# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:18:58 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1C[C@@H]2C[C@H]1CN2c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3
#
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
 GJ7  GJ7  2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide  ligand  60  34  .  2022-07-25  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_GJ7
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
 GJ7  C1   C  CH3   0  -0.655   4.0741   3.8091  -3.2755
 GJ7  C2   C  CH2   0  -0.583   3.2195   2.9989  -2.3168
 GJ7  C7   C  CH1   0  -0.179   2.9724   2.7218   1.4829
 GJ7  C9   C  CH2   0  -0.255   1.5182   1.9430  -0.2368
 GJ7  C10  C  CH1   0  -0.175   1.1934   1.4517   1.1763
 GJ7  C12  C  CR16  0  -0.299  -4.9338   1.7057   0.4070
 GJ7  C13  C  CR16  0  -0.253  -6.0409   1.9926   1.1928
 GJ7  C14  C  CR16  0  -0.258  -7.2831   1.4534   0.8806
 GJ7  C15  C  CR16  0  -0.253  -7.4169   0.6250  -0.2254
 GJ7  C16  C  CR16  0  -0.309  -6.3145   0.3273  -1.0166
 GJ7  C19  C  CR16  0  -0.306  -2.1874  -1.9950   0.3244
 GJ7  C20  C  CR16  0  -0.343  -3.2105  -1.1142  -0.0081
 GJ7  C21  C  CR6   0   0.361  -3.0584  -0.2708  -1.1000
 GJ7  C22  C  CR16  0  -0.331  -1.8945  -0.3198  -1.8633
 GJ7  C24  C  CR6   0   0.349  -1.0349  -2.0401  -0.4346
 GJ7  N25  N  NH2   0  -0.808   3.0977  -5.5157  -0.0298
 GJ7  C30  C  CR16  0  -0.415   3.3727  -1.6004   1.5704
 GJ7  C31  C  CR16  0  -0.154   3.2623  -2.9327   1.2458
 GJ7  C32  C  CR6   0  -0.240   2.1023  -3.4616   0.6725
 GJ7  C33  C  CR6   0   0.504   1.0719  -2.5358   0.4596
 GJ7  C4   C  C     0   0.553   3.6132   3.1816  -0.8660
 GJ7  C5   C  CH2   0  -0.435   1.5395   2.6841   2.0059
 GJ7  C6   C  CH2   0  -0.257   3.4661   1.3259   1.8741
 GJ7  N8   N  NT    0  -0.448   2.7349   2.7142   0.0386
 GJ7  N11  N  NT    0  -0.478   2.2636   0.5426   1.5892
 GJ7  C17  C  CR6   0   0.305  -5.0820   0.8742  -0.6949
 GJ7  C23  C  CR16  0  -0.277  -0.8860  -1.2052  -1.5325
 GJ7  C29  C  CR6   0   0.539   2.2674  -0.7727   1.2996
 GJ7  N34  N  N     0  -0.498   1.1533  -1.2646   0.7533
 GJ7  H1   H  HCH3  0   0.227   3.9647   4.8796  -3.1028
 GJ7  H2   H  HCH3  0   0.228   5.1303   3.5612  -3.1839
 GJ7  H3   H  HCH3  0   0.232   3.7737   3.6078  -4.3031
 GJ7  H4   H  HCH2  0   0.261   2.1637   3.2487  -2.4488
 GJ7  H5   H  HCH2  0   0.268   3.2981   1.9325  -2.5549
 GJ7  H6   H  HCH1  0   0.278   3.6108   3.5401   1.8010
 GJ7  H7   H  HCH2  0   0.262   1.6921   1.1181  -0.9296
 GJ7  H8   H  HCH2  0   0.258   0.7175   2.5681  -0.6424
 GJ7  H9   H  HCH1  0   0.281   0.2052   1.0177   1.2898
 GJ7  H11  H  HCR6  0   0.264  -5.9316   2.6429   2.0507
 GJ7  H12  H  HCR6  0   0.261  -8.1436   1.6813   1.4957
 GJ7  H13  H  HCR6  0   0.264  -8.3816   0.2028  -0.4744
 GJ7  H14  H  HCR6  0   0.272  -6.4113  -0.3191  -1.8798
 GJ7  H15  H  HCR6  0   0.273  -2.2996  -2.6498   1.1791
 GJ7  H16  H  HCR6  0   0.281  -4.1080  -1.0994   0.5958
 GJ7  H17  H  HCR6  0   0.272  -1.7829   0.3377  -2.7161
 GJ7  H18  H  HNH2  0   0.408   3.9173  -5.0005  -0.2995
 GJ7  H19  H  HNH2  0   0.401   3.0895  -6.5022  -0.2311
 GJ7  H20  H  HCR6  0   0.275   4.2713  -1.2182   2.0324
 GJ7  H21  H  HCR6  0   0.272   4.0962  -3.5881   1.4644
 GJ7  H22  H  HCH2  0   0.270   1.4730   2.5171   3.0806
 GJ7  H23  H  HCH2  0   0.270   0.9567   3.5630   1.7328
 GJ7  H24  H  HCH2  0   0.260   4.3181   1.0071   1.2692
 GJ7  H25  H  HCH2  0   0.257   3.7523   1.2732   2.9285
 GJ7  H26  H  HCR6  0   0.269   0.0152  -1.2396  -2.1309
 GJ7  C27  C  C     0   0.472   1.9644  -4.9088   0.3719
 GJ7  O28  O  O2    0  -0.505  -0.0641  -2.9671  -0.1197
 GJ7  O3   O  O     0  -0.508   4.6631   3.7186  -0.5345
 GJ7  O18  O  O2    0  -0.514  -4.0082   0.6166  -1.5106
 GJ7  O26  O  O     0  -0.482   0.9102  -5.5148   0.5077
 GJ7  H10  H  HCR6  0   0.274  -3.9654   2.1285   0.6448

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
 GJ7  O26  C27  double    1.224  0.020  1.224
 GJ7  C31  C30  aromatic  1.376  0.020  1.376
 GJ7  C31  C32  aromatic  1.398  0.020  1.398
 GJ7  C30  C29  aromatic  1.407  0.020  1.407
 GJ7  O3   C4   double    1.225  0.020  1.225
 GJ7  C1   C2   single    1.518  0.020  1.518
 GJ7  C6   C7   single    1.531  0.020  1.531
 GJ7  C6   N11  single    1.463  0.020  1.463
 GJ7  C27  C32  single    1.485  0.020  1.485
 GJ7  C27  N25  single    1.347  0.020  1.347
 GJ7  C32  C33  aromatic  1.401  0.020  1.401
 GJ7  C4   C2   single    1.514  0.020  1.514
 GJ7  C4   N8   single    1.345  0.020  1.345
 GJ7  C29  N11  single    1.347  0.020  1.347
 GJ7  C29  N34  aromatic  1.335  0.020  1.335
 GJ7  C7   N8   single    1.464  0.020  1.464
 GJ7  C7   C5   single    1.526  0.020  1.526
 GJ7  N11  C10  single    1.464  0.020  1.464
 GJ7  N8   C9   single    1.467  0.020  1.467
 GJ7  C33  N34  aromatic  1.307  0.020  1.307
 GJ7  C33  O28  single    1.346  0.020  1.346
 GJ7  C9   C10  single    1.531  0.020  1.531
 GJ7  C5   C10  single    1.525  0.020  1.525
 GJ7  O28  C24  single    1.379  0.020  1.379
 GJ7  C24  C19  aromatic  1.381  0.020  1.381
 GJ7  C24  C23  aromatic  1.387  0.020  1.387
 GJ7  C19  C20  aromatic  1.390  0.020  1.390
 GJ7  C23  C22  aromatic  1.382  0.020  1.382
 GJ7  C20  C21  aromatic  1.388  0.020  1.388
 GJ7  C22  C21  aromatic  1.393  0.020  1.393
 GJ7  C21  O18  single    1.363  0.020  1.363
 GJ7  C12  C13  aromatic  1.388  0.020  1.388
 GJ7  C12  C17  aromatic  1.388  0.020  1.388
 GJ7  O18  C17  single    1.373  0.020  1.373
 GJ7  C13  C14  aromatic  1.390  0.020  1.390
 GJ7  C17  C16  aromatic  1.386  0.020  1.386
 GJ7  C14  C15  aromatic  1.388  0.020  1.388
 GJ7  C16  C15  aromatic  1.389  0.020  1.389
 GJ7  C1   H1   single    0.970  0.020  1.090
 GJ7  C1   H2   single    0.970  0.020  1.090
 GJ7  C1   H3   single    0.970  0.020  1.090
 GJ7  C2   H4   single    0.970  0.020  1.090
 GJ7  C2   H5   single    0.970  0.020  1.090
 GJ7  C7   H6   single    0.970  0.020  1.090
 GJ7  C9   H7   single    0.970  0.020  1.090
 GJ7  C9   H8   single    0.970  0.020  1.090
 GJ7  C10  H9   single    0.970  0.020  1.090
 GJ7  C12  H10  single    0.930  0.020  1.080
 GJ7  C13  H11  single    0.930  0.020  1.080
 GJ7  C14  H12  single    0.930  0.020  1.080
 GJ7  C15  H13  single    0.930  0.020  1.080
 GJ7  C16  H14  single    0.930  0.020  1.080
 GJ7  C19  H15  single    0.930  0.020  1.080
 GJ7  C20  H16  single    0.930  0.020  1.080
 GJ7  C22  H17  single    0.930  0.020  1.080
 GJ7  N25  H18  single    0.860  0.020  1.020
 GJ7  N25  H19  single    0.860  0.020  1.020
 GJ7  C30  H20  single    0.930  0.020  1.080
 GJ7  C31  H21  single    0.930  0.020  1.080
 GJ7  C5   H22  single    0.970  0.020  1.090
 GJ7  C5   H23  single    0.970  0.020  1.090
 GJ7  C6   H24  single    0.970  0.020  1.090
 GJ7  C6   H25  single    0.970  0.020  1.090
 GJ7  C23  H26  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
 GJ7  H3   C1   H2   107.74  3.000
 GJ7  H3   C1   H1   107.66  3.000
 GJ7  H2   C1   H1   107.92  3.000
 GJ7  H3   C1   C2   109.99  3.000
 GJ7  H2   C1   C2   111.80  3.000
 GJ7  H1   C1   C2   111.57  3.000
 GJ7  H5   C2   H4   105.40  3.000
 GJ7  H5   C2   C4   107.88  3.000
 GJ7  H4   C2   C4   109.84  3.000
 GJ7  H5   C2   C1   109.99  3.000
 GJ7  H4   C2   C1   110.21  3.000
 GJ7  C4   C2   C1   113.22  3.000
 GJ7  H6   C7   N8   112.86  3.000
 GJ7  H6   C7   C6   115.01  3.000
 GJ7  N8   C7   C6   107.43  3.000
 GJ7  H6   C7   C5   118.07  3.000
 GJ7  N8   C7   C5   100.70  3.000
 GJ7  C6   C7   C5   101.10  3.000
 GJ7  H8   C9   H7   108.26  3.000
 GJ7  H8   C9   N8   112.12  3.000
 GJ7  H7   C9   N8   112.62  3.000
 GJ7  H8   C9   C10  111.73  3.000
 GJ7  H7   C9   C10  112.16  3.000
 GJ7  N8   C9   C10   99.87  3.000
 GJ7  H9   C10  N11  112.82  3.000
 GJ7  H9   C10  C5   118.22  3.000
 GJ7  N11  C10  C5   100.52  3.000
 GJ7  H9   C10  C9   114.71  3.000
 GJ7  C5   C10  C9   101.22  3.000
 GJ7  N11  C10  C9   107.73  3.000
 GJ7  H10  C12  C17  120.23  3.000
 GJ7  H10  C12  C13  120.56  3.000
 GJ7  C17  C12  C13  119.21  3.000
 GJ7  H11  C13  C14  120.11  3.000
 GJ7  H11  C13  C12  119.51  3.000
 GJ7  C14  C13  C12  120.38  3.000
 GJ7  H12  C14  C15  120.13  3.000
 GJ7  H12  C14  C13  120.10  3.000
 GJ7  C15  C14  C13  119.78  3.000
 GJ7  H13  C15  C16  119.52  3.000
 GJ7  H13  C15  C14  120.13  3.000
 GJ7  C16  C15  C14  120.34  3.000
 GJ7  H14  C16  C17  120.00  3.000
 GJ7  H14  C16  C15  120.73  3.000
 GJ7  C17  C16  C15  119.26  3.000
 GJ7  H15  C19  C24  120.05  3.000
 GJ7  H15  C19  C20  119.72  3.000
 GJ7  C24  C19  C20  120.23  3.000
 GJ7  H16  C20  C21  121.45  3.000
 GJ7  H16  C20  C19  119.06  3.000
 GJ7  C21  C20  C19  119.50  3.000
 GJ7  O18  C21  C22  116.11  3.000
 GJ7  O18  C21  C20  123.79  3.000
 GJ7  C22  C21  C20  120.09  3.000
 GJ7  H17  C22  C23  120.15  3.000
 GJ7  H17  C22  C21  119.77  3.000
 GJ7  C23  C22  C21  120.08  3.000
 GJ7  C23  C24  O28  120.65  3.000
 GJ7  C23  C24  C19  120.33  3.000
 GJ7  O28  C24  C19  118.95  3.000
 GJ7  H19  N25  H18  117.08  3.000
 GJ7  H19  N25  C27  119.63  3.000
 GJ7  H18  N25  C27  122.36  3.000
 GJ7  H20  C30  C29  121.84  3.000
 GJ7  H20  C30  C31  120.68  3.000
 GJ7  C29  C30  C31  117.46  3.000
 GJ7  H21  C31  C32  119.52  3.000
 GJ7  H21  C31  C30  118.47  3.000
 GJ7  C32  C31  C30  121.99  3.000
 GJ7  C33  C32  C31  114.99  3.000
 GJ7  C33  C32  C27  123.02  3.000
 GJ7  C31  C32  C27  121.94  3.000
 GJ7  N34  C33  C32  124.23  3.000
 GJ7  N34  C33  O28  117.44  3.000
 GJ7  C32  C33  O28  118.31  3.000
 GJ7  N8   C4   O3   122.01  3.000
 GJ7  N8   C4   C2   115.64  3.000
 GJ7  O3   C4   C2   122.35  3.000
 GJ7  H23  C5   H22  109.77  3.000
 GJ7  H23  C5   C10  113.21  3.000
 GJ7  H22  C5   C10  113.50  3.000
 GJ7  H23  C5   C7   113.36  3.000
 GJ7  H22  C5   C7   113.53  3.000
 GJ7  C10  C5   C7    92.68  3.000
 GJ7  H25  C6   H24  108.40  3.000
 GJ7  H25  C6   N11  112.15  3.000
 GJ7  H24  C6   N11  112.14  3.000
 GJ7  H25  C6   C7   111.99  3.000
 GJ7  H24  C6   C7   112.08  3.000
 GJ7  N11  C6   C7    99.98  3.000
 GJ7  C4   N8   C9   126.75  3.000
 GJ7  C9   N8   C7   108.83  3.000
 GJ7  C4   N8   C7   123.78  3.000
 GJ7  C29  N11  C6   124.22  3.000
 GJ7  C29  N11  C10  123.23  3.000
 GJ7  C6   N11  C10  108.86  3.000
 GJ7  O18  C17  C16  118.92  3.000
 GJ7  C16  C17  C12  121.02  3.000
 GJ7  O18  C17  C12  120.03  3.000
 GJ7  H26  C23  C24  120.51  3.000
 GJ7  H26  C23  C22  119.71  3.000
 GJ7  C24  C23  C22  119.77  3.000
 GJ7  N34  C29  N11  116.46  3.000
 GJ7  N34  C29  C30  121.17  3.000
 GJ7  N11  C29  C30  122.36  3.000
 GJ7  C29  N34  C33  120.15  3.000
 GJ7  O26  C27  C32  122.71  3.000
 GJ7  C32  C27  N25  114.93  3.000
 GJ7  O26  C27  N25  122.33  3.000
 GJ7  C33  O28  C24  118.49  3.000
 GJ7  C17  O18  C21  119.22  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
 GJ7  CONST_01  C15  C14  C13  C12     0.00   0.0  0
 GJ7  CONST_02  C15  C16  C17  C12     0.00   0.0  0
 GJ7  CONST_03  C16  C17  C12  C13     0.00   0.0  0
 GJ7  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 GJ7  CONST_05  C17  C12  C13  C14     0.00   0.0  0
 GJ7  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 GJ7  CONST_07  C22  C23  C24  C19     0.00   0.0  0
 GJ7  CONST_08  C22  C21  C20  C19     0.00   0.0  0
 GJ7  CONST_09  C23  C24  C19  C20     0.00   0.0  0
 GJ7  CONST_10  C23  C22  C21  C20     0.00   0.0  0
 GJ7  CONST_11  C24  C19  C20  C21     0.00   0.0  0
 GJ7  CONST_12  C24  C23  C22  C21     0.00   0.0  0
 GJ7  CONST_13  C33  C32  C31  C30     0.00   0.0  0
 GJ7  CONST_14  C33  N34  C29  C30     0.00   0.0  0
 GJ7  CONST_15  N34  C29  C30  C31     0.00   0.0  0
 GJ7  CONST_16  N34  C33  C32  C31     0.00   0.0  0
 GJ7  CONST_17  C29  C30  C31  C32     0.00   0.0  0
 GJ7  CONST_18  C29  N34  C33  C32     0.00   0.0  0
 GJ7  CONST_19  N11  C29  C30  C31   180.00   0.0  0
 GJ7  CONST_20  N11  C29  N34  C33   180.00   0.0  0
 GJ7  CONST_21  O18  C17  C12  C13   180.00   0.0  0
 GJ7  CONST_22  O18  C17  C16  C15   180.00   0.0  0
 GJ7  CONST_23  O18  C21  C20  C19   180.00   0.0  0
 GJ7  CONST_24  O28  C24  C19  C20   180.00   0.0  0
 GJ7  CONST_25  O28  C24  C23  C22   180.00   0.0  0
 GJ7  CONST_26  C30  C31  C32  C27   180.00   0.0  0
 GJ7  CONST_27  N34  C33  C32  C27   180.00   0.0  0
 GJ7  CONST_28  C31  C32  C33  O28   180.00   0.0  0
 GJ7  CONST_29  C29  N34  C33  O28   180.00   0.0  0
 GJ7  CONST_30  C23  C22  C21  O18   180.00   0.0  0
 GJ7  CONST_31  H12  C14  C13  C12   180.00   0.0  0
 GJ7  CONST_32  H14  C16  C17  C12   180.00   0.0  0
 GJ7  CONST_33  H13  C15  C14  C13   180.00   0.0  0
 GJ7  CONST_34  H10  C12  C13  C14   180.00   0.0  0
 GJ7  CONST_35  H11  C13  C14  C15   180.00   0.0  0
 GJ7  CONST_36  H26  C23  C24  C19   180.00   0.0  0
 GJ7  CONST_37  H17  C22  C21  C20   180.00   0.0  0
 GJ7  CONST_38  H15  C19  C20  C21   180.00   0.0  0
 GJ7  CONST_39  H16  C20  C21  C22   180.00   0.0  0
 GJ7  CONST_40  H20  C30  C31  C32   180.00   0.0  0
 GJ7  CONST_41  H21  C31  C32  C33   180.00   0.0  0
 GJ7  CONST_42  C7   N8   C4   C2    180.00   0.0  0
 GJ7  CONST_43  C9   N8   C4   C2      0.00   0.0  0
 GJ7  CONST_44  O3   C4   N8   C7      0.00   0.0  0
 GJ7  CONST_45  O3   C4   N8   C9    180.00   0.0  0
 GJ7  CONST_46  H18  N25  C27  C32     0.00   0.0  0
 GJ7  CONST_47  H19  N25  C27  C32   180.00   0.0  0
 GJ7  Var_01    C29  N11  C6   C7    155.11  30.0  1
 GJ7  Var_02    C10  C9   N8   C7     -4.20  30.0  1
 GJ7  Var_03    C30  C29  N11  C10   172.58  30.0  2
 GJ7  Var_04    C32  C33  O28  C24  -174.57  30.0  1
 GJ7  Var_05    C23  C24  O28  C33    75.76  30.0  2
 GJ7  Var_06    C31  C32  C27  N25   -35.25  30.0  2
 GJ7  Var_07    N8   C4   C2   C1    166.97  30.0  2
 GJ7  Var_08    H1   C1   C2   C4    -62.92  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
 GJ7  chir_01  C7   C6   N8  C5  negativ
 GJ7  chir_02  C10  N11  C5  C9  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
 GJ7  plan-1  C12  0.020
 GJ7  plan-1  C13  0.020
 GJ7  plan-1  C14  0.020
 GJ7  plan-1  C15  0.020
 GJ7  plan-1  C16  0.020
 GJ7  plan-1  C17  0.020
 GJ7  plan-1  H11  0.020
 GJ7  plan-1  H12  0.020
 GJ7  plan-1  H13  0.020
 GJ7  plan-1  H14  0.020
 GJ7  plan-1  O18  0.020
 GJ7  plan-1  H10  0.020
 GJ7  plan-2  C19  0.020
 GJ7  plan-2  C20  0.020
 GJ7  plan-2  C21  0.020
 GJ7  plan-2  C22  0.020
 GJ7  plan-2  C24  0.020
 GJ7  plan-2  C23  0.020
 GJ7  plan-2  H15  0.020
 GJ7  plan-2  H16  0.020
 GJ7  plan-2  H17  0.020
 GJ7  plan-2  H26  0.020
 GJ7  plan-2  O28  0.020
 GJ7  plan-2  O18  0.020
 GJ7  plan-3  C30  0.020
 GJ7  plan-3  C31  0.020
 GJ7  plan-3  C32  0.020
 GJ7  plan-3  C33  0.020
 GJ7  plan-3  N11  0.020
 GJ7  plan-3  C29  0.020
 GJ7  plan-3  N34  0.020
 GJ7  plan-3  H20  0.020
 GJ7  plan-3  H21  0.020
 GJ7  plan-3  C27  0.020
 GJ7  plan-3  O28  0.020
 GJ7  plan-4  C2   0.020
 GJ7  plan-4  C7   0.020
 GJ7  plan-4  C9   0.020
 GJ7  plan-4  C4   0.020
 GJ7  plan-4  N8   0.020
 GJ7  plan-4  O3   0.020
 GJ7  plan-5  N25  0.020
 GJ7  plan-5  C32  0.020
 GJ7  plan-5  H18  0.020
 GJ7  plan-5  H19  0.020
 GJ7  plan-5  C27  0.020
 GJ7  plan-5  O26  0.020

