# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 09:56:11 2022
#   Inital geometry file: a 152 line input string
#   Ligand name: ~{N}-[3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonylphenyl]-2-ethyl-2-methanoyl-butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3
#
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
 S9Z  S9Z  ~{N}-[3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonylphenyl]-2-ethyl-2-methanoyl-butanamide  ligand  62  32  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_S9Z
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
 S9Z  O3   O   O     0  -0.480  114.1239   96.6801  -15.5601
 S9Z  C2   C   CR6   0   0.095  115.9475   89.7989  -15.0264
 S9Z  C3   C   CR16  0  -0.305  115.3309   88.7089  -15.6273
 S9Z  C4   C   CR16  0  -0.210  115.1525   87.5124  -14.9437
 S9Z  C5   C   CR6   0  -0.125  115.5973   87.4150  -13.6360
 S9Z  C6   C   CR16  0  -0.213  116.2129   88.4897  -13.0078
 S9Z  C7   C   CR16  0  -0.278  116.3821   89.6732  -13.7089
 S9Z  C9   C   CH2   0  -0.283  116.2078   93.4808  -15.6104
 S9Z  C10  C   CH2   0  -0.315  115.8275   94.6559  -14.7275
 S9Z  C12  C   CH2   0  -0.315  113.8693   93.4438  -13.9869
 S9Z  C17  C   CR16  0  -0.230  110.4845   95.8778  -12.8744
 S9Z  C16  C   CR16  0  -0.274  111.8237   95.7181  -13.2005
 S9Z  C15  C   CR6   0  -0.056  112.2088   95.7842  -14.5334
 S9Z  C14  C   C     0   0.512  113.6572   95.7465  -14.9207
 S9Z  C13  C   CH2   0  -0.270  114.2885   92.2834  -14.8748
 S9Z  C18  C   CR16  0  -0.347  109.5427   96.0845  -13.8647
 S9Z  C19  C   CR6   0   0.390  109.9249   96.1506  -15.2069
 S9Z  C20  C   CR16  0  -0.339  111.2721   96.0162  -15.5365
 S9Z  C22  C   C     0   0.585  108.9510   96.3371  -17.4862
 S9Z  N8   N   NT    0  -0.423  115.7292   92.2412  -15.0298
 S9Z  N11  N   NT    0  -0.455  114.3924   94.6947  -14.5067
 S9Z  N21  N   NH1   0  -0.755  108.9015   96.3755  -16.1367
 S9Z  C23  C   CT    0  -0.324  107.6543   96.6466  -18.2459
 S9Z  C24  C   C1    0   0.203  107.6708   95.6344  -19.3836
 S9Z  O25  O   O     0  -0.353  107.6536   95.9052  -20.5538
 S9Z  O26  O   O     0  -0.453  109.9598   96.0880  -18.1251
 S9Z  C27  C   CH2   0  -0.481  106.3674   96.3779  -17.4385
 S9Z  C28  C   CH3   0  -0.665  105.0768   96.5860  -18.2212
 S9Z  C29  C   CH2   0  -0.422  107.7443   98.0828  -18.7881
 S9Z  C30  C   CH3   0  -0.676  107.7320   99.1677  -17.7203
 S9Z  BR1  BR  BR    0  -0.053  115.3560   85.7964  -12.6894
 S9Z  H1   H   HCH2  0   0.221  115.6733   91.0167  -16.7669
 S9Z  H2   H   HCH2  0   0.257  117.2348   91.1974  -15.9808
 S9Z  H3   H   HCR6  0   0.261  114.9758   88.7866  -16.6479
 S9Z  H4   H   HCR6  0   0.276  114.6673   86.6786  -15.4334
 S9Z  H5   H   HCR6  0   0.276  116.5593   88.4137  -11.9855
 S9Z  H6   H   HCR6  0   0.256  116.8551   90.5141  -13.2172
 S9Z  H7   H   HCH2  0   0.204  115.8085   93.6430  -16.6258
 S9Z  H8   H   HCH2  0   0.247  117.2965   93.4416  -15.6917
 S9Z  H9   H   HCH2  0   0.246  116.3239   94.5549  -13.7573
 S9Z  H10  H   HCH2  0   0.267  116.1555   95.5877  -15.1794
 S9Z  H11  H   HCH2  0   0.244  114.2494   93.2873  -12.9728
 S9Z  H12  H   HCH2  0   0.274  112.7849   93.4734  -13.9346
 S9Z  H13  H   HCR6  0   0.265  110.1695   95.8393  -11.8401
 S9Z  H14  H   HCR6  0   0.268  112.5573   95.5530  -12.4216
 S9Z  H15  H   HCH2  0   0.203  113.7767   92.3714  -15.8488
 S9Z  H16  H   HCH2  0   0.252  113.9422   91.3581  -14.4102
 S9Z  H17  H   HCR6  0   0.276  108.4986   96.1984  -13.5963
 S9Z  H18  H   HCR6  0   0.285  111.6004   96.0842  -16.5608
 S9Z  H20  H   HNH1  0   0.430  108.0026   96.5673  -15.7213
 S9Z  H21  H   H     0   0.212  107.6617   94.5809  -19.0437
 S9Z  H22  H   HCH2  0   0.261  106.3953   95.3539  -17.0549
 S9Z  H23  H   HCH2  0   0.256  106.3342   97.0313  -16.5629
 S9Z  H24  H   HCH3  0   0.246  104.2226   96.3503  -17.5874
 S9Z  H25  H   HCH3  0   0.236  104.9607   97.6174  -18.5526
 S9Z  H26  H   HCH3  0   0.231  105.0140   95.9428  -19.0998
 S9Z  H27  H   HCH2  0   0.247  108.6528   98.1731  -19.3868
 S9Z  H28  H   HCH2  0   0.248  106.9170   98.2478  -19.4805
 S9Z  H29  H   HCH3  0   0.242  107.8098  100.1480  -18.1900
 S9Z  H30  H   HCH3  0   0.229  106.8110   99.1631  -17.1366
 S9Z  H31  H   HCH3  0   0.228  108.5672   99.0751  -17.0253
 S9Z  C1   C   CH2   0  -0.326  116.1646   91.0832  -15.7828

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
 S9Z  O25  C24  double    1.201  0.020  1.201
 S9Z  C24  C23  single    1.523  0.020  1.523
 S9Z  C29  C23  single    1.538  0.020  1.538
 S9Z  C29  C30  single    1.522  0.020  1.522
 S9Z  O26  C22  double    1.220  0.020  1.220
 S9Z  C23  C22  single    1.534  0.020  1.534
 S9Z  C23  C27  single    1.543  0.020  1.543
 S9Z  C28  C27  single    1.524  0.020  1.524
 S9Z  C22  N21  single    1.351  0.020  1.351
 S9Z  N21  C19  single    1.401  0.020  1.401
 S9Z  O3   C14  double    1.224  0.020  1.224
 S9Z  C20  C19  aromatic  1.393  0.020  1.393
 S9Z  C20  C15  aromatic  1.392  0.020  1.392
 S9Z  C9   C10  single    1.518  0.020  1.518
 S9Z  C9   N8   single    1.450  0.020  1.450
 S9Z  C19  C18  aromatic  1.397  0.020  1.397
 S9Z  C10  N11  single    1.452  0.020  1.452
 S9Z  C1   N8   single    1.448  0.020  1.448
 S9Z  C1   C2   single    1.506  0.020  1.506
 S9Z  C14  N11  single    1.348  0.020  1.348
 S9Z  C14  C15  single    1.500  0.020  1.500
 S9Z  N11  C12  single    1.452  0.020  1.452
 S9Z  C13  N8   single    1.450  0.020  1.450
 S9Z  C13  C12  single    1.520  0.020  1.520
 S9Z  C15  C16  aromatic  1.389  0.020  1.389
 S9Z  C3   C2   aromatic  1.389  0.020  1.389
 S9Z  C3   C4   aromatic  1.390  0.020  1.390
 S9Z  C2   C7   aromatic  1.393  0.020  1.393
 S9Z  C18  C17  aromatic  1.382  0.020  1.382
 S9Z  C4   C5   aromatic  1.385  0.020  1.385
 S9Z  C16  C17  aromatic  1.388  0.020  1.388
 S9Z  C7   C6   aromatic  1.386  0.020  1.386
 S9Z  C5   C6   aromatic  1.389  0.020  1.389
 S9Z  C5   BR1  single    1.891  0.020  1.891
 S9Z  C1   H1   single    0.970  0.020  1.090
 S9Z  C1   H2   single    0.970  0.020  1.090
 S9Z  C3   H3   single    0.930  0.020  1.080
 S9Z  C4   H4   single    0.930  0.020  1.080
 S9Z  C6   H5   single    0.930  0.020  1.080
 S9Z  C7   H6   single    0.930  0.020  1.080
 S9Z  C9   H7   single    0.970  0.020  1.090
 S9Z  C9   H8   single    0.970  0.020  1.090
 S9Z  C10  H9   single    0.970  0.020  1.090
 S9Z  C10  H10  single    0.970  0.020  1.090
 S9Z  C12  H11  single    0.970  0.020  1.090
 S9Z  C12  H12  single    0.970  0.020  1.090
 S9Z  C17  H13  single    0.930  0.020  1.080
 S9Z  C16  H14  single    0.930  0.020  1.080
 S9Z  C13  H15  single    0.970  0.020  1.090
 S9Z  C13  H16  single    0.970  0.020  1.090
 S9Z  C18  H17  single    0.930  0.020  1.080
 S9Z  C20  H18  single    0.930  0.020  1.080
 S9Z  N21  H20  single    0.860  0.020  1.020
 S9Z  C24  H21  single    0.930  0.020  1.080
 S9Z  C27  H22  single    0.970  0.020  1.090
 S9Z  C27  H23  single    0.970  0.020  1.090
 S9Z  C28  H24  single    0.970  0.020  1.090
 S9Z  C28  H25  single    0.970  0.020  1.090
 S9Z  C28  H26  single    0.970  0.020  1.090
 S9Z  C29  H27  single    0.970  0.020  1.090
 S9Z  C29  H28  single    0.970  0.020  1.090
 S9Z  C30  H29  single    0.970  0.020  1.090
 S9Z  C30  H30  single    0.970  0.020  1.090
 S9Z  C30  H31  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
 S9Z  C7   C2   C3   118.48  3.000
 S9Z  C7   C2   C1   120.46  3.000
 S9Z  C3   C2   C1   121.05  3.000
 S9Z  H3   C3   C4   118.89  3.000
 S9Z  H3   C3   C2   119.79  3.000
 S9Z  C4   C3   C2   121.32  3.000
 S9Z  H4   C4   C5   121.15  3.000
 S9Z  H4   C4   C3   119.90  3.000
 S9Z  C5   C4   C3   118.95  3.000
 S9Z  BR1  C5   C6   119.52  3.000
 S9Z  BR1  C5   C4   119.48  3.000
 S9Z  C6   C5   C4   121.00  3.000
 S9Z  H5   C6   C7   119.92  3.000
 S9Z  H5   C6   C5   120.99  3.000
 S9Z  C7   C6   C5   119.09  3.000
 S9Z  H6   C7   C6   119.13  3.000
 S9Z  H6   C7   C2   119.72  3.000
 S9Z  C6   C7   C2   121.15  3.000
 S9Z  H8   C9   H7   107.31  3.000
 S9Z  H8   C9   N8   109.16  3.000
 S9Z  H7   C9   N8   112.01  3.000
 S9Z  H8   C9   C10  108.70  3.000
 S9Z  H7   C9   C10  109.32  3.000
 S9Z  N8   C9   C10  110.25  3.000
 S9Z  H10  C10  H9   108.12  3.000
 S9Z  H10  C10  N11  109.80  3.000
 S9Z  H9   C10  N11  108.41  3.000
 S9Z  H10  C10  C9   110.26  3.000
 S9Z  H9   C10  C9   109.29  3.000
 S9Z  N11  C10  C9   110.89  3.000
 S9Z  H12  C12  H11  107.83  3.000
 S9Z  H12  C12  N11  110.70  3.000
 S9Z  H11  C12  N11  109.26  3.000
 S9Z  H12  C12  C13  108.92  3.000
 S9Z  H11  C12  C13  109.66  3.000
 S9Z  N11  C12  C13  110.44  3.000
 S9Z  H13  C17  C18  119.46  3.000
 S9Z  H13  C17  C16  120.11  3.000
 S9Z  C18  C17  C16  120.43  3.000
 S9Z  H14  C16  C15  120.65  3.000
 S9Z  H14  C16  C17  120.16  3.000
 S9Z  C15  C16  C17  119.18  3.000
 S9Z  C20  C15  C14  117.91  3.000
 S9Z  C14  C15  C16  120.95  3.000
 S9Z  C20  C15  C16  120.86  3.000
 S9Z  N11  C14  C15  117.83  3.000
 S9Z  C15  C14  O3   118.95  3.000
 S9Z  N11  C14  O3   123.19  3.000
 S9Z  H16  C13  H15  107.22  3.000
 S9Z  H16  C13  N8   109.64  3.000
 S9Z  H15  C13  N8   111.64  3.000
 S9Z  H16  C13  C12  108.12  3.000
 S9Z  H15  C13  C12  109.07  3.000
 S9Z  N8   C13  C12  111.02  3.000
 S9Z  H17  C18  C19  119.76  3.000
 S9Z  H17  C18  C17  119.65  3.000
 S9Z  C19  C18  C17  120.60  3.000
 S9Z  N21  C19  C20  124.39  3.000
 S9Z  C20  C19  C18  119.15  3.000
 S9Z  N21  C19  C18  116.45  3.000
 S9Z  H18  C20  C19  120.87  3.000
 S9Z  H18  C20  C15  119.37  3.000
 S9Z  C19  C20  C15  119.76  3.000
 S9Z  O26  C22  C23  118.73  3.000
 S9Z  C23  C22  N21  117.26  3.000
 S9Z  O26  C22  N21  124.01  3.000
 S9Z  C13  N8   C9   110.24  3.000
 S9Z  C13  N8   C1   112.19  3.000
 S9Z  C9   N8   C1   112.09  3.000
 S9Z  C14  N11  C12  125.84  3.000
 S9Z  C12  N11  C10  112.79  3.000
 S9Z  C14  N11  C10  120.86  3.000
 S9Z  H20  N21  C22  116.71  3.000
 S9Z  H20  N21  C19  114.09  3.000
 S9Z  C22  N21  C19  129.18  3.000
 S9Z  C29  C23  C27  113.32  3.000
 S9Z  C27  C23  C24  106.52  3.000
 S9Z  C29  C23  C24  110.90  3.000
 S9Z  C27  C23  C22  114.24  3.000
 S9Z  C29  C23  C22  108.27  3.000
 S9Z  C24  C23  C22  103.10  3.000
 S9Z  H21  C24  O25  120.90  3.000
 S9Z  H21  C24  C23  113.77  3.000
 S9Z  O25  C24  C23  125.29  3.000
 S9Z  H23  C27  H22  106.23  3.000
 S9Z  H23  C27  C28  107.70  3.000
 S9Z  H22  C27  C28  109.24  3.000
 S9Z  H23  C27  C23  109.91  3.000
 S9Z  H22  C27  C23  108.98  3.000
 S9Z  C28  C27  C23  114.45  3.000
 S9Z  H26  C28  H25  107.88  3.000
 S9Z  H26  C28  H24  107.21  3.000
 S9Z  H25  C28  H24  107.36  3.000
 S9Z  H26  C28  C27  112.46  3.000
 S9Z  H25  C28  C27  112.07  3.000
 S9Z  H24  C28  C27  109.62  3.000
 S9Z  H28  C29  H27  105.68  3.000
 S9Z  H28  C29  C30  109.34  3.000
 S9Z  H27  C29  C30  109.42  3.000
 S9Z  H28  C29  C23  108.69  3.000
 S9Z  H27  C29  C23  108.61  3.000
 S9Z  C30  C29  C23  114.70  3.000
 S9Z  H31  C30  H30  107.78  3.000
 S9Z  H31  C30  H29  107.24  3.000
 S9Z  H30  C30  H29  107.15  3.000
 S9Z  H31  C30  C29  112.36  3.000
 S9Z  H30  C30  C29  112.29  3.000
 S9Z  H29  C30  C29  109.76  3.000
 S9Z  H2   C1   H1   106.31  3.000
 S9Z  H2   C1   N8   107.73  3.000
 S9Z  H1   C1   N8   112.24  3.000
 S9Z  H2   C1   C2   108.71  3.000
 S9Z  H1   C1   C2   109.44  3.000
 S9Z  N8   C1   C2   112.17  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
 S9Z  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 S9Z  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 S9Z  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 S9Z  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 S9Z  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 S9Z  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 S9Z  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 S9Z  CONST_08  C20  C15  C16  C17     0.00   0.0  0
 S9Z  CONST_09  C19  C20  C15  C16     0.00   0.0  0
 S9Z  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 S9Z  CONST_11  C18  C19  C20  C15     0.00   0.0  0
 S9Z  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 S9Z  CONST_13  C4   C3   C2   C1    180.00   0.0  0
 S9Z  CONST_14  C6   C7   C2   C1    180.00   0.0  0
 S9Z  CONST_15  BR1  C5   C4   C3    180.00   0.0  0
 S9Z  CONST_16  BR1  C5   C6   C7    180.00   0.0  0
 S9Z  CONST_17  N21  C19  C18  C17   180.00   0.0  0
 S9Z  CONST_18  C14  C15  C16  C17   180.00   0.0  0
 S9Z  CONST_19  N21  C19  C20  C15   180.00   0.0  0
 S9Z  CONST_20  C19  C20  C15  C14   180.00   0.0  0
 S9Z  CONST_21  C15  C14  N11  C10   180.00   0.0  0
 S9Z  CONST_23  H4   C4   C3   C2    180.00   0.0  0
 S9Z  CONST_24  H5   C6   C7   C2    180.00   0.0  0
 S9Z  CONST_25  H6   C7   C2   C3    180.00   0.0  0
 S9Z  CONST_26  H3   C3   C4   C5    180.00   0.0  0
 S9Z  CONST_27  H18  C20  C15  C16   180.00   0.0  0
 S9Z  CONST_28  H17  C18  C17  C16   180.00   0.0  0
 S9Z  CONST_29  H13  C17  C16  C15   180.00   0.0  0
 S9Z  CONST_30  H14  C16  C17  C18   180.00   0.0  0
 S9Z  CONST_31  C10  N11  C14  O3      0.00   0.0  0
 S9Z  CONST_32  C12  N11  C14  O3    180.00   0.0  0
 S9Z  CONST_33  C22  N21  C19  C18   180.00   0.0  0
 S9Z  CONST_34  C22  N21  C19  C20     0.00   0.0  0
 S9Z  CONST_35  H20  N21  C19  C18     0.00   0.0  0
 S9Z  CONST_36  O26  C22  N21  C19     0.00   0.0  0
 S9Z  CONST_37  C23  C22  N21  C19   180.00   0.0  0
 S9Z  Var_01    C12  N11  C10  C9     53.98  30.0  1
 S9Z  Var_02    C12  C13  N8   C9    -58.95  30.0  1
 S9Z  Var_03    C13  N8   C9   C10    58.99  30.0  1
 S9Z  Var_04    C13  C12  N11  C10   -53.25  30.0  1
 S9Z  Var_05    N11  C10  C9   N8    -56.20  30.0  1
 S9Z  Var_06    N11  C12  C13  N8     55.42  30.0  1
 S9Z  Var_07    C9   N8   C1   C2    166.86  30.0  3
 S9Z  Var_08    N8   C1   C2   C3    131.36  30.0  3
 S9Z  Var_09    N11  C14  C15  C16    56.30  30.0  2
 S9Z  Var_10    O25  C24  C23  C22  -120.96  30.0  2
 S9Z  Var_11    C30  C29  C23  C22   -67.67  30.0  1
 S9Z  Var_12    C28  C27  C23  C22  -175.74  30.0  3
 S9Z  Var_13    C24  C23  C22  N21  -139.84  30.0  2
 S9Z  Var_14    H29  C30  C29  C23   179.39  30.0  3
 S9Z  Var_15    H24  C28  C27  C23   178.50  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
 S9Z  plan-1  C2   0.020
 S9Z  plan-1  C3   0.020
 S9Z  plan-1  C4   0.020
 S9Z  plan-1  C5   0.020
 S9Z  plan-1  C6   0.020
 S9Z  plan-1  C7   0.020
 S9Z  plan-1  BR1  0.020
 S9Z  plan-1  H3   0.020
 S9Z  plan-1  H4   0.020
 S9Z  plan-1  H5   0.020
 S9Z  plan-1  H6   0.020
 S9Z  plan-1  C1   0.020
 S9Z  plan-2  C17  0.020
 S9Z  plan-2  C16  0.020
 S9Z  plan-2  C15  0.020
 S9Z  plan-2  C14  0.020
 S9Z  plan-2  C18  0.020
 S9Z  plan-2  C19  0.020
 S9Z  plan-2  C20  0.020
 S9Z  plan-2  N21  0.020
 S9Z  plan-2  H13  0.020
 S9Z  plan-2  H14  0.020
 S9Z  plan-2  H17  0.020
 S9Z  plan-2  H18  0.020
 S9Z  plan-3  C19  0.020
 S9Z  plan-3  C22  0.020
 S9Z  plan-3  N21  0.020
 S9Z  plan-3  C23  0.020
 S9Z  plan-3  O26  0.020
 S9Z  plan-3  H20  0.020
 S9Z  plan-4  O3   0.020
 S9Z  plan-4  C10  0.020
 S9Z  plan-4  C12  0.020
 S9Z  plan-4  C15  0.020
 S9Z  plan-4  C14  0.020
 S9Z  plan-4  N11  0.020
 S9Z  plan-5  C23  0.020
 S9Z  plan-5  C24  0.020
 S9Z  plan-5  O25  0.020
 S9Z  plan-5  H21  0.020

