U2V  C24   C   CH2   0  -0.437   -2.6803  -29.1762  -6.4304
 U2V  C26   C   C     0   0.534   -1.4109  -27.2660  -5.3798
 U2V  C01   C   CR16  0  -0.308  -13.6136  -38.8772  -1.8743
 U2V  C02   C   CR6   0   0.410  -13.6525  -37.9275  -2.9031
 U2V  C04   C   CH2   0  -0.304  -13.2134  -37.7264  -5.2935
 U2V  C05   C   CH2   0  -0.318  -12.0984  -37.2473  -6.1985
 U2V  C07   C   CH2   0  -0.311  -10.4981  -38.3946  -4.7976
 U2V  C08   C   CH2   0  -0.314  -11.6227  -38.8594  -3.8903
 U2V  C12   C   CR6   0  -0.224   -9.0100  -36.5548  -7.0595
 U2V  C14   C   CR16  0  -0.300   -7.2294  -35.3352  -5.9942
 U2V  C16   C   CR16  0  -0.341   -8.9210  -34.1710  -7.2560
 U2V  C19   C   C     0   0.724   -5.9233  -32.5875  -5.8547
 U2V  C23   C   CH2   0  -0.441   -4.0333  -29.8640  -6.5789
 U2V  C25   C   CH2   0  -0.593   -2.6655  -28.1092  -5.3385
 U2V  C30   C   CR16  0  -0.356  -14.6452  -36.9404  -2.8448
 U2V  C31   C   CR6   0  -0.176  -15.5558  -36.9121  -1.8028
 U2V  C32   C   CR16  0  -0.298  -15.5130  -37.8420  -0.7726
 U2V  C33   C   CR6   0  -0.005  -14.5252  -38.8082  -0.8359
 U2V  C35   C   CT    0   1.053  -16.5966  -35.8326  -1.8104
 U2V  F36   F   F     0  -0.312  -17.3716  -35.9072  -2.9014
 U2V  F37   F   F     0  -0.312  -16.0449  -34.6115  -1.8177
 U2V  F38   F   F     0  -0.300  -17.4059  -35.8902  -0.7505
 U2V  N03   N   NT    0  -0.529  -12.7293  -37.9271  -3.9363
 U2V  N06   N   N     0  -0.566  -11.0016  -38.2123  -6.1571
 U2V  N18   N   NH1   0  -0.786   -7.2329  -32.8872  -6.1870
 U2V  N21   N   NH1   0  -0.671   -5.7479  -31.2909  -5.5257
 U2V  N28   N   NH1   0  -0.377   -0.8515  -27.0801  -4.1688
 U2V  O10   O   OS    0  -0.652   -8.9199  -39.1686  -7.1632
 U2V  O11   O   OS    0  -0.653  -10.5809  -37.9548  -8.6070
 U2V  O20   O   O     0  -0.512   -5.0318  -33.4217  -5.8542
 U2V  O27   O   O     0  -0.480   -0.9743  -26.7671  -6.4025
 U2V  O29   O   OH1   0  -0.545    0.3488  -26.4443  -4.0609
 U2V  S09   S   S     0   1.374   -9.8547  -38.0719  -7.3530
 U2V  CL34  CL  CL    0  -0.115  -14.4403  -39.9988   0.4197
 U2V  H1    H   HCR6  0   0.285   -7.4327  -37.4505  -5.8978
 U2V  H2    H   HCR6  0   0.287  -10.4273  -35.3615  -8.1712
 U2V  H3    H   HCH2  0   0.247   -3.7186  -31.4588  -5.1563
 U2V  H4    H   HCH2  0   0.248   -4.4901  -30.0455  -4.4675
 U2V  H5    H   HCH2  0   0.233   -1.9040  -29.9204  -6.2289
 U2V  H6    H   HCH2  0   0.244   -2.4235  -28.7122  -7.3839
 U2V  H7    H   HCR6  0   0.300  -12.8926  -39.6813  -1.8770
 U2V  H8    H   HCH2  0   0.273  -13.9974  -36.9741  -5.3160
 U2V  H9    H   HCH2  0   0.243  -13.6382  -38.6568  -5.6933
 U2V  H10   H   HCH2  0   0.245  -11.7660  -36.2531  -5.8736
 U2V  H11   H   HCH2  0   0.283  -12.4888  -37.1678  -7.2110
 U2V  H12   H   HCH2  0   0.283   -9.7171  -39.1521  -4.7878
 U2V  H13   H   HCH2  0   0.245  -10.0781  -37.4602  -4.4040
 U2V  H14   H   HCH2  0   0.239  -11.9313  -39.8757  -4.1715
 U2V  H15   H   HCH2  0   0.274  -11.2144  -38.9018  -2.8809
 U2V  H16   H   HCR6  0   0.284   -6.3410  -35.3464  -5.3842
 U2V  H17   H   HCR6  0   0.283   -9.3357  -33.2500  -7.6462
 U2V  H18   H   HCH2  0   0.224   -4.7997  -29.1106  -6.7886
 U2V  H19   H   HCH2  0   0.239   -4.0023  -30.5287  -7.4460
 U2V  H20   H   HCH2  0   0.269   -3.5125  -27.4305  -5.4809
 U2V  H21   H   HCH2  0   0.256   -2.7955  -28.5567  -4.3512
 U2V  H22   H   HCR6  0   0.288  -14.6850  -36.1748  -3.6078
 U2V  H23   H   HCR6  0   0.288  -16.2121  -37.8275   0.0501
 U2V  H24   H   HNH1  0   0.413   -7.8392  -32.1093  -6.4002
 U2V  H25   H   HNH1  0   0.399   -6.5393  -30.6677  -5.5491
 U2V  H26   H   HNH1  0   0.414   -1.1071  -27.6395  -3.3680
 U2V  H27   H   HOH1  0   0.478    0.1475  -25.5354  -3.8037

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
 U2V  O11  S09   double    1.454  0.020  1.454
 U2V  C17  C16   aromatic  1.379  0.020  1.379
 U2V  C17  C12   aromatic  1.391  0.020  1.391
 U2V  C16  C15   aromatic  1.400  0.020  1.400
 U2V  S09  O10   double    1.453  0.020  1.453
 U2V  S09  C12   single    1.761  0.020  1.761
 U2V  S09  N06   single    1.663  0.020  1.663
 U2V  C12  C13   aromatic  1.390  0.020  1.390
 U2V  C15  N18   single    1.382  0.020  1.382
 U2V  C15  C14   aromatic  1.399  0.020  1.399
 U2V  N18  C19   single    1.384  0.020  1.384
 U2V  C13  C14   aromatic  1.384  0.020  1.384
 U2V  C05  N06   single    1.461  0.020  1.461
 U2V  C05  C04   single    1.514  0.020  1.514
 U2V  C23  C24   single    1.525  0.020  1.525
 U2V  C23  C22   single    1.526  0.020  1.526
 U2V  N06  C07   single    1.461  0.020  1.461
 U2V  C24  C25   single    1.527  0.020  1.527
 U2V  C19  N21   single    1.349  0.020  1.349
 U2V  C19  O20   double    1.221  0.020  1.221
 U2V  N21  C22   single    1.446  0.020  1.446
 U2V  O27  C26   double    1.219  0.020  1.219
 U2V  C04  N03   single    1.455  0.020  1.455
 U2V  C07  C08   single    1.518  0.020  1.518
 U2V  C26  C25   single    1.512  0.020  1.512
 U2V  C26  N28   single    1.347  0.020  1.347
 U2V  N03  C08   single    1.448  0.020  1.448
 U2V  N03  C02   single    1.386  0.020  1.386
 U2V  O29  N28   single    1.362  0.020  1.362
 U2V  C30  C02   aromatic  1.401  0.020  1.401
 U2V  C30  C31   aromatic  1.384  0.020  1.384
 U2V  F36  C35   single    1.340  0.020  1.340
 U2V  C02  C01   aromatic  1.401  0.020  1.401
 U2V  F37  C35   single    1.340  0.020  1.340
 U2V  C35  C31   single    1.500  0.020  1.500
 U2V  C35  F38   single    1.335  0.020  1.335
 U2V  C31  C32   aromatic  1.388  0.020  1.388
 U2V  C01  C33   aromatic  1.383  0.020  1.383
 U2V  C32  C33   aromatic  1.383  0.020  1.383
 U2V  C33  CL34  single    1.732  0.020  1.732
 U2V  C13  H1    single    0.930  0.020  1.080
 U2V  C17  H2    single    0.930  0.020  1.080
 U2V  C22  H3    single    0.970  0.020  1.090
 U2V  C22  H4    single    0.970  0.020  1.090
 U2V  C24  H5    single    0.970  0.020  1.090
 U2V  C24  H6    single    0.970  0.020  1.090
 U2V  C01  H7    single    0.930  0.020  1.080
 U2V  C04  H8    single    0.970  0.020  1.090
 U2V  C04  H9    single    0.970  0.020  1.090
 U2V  C05  H10   single    0.970  0.020  1.090
 U2V  C05  H11   single    0.970  0.020  1.090
 U2V  C07  H12   single    0.970  0.020  1.090
 U2V  C07  H13   single    0.970  0.020  1.090
 U2V  C08  H14   single    0.970  0.020  1.090
 U2V  C08  H15   single    0.970  0.020  1.090
 U2V  C14  H16   single    0.930  0.020  1.080
 U2V  C16  H17   single    0.930  0.020  1.080
 U2V  C23  H18   single    0.970  0.020  1.090
 U2V  C23  H19   single    0.970  0.020  1.090
 U2V  C25  H20   single    0.970  0.020  1.090
 U2V  C25  H21   single    0.970  0.020  1.090
 U2V  C30  H22   single    0.930  0.020  1.080
 U2V  C32  H23   single    0.930  0.020  1.080
 U2V  N18  H24   single    0.860  0.020  1.020
 U2V  N21  H25   single    0.860  0.020  1.020
 U2V  N28  H26   single    0.890  0.020  1.040
 U2V  O29  H27   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
 U2V  H1    C13  C14  118.78  3.000
 U2V  H1    C13  C12  120.79  3.000
 U2V  C14   C13  C12  120.44  3.000
 U2V  N18   C15  C16  117.19  3.000
 U2V  N18   C15  C14  123.95  3.000
 U2V  C16   C15  C14  118.83  3.000
 U2V  H2    C17  C16  119.16  3.000
 U2V  H2    C17  C12  121.28  3.000
 U2V  C16   C17  C12  119.55  3.000
 U2V  H4    C22  H3   106.84  3.000
 U2V  H4    C22  N21  107.92  3.000
 U2V  H3    C22  N21  108.62  3.000
 U2V  H4    C22  C23  110.77  3.000
 U2V  H3    C22  C23  110.29  3.000
 U2V  N21   C22  C23  112.21  3.000
 U2V  H6    C24  H5   106.45  3.000
 U2V  H6    C24  C25  109.00  3.000
 U2V  H5    C24  C25  109.68  3.000
 U2V  H6    C24  C23  108.39  3.000
 U2V  H5    C24  C23  109.92  3.000
 U2V  C25   C24  C23  113.17  3.000
 U2V  O27   C26  N28  123.31  3.000
 U2V  N28   C26  C25  113.39  3.000
 U2V  O27   C26  C25  123.26  3.000
 U2V  H7    C01  C33  118.62  3.000
 U2V  H7    C01  C02  121.43  3.000
 U2V  C33   C01  C02  119.94  3.000
 U2V  N03   C02  C30  120.19  3.000
 U2V  C30   C02  C01  117.82  3.000
 U2V  N03   C02  C01  121.97  3.000
 U2V  H9    C04  H8   107.45  3.000
 U2V  H9    C04  N03  110.58  3.000
 U2V  H8    C04  N03  110.78  3.000
 U2V  H9    C04  C05  109.60  3.000
 U2V  H8    C04  C05  107.45  3.000
 U2V  N03   C04  C05  110.87  3.000
 U2V  H11   C05  H10  108.54  3.000
 U2V  H11   C05  N06  110.11  3.000
 U2V  H10   C05  N06  111.25  3.000
 U2V  H11   C05  C04  108.37  3.000
 U2V  H10   C05  C04  109.44  3.000
 U2V  N06   C05  C04  109.07  3.000
 U2V  H13   C07  H12  108.35  3.000
 U2V  H13   C07  N06  111.06  3.000
 U2V  H12   C07  N06  110.03  3.000
 U2V  H13   C07  C08  109.26  3.000
 U2V  H12   C07  C08  108.26  3.000
 U2V  N06   C07  C08  109.82  3.000
 U2V  H15   C08  H14  107.84  3.000
 U2V  H15   C08  N03  109.93  3.000
 U2V  H14   C08  N03  111.89  3.000
 U2V  H15   C08  C07  106.74  3.000
 U2V  H14   C08  C07  109.77  3.000
 U2V  N03   C08  C07  110.50  3.000
 U2V  S09   C12  C17  119.58  3.000
 U2V  S09   C12  C13  120.28  3.000
 U2V  C17   C12  C13  120.06  3.000
 U2V  H16   C14  C15  121.04  3.000
 U2V  H16   C14  C13  118.92  3.000
 U2V  C15   C14  C13  120.04  3.000
 U2V  H17   C16  C17  119.22  3.000
 U2V  H17   C16  C15  119.69  3.000
 U2V  C17   C16  C15  121.09  3.000
 U2V  O20   C19  N21  124.17  3.000
 U2V  O20   C19  N18  122.89  3.000
 U2V  N21   C19  N18  112.94  3.000
 U2V  H19   C23  H18  106.64  3.000
 U2V  H19   C23  C24  109.05  3.000
 U2V  H18   C23  C24  109.23  3.000
 U2V  H19   C23  C22  108.61  3.000
 U2V  H18   C23  C22  109.20  3.000
 U2V  C24   C23  C22  113.86  3.000
 U2V  H21   C25  H20  106.24  3.000
 U2V  H21   C25  C26  110.61  3.000
 U2V  H20   C25  C26  107.02  3.000
 U2V  H21   C25  C24  111.04  3.000
 U2V  H20   C25  C24  109.44  3.000
 U2V  C26   C25  C24  112.22  3.000
 U2V  H22   C30  C31  119.50  3.000
 U2V  H22   C30  C02  119.70  3.000
 U2V  C31   C30  C02  120.79  3.000
 U2V  C35   C31  C32  120.49  3.000
 U2V  C32   C31  C30  121.64  3.000
 U2V  C35   C31  C30  117.87  3.000
 U2V  H23   C32  C33  120.44  3.000
 U2V  H23   C32  C31  122.44  3.000
 U2V  C33   C32  C31  117.12  3.000
 U2V  CL34  C33  C32  118.81  3.000
 U2V  CL34  C33  C01  118.51  3.000
 U2V  C32   C33  C01  122.67  3.000
 U2V  F38   C35  F37  107.05  3.000
 U2V  F38   C35  F36  107.06  3.000
 U2V  F37   C35  F36  106.52  3.000
 U2V  F38   C35  C31  112.69  3.000
 U2V  F37   C35  C31  111.73  3.000
 U2V  F36   C35  C31  111.43  3.000
 U2V  C08   N03  C04  111.89  3.000
 U2V  C08   N03  C02  119.04  3.000
 U2V  C04   N03  C02  118.29  3.000
 U2V  S09   N06  C07  116.23  3.000
 U2V  C07   N06  C05  111.55  3.000
 U2V  S09   N06  C05  116.20  3.000
 U2V  H24   N18  C19  116.89  3.000
 U2V  H24   N18  C15  114.94  3.000
 U2V  C19   N18  C15  127.27  3.000
 U2V  H25   N21  C19  119.12  3.000
 U2V  H25   N21  C22  116.44  3.000
 U2V  C19   N21  C22  123.60  3.000
 U2V  H26   N28  O29  114.75  3.000
 U2V  H26   N28  C26  122.10  3.000
 U2V  O29   N28  C26  120.10  3.000
 U2V  H27   O29  N28  106.06  3.000
 U2V  O11   S09  O10  119.65  3.000
 U2V  O10   S09  N06  106.62  3.000
 U2V  O11   S09  N06  106.42  3.000
 U2V  N06   S09  C12  106.48  3.000
 U2V  O10   S09  C12  108.65  3.000
 U2V  O11   S09  C12  108.30  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
 U2V  CONST_01  C16   C17  C12  C13     0.00   0.0  0
 U2V  CONST_02  C16   C15  C14  C13     0.00   0.0  0
 U2V  CONST_03  C12   C17  C16  C15     0.00   0.0  0
 U2V  CONST_04  C12   C13  C14  C15     0.00   0.0  0
 U2V  CONST_05  C14   C15  C16  C17     0.00   0.0  0
 U2V  CONST_06  C14   C13  C12  C17     0.00   0.0  0
 U2V  CONST_07  C31   C30  C02  C01     0.00   0.0  0
 U2V  CONST_08  C31   C32  C33  C01     0.00   0.0  0
 U2V  CONST_09  C32   C31  C30  C02     0.00   0.0  0
 U2V  CONST_10  C32   C33  C01  C02     0.00   0.0  0
 U2V  CONST_11  C33   C01  C02  C30     0.00   0.0  0
 U2V  CONST_12  C33   C32  C31  C30     0.00   0.0  0
 U2V  CONST_13  N03   C02  C30  C31   180.00   0.0  0
 U2V  CONST_14  N03   C02  C01  C33   180.00   0.0  0
 U2V  CONST_15  N18   C15  C14  C13   180.00   0.0  0
 U2V  CONST_16  N18   C15  C16  C17   180.00   0.0  0
 U2V  CONST_17  C35   C31  C30  C02   180.00   0.0  0
 U2V  CONST_18  CL34  C33  C01  C02   180.00   0.0  0
 U2V  CONST_19  S09   C12  C13  C14   180.00   0.0  0
 U2V  CONST_20  S09   C12  C17  C16   180.00   0.0  0
 U2V  CONST_21  CL34  C33  C32  C31   180.00   0.0  0
 U2V  CONST_22  C35   C31  C32  C33   180.00   0.0  0
 U2V  CONST_23  H2    C17  C12  C13   180.00   0.0  0
 U2V  CONST_24  H1    C13  C14  C15   180.00   0.0  0
 U2V  CONST_25  H22   C30  C02  C01   180.00   0.0  0
 U2V  CONST_26  H23   C32  C33  C01   180.00   0.0  0
 U2V  CONST_27  H17   C16  C17  C12   180.00   0.0  0
 U2V  CONST_28  H16   C14  C13  C12   180.00   0.0  0
 U2V  CONST_29  H7    C01  C02  C30   180.00   0.0  0
 U2V  CONST_32  H24   N18  C15  C14   180.00   0.0  0
 U2V  CONST_33  O20   C19  N18  C15     0.00   0.0  0
 U2V  CONST_34  N21   C19  N18  C15   180.00   0.0  0
 U2V  CONST_35  O20   C19  N21  C22     0.00   0.0  0
 U2V  CONST_36  O29   N28  C26  C25   180.00   0.0  0
 U2V  CONST_37  O29   N28  C26  O27     0.00   0.0  0
 U2V  CONST_38  N18   C19  N21  C22   180.00   0.0  0
 U2V  CONST_39  H26   N28  C26  C25     0.00   0.0  0
 U2V  CONST_40  H25   N21  C19  O20   180.00   0.0  0
 U2V  Var_01    C04   N03  C02  C01   135.96  30.0  2
 U2V  Var_02    C05   C04  N03  C02   158.93  30.0  1
 U2V  Var_03    C07   C08  N03  C02  -159.99  30.0  1
 U2V  Var_04    C07   N06  C05  C04   -58.30  30.0  1
 U2V  Var_05    C08   C07  N06  C05    58.17  30.0  1
 U2V  Var_06    N06   C05  C04  N03    56.79  30.0  1
 U2V  Var_07    N06   C07  C08  N03   -56.06  30.0  1
 U2V  Var_08    N06   S09  C12  C13    92.08  30.0  2
 U2V  Var_09    C12   S09  N06  C05    67.49  30.0  1
 U2V  Var_10    F36   C35  C31  C30    60.57  30.0  3
 U2V  Var_11    C25   C24  C23  C22   -64.88  30.0  3
 U2V  Var_12    N21   C22  C23  C24   178.85  30.0  3
 U2V  Var_13    O27   C26  C25  C24    48.01  30.0  1
 U2V  Var_14    C23   C24  C25  C26  -169.24  30.0  1
 U2V  Var_15    C23   C22  N21  C19   100.69  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
 U2V  plan-1  C13   0.020
 U2V  plan-1  C15   0.020
 U2V  plan-1  C17   0.020
 U2V  plan-1  C12   0.020
 U2V  plan-1  C14   0.020
 U2V  plan-1  C16   0.020
 U2V  plan-1  N18   0.020
 U2V  plan-1  S09   0.020
 U2V  plan-1  H1    0.020
 U2V  plan-1  H2    0.020
 U2V  plan-1  H16   0.020
 U2V  plan-1  H17   0.020
 U2V  plan-2  C01   0.020
 U2V  plan-2  C02   0.020
 U2V  plan-2  C30   0.020
 U2V  plan-2  C31   0.020
 U2V  plan-2  C32   0.020
 U2V  plan-2  C33   0.020
 U2V  plan-2  C35   0.020
 U2V  plan-2  N03   0.020
 U2V  plan-2  CL34  0.020
 U2V  plan-2  H7    0.020
 U2V  plan-2  H22   0.020
 U2V  plan-2  H23   0.020
 U2V  plan-3  C15   0.020
 U2V  plan-3  C22   0.020
 U2V  plan-3  C19   0.020
 U2V  plan-3  N18   0.020
 U2V  plan-3  N21   0.020
 U2V  plan-3  O20   0.020
 U2V  plan-3  H24   0.020
 U2V  plan-3  H25   0.020
 U2V  plan-4  C26   0.020
 U2V  plan-4  C25   0.020
 U2V  plan-4  N28   0.020
 U2V  plan-4  O27   0.020
 U2V  plan-4  O29   0.020
 U2V  plan-4  H26   0.020

