# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 09:19:27 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: {[2-(1H-benzotriazol-1-yl)-2-phenylpropane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccccc5)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
 335  335  '{[2-(1H-benzotriazol-1-yl)-2-phenylpropane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid)'  ligand  65  44  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_335
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
 335  C32   C  CH2    0  -0.525   0.4592  71.8720  68.8600
 335  C33   C  C      0   0.134   1.5286  72.7571  68.2751
 335  C4A   C  C1     0  -0.323   1.2225  73.8629  67.4871
 335  C4B   C  C1     0  -0.286   2.8764  72.4559  68.4602
 335  C5A   C  C1     0  -0.278   2.2160  74.6397  66.9111
 335  C5B   C  C1     0  -0.290   3.8752  73.2264  67.8854
 335  C36   C  C      0  -0.048   3.5593  74.3364  67.1069
 335  C37   C  CT     0   0.444   4.6249  75.1457  66.4387
 335  F38   F  F      0  -0.381   5.7441  75.1510  67.2534
 335  F39   F  F      0  -0.381   4.2099  76.4659  66.4215
 335  P40   P  P      0   1.101   5.0831  74.5916  64.6801
 335  O41   O  OP    -1  -0.872   3.7412  74.6805  63.9587
 335  O42   O  OP    -1  -0.874   5.6180  73.1788  64.8995
 335  O43   O  O      0  -0.879   6.1248  75.6170  64.2379
 335  C1    C  CT     0   0.051  -0.0548  72.3167  70.2543
 335  C12   C  CH2    0  -0.568  -0.9770  73.5596  70.1698
 335  C13   C  CR6    0   0.154  -2.3334  73.3008  69.5709
 335  C1A   C  CR16   0  -0.315  -2.5729  73.4070  68.2034
 335  C1B   C  CR16   0  -0.303  -3.4132  72.9671  70.3861
 335  C2A   C  CR16   0  -0.279  -3.8296  73.1728  67.6675
 335  C2B   C  CR16   0  -0.289  -4.6719  72.7278  69.8563
 335  C16   C  CR6    0  -0.046  -4.8969  72.8164  68.4853
 335  C17   C  CT     0   0.443  -6.2626  72.6153  67.9100
 335  F18   F  F      0  -0.380  -6.9170  71.6569  68.6646
 335  F19   F  F      0  -0.381  -6.1254  72.0290  66.6629
 335  P20   P  P      0   1.103  -7.3147  74.1937  67.7869
 335  O21   O  OP    -1  -0.872  -6.4617  75.0849  66.8882
 335  O22   O  OP    -1  -0.873  -7.4148  74.6364  69.2442
 335  O23   O  O      0  -0.878  -8.6248  73.7079  67.1712
 335  C51   C  CR6    0   0.118   1.1494  72.5458  71.1593
 335  C6A   C  CR16   0  -0.275   1.8833  71.4486  71.6072
 335  C6B   C  CR16   0  -0.299   1.5823  73.8204  71.5051
 335  C55   C  CR16   0  -0.262   3.4366  72.8991  72.7343
 335  C53   C  CR16   0  -0.241   3.0151  71.6215  72.3877
 335  C54   C  CR16   0  -0.240   2.7171  73.9964  72.2878
 335  N61   N  NR5    0  -0.404  -0.8428  71.2170  70.8283
 335  N62   N  N      0  -0.050  -1.3657  70.2647  70.0612
 335  N63   N  N      0  -0.309  -2.1059  69.4919  70.7558
 335  C7A   C  CR56   0   0.121  -2.1024  69.9427  72.0432
 335  C7B   C  CR56   0   0.361  -1.2871  71.0747  72.1060
 335  C8A   C  CR16   0  -0.294  -2.7566  69.4568  73.1802
 335  C8B   C  CR16   0  -0.261  -1.0932  71.7806  73.2982
 335  C9A   C  CR16   0  -0.266  -2.5681  70.1469  74.3544
 335  C9B   C  CR16   0  -0.262  -1.7483  71.2942  74.4075
 335  H321  H  HCH2   0   0.272   0.8624  70.8628  68.9603
 335  H322  H  HCH2   0   0.276  -0.3820  71.7984  68.1694
 335  H4A   H  H      0   0.259   0.1905  74.1214  67.2910
 335  H4B   H  H      0   0.245   3.1553  71.5923  69.0517
 335  H5A   H  H      0   0.242   1.9280  75.4821  66.2979
 335  H5B   H  H      0   0.242   4.9076  72.9489  68.0496
 335  H121  H  HCH2   0   0.278  -0.4576  74.3327  69.6015
 335  H122  H  HCH2   0   0.277  -1.1121  73.9591  71.1780
 335  H1A   H  HCR6   0   0.261  -1.7744  73.6960  67.5333
 335  H1B   H  HCR6   0   0.246  -3.2776  72.9098  71.4599
 335  H2A   H  HCR6   0   0.243  -3.9669  73.2758  66.6001
 335  H2B   H  HCR6   0   0.243  -5.4794  72.4730  70.5289
 335  H6A   H  HCR6   0   0.261   1.5757  70.4435  71.3436
 335  H6B   H  HCR6   0   0.262   1.0464  74.6973  71.1689
 335  H55   H  HCR6   0   0.256   4.3182  73.0363  73.3469
 335  H53   H  HCR6   0   0.256   3.5691  70.7558  72.7269
 335  H54   H  HCR6   0   0.256   3.0347  74.9981  72.5474
 335  H8A   H  HCR6   0   0.269  -3.3850  68.5776  73.1303
 335  H8B   H  HCR6   0   0.281  -0.4690  72.6606  73.3578
 335  H9A   H  HCR6   0   0.261  -3.0554  69.8093  75.2593
 335  H9B   H  HCR6   0   0.264  -1.6313  71.8075  75.3527

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
 335  C32  C33   single    1.506  0.020  1.506
 335  C32  C1    single    1.551  0.020  1.551
 335  C32  H321  single    0.970  0.020  1.090
 335  C32  H322  single    0.970  0.020  1.090
 335  C33  C4A   aromatic  1.392  0.020  1.392
 335  C33  C4B   aromatic  1.393  0.020  1.393
 335  C4A  C5A   aromatic  1.386  0.020  1.386
 335  C4A  H4A   single    0.930  0.020  1.080
 335  C4B  C5B   aromatic  1.386  0.020  1.386
 335  C4B  H4B   single    0.930  0.020  1.080
 335  C5A  C36   aromatic  1.391  0.020  1.391
 335  C5A  H5A   single    0.930  0.020  1.080
 335  C5B  C36   aromatic  1.392  0.020  1.392
 335  C5B  H5B   single    0.930  0.020  1.080
 335  C36  C37   single    1.496  0.020  1.496
 335  C37  F38   single    1.384  0.020  1.384
 335  C37  F39   single    1.384  0.020  1.384
 335  C37  P40   single    1.900  0.020  1.900
 335  P40  O41   deloc     1.526  0.020  1.526
 335  P40  O42   deloc     1.527  0.020  1.527
 335  P40  O43   deloc     1.527  0.020  1.527
 335  C1   C12   single    1.550  0.020  1.550
 335  C1   C51   single    1.524  0.020  1.524
 335  C1   N61   single    1.470  0.020  1.470
 335  C12  C13   single    1.505  0.020  1.505
 335  C12  H121  single    0.970  0.020  1.090
 335  C12  H122  single    0.970  0.020  1.090
 335  C13  C1A   aromatic  1.392  0.020  1.392
 335  C13  C1B   aromatic  1.394  0.020  1.394
 335  C1A  C2A   aromatic  1.386  0.020  1.386
 335  C1A  H1A   single    0.930  0.020  1.080
 335  C1B  C2B   aromatic  1.386  0.020  1.386
 335  C1B  H1B   single    0.930  0.020  1.080
 335  C2A  C16   aromatic  1.391  0.020  1.391
 335  C2A  H2A   single    0.930  0.020  1.080
 335  C2B  C16   aromatic  1.392  0.020  1.392
 335  C2B  H2B   single    0.930  0.020  1.080
 335  C16  C17   single    1.496  0.020  1.496
 335  C17  F18   single    1.384  0.020  1.384
 335  C17  F19   single    1.385  0.020  1.385
 335  C17  P20   single    1.901  0.020  1.901
 335  P20  O21   deloc     1.526  0.020  1.526
 335  P20  O22   deloc     1.526  0.020  1.526
 335  P20  O23   deloc     1.527  0.020  1.527
 335  C51  C6A   aromatic  1.394  0.020  1.394
 335  C51  C6B   aromatic  1.390  0.020  1.390
 335  C6A  C53   aromatic  1.386  0.020  1.386
 335  C6A  H6A   single    0.930  0.020  1.080
 335  C6B  C54   aromatic  1.390  0.020  1.390
 335  C6B  H6B   single    0.930  0.020  1.080
 335  C55  C53   aromatic  1.389  0.020  1.389
 335  C55  C54   aromatic  1.386  0.020  1.386
 335  C55  H55   single    0.930  0.020  1.080
 335  C53  H53   single    0.930  0.020  1.080
 335  C54  H54   single    0.930  0.020  1.080
 335  N61  N62   aromatic  1.330  0.020  1.330
 335  N61  C7B   aromatic  1.360  0.020  1.360
 335  N62  N63   aromatic  1.276  0.020  1.276
 335  N63  C7A   aromatic  1.364  0.020  1.364
 335  C7A  C7B   aromatic  1.396  0.020  1.396
 335  C7A  C8A   aromatic  1.399  0.020  1.399
 335  C7B  C8B   aromatic  1.399  0.020  1.399
 335  C8A  C9A   aromatic  1.375  0.020  1.375
 335  C8A  H8A   single    0.930  0.020  1.080
 335  C8B  C9B   aromatic  1.377  0.020  1.377
 335  C8B  H8B   single    0.930  0.020  1.080
 335  C9A  C9B   aromatic  1.411  0.020  1.411
 335  C9A  H9A   single    0.930  0.020  1.080
 335  C9B  H9B   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
 335  H322  C32  H321  106.30  3.000
 335  H322  C32  C1    109.45  3.000
 335  H321  C32  C1    107.76  3.000
 335  H322  C32  C33   109.95  3.000
 335  H321  C32  C33   108.46  3.000
 335  C1    C32  C33   114.57  3.000
 335  C4B   C33  C4A   117.37  3.000
 335  C4B   C33  C32   120.54  3.000
 335  C4A   C33  C32   122.04  3.000
 335  H4A   C4A  C5A   118.32  3.000
 335  H4A   C4A  C33   120.15  3.000
 335  C5A   C4A  C33   121.51  3.000
 335  H4B   C4B  C5B   118.95  3.000
 335  H4B   C4B  C33   119.60  3.000
 335  C5B   C4B  C33   121.45  3.000
 335  H5A   C5A  C36   120.46  3.000
 335  H5A   C5A  C4A   118.77  3.000
 335  C36   C5A  C4A   120.76  3.000
 335  H5B   C5B  C36   120.40  3.000
 335  H5B   C5B  C4B   118.83  3.000
 335  C36   C5B  C4B   120.77  3.000
 335  C37   C36  C5B   121.30  3.000
 335  C37   C36  C5A   120.48  3.000
 335  C5B   C36  C5A   118.14  3.000
 335  P40   C37  F39   109.82  3.000
 335  P40   C37  F38   110.54  3.000
 335  F39   C37  F38   104.25  3.000
 335  P40   C37  C36   115.31  3.000
 335  F39   C37  C36   107.94  3.000
 335  F38   C37  C36   108.37  3.000
 335  O43   P40  O42   115.09  3.000
 335  O43   P40  O41   115.08  3.000
 335  O42   P40  O41   115.46  3.000
 335  O43   P40  C37   103.69  3.000
 335  O42   P40  C37   102.79  3.000
 335  O41   P40  C37   102.03  3.000
 335  N61   C1   C51   107.72  3.000
 335  N61   C1   C12   107.59  3.000
 335  C51   C1   C12   112.46  3.000
 335  N61   C1   C32   108.32  3.000
 335  C51   C1   C32   108.37  3.000
 335  C12   C1   C32   112.21  3.000
 335  H122  C12  H121  106.28  3.000
 335  H122  C12  C13   108.58  3.000
 335  H121  C12  C13   110.10  3.000
 335  H122  C12  C1    108.44  3.000
 335  H121  C12  C1    108.26  3.000
 335  C13   C12  C1    114.83  3.000
 335  C1B   C13  C1A   117.36  3.000
 335  C1B   C13  C12   120.44  3.000
 335  C1A   C13  C12   122.19  3.000
 335  H1A   C1A  C2A   118.35  3.000
 335  H1A   C1A  C13   120.12  3.000
 335  C2A   C1A  C13   121.52  3.000
 335  H1B   C1B  C2B   118.89  3.000
 335  H1B   C1B  C13   119.69  3.000
 335  C2B   C1B  C13   121.41  3.000
 335  H2A   C2A  C16   120.50  3.000
 335  H2A   C2A  C1A   118.74  3.000
 335  C16   C2A  C1A   120.77  3.000
 335  H2B   C2B  C16   120.46  3.000
 335  H2B   C2B  C1B   118.74  3.000
 335  C16   C2B  C1B   120.80  3.000
 335  C17   C16  C2B   121.19  3.000
 335  C17   C16  C2A   120.59  3.000
 335  C2B   C16  C2A   118.12  3.000
 335  P20   C17  F19   110.37  3.000
 335  P20   C17  F18   110.40  3.000
 335  F19   C17  F18   104.16  3.000
 335  P20   C17  C16   114.75  3.000
 335  F19   C17  C16   108.24  3.000
 335  F18   C17  C16   108.37  3.000
 335  O23   P20  O22   114.90  3.000
 335  O23   P20  O21   115.33  3.000
 335  O22   P20  O21   115.44  3.000
 335  O23   P20  C17   103.70  3.000
 335  O22   P20  C17   102.43  3.000
 335  O21   P20  C17   102.34  3.000
 335  C6B   C51  C6A   118.55  3.000
 335  C6B   C51  C1    122.13  3.000
 335  C6A   C51  C1    119.25  3.000
 335  H6A   C6A  C53   118.99  3.000
 335  H6A   C6A  C51   120.16  3.000
 335  C53   C6A  C51   120.85  3.000
 335  H6B   C6B  C54   118.50  3.000
 335  H6B   C6B  C51   120.80  3.000
 335  C54   C6B  C51   120.70  3.000
 335  H55   C55  C54   120.31  3.000
 335  H55   C55  C53   120.33  3.000
 335  C54   C55  C53   119.35  3.000
 335  H53   C53  C55   120.14  3.000
 335  H53   C53  C6A   119.65  3.000
 335  C55   C53  C6A   120.21  3.000
 335  H54   C54  C55   120.20  3.000
 335  H54   C54  C6B   119.46  3.000
 335  C55   C54  C6B   120.33  3.000
 335  C7B   N61  N62   109.78  3.000
 335  C7B   N61  C1    128.34  3.000
 335  N62   N61  C1    121.42  3.000
 335  N63   N62  N61   110.35  3.000
 335  C7A   N63  N62   108.19  3.000
 335  C8A   C7A  C7B   121.20  3.000
 335  C8A   C7A  N63   130.63  3.000
 335  C7B   C7A  N63   108.17  3.000
 335  C8B   C7B  C7A   121.89  3.000
 335  C8B   C7B  N61   134.62  3.000
 335  C7A   C7B  N61   103.49  3.000
 335  H8A   C8A  C9A   121.80  3.000
 335  H8A   C8A  C7A   121.09  3.000
 335  C9A   C8A  C7A   117.11  3.000
 335  H8B   C8B  C9B   121.20  3.000
 335  H8B   C8B  C7B   122.54  3.000
 335  C9B   C8B  C7B   116.25  3.000
 335  H9A   C9A  C9B   118.94  3.000
 335  H9A   C9A  C8A   119.74  3.000
 335  C9B   C9A  C8A   121.32  3.000
 335  H9B   C9B  C9A   118.78  3.000
 335  H9B   C9B  C8B   118.99  3.000
 335  C9A   C9B  C8B   122.23  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
 335  CONST_01  C36  C5A  C4A  C33     0.00   0.0  0
 335  CONST_02  C36  C5B  C4B  C33     0.00   0.0  0
 335  CONST_03  C5B  C4B  C33  C4A     0.00   0.0  0
 335  CONST_04  C5B  C36  C5A  C4A     0.00   0.0  0
 335  CONST_05  C5A  C4A  C33  C4B     0.00   0.0  0
 335  CONST_06  C5A  C36  C5B  C4B     0.00   0.0  0
 335  CONST_07  C16  C2A  C1A  C13     0.00   0.0  0
 335  CONST_08  C16  C2B  C1B  C13     0.00   0.0  0
 335  CONST_09  C2B  C1B  C13  C1A     0.00   0.0  0
 335  CONST_10  C2B  C16  C2A  C1A     0.00   0.0  0
 335  CONST_11  C2A  C1A  C13  C1B     0.00   0.0  0
 335  CONST_12  C2A  C16  C2B  C1B     0.00   0.0  0
 335  CONST_13  C55  C53  C6A  C51     0.00   0.0  0
 335  CONST_14  C55  C54  C6B  C51     0.00   0.0  0
 335  CONST_15  C54  C6B  C51  C6A     0.00   0.0  0
 335  CONST_16  C54  C55  C53  C6A     0.00   0.0  0
 335  CONST_17  C53  C6A  C51  C6B     0.00   0.0  0
 335  CONST_18  C53  C55  C54  C6B     0.00   0.0  0
 335  CONST_19  C7A  N63  N62  N61     0.00   0.0  0
 335  CONST_20  N63  C7A  C7B  N61     0.00   0.0  0
 335  CONST_21  C8A  C7A  C7B  N61   180.00   0.0  0
 335  CONST_22  C9B  C8B  C7B  N61   180.00   0.0  0
 335  CONST_23  C7A  C7B  N61  N62     0.00   0.0  0
 335  CONST_24  C8B  C7B  N61  N62   180.00   0.0  0
 335  CONST_25  C7B  C7A  N63  N62     0.00   0.0  0
 335  CONST_26  C8A  C7A  N63  N62   180.00   0.0  0
 335  CONST_27  C7B  N61  N62  N63     0.00   0.0  0
 335  CONST_28  C8B  C7B  C7A  N63   180.00   0.0  0
 335  CONST_29  C9A  C8A  C7A  N63   180.00   0.0  0
 335  CONST_30  C9B  C8B  C7B  C7A     0.00   0.0  0
 335  CONST_31  C9B  C9A  C8A  C7A     0.00   0.0  0
 335  CONST_32  C9A  C8A  C7A  C7B     0.00   0.0  0
 335  CONST_33  C9A  C9B  C8B  C7B     0.00   0.0  0
 335  CONST_34  C8B  C7B  C7A  C8A     0.00   0.0  0
 335  CONST_35  C8B  C9B  C9A  C8A     0.00   0.0  0
 335  CONST_36  C5A  C4A  C33  C32   180.00   0.0  0
 335  CONST_37  C5B  C4B  C33  C32   180.00   0.0  0
 335  CONST_38  C37  C36  C5A  C4A   180.00   0.0  0
 335  CONST_39  C37  C36  C5B  C4B   180.00   0.0  0
 335  CONST_40  C53  C6A  C51  C1    180.00   0.0  0
 335  CONST_41  C54  C6B  C51  C1    180.00   0.0  0
 335  CONST_42  N63  N62  N61  C1    180.00   0.0  0
 335  CONST_43  C7A  C7B  N61  C1    180.00   0.0  0
 335  CONST_44  C8B  C7B  N61  C1      0.00   0.0  0
 335  CONST_45  C2A  C1A  C13  C12   180.00   0.0  0
 335  CONST_46  C2B  C1B  C13  C12   180.00   0.0  0
 335  CONST_47  C17  C16  C2A  C1A   180.00   0.0  0
 335  CONST_48  C17  C16  C2B  C1B   180.00   0.0  0
 335  CONST_49  H5A  C5A  C4A  C33   180.00   0.0  0
 335  CONST_50  H5B  C5B  C4B  C33   180.00   0.0  0
 335  CONST_51  H4B  C4B  C33  C4A   180.00   0.0  0
 335  CONST_52  H4A  C4A  C33  C4B   180.00   0.0  0
 335  CONST_53  H2A  C2A  C1A  C13   180.00   0.0  0
 335  CONST_54  H2B  C2B  C1B  C13   180.00   0.0  0
 335  CONST_55  H1B  C1B  C13  C1A   180.00   0.0  0
 335  CONST_56  H1A  C1A  C13  C1B   180.00   0.0  0
 335  CONST_57  H53  C53  C6A  C51   180.00   0.0  0
 335  CONST_58  H54  C54  C6B  C51   180.00   0.0  0
 335  CONST_59  H6B  C6B  C51  C6A   180.00   0.0  0
 335  CONST_60  H55  C55  C53  C6A   180.00   0.0  0
 335  CONST_61  H6A  C6A  C51  C6B   180.00   0.0  0
 335  CONST_62  H8B  C8B  C7B  N61     0.00   0.0  0
 335  CONST_63  H8A  C8A  C7A  N63     0.00   0.0  0
 335  CONST_64  H9A  C9A  C8A  C7A   180.00   0.0  0
 335  CONST_65  H9B  C9B  C8B  C7B   180.00   0.0  0
 335  Var_01    N62  N61  C1   C51  -137.82  30.0  2
 335  Var_02    N61  C1   C51  C6A    45.66  30.0  2
 335  Var_03    C51  C1   C32  C33   -50.43  30.0  3
 335  Var_04    C1   C32  C33  C4A   -89.08  30.0  2
 335  Var_05    F38  C37  C36  C5A   149.25  30.0  2
 335  Var_06    C1A  C13  C12  C1    -89.50  30.0  2
 335  Var_07    F18  C17  C16  C2A   149.00  30.0  2
 335  Var_08    O41  P40  C37  C36    57.66  30.0  3
 335  Var_09    O21  P20  C17  C16    59.39  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
 335  plan-1  C32  0.020
 335  plan-1  C33  0.020
 335  plan-1  C4A  0.020
 335  plan-1  C4B  0.020
 335  plan-1  C5A  0.020
 335  plan-1  C5B  0.020
 335  plan-1  C36  0.020
 335  plan-1  C37  0.020
 335  plan-1  H4A  0.020
 335  plan-1  H4B  0.020
 335  plan-1  H5A  0.020
 335  plan-1  H5B  0.020
 335  plan-2  C12  0.020
 335  plan-2  C13  0.020
 335  plan-2  C1A  0.020
 335  plan-2  C1B  0.020
 335  plan-2  C2A  0.020
 335  plan-2  C2B  0.020
 335  plan-2  C16  0.020
 335  plan-2  C17  0.020
 335  plan-2  H1A  0.020
 335  plan-2  H1B  0.020
 335  plan-2  H2A  0.020
 335  plan-2  H2B  0.020
 335  plan-3  C1   0.020
 335  plan-3  C51  0.020
 335  plan-3  C6A  0.020
 335  plan-3  C6B  0.020
 335  plan-3  C55  0.020
 335  plan-3  C53  0.020
 335  plan-3  C54  0.020
 335  plan-3  H6A  0.020
 335  plan-3  H6B  0.020
 335  plan-3  H55  0.020
 335  plan-3  H53  0.020
 335  plan-3  H54  0.020
 335  plan-4  C1   0.020
 335  plan-4  N61  0.020
 335  plan-4  N62  0.020
 335  plan-4  N63  0.020
 335  plan-4  C7A  0.020
 335  plan-4  C7B  0.020
 335  plan-4  C8A  0.020
 335  plan-4  C8B  0.020
 335  plan-4  C9A  0.020
 335  plan-4  C9B  0.020
 335  plan-4  H8A  0.020
 335  plan-4  H8B  0.020
 335  plan-4  H9A  0.020
 335  plan-4  H9B  0.020

