# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 15:37:31 2021
#   Inital geometry file: a 153 line input string
#   Ligand name: (4-carboxy-1,3-benzodioxol-5-yl)-N-{2-[(4-methoxybenzyl)carbamoyl]benzyl}-N-methylmethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNC(=O)c2ccccc2C[NH+](C)Cc3ccc4OCOc4c3C(O)=O)cc1
#
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
 ZT0  ZT0  (4-carboxy-1,3-benzodioxol-5-yl)-N-{2-[(4-methoxybenzyl)carbamoyl]benzyl}-N-methylmethanaminium  ligand  61  34  .  2021-08-25  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZT0
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
 ZT0  C1    C  CR16  0  -0.242  36.6747   -6.8445  18.2377
 ZT0  C2    C  CR16  0  -0.237  36.9869   -5.7262  17.4811
 ZT0  C3    C  CR16  0  -0.276  36.6401   -8.0926  17.6364
 ZT0  C4    C  CR16  0  -0.273  37.2759   -5.8716  16.1342
 ZT0  C5    C  CR16  0  -0.302  34.1188   -8.2290  11.1066
 ZT0  C6    C  CR16  0  -0.279  35.5073  -11.8171  13.0034
 ZT0  C7    C  CR16  0  -0.276  33.4726  -11.3481  14.1563
 ZT0  C8    C  CR16  0  -0.318  33.0663   -8.0431  10.2031
 ZT0  C9    C  CR16  0  -0.334  34.8429  -11.7419  11.7917
 ZT0  C10   C  CR16  0  -0.362  32.7894  -11.2639  12.9507
 ZT0  C11   C  CR6   0  -0.061  36.9233   -8.2455  16.2803
 ZT0  C12   C  CR6   0  -0.197  33.1871   -6.6202  12.6669
 ZT0  C13   C  CR6   0   0.098  34.8326  -11.6260  14.2073
 ZT0  C14   C  CR6   0   0.091  37.2565   -7.1192  15.5167
 ZT0  C15   C  CR6   0   0.095  34.2038   -7.5452  12.3041
 ZT0  C16   C  CR56  0   0.316  32.0924   -7.1584  10.5703
 ZT0  C17   C  CR56  0   0.344  32.1393   -6.4706  11.7798
 ZT0  C18   C  CR6   0   0.383  33.4756  -11.4633  11.7557
 ZT0  C19   C  C     0   0.496  36.8818   -9.6232  15.6877
 ZT0  C21   C  CH2   0   0.070  30.2772   -5.8785  10.7052
 ZT0  C22   C  CH3   0  -0.545  36.9068   -6.5020  11.8019
 ZT0  C25   C  CH2   0  -0.428  37.5980   -7.1617  14.0525
 ZT0  C26   C  CH2   0  -0.429  35.3681   -7.8636  13.1982
 ZT0  N27   N  NH1   0  -0.609  35.8206  -10.3537  16.0604
 ZT0  N28   N  NT1   1  -0.527  36.4343   -6.8083  13.1731
 ZT0  O29   O  OH1   0  -0.570  32.0965   -5.4306  14.3565
 ZT0  O30   O  O     0  -0.475  37.7503  -10.0398  14.9329
 ZT0  O31   O  O     0  -0.450  34.3160   -5.5195  14.4437
 ZT0  O32   O  O     0  -0.474  30.9922   -6.7925   9.8863
 ZT0  O33   O  O     0  -0.461  31.0734   -5.6608  11.8670
 ZT0  O34   O  O2    0  -0.473  32.9076  -11.4014  10.5358
 ZT0  H1    H  HCR6  0   0.272  36.4667   -6.7500  19.2950
 ZT0  H2    H  HCR6  0   0.271  37.0179   -4.7460  17.9374
 ZT0  H3    H  HCR6  0   0.275  36.4131   -8.9618  18.2404
 ZT0  H4    H  HCR6  0   0.269  37.5340   -4.9963  15.5498
 ZT0  H5    H  HCR6  0   0.280  34.8942   -8.9388  10.8531
 ZT0  H8    H  HCR6  0   0.291  33.0319   -8.5782   9.2647
 ZT0  H9    H  HCR6  0   0.261  35.3793  -11.8966  10.8635
 ZT0  H7    H  HCR6  0   0.255  32.9190  -11.1961  15.0760
 ZT0  H10   H  HCR6  0   0.276  31.7303  -11.0460  12.9642
 ZT0  H251  H  HCH2  0   0.321  38.3654   -6.4180  13.8454
 ZT0  H252  H  HCH2  0   0.326  37.9701   -8.1274  13.7234
 ZT0  H261  H  HCH2  0   0.308  35.0641   -7.9831  14.2366
 ZT0  H262  H  HCH2  0   0.319  35.8331   -8.7956  12.8789
 ZT0  H27   H  HNH1  0   0.413  35.0900   -9.9110  16.5944
 ZT0  H29   H  HOH1  0   0.496  32.2054   -4.8751  15.1444
 ZT0  H211  H  HCH2  0   0.254  30.1351   -4.9352  10.1762
 ZT0  H212  H  HCH2  0   0.251  29.3163   -6.3087  10.9954
 ZT0  H221  H  HCH3  0   0.297  36.0788   -6.1424  11.2012
 ZT0  H222  H  HCH3  0   0.298  37.6674   -5.7302  11.8634
 ZT0  H223  H  HCH3  0   0.288  37.3255   -7.4011  11.3576
 ZT0  H231  H  HCH3  0   0.260  31.2726  -11.1248   9.3940
 ZT0  H232  H  HCH3  0   0.234  30.9322  -11.9379  10.9327
 ZT0  H233  H  HCH3  0   0.225  31.2503  -10.1889  10.8980
 ZT0  H28   H  HNT1  0   0.474  35.9829   -5.9688  13.5593
 ZT0  C20   C  C     0   0.545  33.2703   -5.8120  13.9017
 ZT0  C24   C  CH2   0  -0.406  35.5491  -11.6774  15.5313
 ZT0  H6    H  HCR6  0   0.252  36.5691  -12.0300  13.0102
 ZT0  C23   C  CH3   0  -0.443  31.5196  -11.1502  10.4525
 ZT0  H241  H  HCH2  0   0.277  34.9435  -12.1987  16.2726
 ZT0  H242  H  HCH2  0   0.270  36.4873  -12.2239  15.4444

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
 ZT0  C1   C2    aromatic  1.386  0.020  1.386
 ZT0  C1   C3    aromatic  1.386  0.020  1.386
 ZT0  C2   C4    aromatic  1.385  0.020  1.385
 ZT0  C3   C11   aromatic  1.394  0.020  1.394
 ZT0  C4   C14   aromatic  1.392  0.020  1.392
 ZT0  C5   C8    aromatic  1.400  0.020  1.400
 ZT0  C5   C15   aromatic  1.382  0.020  1.382
 ZT0  C6   C9    aromatic  1.384  0.020  1.384
 ZT0  C6   C13   aromatic  1.393  0.020  1.393
 ZT0  C7   C10   aromatic  1.388  0.020  1.388
 ZT0  C7   C13   aromatic  1.389  0.020  1.389
 ZT0  C8   C16   aromatic  1.366  0.020  1.366
 ZT0  C9   C18   aromatic  1.396  0.020  1.396
 ZT0  C10  C18   aromatic  1.392  0.020  1.392
 ZT0  C11  C14   aromatic  1.401  0.020  1.401
 ZT0  C11  C19   single    1.500  0.020  1.500
 ZT0  C12  C15   aromatic  1.422  0.020  1.422
 ZT0  C12  C17   aromatic  1.381  0.020  1.381
 ZT0  C12  C20   single    1.478  0.020  1.478
 ZT0  C13  C24   single    1.506  0.020  1.506
 ZT0  C14  C25   single    1.504  0.020  1.504
 ZT0  C15  C26   single    1.502  0.020  1.502
 ZT0  C16  C17   aromatic  1.392  0.020  1.392
 ZT0  C16  O32   single    1.346  0.020  1.346
 ZT0  C17  O33   single    1.341  0.020  1.341
 ZT0  C18  O34   single    1.347  0.020  1.347
 ZT0  C19  N27   single    1.341  0.020  1.341
 ZT0  C19  O30   double    1.224  0.020  1.224
 ZT0  C20  O29   single    1.315  0.020  1.315
 ZT0  C20  O31   double    1.214  0.020  1.214
 ZT0  C21  O32   single    1.420  0.020  1.420
 ZT0  C21  O33   single    1.425  0.020  1.425
 ZT0  C22  N28   single    1.482  0.020  1.482
 ZT0  C23  O34   single    1.413  0.020  1.413
 ZT0  C24  N27   single    1.451  0.020  1.451
 ZT0  C25  N28   single    1.501  0.020  1.501
 ZT0  C26  N28   single    1.500  0.020  1.500
 ZT0  C1   H1    single    0.930  0.020  1.080
 ZT0  C2   H2    single    0.930  0.020  1.080
 ZT0  C3   H3    single    0.930  0.020  1.080
 ZT0  C4   H4    single    0.930  0.020  1.080
 ZT0  C5   H5    single    0.930  0.020  1.080
 ZT0  C8   H8    single    0.930  0.020  1.080
 ZT0  C6   H6    single    0.930  0.020  1.080
 ZT0  C9   H9    single    0.930  0.020  1.080
 ZT0  C7   H7    single    0.930  0.020  1.080
 ZT0  C10  H10   single    0.930  0.020  1.080
 ZT0  C24  H241  single    0.970  0.020  1.090
 ZT0  C24  H242  single    0.970  0.020  1.090
 ZT0  C25  H251  single    0.970  0.020  1.090
 ZT0  C25  H252  single    0.970  0.020  1.090
 ZT0  C26  H261  single    0.970  0.020  1.090
 ZT0  C26  H262  single    0.970  0.020  1.090
 ZT0  N27  H27   single    0.860  0.020  1.020
 ZT0  O29  H29   single    0.850  0.020  0.980
 ZT0  C21  H211  single    0.970  0.020  1.090
 ZT0  C21  H212  single    0.970  0.020  1.090
 ZT0  C22  H221  single    0.970  0.020  1.090
 ZT0  C22  H222  single    0.970  0.020  1.090
 ZT0  C22  H223  single    0.970  0.020  1.090
 ZT0  C23  H231  single    0.970  0.020  1.090
 ZT0  C23  H232  single    0.970  0.020  1.090
 ZT0  C23  H233  single    0.970  0.020  1.090
 ZT0  N28  H28   single    0.890  0.020  1.040

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
 ZT0  H1    C1   C3    119.87  3.000
 ZT0  H1    C1   C2    120.43  3.000
 ZT0  C3    C1   C2    119.70  3.000
 ZT0  H2    C2   C4    119.96  3.000
 ZT0  H2    C2   C1    120.49  3.000
 ZT0  C4    C2   C1    119.55  3.000
 ZT0  H3    C3   C11   119.83  3.000
 ZT0  H3    C3   C1    119.10  3.000
 ZT0  C11   C3   C1    121.05  3.000
 ZT0  H4    C4   C14   119.21  3.000
 ZT0  H4    C4   C2    119.29  3.000
 ZT0  C14   C4   C2    121.50  3.000
 ZT0  H5    C5   C15   118.94  3.000
 ZT0  H5    C5   C8    118.37  3.000
 ZT0  C15   C5   C8    122.69  3.000
 ZT0  H6    C6   C13   119.76  3.000
 ZT0  H6    C6   C9    119.13  3.000
 ZT0  C13   C6   C9    121.11  3.000
 ZT0  H7    C7   C13   119.79  3.000
 ZT0  H7    C7   C10   118.48  3.000
 ZT0  C13   C7   C10   121.73  3.000
 ZT0  H8    C8   C16   122.10  3.000
 ZT0  H8    C8   C5    121.25  3.000
 ZT0  C16   C8   C5    116.65  3.000
 ZT0  H9    C9   C18   119.43  3.000
 ZT0  H9    C9   C6    120.32  3.000
 ZT0  C18   C9   C6    120.24  3.000
 ZT0  H10   C10  C18   121.49  3.000
 ZT0  H10   C10  C7    118.90  3.000
 ZT0  C18   C10  C7    119.61  3.000
 ZT0  C19   C11  C14   121.97  3.000
 ZT0  C19   C11  C3    118.65  3.000
 ZT0  C14   C11  C3    119.37  3.000
 ZT0  C20   C12  C17   121.34  3.000
 ZT0  C20   C12  C15   121.92  3.000
 ZT0  C17   C12  C15   116.69  3.000
 ZT0  C24   C13  C7    120.32  3.000
 ZT0  C24   C13  C6    121.63  3.000
 ZT0  C7    C13  C6    118.02  3.000
 ZT0  C25   C14  C11   124.19  3.000
 ZT0  C25   C14  C4    117.00  3.000
 ZT0  C11   C14  C4    118.82  3.000
 ZT0  C26   C15  C12   122.71  3.000
 ZT0  C26   C15  C5    117.30  3.000
 ZT0  C12   C15  C5    119.95  3.000
 ZT0  O32   C16  C17   109.56  3.000
 ZT0  O32   C16  C8    128.47  3.000
 ZT0  C17   C16  C8    121.97  3.000
 ZT0  O33   C17  C16   109.14  3.000
 ZT0  O33   C17  C12   128.79  3.000
 ZT0  C16   C17  C12   122.01  3.000
 ZT0  O34   C18  C10   124.25  3.000
 ZT0  O34   C18  C9    116.46  3.000
 ZT0  C10   C18  C9    119.29  3.000
 ZT0  O30   C19  N27   123.20  3.000
 ZT0  O30   C19  C11   122.45  3.000
 ZT0  N27   C19  C11   114.35  3.000
 ZT0  H212  C21  H211  110.79  3.000
 ZT0  H212  C21  O33   109.57  3.000
 ZT0  H211  C21  O33   109.63  3.000
 ZT0  H212  C21  O32   110.04  3.000
 ZT0  H211  C21  O32   110.03  3.000
 ZT0  O33   C21  O32   106.68  3.000
 ZT0  H223  C22  H222  109.97  3.000
 ZT0  H223  C22  H221  110.00  3.000
 ZT0  H222  C22  H221  109.31  3.000
 ZT0  H223  C22  N28   109.27  3.000
 ZT0  H222  C22  N28   108.53  3.000
 ZT0  H221  C22  N28   109.73  3.000
 ZT0  H252  C25  H251  107.96  3.000
 ZT0  H252  C25  N28   107.31  3.000
 ZT0  H251  C25  N28   105.92  3.000
 ZT0  H252  C25  C14   113.45  3.000
 ZT0  H251  C25  C14   109.03  3.000
 ZT0  N28   C25  C14   112.81  3.000
 ZT0  H262  C26  H261  107.74  3.000
 ZT0  H262  C26  N28   107.07  3.000
 ZT0  H261  C26  N28   106.96  3.000
 ZT0  H262  C26  C15   109.74  3.000
 ZT0  H261  C26  C15   112.00  3.000
 ZT0  N28   C26  C15   113.06  3.000
 ZT0  H27   N27  C24   117.29  3.000
 ZT0  H27   N27  C19   118.80  3.000
 ZT0  C24   N27  C19   122.93  3.000
 ZT0  H28   N28  C26   104.83  3.000
 ZT0  H28   N28  C25   108.21  3.000
 ZT0  C26   N28  C25   112.06  3.000
 ZT0  H28   N28  C22   108.58  3.000
 ZT0  C26   N28  C22   112.79  3.000
 ZT0  C25   N28  C22   110.09  3.000
 ZT0  H29   O29  C20   110.28  3.000
 ZT0  C21   O32  C16   107.06  3.000
 ZT0  C21   O33  C17   107.38  3.000
 ZT0  C23   O34  C18   118.40  3.000
 ZT0  O31   C20  O29   123.00  3.000
 ZT0  O31   C20  C12   123.60  3.000
 ZT0  O29   C20  C12   113.40  3.000
 ZT0  H242  C24  H241  107.03  3.000
 ZT0  H242  C24  N27   109.01  3.000
 ZT0  H241  C24  N27   107.00  3.000
 ZT0  H242  C24  C13   110.89  3.000
 ZT0  H241  C24  C13   110.47  3.000
 ZT0  N27   C24  C13   112.23  3.000
 ZT0  H233  C23  H232  108.79  3.000
 ZT0  H233  C23  H231  108.68  3.000
 ZT0  H232  C23  H231  108.80  3.000
 ZT0  H233  C23  O34   111.98  3.000
 ZT0  H232  C23  O34   111.94  3.000
 ZT0  H231  C23  O34   106.54  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
 ZT0  CONST_01  C14   C4   C2   C1      0.00   0.0  0
 ZT0  CONST_02  C14   C11  C3   C1      0.00   0.0  0
 ZT0  CONST_03  C11   C3   C1   C2      0.00   0.0  0
 ZT0  CONST_04  C11   C14  C4   C2      0.00   0.0  0
 ZT0  CONST_05  C4    C2   C1   C3      0.00   0.0  0
 ZT0  CONST_06  C4    C14  C11  C3      0.00   0.0  0
 ZT0  CONST_07  C17   C16  C8   C5      0.00   0.0  0
 ZT0  CONST_08  C17   C12  C15  C5      0.00   0.0  0
 ZT0  CONST_09  C10   C18  C9   C6      0.00   0.0  0
 ZT0  CONST_10  C10   C7   C13  C6      0.00   0.0  0
 ZT0  CONST_11  C9    C18  C10  C7      0.00   0.0  0
 ZT0  CONST_12  C9    C6   C13  C7      0.00   0.0  0
 ZT0  CONST_13  C12   C15  C5   C8      0.00   0.0  0
 ZT0  CONST_14  C12   C17  C16  C8      0.00   0.0  0
 ZT0  CONST_15  C18   C9   C6   C13     0.00   0.0  0
 ZT0  CONST_16  C18   C10  C7   C13     0.00   0.0  0
 ZT0  CONST_17  C16   C8   C5   C15     0.00   0.0  0
 ZT0  CONST_18  C16   C17  C12  C15     0.00   0.0  0
 ZT0  CONST_19  C19   C11  C3   C1    180.00   0.0  0
 ZT0  CONST_20  C25   C14  C4   C2    180.00   0.0  0
 ZT0  CONST_21  C25   C14  C11  C3    180.00   0.0  0
 ZT0  CONST_22  C19   C11  C14  C4    180.00   0.0  0
 ZT0  CONST_23  C20   C12  C15  C5    180.00   0.0  0
 ZT0  CONST_24  O34   C18  C9   C6    180.00   0.0  0
 ZT0  CONST_25  O34   C18  C10  C7    180.00   0.0  0
 ZT0  CONST_26  C26   C15  C5   C8    180.00   0.0  0
 ZT0  CONST_27  C24   C13  C6   C9    180.00   0.0  0
 ZT0  CONST_28  C24   C13  C7   C10   180.00   0.0  0
 ZT0  CONST_29  C20   C12  C17  C16   180.00   0.0  0
 ZT0  CONST_30  C26   C15  C12  C17   180.00   0.0  0
 ZT0  CONST_31  O33   C17  C12  C20     0.00   0.0  0
 ZT0  CONST_32  H4    C4   C2   C1    180.00   0.0  0
 ZT0  CONST_33  H3    C3   C1   C2    180.00   0.0  0
 ZT0  CONST_34  H2    C2   C1   C3    180.00   0.0  0
 ZT0  CONST_35  H1    C1   C2   C4    180.00   0.0  0
 ZT0  CONST_36  H7    C7   C13  C6    180.00   0.0  0
 ZT0  CONST_37  H6    C6   C13  C7    180.00   0.0  0
 ZT0  CONST_38  H10   C10  C18  C9    180.00   0.0  0
 ZT0  CONST_39  H9    C9   C18  C10   180.00   0.0  0
 ZT0  CONST_40  H5    C5   C15  C12   180.00   0.0  0
 ZT0  CONST_41  H8    C8   C5   C15   180.00   0.0  0
 ZT0  CONST_42  C24   N27  C19  C11   180.00   0.0  0
 ZT0  CONST_43  H27   N27  C19  C11     0.00   0.0  0
 ZT0  CONST_44  H29   O29  C20  C12   180.00   0.0  0
 ZT0  CONST_45  O30   C19  N27  C24     0.00   0.0  0
 ZT0  Var_01    O33   C21  O32  C16     4.01  30.0  1
 ZT0  Var_02    O32   C21  O33  C17    -4.20  30.0  1
 ZT0  Var_03    N27   C19  C11  C3     44.62  30.0  2
 ZT0  Var_04    N28   C25  C14  C4    -81.87  30.0  2
 ZT0  Var_05    N28   C26  C15  C5    103.99  30.0  2
 ZT0  Var_06    N27   C24  C13  C6    101.05  30.0  2
 ZT0  Var_07    O29   C20  C12  C15  -154.86  30.0  2
 ZT0  Var_08    C19   N27  C24  C13   -83.19  30.0  3
 ZT0  Var_09    H231  C23  O34  C18   179.10  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
 ZT0  chir_01  N28  C22  C25  C26  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
 ZT0  plan-1  C1   0.020
 ZT0  plan-1  C2   0.020
 ZT0  plan-1  C3   0.020
 ZT0  plan-1  C4   0.020
 ZT0  plan-1  C11  0.020
 ZT0  plan-1  C14  0.020
 ZT0  plan-1  C19  0.020
 ZT0  plan-1  C25  0.020
 ZT0  plan-1  H1   0.020
 ZT0  plan-1  H2   0.020
 ZT0  plan-1  H3   0.020
 ZT0  plan-1  H4   0.020
 ZT0  plan-2  C6   0.020
 ZT0  plan-2  C7   0.020
 ZT0  plan-2  C9   0.020
 ZT0  plan-2  C10  0.020
 ZT0  plan-2  C13  0.020
 ZT0  plan-2  C18  0.020
 ZT0  plan-2  O34  0.020
 ZT0  plan-2  H9   0.020
 ZT0  plan-2  H7   0.020
 ZT0  plan-2  H10  0.020
 ZT0  plan-2  C24  0.020
 ZT0  plan-2  H6   0.020
 ZT0  plan-3  C5   0.020
 ZT0  plan-3  C8   0.020
 ZT0  plan-3  C12  0.020
 ZT0  plan-3  C15  0.020
 ZT0  plan-3  C16  0.020
 ZT0  plan-3  C17  0.020
 ZT0  plan-3  C26  0.020
 ZT0  plan-3  O32  0.020
 ZT0  plan-3  O33  0.020
 ZT0  plan-3  H5   0.020
 ZT0  plan-3  H8   0.020
 ZT0  plan-3  C20  0.020
 ZT0  plan-4  C11  0.020
 ZT0  plan-4  C19  0.020
 ZT0  plan-4  N27  0.020
 ZT0  plan-4  O30  0.020
 ZT0  plan-4  H27  0.020
 ZT0  plan-4  C24  0.020
 ZT0  plan-5  C12  0.020
 ZT0  plan-5  O29  0.020
 ZT0  plan-5  O31  0.020
 ZT0  plan-5  H29  0.020
 ZT0  plan-5  C20  0.020

