# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 04:11:41 2021
#   Inital geometry file: a 156 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)C=C(C(=O)O[C@@H]2C[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc34)C(C)(C)N1O
#
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
 SL2  SL2  '3'-deoxy-2'-O-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)carbonyl]adenosine 5'-(trihydrogen diphosphate)'  ligand  66  38  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SL2
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
 SL2  PB    P  P     0   1.474   4.4882   8.2029  34.1628
 SL2  O1B   O  O     0  -0.700   4.4588   6.7947  34.6015
 SL2  O2B   O  OH1   0  -0.715   5.8764   8.8736  33.8124
 SL2  O3A   O  O2    0  -0.699   3.8976   9.1911  35.3125
 SL2  O3B   O  OH1   0  -0.715   3.6194   8.4555  32.8712
 SL2  PA    P  P     0   1.492   2.7931   8.7233  36.4178
 SL2  O1A   O  O     0  -0.668   1.4823   8.4078  35.8358
 SL2  O2A   O  OH1   0  -0.742   3.5186   7.5963  37.2700
 SL2  O5'   O  O2    0  -0.574   2.7596   9.9554  37.4016
 SL2  C5'   C  CH2   0  -0.207   3.9011  10.4982  38.0818
 SL2  C4'   C  CH1   0   0.003   3.5204  10.8374  39.5030
 SL2  O4'   O  O2    0  -0.493   2.5254  11.8662  39.4892
 SL2  C3'   C  CH2   0  -0.548   2.9388   9.6703  40.3158
 SL2  C2'   C  CH1   0  -0.022   1.4482   9.9611  40.2484
 SL2  C1'   C  CH1   0   0.198   1.4111  11.4935  40.2412
 SL2  N9    N  NR5   0  -0.537   0.2210  12.0229  39.6299
 SL2  C4    C  CR56  0   0.495  -0.8456  12.5538  40.2971
 SL2  N3    N  N     0  -0.455  -0.9797  12.7552  41.6052
 SL2  C2    C  CR16  0   0.044  -2.1531  13.2892  41.8968
 SL2  N1    N  N     0  -0.474  -3.1408  13.6177  41.0683
 SL2  C6    C  CR6   0   0.459  -2.9899  13.4068  39.7555
 SL2  C5    C  CR56  0  -0.006  -1.7790  12.8410  39.3147
 SL2  N7    N  N     0  -0.448  -1.3037  12.4965  38.0749
 SL2  C8    C  CR15  0   0.107  -0.1207  12.0092  38.3030
 SL2  N6    N  NH2   0  -0.816  -3.9814  13.7289  38.9246
 SL2  O3'   O  O2    0  -0.468   0.5792   9.3603  41.1921
 SL2  C1    C  C     0   0.564   0.6958   9.5382  42.5066
 SL2  OC    O  O     0  -0.440   1.5835  10.1655  43.0309
 SL2  CA    C  CR5   0  -0.034  -0.3819   8.8594  43.2449
 SL2  CB    C  CR15  0  -0.203  -0.2988   8.6574  44.5583
 SL2  CC    C  CR5   0   0.076  -1.4879   7.9226  45.0843
 SL2  CC1   C  CH3   0  -0.641  -2.0842   8.5973  46.3190
 SL2  CC2   C  CH3   0  -0.646  -1.1013   6.4777  45.4279
 SL2  ND    N  NR5   0  -0.229  -2.4005   8.0812  43.9462
 SL2  OR    O  OH1   0  -0.566  -3.3472   7.0659  43.8721
 SL2  CE    C  CR5   0   0.071  -1.6649   8.2815  42.6798
 SL2  CE1   C  CH3   0  -0.652  -1.4093   6.9967  41.8829
 SL2  CE2   C  CH3   0  -0.646  -2.4610   9.2686  41.8263
 SL2  H51'  H  HCH2  0   0.259   4.7354   9.7944  38.1006
 SL2  H52'  H  HCH2  0   0.277   4.2222  11.3924  37.5456
 SL2  H4'   H  HCH1  0   0.275   4.4241  11.2243  39.9823
 SL2  H3'   H  HCH2  0   0.281   3.1949   8.6971  39.8995
 SL2  H22'  H  HCH2  0   0.290   3.3125   9.7074  41.3358
 SL2  H21'  H  HCH1  0   0.291   1.0519   9.6037  39.2968
 SL2  H1'   H  HCH1  0   0.275   1.4493  11.9065  41.2533
 SL2  H2    H  HCR6  0   0.253  -2.3406  13.4868  42.9468
 SL2  H8    H  HCR5  0   0.295   0.5534  11.6360  37.5470
 SL2  H61   H  HNH2  0   0.404  -4.8136  14.1705  39.2756
 SL2  H62   H  HNH2  0   0.412  -3.8838  13.6191  37.9306
 SL2  HCB   H  HCR5  0   0.273   0.5287   8.9502  45.1918
 SL2  H1CC  H  HCH3  0   0.234  -2.9899   8.0753  46.6324
 SL2  H2CC  H  HCH3  0   0.233  -2.3417   9.6352  46.1082
 SL2  H3CC  H  HCH3  0   0.225  -1.3836   8.5788  47.1550
 SL2  H4CC  H  HCH3  0   0.233  -0.3486   6.4756  46.2170
 SL2  H5CC  H  HCH3  0   0.236  -0.6865   5.9448  44.5735
 SL2  H6CC  H  HCH3  0   0.237  -1.9643   5.9213  45.7930
 SL2  HOR   H  HOH1  0   0.464  -4.1903   7.5151  43.9876
 SL2  H1CE  H  HCH3  0   0.234  -2.3502   6.5399  41.5774
 SL2  H2CE  H  HCH3  0   0.231  -0.8398   6.2620  42.4508
 SL2  H3CE  H  HCH3  0   0.236  -0.8501   7.2228  40.9770
 SL2  H4CE  H  HCH3  0   0.231  -3.4419   8.8483  41.5965
 SL2  H5CE  H  HCH3  0   0.228  -1.9684   9.4843  40.8798
 SL2  H6CE  H  HCH3  0   0.229  -2.6084  10.2088  42.3574
 SL2  HO1   H  HOH1  0   0.500   3.8193   6.8313  36.7522
 SL2  HO2   H  HOH1  0   0.514   6.5890   8.7198  34.4492
 SL2  HO3   H  HOH1  0   0.511   3.5540   9.3650  32.5474

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
 SL2  PB   O1B   double    1.475  0.020  1.475
 SL2  PB   O2B   single    1.581  0.020  1.581
 SL2  PB   O3A   single    1.627  0.020  1.627
 SL2  PB   O3B   single    1.577  0.020  1.577
 SL2  O3A  PA    single    1.631  0.020  1.631
 SL2  PA   O1A   double    1.468  0.020  1.468
 SL2  PA   O2A   single    1.588  0.020  1.588
 SL2  PA   O5'   single    1.577  0.020  1.577
 SL2  O5'  C5'   single    1.435  0.020  1.435
 SL2  C5'  C4'   single    1.510  0.020  1.510
 SL2  C5'  H51'  single    0.970  0.020  1.090
 SL2  C5'  H52'  single    0.970  0.020  1.090
 SL2  C4'  O4'   single    1.431  0.020  1.431
 SL2  C4'  C3'   single    1.537  0.020  1.537
 SL2  C4'  H4'   single    0.970  0.020  1.090
 SL2  O4'  C1'   single    1.395  0.020  1.395
 SL2  C3'  C2'   single    1.520  0.020  1.520
 SL2  C3'  H3'   single    0.970  0.020  1.090
 SL2  C3'  H22'  single    0.970  0.020  1.090
 SL2  C2'  C1'   single    1.533  0.020  1.533
 SL2  C2'  O3'   single    1.417  0.020  1.417
 SL2  C2'  H21'  single    0.970  0.020  1.090
 SL2  C1'  N9    single    1.439  0.020  1.439
 SL2  C1'  H1'   single    0.970  0.020  1.090
 SL2  N9   C4    aromatic  1.365  0.020  1.365
 SL2  N9   C8    aromatic  1.370  0.020  1.370
 SL2  C4   N3    aromatic  1.330  0.020  1.330
 SL2  C4   C5    aromatic  1.385  0.020  1.385
 SL2  N3   C2    aromatic  1.322  0.020  1.322
 SL2  C2   N1    aromatic  1.330  0.020  1.330
 SL2  C2   H2    single    0.930  0.020  1.080
 SL2  N1   C6    aromatic  1.338  0.020  1.338
 SL2  C6   C5    aromatic  1.407  0.020  1.407
 SL2  C6   N6    single    1.333  0.020  1.333
 SL2  C5   N7    aromatic  1.372  0.020  1.372
 SL2  N7   C8    aromatic  1.300  0.020  1.300
 SL2  C8   H8    single    0.930  0.020  1.080
 SL2  N6   H61   single    0.860  0.020  1.020
 SL2  N6   H62   single    0.860  0.020  1.020
 SL2  O3'  C1    single    1.332  0.020  1.332
 SL2  C1   OC    double    1.207  0.020  1.207
 SL2  C1   CA    single    1.472  0.020  1.472
 SL2  CA   CB    double    1.331  0.020  1.331
 SL2  CA   CE    single    1.516  0.020  1.516
 SL2  CB   CC    single    1.493  0.020  1.493
 SL2  CB   HCB   single    0.930  0.020  1.080
 SL2  CC   CC1   single    1.528  0.020  1.528
 SL2  CC   CC2   single    1.535  0.020  1.535
 SL2  CC   ND    single    1.467  0.020  1.467
 SL2  CC1  H1CC  single    0.970  0.020  1.090
 SL2  CC1  H2CC  single    0.970  0.020  1.090
 SL2  CC1  H3CC  single    0.970  0.020  1.090
 SL2  CC2  H4CC  single    0.970  0.020  1.090
 SL2  CC2  H5CC  single    0.970  0.020  1.090
 SL2  CC2  H6CC  single    0.970  0.020  1.090
 SL2  ND   OR    single    1.390  0.020  1.390
 SL2  ND   CE    single    1.478  0.020  1.478
 SL2  OR   HOR   single    0.850  0.020  0.980
 SL2  CE   CE1   single    1.533  0.020  1.533
 SL2  CE   CE2   single    1.529  0.020  1.529
 SL2  CE1  H1CE  single    0.970  0.020  1.090
 SL2  CE1  H2CE  single    0.970  0.020  1.090
 SL2  CE1  H3CE  single    0.970  0.020  1.090
 SL2  CE2  H4CE  single    0.970  0.020  1.090
 SL2  CE2  H5CE  single    0.970  0.020  1.090
 SL2  CE2  H6CE  single    0.970  0.020  1.090
 SL2  HO1  O2A   single    0.850  0.020  0.980
 SL2  HO2  O2B   single    0.850  0.020  0.980
 SL2  HO3  O3B   single    0.850  0.020  0.980

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
 SL2  O3B   PB   O3A   106.35  3.000
 SL2  O3B   PB   O2B   103.55  3.000
 SL2  O3A   PB   O2B   102.57  3.000
 SL2  O3B   PB   O1B   112.67  3.000
 SL2  O3A   PB   O1B   111.25  3.000
 SL2  O2B   PB   O1B   119.23  3.000
 SL2  HO2   O2B  PB    115.67  3.000
 SL2  PA    O3A  PB    123.40  3.000
 SL2  HO3   O3B  PB    117.51  3.000
 SL2  O5'   PA   O2A   103.26  3.000
 SL2  O5'   PA   O1A   113.34  3.000
 SL2  O2A   PA   O1A   117.90  3.000
 SL2  O5'   PA   O3A   102.30  3.000
 SL2  O2A   PA   O3A   104.94  3.000
 SL2  O1A   PA   O3A   113.42  3.000
 SL2  HO1   O2A  PA    114.47  3.000
 SL2  C5'   O5'  PA    125.04  3.000
 SL2  H52'  C5'  H51'  108.17  3.000
 SL2  H52'  C5'  C4'   110.65  3.000
 SL2  H51'  C5'  C4'   108.74  3.000
 SL2  H52'  C5'  O5'   108.13  3.000
 SL2  H51'  C5'  O5'   111.85  3.000
 SL2  C4'   C5'  O5'   109.30  3.000
 SL2  H4'   C4'  C3'   110.47  3.000
 SL2  H4'   C4'  O4'   108.93  3.000
 SL2  C3'   C4'  O4'   106.74  3.000
 SL2  H4'   C4'  C5'   106.47  3.000
 SL2  C3'   C4'  C5'   115.01  3.000
 SL2  O4'   C4'  C5'   109.13  3.000
 SL2  C1'   O4'  C4'   110.98  3.000
 SL2  H22'  C3'  H3'   107.96  3.000
 SL2  H22'  C3'  C2'   111.85  3.000
 SL2  H3'   C3'  C2'   112.62  3.000
 SL2  H22'  C3'  C4'   109.89  3.000
 SL2  H3'   C3'  C4'   112.80  3.000
 SL2  C2'   C3'  C4'   101.67  3.000
 SL2  H21'  C2'  O3'   102.67  3.000
 SL2  H21'  C2'  C1'   108.34  3.000
 SL2  O3'   C2'  C1'   114.34  3.000
 SL2  H21'  C2'  C3'   109.40  3.000
 SL2  O3'   C2'  C3'   119.40  3.000
 SL2  C1'   C2'  C3'   102.43  3.000
 SL2  H1'   C1'  N9    106.45  3.000
 SL2  H1'   C1'  C2'   111.86  3.000
 SL2  N9    C1'  C2'   112.94  3.000
 SL2  H1'   C1'  O4'   111.72  3.000
 SL2  N9    C1'  O4'   109.47  3.000
 SL2  C2'   C1'  O4'   104.49  3.000
 SL2  C8    N9   C4    106.40  3.000
 SL2  C8    N9   C1'   127.88  3.000
 SL2  C4    N9   C1'   125.55  3.000
 SL2  C5    C4   N3    126.73  3.000
 SL2  C5    C4   N9    105.09  3.000
 SL2  N3    C4   N9    128.18  3.000
 SL2  C2    N3   C4    111.57  3.000
 SL2  H2    C2   N1    115.44  3.000
 SL2  H2    C2   N3    116.15  3.000
 SL2  N1    C2   N3    128.42  3.000
 SL2  C6    N1   C2    119.23  3.000
 SL2  N6    C6   C5    122.81  3.000
 SL2  N6    C6   N1    119.31  3.000
 SL2  C5    C6   N1    117.89  3.000
 SL2  N7    C5   C6    133.02  3.000
 SL2  N7    C5   C4    110.82  3.000
 SL2  C6    C5   C4    116.16  3.000
 SL2  C8    N7   C5    104.53  3.000
 SL2  H8    C8   N7    125.11  3.000
 SL2  H8    C8   N9    121.73  3.000
 SL2  N7    C8   N9    113.16  3.000
 SL2  H62   N6   H61   118.28  3.000
 SL2  H62   N6   C6    121.19  3.000
 SL2  H61   N6   C6    120.27  3.000
 SL2  C1    O3'  C2'   123.18  3.000
 SL2  CA    C1   OC    124.08  3.000
 SL2  CA    C1   O3'   111.68  3.000
 SL2  OC    C1   O3'   124.24  3.000
 SL2  CE    CA   CB    111.26  3.000
 SL2  CE    CA   C1    127.46  3.000
 SL2  CB    CA   C1    121.26  3.000
 SL2  HCB   CB   CC    122.38  3.000
 SL2  HCB   CB   CA    125.73  3.000
 SL2  CC    CB   CA    111.87  3.000
 SL2  ND    CC   CC2   115.59  3.000
 SL2  ND    CC   CC1   109.65  3.000
 SL2  CC2   CC   CC1   109.46  3.000
 SL2  ND    CC   CB     99.72  3.000
 SL2  CC2   CC   CB    109.97  3.000
 SL2  CC1   CC   CB    112.21  3.000
 SL2  H3CC  CC1  H2CC  108.42  3.000
 SL2  H3CC  CC1  H1CC  107.74  3.000
 SL2  H2CC  CC1  H1CC  108.35  3.000
 SL2  H3CC  CC1  CC    111.17  3.000
 SL2  H2CC  CC1  CC    110.88  3.000
 SL2  H1CC  CC1  CC    110.17  3.000
 SL2  H6CC  CC2  H5CC  108.34  3.000
 SL2  H6CC  CC2  H4CC  107.65  3.000
 SL2  H5CC  CC2  H4CC  107.69  3.000
 SL2  H6CC  CC2  CC    110.87  3.000
 SL2  H5CC  CC2  CC    112.40  3.000
 SL2  H4CC  CC2  CC    109.73  3.000
 SL2  CE    ND   OR    113.09  3.000
 SL2  CE    ND   CC    111.69  3.000
 SL2  OR    ND   CC    112.70  3.000
 SL2  HOR   OR   ND    104.43  3.000
 SL2  CE2   CE   CE1   109.74  3.000
 SL2  CE2   CE   ND    107.86  3.000
 SL2  CE1   CE   ND    114.50  3.000
 SL2  CE2   CE   CA    113.74  3.000
 SL2  CE1   CE   CA    111.84  3.000
 SL2  ND    CE   CA     98.83  3.000
 SL2  H3CE  CE1  H2CE  107.79  3.000
 SL2  H3CE  CE1  H1CE  107.30  3.000
 SL2  H2CE  CE1  H1CE  108.35  3.000
 SL2  H3CE  CE1  CE    110.13  3.000
 SL2  H2CE  CE1  CE    112.42  3.000
 SL2  H1CE  CE1  CE    110.67  3.000
 SL2  H6CE  CE2  H5CE  108.30  3.000
 SL2  H6CE  CE2  H4CE  108.25  3.000
 SL2  H5CE  CE2  H4CE  107.45  3.000
 SL2  H6CE  CE2  CE    110.82  3.000
 SL2  H5CE  CE2  CE    112.20  3.000
 SL2  H4CE  CE2  CE    109.69  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
 SL2  CONST_01  C2    N3   C4   N9    180.00   0.0  0
 SL2  CONST_02  C6    C5   C4   N9    180.00   0.0  0
 SL2  CONST_03  N7    C5   C4   N9      0.00   0.0  0
 SL2  CONST_04  C5    N7   C8   N9      0.00   0.0  0
 SL2  CONST_05  N7    C8   N9   C4      0.00   0.0  0
 SL2  CONST_06  N1    C2   N3   C4      0.00   0.0  0
 SL2  CONST_07  N1    C6   C5   C4      0.00   0.0  0
 SL2  CONST_08  C8    N7   C5   C4      0.00   0.0  0
 SL2  CONST_09  C8    N9   C4   N3    180.00   0.0  0
 SL2  CONST_10  C6    C5   C4   N3      0.00   0.0  0
 SL2  CONST_11  N7    C5   C4   N3    180.00   0.0  0
 SL2  CONST_12  C6    N1   C2   N3      0.00   0.0  0
 SL2  CONST_13  C5    C4   N3   C2      0.00   0.0  0
 SL2  CONST_14  C5    C6   N1   C2      0.00   0.0  0
 SL2  CONST_15  N7    C5   C6   N1    180.00   0.0  0
 SL2  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 SL2  CONST_17  C8    N9   C4   C5      0.00   0.0  0
 SL2  CONST_18  N3    C4   N9   C1'     0.00   0.0  0
 SL2  CONST_19  C5    C4   N9   C1'   180.00   0.0  0
 SL2  CONST_20  N7    C8   N9   C1'   180.00   0.0  0
 SL2  CONST_21  N6    C6   C5   C4    180.00   0.0  0
 SL2  CONST_22  N6    C6   N1   C2    180.00   0.0  0
 SL2  CONST_23  N6    C6   C5   N7      0.00   0.0  0
 SL2  CONST_24  H8    C8   N9   C1'     0.00   0.0  0
 SL2  CONST_25  H2    C2   N3   C4    180.00   0.0  0
 SL2  CONST_26  H61   N6   C6   N1      0.00   0.0  0
 SL2  CONST_27  H62   N6   C6   N1    180.00   0.0  0
 SL2  Var_01    ND    CC   CB   CA    -15.10  30.0  1
 SL2  Var_02    CC    ND   CE   CA    -25.21  30.0  1
 SL2  Var_03    ND    CE   CA   CB     14.82  30.0  1
 SL2  Var_04    CE    ND   CC   CB     25.44  30.0  1
 SL2  Var_05    CE    CA   CB   CC      0.08  30.0  1
 SL2  Var_06    CA    C1   O3'  C2'   176.83  30.0  3
 SL2  Var_07    CB    CA   C1   O3'   165.01  30.0  2
 SL2  Var_08    H1CE  CE1  CE   CA    173.89  30.0  3
 SL2  Var_09    H4CE  CE2  CE   CA   -170.42  30.0  3
 SL2  Var_10    H1CC  CC1  CC   CB    175.98  30.0  3
 SL2  Var_11    H4CC  CC2  CC   CB     62.46  30.0  3
 SL2  Var_12    C4'   C5'  O5'  PA   -138.45  30.0  3
 SL2  Var_13    O1A   PA   O3A  PB    -66.51  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
 SL2  chir_02  C4'  C5'  O4'  C3'  negativ
 SL2  chir_03  C2'  O3'  C1'  C3'  negativ
 SL2  chir_04  C1'  O4'  N9   C2'  negativ
 SL2  chir_05  PA   O1A  O2A  O5'  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
 SL2  plan-1  C6   0.020
 SL2  plan-1  N6   0.020
 SL2  plan-1  H61  0.020
 SL2  plan-1  H62  0.020
 SL2  plan-2  C1'  0.020
 SL2  plan-2  N9   0.020
 SL2  plan-2  C4   0.020
 SL2  plan-2  N3   0.020
 SL2  plan-2  C2   0.020
 SL2  plan-2  N1   0.020
 SL2  plan-2  C6   0.020
 SL2  plan-2  C5   0.020
 SL2  plan-2  N7   0.020
 SL2  plan-2  C8   0.020
 SL2  plan-2  N6   0.020
 SL2  plan-2  H2   0.020
 SL2  plan-2  H8   0.020
 SL2  plan-3  O3'  0.020
 SL2  plan-3  C1   0.020
 SL2  plan-3  OC   0.020
 SL2  plan-3  CA   0.020

