# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 03:04:38 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NN=C(C[C@@H]2CCN(C2)C(=O)C3CC3)N1c4ccc(cc4)c5ccc6occc6c5
#
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
 2W4  2W4  4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one  ligand  56  32  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2W4
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
 2W4  N1   N  NR5   0  -0.668   0.3406   2.7756   0.0266
 2W4  C10  C  CR5   0   0.639   0.3814   4.1595  -0.0586
 2W4  C13  C  CR16  0  -0.315  -2.3870   0.5171  -1.0186
 2W4  C15  C  CR16  0  -0.318  -2.8448   1.3234   1.1915
 2W4  C17  C  CR6   0   0.074  -4.4779  -0.2376   0.1244
 2W4  C20  C  CR56  0   0.356  -6.8459  -1.6368   0.2043
 2W4  C21  C  CR15  0   0.023  -7.4609  -3.6015  -0.4898
 2W4  C22  C  CR15  0  -0.387  -6.1624  -3.5142  -0.8377
 2W4  C24  C  CR16  0  -0.396  -4.5276  -1.5101  -0.4338
 2W4  O01  O  O     0  -0.520   5.3865  -3.0293   1.0502
 2W4  C02  C  CH1   0  -0.430   7.2018  -2.2301  -0.2511
 2W4  C03  C  CH2   0  -0.461   8.2366  -2.9993   0.5276
 2W4  C04  C  CH2   0  -0.463   7.6777  -3.5842  -0.7166
 2W4  N01  N  NT    0  -0.491   5.1012  -1.0595   0.0136
 2W4  C05  C  CH2   0  -0.281   5.4883   0.0256  -0.8867
 2W4  C06  C  CH2   0  -0.461   4.1970   0.8138  -1.0624
 2W4  C07  C  CH1   0  -0.301   3.4692   0.6042   0.2630
 2W4  C08  C  CH2   0  -0.538   1.9734   0.8709   0.2262
 2W4  C09  C  CR5   0   0.499   1.6335   2.3098   0.0845
 2W4  N02  N  N     0  -0.276   2.4722   3.2846   0.0402
 2W4  N03  N  NR15  0  -0.519   1.7119   4.4063  -0.0491
 2W4  O02  O  O     0  -0.502  -0.5587   4.9300  -0.1252
 2W4  C11  C  CR6   0   0.296  -0.8537   2.0192   0.0517
 2W4  C12  C  CR16  0  -0.250  -1.2146   1.2538  -1.0480
 2W4  C14  C  CR6   0   0.099  -3.2234   0.5414   0.0986
 2W4  C16  C  CR16  0  -0.246  -1.6696   2.0555   1.1734
 2W4  C18  C  CR16  0  -0.317  -5.6307   0.3122   0.7175
 2W4  C19  C  CR16  0  -0.324  -6.8311  -0.3733   0.7681
 2W4  O1   O  O     0  -0.433  -7.8982  -2.4798   0.1422
 2W4  C23  C  CR56  0   0.074  -5.7260  -2.2186  -0.3931
 2W4  C1   C  CH2   0  -0.221   3.7784  -0.8560   0.5846
 2W4  H1   H  HCR6  0   0.264  -2.6655  -0.0600  -1.8910
 2W4  H2   H  HCR6  0   0.264  -3.4621   1.3451   2.0804
 2W4  H3   H  HCR5  0   0.290  -8.1925  -4.3818  -0.6250
 2W4  H4   H  HCR5  0   0.269  -5.5860  -4.2686  -1.3479
 2W4  H5   H  HCR6  0   0.260  -3.6450  -1.9560  -0.8749
 2W4  H6   H  HCH1  0   0.286   7.5685  -1.3796  -0.8097
 2W4  H7   H  HCH2  0   0.260   9.2459  -2.6101   0.5072
 2W4  H8   H  HCH2  0   0.255   7.9307  -3.4262   1.4733
 2W4  H9   H  HCH2  0   0.256   6.9845  -4.4097  -0.6239
 2W4  H10  H  HCH2  0   0.260   8.2958  -3.6062  -1.6042
 2W4  H11  H  HCH2  0   0.243   6.2698   0.6448  -0.4372
 2W4  H12  H  HCH2  0   0.255   5.8646  -0.3536  -1.8369
 2W4  H13  H  HCH2  0   0.264   4.3815   1.8611  -1.2917
 2W4  H14  H  HCH2  0   0.237   3.6067   0.3881  -1.8793
 2W4  H15  H  HCH1  0   0.258   3.9308   1.2375   1.0267
 2W4  H16  H  HCH2  0   0.269   1.5227   0.3040  -0.5950
 2W4  H17  H  HCH2  0   0.284   1.5007   0.4980   1.1414
 2W4  H18  H  HNR5  0   0.426   2.1463   5.3133  -0.1036
 2W4  H19  H  HCR6  0   0.277  -0.5883   1.2430  -1.9312
 2W4  H20  H  HCR6  0   0.273  -1.3817   2.6428   2.0356
 2W4  H21  H  HCR6  0   0.261  -5.5886   1.3118   1.1300
 2W4  H22  H  HCR6  0   0.275  -7.7110   0.0650   1.2194
 2W4  H23  H  HCH2  0   0.230   3.0449  -1.5264   0.1214
 2W4  H24  H  HCH2  0   0.252   3.7745  -1.0552   1.6565
 2W4  C01  C  C     0   0.591   5.8302  -2.1445   0.3224

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
 2W4  C05  C06  single    1.523  0.020  1.523
 2W4  C05  N01  single    1.462  0.020  1.462
 2W4  C03  C02  single    1.506  0.020  1.506
 2W4  C03  C04  single    1.484  0.020  1.484
 2W4  C02  C04  single    1.509  0.020  1.509
 2W4  C02  C01  single    1.489  0.020  1.489
 2W4  C06  C07  single    1.527  0.020  1.527
 2W4  N01  C01  single    1.343  0.020  1.343
 2W4  N01  C1   single    1.455  0.020  1.455
 2W4  C01  O01  double    1.229  0.020  1.229
 2W4  N03  N02  single    1.358  0.020  1.358
 2W4  N03  C10  single    1.353  0.020  1.353
 2W4  C07  C1   single    1.527  0.020  1.527
 2W4  C07  C08  single    1.520  0.020  1.520
 2W4  N02  C09  double    1.287  0.020  1.287
 2W4  C10  O02  double    1.217  0.020  1.217
 2W4  C10  N1   single    1.387  0.020  1.387
 2W4  C09  N1   single    1.375  0.020  1.375
 2W4  C09  C08  single    1.485  0.020  1.485
 2W4  C16  C15  aromatic  1.385  0.020  1.385
 2W4  C16  C11  aromatic  1.388  0.020  1.388
 2W4  N1   C11  single    1.414  0.020  1.414
 2W4  C15  C14  aromatic  1.396  0.020  1.396
 2W4  C11  C12  aromatic  1.388  0.020  1.388
 2W4  C14  C17  single    1.477  0.020  1.477
 2W4  C14  C13  aromatic  1.396  0.020  1.396
 2W4  C18  C17  aromatic  1.408  0.020  1.408
 2W4  C18  C19  aromatic  1.383  0.020  1.383
 2W4  C12  C13  aromatic  1.385  0.020  1.385
 2W4  C17  C24  aromatic  1.391  0.020  1.391
 2W4  C19  C20  aromatic  1.384  0.020  1.384
 2W4  C24  C23  aromatic  1.393  0.020  1.393
 2W4  C20  C23  aromatic  1.396  0.020  1.396
 2W4  C20  O1   aromatic  1.350  0.020  1.350
 2W4  C23  C22  aromatic  1.438  0.020  1.438
 2W4  O1   C21  aromatic  1.360  0.020  1.360
 2W4  C22  C21  aromatic  1.347  0.020  1.347
 2W4  C13  H1   single    0.930  0.020  1.080
 2W4  C15  H2   single    0.930  0.020  1.080
 2W4  C21  H3   single    0.930  0.020  1.080
 2W4  C22  H4   single    0.930  0.020  1.080
 2W4  C24  H5   single    0.930  0.020  1.080
 2W4  C02  H6   single    0.970  0.020  1.090
 2W4  C03  H7   single    0.970  0.020  1.090
 2W4  C03  H8   single    0.970  0.020  1.090
 2W4  C04  H9   single    0.970  0.020  1.090
 2W4  C04  H10  single    0.970  0.020  1.090
 2W4  C05  H11  single    0.970  0.020  1.090
 2W4  C05  H12  single    0.970  0.020  1.090
 2W4  C06  H13  single    0.970  0.020  1.090
 2W4  C06  H14  single    0.970  0.020  1.090
 2W4  C07  H15  single    0.970  0.020  1.090
 2W4  C08  H16  single    0.970  0.020  1.090
 2W4  C08  H17  single    0.970  0.020  1.090
 2W4  N03  H18  single    0.860  0.020  1.020
 2W4  C12  H19  single    0.930  0.020  1.080
 2W4  C16  H20  single    0.930  0.020  1.080
 2W4  C18  H21  single    0.930  0.020  1.080
 2W4  C19  H22  single    0.930  0.020  1.080
 2W4  C1   H23  single    0.970  0.020  1.090
 2W4  C1   H24  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
 2W4  C11  N1   C09  127.73  3.000
 2W4  C11  N1   C10  124.03  3.000
 2W4  C09  N1   C10  108.24  3.000
 2W4  O02  C10  N03  130.11  3.000
 2W4  O02  C10  N1   127.75  3.000
 2W4  N03  C10  N1   102.14  3.000
 2W4  H1   C13  C14  120.02  3.000
 2W4  H1   C13  C12  118.96  3.000
 2W4  C14  C13  C12  120.99  3.000
 2W4  H2   C15  C16  118.96  3.000
 2W4  H2   C15  C14  119.96  3.000
 2W4  C16  C15  C14  121.06  3.000
 2W4  C18  C17  C14  119.79  3.000
 2W4  C18  C17  C24  119.81  3.000
 2W4  C14  C17  C24  120.40  3.000
 2W4  C23  C20  O1   110.21  3.000
 2W4  O1   C20  C19  126.68  3.000
 2W4  C23  C20  C19  123.11  3.000
 2W4  H3   C21  O1   115.91  3.000
 2W4  H3   C21  C22  131.97  3.000
 2W4  O1   C21  C22  112.12  3.000
 2W4  H4   C22  C23  127.94  3.000
 2W4  H4   C22  C21  126.32  3.000
 2W4  C23  C22  C21  105.73  3.000
 2W4  H5   C24  C23  120.26  3.000
 2W4  H5   C24  C17  120.75  3.000
 2W4  C23  C24  C17  118.98  3.000
 2W4  H6   C02  C04  116.07  3.000
 2W4  H6   C02  C03  115.82  3.000
 2W4  C04  C02  C03   58.97  3.000
 2W4  H6   C02  C01  117.77  3.000
 2W4  C04  C02  C01  117.44  3.000
 2W4  C03  C02  C01  117.58  3.000
 2W4  H8   C03  H7   114.97  3.000
 2W4  H8   C03  C04  118.09  3.000
 2W4  H7   C03  C04  118.51  3.000
 2W4  H8   C03  C02  117.33  3.000
 2W4  H7   C03  C02  116.58  3.000
 2W4  C04  C03  C02   60.60  3.000
 2W4  H10  C04  H9   114.89  3.000
 2W4  H10  C04  C03  118.73  3.000
 2W4  H9   C04  C03  118.05  3.000
 2W4  H10  C04  C02  116.84  3.000
 2W4  H9   C04  C02  117.14  3.000
 2W4  C03  C04  C02   60.43  3.000
 2W4  C1   N01  C05  112.24  3.000
 2W4  C1   N01  C01  121.08  3.000
 2W4  C05  N01  C01  126.69  3.000
 2W4  H12  C05  H11  107.97  3.000
 2W4  H12  C05  C06  111.85  3.000
 2W4  H11  C05  C06  111.12  3.000
 2W4  H12  C05  N01  111.71  3.000
 2W4  H11  C05  N01  110.87  3.000
 2W4  C06  C05  N01  103.34  3.000
 2W4  H14  C06  H13  107.98  3.000
 2W4  H14  C06  C07  109.73  3.000
 2W4  H13  C06  C07  113.33  3.000
 2W4  H14  C06  C05  110.01  3.000
 2W4  H13  C06  C05  112.26  3.000
 2W4  C07  C06  C05  103.47  3.000
 2W4  H15  C07  C1   108.73  3.000
 2W4  H15  C07  C08  109.30  3.000
 2W4  C1   C07  C08  111.85  3.000
 2W4  H15  C07  C06  108.99  3.000
 2W4  C08  C07  C06  115.09  3.000
 2W4  C1   C07  C06  102.57  3.000
 2W4  H17  C08  H16  105.82  3.000
 2W4  H17  C08  C09  108.10  3.000
 2W4  H16  C08  C09  109.62  3.000
 2W4  H17  C08  C07  110.17  3.000
 2W4  H16  C08  C07  109.42  3.000
 2W4  C09  C08  C07  113.43  3.000
 2W4  N02  C09  C08  126.02  3.000
 2W4  C08  C09  N1   123.18  3.000
 2W4  N02  C09  N1   110.77  3.000
 2W4  N03  N02  C09  105.25  3.000
 2W4  H18  N03  N02  120.39  3.000
 2W4  H18  N03  C10  126.01  3.000
 2W4  N02  N03  C10  113.60  3.000
 2W4  C16  C11  C12  120.15  3.000
 2W4  C12  C11  N1   120.04  3.000
 2W4  C16  C11  N1   119.81  3.000
 2W4  H19  C12  C11  120.10  3.000
 2W4  H19  C12  C13  120.11  3.000
 2W4  C11  C12  C13  119.78  3.000
 2W4  C17  C14  C15  120.80  3.000
 2W4  C17  C14  C13  120.91  3.000
 2W4  C15  C14  C13  118.29  3.000
 2W4  H20  C16  C11  120.12  3.000
 2W4  H20  C16  C15  120.15  3.000
 2W4  C11  C16  C15  119.72  3.000
 2W4  H21  C18  C19  118.52  3.000
 2W4  H21  C18  C17  119.30  3.000
 2W4  C19  C18  C17  122.16  3.000
 2W4  H22  C19  C18  121.36  3.000
 2W4  H22  C19  C20  122.10  3.000
 2W4  C18  C19  C20  116.54  3.000
 2W4  C21  O1   C20  106.61  3.000
 2W4  C24  C23  C22  135.28  3.000
 2W4  C22  C23  C20  105.33  3.000
 2W4  C24  C23  C20  119.39  3.000
 2W4  H24  C1   H23  107.53  3.000
 2W4  H24  C1   C07  112.40  3.000
 2W4  H23  C1   C07  111.12  3.000
 2W4  H24  C1   N01  111.32  3.000
 2W4  H23  C1   N01  110.91  3.000
 2W4  C07  C1   N01  103.61  3.000
 2W4  N01  C01  C02  117.24  3.000
 2W4  N01  C01  O01  121.46  3.000
 2W4  C02  C01  O01  121.29  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
 2W4  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 2W4  CONST_04  C16  C11  C12  C13     0.00   0.0  0
 2W4  CONST_05  C12  C11  C16  C15     0.00   0.0  0
 2W4  CONST_08  C12  C13  C14  C15     0.00   0.0  0
 2W4  CONST_09  C16  C15  C14  C17   180.00   0.0  0
 2W4  CONST_10  C12  C13  C14  C17   180.00   0.0  0
 2W4  CONST_11  C20  C19  C18  C17     0.00   0.0  0
 2W4  CONST_12  C20  C23  C24  C17     0.00   0.0  0
 2W4  CONST_13  C22  C23  C24  C17   180.00   0.0  0
 2W4  CONST_14  C21  C22  C23  C20     0.00   0.0  0
 2W4  CONST_15  C22  C21  O1   C20     0.00   0.0  0
 2W4  CONST_16  C19  C20  O1   C21   180.00   0.0  0
 2W4  CONST_17  C23  C20  O1   C21     0.00   0.0  0
 2W4  CONST_18  C24  C23  C22  C21   180.00   0.0  0
 2W4  CONST_19  C19  C20  C23  C22   180.00   0.0  0
 2W4  CONST_20  O1   C20  C23  C22     0.00   0.0  0
 2W4  CONST_21  C19  C18  C17  C24     0.00   0.0  0
 2W4  CONST_22  C19  C20  C23  C24     0.00   0.0  0
 2W4  CONST_23  O1   C20  C23  C24   180.00   0.0  0
 2W4  CONST_24  C14  C15  C16  C11     0.00   0.0  0
 2W4  CONST_25  C14  C13  C12  C11     0.00   0.0  0
 2W4  CONST_26  C19  C18  C17  C14   180.00   0.0  0
 2W4  CONST_27  C23  C24  C17  C14   180.00   0.0  0
 2W4  CONST_28  C23  C24  C17  C18     0.00   0.0  0
 2W4  CONST_29  C23  C20  C19  C18     0.00   0.0  0
 2W4  CONST_30  O1   C20  C19  C18   180.00   0.0  0
 2W4  CONST_31  C23  C22  C21  O1      0.00   0.0  0
 2W4  CONST_32  C15  C16  C11  N1    180.00   0.0  0
 2W4  CONST_33  C13  C12  C11  N1    180.00   0.0  0
 2W4  CONST_34  N02  N03  C10  N1      0.00   0.0  0
 2W4  CONST_35  N03  N02  C09  N1      0.00   0.0  0
 2W4  CONST_36  C09  N02  N03  C10     0.00   0.0  0
 2W4  CONST_37  N02  C09  N1   C10     0.00   0.0  0
 2W4  CONST_38  N03  C10  N1   C09     0.00   0.0  0
 2W4  CONST_39  C11  N1   C09  N02   180.00   0.0  0
 2W4  CONST_40  C11  N1   C10  N03   180.00   0.0  0
 2W4  CONST_41  C05  N01  C01  C02     0.00   0.0  0
 2W4  CONST_42  C1   N01  C01  C02   180.00   0.0  0
 2W4  CONST_43  C08  C09  N1   C10   180.00   0.0  0
 2W4  CONST_44  N03  N02  C09  C08   180.00   0.0  0
 2W4  CONST_45  C11  N1   C09  C08     0.00   0.0  0
 2W4  CONST_46  O02  C10  N1   C09   180.00   0.0  0
 2W4  CONST_47  O02  C10  N03  N02   180.00   0.0  0
 2W4  CONST_48  C11  N1   C10  O02     0.00   0.0  0
 2W4  CONST_49  H20  C16  C11  N1      0.00   0.0  0
 2W4  CONST_50  H19  C12  C11  N1      0.00   0.0  0
 2W4  CONST_51  H2   C15  C14  C13   180.00   0.0  0
 2W4  CONST_52  H1   C13  C14  C15   180.00   0.0  0
 2W4  CONST_53  H22  C19  C18  C17   180.00   0.0  0
 2W4  CONST_54  H21  C18  C19  C20   180.00   0.0  0
 2W4  CONST_55  H5   C24  C23  C20   180.00   0.0  0
 2W4  CONST_56  H4   C22  C23  C20   180.00   0.0  0
 2W4  CONST_57  H3   C21  O1   C20   180.00   0.0  0
 2W4  CONST_58  H18  N03  C10  N1    180.00   0.0  0
 2W4  CONST_59  C05  N01  C01  O01   180.00   0.0  0
 2W4  CONST_60  C1   N01  C01  O01     0.00   0.0  0
 2W4  Var_01    C16  C11  N1   C10   -70.72  30.0  2
 2W4  Var_02    C07  C06  C05  N01    30.36  30.0  1
 2W4  Var_03    C07  C1   N01  C05   -13.48  30.0  1
 2W4  Var_04    C1   N01  C05  C06   -10.63  30.0  1
 2W4  Var_05    C07  C08  C09  N1    179.84  30.0  3
 2W4  Var_06    C04  C03  C02  C01   107.01  30.0  1
 2W4  Var_07    N01  C01  C02  C03   151.46  30.0  3
 2W4  Var_08    H9   C04  C03  C02  -106.98  30.0  1

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
 2W4  chir_02  C07  C06  C1   C08  positiv
 2W4  chir_03  C02  C03  C04  C01  both

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
 2W4  plan-1  O01  0.020
 2W4  plan-1  C02  0.020
 2W4  plan-1  N01  0.020
 2W4  plan-1  C05  0.020
 2W4  plan-1  C1   0.020
 2W4  plan-1  C01  0.020
 2W4  plan-2  N1   0.020
 2W4  plan-2  C10  0.020
 2W4  plan-2  C08  0.020
 2W4  plan-2  C09  0.020
 2W4  plan-2  N02  0.020
 2W4  plan-2  N03  0.020
 2W4  plan-2  O02  0.020
 2W4  plan-2  C11  0.020
 2W4  plan-2  H18  0.020
 2W4  plan-3  N1   0.020
 2W4  plan-3  C13  0.020
 2W4  plan-3  C15  0.020
 2W4  plan-3  C17  0.020
 2W4  plan-3  C11  0.020
 2W4  plan-3  C12  0.020
 2W4  plan-3  C14  0.020
 2W4  plan-3  C16  0.020
 2W4  plan-3  H1   0.020
 2W4  plan-3  H2   0.020
 2W4  plan-3  H19  0.020
 2W4  plan-3  H20  0.020
 2W4  plan-4  C17  0.020
 2W4  plan-4  C20  0.020
 2W4  plan-4  C21  0.020
 2W4  plan-4  C22  0.020
 2W4  plan-4  C24  0.020
 2W4  plan-4  C14  0.020
 2W4  plan-4  C18  0.020
 2W4  plan-4  C19  0.020
 2W4  plan-4  O1   0.020
 2W4  plan-4  C23  0.020
 2W4  plan-4  H3   0.020
 2W4  plan-4  H4   0.020
 2W4  plan-4  H5   0.020
 2W4  plan-4  H21  0.020
 2W4  plan-4  H22  0.020

