# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 23:23:41 2021
#   Inital geometry file: a 168 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc([C@@H]2Nc3ccc(cc3[C@@H]4[C@H]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(cc6)C(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
 1GE  1GE  '2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid'  ligand  65  38  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1GE
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
 1GE  C1   C  CR6   0   0.035   9.4277  34.3265  28.6526
 1GE  C2   C  CR16  0  -0.282   9.6469  33.8345  27.3649
 1GE  C3   C  CR16  0  -0.340   8.9681  34.3507  26.2825
 1GE  C4   C  CR6   0   0.333   8.0357  35.3863  26.4446
 1GE  C5   C  CR6   0   0.107   7.8017  35.8906  27.7319
 1GE  C6   C  CR16  0  -0.371   8.4889  35.3440  28.8066
 1GE  C10  C  C     0   0.323  10.1678  33.7509  29.8010
 1GE  N11  N  N     0  -0.660  10.6562  32.5724  29.6994
 1GE  N12  N  NH2   0  -0.825  10.2232  34.5402  30.9190
 1GE  N13  N  NH1   0  -0.709   7.3361  35.8658  25.3681
 1GE  C14  C  CH1   0  -0.134   6.6903  37.1609  25.4447
 1GE  C15  C  CH1   0  -0.291   5.8674  37.2365  26.7390
 1GE  C16  C  CH1   0  -0.354   6.8013  36.9904  27.9412
 1GE  C17  C  CH2   0  -0.486   5.3515  38.6626  26.9756
 1GE  C18  C  CR6   0   0.104   6.5287  39.3319  27.6270
 1GE  C19  C  CR6   0   0.135   7.3776  38.3732  28.1753
 1GE  C24  C  CR16  0  -0.312   6.8418  40.6774  27.7041
 1GE  C25  C  CR16  0  -0.253   8.0194  41.0603  28.3391
 1GE  C26  C  CR16  0  -0.259   8.8640  40.1046  28.8902
 1GE  C27  C  CR16  0  -0.331   8.5468  38.7504  28.8115
 1GE  C32  C  CR6   0   0.094   5.8400  37.3776  24.2164
 1GE  C34  C  CR6   0   0.012   5.8479  38.5666  23.4874
 1GE  C35  C  CR16  0  -0.384   4.9608  38.7174  22.4159
 1GE  C36  C  CR6   0   0.287   4.0894  37.7123  22.0503
 1GE  C37  C  CR6   0   0.313   4.0857  36.5121  22.7808
 1GE  C38  C  CR16  0  -0.423   4.9523  36.3627  23.8464
 1GE  C41  C  CR6   0   0.041   6.7290  39.7109  23.8154
 1GE  C42  C  CR16  0  -0.276   6.1714  40.9572  24.0957
 1GE  C43  C  CR16  0  -0.245   6.9709  42.0382  24.4250
 1GE  C44  C  CR6   0  -0.080   8.3549  41.8944  24.4774
 1GE  C45  C  CR16  0  -0.239   8.9209  40.6582  24.1733
 1GE  C46  C  CR16  0  -0.294   8.1184  39.5835  23.8402
 1GE  C51  C  C     0   0.526   9.2537  43.0084  24.8573
 1GE  O52  O  OH1   0  -0.595   8.6030  44.1307  25.1346
 1GE  O53  O  O     0  -0.441  10.4573  42.9140  24.9136
 1GE  O54  O  O2    0  -0.486   3.1996  35.5900  22.3536
 1GE  C55  C  CH3   0  -0.434   3.0762  34.3816  23.0781
 1GE  O59  O  OH1   0  -0.630   3.2667  37.9008  21.0006
 1GE  H1   H  HCR6  0   0.249  10.3658  33.0399  27.2163
 1GE  H2   H  HCR6  0   0.256   9.1555  33.9552  25.2909
 1GE  H3   H  HCR6  0   0.252   8.2528  35.7165  29.7975
 1GE  H4   H  H     0   0.319  11.1745  32.3185  30.5361
 1GE  H5   H  HNH2  0   0.388  10.8389  34.2402  31.6585
 1GE  H6   H  HNH2  0   0.389  10.2190  35.5391  30.7923
 1GE  H7   H  HNH1  0   0.382   7.7238  35.6370  24.4656
 1GE  H8   H  HCH1  0   0.273   7.4467  37.9516  25.5053
 1GE  H9   H  HCH1  0   0.258   5.0579  36.5032  26.7004
 1GE  H10  H  HCH1  0   0.281   6.1798  36.7313  28.8084
 1GE  H11  H  HCH2  0   0.258   5.0130  39.1619  26.0667
 1GE  H12  H  HCH2  0   0.261   4.4955  38.6417  27.6584
 1GE  H13  H  HCR6  0   0.237   6.1915  41.4227  27.2634
 1GE  H14  H  HCR6  0   0.245   8.2854  42.1083  28.3943
 1GE  H15  H  HCR6  0   0.248   9.7821  40.4134  29.3738
 1GE  H16  H  HCR6  0   0.241   9.2203  38.0115  29.2296
 1GE  H17  H  HCR6  0   0.263   4.9632  39.6370  21.8429
 1GE  H18  H  HCR6  0   0.282   4.9525  35.4450  24.4214
 1GE  H19  H  HCR6  0   0.260   5.0955  41.0788  24.0793
 1GE  H20  H  HCR6  0   0.267   6.5011  42.9847  24.6543
 1GE  H21  H  HCR6  0   0.263   9.9952  40.5342  24.1940
 1GE  H22  H  HCR6  0   0.265   8.5757  38.6334  23.5930
 1GE  H23  H  HOH1  0   0.487   9.2336  44.8260  25.3737
 1GE  H24  H  HCH3  0   0.265   2.2959  33.8051  22.5886
 1GE  H25  H  HCH3  0   0.233   4.0039  33.8043  23.0644
 1GE  H26  H  HCH3  0   0.232   2.7861  34.5614  24.1163
 1GE  H27  H  HOH1  0   0.473   2.7082  37.1247  20.8702

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
 1GE  O59  C36  single    1.347  0.020  1.347
 1GE  C36  C35  aromatic  1.380  0.020  1.380
 1GE  C36  C37  aromatic  1.405  0.020  1.405
 1GE  O54  C37  single    1.348  0.020  1.348
 1GE  O54  C55  single    1.414  0.020  1.414
 1GE  C35  C34  aromatic  1.399  0.020  1.399
 1GE  C37  C38  aromatic  1.382  0.020  1.382
 1GE  O53  C51  double    1.209  0.020  1.209
 1GE  C46  C45  aromatic  1.382  0.020  1.382
 1GE  C46  C41  aromatic  1.395  0.020  1.395
 1GE  C45  C44  aromatic  1.393  0.020  1.393
 1GE  C34  C41  single    1.481  0.020  1.481
 1GE  C34  C32  aromatic  1.395  0.020  1.395
 1GE  C41  C42  aromatic  1.394  0.020  1.394
 1GE  C44  C51  single    1.481  0.020  1.481
 1GE  C44  C43  aromatic  1.392  0.020  1.392
 1GE  C51  O52  single    1.327  0.020  1.327
 1GE  C38  C32  aromatic  1.398  0.020  1.398
 1GE  C42  C43  aromatic  1.384  0.020  1.384
 1GE  C32  C14  single    1.510  0.020  1.510
 1GE  N13  C14  single    1.449  0.020  1.449
 1GE  N13  C4   single    1.370  0.020  1.370
 1GE  C14  C15  single    1.536  0.020  1.536
 1GE  C3   C4   aromatic  1.403  0.020  1.403
 1GE  C3   C2   aromatic  1.378  0.020  1.378
 1GE  C4   C5   aromatic  1.402  0.020  1.402
 1GE  C15  C17  single    1.535  0.020  1.535
 1GE  C15  C16  single    1.542  0.020  1.542
 1GE  C17  C18  single    1.503  0.020  1.503
 1GE  C2   C1   aromatic  1.396  0.020  1.396
 1GE  C5   C16  single    1.501  0.020  1.501
 1GE  C5   C6   aromatic  1.388  0.020  1.388
 1GE  C16  C19  single    1.516  0.020  1.516
 1GE  C18  C24  aromatic  1.384  0.020  1.384
 1GE  C18  C19  aromatic  1.393  0.020  1.393
 1GE  C24  C25  aromatic  1.392  0.020  1.392
 1GE  C19  C27  aromatic  1.384  0.020  1.384
 1GE  C1   C6   aromatic  1.393  0.020  1.393
 1GE  C1   C10  single    1.482  0.020  1.482
 1GE  C25  C26  aromatic  1.389  0.020  1.389
 1GE  C27  C26  aromatic  1.393  0.020  1.393
 1GE  N11  C10  double    1.280  0.020  1.280
 1GE  C10  N12  single    1.370  0.020  1.370
 1GE  C2   H1   single    0.930  0.020  1.080
 1GE  C3   H2   single    0.930  0.020  1.080
 1GE  C6   H3   single    0.930  0.020  1.080
 1GE  N11  H4   single    0.890  0.020  1.040
 1GE  N12  H5   single    0.890  0.020  1.040
 1GE  N12  H6   single    0.890  0.020  1.040
 1GE  N13  H7   single    0.890  0.020  1.040
 1GE  C14  H8   single    0.970  0.020  1.090
 1GE  C15  H9   single    0.970  0.020  1.090
 1GE  C16  H10  single    0.970  0.020  1.090
 1GE  C17  H11  single    0.970  0.020  1.090
 1GE  C17  H12  single    0.970  0.020  1.090
 1GE  C24  H13  single    0.930  0.020  1.080
 1GE  C25  H14  single    0.930  0.020  1.080
 1GE  C26  H15  single    0.930  0.020  1.080
 1GE  C27  H16  single    0.930  0.020  1.080
 1GE  C35  H17  single    0.930  0.020  1.080
 1GE  C38  H18  single    0.930  0.020  1.080
 1GE  C42  H19  single    0.930  0.020  1.080
 1GE  C43  H20  single    0.930  0.020  1.080
 1GE  C45  H21  single    0.930  0.020  1.080
 1GE  C46  H22  single    0.930  0.020  1.080
 1GE  O52  H23  single    0.850  0.020  0.980
 1GE  C55  H24  single    0.970  0.020  1.090
 1GE  C55  H25  single    0.970  0.020  1.090
 1GE  C55  H26  single    0.970  0.020  1.090
 1GE  O59  H27  single    0.850  0.020  0.980

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
 1GE  C10  C1   C6   122.31  3.000
 1GE  C10  C1   C2   119.95  3.000
 1GE  C6   C1   C2   117.73  3.000
 1GE  H1   C2   C3   119.64  3.000
 1GE  H1   C2   C1   119.34  3.000
 1GE  C3   C2   C1   121.01  3.000
 1GE  H2   C3   C4   119.34  3.000
 1GE  H2   C3   C2   119.79  3.000
 1GE  C4   C3   C2   120.87  3.000
 1GE  N13  C4   C5   120.67  3.000
 1GE  C5   C4   C3   118.85  3.000
 1GE  N13  C4   C3   120.45  3.000
 1GE  C16  C5   C6   120.69  3.000
 1GE  C6   C5   C4   119.12  3.000
 1GE  C16  C5   C4   120.18  3.000
 1GE  H3   C6   C5   117.67  3.000
 1GE  H3   C6   C1   119.91  3.000
 1GE  C5   C6   C1   122.40  3.000
 1GE  N12  C10  N11  125.45  3.000
 1GE  N12  C10  C1   115.39  3.000
 1GE  N11  C10  C1   119.12  3.000
 1GE  H4   N11  C10  111.06  3.000
 1GE  H6   N12  H5   112.96  3.000
 1GE  H6   N12  C10  117.96  3.000
 1GE  H5   N12  C10  116.88  3.000
 1GE  H7   N13  C14  114.92  3.000
 1GE  H7   N13  C4   115.30  3.000
 1GE  C14  N13  C4   119.91  3.000
 1GE  H8   C14  C32  109.28  3.000
 1GE  H8   C14  C15  106.72  3.000
 1GE  C32  C14  C15  112.14  3.000
 1GE  H8   C14  N13  109.89  3.000
 1GE  C15  C14  N13  109.11  3.000
 1GE  C32  C14  N13  109.65  3.000
 1GE  H9   C15  C17  112.33  3.000
 1GE  H9   C15  C16  111.65  3.000
 1GE  C17  C15  C16  103.39  3.000
 1GE  H9   C15  C14  109.52  3.000
 1GE  C16  C15  C14  108.95  3.000
 1GE  C17  C15  C14  110.85  3.000
 1GE  H10  C16  C19  107.96  3.000
 1GE  H10  C16  C15  108.10  3.000
 1GE  C19  C16  C15  101.82  3.000
 1GE  H10  C16  C5   108.33  3.000
 1GE  C19  C16  C5   115.87  3.000
 1GE  C15  C16  C5   114.31  3.000
 1GE  H12  C17  H11  106.60  3.000
 1GE  H12  C17  C18  110.53  3.000
 1GE  H11  C17  C18  113.60  3.000
 1GE  H12  C17  C15  109.95  3.000
 1GE  H11  C17  C15  113.64  3.000
 1GE  C18  C17  C15  102.56  3.000
 1GE  C24  C18  C19  120.62  3.000
 1GE  C19  C18  C17  109.97  3.000
 1GE  C24  C18  C17  129.39  3.000
 1GE  C27  C19  C18  120.56  3.000
 1GE  C27  C19  C16  129.85  3.000
 1GE  C18  C19  C16  109.59  3.000
 1GE  H13  C24  C25  120.30  3.000
 1GE  H13  C24  C18  120.71  3.000
 1GE  C25  C24  C18  118.98  3.000
 1GE  H14  C25  C26  119.75  3.000
 1GE  H14  C25  C24  119.84  3.000
 1GE  C26  C25  C24  120.41  3.000
 1GE  H15  C26  C27  119.71  3.000
 1GE  H15  C26  C25  119.77  3.000
 1GE  C27  C26  C25  120.52  3.000
 1GE  H16  C27  C26  119.97  3.000
 1GE  H16  C27  C19  121.12  3.000
 1GE  C26  C27  C19  118.91  3.000
 1GE  C38  C32  C34  118.95  3.000
 1GE  C38  C32  C14  117.95  3.000
 1GE  C34  C32  C14  122.99  3.000
 1GE  C41  C34  C35  117.61  3.000
 1GE  C41  C34  C32  123.12  3.000
 1GE  C35  C34  C32  119.24  3.000
 1GE  H17  C35  C36  118.66  3.000
 1GE  H17  C35  C34  119.67  3.000
 1GE  C36  C35  C34  121.66  3.000
 1GE  O59  C36  C37  121.54  3.000
 1GE  C37  C36  C35  119.09  3.000
 1GE  O59  C36  C35  119.37  3.000
 1GE  O54  C37  C38  125.64  3.000
 1GE  C38  C37  C36  119.46  3.000
 1GE  O54  C37  C36  114.91  3.000
 1GE  H18  C38  C37  120.09  3.000
 1GE  H18  C38  C32  118.33  3.000
 1GE  C37  C38  C32  121.59  3.000
 1GE  C46  C41  C42  118.45  3.000
 1GE  C42  C41  C34  119.83  3.000
 1GE  C46  C41  C34  121.72  3.000
 1GE  H19  C42  C43  119.32  3.000
 1GE  H19  C42  C41  119.66  3.000
 1GE  C43  C42  C41  121.00  3.000
 1GE  H20  C43  C44  120.95  3.000
 1GE  H20  C43  C42  118.89  3.000
 1GE  C44  C43  C42  120.15  3.000
 1GE  C51  C44  C45  118.48  3.000
 1GE  C51  C44  C43  122.36  3.000
 1GE  C45  C44  C43  119.16  3.000
 1GE  H21  C45  C46  119.49  3.000
 1GE  H21  C45  C44  120.07  3.000
 1GE  C46  C45  C44  120.44  3.000
 1GE  H22  C46  C45  119.47  3.000
 1GE  H22  C46  C41  119.77  3.000
 1GE  C45  C46  C41  120.76  3.000
 1GE  O53  C51  O52  123.01  3.000
 1GE  O52  C51  C44  113.10  3.000
 1GE  O53  C51  C44  123.89  3.000
 1GE  H23  O52  C51  109.85  3.000
 1GE  C55  O54  C37  118.64  3.000
 1GE  H26  C55  H25  108.92  3.000
 1GE  H26  C55  H24  108.94  3.000
 1GE  H25  C55  H24  108.88  3.000
 1GE  H26  C55  O54  111.67  3.000
 1GE  H25  C55  O54  111.77  3.000
 1GE  H24  C55  O54  106.57  3.000
 1GE  H27  O59  C36  110.26  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
 1GE  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 1GE  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 1GE  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 1GE  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 1GE  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 1GE  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 1GE  CONST_07  C26  C25  C24  C18     0.00   0.0  0
 1GE  CONST_08  C26  C27  C19  C18     0.00   0.0  0
 1GE  CONST_09  C25  C24  C18  C19     0.00   0.0  0
 1GE  CONST_10  C25  C26  C27  C19     0.00   0.0  0
 1GE  CONST_11  C27  C19  C18  C24     0.00   0.0  0
 1GE  CONST_12  C27  C26  C25  C24     0.00   0.0  0
 1GE  CONST_13  C36  C35  C34  C32     0.00   0.0  0
 1GE  CONST_16  C36  C37  C38  C32     0.00   0.0  0
 1GE  CONST_17  C37  C36  C35  C34     0.00   0.0  0
 1GE  CONST_18  C45  C46  C41  C34   180.00   0.0  0
 1GE  CONST_19  C43  C42  C41  C34   180.00   0.0  0
 1GE  CONST_20  C37  C38  C32  C34     0.00   0.0  0
 1GE  CONST_21  C38  C37  C36  C35     0.00   0.0  0
 1GE  CONST_24  C38  C32  C34  C35     0.00   0.0  0
 1GE  CONST_25  C41  C34  C35  C36   180.00   0.0  0
 1GE  CONST_26  C41  C34  C32  C38   180.00   0.0  0
 1GE  CONST_27  C44  C45  C46  C41     0.00   0.0  0
 1GE  CONST_28  C44  C43  C42  C41     0.00   0.0  0
 1GE  CONST_29  C45  C46  C41  C42     0.00   0.0  0
 1GE  CONST_30  C45  C44  C43  C42     0.00   0.0  0
 1GE  CONST_31  C46  C45  C44  C43     0.00   0.0  0
 1GE  CONST_32  C46  C41  C42  C43     0.00   0.0  0
 1GE  CONST_33  C35  C34  C32  C14   180.00   0.0  0
 1GE  CONST_34  C41  C34  C32  C14     0.00   0.0  0
 1GE  CONST_35  C37  C38  C32  C14   180.00   0.0  0
 1GE  CONST_36  C10  C1   C2   C3    180.00   0.0  0
 1GE  CONST_37  C10  C1   C6   C5    180.00   0.0  0
 1GE  CONST_38  O54  C37  C38  C32   180.00   0.0  0
 1GE  CONST_39  O59  C36  C35  C34   180.00   0.0  0
 1GE  CONST_40  O54  C37  C36  C35   180.00   0.0  0
 1GE  CONST_41  O59  C36  C37  C38   180.00   0.0  0
 1GE  CONST_42  C51  C44  C43  C42   180.00   0.0  0
 1GE  CONST_43  C51  C44  C45  C46   180.00   0.0  0
 1GE  CONST_44  H2   C3   C2   C1    180.00   0.0  0
 1GE  CONST_45  H3   C6   C1   C2    180.00   0.0  0
 1GE  CONST_46  H1   C2   C3   C4    180.00   0.0  0
 1GE  CONST_47  H18  C38  C32  C14     0.00   0.0  0
 1GE  CONST_48  H16  C27  C19  C16     0.00   0.0  0
 1GE  CONST_49  H13  C24  C18  C17     0.00   0.0  0
 1GE  CONST_50  H14  C25  C24  C18   180.00   0.0  0
 1GE  CONST_51  H15  C26  C27  C19   180.00   0.0  0
 1GE  CONST_52  H17  C35  C34  C32   180.00   0.0  0
 1GE  CONST_53  H22  C46  C41  C34     0.00   0.0  0
 1GE  CONST_54  H19  C42  C41  C34     0.00   0.0  0
 1GE  CONST_55  H21  C45  C46  C41   180.00   0.0  0
 1GE  CONST_56  H20  C43  C42  C41   180.00   0.0  0
 1GE  CONST_57  H4   N11  C10  C1    180.00   0.0  0
 1GE  CONST_58  H5   N12  C10  C1    180.00   0.0  0
 1GE  CONST_60  H23  O52  C51  C44   180.00   0.0  0
 1GE  Var_01    C14  N13  C4   C3   -161.65  30.0  1
 1GE  Var_02    C24  C18  C17  C15   157.74  30.0  1
 1GE  Var_03    N11  C10  C1   C2    -22.21  30.0  2
 1GE  Var_04    O53  C51  C44  C43   179.89  30.0  2
 1GE  Var_05    H24  C55  O54  C37   178.19  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
 1GE  chir_01  C14  C32  N13  C15  positiv
 1GE  chir_02  C15  C14  C17  C16  positiv
 1GE  chir_03  C16  C15  C5   C19  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
 1GE  plan-1  C14  0.020
 1GE  plan-1  C32  0.020
 1GE  plan-1  C34  0.020
 1GE  plan-1  C35  0.020
 1GE  plan-1  C36  0.020
 1GE  plan-1  C37  0.020
 1GE  plan-1  C38  0.020
 1GE  plan-1  C41  0.020
 1GE  plan-1  O54  0.020
 1GE  plan-1  O59  0.020
 1GE  plan-1  H17  0.020
 1GE  plan-1  H18  0.020
 1GE  plan-2  C34  0.020
 1GE  plan-2  C41  0.020
 1GE  plan-2  C42  0.020
 1GE  plan-2  C43  0.020
 1GE  plan-2  C44  0.020
 1GE  plan-2  C45  0.020
 1GE  plan-2  C46  0.020
 1GE  plan-2  C51  0.020
 1GE  plan-2  H19  0.020
 1GE  plan-2  H20  0.020
 1GE  plan-2  H21  0.020
 1GE  plan-2  H22  0.020
 1GE  plan-3  C1   0.020
 1GE  plan-3  C2   0.020
 1GE  plan-3  C3   0.020
 1GE  plan-3  C4   0.020
 1GE  plan-3  C5   0.020
 1GE  plan-3  C6   0.020
 1GE  plan-3  C10  0.020
 1GE  plan-3  N13  0.020
 1GE  plan-3  C16  0.020
 1GE  plan-3  H1   0.020
 1GE  plan-3  H2   0.020
 1GE  plan-3  H3   0.020
 1GE  plan-4  C16  0.020
 1GE  plan-4  C17  0.020
 1GE  plan-4  C18  0.020
 1GE  plan-4  C19  0.020
 1GE  plan-4  C24  0.020
 1GE  plan-4  C25  0.020
 1GE  plan-4  C26  0.020
 1GE  plan-4  C27  0.020
 1GE  plan-4  H13  0.020
 1GE  plan-4  H14  0.020
 1GE  plan-4  H15  0.020
 1GE  plan-4  H16  0.020
 1GE  plan-5  C1   0.020
 1GE  plan-5  C10  0.020
 1GE  plan-5  N11  0.020
 1GE  plan-5  N12  0.020
 1GE  plan-5  H4   0.020
 1GE  plan-5  H5   0.020
 1GE  plan-5  H6   0.020
 1GE  plan-6  C44  0.020
 1GE  plan-6  C51  0.020
 1GE  plan-6  O52  0.020
 1GE  plan-6  O53  0.020
 1GE  plan-6  H23  0.020

