# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 13:03:43 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 2-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-3-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4)CC(O)=O)nc2
#
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
 91K  91K  '2-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-3-yl]ethanoic acid'  ligand  57  34  .  2022-03-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_91K
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
 91K  OAW  O   O     0  -0.441    9.8806  -0.9313   0.5486
 91K  CAV  C   C     0   0.556    9.4600  -2.0617   0.5565
 91K  OAX  O   OH1   0  -0.596   10.1757  -3.0981   0.9805
 91K  CAU  C   CH2   0  -0.589    8.0941  -2.4842   0.0909
 91K  CAT  C   CH1   0  -0.288    7.2004  -1.3386  -0.3414
 91K  CAY  C   CH2   0  -0.234    6.7947  -0.3901   0.7868
 91K  CAS  C   CH2   0  -0.458    5.8538  -1.8159  -0.8806
 91K  CAR  C   CH2   0  -0.267    4.9762  -0.5763  -0.8106
 91K  NAQ  N   NT    0  -0.463    5.5069   0.1406   0.3510
 91K  CAP  C   C     0   0.501    5.0250   1.2845   0.8514
 91K  OAZ  O   O     0  -0.492    5.5879   1.9181   1.7365
 91K  CAO  C   CR6   0  -0.032    3.7393   1.7887   0.2695
 91K  CBA  C   CR16  0  -0.375    2.5497   1.1186   0.5008
 91K  CAN  C   CR16  0  -0.300    3.7418   2.9813  -0.4472
 91K  CAM  C   CR16  0  -0.236    2.5445   3.4691  -0.9441
 91K  CAL  C   CR16  0  -0.312    1.3440   2.8080  -0.7230
 91K  CAK  C   CR6   0   0.384    1.3414   1.6233   0.0130
 91K  NAJ  N   NH1   0  -0.767    0.1974   0.8826   0.3120
 91K  CAI  C   CR5   0   0.347   -1.0750   1.0815  -0.0870
 91K  SBB  S   S2    0   0.199   -2.3104  -0.0256   0.4491
 91K  NAH  N   N     0  -0.448   -1.5044   2.0395  -0.8577
 91K  CAG  C   CR15  0   0.076   -2.8374   1.9306  -1.0660
 91K  CAF  C   CR5   0  -0.409   -3.4749   0.8909  -0.4620
 91K  CAE  C   C     0   0.538   -4.9076   0.6001  -0.5809
 91K  OBC  O   O     0  -0.459   -5.6372   1.3070  -1.2554
 91K  NAD  N   NH1   0  -0.768   -5.3664  -0.4861   0.0902
 91K  CAC  C   CR6   0   0.350   -6.7190  -0.8779   0.0359
 91K  CAB  C   CR6   0  -0.069   -7.6952  -0.1494   0.7111
 91K  CL1  CL  CL    0  -0.112   -7.2383   1.2352   1.6381
 91K  CBH  C   CR16  0  -0.250   -9.0284  -0.5234   0.6718
 91K  CBG  C   CR16  0  -0.244   -9.3843  -1.6539  -0.0461
 91K  CBF  C   CR16  0  -0.311   -8.4204  -2.3943  -0.7131
 91K  CBD  C   CR6   0   0.076   -7.0816  -2.0157  -0.6901
 91K  CBE  C   CH3   0  -0.725   -6.0425  -2.8119  -1.4213
 91K  H1   H   HOH1  0   0.480   11.0505  -2.8008   1.2725
 91K  H2   H   HCH2  0   0.297    8.2277  -3.1888  -0.7368
 91K  H3   H   HCH2  0   0.280    7.6169  -3.0612   0.8901
 91K  H4   H   HCH1  0   0.258    7.7012  -0.7573  -1.1218
 91K  H5   H   HCH2  0   0.236    6.6862  -0.9256   1.7361
 91K  H6   H   HCH2  0   0.256    7.5138   0.4127   0.9379
 91K  H7   H   HCH2  0   0.260    5.9187  -2.2173  -1.8915
 91K  H8   H   HCH2  0   0.240    5.4467  -2.5995  -0.2357
 91K  H9   H   HCH2  0   0.246    5.0713   0.0327  -1.7138
 91K  H10  H   HCH2  0   0.261    3.9249  -0.8279  -0.6869
 91K  H11  H   HCR6  0   0.282    2.5502   0.1965   1.0724
 91K  H12  H   HCR6  0   0.261    4.6669   3.5145  -0.6228
 91K  H13  H   HCR6  0   0.264    2.5354   4.3886  -1.5147
 91K  H14  H   HCR6  0   0.294    0.4262   3.2131  -1.1165
 91K  H15  H   HNH1  0   0.429    0.3607   0.0705   0.8879
 91K  H16  H   HCR5  0   0.288   -3.3359   2.6575  -1.6917
 91K  H17  H   HNH1  0   0.412   -4.7316  -1.0886   0.5926
 91K  H18  H   HCR6  0   0.281   -9.7735   0.0556   1.1994
 91K  H19  H   HCR6  0   0.269  -10.4216  -1.9588  -0.0806
 91K  H20  H   HCR6  0   0.260   -8.7113  -3.2774  -1.2679
 91K  H21  H   HCH3  0   0.254   -5.3703  -3.3237  -0.7300
 91K  H22  H   HCH3  0   0.255   -6.5091  -3.5711  -2.0461
 91K  H23  H   HCH3  0   0.253   -5.4266  -2.1795  -2.0609

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
 91K  OAW  CAV  double    1.206  0.020  1.206
 91K  CAV  OAX  single    1.329  0.020  1.329
 91K  CAV  CAU  single    1.504  0.020  1.504
 91K  CAT  CAU  single    1.516  0.020  1.516
 91K  CAT  CAS  single    1.527  0.020  1.527
 91K  CAT  CAY  single    1.529  0.020  1.529
 91K  CAS  CAR  single    1.520  0.020  1.520
 91K  CAY  NAQ  single    1.459  0.020  1.459
 91K  NAQ  CAR  single    1.465  0.020  1.465
 91K  NAQ  CAP  single    1.338  0.020  1.338
 91K  OAZ  CAP  double    1.225  0.020  1.225
 91K  CAP  CAO  single    1.499  0.020  1.499
 91K  CBA  CAO  aromatic  1.385  0.020  1.385
 91K  CBA  CAK  aromatic  1.397  0.020  1.397
 91K  CAO  CAN  aromatic  1.391  0.020  1.391
 91K  NAJ  CAK  single    1.395  0.020  1.395
 91K  NAJ  CAI  single    1.348  0.020  1.348
 91K  NAH  CAI  aromatic  1.302  0.020  1.302
 91K  NAH  CAG  aromatic  1.354  0.020  1.354
 91K  CAK  CAL  aromatic  1.395  0.020  1.395
 91K  CAI  SBB  aromatic  1.743  0.020  1.743
 91K  CAG  CAF  aromatic  1.361  0.020  1.361
 91K  CAN  CAM  aromatic  1.385  0.020  1.385
 91K  CAL  CAM  aromatic  1.388  0.020  1.388
 91K  CAF  SBB  aromatic  1.740  0.020  1.740
 91K  CAF  CAE  single    1.467  0.020  1.467
 91K  CBE  CBD  single    1.499  0.020  1.499
 91K  NAD  CAE  single    1.357  0.020  1.357
 91K  NAD  CAC  single    1.409  0.020  1.409
 91K  CAE  OBC  double    1.219  0.020  1.219
 91K  CBD  CAC  aromatic  1.398  0.020  1.398
 91K  CBD  CBF  aromatic  1.391  0.020  1.391
 91K  CAC  CAB  aromatic  1.393  0.020  1.393
 91K  CBF  CBG  aromatic  1.386  0.020  1.386
 91K  CAB  CL1  single    1.728  0.020  1.728
 91K  CAB  CBH  aromatic  1.385  0.020  1.385
 91K  CBG  CBH  aromatic  1.386  0.020  1.386
 91K  OAX  H1   single    0.850  0.020  0.980
 91K  CAU  H2   single    0.970  0.020  1.090
 91K  CAU  H3   single    0.970  0.020  1.090
 91K  CAT  H4   single    0.970  0.020  1.090
 91K  CAY  H5   single    0.970  0.020  1.090
 91K  CAY  H6   single    0.970  0.020  1.090
 91K  CAS  H7   single    0.970  0.020  1.090
 91K  CAS  H8   single    0.970  0.020  1.090
 91K  CAR  H9   single    0.970  0.020  1.090
 91K  CAR  H10  single    0.970  0.020  1.090
 91K  CBA  H11  single    0.930  0.020  1.080
 91K  CAN  H12  single    0.930  0.020  1.080
 91K  CAM  H13  single    0.930  0.020  1.080
 91K  CAL  H14  single    0.930  0.020  1.080
 91K  NAJ  H15  single    0.860  0.020  1.020
 91K  CAG  H16  single    0.930  0.020  1.080
 91K  NAD  H17  single    0.860  0.020  1.020
 91K  CBH  H18  single    0.930  0.020  1.080
 91K  CBG  H19  single    0.930  0.020  1.080
 91K  CBF  H20  single    0.930  0.020  1.080
 91K  CBE  H21  single    0.970  0.020  1.090
 91K  CBE  H22  single    0.970  0.020  1.090
 91K  CBE  H23  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
 91K  CAU  CAV  OAX  111.65  3.000
 91K  CAU  CAV  OAW  125.32  3.000
 91K  OAX  CAV  OAW  123.03  3.000
 91K  H1   OAX  CAV  110.06  3.000
 91K  H3   CAU  H2   105.41  3.000
 91K  H3   CAU  CAT  110.45  3.000
 91K  H2   CAU  CAT  110.04  3.000
 91K  H3   CAU  CAV  108.54  3.000
 91K  H2   CAU  CAV  107.69  3.000
 91K  CAT  CAU  CAV  114.30  3.000
 91K  H4   CAT  CAS  108.53  3.000
 91K  H4   CAT  CAY  108.55  3.000
 91K  CAS  CAT  CAY  102.74  3.000
 91K  H4   CAT  CAU  109.57  3.000
 91K  CAY  CAT  CAU  114.51  3.000
 91K  CAS  CAT  CAU  112.60  3.000
 91K  H6   CAY  H5   107.81  3.000
 91K  H6   CAY  NAQ  110.87  3.000
 91K  H5   CAY  NAQ  110.44  3.000
 91K  H6   CAY  CAT  112.63  3.000
 91K  H5   CAY  CAT  111.26  3.000
 91K  NAQ  CAY  CAT  103.85  3.000
 91K  H8   CAS  H7   107.78  3.000
 91K  H8   CAS  CAR  110.02  3.000
 91K  H7   CAS  CAR  112.17  3.000
 91K  H8   CAS  CAT  110.12  3.000
 91K  H7   CAS  CAT  112.97  3.000
 91K  CAR  CAS  CAT  103.76  3.000
 91K  H10  CAR  H9   107.86  3.000
 91K  H10  CAR  NAQ  111.91  3.000
 91K  H9   CAR  NAQ  110.54  3.000
 91K  H10  CAR  CAS  111.99  3.000
 91K  H9   CAR  CAS  111.46  3.000
 91K  NAQ  CAR  CAS  103.09  3.000
 91K  CAP  NAQ  CAR  125.77  3.000
 91K  CAP  NAQ  CAY  121.13  3.000
 91K  CAR  NAQ  CAY  112.24  3.000
 91K  CAO  CAP  OAZ  120.03  3.000
 91K  CAO  CAP  NAQ  116.83  3.000
 91K  OAZ  CAP  NAQ  123.13  3.000
 91K  CAN  CAO  CBA  120.15  3.000
 91K  CAN  CAO  CAP  119.14  3.000
 91K  CBA  CAO  CAP  120.62  3.000
 91K  H11  CBA  CAK  119.42  3.000
 91K  H11  CBA  CAO  119.93  3.000
 91K  CAK  CBA  CAO  120.65  3.000
 91K  H12  CAN  CAM  120.48  3.000
 91K  H12  CAN  CAO  120.49  3.000
 91K  CAM  CAN  CAO  119.02  3.000
 91K  H13  CAM  CAL  118.78  3.000
 91K  H13  CAM  CAN  119.71  3.000
 91K  CAL  CAM  CAN  121.51  3.000
 91K  H14  CAL  CAK  120.69  3.000
 91K  H14  CAL  CAM  119.96  3.000
 91K  CAK  CAL  CAM  119.36  3.000
 91K  NAJ  CAK  CAL  124.44  3.000
 91K  CAL  CAK  CBA  119.29  3.000
 91K  NAJ  CAK  CBA  116.26  3.000
 91K  H15  NAJ  CAI  116.13  3.000
 91K  H15  NAJ  CAK  114.64  3.000
 91K  CAI  NAJ  CAK  129.20  3.000
 91K  NAH  CAI  SBB  114.55  3.000
 91K  SBB  CAI  NAJ  118.95  3.000
 91K  NAH  CAI  NAJ  126.50  3.000
 91K  CAF  SBB  CAI   88.78  3.000
 91K  CAG  NAH  CAI  110.89  3.000
 91K  H16  CAG  CAF  123.68  3.000
 91K  H16  CAG  NAH  119.29  3.000
 91K  CAF  CAG  NAH  117.03  3.000
 91K  CAE  CAF  CAG  124.96  3.000
 91K  CAE  CAF  SBB  126.29  3.000
 91K  CAG  CAF  SBB  108.75  3.000
 91K  NAD  CAE  OBC  122.37  3.000
 91K  OBC  CAE  CAF  120.95  3.000
 91K  NAD  CAE  CAF  116.67  3.000
 91K  H17  NAD  CAC  117.19  3.000
 91K  H17  NAD  CAE  120.77  3.000
 91K  CAC  NAD  CAE  121.88  3.000
 91K  CBD  CAC  CAB  119.73  3.000
 91K  CAB  CAC  NAD  120.57  3.000
 91K  CBD  CAC  NAD  119.70  3.000
 91K  CBH  CAB  CL1  119.08  3.000
 91K  CBH  CAB  CAC  121.31  3.000
 91K  CL1  CAB  CAC  119.60  3.000
 91K  H18  CBH  CBG  120.85  3.000
 91K  H18  CBH  CAB  120.33  3.000
 91K  CBG  CBH  CAB  118.83  3.000
 91K  H19  CBG  CBF  120.06  3.000
 91K  H19  CBG  CBH  119.52  3.000
 91K  CBF  CBG  CBH  120.42  3.000
 91K  H20  CBF  CBD  119.27  3.000
 91K  H20  CBF  CBG  119.69  3.000
 91K  CBD  CBF  CBG  121.04  3.000
 91K  CBE  CBD  CBF  120.95  3.000
 91K  CBF  CBD  CAC  118.67  3.000
 91K  CBE  CBD  CAC  120.38  3.000
 91K  H23  CBE  H22  108.06  3.000
 91K  H23  CBE  H21  107.20  3.000
 91K  H22  CBE  H21  107.49  3.000
 91K  H23  CBE  CBD  111.69  3.000
 91K  H22  CBE  CBD  110.68  3.000
 91K  H21  CBE  CBD  111.52  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
 91K  CONST_01  CAL  CAK  CBA  CAO     0.00   0.0  0
 91K  CONST_02  CAL  CAM  CAN  CAO     0.00   0.0  0
 91K  CONST_03  CAM  CAN  CAO  CBA     0.00   0.0  0
 91K  CONST_04  CAM  CAL  CAK  CBA     0.00   0.0  0
 91K  CONST_05  CAK  CBA  CAO  CAN     0.00   0.0  0
 91K  CONST_06  CAK  CAL  CAM  CAN     0.00   0.0  0
 91K  CONST_07  CAF  CAG  NAH  CAI     0.00   0.0  0
 91K  CONST_08  CAG  CAF  SBB  CAI     0.00   0.0  0
 91K  CONST_09  CAG  NAH  CAI  SBB     0.00   0.0  0
 91K  CONST_10  NAH  CAG  CAF  SBB     0.00   0.0  0
 91K  CONST_11  CAF  SBB  CAI  NAH     0.00   0.0  0
 91K  CONST_12  CBG  CBF  CBD  CAC     0.00   0.0  0
 91K  CONST_13  CBG  CBH  CAB  CAC     0.00   0.0  0
 91K  CONST_14  CBF  CBD  CAC  CAB     0.00   0.0  0
 91K  CONST_15  CBF  CBG  CBH  CAB     0.00   0.0  0
 91K  CONST_16  CBD  CAC  CAB  CBH     0.00   0.0  0
 91K  CONST_17  CBD  CBF  CBG  CBH     0.00   0.0  0
 91K  CONST_18  CAK  CBA  CAO  CAP   180.00   0.0  0
 91K  CONST_19  CAM  CAN  CAO  CAP   180.00   0.0  0
 91K  CONST_20  NAJ  CAK  CBA  CAO   180.00   0.0  0
 91K  CONST_21  NAJ  CAK  CAL  CAM   180.00   0.0  0
 91K  CONST_22  CAG  NAH  CAI  NAJ   180.00   0.0  0
 91K  CONST_23  CAF  SBB  CAI  NAJ   180.00   0.0  0
 91K  CONST_24  CAE  CAF  SBB  CAI   180.00   0.0  0
 91K  CONST_25  CAE  CAF  CAG  NAH   180.00   0.0  0
 91K  CONST_26  CBF  CBD  CAC  NAD   180.00   0.0  0
 91K  CONST_27  CBH  CAB  CAC  NAD   180.00   0.0  0
 91K  CONST_28  CBE  CBD  CAC  CAB   180.00   0.0  0
 91K  CONST_29  CBD  CAC  CAB  CL1   180.00   0.0  0
 91K  CONST_30  CBG  CBH  CAB  CL1   180.00   0.0  0
 91K  CONST_31  CBE  CBD  CBF  CBG   180.00   0.0  0
 91K  CONST_32  CAO  CAP  NAQ  CAY   180.00   0.0  0
 91K  CONST_33  CAO  CAP  NAQ  CAR     0.00   0.0  0
 91K  CONST_34  H13  CAM  CAN  CAO   180.00   0.0  0
 91K  CONST_35  H12  CAN  CAO  CBA   180.00   0.0  0
 91K  CONST_36  H14  CAL  CAK  CBA   180.00   0.0  0
 91K  CONST_37  H11  CBA  CAO  CAN   180.00   0.0  0
 91K  CONST_38  H16  CAG  NAH  CAI   180.00   0.0  0
 91K  CONST_39  H20  CBF  CBD  CAC   180.00   0.0  0
 91K  CONST_40  H18  CBH  CAB  CAC   180.00   0.0  0
 91K  CONST_41  H19  CBG  CBH  CAB   180.00   0.0  0
 91K  CONST_42  OAZ  CAP  NAQ  CAY     0.00   0.0  0
 91K  CONST_43  OAZ  CAP  NAQ  CAR   180.00   0.0  0
 91K  CONST_44  CAC  NAD  CAE  CAF   180.00   0.0  0
 91K  CONST_48  CAC  NAD  CAE  OBC     0.00   0.0  0
 91K  CONST_49  H1   OAX  CAV  OAW     0.00   0.0  0
 91K  Var_01    NAQ  CAR  CAS  CAT   -31.52  30.0  1
 91K  Var_02    CAR  NAQ  CAY  CAT    10.54  30.0  1
 91K  Var_03    CAS  CAR  NAQ  CAY    13.18  30.0  1
 91K  Var_04    CBA  CAO  CAP  NAQ    69.28  30.0  2
 91K  Var_05    CAI  NAJ  CAK  CBA  -175.70  30.0  3
 91K  Var_06    NAH  CAI  NAJ  CAK    -0.05  30.0  2
 91K  Var_07    NAD  CAE  CAF  SBB     0.29  30.0  2
 91K  Var_08    H21  CBE  CBD  CAC    68.62  30.0  2
 91K  Var_09    CAT  CAU  CAV  OAW    -3.35  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
 91K  chir_01  CAT  CAU  CAS  CAY  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
 91K  plan-1  NAJ  0.020
 91K  plan-1  CAI  0.020
 91K  plan-1  SBB  0.020
 91K  plan-1  NAH  0.020
 91K  plan-1  CAG  0.020
 91K  plan-1  CAF  0.020
 91K  plan-1  CAE  0.020
 91K  plan-1  H16  0.020
 91K  plan-2  CAP  0.020
 91K  plan-2  CAO  0.020
 91K  plan-2  CBA  0.020
 91K  plan-2  CAN  0.020
 91K  plan-2  CAM  0.020
 91K  plan-2  CAL  0.020
 91K  plan-2  CAK  0.020
 91K  plan-2  NAJ  0.020
 91K  plan-2  H11  0.020
 91K  plan-2  H12  0.020
 91K  plan-2  H13  0.020
 91K  plan-2  H14  0.020
 91K  plan-3  NAD  0.020
 91K  plan-3  CAC  0.020
 91K  plan-3  CAB  0.020
 91K  plan-3  CL1  0.020
 91K  plan-3  CBH  0.020
 91K  plan-3  CBG  0.020
 91K  plan-3  CBF  0.020
 91K  plan-3  CBD  0.020
 91K  plan-3  CBE  0.020
 91K  plan-3  H18  0.020
 91K  plan-3  H19  0.020
 91K  plan-3  H20  0.020
 91K  plan-4  CAF  0.020
 91K  plan-4  CAE  0.020
 91K  plan-4  OBC  0.020
 91K  plan-4  NAD  0.020
 91K  plan-4  CAC  0.020
 91K  plan-4  H17  0.020
 91K  plan-5  CAY  0.020
 91K  plan-5  CAR  0.020
 91K  plan-5  NAQ  0.020
 91K  plan-5  CAP  0.020
 91K  plan-5  OAZ  0.020
 91K  plan-5  CAO  0.020
 91K  plan-6  OAW  0.020
 91K  plan-6  CAV  0.020
 91K  plan-6  OAX  0.020
 91K  plan-6  CAU  0.020
 91K  plan-6  H1   0.020

