# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:03:32 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: {6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)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
 3VZ  3VZ  '{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid'  ligand  58  31  .  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_3VZ
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
 3VZ  C1   C  CR16  0  -0.359  -1.4172   2.4619  -1.0780
 3VZ  C2   C  CR56  0   0.037  -0.2674   2.4914  -0.2838
 3VZ  C3   C  CR56  0   0.411   0.0242   1.3745   0.5259
 3VZ  C4   C  CR16  0  -0.367  -0.7884   0.2463   0.5588
 3VZ  C5   C  CR6   0   0.059  -1.9231   0.2260  -0.2409
 3VZ  C14  C  CR15  0  -0.076   1.6231   2.8839   0.8382
 3VZ  C15  C  CR5   0   0.027   0.7725   3.4487  -0.0674
 3VZ  C20  C  CR6   0   0.116  -2.8083  -0.9588  -0.2388
 3VZ  C22  C  CR16  0  -0.436  -4.1881  -0.8004  -0.3384
 3VZ  C23  C  CR6   0   0.340  -5.0294  -1.9186  -0.3209
 3VZ  C24  C  CR16  0  -0.421  -4.4715  -3.1931  -0.2059
 3VZ  C25  C  CR6   0   0.338  -3.0890  -3.3608  -0.1105
 3VZ  O60  O  O     0  -0.432  -0.9498   5.6060   0.5629
 3VZ  C59  C  C     0   0.552  -0.1053   5.7896  -0.2746
 3VZ  O64  O  OH1   0  -0.596   0.0377   6.9389  -0.9286
 3VZ  C58  C  CH2   0  -0.726   0.9212   4.7762  -0.7195
 3VZ  N13  N  NR5   0  -0.527   1.1758   1.6445   1.2129
 3VZ  C37  C  CH2   0  -0.415   1.8925   0.7027   2.0435
 3VZ  C38  C  CR6   0   0.105   2.5418  -0.3980   1.2415
 3VZ  C41  C  CR16  0  -0.268   3.4797  -0.1029   0.2580
 3VZ  C42  C  CR16  0  -0.317   4.0672  -1.1181  -0.4818
 3VZ  C43  C  CR6   0   0.161   3.7402  -2.4554  -0.2648
 3VZ  C52  C  CH1   0  -0.327   4.3966  -3.5467  -1.0773
 3VZ  C54  C  CH3   0  -0.642   5.2467  -4.4651  -0.1984
 3VZ  C56  C  CH3   0  -0.645   3.3725  -4.3503  -1.8789
 3VZ  C44  C  CR16  0  -0.298   2.8006  -2.7445   0.7216
 3VZ  C45  C  CR16  0  -0.296   2.2103  -1.7299   1.4627
 3VZ  C6   C  CR16  0  -0.323  -2.2218   1.3417  -1.0530
 3VZ  N35  N  NH2   0  -0.867  -6.3993  -1.7575  -0.3502
 3VZ  N33  N  NH2   0  -0.865  -2.5430  -4.6281  -0.0646
 3VZ  C26  C  CR16  0  -0.430  -2.2594  -2.2347  -0.1282
 3VZ  H1   H  HCR6  0   0.240  -1.6723   3.2981  -1.7177
 3VZ  H2   H  HCR6  0   0.252  -0.5591  -0.5882   1.2089
 3VZ  H3   H  HCR5  0   0.289   2.5350   3.2824   1.2573
 3VZ  H4   H  HCR6  0   0.242  -4.6210   0.1910  -0.3996
 3VZ  H5   H  HCR6  0   0.251  -5.1196  -4.0631  -0.1917
 3VZ  H6   H  HOH1  0   0.480  -0.6211   7.5793  -0.6216
 3VZ  H7   H  HCH2  0   0.304   1.9127   5.1918  -0.5177
 3VZ  H8   H  HCH2  0   0.292   0.8591   4.6895  -1.8096
 3VZ  H9   H  HCH2  0   0.286   2.6411   1.2654   2.6032
 3VZ  H10  H  HCH2  0   0.279   1.2088   0.2751   2.7796
 3VZ  H11  H  HCR6  0   0.248   3.7587   0.9264   0.0631
 3VZ  H12  H  HCR6  0   0.248   4.7971  -0.8684  -1.2435
 3VZ  H13  H  HCH1  0   0.239   5.0663  -3.0567  -1.7908
 3VZ  H14  H  HCH3  0   0.231   5.9820  -3.8994   0.3749
 3VZ  H15  H  HCH3  0   0.219   4.6290  -5.0241   0.5072
 3VZ  H16  H  HCH3  0   0.230   5.7845  -5.1902  -0.8111
 3VZ  H17  H  HCH3  0   0.231   2.7617  -3.7018  -2.5077
 3VZ  H18  H  HCH3  0   0.230   3.8738  -5.0717  -2.5267
 3VZ  H19  H  HCH3  0   0.220   2.7024  -4.9082  -1.2224
 3VZ  H20  H  HCR6  0   0.246   2.5153  -3.7711   0.9195
 3VZ  H21  H  HCR6  0   0.251   1.4795  -1.9792   2.2243
 3VZ  H22  H  HCR6  0   0.243  -3.0980   1.3076  -1.6880
 3VZ  H23  H  HNH2  0   0.376  -6.7273  -0.9049  -0.7744
 3VZ  H24  H  HNH2  0   0.376  -6.9270  -2.5558  -0.6647
 3VZ  H25  H  HNH2  0   0.376  -3.1544  -5.3504   0.2813
 3VZ  H26  H  HNH2  0   0.374  -1.6287  -4.6892   0.3538
 3VZ  H27  H  HCR6  0   0.233  -1.1838  -2.3628  -0.0900

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
 3VZ  O60  C59  double    1.203  0.020  1.203
 3VZ  C59  C58  single    1.510  0.020  1.510
 3VZ  C59  O64  single    1.330  0.020  1.330
 3VZ  C58  C15  single    1.487  0.020  1.487
 3VZ  C1   C6   aromatic  1.379  0.020  1.379
 3VZ  C1   C2   aromatic  1.398  0.020  1.398
 3VZ  C15  C2   aromatic  1.430  0.020  1.430
 3VZ  C15  C14  aromatic  1.365  0.020  1.365
 3VZ  C6   C5   aromatic  1.412  0.020  1.412
 3VZ  C2   C3   aromatic  1.410  0.020  1.410
 3VZ  C14  N13  aromatic  1.370  0.020  1.370
 3VZ  C5   C4   aromatic  1.388  0.020  1.388
 3VZ  C5   C20  single    1.479  0.020  1.479
 3VZ  C3   N13  aromatic  1.368  0.020  1.368
 3VZ  C3   C4   aromatic  1.391  0.020  1.391
 3VZ  N13  C37  single    1.446  0.020  1.446
 3VZ  C26  C20  aromatic  1.393  0.020  1.393
 3VZ  C26  C25  aromatic  1.399  0.020  1.399
 3VZ  C20  C22  aromatic  1.392  0.020  1.392
 3VZ  N33  C25  single    1.381  0.020  1.381
 3VZ  C25  C24  aromatic  1.396  0.020  1.396
 3VZ  C54  C52  single    1.529  0.020  1.529
 3VZ  C22  C23  aromatic  1.399  0.020  1.399
 3VZ  C37  C38  single    1.509  0.020  1.509
 3VZ  C38  C41  aromatic  1.391  0.020  1.391
 3VZ  C38  C45  aromatic  1.390  0.020  1.390
 3VZ  C41  C42  aromatic  1.387  0.020  1.387
 3VZ  C45  C44  aromatic  1.388  0.020  1.388
 3VZ  C42  C43  aromatic  1.394  0.020  1.394
 3VZ  C24  C23  aromatic  1.396  0.020  1.396
 3VZ  C44  C43  aromatic  1.393  0.020  1.393
 3VZ  C43  C52  single    1.511  0.020  1.511
 3VZ  C23  N35  single    1.380  0.020  1.380
 3VZ  C52  C56  single    1.529  0.020  1.529
 3VZ  C1   H1   single    0.930  0.020  1.080
 3VZ  C4   H2   single    0.930  0.020  1.080
 3VZ  C14  H3   single    0.930  0.020  1.080
 3VZ  C22  H4   single    0.930  0.020  1.080
 3VZ  C24  H5   single    0.930  0.020  1.080
 3VZ  O64  H6   single    0.850  0.020  0.980
 3VZ  C58  H7   single    0.970  0.020  1.090
 3VZ  C58  H8   single    0.970  0.020  1.090
 3VZ  C37  H9   single    0.970  0.020  1.090
 3VZ  C37  H10  single    0.970  0.020  1.090
 3VZ  C41  H11  single    0.930  0.020  1.080
 3VZ  C42  H12  single    0.930  0.020  1.080
 3VZ  C52  H13  single    0.970  0.020  1.090
 3VZ  C54  H14  single    0.970  0.020  1.090
 3VZ  C54  H15  single    0.970  0.020  1.090
 3VZ  C54  H16  single    0.970  0.020  1.090
 3VZ  C56  H17  single    0.970  0.020  1.090
 3VZ  C56  H18  single    0.970  0.020  1.090
 3VZ  C56  H19  single    0.970  0.020  1.090
 3VZ  C44  H20  single    0.930  0.020  1.080
 3VZ  C45  H21  single    0.930  0.020  1.080
 3VZ  C6   H22  single    0.930  0.020  1.080
 3VZ  N35  H23  single    0.890  0.020  1.040
 3VZ  N35  H24  single    0.890  0.020  1.040
 3VZ  N33  H25  single    0.890  0.020  1.040
 3VZ  N33  H26  single    0.890  0.020  1.040
 3VZ  C26  H27  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
 3VZ  H1   C1   C6   120.01  3.000
 3VZ  H1   C1   C2   120.86  3.000
 3VZ  C6   C1   C2   119.12  3.000
 3VZ  C15  C2   C3   107.04  3.000
 3VZ  C3   C2   C1   118.67  3.000
 3VZ  C15  C2   C1   134.30  3.000
 3VZ  N13  C3   C4   129.80  3.000
 3VZ  C4   C3   C2   122.36  3.000
 3VZ  N13  C3   C2   107.83  3.000
 3VZ  H2   C4   C5   120.52  3.000
 3VZ  H2   C4   C3   121.05  3.000
 3VZ  C5   C4   C3   118.41  3.000
 3VZ  C6   C5   C20  120.48  3.000
 3VZ  C20  C5   C4   120.00  3.000
 3VZ  C6   C5   C4   119.52  3.000
 3VZ  H3   C14  N13  120.23  3.000
 3VZ  H3   C14  C15  129.13  3.000
 3VZ  N13  C14  C15  110.64  3.000
 3VZ  C58  C15  C14  126.75  3.000
 3VZ  C14  C15  C2   106.06  3.000
 3VZ  C58  C15  C2   127.17  3.000
 3VZ  C26  C20  C22  120.01  3.000
 3VZ  C22  C20  C5   120.12  3.000
 3VZ  C26  C20  C5   119.86  3.000
 3VZ  H4   C22  C23  119.45  3.000
 3VZ  H4   C22  C20  120.27  3.000
 3VZ  C23  C22  C20  120.26  3.000
 3VZ  N35  C23  C24  120.34  3.000
 3VZ  N35  C23  C22  120.22  3.000
 3VZ  C24  C23  C22  119.36  3.000
 3VZ  H5   C24  C25  119.63  3.000
 3VZ  H5   C24  C23  119.63  3.000
 3VZ  C25  C24  C23  120.74  3.000
 3VZ  C26  C25  N33  120.32  3.000
 3VZ  N33  C25  C24  120.28  3.000
 3VZ  C26  C25  C24  119.33  3.000
 3VZ  C58  C59  O64  111.22  3.000
 3VZ  O64  C59  O60  123.33  3.000
 3VZ  C58  C59  O60  125.44  3.000
 3VZ  H6   O64  C59  110.02  3.000
 3VZ  H8   C58  H7   105.37  3.000
 3VZ  H8   C58  C59  107.94  3.000
 3VZ  H7   C58  C59  107.88  3.000
 3VZ  H8   C58  C15  111.11  3.000
 3VZ  H7   C58  C15  110.43  3.000
 3VZ  C59  C58  C15  113.72  3.000
 3VZ  C37  N13  C14  125.78  3.000
 3VZ  C37  N13  C3   125.26  3.000
 3VZ  C14  N13  C3   108.43  3.000
 3VZ  H10  C37  H9   106.61  3.000
 3VZ  H10  C37  C38  110.01  3.000
 3VZ  H9   C37  C38  110.72  3.000
 3VZ  H10  C37  N13  109.39  3.000
 3VZ  H9   C37  N13  107.39  3.000
 3VZ  C38  C37  N13  112.53  3.000
 3VZ  C45  C38  C41  118.47  3.000
 3VZ  C45  C38  C37  120.78  3.000
 3VZ  C41  C38  C37  120.75  3.000
 3VZ  H11  C41  C42  119.35  3.000
 3VZ  H11  C41  C38  120.15  3.000
 3VZ  C42  C41  C38  120.50  3.000
 3VZ  H12  C42  C43  119.23  3.000
 3VZ  H12  C42  C41  119.43  3.000
 3VZ  C43  C42  C41  121.34  3.000
 3VZ  C44  C43  C52  121.61  3.000
 3VZ  C52  C43  C42  120.50  3.000
 3VZ  C44  C43  C42  117.89  3.000
 3VZ  H13  C52  C56  107.67  3.000
 3VZ  H13  C52  C54  107.66  3.000
 3VZ  C56  C52  C54  110.98  3.000
 3VZ  H13  C52  C43  107.05  3.000
 3VZ  C56  C52  C43  111.76  3.000
 3VZ  C54  C52  C43  111.48  3.000
 3VZ  H16  C54  H15  107.55  3.000
 3VZ  H16  C54  H14  107.91  3.000
 3VZ  H15  C54  H14  107.89  3.000
 3VZ  H16  C54  C52  110.51  3.000
 3VZ  H15  C54  C52  111.38  3.000
 3VZ  H14  C54  C52  111.43  3.000
 3VZ  H19  C56  H18  107.53  3.000
 3VZ  H19  C56  H17  107.87  3.000
 3VZ  H18  C56  H17  107.95  3.000
 3VZ  H19  C56  C52  111.38  3.000
 3VZ  H18  C56  C52  110.54  3.000
 3VZ  H17  C56  C52  111.41  3.000
 3VZ  H20  C44  C45  118.87  3.000
 3VZ  H20  C44  C43  120.24  3.000
 3VZ  C45  C44  C43  120.88  3.000
 3VZ  H21  C45  C44  119.57  3.000
 3VZ  H21  C45  C38  119.51  3.000
 3VZ  C44  C45  C38  120.92  3.000
 3VZ  H22  C6   C5   118.92  3.000
 3VZ  H22  C6   C1   119.15  3.000
 3VZ  C5   C6   C1   121.92  3.000
 3VZ  H24  N35  H23  111.64  3.000
 3VZ  H24  N35  C23  115.74  3.000
 3VZ  H23  N35  C23  115.54  3.000
 3VZ  H26  N33  H25  111.39  3.000
 3VZ  H26  N33  C25  115.37  3.000
 3VZ  H25  N33  C25  115.43  3.000
 3VZ  H27  C26  C25  119.54  3.000
 3VZ  H27  C26  C20  120.13  3.000
 3VZ  C25  C26  C20  120.30  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
 3VZ  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 3VZ  CONST_02  C20  C5   C6   C1   180.00   0.0  0
 3VZ  CONST_03  C14  C15  C2   C1   180.00   0.0  0
 3VZ  CONST_04  N13  C3   C2   C1   180.00   0.0  0
 3VZ  CONST_05  C4   C3   C2   C1     0.00   0.0  0
 3VZ  CONST_06  C5   C6   C1   C2     0.00   0.0  0
 3VZ  CONST_07  N13  C14  C15  C2     0.00   0.0  0
 3VZ  CONST_08  C14  N13  C3   C2     0.00   0.0  0
 3VZ  CONST_09  C5   C4   C3   C2     0.00   0.0  0
 3VZ  CONST_10  C6   C1   C2   C3     0.00   0.0  0
 3VZ  CONST_11  C14  C15  C2   C3     0.00   0.0  0
 3VZ  CONST_12  C15  C14  N13  C3     0.00   0.0  0
 3VZ  CONST_13  C6   C5   C4   C3     0.00   0.0  0
 3VZ  CONST_14  C20  C5   C4   C3   180.00   0.0  0
 3VZ  CONST_17  C15  C2   C3   C4   180.00   0.0  0
 3VZ  CONST_18  C14  N13  C3   C4   180.00   0.0  0
 3VZ  CONST_19  N13  C3   C4   C5   180.00   0.0  0
 3VZ  CONST_20  C25  C26  C20  C5   180.00   0.0  0
 3VZ  CONST_21  C23  C22  C20  C5   180.00   0.0  0
 3VZ  CONST_22  C6   C1   C2   C15  180.00   0.0  0
 3VZ  CONST_23  N13  C3   C2   C15    0.00   0.0  0
 3VZ  CONST_24  C24  C25  C26  C20    0.00   0.0  0
 3VZ  CONST_25  C24  C23  C22  C20    0.00   0.0  0
 3VZ  CONST_27  C25  C26  C20  C22    0.00   0.0  0
 3VZ  CONST_28  C25  C24  C23  C22    0.00   0.0  0
 3VZ  CONST_29  C26  C20  C22  C23    0.00   0.0  0
 3VZ  CONST_30  C26  C25  C24  C23    0.00   0.0  0
 3VZ  CONST_31  C43  C42  C41  C38    0.00   0.0  0
 3VZ  CONST_32  C43  C44  C45  C38    0.00   0.0  0
 3VZ  CONST_33  C44  C45  C38  C41    0.00   0.0  0
 3VZ  CONST_34  C44  C43  C42  C41    0.00   0.0  0
 3VZ  CONST_35  C45  C38  C41  C42    0.00   0.0  0
 3VZ  CONST_36  C45  C44  C43  C42    0.00   0.0  0
 3VZ  CONST_38  C58  C15  C2   C1     0.00   0.0  0
 3VZ  CONST_39  C37  N13  C3   C2   180.00   0.0  0
 3VZ  CONST_40  C58  C15  C2   C3   180.00   0.0  0
 3VZ  CONST_41  C37  N13  C3   C4     0.00   0.0  0
 3VZ  CONST_42  C37  N13  C14  C15  180.00   0.0  0
 3VZ  CONST_43  N33  C25  C26  C20  180.00   0.0  0
 3VZ  CONST_44  N35  C23  C22  C20  180.00   0.0  0
 3VZ  CONST_45  N33  C25  C24  C23  180.00   0.0  0
 3VZ  CONST_46  N35  C23  C24  C25  180.00   0.0  0
 3VZ  CONST_47  N13  C14  C15  C58  180.00   0.0  0
 3VZ  CONST_48  C42  C41  C38  C37  180.00   0.0  0
 3VZ  CONST_49  C44  C45  C38  C37  180.00   0.0  0
 3VZ  CONST_50  C52  C43  C42  C41  180.00   0.0  0
 3VZ  CONST_51  C45  C44  C43  C52  180.00   0.0  0
 3VZ  CONST_52  H22  C6   C1   C2   180.00   0.0  0
 3VZ  CONST_53  H3   C14  C15  C2   180.00   0.0  0
 3VZ  CONST_54  H2   C4   C3   C2   180.00   0.0  0
 3VZ  CONST_55  H1   C1   C2   C3   180.00   0.0  0
 3VZ  CONST_56  H27  C26  C20  C5     0.00   0.0  0
 3VZ  CONST_57  H4   C22  C20  C5     0.00   0.0  0
 3VZ  CONST_58  H5   C24  C23  C22  180.00   0.0  0
 3VZ  CONST_59  H12  C42  C41  C38  180.00   0.0  0
 3VZ  CONST_60  H20  C44  C45  C38  180.00   0.0  0
 3VZ  CONST_61  H21  C45  C38  C41  180.00   0.0  0
 3VZ  CONST_62  H11  C41  C42  C43  180.00   0.0  0
 3VZ  CONST_67  H6   O64  C59  O60    0.00   0.0  0
 3VZ  Var_01    C38  C37  N13  C3    69.03  30.0  2
 3VZ  Var_02    C41  C38  C37  N13   59.23  30.0  2
 3VZ  Var_03    C59  C58  C15  C2    70.50  30.0  2
 3VZ  Var_04    C54  C52  C43  C42  115.84  30.0  2
 3VZ  Var_05    O60  C59  C58  C15    2.84  30.0  2
 3VZ  Var_06    H14  C54  C52  C43  -54.87  30.0  3
 3VZ  Var_07    H17  C56  C52  C43   54.82  30.0  3

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
 3VZ  plan-1  C37  0.020
 3VZ  plan-1  C38  0.020
 3VZ  plan-1  C41  0.020
 3VZ  plan-1  C42  0.020
 3VZ  plan-1  C43  0.020
 3VZ  plan-1  C52  0.020
 3VZ  plan-1  C44  0.020
 3VZ  plan-1  C45  0.020
 3VZ  plan-1  H11  0.020
 3VZ  plan-1  H12  0.020
 3VZ  plan-1  H20  0.020
 3VZ  plan-1  H21  0.020
 3VZ  plan-2  C5   0.020
 3VZ  plan-2  C20  0.020
 3VZ  plan-2  C22  0.020
 3VZ  plan-2  C23  0.020
 3VZ  plan-2  C24  0.020
 3VZ  plan-2  C25  0.020
 3VZ  plan-2  N35  0.020
 3VZ  plan-2  N33  0.020
 3VZ  plan-2  C26  0.020
 3VZ  plan-2  H4   0.020
 3VZ  plan-2  H5   0.020
 3VZ  plan-2  H27  0.020
 3VZ  plan-3  C1   0.020
 3VZ  plan-3  C2   0.020
 3VZ  plan-3  C3   0.020
 3VZ  plan-3  C4   0.020
 3VZ  plan-3  C5   0.020
 3VZ  plan-3  C14  0.020
 3VZ  plan-3  C15  0.020
 3VZ  plan-3  C20  0.020
 3VZ  plan-3  C58  0.020
 3VZ  plan-3  N13  0.020
 3VZ  plan-3  C37  0.020
 3VZ  plan-3  C6   0.020
 3VZ  plan-3  H1   0.020
 3VZ  plan-3  H2   0.020
 3VZ  plan-3  H3   0.020
 3VZ  plan-3  H22  0.020
 3VZ  plan-4  C23  0.020
 3VZ  plan-4  N35  0.020
 3VZ  plan-4  H23  0.020
 3VZ  plan-4  H24  0.020
 3VZ  plan-5  C25  0.020
 3VZ  plan-5  N33  0.020
 3VZ  plan-5  H25  0.020
 3VZ  plan-5  H26  0.020
 3VZ  plan-6  O60  0.020
 3VZ  plan-6  C59  0.020
 3VZ  plan-6  O64  0.020
 3VZ  plan-6  C58  0.020
 3VZ  plan-6  H6   0.020

