# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 11:13:21 2021
#   Inital geometry file: a 147 line input string
#   Ligand name: [(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{R})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CC[S@@+](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)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
 EU9  EU9  '[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{R})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium'  ligand  62  36  .  2022-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EU9
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
 EU9  O17  O  O      0  -0.440  -16.6428  33.2293  -27.2561
 EU9  C15  C  C      0   0.552  -16.6641  32.0770  -27.6104
 EU9  O16  O  OH1    0  -0.584  -15.6386  31.2516  -27.4807
 EU9  C14  C  CH1    0  -0.222  -17.8945  31.4027  -28.2119
 EU9  N18  N  NH2    0  -0.798  -17.6653  30.1772  -28.9438
 EU9  C13  C  CH2    0  -0.433  -18.6612  32.3824  -29.0891
 EU9  C12  C  CH2    0  -0.562  -20.0351  31.8857  -29.4872
 EU9  S11  S  S3     1   0.384  -20.0111  30.3975  -30.5588
 EU9  C7   C  CH2   -1  -0.662  -21.4869  30.7191  -31.6098
 EU9  C3   C  CR6    0   0.186  -21.3526  30.2987  -33.0435
 EU9  C21  C  CR16   0  -0.285  -22.2678  29.3537  -33.4978
 EU9  C1   C  CR16   0  -0.210  -22.3594  29.0007  -34.8343
 EU9  C61  C  CR16   0  -0.253  -21.5199  29.5886  -35.7655
 EU9  C51  C  CR16   0  -0.284  -20.5737  30.5031  -35.3449
 EU9  C41  C  CR6    0   0.212  -20.4927  30.8536  -34.0020
 EU9  N8   N  N      1   0.358  -19.4843  31.8367  -33.6478
 EU9  O10  O  O      0  -0.406  -19.3893  32.1750  -32.4853
 EU9  O9   O  O     -1  -0.355  -18.7810  32.2812  -34.5185
 EU9  C19  C  CH2    0  -0.610  -20.6488  29.1344  -29.4174
 EU9  C20  C  CH1    0   0.060  -20.4004  27.7499  -29.9796
 EU9  O24  O  O2     0  -0.492  -20.6614  27.7718  -31.3706
 EU9  C23  C  CH1    0   0.165  -19.8015  26.8911  -32.0653
 EU9  C22  C  CH1    0  -0.043  -18.9401  26.2002  -31.0038
 EU9  O26  O  OH1    0  -0.660  -19.5975  25.0178  -30.6407
 EU9  C27  C  CH1    0  -0.041  -18.9765  27.2195  -29.8590
 EU9  O25  O  OH1    0  -0.654  -18.7824  26.6714  -28.5897
 EU9  N9   N  NR5    0  -0.536  -19.0462  27.6209  -33.0536
 EU9  C8   C  CR15   0   0.109  -18.1037  28.6022  -32.8766
 EU9  N7   N  N      0  -0.435  -17.6225  29.0645  -33.9906
 EU9  C5   C  CR56   0  -0.004  -18.2755  28.3568  -34.9650
 EU9  C6   C  CR6    0   0.463  -18.2231  28.3903  -36.3707
 EU9  N6   N  NH2    0  -0.815  -17.4398  29.2341  -37.0427
 EU9  N1   N  N      0  -0.468  -19.0145  27.5498  -37.0461
 EU9  C2   C  CR16   0   0.043  -19.8158  26.7303  -36.3710
 EU9  N3   N  N      0  -0.452  -19.9572  26.6142  -35.0618
 EU9  C4   C  CR56   0   0.514  -19.1659  27.4558  -34.4063
 EU9  H1   H  HOH1   0   0.486  -14.8963  31.7068  -27.0544
 EU9  H2   H  HCH1   0   0.300  -18.5258  31.1539  -27.3494
 EU9  H3   H  HNH2   0   0.368  -16.9496  30.2994  -29.6500
 EU9  H4   H  HNH2   0   0.378  -17.3533  29.4359  -28.3304
 EU9  H6   H  HCH2   0   0.270  -18.0790  32.6376  -29.9778
 EU9  H7   H  HCH2   0   0.290  -18.8313  33.3151  -28.5506
 EU9  H8   H  HCH2   0   0.335  -20.5505  32.6508  -30.0630
 EU9  H9   H  HCH2   0   0.330  -20.6557  31.6446  -28.6238
 EU9  H10  H  HCH2   0   0.347  -21.6893  31.7857  -31.5350
 EU9  H11  H  HCH2   0   0.340  -22.3276  30.1995  -31.1558
 EU9  H12  H  HCR6   0   0.283  -22.9403  28.8966  -32.7848
 EU9  H13  H  HCR6   0   0.282  -23.0951  28.2714  -35.1443
 EU9  H14  H  HCR6   0   0.284  -21.5869  29.3304  -36.8127
 EU9  H15  H  HCR6   0   0.308  -19.9057  30.9498  -36.0657
 EU9  H16  H  HCH2   0   0.341  -21.7088  29.3302  -29.2603
 EU9  H17  H  HCH2   0   0.339  -20.1307  29.2691  -28.4692
 EU9  H18  H  HCH1   0   0.283  -21.0828  27.0626  -29.4641
 EU9  H19  H  HCH1   0   0.290  -20.3873  26.1570  -32.6220
 EU9  H20  H  HCH1   0   0.269  -17.9239  26.0081  -31.3683
 EU9  H21  H  HOH1   0   0.455  -19.3530  24.8084  -29.7308
 EU9  H22  H  HCH1   0   0.254  -18.2555  28.0191  -30.0570
 EU9  H23  H  HOH1   0   0.472  -17.8381  26.5739  -28.4281
 EU9  H24  H  HCR5   0   0.283  -17.7968  28.9372  -31.8980
 EU9  H25  H  HNH2   0   0.404  -17.3888  29.1855  -38.0458
 EU9  H26  H  HNH2   0   0.411  -16.7867  29.8292  -36.5636
 EU9  H27  H  HCR6   0   0.255  -20.4294  26.0737  -36.9780

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
 EU9  N6   C6   single    1.333  0.020  1.333
 EU9  N1   C6   aromatic  1.337  0.020  1.337
 EU9  N1   C2   aromatic  1.330  0.020  1.330
 EU9  C6   C5   aromatic  1.407  0.020  1.407
 EU9  C2   N3   aromatic  1.322  0.020  1.322
 EU9  C61  C1   aromatic  1.385  0.020  1.385
 EU9  C61  C51  aromatic  1.381  0.020  1.381
 EU9  C5   C4   aromatic  1.384  0.020  1.384
 EU9  C5   N7   aromatic  1.370  0.020  1.370
 EU9  N3   C4   aromatic  1.328  0.020  1.328
 EU9  C1   C21  aromatic  1.385  0.020  1.385
 EU9  C51  C41  aromatic  1.390  0.020  1.390
 EU9  C4   N9   aromatic  1.368  0.020  1.368
 EU9  N7   C8   aromatic  1.299  0.020  1.299
 EU9  O9   N8   single    1.204  0.020  1.204
 EU9  C21  C3   aromatic  1.392  0.020  1.392
 EU9  C41  N8   single    1.452  0.020  1.452
 EU9  C41  C3   aromatic  1.402  0.020  1.402
 EU9  N9   C8   aromatic  1.372  0.020  1.372
 EU9  N9   C23  single    1.442  0.020  1.442
 EU9  N8   O10  double    1.214  0.020  1.214
 EU9  C3   C7   single    1.500  0.020  1.500
 EU9  C23  O24  single    1.413  0.020  1.413
 EU9  C23  C22  single    1.532  0.020  1.532
 EU9  O24  C20  single    1.415  0.020  1.415
 EU9  C22  O26  single    1.401  0.020  1.401
 EU9  C22  C27  single    1.533  0.020  1.533
 EU9  C7   S11  single    1.840  0.020  1.840
 EU9  C20  C27  single    1.524  0.020  1.524
 EU9  C20  C19  single    1.515  0.020  1.515
 EU9  C27  O25  single    1.396  0.020  1.396
 EU9  S11  C19  single    1.818  0.020  1.818
 EU9  S11  C12  single    1.834  0.020  1.834
 EU9  O17  C15  double    1.206  0.020  1.206
 EU9  C13  C12  single    1.514  0.020  1.514
 EU9  C13  C14  single    1.522  0.020  1.522
 EU9  C15  O16  single    1.323  0.020  1.323
 EU9  C15  C14  single    1.527  0.020  1.527
 EU9  C14  N18  single    1.446  0.020  1.446
 EU9  O16  H1   single    0.850  0.020  0.980
 EU9  C14  H2   single    0.970  0.020  1.090
 EU9  N18  H3   single    0.890  0.020  1.040
 EU9  N18  H4   single    0.890  0.020  1.040
 EU9  C13  H6   single    0.970  0.020  1.090
 EU9  C13  H7   single    0.970  0.020  1.090
 EU9  C12  H8   single    0.970  0.020  1.090
 EU9  C12  H9   single    0.970  0.020  1.090
 EU9  C7   H10  single    0.970  0.020  1.090
 EU9  C7   H11  single    0.970  0.020  1.090
 EU9  C21  H12  single    0.930  0.020  1.080
 EU9  C1   H13  single    0.930  0.020  1.080
 EU9  C61  H14  single    0.930  0.020  1.080
 EU9  C51  H15  single    0.930  0.020  1.080
 EU9  C19  H16  single    0.970  0.020  1.090
 EU9  C19  H17  single    0.970  0.020  1.090
 EU9  C20  H18  single    0.970  0.020  1.090
 EU9  C23  H19  single    0.970  0.020  1.090
 EU9  C22  H20  single    0.970  0.020  1.090
 EU9  O26  H21  single    0.850  0.020  0.980
 EU9  C27  H22  single    0.970  0.020  1.090
 EU9  O25  H23  single    0.850  0.020  0.980
 EU9  C8   H24  single    0.930  0.020  1.080
 EU9  N6   H25  single    0.860  0.020  1.020
 EU9  N6   H26  single    0.860  0.020  1.020
 EU9  C2   H27  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
 EU9  C14  C15  O16  112.82  3.000
 EU9  C14  C15  O17  123.52  3.000
 EU9  O16  C15  O17  123.63  3.000
 EU9  H1   O16  C15  110.11  3.000
 EU9  H2   C14  C13  108.01  3.000
 EU9  H2   C14  N18  107.27  3.000
 EU9  C13  C14  N18  109.49  3.000
 EU9  H2   C14  C15  104.71  3.000
 EU9  N18  C14  C15  116.50  3.000
 EU9  C13  C14  C15  110.41  3.000
 EU9  H4   N18  H3   107.05  3.000
 EU9  H4   N18  C14  111.29  3.000
 EU9  H3   N18  C14  111.27  3.000
 EU9  H7   C13  H6   106.56  3.000
 EU9  H7   C13  C12  105.60  3.000
 EU9  H6   C13  C12  110.26  3.000
 EU9  H7   C13  C14  110.15  3.000
 EU9  H6   C13  C14  110.53  3.000
 EU9  C12  C13  C14  113.42  3.000
 EU9  H9   C12  H8   107.77  3.000
 EU9  H9   C12  S11  106.90  3.000
 EU9  H8   C12  S11  105.53  3.000
 EU9  H9   C12  C13  112.38  3.000
 EU9  H8   C12  C13  109.78  3.000
 EU9  S11  C12  C13  114.07  3.000
 EU9  C19  S11  C7   101.46  3.000
 EU9  C19  S11  C12  101.09  3.000
 EU9  C7   S11  C12  100.45  3.000
 EU9  H11  C7   H10  107.21  3.000
 EU9  H11  C7   C3   109.53  3.000
 EU9  H10  C7   C3   110.91  3.000
 EU9  H11  C7   S11  107.34  3.000
 EU9  H10  C7   S11  106.33  3.000
 EU9  C3   C7   S11  115.15  3.000
 EU9  C41  C3   C21  116.67  3.000
 EU9  C41  C3   C7   126.68  3.000
 EU9  C21  C3   C7   116.32  3.000
 EU9  H12  C21  C1   119.15  3.000
 EU9  H12  C21  C3   118.73  3.000
 EU9  C1   C21  C3   122.11  3.000
 EU9  H13  C1   C61  120.40  3.000
 EU9  H13  C1   C21  119.57  3.000
 EU9  C61  C1   C21  120.03  3.000
 EU9  H14  C61  C51  119.71  3.000
 EU9  H14  C61  C1   120.84  3.000
 EU9  C51  C61  C1   119.44  3.000
 EU9  H15  C51  C41  120.31  3.000
 EU9  H15  C51  C61  119.63  3.000
 EU9  C41  C51  C61  120.06  3.000
 EU9  N8   C41  C51  116.53  3.000
 EU9  N8   C41  C3   121.81  3.000
 EU9  C51  C41  C3   121.66  3.000
 EU9  O9   N8   O10  122.92  3.000
 EU9  O10  N8   C41  118.45  3.000
 EU9  O9   N8   C41  118.63  3.000
 EU9  H17  C19  H16  108.37  3.000
 EU9  H17  C19  C20  110.99  3.000
 EU9  H16  C19  C20  112.17  3.000
 EU9  H17  C19  S11  107.09  3.000
 EU9  H16  C19  S11  107.88  3.000
 EU9  C20  C19  S11  110.15  3.000
 EU9  H18  C20  C27  109.02  3.000
 EU9  H18  C20  O24  110.91  3.000
 EU9  C27  C20  O24  104.80  3.000
 EU9  H18  C20  C19  107.23  3.000
 EU9  C27  C20  C19  116.22  3.000
 EU9  O24  C20  C19  108.68  3.000
 EU9  C23  O24  C20  111.17  3.000
 EU9  H19  C23  N9   105.78  3.000
 EU9  H19  C23  C22  110.60  3.000
 EU9  N9   C23  C22  114.12  3.000
 EU9  H19  C23  O24  110.07  3.000
 EU9  C22  C23  O24  106.41  3.000
 EU9  N9   C23  O24  109.88  3.000
 EU9  H20  C22  C27  112.75  3.000
 EU9  H20  C22  O26  111.92  3.000
 EU9  C27  C22  O26  110.89  3.000
 EU9  H20  C22  C23  111.70  3.000
 EU9  C27  C22  C23  101.78  3.000
 EU9  O26  C22  C23  107.25  3.000
 EU9  H21  O26  C22  107.98  3.000
 EU9  H22  C27  O25  111.08  3.000
 EU9  H22  C27  C22  109.57  3.000
 EU9  O25  C27  C22  114.49  3.000
 EU9  H22  C27  C20  110.30  3.000
 EU9  O25  C27  C20  109.78  3.000
 EU9  C22  C27  C20  101.21  3.000
 EU9  H23  O25  C27  109.18  3.000
 EU9  C4   N9   C8   105.90  3.000
 EU9  C8   N9   C23  129.29  3.000
 EU9  C4   N9   C23  124.80  3.000
 EU9  H24  C8   N7   124.20  3.000
 EU9  H24  C8   N9   122.31  3.000
 EU9  N7   C8   N9   113.48  3.000
 EU9  C5   N7   C8   104.46  3.000
 EU9  C4   C5   C6   116.27  3.000
 EU9  C4   C5   N7   110.84  3.000
 EU9  C6   C5   N7   132.89  3.000
 EU9  N1   C6   N6   119.39  3.000
 EU9  N1   C6   C5   117.87  3.000
 EU9  N6   C6   C5   122.72  3.000
 EU9  H26  N6   H25  118.12  3.000
 EU9  H26  N6   C6   121.08  3.000
 EU9  H25  N6   C6   120.13  3.000
 EU9  C2   N1   C6   119.16  3.000
 EU9  H27  C2   N3   116.15  3.000
 EU9  H27  C2   N1   115.45  3.000
 EU9  N3   C2   N1   128.40  3.000
 EU9  C4   N3   C2   111.68  3.000
 EU9  N3   C4   C5   126.61  3.000
 EU9  N3   C4   N9   128.07  3.000
 EU9  C5   C4   N9   105.32  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
 EU9  CONST_01  C61  C1   C21  C3     0.00   0.0  0
 EU9  CONST_02  C61  C51  C41  C3     0.00   0.0  0
 EU9  CONST_03  C51  C61  C1   C21    0.00   0.0  0
 EU9  CONST_04  C51  C41  C3   C21    0.00   0.0  0
 EU9  CONST_05  C41  C51  C61  C1     0.00   0.0  0
 EU9  CONST_06  C41  C3   C21  C1     0.00   0.0  0
 EU9  CONST_07  C6   C5   C4   N9   180.00   0.0  0
 EU9  CONST_08  N7   C5   C4   N9     0.00   0.0  0
 EU9  CONST_09  C2   N3   C4   N9   180.00   0.0  0
 EU9  CONST_10  C5   N7   C8   N9     0.00   0.0  0
 EU9  CONST_11  C6   C5   N7   C8   180.00   0.0  0
 EU9  CONST_12  C4   C5   N7   C8     0.00   0.0  0
 EU9  CONST_13  C5   C4   N9   C8     0.00   0.0  0
 EU9  CONST_14  N3   C4   N9   C8   180.00   0.0  0
 EU9  CONST_15  N1   C6   C5   N7   180.00   0.0  0
 EU9  CONST_16  N3   C4   C5   N7   180.00   0.0  0
 EU9  CONST_17  C4   N9   C8   N7     0.00   0.0  0
 EU9  CONST_18  C2   N1   C6   C5     0.00   0.0  0
 EU9  CONST_19  C2   N3   C4   C5     0.00   0.0  0
 EU9  CONST_20  N3   C2   N1   C6     0.00   0.0  0
 EU9  CONST_21  N3   C4   C5   C6     0.00   0.0  0
 EU9  CONST_22  C4   C5   C6   N1     0.00   0.0  0
 EU9  CONST_23  C4   N3   C2   N1     0.00   0.0  0
 EU9  CONST_24  C5   C4   N9   C23  180.00   0.0  0
 EU9  CONST_25  N3   C4   N9   C23    0.00   0.0  0
 EU9  CONST_26  N7   C8   N9   C23  180.00   0.0  0
 EU9  CONST_27  C1   C21  C3   C7   180.00   0.0  0
 EU9  CONST_28  C51  C41  C3   C7   180.00   0.0  0
 EU9  CONST_29  N8   C41  C3   C21  180.00   0.0  0
 EU9  CONST_30  N8   C41  C51  C61  180.00   0.0  0
 EU9  CONST_31  N6   C6   C5   N7     0.00   0.0  0
 EU9  CONST_32  C2   N1   C6   N6   180.00   0.0  0
 EU9  CONST_33  C4   C5   C6   N6   180.00   0.0  0
 EU9  CONST_34  H13  C1   C21  C3   180.00   0.0  0
 EU9  CONST_35  H15  C51  C41  C3   180.00   0.0  0
 EU9  CONST_36  H14  C61  C1   C21  180.00   0.0  0
 EU9  CONST_37  H12  C21  C1   C61  180.00   0.0  0
 EU9  CONST_38  H24  C8   N9   C23    0.00   0.0  0
 EU9  CONST_39  H27  C2   N1   C6   180.00   0.0  0
 EU9  CONST_40  O9   N8   C41  C3   180.00   0.0  0
 EU9  CONST_41  O10  N8   C41  C3     0.00   0.0  0
 EU9  CONST_42  O9   N8   C41  C51    0.00   0.0  0
 EU9  CONST_43  O10  N8   C41  C51  180.00   0.0  0
 EU9  CONST_44  H25  N6   C6   C5   180.00   0.0  0
 EU9  CONST_45  H26  N6   C6   C5     0.00   0.0  0
 EU9  CONST_46  H1   O16  C15  O17    0.00   0.0  0
 EU9  Var_01    C21  C3   C7   S11  120.09  30.0  2
 EU9  Var_02    S11  C12  C13  C14  -64.99  30.0  3

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
 EU9  chir_01  C14  C13  C15  N18  positiv
 EU9  chir_02  S11  C7   C19  C12  positiv
 EU9  chir_03  C20  O24  C27  C19  negativ
 EU9  chir_04  C23  O24  N9   C22  negativ
 EU9  chir_05  C22  O26  C23  C27  negativ
 EU9  chir_06  C27  O25  C20  C22  positiv

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
 EU9  plan-1  C7   0.020
 EU9  plan-1  C3   0.020
 EU9  plan-1  C21  0.020
 EU9  plan-1  C1   0.020
 EU9  plan-1  C61  0.020
 EU9  plan-1  C51  0.020
 EU9  plan-1  C41  0.020
 EU9  plan-1  N8   0.020
 EU9  plan-1  H12  0.020
 EU9  plan-1  H13  0.020
 EU9  plan-1  H14  0.020
 EU9  plan-1  H15  0.020
 EU9  plan-2  C23  0.020
 EU9  plan-2  N9   0.020
 EU9  plan-2  C8   0.020
 EU9  plan-2  N7   0.020
 EU9  plan-2  C5   0.020
 EU9  plan-2  C6   0.020
 EU9  plan-2  N6   0.020
 EU9  plan-2  N1   0.020
 EU9  plan-2  C2   0.020
 EU9  plan-2  N3   0.020
 EU9  plan-2  C4   0.020
 EU9  plan-2  H24  0.020
 EU9  plan-2  H27  0.020
 EU9  plan-3  C41  0.020
 EU9  plan-3  N8   0.020
 EU9  plan-3  O10  0.020
 EU9  plan-3  O9   0.020
 EU9  plan-4  C6   0.020
 EU9  plan-4  N6   0.020
 EU9  plan-4  H25  0.020
 EU9  plan-4  H26  0.020
 EU9  plan-5  O17  0.020
 EU9  plan-5  C15  0.020
 EU9  plan-5  O16  0.020
 EU9  plan-5  C14  0.020
 EU9  plan-5  H1   0.020

