# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:51:26 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoylbiphenyl-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c3cccc(c3)c4ccc(cc4C(O)=O)C(N)=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
 1T6  1T6  '3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoylbiphenyl-2-carboxylic acid'  ligand  66  38  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1T6
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
 1T6  C13  C  CR16  0  -0.375  -1.6839  -0.3348  -0.0552
 1T6  C18  C  CR6   0  -0.032  -6.5705   1.0615   0.7335
 1T6  C17  C  CR6   0   0.101  -4.1429   0.0032  -0.2170
 1T6  C16  C  CR6   0   0.095  -2.8619  -0.4658  -0.7860
 1T6  C15  C  CR16  0  -0.337   5.0065  -0.3357   0.8636
 1T6  C19  C  CR6   0   0.034   5.7592  -1.4996   0.9932
 1T6  C20  C  CR6   0  -0.070  -5.3027  -0.7835  -0.1875
 1T6  C21  C  CR6   0   0.179   3.6519   1.9971  -0.3183
 1T6  C22  C  CR6   0   0.151  -0.4603  -0.7260  -0.5842
 1T6  C23  C  CR6   0   0.121   3.6535  -0.3465   0.5669
 1T6  C24  C  CR6   0   0.340   3.0029  -1.5833   0.4116
 1T6  C11  C  CR16  0  -0.313  -0.4189  -1.2569  -1.8700
 1T6  C12  C  CR16  0  -0.350   3.7511  -2.7615   0.5499
 1T6  C27  C  C     0   0.462  -5.2548  -2.2333  -0.5277
 1T6  C1   C  CR16  0  -0.274   5.0431   3.8725  -1.8817
 1T6  C2   C  CR16  0  -0.235   4.5289   4.2312  -0.6467
 1T6  C3   C  CR16  0  -0.243   4.8596   2.5726  -2.3416
 1T6  C4   C  CR16  0  -0.226  -1.5856  -1.3814  -2.6107
 1T6  C5   C  CR16  0  -0.309  -2.8022  -0.9874  -2.0757
 1T6  C6   C  CR16  0  -0.280  -4.2237   1.3096   0.2580
 1T6  C7   C  CR16  0  -0.263  -5.4134   1.8330   0.7348
 1T6  C8   C  CR16  0  -0.302   5.1004  -2.7199   0.8323
 1T6  C9   C  CR16  0  -0.342   3.8397   3.3010   0.1268
 1T6  C10  C  CR16  0  -0.291   4.1734   1.6518  -1.5681
 1T6  C14  C  CR16  0  -0.272  -6.4988  -0.2482   0.2750
 1T6  C25  C  C     0   0.328   7.2062  -1.4116   1.3044
 1T6  C28  C  CH2   0  -0.420   1.5520   0.7069  -0.2833
 1T6  C29  C  CH1   0  -0.133   0.7991  -0.5210   0.2205
 1T6  C30  C  CT    0  -0.202   2.8692   0.9548   0.4746
 1T6  C31  C  CH3   0  -0.671   2.5591   1.4232   1.9020
 1T6  N32  N  N     0  -0.662   7.6645  -0.3522   1.8574
 1T6  N33  N  NH1   0  -0.709   1.6706  -1.6647   0.1031
 1T6  N34  N  NH2   0  -0.827   7.9380  -2.5296   1.0044
 1T6  N35  N  NH2   0  -0.815  -8.0447   2.8866   1.2919
 1T6  O36  O  O     0  -0.478  -8.7622   0.7715   1.5842
 1T6  O37  O  O     0  -0.418  -4.3456  -2.9639  -0.2282
 1T6  O38  O  OH1   0  -0.586  -6.3448  -2.6351  -1.1667
 1T6  H51  H  HCR6  0   0.253  -1.7225   0.0645   0.9524
 1T6  H53  H  HCR6  0   0.242   5.5068   0.6168   0.9919
 1T6  H49  H  HCR6  0   0.254   0.5258  -1.5731  -2.2947
 1T6  H50  H  HCR6  0   0.256   3.2564  -3.7189   0.4337
 1T6  H39  H  HCR6  0   0.253   5.5826   4.5941  -2.4814
 1T6  H40  H  HCR6  0   0.253   4.6619   5.2393  -0.2751
 1T6  H41  H  HCR6  0   0.253   5.2550   2.2760  -3.3047
 1T6  H42  H  HCR6  0   0.259  -1.5466  -1.7836  -3.6148
 1T6  H43  H  HCR6  0   0.256  -3.7029  -1.0705  -2.6718
 1T6  H44  H  HCR6  0   0.271  -3.3415   1.9361   0.2386
 1T6  H45  H  HCR6  0   0.269  -5.4143   2.8481   1.1107
 1T6  H46  H  HCR6  0   0.250   5.6314  -3.6564   0.9493
 1T6  H47  H  HCR6  0   0.250   3.4521   3.6152   1.0859
 1T6  H48  H  HCR6  0   0.247   4.0464   0.6415  -1.9394
 1T6  H52  H  HCR6  0   0.276  -7.3895  -0.8610   0.3027
 1T6  H54  H  HCH2  0   0.254   1.7549   0.5672  -1.3485
 1T6  H55  H  HCH2  0   0.261   0.9121   1.5875  -0.1968
 1T6  H56  H  HCH1  0   0.250   0.5014  -0.3563   1.2655
 1T6  H59  H  HCH3  0   0.235   1.8993   2.2933   1.9077
 1T6  H58  H  HCH3  0   0.250   2.0674   0.6339   2.4696
 1T6  H57  H  HCH3  0   0.244   3.4714   1.6832   2.4404
 1T6  H60  H  H     0   0.318   8.6724  -0.4094   1.9756
 1T6  H61  H  HNH1  0   0.383   1.2391  -2.5615   0.2643
 1T6  H63  H  HNH2  0   0.391   7.6309  -3.1030   0.2360
 1T6  H64  H  HNH2  0   0.416  -7.3765   3.5317   0.9083
 1T6  H65  H  HNH2  0   0.408  -8.9152   3.2737   1.6182
 1T6  H66  H  HOH1  0   0.489  -6.3115  -3.5935  -1.3096
 1T6  H62  H  HNH2  0   0.387   8.9408  -2.4487   1.0633
 1T6  C26  C  C     0   0.498  -7.8897   1.5570   1.2404

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
 1T6  C3   C10  aromatic  1.385  0.020  1.385
 1T6  C3   C1   aromatic  1.391  0.020  1.391
 1T6  C10  C21  aromatic  1.398  0.020  1.398
 1T6  C1   C2   aromatic  1.385  0.020  1.385
 1T6  C31  C30  single    1.534  0.020  1.534
 1T6  C21  C30  single    1.526  0.020  1.526
 1T6  C21  C9   aromatic  1.391  0.020  1.391
 1T6  C2   C9   aromatic  1.392  0.020  1.392
 1T6  C30  C28  single    1.540  0.020  1.540
 1T6  C30  C23  single    1.522  0.020  1.522
 1T6  C28  C29  single    1.526  0.020  1.526
 1T6  C11  C4   aromatic  1.388  0.020  1.388
 1T6  C11  C22  aromatic  1.392  0.020  1.392
 1T6  C4   C5   aromatic  1.386  0.020  1.386
 1T6  C29  C22  single    1.509  0.020  1.509
 1T6  C29  N33  single    1.443  0.020  1.443
 1T6  C22  C13  aromatic  1.389  0.020  1.389
 1T6  C23  C15  aromatic  1.385  0.020  1.385
 1T6  C23  C24  aromatic  1.406  0.020  1.406
 1T6  C15  C19  aromatic  1.392  0.020  1.392
 1T6  C5   C16  aromatic  1.392  0.020  1.392
 1T6  N32  C25  double    1.280  0.020  1.280
 1T6  C13  C16  aromatic  1.392  0.020  1.392
 1T6  N33  C24  single    1.370  0.020  1.370
 1T6  C16  C17  single    1.478  0.020  1.478
 1T6  C24  C12  aromatic  1.403  0.020  1.403
 1T6  C19  C25  single    1.483  0.020  1.483
 1T6  C19  C8   aromatic  1.396  0.020  1.396
 1T6  C25  N34  single    1.369  0.020  1.369
 1T6  C6   C17  aromatic  1.392  0.020  1.392
 1T6  C6   C7   aromatic  1.384  0.020  1.384
 1T6  C17  C20  aromatic  1.402  0.020  1.402
 1T6  C12  C8   aromatic  1.379  0.020  1.379
 1T6  C7   C18  aromatic  1.391  0.020  1.391
 1T6  C20  C27  single    1.490  0.020  1.490
 1T6  C20  C14  aromatic  1.390  0.020  1.390
 1T6  O37  C27  double    1.204  0.020  1.204
 1T6  C27  O38  single    1.326  0.020  1.326
 1T6  C18  C14  aromatic  1.389  0.020  1.389
 1T6  C18  C26  single    1.498  0.020  1.498
 1T6  O36  C26  double    1.223  0.020  1.223
 1T6  C26  N35  single    1.340  0.020  1.340
 1T6  C13  H51  single    0.930  0.020  1.080
 1T6  C15  H53  single    0.930  0.020  1.080
 1T6  C11  H49  single    0.930  0.020  1.080
 1T6  C12  H50  single    0.930  0.020  1.080
 1T6  C1   H39  single    0.930  0.020  1.080
 1T6  C2   H40  single    0.930  0.020  1.080
 1T6  C3   H41  single    0.930  0.020  1.080
 1T6  C4   H42  single    0.930  0.020  1.080
 1T6  C5   H43  single    0.930  0.020  1.080
 1T6  C6   H44  single    0.930  0.020  1.080
 1T6  C7   H45  single    0.930  0.020  1.080
 1T6  C8   H46  single    0.930  0.020  1.080
 1T6  C9   H47  single    0.930  0.020  1.080
 1T6  C10  H48  single    0.930  0.020  1.080
 1T6  C14  H52  single    0.930  0.020  1.080
 1T6  C28  H54  single    0.970  0.020  1.090
 1T6  C28  H55  single    0.970  0.020  1.090
 1T6  C29  H56  single    0.970  0.020  1.090
 1T6  C31  H59  single    0.970  0.020  1.090
 1T6  C31  H58  single    0.970  0.020  1.090
 1T6  C31  H57  single    0.970  0.020  1.090
 1T6  N32  H60  single    0.890  0.020  1.040
 1T6  N33  H61  single    0.890  0.020  1.040
 1T6  N34  H63  single    0.890  0.020  1.040
 1T6  N35  H64  single    0.860  0.020  1.020
 1T6  N35  H65  single    0.860  0.020  1.020
 1T6  O38  H66  single    0.850  0.020  0.980
 1T6  N34  H62  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
 1T6  H51  C13  C22  119.26  3.000
 1T6  H51  C13  C16  119.48  3.000
 1T6  C22  C13  C16  121.25  3.000
 1T6  C26  C18  C14  117.97  3.000
 1T6  C26  C18  C7   123.30  3.000
 1T6  C14  C18  C7   118.70  3.000
 1T6  C6   C17  C20  118.12  3.000
 1T6  C20  C17  C16  123.17  3.000
 1T6  C6   C17  C16  118.64  3.000
 1T6  C5   C16  C17  120.83  3.000
 1T6  C17  C16  C13  120.09  3.000
 1T6  C5   C16  C13  119.02  3.000
 1T6  H53  C15  C23  118.89  3.000
 1T6  H53  C15  C19  118.31  3.000
 1T6  C23  C15  C19  122.79  3.000
 1T6  C25  C19  C8   122.45  3.000
 1T6  C8   C19  C15  117.71  3.000
 1T6  C25  C19  C15  119.84  3.000
 1T6  C14  C20  C27  118.59  3.000
 1T6  C14  C20  C17  120.20  3.000
 1T6  C27  C20  C17  120.98  3.000
 1T6  C30  C21  C10  119.17  3.000
 1T6  C30  C21  C9   122.92  3.000
 1T6  C10  C21  C9   117.87  3.000
 1T6  C29  C22  C11  121.32  3.000
 1T6  C29  C22  C13  119.60  3.000
 1T6  C11  C22  C13  119.04  3.000
 1T6  C30  C23  C24  120.46  3.000
 1T6  C24  C23  C15  118.84  3.000
 1T6  C30  C23  C15  120.64  3.000
 1T6  N33  C24  C12  119.41  3.000
 1T6  C12  C24  C23  118.76  3.000
 1T6  N33  C24  C23  121.81  3.000
 1T6  H49  C11  C4   119.86  3.000
 1T6  H49  C11  C22  119.98  3.000
 1T6  C4   C11  C22  120.16  3.000
 1T6  H50  C12  C8   119.68  3.000
 1T6  H50  C12  C24  119.20  3.000
 1T6  C8   C12  C24  121.11  3.000
 1T6  O38  C27  O37  123.83  3.000
 1T6  O38  C27  C20  112.24  3.000
 1T6  O37  C27  C20  123.91  3.000
 1T6  H39  C1   C3   120.37  3.000
 1T6  H39  C1   C2   120.43  3.000
 1T6  C3   C1   C2   119.20  3.000
 1T6  H40  C2   C9   119.49  3.000
 1T6  H40  C2   C1   120.11  3.000
 1T6  C9   C2   C1   120.40  3.000
 1T6  H41  C3   C10  119.73  3.000
 1T6  H41  C3   C1   120.13  3.000
 1T6  C10  C3   C1   120.14  3.000
 1T6  H42  C4   C5   119.69  3.000
 1T6  H42  C4   C11  119.89  3.000
 1T6  C5   C4   C11  120.42  3.000
 1T6  H43  C5   C4   119.70  3.000
 1T6  H43  C5   C16  120.19  3.000
 1T6  C4   C5   C16  120.10  3.000
 1T6  H44  C6   C7   119.20  3.000
 1T6  H44  C6   C17  119.32  3.000
 1T6  C7   C6   C17  121.47  3.000
 1T6  H45  C7   C6   118.35  3.000
 1T6  H45  C7   C18  121.32  3.000
 1T6  C6   C7   C18  120.33  3.000
 1T6  H46  C8   C12  118.41  3.000
 1T6  H46  C8   C19  120.80  3.000
 1T6  C12  C8   C19  120.77  3.000
 1T6  H47  C9   C2   118.44  3.000
 1T6  H47  C9   C21  120.53  3.000
 1T6  C2   C9   C21  121.03  3.000
 1T6  H48  C10  C3   119.12  3.000
 1T6  H48  C10  C21  119.53  3.000
 1T6  C3   C10  C21  121.35  3.000
 1T6  H52  C14  C20  119.94  3.000
 1T6  H52  C14  C18  118.89  3.000
 1T6  C20  C14  C18  121.15  3.000
 1T6  N34  C25  N32  125.38  3.000
 1T6  N34  C25  C19  115.29  3.000
 1T6  N32  C25  C19  119.29  3.000
 1T6  H55  C28  H54  106.80  3.000
 1T6  H55  C28  C30  109.42  3.000
 1T6  H54  C28  C30  109.96  3.000
 1T6  H55  C28  C29  109.49  3.000
 1T6  H54  C28  C29  108.09  3.000
 1T6  C30  C28  C29  112.90  3.000
 1T6  H56  C29  N33  111.09  3.000
 1T6  H56  C29  C28  109.09  3.000
 1T6  N33  C29  C28  108.24  3.000
 1T6  H56  C29  C22  107.55  3.000
 1T6  N33  C29  C22  110.68  3.000
 1T6  C28  C29  C22  110.19  3.000
 1T6  C31  C30  C28  109.53  3.000
 1T6  C28  C30  C23  109.45  3.000
 1T6  C31  C30  C23  107.99  3.000
 1T6  C23  C30  C21  110.56  3.000
 1T6  C28  C30  C21  107.04  3.000
 1T6  C31  C30  C21  112.26  3.000
 1T6  H57  C31  H58  107.04  3.000
 1T6  H57  C31  H59  108.24  3.000
 1T6  H58  C31  H59  107.57  3.000
 1T6  H57  C31  C30  111.28  3.000
 1T6  H58  C31  C30  110.78  3.000
 1T6  H59  C31  C30  111.73  3.000
 1T6  H60  N32  C25  111.03  3.000
 1T6  H61  N33  C29  115.70  3.000
 1T6  H61  N33  C24  115.67  3.000
 1T6  C29  N33  C24  121.47  3.000
 1T6  H62  N34  H63  113.19  3.000
 1T6  H62  N34  C25  116.97  3.000
 1T6  H63  N34  C25  117.98  3.000
 1T6  H65  N35  H64  116.85  3.000
 1T6  H65  N35  C26  119.61  3.000
 1T6  H64  N35  C26  123.06  3.000
 1T6  H66  O38  C27  110.02  3.000
 1T6  O36  C26  N35  122.95  3.000
 1T6  N35  C26  C18  116.32  3.000
 1T6  O36  C26  C18  120.73  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
 1T6  CONST_01  C4   C11  C22  C13     0.00   0.0  0
 1T6  CONST_02  C4   C5   C16  C13     0.00   0.0  0
 1T6  CONST_05  C17  C6   C7   C18     0.00   0.0  0
 1T6  CONST_06  C17  C20  C14  C18     0.00   0.0  0
 1T6  CONST_07  C4   C5   C16  C17   180.00   0.0  0
 1T6  CONST_08  C22  C13  C16  C17   180.00   0.0  0
 1T6  CONST_09  C11  C4   C5   C16     0.00   0.0  0
 1T6  CONST_10  C11  C22  C13  C16     0.00   0.0  0
 1T6  CONST_11  C7   C6   C17  C16   180.00   0.0  0
 1T6  CONST_12  C14  C20  C17  C16   180.00   0.0  0
 1T6  CONST_13  C12  C24  C23  C15     0.00   0.0  0
 1T6  CONST_14  C12  C8   C19  C15     0.00   0.0  0
 1T6  CONST_15  C24  C23  C15  C19     0.00   0.0  0
 1T6  CONST_16  C24  C12  C8   C19     0.00   0.0  0
 1T6  CONST_18  C7   C6   C17  C20     0.00   0.0  0
 1T6  CONST_19  C7   C18  C14  C20     0.00   0.0  0
 1T6  CONST_20  C1   C3   C10  C21     0.00   0.0  0
 1T6  CONST_21  C1   C2   C9   C21     0.00   0.0  0
 1T6  CONST_22  C5   C4   C11  C22     0.00   0.0  0
 1T6  CONST_23  C5   C16  C13  C22     0.00   0.0  0
 1T6  CONST_24  C8   C19  C15  C23     0.00   0.0  0
 1T6  CONST_25  C8   C12  C24  C23     0.00   0.0  0
 1T6  CONST_26  C10  C3   C1   C2      0.00   0.0  0
 1T6  CONST_27  C10  C21  C9   C2      0.00   0.0  0
 1T6  CONST_28  C9   C21  C10  C3      0.00   0.0  0
 1T6  CONST_29  C9   C2   C1   C3      0.00   0.0  0
 1T6  CONST_31  C14  C20  C17  C6      0.00   0.0  0
 1T6  CONST_32  C14  C18  C7   C6      0.00   0.0  0
 1T6  CONST_33  C29  C22  C13  C16   180.00   0.0  0
 1T6  CONST_34  C30  C21  C9   C2    180.00   0.0  0
 1T6  CONST_35  C30  C21  C10  C3    180.00   0.0  0
 1T6  CONST_36  C29  C22  C11  C4    180.00   0.0  0
 1T6  CONST_37  C27  C20  C14  C18   180.00   0.0  0
 1T6  CONST_38  C27  C20  C17  C16     0.00   0.0  0
 1T6  CONST_39  C26  C18  C14  C20   180.00   0.0  0
 1T6  CONST_40  C25  C19  C15  C23   180.00   0.0  0
 1T6  CONST_41  C25  C19  C8   C12   180.00   0.0  0
 1T6  CONST_42  C6   C17  C20  C27   180.00   0.0  0
 1T6  CONST_43  C26  C18  C7   C6    180.00   0.0  0
 1T6  CONST_44  H49  C11  C22  C13   180.00   0.0  0
 1T6  CONST_45  H43  C5   C16  C13   180.00   0.0  0
 1T6  CONST_46  H44  C6   C7   C18   180.00   0.0  0
 1T6  CONST_47  H51  C13  C16  C17     0.00   0.0  0
 1T6  CONST_48  H45  C7   C6   C17   180.00   0.0  0
 1T6  CONST_49  H52  C14  C20  C17   180.00   0.0  0
 1T6  CONST_50  H42  C4   C5   C16   180.00   0.0  0
 1T6  CONST_51  H46  C8   C19  C15   180.00   0.0  0
 1T6  CONST_52  H50  C12  C8   C19   180.00   0.0  0
 1T6  CONST_53  H41  C3   C10  C21   180.00   0.0  0
 1T6  CONST_54  H40  C2   C9   C21   180.00   0.0  0
 1T6  CONST_55  H53  C15  C23  C24   180.00   0.0  0
 1T6  CONST_56  H48  C10  C3   C1    180.00   0.0  0
 1T6  CONST_57  H47  C9   C2   C1    180.00   0.0  0
 1T6  CONST_58  H39  C1   C2   C9    180.00   0.0  0
 1T6  CONST_59  H64  N35  C26  C18     0.00   0.0  0
 1T6  CONST_60  H65  N35  C26  C18   180.00   0.0  0
 1T6  CONST_61  H60  N32  C25  C19   180.00   0.0  0
 1T6  CONST_63  H62  N34  C25  C19   180.00   0.0  0
 1T6  CONST_64  H66  O38  C27  C20   180.00   0.0  0
 1T6  Var_01    C29  N33  C24  C23   -14.42  30.0  1
 1T6  Var_02    O37  C27  C20  C17    37.30  30.0  2
 1T6  Var_03    N32  C25  C19  C15    21.96  30.0  2
 1T6  Var_04    O36  C26  C18  C7   -158.58  30.0  2

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
 1T6  chir_01  C29  C28  C22  N33  negativ
 1T6  chir_02  C30  C21  C28  C23  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
 1T6  plan-1  C13  0.020
 1T6  plan-1  C17  0.020
 1T6  plan-1  C16  0.020
 1T6  plan-1  C22  0.020
 1T6  plan-1  C11  0.020
 1T6  plan-1  C4   0.020
 1T6  plan-1  C5   0.020
 1T6  plan-1  C29  0.020
 1T6  plan-1  H51  0.020
 1T6  plan-1  H49  0.020
 1T6  plan-1  H42  0.020
 1T6  plan-1  H43  0.020
 1T6  plan-2  C21  0.020
 1T6  plan-2  C1   0.020
 1T6  plan-2  C2   0.020
 1T6  plan-2  C3   0.020
 1T6  plan-2  C9   0.020
 1T6  plan-2  C10  0.020
 1T6  plan-2  C30  0.020
 1T6  plan-2  H39  0.020
 1T6  plan-2  H40  0.020
 1T6  plan-2  H41  0.020
 1T6  plan-2  H47  0.020
 1T6  plan-2  H48  0.020
 1T6  plan-3  C15  0.020
 1T6  plan-3  C19  0.020
 1T6  plan-3  C23  0.020
 1T6  plan-3  C24  0.020
 1T6  plan-3  C12  0.020
 1T6  plan-3  C8   0.020
 1T6  plan-3  C25  0.020
 1T6  plan-3  C30  0.020
 1T6  plan-3  N33  0.020
 1T6  plan-3  H53  0.020
 1T6  plan-3  H50  0.020
 1T6  plan-3  H46  0.020
 1T6  plan-4  C18  0.020
 1T6  plan-4  C17  0.020
 1T6  plan-4  C16  0.020
 1T6  plan-4  C20  0.020
 1T6  plan-4  C27  0.020
 1T6  plan-4  C6   0.020
 1T6  plan-4  C7   0.020
 1T6  plan-4  C14  0.020
 1T6  plan-4  H44  0.020
 1T6  plan-4  H45  0.020
 1T6  plan-4  H52  0.020
 1T6  plan-4  C26  0.020
 1T6  plan-5  C18  0.020
 1T6  plan-5  N35  0.020
 1T6  plan-5  O36  0.020
 1T6  plan-5  H64  0.020
 1T6  plan-5  H65  0.020
 1T6  plan-5  C26  0.020
 1T6  plan-6  C19  0.020
 1T6  plan-6  C25  0.020
 1T6  plan-6  N32  0.020
 1T6  plan-6  N34  0.020
 1T6  plan-6  H60  0.020
 1T6  plan-6  H63  0.020
 1T6  plan-6  H62  0.020
 1T6  plan-7  C20  0.020
 1T6  plan-7  C27  0.020
 1T6  plan-7  O37  0.020
 1T6  plan-7  O38  0.020
 1T6  plan-7  H66  0.020

