# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 21:16:51 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc(nn1)N(Cc2cn(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Cc4cn(nn4)c5ccccc5
#
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
 3T7  3T7  2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole  ligand  63  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3T7
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
 3T7  O01  O  OS    0  -0.641  -7.3627  -2.1080  -1.0192
 3T7  S02  S  S     0   1.385  -6.5864  -0.9069  -0.7887
 3T7  C03  C  CR5   0  -0.176  -5.0410  -1.3589  -0.0670
 3T7  N04  N  N     0  -0.167  -4.3619  -2.3900  -0.4111
 3T7  N05  N  N     0  -0.328  -3.2331  -2.5453   0.2816
 3T7  C06  C  CR5   0   0.370  -3.0655  -1.6090   1.1901
 3T7  N07  N  NT    0  -0.464  -2.0351  -1.5628   2.0422
 3T7  C08  C  CH2   0  -0.437  -1.8476  -0.4419   2.9376
 3T7  C09  C  CR5   0   0.172  -1.0704   0.6817   2.3296
 3T7  C10  C  CR15  0  -0.082  -1.0600   1.1573   1.0456
 3T7  N11  N  NR5   0  -0.375  -0.1597   2.1582   1.0776
 3T7  C12  C  CR6   0   0.364   0.2676   2.9847   0.0130
 3T7  C13  C  CR16  0  -0.288   1.6092   3.3261  -0.0808
 3T7  C14  C  CR16  0  -0.265   2.0206   4.1465  -1.1203
 3T7  C15  C  CR16  0  -0.246   1.1081   4.6004  -2.0640
 3T7  C16  C  CR16  0  -0.252  -0.2286   4.2391  -1.9629
 3T7  C17  C  CR16  0  -0.294  -0.6583   3.4356  -0.9170
 3T7  N18  N  N     0  -0.096   0.3480   2.2999   2.2937
 3T7  N19  N  N     0  -0.302  -0.1935   1.4129   3.0499
 3T7  C20  C  CH2   0  -0.412  -0.9528  -2.5294   1.9276
 3T7  C21  C  CR5   0   0.153   0.2039  -2.0185   1.1365
 3T7  C22  C  CR15  0  -0.054   1.5041  -1.8384   1.5200
 3T7  N23  N  NR5   0  -0.318   2.1131  -1.3796   0.4113
 3T7  C24  C  CH1   0   0.230   3.5157  -1.1061   0.2191
 3T7  C25  C  CH1   0  -0.034   4.0416  -1.7771  -1.0532
 3T7  C26  C  CH1   0  -0.004   5.5235  -1.4481  -1.1671
 3T7  C27  C  CH1   0   0.036   5.7342   0.0614  -1.1212
 3T7  C28  C  CH1   0  -0.021   5.0688   0.6377   0.1311
 3T7  C29  C  CH2   0  -0.165   5.1543   2.1474   0.1634
 3T7  O30  O  OH1   0  -0.663   4.6402   2.6107   1.3894
 3T7  O31  O  O2    0  -0.470   3.6972   0.2753   0.1595
 3T7  O32  O  OH1   0  -0.670   7.0998   0.3850  -1.0700
 3T7  O33  O  OH1   0  -0.669   6.0731  -1.9168  -2.3716
 3T7  O34  O  OH1   0  -0.662   3.9013  -3.1711  -0.9852
 3T7  N35  N  N     0  -0.093   1.2506  -1.2748  -0.5901
 3T7  N36  N  N     0  -0.286   0.1026  -1.6588  -0.1643
 3T7  S37  S  S2    0   0.231  -4.3466  -0.4290   1.2124
 3T7  N38  N  NC2   0  -0.884  -6.1407  -0.3419  -2.2569
 3T7  O39  O  OS    0  -0.642  -7.0793   0.1390   0.0905
 3T7  H1   H  HCH2  0   0.298  -2.8210  -0.0954   3.2986
 3T7  H2   H  HCH2  0   0.310  -1.3213  -0.7963   3.8248
 3T7  H3   H  HCR5  0   0.317  -1.5609   0.8531   0.1427
 3T7  H4   H  HCR6  0   0.289   2.3204   2.9468   0.6405
 3T7  H5   H  HCR6  0   0.264   3.0633   4.4242  -1.2001
 3T7  H6   H  HCR6  0   0.267   1.4381   5.2327  -2.8774
 3T7  H7   H  HCR6  0   0.270  -0.9454   4.5923  -2.6919
 3T7  H8   H  HCR6  0   0.283  -1.7052   3.1769  -0.8242
 3T7  H9   H  HCH2  0   0.296  -0.6243  -2.7841   2.9353
 3T7  H10  H  HCH2  0   0.302  -1.3491  -3.4388   1.4789
 3T7  H11  H  HCR5  0   0.322   2.0171  -2.0006   2.4528
 3T7  H12  H  HCH1  0   0.253   4.0297  -1.5359   1.0899
 3T7  H13  H  HCH1  0   0.250   3.5167  -1.3555  -1.9197
 3T7  H14  H  HCH1  0   0.221   6.0418  -1.8883  -0.2992
 3T7  H15  H  HCH1  0   0.219   5.2511   0.5067  -2.0058
 3T7  H16  H  HCH1  0   0.234   5.5793   0.2275   1.0179
 3T7  H17  H  HCH2  0   0.232   6.2022   2.4360   0.0343
 3T7  H18  H  HCH2  0   0.201   4.5990   2.5507  -0.6943
 3T7  H19  H  HOH1  0   0.460   4.7735   3.5621   1.4288
 3T7  H20  H  HOH1  0   0.457   7.5295   0.0071  -1.8446
 3T7  H21  H  HOH1  0   0.458   6.0758  -2.8791  -2.3541
 3T7  H22  H  HOH1  0   0.461   3.0389  -3.4219  -1.3295
 3T7  H23  H  HNC2  0   0.432  -6.8121  -0.5572  -2.9861
 3T7  H24  H  HNC2  0   0.427  -5.8668   0.6338  -2.2648

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
 3T7  O33  C26  single    1.404  0.020  1.404
 3T7  C26  C27  single    1.525  0.020  1.525
 3T7  C26  C25  single    1.522  0.020  1.522
 3T7  O34  C25  single    1.403  0.020  1.403
 3T7  O32  C27  single    1.404  0.020  1.404
 3T7  C27  C28  single    1.531  0.020  1.531
 3T7  C25  C24  single    1.532  0.020  1.532
 3T7  O30  C29  single    1.408  0.020  1.408
 3T7  C28  C29  single    1.513  0.020  1.513
 3T7  C28  O31  single    1.419  0.020  1.419
 3T7  C24  O31  single    1.395  0.020  1.395
 3T7  C24  N23  single    1.442  0.020  1.442
 3T7  N35  N23  aromatic  1.326  0.020  1.326
 3T7  N35  N36  aromatic  1.283  0.020  1.283
 3T7  N23  C22  aromatic  1.346  0.020  1.346
 3T7  N36  C21  aromatic  1.353  0.020  1.353
 3T7  C22  C21  aromatic  1.367  0.020  1.367
 3T7  C21  C20  single    1.492  0.020  1.492
 3T7  C08  C09  single    1.495  0.020  1.495
 3T7  C08  N07  single    1.447  0.020  1.447
 3T7  C10  C09  aromatic  1.369  0.020  1.369
 3T7  C10  N11  aromatic  1.347  0.020  1.347
 3T7  C09  N19  aromatic  1.350  0.020  1.350
 3T7  C17  C16  aromatic  1.387  0.020  1.387
 3T7  C17  C12  aromatic  1.388  0.020  1.388
 3T7  N07  C20  single    1.456  0.020  1.456
 3T7  N07  C06  single    1.338  0.020  1.338
 3T7  C16  C15  aromatic  1.388  0.020  1.388
 3T7  N11  C12  single    1.414  0.020  1.414
 3T7  N11  N18  aromatic  1.325  0.020  1.325
 3T7  C12  C13  aromatic  1.388  0.020  1.388
 3T7  C15  C14  aromatic  1.389  0.020  1.389
 3T7  C06  N05  aromatic  1.315  0.020  1.315
 3T7  C06  S37  aromatic  1.742  0.020  1.742
 3T7  N19  N18  aromatic  1.285  0.020  1.285
 3T7  N05  N04  aromatic  1.333  0.020  1.333
 3T7  C13  C14  aromatic  1.387  0.020  1.387
 3T7  S37  C03  aromatic  1.727  0.020  1.727
 3T7  N04  C03  aromatic  1.282  0.020  1.282
 3T7  C03  S02  single    1.764  0.020  1.764
 3T7  N38  S02  single    1.635  0.020  1.635
 3T7  O39  S02  double    1.453  0.020  1.453
 3T7  S02  O01  double    1.449  0.020  1.449
 3T7  C08  H1   single    0.970  0.020  1.090
 3T7  C08  H2   single    0.970  0.020  1.090
 3T7  C10  H3   single    0.930  0.020  1.080
 3T7  C13  H4   single    0.930  0.020  1.080
 3T7  C14  H5   single    0.930  0.020  1.080
 3T7  C15  H6   single    0.930  0.020  1.080
 3T7  C16  H7   single    0.930  0.020  1.080
 3T7  C17  H8   single    0.930  0.020  1.080
 3T7  C20  H9   single    0.970  0.020  1.090
 3T7  C20  H10  single    0.970  0.020  1.090
 3T7  C22  H11  single    0.930  0.020  1.080
 3T7  C24  H12  single    0.970  0.020  1.090
 3T7  C25  H13  single    0.970  0.020  1.090
 3T7  C26  H14  single    0.970  0.020  1.090
 3T7  C27  H15  single    0.970  0.020  1.090
 3T7  C28  H16  single    0.970  0.020  1.090
 3T7  C29  H17  single    0.970  0.020  1.090
 3T7  C29  H18  single    0.970  0.020  1.090
 3T7  O30  H19  single    0.850  0.020  0.980
 3T7  O32  H20  single    0.850  0.020  0.980
 3T7  O33  H21  single    0.850  0.020  0.980
 3T7  O34  H22  single    0.850  0.020  0.980
 3T7  N38  H23  single    0.890  0.020  1.040
 3T7  N38  H24  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
 3T7  O39  S02  N38  112.78  3.000
 3T7  O39  S02  C03  103.54  3.000
 3T7  N38  S02  C03  102.54  3.000
 3T7  O39  S02  O01  120.76  3.000
 3T7  N38  S02  O01  106.84  3.000
 3T7  C03  S02  O01  108.78  3.000
 3T7  S37  C03  N04  114.76  3.000
 3T7  N04  C03  S02  124.08  3.000
 3T7  S37  C03  S02  121.14  3.000
 3T7  N05  N04  C03  113.75  3.000
 3T7  C06  N05  N04  112.57  3.000
 3T7  S37  C06  N07  122.34  3.000
 3T7  S37  C06  N05  113.41  3.000
 3T7  N07  C06  N05  124.24  3.000
 3T7  C20  N07  C08  117.83  3.000
 3T7  C20  N07  C06  119.98  3.000
 3T7  C08  N07  C06  121.38  3.000
 3T7  H2   C08  H1   105.29  3.000
 3T7  H2   C08  C09  108.91  3.000
 3T7  H1   C08  C09  111.00  3.000
 3T7  H2   C08  N07  108.31  3.000
 3T7  H1   C08  N07  109.52  3.000
 3T7  C09  C08  N07  113.44  3.000
 3T7  N19  C09  C10  107.90  3.000
 3T7  N19  C09  C08  121.84  3.000
 3T7  C10  C09  C08  130.26  3.000
 3T7  H3   C10  N11  122.76  3.000
 3T7  H3   C10  C09  133.22  3.000
 3T7  N11  C10  C09  103.94  3.000
 3T7  N18  N11  C12  120.84  3.000
 3T7  N18  N11  C10  110.94  3.000
 3T7  C12  N11  C10  128.22  3.000
 3T7  C17  C12  C13  121.32  3.000
 3T7  C13  C12  N11  119.14  3.000
 3T7  C17  C12  N11  119.54  3.000
 3T7  H4   C13  C14  120.82  3.000
 3T7  H4   C13  C12  120.29  3.000
 3T7  C14  C13  C12  118.89  3.000
 3T7  H5   C14  C15  119.94  3.000
 3T7  H5   C14  C13  119.54  3.000
 3T7  C15  C14  C13  120.51  3.000
 3T7  H6   C15  C16  120.04  3.000
 3T7  H6   C15  C14  120.09  3.000
 3T7  C16  C15  C14  119.87  3.000
 3T7  H7   C16  C17  119.48  3.000
 3T7  H7   C16  C15  120.26  3.000
 3T7  C17  C16  C15  120.26  3.000
 3T7  H8   C17  C16  120.18  3.000
 3T7  H8   C17  C12  120.68  3.000
 3T7  C16  C17  C12  119.14  3.000
 3T7  N19  N18  N11  107.74  3.000
 3T7  N18  N19  C09  109.49  3.000
 3T7  H10  C20  H9   107.19  3.000
 3T7  H10  C20  C21  110.48  3.000
 3T7  H9   C20  C21  109.67  3.000
 3T7  H10  C20  N07  108.45  3.000
 3T7  H9   C20  N07  107.84  3.000
 3T7  C21  C20  N07  113.01  3.000
 3T7  N36  C21  C22  107.81  3.000
 3T7  C22  C21  C20  129.32  3.000
 3T7  N36  C21  C20  122.87  3.000
 3T7  H11  C22  N23  123.33  3.000
 3T7  H11  C22  C21  132.54  3.000
 3T7  N23  C22  C21  104.13  3.000
 3T7  N35  N23  C24  121.14  3.000
 3T7  N35  N23  C22  110.79  3.000
 3T7  C24  N23  C22  127.93  3.000
 3T7  H12  C24  O31  111.13  3.000
 3T7  H12  C24  C25  109.05  3.000
 3T7  O31  C24  C25  110.72  3.000
 3T7  H12  C24  N23  105.98  3.000
 3T7  O31  C24  N23  108.68  3.000
 3T7  C25  C24  N23  111.20  3.000
 3T7  H13  C25  O34  111.86  3.000
 3T7  H13  C25  C26  108.88  3.000
 3T7  O34  C25  C26  108.41  3.000
 3T7  H13  C25  C24  108.87  3.000
 3T7  O34  C25  C24  111.15  3.000
 3T7  C26  C25  C24  107.56  3.000
 3T7  H14  C26  O33  110.97  3.000
 3T7  H14  C26  C27  107.85  3.000
 3T7  O33  C26  C27  107.58  3.000
 3T7  H14  C26  C25  108.21  3.000
 3T7  C27  C26  C25  110.26  3.000
 3T7  O33  C26  C25  111.90  3.000
 3T7  H15  C27  O32  111.25  3.000
 3T7  H15  C27  C28  108.30  3.000
 3T7  O32  C27  C28  107.83  3.000
 3T7  H15  C27  C26  108.38  3.000
 3T7  C28  C27  C26  109.71  3.000
 3T7  O32  C27  C26  111.32  3.000
 3T7  H16  C28  O31  109.67  3.000
 3T7  H16  C28  C29  109.15  3.000
 3T7  O31  C28  C29  108.01  3.000
 3T7  H16  C28  C27  108.46  3.000
 3T7  O31  C28  C27  109.90  3.000
 3T7  C29  C28  C27  111.63  3.000
 3T7  H18  C29  H17  107.17  3.000
 3T7  H18  C29  O30  112.00  3.000
 3T7  H17  C29  O30  111.44  3.000
 3T7  H18  C29  C28  108.74  3.000
 3T7  H17  C29  C28  108.35  3.000
 3T7  O30  C29  C28  109.05  3.000
 3T7  H19  O30  C29  108.10  3.000
 3T7  C28  O31  C24  112.31  3.000
 3T7  H20  O32  C27  108.31  3.000
 3T7  H21  O33  C26  108.61  3.000
 3T7  H22  O34  C25  109.35  3.000
 3T7  N36  N35  N23  107.92  3.000
 3T7  N35  N36  C21  109.36  3.000
 3T7  C06  S37  C03   85.50  3.000
 3T7  H24  N38  H23  112.19  3.000
 3T7  H24  N38  S02  114.41  3.000
 3T7  H23  N38  S02  113.06  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
 3T7  CONST_01  N05  C06  S37  C03     0.00   0.0  0
 3T7  CONST_02  C06  N05  N04  C03     0.00   0.0  0
 3T7  CONST_03  S37  C06  N05  N04     0.00   0.0  0
 3T7  CONST_04  C06  S37  C03  N04     0.00   0.0  0
 3T7  CONST_05  S37  C03  N04  N05     0.00   0.0  0
 3T7  CONST_06  C12  N11  C10  C09   180.00   0.0  0
 3T7  CONST_07  N18  N11  C10  C09     0.00   0.0  0
 3T7  CONST_08  N11  N18  N19  C09     0.00   0.0  0
 3T7  CONST_09  N18  N19  C09  C10     0.00   0.0  0
 3T7  CONST_12  N19  N18  N11  C10     0.00   0.0  0
 3T7  CONST_13  N19  C09  C10  N11     0.00   0.0  0
 3T7  CONST_14  C16  C17  C12  N11   180.00   0.0  0
 3T7  CONST_15  C14  C13  C12  N11   180.00   0.0  0
 3T7  CONST_16  C15  C16  C17  C12     0.00   0.0  0
 3T7  CONST_17  N19  N18  N11  C12   180.00   0.0  0
 3T7  CONST_18  C15  C14  C13  C12     0.00   0.0  0
 3T7  CONST_19  C16  C17  C12  C13     0.00   0.0  0
 3T7  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 3T7  CONST_22  C17  C16  C15  C14     0.00   0.0  0
 3T7  CONST_23  C17  C12  C13  C14     0.00   0.0  0
 3T7  CONST_25  N23  N35  N36  C21     0.00   0.0  0
 3T7  CONST_26  N35  N23  C22  C21     0.00   0.0  0
 3T7  CONST_27  N36  N35  N23  C22     0.00   0.0  0
 3T7  CONST_28  N35  N36  C21  C22     0.00   0.0  0
 3T7  CONST_29  N36  C21  C22  N23     0.00   0.0  0
 3T7  CONST_30  C24  N23  C22  C21   180.00   0.0  0
 3T7  CONST_31  N36  N35  N23  C24   180.00   0.0  0
 3T7  CONST_32  C06  S37  C03  S02   180.00   0.0  0
 3T7  CONST_33  N05  N04  C03  S02   180.00   0.0  0
 3T7  CONST_34  N07  C06  S37  C03   180.00   0.0  0
 3T7  CONST_35  N07  C06  N05  N04   180.00   0.0  0
 3T7  CONST_36  N11  C10  C09  C08   180.00   0.0  0
 3T7  CONST_37  N18  N19  C09  C08   180.00   0.0  0
 3T7  CONST_38  N35  N36  C21  C20   180.00   0.0  0
 3T7  CONST_39  N23  C22  C21  C20   180.00   0.0  0
 3T7  CONST_40  H8   C17  C12  N11     0.00   0.0  0
 3T7  CONST_41  H4   C13  C12  N11     0.00   0.0  0
 3T7  CONST_42  H7   C16  C17  C12   180.00   0.0  0
 3T7  CONST_43  H3   C10  N11  C12     0.00   0.0  0
 3T7  CONST_44  H5   C14  C13  C12   180.00   0.0  0
 3T7  CONST_45  H6   C15  C14  C13   180.00   0.0  0
 3T7  CONST_46  H11  C22  N23  C24     0.00   0.0  0
 3T7  CONST_47  C08  N07  C06  N05   180.00   0.0  0
 3T7  CONST_48  C20  N07  C06  N05     0.00   0.0  0
 3T7  CONST_49  S37  C06  N07  C08     0.00   0.0  0
 3T7  CONST_50  S37  C06  N07  C20   180.00   0.0  0
 3T7  Var_01    S37  C03  S02  O01  -139.17  30.0  1
 3T7  Var_02    C09  C08  N07  C06   -87.08  30.0  1
 3T7  Var_03    C21  C20  N07  C06    95.47  30.0  3
 3T7  Var_04    C10  C09  C08  N07    35.88  30.0  2
 3T7  Var_05    N36  C21  C20  N07   -61.52  30.0  2
 3T7  Var_06    H23  N38  S02  C03   144.85  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
 3T7  chir_01  C24  C25  O31  N23  negativ
 3T7  chir_02  C25  O34  C24  C26  negativ
 3T7  chir_03  C26  O33  C25  C27  positiv
 3T7  chir_04  C27  O32  C28  C26  positiv
 3T7  chir_05  C28  O31  C27  C29  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
 3T7  plan-1  S02  0.020
 3T7  plan-1  C03  0.020
 3T7  plan-1  N04  0.020
 3T7  plan-1  N05  0.020
 3T7  plan-1  C06  0.020
 3T7  plan-1  N07  0.020
 3T7  plan-1  S37  0.020
 3T7  plan-2  C08  0.020
 3T7  plan-2  C09  0.020
 3T7  plan-2  C10  0.020
 3T7  plan-2  N11  0.020
 3T7  plan-2  C12  0.020
 3T7  plan-2  N18  0.020
 3T7  plan-2  N19  0.020
 3T7  plan-2  H3   0.020
 3T7  plan-3  C20  0.020
 3T7  plan-3  C21  0.020
 3T7  plan-3  C22  0.020
 3T7  plan-3  N23  0.020
 3T7  plan-3  C24  0.020
 3T7  plan-3  N35  0.020
 3T7  plan-3  N36  0.020
 3T7  plan-3  H11  0.020
 3T7  plan-4  N11  0.020
 3T7  plan-4  C12  0.020
 3T7  plan-4  C13  0.020
 3T7  plan-4  C14  0.020
 3T7  plan-4  C15  0.020
 3T7  plan-4  C16  0.020
 3T7  plan-4  C17  0.020
 3T7  plan-4  H4   0.020
 3T7  plan-4  H5   0.020
 3T7  plan-4  H6   0.020
 3T7  plan-4  H7   0.020
 3T7  plan-4  H8   0.020
 3T7  plan-5  C06  0.020
 3T7  plan-5  N07  0.020
 3T7  plan-5  C08  0.020
 3T7  plan-5  C20  0.020

