# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 01:20:28 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@@H]3F
#
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
 594  594  9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine  ligand  65  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_594
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
 594  CBI  C  CR15  0  -0.069   4.2449   2.8854   0.5314
 594  NAU  N  NR15  0  -0.657   4.6615   2.5887   1.8785
 594  CBA  C  CR5   0   0.644   5.9423   2.9680   2.1445
 594  OAC  O  O     0  -0.529   6.5035   2.9085   3.2281
 594  NAT  N  NR15  0  -0.661   6.4750   3.4137   0.9813
 594  CBF  C  CR15  0  -0.048   5.5492   3.4374  -0.1189
 594  CAO  C  CH2   0  -0.566   5.9563   2.5106  -1.2680
 594  SAY  S  S2    0  -0.018   5.3374   0.8672  -0.8264
 594  CBH  C  CH1   0  -0.371   3.7929   1.6442  -0.2483
 594  CAK  C  CH2   0  -0.433   2.9092   0.6956   0.5408
 594  CAI  C  CH2   0  -0.423   2.2435  -0.3688  -0.3210
 594  CAH  C  CH2   0  -0.426   1.2954  -1.2489   0.4833
 594  CAJ  C  CH2   0  -0.600   0.5583  -2.2286  -0.4130
 594  CAZ  C  C     0   0.616  -0.3880  -3.1370   0.3227
 594  OAB  O  O     0  -0.417  -0.5479  -3.1663   1.5155
 594  NAV  N  NC1   0  -0.841  -1.0863  -3.9835  -0.5290
 594  SBK  S  S     0   1.612  -2.2498  -5.0527  -0.0365
 594  OAD  O  OS    0  -0.632  -2.7159  -5.6825  -1.2473
 594  OAE  O  OS    0  -0.610  -1.8001  -5.8332   1.0810
 594  OAW  O  OC2   0  -0.567  -3.3777  -4.1156   0.5671
 594  CAN  C  CH2   0  -0.206  -4.0966  -3.2167  -0.3033
 594  CBE  C  CH1   0  -0.008  -4.0987  -1.8465   0.3167
 594  OAX  O  O2    0  -0.486  -2.7959  -1.2927   0.2651
 594  CAL  C  CH1   0  -0.037  -4.9603  -0.8506  -0.4524
 594  OAL  O  OH1   0  -0.654  -6.3070  -1.0386  -0.1467
 594  CAM  C  CH1   0   0.139  -4.3554   0.4633   0.0211
 594  F8Q  F  F     0  -0.351  -4.4418   1.4626  -0.9257
 594  CBG  C  CH1   0   0.128  -2.8814   0.1073   0.3302
 594  N9   N  NR5   0  -0.527  -1.9547   0.6737  -0.6056
 594  C8   C  CR15  0   0.102  -1.8230   0.3745  -1.9368
 594  N7   N  N     0  -0.441  -0.9310   1.1004  -2.5394
 594  C5   C  CR56  0   0.005  -0.4532   1.9384  -1.5639
 594  C4   C  CR56  0   0.497  -1.0781   1.6907  -0.3528
 594  N3   N  N     0  -0.455  -0.8535   2.3155   0.7989
 594  C2   C  CR16  0   0.040   0.0739   3.2499   0.6747
 594  N1   N  N     0  -0.469   0.7568   3.5945  -0.4133
 594  C6   C  CR6   0   0.467   0.5218   2.9526  -1.5637
 594  N6   N  NH2   0  -0.820   1.2268   3.2793  -2.6481
 594  H1   H  HCR5  0   0.281   3.4371   3.6227   0.5172
 594  H2   H  HNR5  0   0.397   4.0018   2.4770   2.6295
 594  H3   H  HNR5  0   0.400   7.4064   3.7886   0.9270
 594  H4   H  HCR5  0   0.280   5.4156   4.4531  -0.4996
 594  H5   H  HCH2  0   0.271   5.4945   2.8393  -2.2006
 594  H6   H  HCH2  0   0.290   7.0356   2.4860  -1.4135
 594  H7   H  HCH1  0   0.273   3.2500   1.9879  -1.1351
 594  H8   H  HCH2  0   0.240   3.4899   0.2282   1.3408
 594  H9   H  HCH2  0   0.240   2.1305   1.2889   1.0323
 594  H10  H  HCH2  0   0.223   1.6912   0.1190  -1.1314
 594  H11  H  HCH2  0   0.230   3.0036  -0.9918  -0.8032
 594  H12  H  HCH2  0   0.239   1.8576  -1.7887   1.2493
 594  H13  H  HCH2  0   0.229   0.5751  -0.6180   1.0117
 594  H14  H  HCH2  0   0.276  -0.0095  -1.6899  -1.1793
 594  H15  H  HCH2  0   0.291   1.2683  -2.8547  -0.9643
 594  H16  H  HNC1  0   0.455  -0.9081  -3.9592  -1.5262
 594  H17  H  HCH2  0   0.260  -3.6560  -3.1794  -1.3024
 594  H18  H  HCH2  0   0.289  -5.1166  -3.5890  -0.3927
 594  H19  H  HCH1  0   0.270  -4.4552  -1.9084   1.3544
 594  H20  H  HCH1  0   0.249  -4.7664  -0.9617  -1.5299
 594  H21  H  HOH1  0   0.469  -6.8461  -0.6307  -0.8310
 594  H22  H  HCH1  0   0.261  -4.8572   0.8077   0.9278
 594  H23  H  HCH1  0   0.288  -2.5935   0.4769   1.3175
 594  H24  H  HCR5  0   0.299  -2.4070  -0.4017  -2.4082
 594  H25  H  HCR6  0   0.258   0.3132   3.8091   1.5726
 594  H26  H  HNH2  0   0.412   1.0210   2.8690  -3.5423
 594  H27  H  HNH2  0   0.404   1.8471   4.0704  -2.6233

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
 594  OAE  SBK  deloc     1.435  0.020  1.435
 594  OAD  SBK  deloc     1.442  0.020  1.442
 594  SBK  OAW  single    1.586  0.020  1.586
 594  SBK  NAV  single    1.655  0.020  1.655
 594  OAW  CAN  single    1.443  0.020  1.443
 594  OAL  CAL  single    1.394  0.020  1.394
 594  NAV  CAZ  single    1.389  0.020  1.389
 594  CAN  CBE  single    1.504  0.020  1.504
 594  CBE  CAL  single    1.525  0.020  1.525
 594  CBE  OAX  single    1.417  0.020  1.417
 594  CAL  CAM  single    1.522  0.020  1.522
 594  CAZ  OAB  double    1.204  0.020  1.204
 594  CAZ  CAJ  single    1.504  0.020  1.504
 594  OAX  CBG  single    1.404  0.020  1.404
 594  CAM  CBG  single    1.548  0.020  1.548
 594  CAM  F8Q  single    1.379  0.020  1.379
 594  CAJ  CAH  single    1.519  0.020  1.519
 594  CBG  N9   single    1.434  0.020  1.434
 594  CAH  CAI  single    1.523  0.020  1.523
 594  N9   C4   aromatic  1.366  0.020  1.366
 594  N9   C8   aromatic  1.371  0.020  1.371
 594  N3   C4   aromatic  1.329  0.020  1.329
 594  N3   C2   aromatic  1.322  0.020  1.322
 594  C4   C5   aromatic  1.385  0.020  1.385
 594  CAI  CAK  single    1.523  0.020  1.523
 594  C8   N7   aromatic  1.298  0.020  1.298
 594  C2   N1   aromatic  1.330  0.020  1.330
 594  C5   N7   aromatic  1.372  0.020  1.372
 594  C5   C6   aromatic  1.407  0.020  1.407
 594  CAK  CBH  single    1.518  0.020  1.518
 594  N1   C6   aromatic  1.338  0.020  1.338
 594  NAU  CBI  single    1.441  0.020  1.441
 594  NAU  CBA  single    1.362  0.020  1.362
 594  C6   N6   single    1.334  0.020  1.334
 594  CBI  CBH  single    1.534  0.020  1.534
 594  CBI  CBF  single    1.558  0.020  1.558
 594  CBH  SAY  single    1.823  0.020  1.823
 594  CBA  OAC  double    1.222  0.020  1.222
 594  CBA  NAT  single    1.355  0.020  1.355
 594  CBF  NAT  single    1.438  0.020  1.438
 594  CBF  CAO  single    1.531  0.020  1.531
 594  SAY  CAO  single    1.811  0.020  1.811
 594  CBI  H1   single    0.970  0.020  1.090
 594  NAU  H2   single    0.890  0.020  1.040
 594  NAT  H3   single    0.860  0.020  1.020
 594  CBF  H4   single    0.970  0.020  1.090
 594  CAO  H5   single    0.970  0.020  1.090
 594  CAO  H6   single    0.970  0.020  1.090
 594  CBH  H7   single    0.970  0.020  1.090
 594  CAK  H8   single    0.970  0.020  1.090
 594  CAK  H9   single    0.970  0.020  1.090
 594  CAI  H10  single    0.970  0.020  1.090
 594  CAI  H11  single    0.970  0.020  1.090
 594  CAH  H12  single    0.970  0.020  1.090
 594  CAH  H13  single    0.970  0.020  1.090
 594  CAJ  H14  single    0.970  0.020  1.090
 594  CAJ  H15  single    0.970  0.020  1.090
 594  NAV  H16  single    0.860  0.020  1.020
 594  CAN  H17  single    0.970  0.020  1.090
 594  CAN  H18  single    0.970  0.020  1.090
 594  CBE  H19  single    0.970  0.020  1.090
 594  CAL  H20  single    0.970  0.020  1.090
 594  OAL  H21  single    0.850  0.020  0.980
 594  CAM  H22  single    0.970  0.020  1.090
 594  CBG  H23  single    0.970  0.020  1.090
 594  C8   H24  single    0.930  0.020  1.080
 594  C2   H25  single    0.930  0.020  1.080
 594  N6   H26  single    0.860  0.020  1.020
 594  N6   H27  single    0.860  0.020  1.020

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
 594  H1   CBI  CBH  108.74  3.000
 594  H1   CBI  CBF  111.95  3.000
 594  CBH  CBI  CBF  108.73  3.000
 594  H1   CBI  NAU  111.38  3.000
 594  CBF  CBI  NAU  102.77  3.000
 594  CBH  CBI  NAU  113.19  3.000
 594  H2   NAU  CBA  120.13  3.000
 594  H2   NAU  CBI  122.09  3.000
 594  CBA  NAU  CBI  113.40  3.000
 594  NAT  CBA  OAC  126.65  3.000
 594  NAT  CBA  NAU  107.08  3.000
 594  OAC  CBA  NAU  126.27  3.000
 594  H3   NAT  CBF  123.29  3.000
 594  H3   NAT  CBA  122.23  3.000
 594  CBF  NAT  CBA  114.15  3.000
 594  H4   CBF  CAO  109.48  3.000
 594  H4   CBF  NAT  111.14  3.000
 594  CAO  CBF  NAT  113.13  3.000
 594  H4   CBF  CBI  111.85  3.000
 594  CAO  CBF  CBI  108.74  3.000
 594  NAT  CBF  CBI  102.34  3.000
 594  H6   CAO  H5   108.17  3.000
 594  H6   CAO  SAY  110.53  3.000
 594  H5   CAO  SAY  109.70  3.000
 594  H6   CAO  CBF  112.17  3.000
 594  H5   CAO  CBF  110.27  3.000
 594  SAY  CAO  CBF  105.99  3.000
 594  CBH  SAY  CAO   88.86  3.000
 594  H7   CBH  CAK  109.18  3.000
 594  H7   CBH  SAY  107.28  3.000
 594  CAK  CBH  SAY  113.06  3.000
 594  H7   CBH  CBI  107.68  3.000
 594  SAY  CBH  CBI  104.86  3.000
 594  CAK  CBH  CBI  114.39  3.000
 594  H9   CAK  H8   106.31  3.000
 594  H9   CAK  CAI  108.77  3.000
 594  H8   CAK  CAI  110.33  3.000
 594  H9   CAK  CBH  107.98  3.000
 594  H8   CAK  CBH  109.78  3.000
 594  CAI  CAK  CBH  113.40  3.000
 594  H11  CAI  H10  106.12  3.000
 594  H11  CAI  CAH  109.63  3.000
 594  H10  CAI  CAH  109.52  3.000
 594  H11  CAI  CAK  110.09  3.000
 594  H10  CAI  CAK  109.14  3.000
 594  CAH  CAI  CAK  112.15  3.000
 594  H13  CAH  H12  106.57  3.000
 594  H13  CAH  CAJ  109.73  3.000
 594  H12  CAH  CAJ  110.17  3.000
 594  H13  CAH  CAI  109.37  3.000
 594  H12  CAH  CAI  109.59  3.000
 594  CAJ  CAH  CAI  111.29  3.000
 594  H15  CAJ  H14  105.37  3.000
 594  H15  CAJ  CAZ  107.99  3.000
 594  H14  CAJ  CAZ  108.25  3.000
 594  H15  CAJ  CAH  110.56  3.000
 594  H14  CAJ  CAH  110.31  3.000
 594  CAZ  CAJ  CAH  113.97  3.000
 594  NAV  CAZ  OAB  121.73  3.000
 594  OAB  CAZ  CAJ  125.66  3.000
 594  NAV  CAZ  CAJ  112.61  3.000
 594  H16  NAV  SBK  115.59  3.000
 594  H16  NAV  CAZ  120.02  3.000
 594  SBK  NAV  CAZ  124.37  3.000
 594  OAW  SBK  OAE  104.35  3.000
 594  OAW  SBK  OAD  110.35  3.000
 594  OAE  SBK  OAD  121.16  3.000
 594  OAW  SBK  NAV  103.38  3.000
 594  OAD  SBK  NAV  105.04  3.000
 594  OAE  SBK  NAV  111.27  3.000
 594  CAN  OAW  SBK  119.53  3.000
 594  H18  CAN  H17  108.31  3.000
 594  H18  CAN  CBE  110.11  3.000
 594  H17  CAN  CBE  110.27  3.000
 594  H18  CAN  OAW  107.64  3.000
 594  H17  CAN  OAW  111.83  3.000
 594  CBE  CAN  OAW  108.63  3.000
 594  H19  CBE  CAL  109.25  3.000
 594  H19  CBE  OAX  110.78  3.000
 594  CAL  CBE  OAX  104.23  3.000
 594  H19  CBE  CAN  109.78  3.000
 594  OAX  CBE  CAN  109.87  3.000
 594  CAL  CBE  CAN  112.82  3.000
 594  CBG  OAX  CBE  109.40  3.000
 594  H20  CAL  CAM  108.77  3.000
 594  H20  CAL  OAL  111.80  3.000
 594  CAM  CAL  OAL  115.61  3.000
 594  H20  CAL  CBE  109.17  3.000
 594  CAM  CAL  CBE  100.51  3.000
 594  OAL  CAL  CBE  110.32  3.000
 594  H21  OAL  CAL  109.17  3.000
 594  H22  CAM  CBG  110.14  3.000
 594  H22  CAM  F8Q  108.22  3.000
 594  CBG  CAM  F8Q  111.31  3.000
 594  H22  CAM  CAL  110.36  3.000
 594  F8Q  CAM  CAL  112.77  3.000
 594  CBG  CAM  CAL  104.01  3.000
 594  H23  CBG  N9   106.61  3.000
 594  H23  CBG  CAM  110.71  3.000
 594  N9   CBG  CAM  113.23  3.000
 594  H23  CBG  OAX  111.29  3.000
 594  N9   CBG  OAX  108.92  3.000
 594  CAM  CBG  OAX  106.14  3.000
 594  C4   N9   C8   106.29  3.000
 594  C8   N9   CBG  127.58  3.000
 594  C4   N9   CBG  126.01  3.000
 594  H24  C8   N7   124.81  3.000
 594  H24  C8   N9   121.93  3.000
 594  N7   C8   N9   113.25  3.000
 594  C5   N7   C8   104.52  3.000
 594  C6   C5   C4   116.20  3.000
 594  C6   C5   N7   132.98  3.000
 594  C4   C5   N7   110.81  3.000
 594  N3   C4   C5   126.67  3.000
 594  C5   C4   N9   105.11  3.000
 594  N3   C4   N9   128.21  3.000
 594  C2   N3   C4   111.67  3.000
 594  H25  C2   N1   115.49  3.000
 594  H25  C2   N3   116.19  3.000
 594  N1   C2   N3   128.31  3.000
 594  C6   N1   C2   119.27  3.000
 594  N6   C6   N1   119.25  3.000
 594  N6   C6   C5   122.87  3.000
 594  N1   C6   C5   117.88  3.000
 594  H27  N6   H26  117.99  3.000
 594  H27  N6   C6   119.90  3.000
 594  H26  N6   C6   121.00  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
 594  CONST_01  C2   N3   C4   N9    180.00   0.0  0
 594  CONST_02  N7   C5   C4   N9      0.00   0.0  0
 594  CONST_03  C6   C5   C4   N9    180.00   0.0  0
 594  CONST_04  C5   N7   C8   N9      0.00   0.0  0
 594  CONST_05  N3   C4   N9   C8    180.00   0.0  0
 594  CONST_06  C5   C4   N9   C8      0.00   0.0  0
 594  CONST_07  C4   C5   N7   C8      0.00   0.0  0
 594  CONST_08  C6   C5   N7   C8    180.00   0.0  0
 594  CONST_09  C4   N9   C8   N7      0.00   0.0  0
 594  CONST_10  N3   C4   C5   N7    180.00   0.0  0
 594  CONST_11  N1   C6   C5   N7    180.00   0.0  0
 594  CONST_12  C2   N3   C4   C5      0.00   0.0  0
 594  CONST_13  C2   N1   C6   C5      0.00   0.0  0
 594  CONST_14  N1   C2   N3   C4      0.00   0.0  0
 594  CONST_15  N1   C6   C5   C4      0.00   0.0  0
 594  CONST_16  C6   C5   C4   N3      0.00   0.0  0
 594  CONST_17  C6   N1   C2   N3      0.00   0.0  0
 594  CONST_18  N3   C4   N9   CBG     0.00   0.0  0
 594  CONST_19  C5   C4   N9   CBG   180.00   0.0  0
 594  CONST_20  N7   C8   N9   CBG   180.00   0.0  0
 594  CONST_21  NAT  CBA  NAU  CBI     0.00   0.0  0
 594  CONST_22  CBF  NAT  CBA  NAU     0.00   0.0  0
 594  CONST_23  N6   C6   C5   N7      0.00   0.0  0
 594  CONST_24  N6   C6   C5   C4    180.00   0.0  0
 594  CONST_25  N6   C6   N1   C2    180.00   0.0  0
 594  CONST_26  OAC  CBA  NAU  CBI   180.00   0.0  0
 594  CONST_27  CBF  NAT  CBA  OAC   180.00   0.0  0
 594  CONST_28  H24  C8   N9   CBG     0.00   0.0  0
 594  CONST_29  H25  C2   N3   C4    180.00   0.0  0
 594  CONST_30  H3   NAT  CBA  NAU   180.00   0.0  0
 594  CONST_32  H26  N6   C6   C5      0.00   0.0  0
 594  CONST_33  H27  N6   C6   C5    180.00   0.0  0
 594  CONST_34  SBK  NAV  CAZ  CAJ   180.00   0.0  0
 594  CONST_35  SBK  NAV  CAZ  OAB     0.00   0.0  0
 594  CONST_36  H16  NAV  CAZ  CAJ     0.00   0.0  0
 594  Var_01    H5   CAO  SAY  CBH   -77.17  30.0  1
 594  Var_02    CAH  CAI  CAK  CBH  -176.36  30.0  2
 594  Var_03    CBE  CAN  OAW  SBK  -130.81  30.0  3
 594  Var_04    CAJ  CAH  CAI  CAK   175.39  30.0  1
 594  Var_05    CAZ  CAJ  CAH  CAI   179.53  30.0  2
 594  Var_06    NAV  CAZ  CAJ  CAH   177.56  30.0  1
 594  Var_07    OAE  SBK  NAV  CAZ   -48.64  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
 594  chir_01  CBI  NAU  CBH  CBF  positiv
 594  chir_02  CBF  NAT  CBI  CAO  positiv
 594  chir_03  CBH  SAY  CAK  CBI  negativ
 594  chir_04  CBE  CAN  CAL  OAX  positiv
 594  chir_05  CAL  OAL  CAM  CBE  negativ
 594  chir_06  CAM  F8Q  CBG  CAL  positiv
 594  chir_07  CBG  OAX  N9   CAM  negativ

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
 594  plan-1  CAJ  0.020
 594  plan-1  CAZ  0.020
 594  plan-1  OAB  0.020
 594  plan-1  NAV  0.020
 594  plan-1  SBK  0.020
 594  plan-1  H16  0.020
 594  plan-2  C6   0.020
 594  plan-2  N6   0.020
 594  plan-2  H26  0.020
 594  plan-2  H27  0.020
 594  plan-3  CBG  0.020
 594  plan-3  N9   0.020
 594  plan-3  C8   0.020
 594  plan-3  N7   0.020
 594  plan-3  C5   0.020
 594  plan-3  C4   0.020
 594  plan-3  N3   0.020
 594  plan-3  C2   0.020
 594  plan-3  N1   0.020
 594  plan-3  C6   0.020
 594  plan-3  N6   0.020
 594  plan-3  H24  0.020
 594  plan-3  H25  0.020
 594  plan-4  CBI  0.020
 594  plan-4  NAU  0.020
 594  plan-4  CBA  0.020
 594  plan-4  OAC  0.020
 594  plan-4  NAT  0.020
 594  plan-4  CBF  0.020
 594  plan-4  H2   0.020
 594  plan-4  H3   0.020

