# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 02:44:12 2021
#   Inital geometry file: a 160 line input string
#   Ligand name: 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)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
 CTJ  CTJ  1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium  ligand  62  37  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CTJ
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
 CTJ  C     C  C1    0   0.195   6.6039   4.9755  -17.2101
 CTJ  O     O  O     0  -0.340   7.1147   5.5276  -16.2750
 CTJ  S1    S  S2    0   0.067   5.2980   1.2548  -18.2988
 CTJ  C2    C  CH2   0  -0.621   3.5377   1.0565  -18.6360
 CTJ  C3    C  C     0  -0.067   2.6791   1.4869  -17.4803
 CTJ  C4    C  C     0   0.283   3.0925   2.4184  -16.5944
 CTJ  N5    N  NH1   0  -0.682   4.2946   3.0763  -16.6365
 CTJ  C6    C  CH1   0  -0.220   5.1774   2.9837  -17.7659
 CTJ  CA    C  CH1   0  -0.254   6.5784   3.4666  -17.3864
 CTJ  N10   N  NH1   0  -0.593   7.0780   2.7767  -16.2361
 CTJ  C11   C  C     0   0.482   8.3311   2.3127  -16.1306
 CTJ  O12   O  O     0  -0.444   9.1803   2.3829  -16.9971
 CTJ  C13   C  C     0   0.068   8.6390   1.6996  -14.7835
 CTJ  C14   C  CR5   0   0.336   9.3608   2.5182  -13.8189
 CTJ  C15   C  CR15  0  -0.575   9.5023   3.8642  -13.9418
 CTJ  N16   N  N     0  -0.102   8.3167   0.5077  -14.4800
 CTJ  S16   S  S2    0   0.198  10.3707   4.4778  -12.5890
 CTJ  C17   C  CR5   0   0.275  10.4715   2.8482  -11.9575
 CTJ  O17   O  O2    0  -0.397   7.7012  -0.1327  -15.5227
 CTJ  C18   C  CT    0   0.121   6.7963  -1.1120  -15.0280
 CTJ  N18   N  NH2   0  -0.819  11.1500   2.5917  -10.8232
 CTJ  C19   C  CH3   0  -0.690   6.3138  -1.8871  -16.2495
 CTJ  N19   N  N     0  -0.444   9.9044   1.9489  -12.6990
 CTJ  C20   C  CH3   0  -0.684   5.6324  -0.4408  -14.3131
 CTJ  C21   C  C     0   0.546   7.5309  -2.0776  -14.0953
 CTJ  O2A   O  OH1   0  -0.585   8.7258  -2.4057  -14.5538
 CTJ  O2B   O  O     0  -0.426   7.0431  -2.5345  -13.0939
 CTJ  C3'   C  CH2   0  -0.359   1.3230   0.8668  -17.4736
 CTJ  C4'   C  C     0   0.499   2.2950   2.8519  -15.3971
 CTJ  O4A   O  OH1   0  -0.579   1.5876   1.8762  -14.8670
 CTJ  O4B   O  O     0  -0.418   2.3592   3.9714  -14.9594
 CTJ  H     H  H     0   0.225   6.1363   5.5360  -18.0371
 CTJ  H2    H  HCH2  0   0.314   3.2627   1.5840  -19.5532
 CTJ  H2A   H  HCH2  0   0.307   3.3941  -0.0078  -18.8399
 CTJ  HN5   H  HNH1  0   0.411   4.3016   3.9511  -16.1269
 CTJ  H6    H  HCH1  0   0.317   4.8190   3.5728  -18.6182
 CTJ  HA    H  HCH1  0   0.341   7.2312   3.2714  -18.2456
 CTJ  HN10  H  HNH1  0   0.420   6.4528   2.6775  -15.4494
 CTJ  H15   H  HCR5  0   0.304   9.1276   4.5224  -14.7103
 CTJ  HN18  H  HNH2  0   0.410  11.3179   3.3334  -10.1647
 CTJ  HN1A  H  HNH2  0   0.407  11.0205   1.6796  -10.4156
 CTJ  H19   H  HCH3  0   0.248   5.6626  -2.7051  -15.9426
 CTJ  H19A  H  HCH3  0   0.256   5.7459  -1.2257  -16.9040
 CTJ  H19B  H  HCH3  0   0.264   7.1412  -2.3084  -16.8190
 CTJ  H20   H  HCH3  0   0.243   4.8623  -1.1637  -14.0459
 CTJ  H20A  H  HCH3  0   0.265   5.9421   0.0635  -13.3983
 CTJ  H20B  H  HCH3  0   0.234   5.1916   0.3050  -14.9782
 CTJ  HO2A  H  HOH1  0   0.485   9.1423  -3.0524  -13.9641
 CTJ  H3'   H  HCH2  0   0.323   0.5644   1.4598  -16.9725
 CTJ  H3'A  H  HCH2  0   0.325   0.9939   0.7306  -18.5044
 CTJ  HO4A  H  HOH1  0   0.502   1.0786   2.1945  -14.1039
 CTJ  N6    N  NR6   1  -0.421   1.2749  -0.4973  -16.8603
 CTJ  C26   C  CR16  0   0.096   0.1580  -1.2148  -17.0480
 CTJ  C25   C  CR16  0  -0.347   0.0232  -2.4651  -16.4944
 CTJ  C24   C  CR16  0  -0.080   1.0637  -2.9847  -15.7376
 CTJ  C23   C  CR16  0  -0.352   2.2099  -2.2273  -15.5601
 CTJ  C22   C  CR16  0   0.120   2.2868  -0.9785  -16.1332
 CTJ  H26   H  HCR6  0   0.350  -0.6149  -0.7583  -17.6487
 CTJ  H25   H  HCR6  0   0.319  -0.8880  -3.0192  -16.6617
 CTJ  H24   H  HCR6  0   0.318   0.9816  -3.9668  -15.2939
 CTJ  H23   H  HCR6  0   0.306   3.0414  -2.5959  -14.9788
 CTJ  H22   H  HCR6  0   0.317   3.1540  -0.3440  -16.0304

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
 CTJ  C    O     double    1.200  0.020  1.200
 CTJ  C    CA    single    1.519  0.020  1.519
 CTJ  C    H     single    0.930  0.020  1.080
 CTJ  S1   C2    single    1.803  0.020  1.803
 CTJ  S1   C6    single    1.813  0.020  1.813
 CTJ  C2   C3    single    1.503  0.020  1.503
 CTJ  C2   H2    single    0.970  0.020  1.090
 CTJ  C2   H2A   single    0.970  0.020  1.090
 CTJ  C3   C4    double    1.350  0.020  1.350
 CTJ  C3   C3'   single    1.491  0.020  1.491
 CTJ  C4   N5    single    1.371  0.020  1.371
 CTJ  C4   C4'   single    1.503  0.020  1.503
 CTJ  N5   C6    single    1.436  0.020  1.436
 CTJ  N5   HN5   single    0.890  0.020  1.040
 CTJ  C6   CA    single    1.530  0.020  1.530
 CTJ  C6   H6    single    0.970  0.020  1.090
 CTJ  CA   N10   single    1.431  0.020  1.431
 CTJ  CA   HA    single    0.970  0.020  1.090
 CTJ  N10  C11   single    1.340  0.020  1.340
 CTJ  N10  HN10  single    0.860  0.020  1.020
 CTJ  C11  O12   double    1.215  0.020  1.215
 CTJ  C11  C13   single    1.512  0.020  1.512
 CTJ  C13  C14   single    1.456  0.020  1.456
 CTJ  C13  N16   double    1.271  0.020  1.271
 CTJ  C14  C15   aromatic  1.359  0.020  1.359
 CTJ  C14  N19   aromatic  1.369  0.020  1.369
 CTJ  C15  S16   aromatic  1.721  0.020  1.721
 CTJ  C15  H15   single    0.930  0.020  1.080
 CTJ  N16  O17   single    1.370  0.020  1.370
 CTJ  S16  C17   aromatic  1.751  0.020  1.751
 CTJ  C17  N18   single    1.346  0.020  1.346
 CTJ  C17  N19   aromatic  1.296  0.020  1.296
 CTJ  O17  C18   single    1.422  0.020  1.422
 CTJ  C18  C19   single    1.525  0.020  1.525
 CTJ  C18  C20   single    1.522  0.020  1.522
 CTJ  C18  C21   single    1.530  0.020  1.530
 CTJ  N18  HN18  single    0.890  0.020  1.040
 CTJ  N18  HN1A  single    0.890  0.020  1.040
 CTJ  C19  H19   single    0.970  0.020  1.090
 CTJ  C19  H19A  single    0.970  0.020  1.090
 CTJ  C19  H19B  single    0.970  0.020  1.090
 CTJ  C20  H20   single    0.970  0.020  1.090
 CTJ  C20  H20A  single    0.970  0.020  1.090
 CTJ  C20  H20B  single    0.970  0.020  1.090
 CTJ  C21  O2A   single    1.321  0.020  1.321
 CTJ  C21  O2B   double    1.204  0.020  1.204
 CTJ  O2A  HO2A  single    0.850  0.020  0.980
 CTJ  C3'  H3'   single    0.970  0.020  1.090
 CTJ  C3'  H3'A  single    0.970  0.020  1.090
 CTJ  C4'  O4A   single    1.317  0.020  1.317
 CTJ  C4'  O4B   double    1.204  0.020  1.204
 CTJ  O4A  HO4A  single    0.850  0.020  0.980
 CTJ  C3'  N6    single    1.496  0.020  1.496
 CTJ  N6   C26   aromatic  1.341  0.020  1.341
 CTJ  N6   C22   aromatic  1.336  0.020  1.336
 CTJ  C26  C25   aromatic  1.374  0.020  1.374
 CTJ  C25  C24   aromatic  1.388  0.020  1.388
 CTJ  C24  C23   aromatic  1.385  0.020  1.385
 CTJ  C23  C22   aromatic  1.376  0.020  1.376
 CTJ  C26  H26   single    0.930  0.020  1.080
 CTJ  C25  H25   single    0.930  0.020  1.080
 CTJ  C24  H24   single    0.930  0.020  1.080
 CTJ  C23  H23   single    0.930  0.020  1.080
 CTJ  C22  H22   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
 CTJ  H     C    CA    114.23  3.000
 CTJ  H     C    O     122.07  3.000
 CTJ  CA    C    O     123.67  3.000
 CTJ  C6    S1   C2     95.44  3.000
 CTJ  H2A   C2   H2    106.28  3.000
 CTJ  H2A   C2   C3    110.32  3.000
 CTJ  H2    C2   C3    111.30  3.000
 CTJ  H2A   C2   S1    105.67  3.000
 CTJ  H2    C2   S1    110.45  3.000
 CTJ  C3    C2   S1    112.49  3.000
 CTJ  C3'   C3   C4    124.21  3.000
 CTJ  C3'   C3   C2    113.83  3.000
 CTJ  C4    C3   C2    121.82  3.000
 CTJ  C4'   C4   N5    110.57  3.000
 CTJ  C4'   C4   C3    124.01  3.000
 CTJ  N5    C4   C3    125.40  3.000
 CTJ  HN5   N5   C6    116.57  3.000
 CTJ  HN5   N5   C4    113.91  3.000
 CTJ  C6    N5   C4    122.14  3.000
 CTJ  H6    C6   CA    108.82  3.000
 CTJ  H6    C6   N5    112.07  3.000
 CTJ  CA    C6   N5    110.33  3.000
 CTJ  H6    C6   S1    107.80  3.000
 CTJ  CA    C6   S1    108.24  3.000
 CTJ  N5    C6   S1    109.48  3.000
 CTJ  HA    CA   N10   109.64  3.000
 CTJ  HA    CA   C6    107.14  3.000
 CTJ  N10   CA   C6    111.52  3.000
 CTJ  HA    CA   C     104.94  3.000
 CTJ  N10   CA   C     112.31  3.000
 CTJ  C6    CA   C     110.96  3.000
 CTJ  HN10  N10  C11   118.91  3.000
 CTJ  HN10  N10  CA    117.22  3.000
 CTJ  C11   N10  CA    123.81  3.000
 CTJ  C13   C11  O12   121.10  3.000
 CTJ  C13   C11  N10   113.64  3.000
 CTJ  O12   C11  N10   125.25  3.000
 CTJ  N16   C13  C14   119.63  3.000
 CTJ  N16   C13  C11   122.76  3.000
 CTJ  C14   C13  C11   117.59  3.000
 CTJ  N19   C14  C15   116.39  3.000
 CTJ  N19   C14  C13   120.32  3.000
 CTJ  C15   C14  C13   123.25  3.000
 CTJ  H15   C15  S16   121.18  3.000
 CTJ  H15   C15  C14   129.23  3.000
 CTJ  S16   C15  C14   109.55  3.000
 CTJ  O17   N16  C13   111.75  3.000
 CTJ  C17   S16  C15    88.90  3.000
 CTJ  N19   C17  N18   124.77  3.000
 CTJ  N19   C17  S16   114.47  3.000
 CTJ  N18   C17  S16   120.68  3.000
 CTJ  C18   O17  N16   110.06  3.000
 CTJ  C21   C18  C20   111.05  3.000
 CTJ  C21   C18  C19   108.62  3.000
 CTJ  C20   C18  C19   111.01  3.000
 CTJ  C21   C18  O17   109.94  3.000
 CTJ  C20   C18  O17   110.26  3.000
 CTJ  C19   C18  O17   105.82  3.000
 CTJ  HN1A  N18  HN18  115.10  3.000
 CTJ  HN1A  N18  C17   116.65  3.000
 CTJ  HN18  N18  C17   119.68  3.000
 CTJ  H19B  C19  H19A  108.45  3.000
 CTJ  H19B  C19  H19   108.11  3.000
 CTJ  H19A  C19  H19   108.26  3.000
 CTJ  H19B  C19  C18   112.03  3.000
 CTJ  H19A  C19  C18   109.72  3.000
 CTJ  H19   C19  C18   110.18  3.000
 CTJ  C17   N19  C14   110.68  3.000
 CTJ  H20B  C20  H20A  108.06  3.000
 CTJ  H20B  C20  H20   108.48  3.000
 CTJ  H20A  C20  H20   107.59  3.000
 CTJ  H20B  C20  C18   108.89  3.000
 CTJ  H20A  C20  C18   112.41  3.000
 CTJ  H20   C20  C18   111.29  3.000
 CTJ  O2B   C21  O2A   124.12  3.000
 CTJ  O2B   C21  C18   123.49  3.000
 CTJ  O2A   C21  C18   112.29  3.000
 CTJ  HO2A  O2A  C21   110.07  3.000
 CTJ  N6    C3'  H3'A  105.30  3.000
 CTJ  N6    C3'  H3'   106.64  3.000
 CTJ  H3'A  C3'  H3'   107.07  3.000
 CTJ  N6    C3'  C3    114.22  3.000
 CTJ  H3'A  C3'  C3    108.78  3.000
 CTJ  H3'   C3'  C3    114.24  3.000
 CTJ  O4B   C4'  O4A   124.85  3.000
 CTJ  O4B   C4'  C4    121.99  3.000
 CTJ  O4A   C4'  C4    113.09  3.000
 CTJ  HO4A  O4A  C4'   110.80  3.000
 CTJ  C22   N6   C26   120.96  3.000
 CTJ  C22   N6   C3'   121.81  3.000
 CTJ  C26   N6   C3'   117.21  3.000
 CTJ  H26   C26  C25   122.58  3.000
 CTJ  H26   C26  N6    116.60  3.000
 CTJ  C25   C26  N6    120.82  3.000
 CTJ  H25   C25  C24   121.68  3.000
 CTJ  H25   C25  C26   119.18  3.000
 CTJ  C24   C25  C26   119.14  3.000
 CTJ  H24   C24  C23   120.48  3.000
 CTJ  H24   C24  C25   120.47  3.000
 CTJ  C23   C24  C25   119.05  3.000
 CTJ  H23   C23  C22   119.41  3.000
 CTJ  H23   C23  C24   121.31  3.000
 CTJ  C22   C23  C24   119.28  3.000
 CTJ  H22   C22  C23   122.59  3.000
 CTJ  H22   C22  N6    116.66  3.000
 CTJ  C23   C22  N6    120.75  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
 CTJ  CONST_01  C17   S16  C15  C14     0.00   0.0  0
 CTJ  CONST_02  S16   C17  N19  C14     0.00   0.0  0
 CTJ  CONST_03  C17   N19  C14  C15     0.00   0.0  0
 CTJ  CONST_04  N19   C17  S16  C15     0.00   0.0  0
 CTJ  CONST_05  N19   C14  C15  S16     0.00   0.0  0
 CTJ  CONST_06  C24   C25  C26  N6      0.00   0.0  0
 CTJ  CONST_07  C24   C23  C22  N6      0.00   0.0  0
 CTJ  CONST_08  C23   C22  N6   C26     0.00   0.0  0
 CTJ  CONST_09  C23   C24  C25  C26     0.00   0.0  0
 CTJ  CONST_10  C22   N6   C26  C25     0.00   0.0  0
 CTJ  CONST_11  C22   C23  C24  C25     0.00   0.0  0
 CTJ  CONST_12  S16   C15  C14  C13   180.00   0.0  0
 CTJ  CONST_13  C17   N19  C14  C13   180.00   0.0  0
 CTJ  CONST_14  N18   C17  N19  C14   180.00   0.0  0
 CTJ  CONST_15  N18   C17  S16  C15   180.00   0.0  0
 CTJ  CONST_16  C25   C26  N6   C3'   180.00   0.0  0
 CTJ  CONST_17  C23   C22  N6   C3'   180.00   0.0  0
 CTJ  CONST_18  H15   C15  S16  C17   180.00   0.0  0
 CTJ  CONST_19  H25   C25  C26  N6    180.00   0.0  0
 CTJ  CONST_20  H23   C23  C22  N6    180.00   0.0  0
 CTJ  CONST_21  H22   C22  N6   C26   180.00   0.0  0
 CTJ  CONST_22  H24   C24  C25  C26   180.00   0.0  0
 CTJ  CONST_23  H26   C26  C25  C24   180.00   0.0  0
 CTJ  CONST_25  HN1A  N18  C17  S16   180.00   0.0  0
 CTJ  CONST_26  HO4A  O4A  C4'  C4    180.00   0.0  0
 CTJ  CONST_27  O12   C11  N10  CA      0.00   0.0  0
 CTJ  CONST_28  C13   C11  N10  CA    180.00   0.0  0
 CTJ  CONST_29  HN10  N10  C11  O12   180.00   0.0  0
 CTJ  CONST_30  HO2A  O2A  C21  C18   180.00   0.0  0
 CTJ  Var_01    C4    C3   C2   S1     27.08  30.0  1
 CTJ  Var_02    N5    C4   C3   C2      0.60  30.0  1
 CTJ  Var_03    C6    N5   C4   C3      9.66  30.0  1
 CTJ  Var_04    N6    C3'  C3   C2     83.58  30.0  3
 CTJ  Var_05    C26   N6   C3'  C3   -167.54  30.0  2
 CTJ  Var_06    O4A   C4'  C4   C3     34.16  30.0  2
 CTJ  Var_07    C15   C14  C13  C11    15.27  30.0  2
 CTJ  Var_08    C14   C13  C11  N10   -99.58  30.0  2
 CTJ  Var_09    C19   C18  O17  N16  -172.51  30.0  3
 CTJ  Var_10    O2A   C21  C18  O17   -41.19  30.0  3
 CTJ  Var_11    H19   C19  C18  O17   176.21  30.0  3
 CTJ  Var_12    H20   C20  C18  O17   172.28  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
 CTJ  chir_01  C6  S1   N5  CA  negativ
 CTJ  chir_02  CA  N10  C6  C   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
 CTJ  plan-1  C13   0.020
 CTJ  plan-1  C14   0.020
 CTJ  plan-1  C15   0.020
 CTJ  plan-1  S16   0.020
 CTJ  plan-1  C17   0.020
 CTJ  plan-1  N18   0.020
 CTJ  plan-1  N19   0.020
 CTJ  plan-1  H15   0.020
 CTJ  plan-2  C     0.020
 CTJ  plan-2  O     0.020
 CTJ  plan-2  CA    0.020
 CTJ  plan-2  H     0.020
 CTJ  plan-3  C11   0.020
 CTJ  plan-3  C13   0.020
 CTJ  plan-3  C14   0.020
 CTJ  plan-3  N16   0.020
 CTJ  plan-3  O17   0.020
 CTJ  plan-4  C3'   0.020
 CTJ  plan-4  N6    0.020
 CTJ  plan-4  C26   0.020
 CTJ  plan-4  C25   0.020
 CTJ  plan-4  C24   0.020
 CTJ  plan-4  C23   0.020
 CTJ  plan-4  C22   0.020
 CTJ  plan-4  H26   0.020
 CTJ  plan-4  H25   0.020
 CTJ  plan-4  H24   0.020
 CTJ  plan-4  H23   0.020
 CTJ  plan-4  H22   0.020
 CTJ  plan-5  C17   0.020
 CTJ  plan-5  N18   0.020
 CTJ  plan-5  HN18  0.020
 CTJ  plan-5  HN1A  0.020
 CTJ  plan-6  CA    0.020
 CTJ  plan-6  N10   0.020
 CTJ  plan-6  C11   0.020
 CTJ  plan-6  O12   0.020
 CTJ  plan-6  C13   0.020
 CTJ  plan-6  HN10  0.020
 CTJ  plan-7  C4    0.020
 CTJ  plan-7  N5    0.020
 CTJ  plan-7  C6    0.020
 CTJ  plan-7  HN5   0.020
 CTJ  plan-8  C18   0.020
 CTJ  plan-8  C21   0.020
 CTJ  plan-8  O2A   0.020
 CTJ  plan-8  O2B   0.020
 CTJ  plan-8  HO2A  0.020
 CTJ  plan-9  C4    0.020
 CTJ  plan-9  C4'   0.020
 CTJ  plan-9  O4A   0.020
 CTJ  plan-9  O4B   0.020
 CTJ  plan-9  HO4A  0.020

