# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 10:15:42 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: 8-[[3-[(3-aminophenyl)carbonylamino]-4-methyl-phenyl]carbonylamino]naphthalene-1,3,5-trisulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1NC(=O)c2cccc(N)c2)C(=O)Nc3ccc(c4cc(cc(c34)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=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
 H3U  H3U  '8-[[3-[(3-aminophenyl)carbonylamino]-4-methyl-phenyl]carbonylamino]naphthalene-1,3,5-trisulfonic acid'  ligand  60  42  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H3U
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
 H3U  O35  O  OS     0  -0.748  118.3030  139.3775  148.7860
 H3U  S31  S  S      0   1.415  119.3109  138.9642  147.7971
 H3U  O36  O  OS    -1  -0.740  120.2778  137.9827  148.3174
 H3U  O34  O  OS     0  -0.739  119.9403  140.0947  147.0951
 H3U  C22  C  C      0  -0.185  118.3901  138.0725  146.5375
 H3U  C18  C  C1     0  -0.265  118.1763  136.6946  146.6888
 H3U  C11  C  C      0  -0.302  117.5517  135.9620  145.7169
 H3U  S17  S  S      0   1.413  117.2662  134.2276  146.1695
 H3U  O23  O  OS     0  -0.717  115.8338  133.9983  145.9452
 H3U  O24  O  OS    -1  -0.709  117.6663  134.1080  147.5771
 H3U  O25  O  OS     0  -0.734  118.1540  133.4421  145.2749
 H3U  C16  C  C1     0  -0.345  117.8491  138.7257  145.4737
 H3U  C10  C  CR6    0   0.148  117.1638  138.0204  144.4524
 H3U  C15  C  CR6    0  -0.305  116.5678  138.7253  143.3682
 H3U  S21  S  S      0   1.415  116.3783  140.5221  143.3675
 H3U  O28  O  OS    -1  -0.742  115.6276  140.8211  144.5976
 H3U  O29  O  OS     0  -0.744  117.7447  141.0741  143.3612
 H3U  O30  O  OS     0  -0.726  115.6263  140.8266  142.1400
 H3U  C12  C  CR16   0  -0.274  116.0646  138.0304  142.3060
 H3U  C7   C  CR16   0  -0.286  116.1488  136.6372  142.2675
 H3U  C6   C  CR6    0   0.120  117.0991  136.5873  144.5042
 H3U  C3   C  CR6    0   0.296  116.6265  135.9091  143.3307
 H3U  N1   N  NH1    0  -0.797  116.7002  134.5189  143.1964
 H3U  C2   C  C      0   0.528  115.6746  133.7431  142.7510
 H3U  O4   O  O      0  -0.456  114.5916  134.1839  142.4072
 H3U  C5   C  CR6    0  -0.068  115.9464  132.2748  142.7007
 H3U  C8   C  CR16   0  -0.314  117.2201  131.7206  142.7645
 H3U  C9   C  CR16   0  -0.256  114.8594  131.4148  142.5630
 H3U  C14  C  CR16   0  -0.300  115.0485  130.0457  142.5317
 H3U  C20  C  CR6    0   0.096  116.3158  129.4748  142.6389
 H3U  C27  C  CH3    0  -0.736  116.4708  127.9864  142.6625
 H3U  C13  C  CR6    0   0.298  117.4053  130.3443  142.7443
 H3U  N19  N  NH1    0  -0.752  118.7213  129.8533  142.9110
 H3U  C26  C  C      0   0.509  119.4105  129.1730  141.9666
 H3U  O32  O  O      0  -0.460  118.9329  128.8741  140.8853
 H3U  C33  C  CR6    0  -0.022  120.8036  128.7854  142.3514
 H3U  C37  C  CR16   0  -0.354  121.3177  127.6153  141.8058
 H3U  C38  C  CR16   0  -0.335  121.5840  129.5643  143.2039
 H3U  C40  C  CR16   0  -0.234  122.8709  129.1425  143.5087
 H3U  C42  C  CR16   0  -0.320  123.3801  127.9673  142.9861
 H3U  C39  C  CR6    0   0.329  122.6082  127.1797  142.1218
 H3U  N41  N  NH2    0  -0.859  123.1270  126.0375  141.5558
 H3U  H1   H  H      0   0.283  118.5229  136.2015  147.5850
 H3U  H2   H  H      0   0.268  117.9981  139.7898  145.3749
 H3U  H3   H  HCR6   0   0.273  115.6251  138.5506  141.4671
 H3U  H4   H  HCR6   0   0.270  115.8369  136.1273  141.3683
 H3U  H5   H  HNH1   0   0.425  117.4405  134.0453  143.7140
 H3U  H6   H  HCR6   0   0.260  118.1046  132.3406  142.8166
 H3U  H7   H  HCR6   0   0.258  113.8579  131.8173  142.4965
 H3U  H8   H  HCR6   0   0.256  114.1868  129.3949  142.4461
 H3U  H9   H  HCH3   0   0.244  117.2590  127.6734  143.3468
 H3U  H10  H  HCH3   0   0.252  115.5419  127.5084  142.9696
 H3U  H11  H  HCH3   0   0.256  116.7292  127.6022  141.6751
 H3U  H12  H  HNH1   0   0.416  119.1829  130.0869  143.7768
 H3U  H13  H  HCR6   0   0.258  120.7058  127.0210  141.1378
 H3U  H14  H  HCR6   0   0.254  121.2235  130.5008  143.6094
 H3U  H15  H  HCR6   0   0.258  123.4893  129.7419  144.1644
 H3U  H16  H  HCR6   0   0.260  124.3847  127.6521  143.2433
 H3U  H17  H  HNH2   0   0.380  123.8866  125.6049  142.0566
 H3U  H18  H  HNH2   0   0.380  122.4549  125.3604  141.2325

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
 H3U  O32  C26  double    1.219  0.020  1.219
 H3U  O4   C2   double    1.219  0.020  1.219
 H3U  O30  S21  deloc     1.471  0.020  1.471
 H3U  C26  C33  single    1.496  0.020  1.496
 H3U  C26  N19  single    1.353  0.020  1.353
 H3U  C33  C38  aromatic  1.394  0.020  1.394
 H3U  C33  C37  aromatic  1.390  0.020  1.390
 H3U  C38  C40  aromatic  1.388  0.020  1.388
 H3U  C37  C39  aromatic  1.398  0.020  1.398
 H3U  C40  C42  aromatic  1.383  0.020  1.383
 H3U  C12  C7   aromatic  1.396  0.020  1.396
 H3U  C12  C15  aromatic  1.365  0.020  1.365
 H3U  C7   C3   aromatic  1.374  0.020  1.374
 H3U  C39  C42  aromatic  1.401  0.020  1.401
 H3U  C39  N41  single    1.376  0.020  1.376
 H3U  C2   C5   single    1.494  0.020  1.494
 H3U  C2   N1   single    1.361  0.020  1.361
 H3U  C5   C9   aromatic  1.393  0.020  1.393
 H3U  C5   C8   aromatic  1.390  0.020  1.390
 H3U  C9   C14  aromatic  1.382  0.020  1.382
 H3U  C8   C13  aromatic  1.389  0.020  1.389
 H3U  C13  C20  aromatic  1.398  0.020  1.398
 H3U  C13  N19  single    1.414  0.020  1.414
 H3U  C14  C20  aromatic  1.394  0.020  1.394
 H3U  C20  C27  single    1.497  0.020  1.497
 H3U  S21  O29  deloc     1.474  0.020  1.474
 H3U  S21  C15  single    1.807  0.020  1.807
 H3U  S21  O28  deloc     1.472  0.020  1.472
 H3U  C15  C10  aromatic  1.424  0.020  1.424
 H3U  N1   C3   single    1.399  0.020  1.399
 H3U  C3   C6   aromatic  1.435  0.020  1.435
 H3U  O25  S17  deloc     1.485  0.020  1.485
 H3U  C10  C6   aromatic  1.436  0.020  1.436
 H3U  C10  C16  aromatic  1.418  0.020  1.418
 H3U  C6   C11  aromatic  1.438  0.020  1.438
 H3U  C16  C22  aromatic  1.360  0.020  1.360
 H3U  C11  S17  single    1.815  0.020  1.815
 H3U  C11  C18  aromatic  1.368  0.020  1.368
 H3U  S17  O23  deloc     1.468  0.020  1.468
 H3U  S17  O24  deloc     1.468  0.020  1.468
 H3U  C22  C18  aromatic  1.403  0.020  1.403
 H3U  C22  S31  single    1.797  0.020  1.797
 H3U  O34  S31  deloc     1.472  0.020  1.472
 H3U  S31  O35  deloc     1.471  0.020  1.471
 H3U  S31  O36  deloc     1.473  0.020  1.473
 H3U  C18  H1   single    0.930  0.020  1.080
 H3U  C16  H2   single    0.930  0.020  1.080
 H3U  C12  H3   single    0.930  0.020  1.080
 H3U  C7   H4   single    0.930  0.020  1.080
 H3U  N1   H5   single    0.860  0.020  1.020
 H3U  C8   H6   single    0.930  0.020  1.080
 H3U  C9   H7   single    0.930  0.020  1.080
 H3U  C14  H8   single    0.930  0.020  1.080
 H3U  C27  H9   single    0.970  0.020  1.090
 H3U  C27  H10  single    0.970  0.020  1.090
 H3U  C27  H11  single    0.970  0.020  1.090
 H3U  N19  H12  single    0.860  0.020  1.020
 H3U  C37  H13  single    0.930  0.020  1.080
 H3U  C38  H14  single    0.930  0.020  1.080
 H3U  C40  H15  single    0.930  0.020  1.080
 H3U  C42  H16  single    0.930  0.020  1.080
 H3U  N41  H17  single    0.890  0.020  1.040
 H3U  N41  H18  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
 H3U  C22  S31  O34  105.42  3.000
 H3U  O34  S31  O36  113.55  3.000
 H3U  C22  S31  O36  104.68  3.000
 H3U  O36  S31  O35  113.55  3.000
 H3U  O34  S31  O35  113.44  3.000
 H3U  C22  S31  O35  105.04  3.000
 H3U  C16  C22  C18  119.69  3.000
 H3U  C18  C22  S31  119.34  3.000
 H3U  C16  C22  S31  120.90  3.000
 H3U  H1   C18  C11  119.45  3.000
 H3U  H1   C18  C22  119.28  3.000
 H3U  C11  C18  C22  121.27  3.000
 H3U  C6   C11  S17  125.20  3.000
 H3U  S17  C11  C18  113.98  3.000
 H3U  C6   C11  C18  120.68  3.000
 H3U  O25  S17  O24  111.81  3.000
 H3U  O24  S17  O23  113.55  3.000
 H3U  O25  S17  O23  114.12  3.000
 H3U  O24  S17  C11  105.91  3.000
 H3U  O23  S17  C11  105.35  3.000
 H3U  O25  S17  C11  105.14  3.000
 H3U  H2   C16  C10  119.43  3.000
 H3U  H2   C16  C22  119.35  3.000
 H3U  C10  C16  C22  121.11  3.000
 H3U  C6   C10  C15  120.19  3.000
 H3U  C6   C10  C16  119.50  3.000
 H3U  C15  C10  C16  120.30  3.000
 H3U  C12  C15  S21  117.85  3.000
 H3U  S21  C15  C10  122.45  3.000
 H3U  C12  C15  C10  119.64  3.000
 H3U  O30  S21  O29  113.13  3.000
 H3U  O29  S21  O28  113.60  3.000
 H3U  O30  S21  O28  113.24  3.000
 H3U  O28  S21  C15  104.79  3.000
 H3U  O29  S21  C15  105.97  3.000
 H3U  O30  S21  C15  105.05  3.000
 H3U  H3   C12  C7   118.91  3.000
 H3U  H3   C12  C15  120.59  3.000
 H3U  C7   C12  C15  120.47  3.000
 H3U  H4   C7   C3   119.64  3.000
 H3U  H4   C7   C12  118.47  3.000
 H3U  C3   C7   C12  121.89  3.000
 H3U  C3   C6   C10  117.19  3.000
 H3U  C10  C6   C11  116.78  3.000
 H3U  C3   C6   C11  126.00  3.000
 H3U  N1   C3   C6   122.06  3.000
 H3U  C6   C3   C7   119.77  3.000
 H3U  N1   C3   C7   118.08  3.000
 H3U  H5   N1   C2   116.65  3.000
 H3U  H5   N1   C3   116.81  3.000
 H3U  C2   N1   C3   123.94  3.000
 H3U  C5   C2   O4   120.50  3.000
 H3U  C5   C2   N1   115.73  3.000
 H3U  O4   C2   N1   123.77  3.000
 H3U  C9   C5   C8   118.25  3.000
 H3U  C8   C5   C2   123.83  3.000
 H3U  C9   C5   C2   117.91  3.000
 H3U  H6   C8   C13  117.37  3.000
 H3U  H6   C8   C5   121.53  3.000
 H3U  C13  C8   C5   121.09  3.000
 H3U  H7   C9   C14  119.60  3.000
 H3U  H7   C9   C5   119.94  3.000
 H3U  C14  C9   C5   120.46  3.000
 H3U  H8   C14  C20  118.89  3.000
 H3U  H8   C14  C9   119.21  3.000
 H3U  C20  C14  C9   121.88  3.000
 H3U  C13  C20  C27  122.46  3.000
 H3U  C27  C20  C14  120.17  3.000
 H3U  C13  C20  C14  117.36  3.000
 H3U  H11  C27  H10  107.63  3.000
 H3U  H11  C27  H9   107.22  3.000
 H3U  H10  C27  H9   108.29  3.000
 H3U  H11  C27  C20  111.14  3.000
 H3U  H10  C27  C20  110.65  3.000
 H3U  H9   C27  C20  111.74  3.000
 H3U  N19  C13  C20  121.21  3.000
 H3U  N19  C13  C8   117.80  3.000
 H3U  C20  C13  C8   120.90  3.000
 H3U  H12  N19  C26  118.85  3.000
 H3U  H12  N19  C13  116.53  3.000
 H3U  C26  N19  C13  124.50  3.000
 H3U  C33  C26  O32  121.95  3.000
 H3U  C33  C26  N19  115.16  3.000
 H3U  O32  C26  N19  122.88  3.000
 H3U  C38  C33  C37  120.23  3.000
 H3U  C37  C33  C26  117.49  3.000
 H3U  C38  C33  C26  122.27  3.000
 H3U  H13  C37  C39  119.32  3.000
 H3U  H13  C37  C33  119.67  3.000
 H3U  C39  C37  C33  121.00  3.000
 H3U  H14  C38  C40  119.30  3.000
 H3U  H14  C38  C33  121.75  3.000
 H3U  C40  C38  C33  118.92  3.000
 H3U  H15  C40  C42  119.28  3.000
 H3U  H15  C40  C38  119.63  3.000
 H3U  C42  C40  C38  121.09  3.000
 H3U  H16  C42  C39  119.58  3.000
 H3U  H16  C42  C40  119.91  3.000
 H3U  C39  C42  C40  120.52  3.000
 H3U  N41  C39  C42  120.83  3.000
 H3U  N41  C39  C37  120.90  3.000
 H3U  C42  C39  C37  118.21  3.000
 H3U  H18  N41  H17  111.97  3.000
 H3U  H18  N41  C39  115.99  3.000
 H3U  H17  N41  C39  115.85  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
 H3U  CONST_01  C15  C10  C16  C22   180.00   0.0  0
 H3U  CONST_02  C6   C10  C16  C22     0.00   0.0  0
 H3U  CONST_03  C6   C11  C18  C22     0.00   0.0  0
 H3U  CONST_04  C3   C6   C11  C18   180.00   0.0  0
 H3U  CONST_05  C10  C6   C11  C18     0.00   0.0  0
 H3U  CONST_06  C10  C16  C22  C18     0.00   0.0  0
 H3U  CONST_07  C7   C3   C6   C11   180.00   0.0  0
 H3U  CONST_08  C15  C10  C6   C11   180.00   0.0  0
 H3U  CONST_09  C16  C10  C6   C11     0.00   0.0  0
 H3U  CONST_10  C16  C22  C18  C11     0.00   0.0  0
 H3U  CONST_11  C12  C15  C10  C16   180.00   0.0  0
 H3U  CONST_12  C3   C6   C10  C16   180.00   0.0  0
 H3U  CONST_13  C7   C12  C15  C10     0.00   0.0  0
 H3U  CONST_14  C7   C3   C6   C10     0.00   0.0  0
 H3U  CONST_15  C3   C7   C12  C15     0.00   0.0  0
 H3U  CONST_16  C3   C6   C10  C15     0.00   0.0  0
 H3U  CONST_17  C6   C3   C7   C12     0.00   0.0  0
 H3U  CONST_18  C6   C10  C15  C12     0.00   0.0  0
 H3U  CONST_19  C20  C14  C9   C5      0.00   0.0  0
 H3U  CONST_20  C20  C13  C8   C5      0.00   0.0  0
 H3U  CONST_21  C14  C9   C5   C8      0.00   0.0  0
 H3U  CONST_22  C14  C20  C13  C8      0.00   0.0  0
 H3U  CONST_23  C13  C8   C5   C9      0.00   0.0  0
 H3U  CONST_24  C13  C20  C14  C9      0.00   0.0  0
 H3U  CONST_25  C42  C40  C38  C33     0.00   0.0  0
 H3U  CONST_26  C42  C39  C37  C33     0.00   0.0  0
 H3U  CONST_27  C40  C38  C33  C37     0.00   0.0  0
 H3U  CONST_28  C40  C42  C39  C37     0.00   0.0  0
 H3U  CONST_29  C39  C37  C33  C38     0.00   0.0  0
 H3U  CONST_30  C39  C42  C40  C38     0.00   0.0  0
 H3U  CONST_31  C10  C16  C22  S31   180.00   0.0  0
 H3U  CONST_32  C11  C18  C22  S31   180.00   0.0  0
 H3U  CONST_33  S17  C11  C18  C22   180.00   0.0  0
 H3U  CONST_34  N1   C3   C6   C11     0.00   0.0  0
 H3U  CONST_36  C10  C6   C11  S17   180.00   0.0  0
 H3U  CONST_37  S21  C15  C10  C16     0.00   0.0  0
 H3U  CONST_38  N1   C3   C6   C10   180.00   0.0  0
 H3U  CONST_39  C7   C12  C15  S21   180.00   0.0  0
 H3U  CONST_40  C6   C10  C15  S21   180.00   0.0  0
 H3U  CONST_41  N1   C3   C7   C12   180.00   0.0  0
 H3U  CONST_42  C14  C9   C5   C2    180.00   0.0  0
 H3U  CONST_43  C13  C8   C5   C2    180.00   0.0  0
 H3U  CONST_44  N19  C13  C8   C5    180.00   0.0  0
 H3U  CONST_45  C27  C20  C13  C8    180.00   0.0  0
 H3U  CONST_46  C27  C20  C14  C9    180.00   0.0  0
 H3U  CONST_47  N19  C13  C20  C14   180.00   0.0  0
 H3U  CONST_48  C40  C38  C33  C26   180.00   0.0  0
 H3U  CONST_49  C39  C37  C33  C26   180.00   0.0  0
 H3U  CONST_50  N41  C39  C37  C33   180.00   0.0  0
 H3U  CONST_51  N41  C39  C42  C40   180.00   0.0  0
 H3U  CONST_52  H2   C16  C22  C18   180.00   0.0  0
 H3U  CONST_53  H1   C18  C22  C16   180.00   0.0  0
 H3U  CONST_54  H3   C12  C15  C10   180.00   0.0  0
 H3U  CONST_55  H4   C7   C12  C15   180.00   0.0  0
 H3U  CONST_56  H8   C14  C9   C5    180.00   0.0  0
 H3U  CONST_57  H7   C9   C5   C8    180.00   0.0  0
 H3U  CONST_58  H6   C8   C5   C9    180.00   0.0  0
 H3U  CONST_59  H15  C40  C38  C33   180.00   0.0  0
 H3U  CONST_60  H14  C38  C33  C37   180.00   0.0  0
 H3U  CONST_61  H16  C42  C39  C37   180.00   0.0  0
 H3U  CONST_62  H13  C37  C33  C38   180.00   0.0  0
 H3U  CONST_63  C5   C2   N1   C3    180.00   0.0  0
 H3U  CONST_64  C33  C26  N19  C13   180.00   0.0  0
 H3U  CONST_73  O4   C2   N1   C3      0.00   0.0  0
 H3U  CONST_74  O32  C26  N19  C13     0.00   0.0  0
 H3U  Var_01    C16  C22  S31  O35    88.97  30.0  3
 H3U  Var_02    O25  S17  C11  C18  -112.12  30.0  2
 H3U  Var_03    O30  S21  C15  C10  -175.33  30.0  3
 H3U  Var_04    C9   C5   C2   N1    165.08  30.0  2
 H3U  Var_05    C38  C33  C26  N19   -31.90  30.0  2
 H3U  Var_06    H9   C27  C20  C14  -142.52  30.0  2

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
 H3U  plan-1  C2   0.020
 H3U  plan-1  C5   0.020
 H3U  plan-1  C8   0.020
 H3U  plan-1  C9   0.020
 H3U  plan-1  C14  0.020
 H3U  plan-1  C20  0.020
 H3U  plan-1  C27  0.020
 H3U  plan-1  C13  0.020
 H3U  plan-1  N19  0.020
 H3U  plan-1  H6   0.020
 H3U  plan-1  H7   0.020
 H3U  plan-1  H8   0.020
 H3U  plan-2  C26  0.020
 H3U  plan-2  C33  0.020
 H3U  plan-2  C37  0.020
 H3U  plan-2  C38  0.020
 H3U  plan-2  C40  0.020
 H3U  plan-2  C42  0.020
 H3U  plan-2  C39  0.020
 H3U  plan-2  N41  0.020
 H3U  plan-2  H13  0.020
 H3U  plan-2  H14  0.020
 H3U  plan-2  H15  0.020
 H3U  plan-2  H16  0.020
 H3U  plan-3  S31  0.020
 H3U  plan-3  C22  0.020
 H3U  plan-3  C18  0.020
 H3U  plan-3  C11  0.020
 H3U  plan-3  S17  0.020
 H3U  plan-3  C16  0.020
 H3U  plan-3  C10  0.020
 H3U  plan-3  C15  0.020
 H3U  plan-3  S21  0.020
 H3U  plan-3  C12  0.020
 H3U  plan-3  C7   0.020
 H3U  plan-3  C6   0.020
 H3U  plan-3  C3   0.020
 H3U  plan-3  N1   0.020
 H3U  plan-3  H1   0.020
 H3U  plan-3  H2   0.020
 H3U  plan-3  H3   0.020
 H3U  plan-3  H4   0.020
 H3U  plan-4  C3   0.020
 H3U  plan-4  N1   0.020
 H3U  plan-4  C2   0.020
 H3U  plan-4  O4   0.020
 H3U  plan-4  C5   0.020
 H3U  plan-4  H5   0.020
 H3U  plan-5  C13  0.020
 H3U  plan-5  N19  0.020
 H3U  plan-5  C26  0.020
 H3U  plan-5  O32  0.020
 H3U  plan-5  C33  0.020
 H3U  plan-5  H12  0.020
 H3U  plan-6  C39  0.020
 H3U  plan-6  N41  0.020
 H3U  plan-6  H17  0.020
 H3U  plan-6  H18  0.020

