# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 07:58:27 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CC[C@H](C4)[S](=O)(=O)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
 7GT  7GT  {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone  ligand  64  34  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7GT
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
 7GT  C33  C  CR16  0  -0.243  -7.2839   2.3685  -1.5051
 7GT  C34  C  CR16  0  -0.233  -6.3646   1.3388  -1.6402
 7GT  C32  C  CR16  0  -0.233  -8.2112   2.3444  -0.4717
 7GT  C4   C  CH2   0  -0.324   0.5337   0.0206   2.4656
 7GT  C7   C  CH1   0  -0.068   2.9215   0.0256   0.8780
 7GT  C6   C  CH2   0  -0.295   1.9709  -1.1743   0.9289
 7GT  C13  C  CR15  0  -0.017   8.0720  -0.6670  -1.9378
 7GT  N5   N  NT    0  -0.502   0.6308  -0.6783   1.1874
 7GT  C19  C  C     0   0.725  -0.4175  -1.4127   0.6871
 7GT  C2   C  CH1   0  -0.251   2.9062   0.8517   2.1733
 7GT  C3   C  CH2   0  -0.437   1.4532   1.2285   2.4762
 7GT  N8   N  NT    0  -0.492   4.2622  -0.3636   0.4485
 7GT  C10  C  CR6   0   0.505   4.9617   0.4552  -0.3676
 7GT  C11  C  CR56  0  -0.079   6.1844   0.1010  -0.9955
 7GT  C12  C  CR15  0  -0.439   7.0514  -1.0362  -1.1148
 7GT  N14  N  NR15  0  -0.656   7.8888   0.6300  -2.3394
 7GT  C15  C  CR56  0   0.468   6.7521   1.1136  -1.7916
 7GT  N16  N  N     0  -0.455   6.2552   2.3352  -2.0029
 7GT  C17  C  CR16  0   0.035   5.1118   2.5236  -1.3802
 7GT  N18  N  N     0  -0.498   4.4583   1.6745  -0.5970
 7GT  O20  O  O     0  -0.523  -0.2741  -2.5281   0.2000
 7GT  N21  N  NT    0  -0.511  -1.6438  -0.8182   0.7398
 7GT  C22  C  CH2   0  -0.285  -1.8798   0.6234   0.6603
 7GT  C23  C  CH2   0  -0.461  -3.1448   0.7363  -0.1816
 7GT  C24  C  CH1   0  -0.494  -3.8928  -0.5199   0.2395
 7GT  C25  C  CH2   0  -0.215  -2.7990  -1.5860   0.2964
 7GT  S26  S  S     0   1.223  -5.2082  -1.0162  -0.8717
 7GT  O27  O  OS    0  -0.659  -4.6936  -1.0279  -2.2402
 7GT  O28  O  OS    0  -0.664  -5.7950  -2.2415  -0.3319
 7GT  C29  C  CR6   0  -0.167  -6.3912   0.2938  -0.7266
 7GT  C30  C  CR16  0  -0.229  -7.3161   0.2531   0.3094
 7GT  C31  C  CR16  0  -0.243  -8.2282   1.2898   0.4327
 7GT  H1   H  HCR6  0   0.276  -7.2759   3.1881  -2.2105
 7GT  H2   H  HCR6  0   0.287  -5.6474   1.3556  -2.4495
 7GT  H3   H  HCR6  0   0.275  -8.9265   3.1498  -0.3716
 7GT  H4   H  HCH2  0   0.267  -0.4887   0.3266   2.6658
 7GT  H5   H  HCH2  0   0.244   0.8016  -0.6750   3.2719
 7GT  H6   H  HCH1  0   0.261   2.5250   0.6722   0.0948
 7GT  H7   H  HCH2  0   0.268   1.9917  -1.6853  -0.0324
 7GT  H8   H  HCH2  0   0.226   2.2509  -1.9086   1.6927
 7GT  H9   H  HCH3  0   0.270   4.3026  -1.9647   1.7784
 7GT  H10  H  HCH3  0   0.250   4.7805  -2.4007   0.1455
 7GT  H11  H  HCH3  0   0.259   5.8732  -1.4818   1.2012
 7GT  H16  H  HCH1  0   0.244   3.4562   1.7724   1.9604
 7GT  H17  H  HCH2  0   0.237   1.0941   1.9485   1.7345
 7GT  H18  H  HCH2  0   0.239   1.3883   1.7207   3.4493
 7GT  H19  H  HCR5  0   0.257   6.9509  -2.0094  -0.6672
 7GT  H20  H  HNR5  0   0.411   8.4933   1.1433  -2.9603
 7GT  H21  H  HCR6  0   0.241   4.6417   3.4930  -1.5148
 7GT  H22  H  HCH2  0   0.248  -2.0534   1.0573   1.6483
 7GT  H23  H  HCH2  0   0.266  -1.0308   1.1386   0.2108
 7GT  H24  H  HCH2  0   0.279  -3.6915   1.6556   0.0191
 7GT  H25  H  HCH2  0   0.266  -2.8994   0.6973  -1.2441
 7GT  H26  H  HCH1  0   0.333  -4.3616  -0.3869   1.2185
 7GT  H27  H  HCH2  0   0.247  -2.6280  -2.0284  -0.6896
 7GT  H28  H  HCH2  0   0.271  -3.0418  -2.3887   0.9916
 7GT  H29  H  HCR6  0   0.287  -7.3328  -0.5709   1.0101
 7GT  H30  H  HCR6  0   0.276  -8.9539   1.2711   1.2342
 7GT  C1   C  CH3   0  -0.683   3.5798   0.1753   3.3640
 7GT  C9   C  CH3   0  -0.569   4.8351  -1.6141   0.9014
 7GT  H12  H  HCR5  0   0.285   8.9237  -1.2330  -2.2762
 7GT  H13  H  HCH3  0   0.239   4.6313  -0.0340   3.1667
 7GT  H14  H  HCH3  0   0.239   3.5458   0.8350   4.2328
 7GT  H15  H  HCH3  0   0.221   3.1015  -0.7626   3.6525

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
 7GT  C17  N16  aromatic  1.316  0.020  1.316
 7GT  C17  N18  aromatic  1.327  0.020  1.327
 7GT  N16  C15  aromatic  1.336  0.020  1.336
 7GT  N18  C10  aromatic  1.339  0.020  1.339
 7GT  C15  N14  aromatic  1.351  0.020  1.351
 7GT  C15  C11  aromatic  1.408  0.020  1.408
 7GT  N14  C13  aromatic  1.370  0.020  1.370
 7GT  C10  C11  aromatic  1.419  0.020  1.419
 7GT  C10  N8   single    1.351  0.020  1.351
 7GT  C11  C12  aromatic  1.435  0.020  1.435
 7GT  C13  C12  aromatic  1.362  0.020  1.362
 7GT  C9   N8   single    1.448  0.020  1.448
 7GT  N8   C7   single    1.461  0.020  1.461
 7GT  C7   C6   single    1.532  0.020  1.532
 7GT  C7   C2   single    1.536  0.020  1.536
 7GT  C6   N5   single    1.452  0.020  1.452
 7GT  C2   C1   single    1.526  0.020  1.526
 7GT  C2   C3   single    1.531  0.020  1.531
 7GT  N5   C19  single    1.374  0.020  1.374
 7GT  N5   C4   single    1.460  0.020  1.460
 7GT  O20  C19  double    1.226  0.020  1.226
 7GT  O27  S26  double    1.462  0.020  1.462
 7GT  C19  N21  single    1.364  0.020  1.364
 7GT  C3   C4   single    1.518  0.020  1.518
 7GT  N21  C22  single    1.463  0.020  1.463
 7GT  N21  C25  single    1.456  0.020  1.456
 7GT  C22  C23  single    1.524  0.020  1.524
 7GT  O28  S26  double    1.462  0.020  1.462
 7GT  S26  C24  single    1.792  0.020  1.792
 7GT  S26  C29  single    1.771  0.020  1.771
 7GT  C23  C24  single    1.522  0.020  1.522
 7GT  C25  C24  single    1.529  0.020  1.529
 7GT  C34  C29  aromatic  1.388  0.020  1.388
 7GT  C34  C33  aromatic  1.387  0.020  1.387
 7GT  C29  C30  aromatic  1.389  0.020  1.389
 7GT  C33  C32  aromatic  1.389  0.020  1.389
 7GT  C30  C31  aromatic  1.386  0.020  1.386
 7GT  C32  C31  aromatic  1.389  0.020  1.389
 7GT  C33  H1   single    0.930  0.020  1.080
 7GT  C34  H2   single    0.930  0.020  1.080
 7GT  C32  H3   single    0.930  0.020  1.080
 7GT  C4   H4   single    0.970  0.020  1.090
 7GT  C4   H5   single    0.970  0.020  1.090
 7GT  C7   H6   single    0.970  0.020  1.090
 7GT  C6   H7   single    0.970  0.020  1.090
 7GT  C6   H8   single    0.970  0.020  1.090
 7GT  C9   H9   single    0.970  0.020  1.090
 7GT  C9   H10  single    0.970  0.020  1.090
 7GT  C9   H11  single    0.970  0.020  1.090
 7GT  C13  H12  single    0.930  0.020  1.080
 7GT  C1   H13  single    0.970  0.020  1.090
 7GT  C1   H14  single    0.970  0.020  1.090
 7GT  C1   H15  single    0.970  0.020  1.090
 7GT  C2   H16  single    0.970  0.020  1.090
 7GT  C3   H17  single    0.970  0.020  1.090
 7GT  C3   H18  single    0.970  0.020  1.090
 7GT  C12  H19  single    0.930  0.020  1.080
 7GT  N14  H20  single    0.860  0.020  1.020
 7GT  C17  H21  single    0.930  0.020  1.080
 7GT  C22  H22  single    0.970  0.020  1.090
 7GT  C22  H23  single    0.970  0.020  1.090
 7GT  C23  H24  single    0.970  0.020  1.090
 7GT  C23  H25  single    0.970  0.020  1.090
 7GT  C24  H26  single    0.970  0.020  1.090
 7GT  C25  H27  single    0.970  0.020  1.090
 7GT  C25  H28  single    0.970  0.020  1.090
 7GT  C30  H29  single    0.930  0.020  1.080
 7GT  C31  H30  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
 7GT  H1   C33  C32  120.24  3.000
 7GT  H1   C33  C34  119.62  3.000
 7GT  C32  C33  C34  120.14  3.000
 7GT  H2   C34  C29  121.13  3.000
 7GT  H2   C34  C33  120.06  3.000
 7GT  C29  C34  C33  118.82  3.000
 7GT  H3   C32  C31  119.78  3.000
 7GT  H3   C32  C33  119.83  3.000
 7GT  C31  C32  C33  120.39  3.000
 7GT  H5   C4   H4   105.83  3.000
 7GT  H5   C4   C3   110.56  3.000
 7GT  H4   C4   C3   110.17  3.000
 7GT  H5   C4   N5   108.87  3.000
 7GT  H4   C4   N5   111.04  3.000
 7GT  C3   C4   N5   110.28  3.000
 7GT  H6   C7   N8   106.30  3.000
 7GT  H6   C7   C2   106.45  3.000
 7GT  N8   C7   C2   113.60  3.000
 7GT  H6   C7   C6   105.23  3.000
 7GT  C2   C7   C6   112.77  3.000
 7GT  N8   C7   C6   111.76  3.000
 7GT  H8   C6   H7   107.22  3.000
 7GT  H8   C6   N5   109.91  3.000
 7GT  H7   C6   N5   109.58  3.000
 7GT  H8   C6   C7   112.92  3.000
 7GT  H7   C6   C7   109.06  3.000
 7GT  N5   C6   C7   108.12  3.000
 7GT  H12  C13  N14  120.74  3.000
 7GT  H12  C13  C12  129.77  3.000
 7GT  N14  C13  C12  109.49  3.000
 7GT  C19  N5   C6   117.17  3.000
 7GT  C19  N5   C4   121.58  3.000
 7GT  C6   N5   C4   112.38  3.000
 7GT  N21  C19  O20  121.15  3.000
 7GT  N21  C19  N5   116.03  3.000
 7GT  O20  C19  N5   122.80  3.000
 7GT  H16  C2   C3   107.98  3.000
 7GT  H16  C2   C1   107.65  3.000
 7GT  C3   C2   C1   111.93  3.000
 7GT  H16  C2   C7   106.47  3.000
 7GT  C3   C2   C7   107.97  3.000
 7GT  C1   C2   C7   114.53  3.000
 7GT  H18  C3   H17  106.73  3.000
 7GT  H18  C3   C2   110.08  3.000
 7GT  H17  C3   C2   109.83  3.000
 7GT  H18  C3   C4   109.19  3.000
 7GT  H17  C3   C4   108.67  3.000
 7GT  C2   C3   C4   112.18  3.000
 7GT  C10  N8   C9   120.49  3.000
 7GT  C9   N8   C7   120.08  3.000
 7GT  C10  N8   C7   119.42  3.000
 7GT  N18  C10  C11  118.38  3.000
 7GT  C11  C10  N8   124.19  3.000
 7GT  N18  C10  N8   117.43  3.000
 7GT  C15  C11  C12  106.23  3.000
 7GT  C12  C11  C10  139.02  3.000
 7GT  C15  C11  C10  114.72  3.000
 7GT  H19  C12  C11  128.74  3.000
 7GT  H19  C12  C13  124.51  3.000
 7GT  C11  C12  C13  106.74  3.000
 7GT  H20  N14  C15  124.92  3.000
 7GT  H20  N14  C13  125.66  3.000
 7GT  C15  N14  C13  109.41  3.000
 7GT  N16  C15  N14  125.17  3.000
 7GT  N14  C15  C11  108.13  3.000
 7GT  N16  C15  C11  126.68  3.000
 7GT  C17  N16  C15  112.30  3.000
 7GT  H21  C17  N18  115.54  3.000
 7GT  H21  C17  N16  116.45  3.000
 7GT  N18  C17  N16  128.00  3.000
 7GT  C17  N18  C10  119.91  3.000
 7GT  C25  N21  C22  112.03  3.000
 7GT  C25  N21  C19  118.14  3.000
 7GT  C22  N21  C19  124.92  3.000
 7GT  H23  C22  H22  107.99  3.000
 7GT  H23  C22  C23  112.56  3.000
 7GT  H22  C22  C23  109.76  3.000
 7GT  H23  C22  N21  111.26  3.000
 7GT  H22  C22  N21  111.58  3.000
 7GT  C23  C22  N21  103.71  3.000
 7GT  H25  C23  H24  108.83  3.000
 7GT  H25  C23  C24  110.52  3.000
 7GT  H24  C23  C24  113.54  3.000
 7GT  H25  C23  C22  110.41  3.000
 7GT  H24  C23  C22  112.20  3.000
 7GT  C24  C23  C22  101.19  3.000
 7GT  H26  C24  S26  105.91  3.000
 7GT  H26  C24  C25  110.99  3.000
 7GT  S26  C24  C25  110.80  3.000
 7GT  H26  C24  C23  110.99  3.000
 7GT  C25  C24  C23  103.55  3.000
 7GT  S26  C24  C23  114.70  3.000
 7GT  H28  C25  H27  108.19  3.000
 7GT  H28  C25  C24  112.22  3.000
 7GT  H27  C25  C24  111.12  3.000
 7GT  H28  C25  N21  111.78  3.000
 7GT  H27  C25  N21  111.32  3.000
 7GT  C24  C25  N21  102.19  3.000
 7GT  C29  S26  O28  108.76  3.000
 7GT  C29  S26  O27  108.52  3.000
 7GT  O28  S26  O27  118.70  3.000
 7GT  C29  S26  C24  103.57  3.000
 7GT  O28  S26  C24  107.33  3.000
 7GT  O27  S26  C24  108.92  3.000
 7GT  C30  C29  S26  118.95  3.000
 7GT  C30  C29  C34  121.70  3.000
 7GT  S26  C29  C34  119.34  3.000
 7GT  H29  C30  C31  120.12  3.000
 7GT  H29  C30  C29  121.03  3.000
 7GT  C31  C30  C29  118.84  3.000
 7GT  H30  C31  C30  119.63  3.000
 7GT  H30  C31  C32  120.26  3.000
 7GT  C30  C31  C32  120.11  3.000
 7GT  H15  C1   H14  107.18  3.000
 7GT  H15  C1   H13  107.79  3.000
 7GT  H14  C1   H13  106.87  3.000
 7GT  H15  C1   C2   113.18  3.000
 7GT  H14  C1   C2   109.84  3.000
 7GT  H13  C1   C2   111.69  3.000
 7GT  H11  C9   H10  109.02  3.000
 7GT  H11  C9   H9   106.55  3.000
 7GT  H10  C9   H9   107.60  3.000
 7GT  H11  C9   N8   111.00  3.000
 7GT  H10  C9   N8   112.68  3.000
 7GT  H9   C9   N8   109.75  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
 7GT  CONST_01  C30  C29  C34  C33    0.00   0.0  0
 7GT  CONST_02  C30  C31  C32  C33    0.00   0.0  0
 7GT  CONST_03  C31  C30  C29  C34    0.00   0.0  0
 7GT  CONST_04  C31  C32  C33  C34    0.00   0.0  0
 7GT  CONST_05  C29  C34  C33  C32    0.00   0.0  0
 7GT  CONST_06  C29  C30  C31  C32    0.00   0.0  0
 7GT  CONST_07  N16  C15  N14  C13  180.00   0.0  0
 7GT  CONST_08  C11  C15  N14  C13    0.00   0.0  0
 7GT  CONST_09  C15  C11  C12  C13    0.00   0.0  0
 7GT  CONST_10  C10  C11  C12  C13  180.00   0.0  0
 7GT  CONST_11  N16  C17  N18  C10    0.00   0.0  0
 7GT  CONST_12  N16  C15  C11  C10    0.00   0.0  0
 7GT  CONST_13  N14  C15  C11  C10  180.00   0.0  0
 7GT  CONST_14  C17  N16  C15  C11    0.00   0.0  0
 7GT  CONST_15  C17  N18  C10  C11    0.00   0.0  0
 7GT  CONST_16  N14  C13  C12  C11    0.00   0.0  0
 7GT  CONST_17  N16  C15  C11  C12  180.00   0.0  0
 7GT  CONST_18  N14  C15  C11  C12    0.00   0.0  0
 7GT  CONST_19  N18  C10  C11  C12  180.00   0.0  0
 7GT  CONST_20  C15  N14  C13  C12    0.00   0.0  0
 7GT  CONST_21  C17  N16  C15  N14  180.00   0.0  0
 7GT  CONST_22  N18  C17  N16  C15    0.00   0.0  0
 7GT  CONST_23  N18  C10  C11  C15    0.00   0.0  0
 7GT  CONST_24  S26  C29  C34  C33  180.00   0.0  0
 7GT  CONST_25  C17  N18  C10  N8   180.00   0.0  0
 7GT  CONST_26  C15  C11  C10  N8   180.00   0.0  0
 7GT  CONST_27  C12  C11  C10  N8     0.00   0.0  0
 7GT  CONST_28  C31  C30  C29  S26  180.00   0.0  0
 7GT  CONST_29  N18  C10  N8   C7     0.00   0.0  0
 7GT  CONST_30  C11  C10  N8   C7   180.00   0.0  0
 7GT  CONST_32  N21  C19  N5   C6   180.00   0.0  0
 7GT  CONST_34  C25  N21  C19  N5   180.00   0.0  0
 7GT  CONST_35  H30  C31  C32  C33  180.00   0.0  0
 7GT  CONST_36  H29  C30  C29  C34  180.00   0.0  0
 7GT  CONST_37  H3   C32  C33  C34  180.00   0.0  0
 7GT  CONST_38  H2   C34  C33  C32  180.00   0.0  0
 7GT  CONST_39  H21  C17  N18  C10  180.00   0.0  0
 7GT  CONST_40  H19  C12  C11  C10    0.00   0.0  0
 7GT  CONST_41  H20  N14  C15  C11  180.00   0.0  0
 7GT  CONST_42  H12  C13  C12  C11  180.00   0.0  0
 7GT  CONST_43  H1   C33  C34  C29  180.00   0.0  0
 7GT  CONST_45  O20  C19  N5   C6     0.00   0.0  0
 7GT  CONST_47  C25  N21  C19  O20    0.00   0.0  0
 7GT  CONST_48  N18  C10  N8   C9   180.00   0.0  0
 7GT  CONST_49  C11  C10  N8   C9     0.00   0.0  0
 7GT  Var_01    C7   C6   N5   C4   -61.22  30.0  1
 7GT  Var_02    C3   C4   N5   C6    61.19  30.0  1
 7GT  Var_03    C2   C3   C4   N5   -56.06  30.0  1
 7GT  Var_04    C24  C23  C22  N21   33.44  30.0  1
 7GT  Var_05    C24  C25  N21  C22  -12.67  30.0  1
 7GT  Var_06    C25  N21  C22  C23  -13.25  30.0  1
 7GT  Var_07    C24  S26  C29  C34   94.78  30.0  3
 7GT  Var_08    H9   C9   N8   C7   -18.60  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
 7GT  chir_01  C7   N8   C6   C2   negativ
 7GT  chir_02  C2   C7   C1   C3   positiv
 7GT  chir_03  C24  S26  C23  C25  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
 7GT  plan-1  C33  0.020
 7GT  plan-1  C34  0.020
 7GT  plan-1  C32  0.020
 7GT  plan-1  S26  0.020
 7GT  plan-1  C29  0.020
 7GT  plan-1  C30  0.020
 7GT  plan-1  C31  0.020
 7GT  plan-1  H1   0.020
 7GT  plan-1  H2   0.020
 7GT  plan-1  H3   0.020
 7GT  plan-1  H29  0.020
 7GT  plan-1  H30  0.020
 7GT  plan-2  C4   0.020
 7GT  plan-2  C6   0.020
 7GT  plan-2  N5   0.020
 7GT  plan-2  C19  0.020
 7GT  plan-2  O20  0.020
 7GT  plan-2  N21  0.020
 7GT  plan-2  C22  0.020
 7GT  plan-2  C25  0.020
 7GT  plan-3  C13  0.020
 7GT  plan-3  N8   0.020
 7GT  plan-3  C10  0.020
 7GT  plan-3  C11  0.020
 7GT  plan-3  C12  0.020
 7GT  plan-3  N14  0.020
 7GT  plan-3  C15  0.020
 7GT  plan-3  N16  0.020
 7GT  plan-3  C17  0.020
 7GT  plan-3  N18  0.020
 7GT  plan-3  H19  0.020
 7GT  plan-3  H20  0.020
 7GT  plan-3  H21  0.020
 7GT  plan-3  H12  0.020
 7GT  plan-4  C7   0.020
 7GT  plan-4  N8   0.020
 7GT  plan-4  C10  0.020
 7GT  plan-4  C9   0.020

