# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 20:10:26 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N[C@@H](CSC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2
#
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
 D7J  D7J  'tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate'  ligand  72  34  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D7J
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
 D7J  C01  C  CH3   0  -0.674  -2.3752   5.2828   0.4962
 D7J  C02  C  CH1   0  -0.077  -2.5337   4.0085  -0.3189
 D7J  C03  C  CH3   0  -0.648  -1.7086   4.0842  -1.5967
 D7J  C05  C  CH1   0  -0.223  -2.5588   1.5855   0.0476
 D7J  C06  C  CH2   0  -0.545  -1.8505   0.4811   0.8295
 D7J  C08  C  CH2   0  -0.547   0.5019  -0.9585   1.1747
 D7J  C09  C  CH1   0  -0.081   1.8631  -1.2643   0.5598
 D7J  C10  C  CH2   0  -0.510   2.4165  -2.5926   1.0990
 D7J  C11  C  CR6   0   0.145   3.7354  -2.9395   0.4704
 D7J  C12  C  CR16  0  -0.308   4.9340  -2.5385   1.0554
 D7J  C13  C  CR16  0  -0.232   6.1502  -2.8047   0.4407
 D7J  C14  C  CR16  0  -0.271   6.1852  -3.4818  -0.7705
 D7J  C15  C  CR16  0  -0.242   4.9966  -3.8934  -1.3599
 D7J  C16  C  CR16  0  -0.300   3.7835  -3.6203  -0.7437
 D7J  C21  C  CT    0   0.192   5.3960   1.9398  -0.4344
 D7J  C22  C  CH3   0  -0.672   4.6725   2.9389  -1.3298
 D7J  C23  C  CH3   0  -0.665   6.3075   1.0147  -1.2339
 D7J  C24  C  CH3   0  -0.660   6.2142   2.6869   0.6126
 D7J  C25  C  C     0   0.552  -4.0699   1.3834   0.2263
 D7J  C29  C  CR6   0   0.032  -6.2188  -1.1796  -0.3390
 D7J  C30  C  CR16  0  -0.179  -5.7363  -1.6784   0.8673
 D7J  C31  C  CR16  0  -0.316  -5.9146  -3.0187   1.1625
 D7J  C32  C  CR16  0  -0.070  -6.5729  -3.8201   0.2390
 D7J  C34  C  CR16  0  -0.107  -6.8575  -2.0740  -1.1885
 D7J  N04  N  NH1   0  -0.574  -2.1050   2.8755   0.4963
 D7J  N17  N  NH1   0  -0.654   2.7848  -0.1799   0.7966
 D7J  N27  N  NH1   0  -0.617  -4.6682   0.6778  -0.7455
 D7J  N33  N  N     0  -0.400  -7.0375  -3.3618  -0.9155
 D7J  O19  O  O     0  -0.508   3.4292   0.1303  -1.3612
 D7J  O20  O  O2    0  -0.505   4.4506   1.1851   0.3644
 D7J  O26  O  O     0  -0.492  -4.6504   1.8157   1.2115
 D7J  S07  S  S2    0  -0.001  -0.0579   0.6810   0.6255
 D7J  H1   H  HCH3  0   0.232  -2.6842   6.1527  -0.0832
 D7J  H2   H  HCH3  0   0.229  -2.9859   5.2547   1.4014
 D7J  H3   H  HCH3  0   0.222  -1.3344   5.4262   0.7932
 D7J  H4   H  HCH1  0   0.200  -3.5955   3.9243  -0.6021
 D7J  H5   H  HCH3  0   0.228  -1.7960   3.1813  -2.2031
 D7J  H6   H  HCH3  0   0.224  -2.0391   4.9197  -2.2150
 D7J  H7   H  HCH3  0   0.218  -0.6527   4.2273  -1.3602
 D7J  H8   H  HCH1  0   0.263  -2.2953   1.4684  -1.0082
 D7J  H9   H  HCH2  0   0.268  -2.1202   0.5314   1.8873
 D7J  H10  H  HCH2  0   0.273  -2.1522  -0.4979   0.4516
 D7J  H11  H  HCH2  0   0.272  -0.2149  -1.7160   0.8525
 D7J  H12  H  HCH2  0   0.260   0.5514  -0.9925   2.2660
 D7J  H13  H  HCH1  0   0.268   1.7387  -1.3488  -0.5198
 D7J  H14  H  HCH2  0   0.248   2.5220  -2.5205   2.1853
 D7J  H15  H  HCH2  0   0.255   1.6821  -3.3784   0.9046
 D7J  H16  H  HCR6  0   0.242   4.9177  -2.0134   2.0034
 D7J  H17  H  HCR6  0   0.248   7.0722  -2.4840   0.9090
 D7J  H18  H  HCR6  0   0.250   7.1328  -3.6911  -1.2499
 D7J  H19  H  HCR6  0   0.249   5.0145  -4.4292  -2.3008
 D7J  H20  H  HCR6  0   0.242   2.8596  -3.9401  -1.2126
 D7J  H21  H  HCH3  0   0.233   4.0228   3.5910  -0.7433
 D7J  H22  H  HCH3  0   0.232   5.4063   3.5703  -1.8322
 D7J  H23  H  HCH3  0   0.245   4.0738   2.4513  -2.0963
 D7J  H24  H  HCH3  0   0.228   7.1370   1.5956  -1.6392
 D7J  H25  H  HCH3  0   0.235   6.7265   0.2356  -0.5953
 D7J  H26  H  HCH3  0   0.245   5.7919   0.5379  -2.0633
 D7J  H27  H  HCH3  0   0.236   5.5802   3.3220   1.2333
 D7J  H28  H  HCH3  0   0.236   6.7534   1.9965   1.2630
 D7J  H29  H  HCH3  0   0.229   6.9481   3.3261   0.1214
 D7J  H30  H  HCH2  0   0.275  -6.4900   0.4445  -1.7043
 D7J  H31  H  HCH2  0   0.274  -6.5869   0.9069  -0.0168
 D7J  H32  H  HCR6  0   0.267  -5.2317  -1.0289   1.5727
 D7J  H33  H  HCR6  0   0.273  -5.5522  -3.4394   2.0903
 D7J  H34  H  HCR6  0   0.265  -6.7281  -4.8737   0.4428
 D7J  H35  H  HCR6  0   0.260  -7.2416  -1.7262  -2.1429
 D7J  H36  H  HNH1  0   0.345  -2.4153   3.0111   1.4521
 D7J  H38  H  HNH1  0   0.390   3.0258   0.0267   1.7542
 D7J  H39  H  HNH1  0   0.406  -4.1075   0.3441  -1.5134
 D7J  C18  C  C     0   0.775   3.5571   0.3567  -0.1772
 D7J  C28  C  CH2   0  -0.383  -6.0540   0.2675  -0.7202

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
 D7J  C24  C21  single    1.524  0.020  1.524
 D7J  O19  C18  double    1.212  0.020  1.212
 D7J  C14  C13  aromatic  1.388  0.020  1.388
 D7J  C14  C15  aromatic  1.389  0.020  1.389
 D7J  C23  C21  single    1.525  0.020  1.525
 D7J  C13  C12  aromatic  1.389  0.020  1.389
 D7J  C21  C22  single    1.524  0.020  1.524
 D7J  C21  O20  single    1.450  0.020  1.450
 D7J  C18  O20  single    1.333  0.020  1.333
 D7J  C18  N17  single    1.354  0.020  1.354
 D7J  C15  C16  aromatic  1.388  0.020  1.388
 D7J  C12  C11  aromatic  1.393  0.020  1.393
 D7J  C16  C11  aromatic  1.393  0.020  1.393
 D7J  C11  C10  single    1.502  0.020  1.502
 D7J  N17  C09  single    1.443  0.020  1.443
 D7J  C10  C09  single    1.537  0.020  1.537
 D7J  C09  C08  single    1.525  0.020  1.525
 D7J  C32  C31  aromatic  1.389  0.020  1.389
 D7J  C32  N33  aromatic  1.326  0.020  1.326
 D7J  C31  C30  aromatic  1.384  0.020  1.384
 D7J  C08  S07  single    1.817  0.020  1.817
 D7J  N33  C34  aromatic  1.329  0.020  1.329
 D7J  C30  C29  aromatic  1.392  0.020  1.392
 D7J  S07  C06  single    1.815  0.020  1.815
 D7J  C34  C29  aromatic  1.389  0.020  1.389
 D7J  C29  C28  single    1.506  0.020  1.506
 D7J  C05  C06  single    1.527  0.020  1.527
 D7J  C05  N04  single    1.439  0.020  1.439
 D7J  C05  C25  single    1.535  0.020  1.535
 D7J  N27  C28  single    1.446  0.020  1.446
 D7J  N27  C25  single    1.342  0.020  1.342
 D7J  N04  C02  single    1.460  0.020  1.460
 D7J  C25  O26  double    1.222  0.020  1.222
 D7J  C01  C02  single    1.521  0.020  1.521
 D7J  C02  C03  single    1.523  0.020  1.523
 D7J  C01  H1   single    0.970  0.020  1.090
 D7J  C01  H2   single    0.970  0.020  1.090
 D7J  C01  H3   single    0.970  0.020  1.090
 D7J  C02  H4   single    0.970  0.020  1.090
 D7J  C03  H5   single    0.970  0.020  1.090
 D7J  C03  H6   single    0.970  0.020  1.090
 D7J  C03  H7   single    0.970  0.020  1.090
 D7J  C05  H8   single    0.970  0.020  1.090
 D7J  C06  H9   single    0.970  0.020  1.090
 D7J  C06  H10  single    0.970  0.020  1.090
 D7J  C08  H11  single    0.970  0.020  1.090
 D7J  C08  H12  single    0.970  0.020  1.090
 D7J  C09  H13  single    0.970  0.020  1.090
 D7J  C10  H14  single    0.970  0.020  1.090
 D7J  C10  H15  single    0.970  0.020  1.090
 D7J  C12  H16  single    0.930  0.020  1.080
 D7J  C13  H17  single    0.930  0.020  1.080
 D7J  C14  H18  single    0.930  0.020  1.080
 D7J  C15  H19  single    0.930  0.020  1.080
 D7J  C16  H20  single    0.930  0.020  1.080
 D7J  C22  H21  single    0.970  0.020  1.090
 D7J  C22  H22  single    0.970  0.020  1.090
 D7J  C22  H23  single    0.970  0.020  1.090
 D7J  C23  H24  single    0.970  0.020  1.090
 D7J  C23  H25  single    0.970  0.020  1.090
 D7J  C23  H26  single    0.970  0.020  1.090
 D7J  C24  H27  single    0.970  0.020  1.090
 D7J  C24  H28  single    0.970  0.020  1.090
 D7J  C24  H29  single    0.970  0.020  1.090
 D7J  C28  H30  single    0.970  0.020  1.090
 D7J  C28  H31  single    0.970  0.020  1.090
 D7J  C30  H32  single    0.930  0.020  1.080
 D7J  C31  H33  single    0.930  0.020  1.080
 D7J  C32  H34  single    0.930  0.020  1.080
 D7J  C34  H35  single    0.930  0.020  1.080
 D7J  N04  H36  single    0.890  0.020  1.040
 D7J  N17  H38  single    0.860  0.020  1.020
 D7J  N27  H39  single    0.860  0.020  1.020

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
 D7J  H3   C01  H2   108.11  3.000
 D7J  H3   C01  H1   108.06  3.000
 D7J  H2   C01  H1   107.62  3.000
 D7J  H3   C01  C02  110.80  3.000
 D7J  H2   C01  C02  111.37  3.000
 D7J  H1   C01  C02  110.75  3.000
 D7J  H4   C02  N04  111.53  3.000
 D7J  H4   C02  C03  108.07  3.000
 D7J  N04  C02  C03  110.36  3.000
 D7J  H4   C02  C01  107.58  3.000
 D7J  C03  C02  C01  110.58  3.000
 D7J  N04  C02  C01  108.68  3.000
 D7J  H7   C03  H6   108.40  3.000
 D7J  H7   C03  H5   107.84  3.000
 D7J  H6   C03  H5   107.14  3.000
 D7J  H7   C03  C02  110.41  3.000
 D7J  H6   C03  C02  110.46  3.000
 D7J  H5   C03  C02  112.44  3.000
 D7J  H8   C05  N04  108.71  3.000
 D7J  H8   C05  C25  109.59  3.000
 D7J  N04  C05  C25  113.08  3.000
 D7J  H8   C05  C06  107.75  3.000
 D7J  C25  C05  C06  107.57  3.000
 D7J  N04  C05  C06  110.01  3.000
 D7J  H10  C06  H9   107.94  3.000
 D7J  H10  C06  S07  109.44  3.000
 D7J  H9   C06  S07  110.33  3.000
 D7J  H10  C06  C05  110.06  3.000
 D7J  H9   C06  C05  110.35  3.000
 D7J  S07  C06  C05  108.71  3.000
 D7J  H12  C08  H11  107.63  3.000
 D7J  H12  C08  S07  110.10  3.000
 D7J  H11  C08  S07  109.55  3.000
 D7J  H12  C08  C09  110.85  3.000
 D7J  H11  C08  C09  109.15  3.000
 D7J  S07  C08  C09  109.52  3.000
 D7J  H13  C09  N17  107.08  3.000
 D7J  H13  C09  C10  108.76  3.000
 D7J  N17  C09  C10  111.23  3.000
 D7J  H13  C09  C08  108.24  3.000
 D7J  C10  C09  C08  110.70  3.000
 D7J  N17  C09  C08  110.70  3.000
 D7J  H15  C10  H14  106.78  3.000
 D7J  H15  C10  C11  110.47  3.000
 D7J  H14  C10  C11  110.26  3.000
 D7J  H15  C10  C09  108.49  3.000
 D7J  H14  C10  C09  109.04  3.000
 D7J  C11  C10  C09  111.66  3.000
 D7J  C16  C11  C12  118.50  3.000
 D7J  C16  C11  C10  120.54  3.000
 D7J  C12  C11  C10  120.90  3.000
 D7J  H16  C12  C13  119.55  3.000
 D7J  H16  C12  C11  119.61  3.000
 D7J  C13  C12  C11  120.84  3.000
 D7J  H17  C13  C14  120.03  3.000
 D7J  H17  C13  C12  119.84  3.000
 D7J  C14  C13  C12  120.13  3.000
 D7J  H18  C14  C15  120.25  3.000
 D7J  H18  C14  C13  120.19  3.000
 D7J  C15  C14  C13  119.56  3.000
 D7J  H19  C15  C16  119.85  3.000
 D7J  H19  C15  C14  120.07  3.000
 D7J  C16  C15  C14  120.08  3.000
 D7J  H20  C16  C15  119.65  3.000
 D7J  H20  C16  C11  119.45  3.000
 D7J  C15  C16  C11  120.90  3.000
 D7J  O20  C21  C24  103.10  3.000
 D7J  O20  C21  C23  111.28  3.000
 D7J  C24  C21  C23  109.67  3.000
 D7J  O20  C21  C22  110.82  3.000
 D7J  C23  C21  C22  111.92  3.000
 D7J  C24  C21  C22  109.69  3.000
 D7J  H23  C22  H22  107.77  3.000
 D7J  H23  C22  H21  108.59  3.000
 D7J  H22  C22  H21  107.59  3.000
 D7J  H23  C22  C21  112.41  3.000
 D7J  H22  C22  C21  109.31  3.000
 D7J  H21  C22  C21  111.01  3.000
 D7J  H26  C23  H25  108.40  3.000
 D7J  H26  C23  H24  108.11  3.000
 D7J  H25  C23  H24  107.80  3.000
 D7J  H26  C23  C21  112.50  3.000
 D7J  H25  C23  C21  110.85  3.000
 D7J  H24  C23  C21  109.04  3.000
 D7J  H29  C24  H28  107.88  3.000
 D7J  H29  C24  H27  107.83  3.000
 D7J  H28  C24  H27  108.45  3.000
 D7J  H29  C24  C21  109.82  3.000
 D7J  H28  C24  C21  111.38  3.000
 D7J  H27  C24  C21  111.35  3.000
 D7J  O26  C25  N27  123.91  3.000
 D7J  O26  C25  C05  120.98  3.000
 D7J  N27  C25  C05  115.08  3.000
 D7J  C34  C29  C30  117.30  3.000
 D7J  C34  C29  C28  120.96  3.000
 D7J  C30  C29  C28  121.74  3.000
 D7J  H32  C30  C31  120.11  3.000
 D7J  H32  C30  C29  120.72  3.000
 D7J  C31  C30  C29  119.17  3.000
 D7J  H33  C31  C32  120.33  3.000
 D7J  H33  C31  C30  121.11  3.000
 D7J  C32  C31  C30  118.56  3.000
 D7J  H34  C32  N33  116.70  3.000
 D7J  H34  C32  C31  120.24  3.000
 D7J  N33  C32  C31  123.06  3.000
 D7J  H35  C34  N33  116.30  3.000
 D7J  H35  C34  C29  119.59  3.000
 D7J  N33  C34  C29  124.11  3.000
 D7J  H36  N04  C05  108.50  3.000
 D7J  H36  N04  C02  109.43  3.000
 D7J  C05  N04  C02  115.40  3.000
 D7J  H38  N17  C18  117.73  3.000
 D7J  H38  N17  C09  117.54  3.000
 D7J  C18  N17  C09  122.98  3.000
 D7J  H39  N27  C28  116.92  3.000
 D7J  H39  N27  C25  118.55  3.000
 D7J  C28  N27  C25  124.34  3.000
 D7J  C34  N33  C32  117.80  3.000
 D7J  C21  O20  C18  122.45  3.000
 D7J  C08  S07  C06   99.84  3.000
 D7J  O20  C18  O19  125.69  3.000
 D7J  O20  C18  N17  109.66  3.000
 D7J  O19  C18  N17  124.63  3.000
 D7J  H31  C28  H30  106.96  3.000
 D7J  H31  C28  N27  108.28  3.000
 D7J  H30  C28  N27  108.74  3.000
 D7J  H31  C28  C29  110.31  3.000
 D7J  H30  C28  C29  109.91  3.000
 D7J  N27  C28  C29  112.47  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
 D7J  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 D7J  CONST_02  C14  C15  C16  C11     0.00   0.0  0
 D7J  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 D7J  CONST_04  C15  C16  C11  C12     0.00   0.0  0
 D7J  CONST_05  C16  C15  C14  C13     0.00   0.0  0
 D7J  CONST_06  C16  C11  C12  C13     0.00   0.0  0
 D7J  CONST_07  C32  C31  C30  C29     0.00   0.0  0
 D7J  CONST_08  C32  N33  C34  C29     0.00   0.0  0
 D7J  CONST_09  N33  C32  C31  C30     0.00   0.0  0
 D7J  CONST_10  N33  C34  C29  C30     0.00   0.0  0
 D7J  CONST_11  C34  N33  C32  C31     0.00   0.0  0
 D7J  CONST_12  C34  C29  C30  C31     0.00   0.0  0
 D7J  CONST_13  C13  C12  C11  C10   180.00   0.0  0
 D7J  CONST_14  C15  C16  C11  C10   180.00   0.0  0
 D7J  CONST_15  C31  C30  C29  C28   180.00   0.0  0
 D7J  CONST_16  N33  C34  C29  C28   180.00   0.0  0
 D7J  CONST_17  H17  C13  C12  C11   180.00   0.0  0
 D7J  CONST_18  H19  C15  C16  C11   180.00   0.0  0
 D7J  CONST_19  H18  C14  C13  C12   180.00   0.0  0
 D7J  CONST_20  H20  C16  C11  C12   180.00   0.0  0
 D7J  CONST_21  H16  C12  C13  C14   180.00   0.0  0
 D7J  CONST_22  H33  C31  C30  C29   180.00   0.0  0
 D7J  CONST_23  H34  C32  C31  C30   180.00   0.0  0
 D7J  CONST_24  H35  C34  C29  C30   180.00   0.0  0
 D7J  CONST_25  H32  C30  C31  C32   180.00   0.0  0
 D7J  CONST_26  C28  N27  C25  C05   180.00   0.0  0
 D7J  CONST_27  O26  C25  N27  C28     0.00   0.0  0
 D7J  CONST_28  H39  N27  C25  C05     0.00   0.0  0
 D7J  Var_01    C12  C11  C10  C09    91.36  30.0  2
 D7J  Var_02    N27  C28  C29  C30    58.00  30.0  2
 D7J  Var_03    C29  C28  N27  C25  -101.75  30.0  3
 D7J  Var_04    C05  N04  C02  C01   161.92  30.0  2
 D7J  Var_05    C09  C08  S07  C06   155.92  30.0  2
 D7J  Var_06    O19  C18  N17  C09    11.03  30.0  2
 D7J  Var_07    C24  C21  O20  C18  -178.25  30.0  2
 D7J  Var_08    H5   C03  C02  C01   179.68  30.0  3
 D7J  Var_09    H1   C01  C02  C03    58.55  30.0  3
 D7J  Var_10    H9   C06  S07  C08    75.31  30.0  3
 D7J  Var_11    H27  C24  C21  C22    59.44  30.0  3
 D7J  Var_12    H24  C23  C21  C22    68.02  30.0  3
 D7J  Var_13    H21  C22  C21  C23   179.84  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
 D7J  chir_01  C05  C06  N04  C25  positiv
 D7J  chir_02  C09  N17  C10  C08  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
 D7J  plan-1  C10  0.020
 D7J  plan-1  C11  0.020
 D7J  plan-1  C12  0.020
 D7J  plan-1  C13  0.020
 D7J  plan-1  C14  0.020
 D7J  plan-1  C15  0.020
 D7J  plan-1  C16  0.020
 D7J  plan-1  H16  0.020
 D7J  plan-1  H17  0.020
 D7J  plan-1  H18  0.020
 D7J  plan-1  H19  0.020
 D7J  plan-1  H20  0.020
 D7J  plan-2  C29  0.020
 D7J  plan-2  C30  0.020
 D7J  plan-2  C31  0.020
 D7J  plan-2  C32  0.020
 D7J  plan-2  C34  0.020
 D7J  plan-2  N33  0.020
 D7J  plan-2  H32  0.020
 D7J  plan-2  H33  0.020
 D7J  plan-2  H34  0.020
 D7J  plan-2  H35  0.020
 D7J  plan-2  C28  0.020
 D7J  plan-3  C05  0.020
 D7J  plan-3  C25  0.020
 D7J  plan-3  N27  0.020
 D7J  plan-3  O26  0.020
 D7J  plan-3  H39  0.020
 D7J  plan-3  C28  0.020
 D7J  plan-4  N17  0.020
 D7J  plan-4  O19  0.020
 D7J  plan-4  O20  0.020
 D7J  plan-4  C18  0.020

