# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 05:16:13 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1C[C@](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5ccccc35)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
 EGJ  EGJ  '(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid'  ligand  62  36  .  2022-07-24  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EGJ
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
 EGJ  C7   C   CR16  0  -0.225   5.6520   1.1803  -0.6311
 EGJ  C6   C   CR16  0  -0.273   4.0064   1.1151   1.1213
 EGJ  C1   C   CR16  0  -0.248  -6.9075  -1.0913  -0.8107
 EGJ  C5   C   CR16  0  -0.333  -4.8520  -2.0067   0.0523
 EGJ  C4   C   CR16  0  -0.314  -6.3896   0.1729  -0.7774
 EGJ  C3   C   CR16  0  -0.266   4.8961   1.8305   0.3311
 EGJ  C2   C   CR16  0  -0.258  -6.1335  -2.1926  -0.3888
 EGJ  C8   C   CR16  0  -0.485  -4.4991   1.6800  -0.2889
 EGJ  C9   C   CR15  0  -0.001   0.8078   3.2277  -0.3105
 EGJ  C10  C   CR15  0  -0.518   0.8817   4.3800   0.3962
 EGJ  C11  C   CR66  0   0.236  -5.0666   0.3938  -0.3244
 EGJ  C12  C   CR66  0   0.016  -4.2812  -0.7126   0.0913
 EGJ  C13  C   CR6   0  -0.096   3.8487  -0.2581   0.9722
 EGJ  C14  C   CR6   0   0.620   4.6132  -0.8881   0.0022
 EGJ  C15  C   CR6   0  -0.229   5.5075  -0.1897  -0.7910
 EGJ  C16  C   CR6   0   0.233  -2.9550  -0.4406   0.5361
 EGJ  C17  C   CR6   0   0.498  -3.2175   1.8154   0.1830
 EGJ  C18  C   CR5   0   0.280  -1.3142   3.3573   0.2143
 EGJ  C19  C   C     0   0.592  -1.7486  -2.6343  -1.1736
 EGJ  C20  C   CH2   0  -0.414  -0.0661  -0.8689  -0.5372
 EGJ  C21  C   CH2   0  -0.414  -0.0619  -3.0841   0.5870
 EGJ  C22  C   CH2   0  -0.289   0.9060  -0.4018   0.5280
 EGJ  C23  C   CH1   0  -0.089   0.9996  -2.5873   1.5784
 EGJ  C24  C   CT    0  -0.250  -0.9659  -2.0033  -0.0333
 EGJ  C25  C   CH3   0  -0.703   0.4785  -2.3099   2.9986
 EGJ  C26  C   CH2   0  -0.336   2.8582  -1.0407   1.7928
 EGJ  C27  C   CH2   0  -0.515  -2.0172  -1.5181   1.0069
 EGJ  N28  N   N     0  -0.383  -0.4301   2.6607  -0.4218
 EGJ  N29  N   N     0  -0.425  -2.4778   0.7764   0.5970
 EGJ  N30  N   NT    0  -0.405   1.7479  -1.4896   0.9804
 EGJ  N31  N   NH1   0  -0.755  -2.6481   3.0767   0.3074
 EGJ  O33  O   OH1   0  -0.583  -2.1139  -1.7558  -2.0975
 EGJ  F34  F   F     0  -0.287   4.5036  -2.2072  -0.1677
 EGJ  S35  S   S2    0   0.179  -0.6809   4.7756   1.0068
 EGJ  CL1  CL  CL    0  -0.099   6.4309  -1.0441  -1.9712
 EGJ  H43  H   HCR6  0   0.287   6.3490   1.7254  -1.2528
 EGJ  H42  H   HCR6  0   0.267   3.4125   1.6309   1.8657
 EGJ  H37  H   HCR6  0   0.264  -7.9197  -1.2534  -1.1577
 EGJ  H41  H   HCR6  0   0.253  -4.2817  -2.8660   0.3771
 EGJ  H40  H   HCR6  0   0.257  -6.9844   1.0205  -1.0955
 EGJ  H39  H   HCR6  0   0.270   5.0021   2.8989   0.4616
 EGJ  H38  H   HCR6  0   0.262  -6.5579  -3.1873  -0.4136
 EGJ  H44  H   HCR6  0   0.269  -5.0676   2.5387  -0.6243
 EGJ  H46  H   HCR5  0   0.302   1.7368   5.0111   0.5750
 EGJ  H47  H   HCH2  0   0.270  -0.6372  -0.0073  -0.8750
 EGJ  H48  H   HCH2  0   0.227   0.5143  -1.2343  -1.3897
 EGJ  H50  H   HCH2  0   0.243   0.4765  -3.5746  -0.2281
 EGJ  H49  H   HCH2  0   0.239  -0.6619  -3.8563   1.0727
 EGJ  H51  H   HCH2  0   0.245   1.5410   0.3653   0.0826
 EGJ  H52  H   HCH2  0   0.197   0.3663   0.1001   1.3475
 EGJ  H53  H   HCH1  0   0.238   1.7032  -3.4217   1.6743
 EGJ  H54  H   HCH3  0   0.236  -0.2686  -3.0493   3.2893
 EGJ  H55  H   HCH3  0   0.238   1.2899  -2.3682   3.7251
 EGJ  H56  H   HCH3  0   0.228   0.0256  -1.3244   3.1103
 EGJ  H58  H   HCH2  0   0.253   3.3488  -1.9179   2.2239
 EGJ  H57  H   HCH2  0   0.224   2.5443  -0.4158   2.6432
 EGJ  H60  H   HCH2  0   0.284  -1.4773  -1.1049   1.8535
 EGJ  H59  H   HCH2  0   0.267  -2.5596  -2.3860   1.3852
 EGJ  H61  H   HNH1  0   0.420  -3.2842   3.8567   0.3531
 EGJ  H62  H   HOH1  0   0.479  -2.6516  -2.1948  -2.7738
 EGJ  O32  O   O     0  -0.442  -2.0539  -3.8012  -1.2311
 EGJ  H45  H   HCR5  0   0.262   1.6505   2.7578  -0.7977

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
 EGJ  C9   N28  aromatic  1.366  0.020  1.366
 EGJ  C9   C10  aromatic  1.354  0.020  1.354
 EGJ  N28  C18  aromatic  1.293  0.020  1.293
 EGJ  CL1  C15  single    1.725  0.020  1.725
 EGJ  C10  S35  aromatic  1.724  0.020  1.724
 EGJ  C18  S35  aromatic  1.744  0.020  1.744
 EGJ  C18  N31  single    1.366  0.020  1.366
 EGJ  C15  C7   aromatic  1.387  0.020  1.387
 EGJ  C15  C14  aromatic  1.384  0.020  1.384
 EGJ  C7   C3   aromatic  1.386  0.020  1.386
 EGJ  N31  C17  single    1.389  0.020  1.389
 EGJ  F34  C14  single    1.335  0.020  1.335
 EGJ  C14  C13  aromatic  1.386  0.020  1.386
 EGJ  C3   C6   aromatic  1.389  0.020  1.389
 EGJ  C17  C8   aromatic  1.372  0.020  1.372
 EGJ  C17  N29  aromatic  1.341  0.020  1.341
 EGJ  C8   C11  aromatic  1.406  0.020  1.406
 EGJ  C13  C6   aromatic  1.390  0.020  1.390
 EGJ  C13  C26  single    1.506  0.020  1.506
 EGJ  N29  C16  aromatic  1.309  0.020  1.309
 EGJ  C11  C4   aromatic  1.416  0.020  1.416
 EGJ  C11  C12  aromatic  1.419  0.020  1.419
 EGJ  C26  N30  single    1.447  0.020  1.447
 EGJ  C20  C22  single    1.516  0.020  1.516
 EGJ  C20  C24  single    1.533  0.020  1.533
 EGJ  C16  C12  aromatic  1.425  0.020  1.425
 EGJ  C16  C27  single    1.504  0.020  1.504
 EGJ  C22  N30  single    1.448  0.020  1.448
 EGJ  C4   C1   aromatic  1.367  0.020  1.367
 EGJ  C12  C5   aromatic  1.415  0.020  1.415
 EGJ  C27  C24  single    1.557  0.020  1.557
 EGJ  N30  C23  single    1.457  0.020  1.457
 EGJ  C24  C21  single    1.540  0.020  1.540
 EGJ  C24  C19  single    1.520  0.020  1.520
 EGJ  O32  C19  double    1.208  0.020  1.208
 EGJ  C1   C2   aromatic  1.411  0.020  1.411
 EGJ  C21  C23  single    1.535  0.020  1.535
 EGJ  C19  O33  single    1.326  0.020  1.326
 EGJ  C5   C2   aromatic  1.368  0.020  1.368
 EGJ  C23  C25  single    1.538  0.020  1.538
 EGJ  C7   H43  single    0.930  0.020  1.080
 EGJ  C6   H42  single    0.930  0.020  1.080
 EGJ  C1   H37  single    0.930  0.020  1.080
 EGJ  C5   H41  single    0.930  0.020  1.080
 EGJ  C4   H40  single    0.930  0.020  1.080
 EGJ  C3   H39  single    0.930  0.020  1.080
 EGJ  C2   H38  single    0.930  0.020  1.080
 EGJ  C8   H44  single    0.930  0.020  1.080
 EGJ  C9   H45  single    0.930  0.020  1.080
 EGJ  C10  H46  single    0.930  0.020  1.080
 EGJ  C20  H47  single    0.970  0.020  1.090
 EGJ  C20  H48  single    0.970  0.020  1.090
 EGJ  C21  H50  single    0.970  0.020  1.090
 EGJ  C21  H49  single    0.970  0.020  1.090
 EGJ  C22  H51  single    0.970  0.020  1.090
 EGJ  C22  H52  single    0.970  0.020  1.090
 EGJ  C23  H53  single    0.970  0.020  1.090
 EGJ  C25  H54  single    0.970  0.020  1.090
 EGJ  C25  H55  single    0.970  0.020  1.090
 EGJ  C25  H56  single    0.970  0.020  1.090
 EGJ  C26  H58  single    0.970  0.020  1.090
 EGJ  C26  H57  single    0.970  0.020  1.090
 EGJ  C27  H60  single    0.970  0.020  1.090
 EGJ  C27  H59  single    0.970  0.020  1.090
 EGJ  N31  H61  single    0.860  0.020  1.020
 EGJ  O33  H62  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
 EGJ  H43  C7   C15  119.92  3.000
 EGJ  H43  C7   C3   120.95  3.000
 EGJ  C15  C7   C3   119.13  3.000
 EGJ  H42  C6   C13  118.82  3.000
 EGJ  H42  C6   C3   119.81  3.000
 EGJ  C13  C6   C3   121.37  3.000
 EGJ  H37  C1   C2   119.48  3.000
 EGJ  H37  C1   C4   120.05  3.000
 EGJ  C2   C1   C4   120.47  3.000
 EGJ  H41  C5   C12  120.39  3.000
 EGJ  H41  C5   C2   118.88  3.000
 EGJ  C12  C5   C2   120.73  3.000
 EGJ  H40  C4   C11  119.01  3.000
 EGJ  H40  C4   C1   120.58  3.000
 EGJ  C11  C4   C1   120.41  3.000
 EGJ  H39  C3   C6   120.20  3.000
 EGJ  H39  C3   C7   119.60  3.000
 EGJ  C6   C3   C7   120.20  3.000
 EGJ  H38  C2   C5   119.99  3.000
 EGJ  H38  C2   C1   119.72  3.000
 EGJ  C5   C2   C1   120.29  3.000
 EGJ  H44  C8   C17  121.22  3.000
 EGJ  H44  C8   C11  120.37  3.000
 EGJ  C17  C8   C11  118.41  3.000
 EGJ  H45  C9   N28  119.29  3.000
 EGJ  H45  C9   C10  124.25  3.000
 EGJ  N28  C9   C10  116.44  3.000
 EGJ  H46  C10  S35  121.74  3.000
 EGJ  H46  C10  C9   128.93  3.000
 EGJ  S35  C10  C9   109.32  3.000
 EGJ  C12  C11  C8   118.84  3.000
 EGJ  C12  C11  C4   119.30  3.000
 EGJ  C8   C11  C4   121.86  3.000
 EGJ  C16  C12  C11  117.24  3.000
 EGJ  C16  C12  C5   123.96  3.000
 EGJ  C11  C12  C5   118.80  3.000
 EGJ  C26  C13  C14  120.53  3.000
 EGJ  C26  C13  C6   121.97  3.000
 EGJ  C14  C13  C6   117.47  3.000
 EGJ  F34  C14  C15  118.60  3.000
 EGJ  F34  C14  C13  119.53  3.000
 EGJ  C15  C14  C13  121.86  3.000
 EGJ  CL1  C15  C14  119.21  3.000
 EGJ  C14  C15  C7   119.97  3.000
 EGJ  CL1  C15  C7   120.82  3.000
 EGJ  N29  C16  C27  115.11  3.000
 EGJ  C27  C16  C12  122.77  3.000
 EGJ  N29  C16  C12  122.10  3.000
 EGJ  N31  C17  N29  116.72  3.000
 EGJ  N29  C17  C8   123.01  3.000
 EGJ  N31  C17  C8   120.20  3.000
 EGJ  S35  C18  N31  119.38  3.000
 EGJ  N31  C18  N28  126.19  3.000
 EGJ  S35  C18  N28  114.43  3.000
 EGJ  O33  C19  O32  122.50  3.000
 EGJ  O33  C19  C24  112.92  3.000
 EGJ  O32  C19  C24  124.55  3.000
 EGJ  H48  C20  H47  107.52  3.000
 EGJ  H48  C20  C24  108.69  3.000
 EGJ  H47  C20  C24  112.34  3.000
 EGJ  H48  C20  C22  108.07  3.000
 EGJ  H47  C20  C22  108.11  3.000
 EGJ  C24  C20  C22  111.93  3.000
 EGJ  H49  C21  H50  106.56  3.000
 EGJ  H49  C21  C24  110.68  3.000
 EGJ  H50  C21  C24  107.69  3.000
 EGJ  H49  C21  C23  108.76  3.000
 EGJ  H50  C21  C23  106.63  3.000
 EGJ  C24  C21  C23  116.04  3.000
 EGJ  H52  C22  H51  105.57  3.000
 EGJ  H52  C22  N30  113.23  3.000
 EGJ  H51  C22  N30  108.50  3.000
 EGJ  H52  C22  C20  110.41  3.000
 EGJ  H51  C22  C20  107.64  3.000
 EGJ  N30  C22  C20  111.16  3.000
 EGJ  H53  C23  N30  106.25  3.000
 EGJ  H53  C23  C25  105.91  3.000
 EGJ  N30  C23  C25  114.66  3.000
 EGJ  H53  C23  C21  104.72  3.000
 EGJ  C25  C23  C21  114.86  3.000
 EGJ  N30  C23  C21  109.51  3.000
 EGJ  C27  C24  C21  110.25  3.000
 EGJ  C21  C24  C20  107.90  3.000
 EGJ  C27  C24  C20  112.67  3.000
 EGJ  C21  C24  C19  108.24  3.000
 EGJ  C27  C24  C19  106.43  3.000
 EGJ  C20  C24  C19  111.27  3.000
 EGJ  H56  C25  H55  106.80  3.000
 EGJ  H56  C25  H54  107.52  3.000
 EGJ  H55  C25  H54  107.20  3.000
 EGJ  H56  C25  C23  113.47  3.000
 EGJ  H55  C25  C23  110.70  3.000
 EGJ  H54  C25  C23  110.86  3.000
 EGJ  H57  C26  H58  106.18  3.000
 EGJ  H57  C26  N30  113.01  3.000
 EGJ  H58  C26  N30  108.46  3.000
 EGJ  H57  C26  C13  108.27  3.000
 EGJ  H58  C26  C13  109.67  3.000
 EGJ  N30  C26  C13  111.10  3.000
 EGJ  H59  C27  H60  106.24  3.000
 EGJ  H59  C27  C24  108.64  3.000
 EGJ  H60  C27  C24  107.69  3.000
 EGJ  H59  C27  C16  111.62  3.000
 EGJ  H60  C27  C16  106.35  3.000
 EGJ  C24  C27  C16  115.80  3.000
 EGJ  C18  N28  C9   110.85  3.000
 EGJ  C17  N29  C16  120.34  3.000
 EGJ  C26  N30  C23  113.41  3.000
 EGJ  C23  N30  C22  113.31  3.000
 EGJ  C26  N30  C22  112.86  3.000
 EGJ  H61  N31  C18  117.42  3.000
 EGJ  H61  N31  C17  116.62  3.000
 EGJ  C18  N31  C17  125.48  3.000
 EGJ  H62  O33  C19  109.81  3.000
 EGJ  C18  S35  C10   88.94  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
 EGJ  CONST_01  C13  C14  C15  C7      0.00   0.0  0
 EGJ  CONST_02  C13  C6   C3   C7      0.00   0.0  0
 EGJ  CONST_03  C15  C7   C3   C6      0.00   0.0  0
 EGJ  CONST_04  C15  C14  C13  C6      0.00   0.0  0
 EGJ  CONST_05  C8   C11  C4   C1    180.00   0.0  0
 EGJ  CONST_06  C12  C11  C4   C1      0.00   0.0  0
 EGJ  CONST_07  C12  C5   C2   C1      0.00   0.0  0
 EGJ  CONST_08  C8   C11  C12  C5    180.00   0.0  0
 EGJ  CONST_09  C4   C11  C12  C5      0.00   0.0  0
 EGJ  CONST_10  N29  C16  C12  C5    180.00   0.0  0
 EGJ  CONST_11  C4   C1   C2   C5      0.00   0.0  0
 EGJ  CONST_12  C17  C8   C11  C4    180.00   0.0  0
 EGJ  CONST_13  C16  C12  C11  C4    180.00   0.0  0
 EGJ  CONST_14  C14  C15  C7   C3      0.00   0.0  0
 EGJ  CONST_15  C14  C13  C6   C3      0.00   0.0  0
 EGJ  CONST_16  C11  C4   C1   C2      0.00   0.0  0
 EGJ  CONST_17  C11  C12  C5   C2      0.00   0.0  0
 EGJ  CONST_18  C16  C12  C5   C2    180.00   0.0  0
 EGJ  CONST_19  C16  N29  C17  C8      0.00   0.0  0
 EGJ  CONST_20  C16  C12  C11  C8      0.00   0.0  0
 EGJ  CONST_21  S35  C18  N28  C9      0.00   0.0  0
 EGJ  CONST_22  C18  S35  C10  C9      0.00   0.0  0
 EGJ  CONST_23  C18  N28  C9   C10     0.00   0.0  0
 EGJ  CONST_24  N28  C18  S35  C10     0.00   0.0  0
 EGJ  CONST_25  N29  C17  C8   C11     0.00   0.0  0
 EGJ  CONST_26  N29  C16  C12  C11     0.00   0.0  0
 EGJ  CONST_27  C17  C8   C11  C12     0.00   0.0  0
 EGJ  CONST_28  C17  N29  C16  C12     0.00   0.0  0
 EGJ  CONST_29  S35  C10  C9   N28     0.00   0.0  0
 EGJ  CONST_30  F34  C14  C15  C7    180.00   0.0  0
 EGJ  CONST_31  F34  C14  C13  C6    180.00   0.0  0
 EGJ  CONST_32  C27  C16  C12  C5      0.00   0.0  0
 EGJ  CONST_33  CL1  C15  C7   C3    180.00   0.0  0
 EGJ  CONST_34  C26  C13  C6   C3    180.00   0.0  0
 EGJ  CONST_35  N31  C18  N28  C9    180.00   0.0  0
 EGJ  CONST_36  N31  C18  S35  C10   180.00   0.0  0
 EGJ  CONST_37  N31  C17  C8   C11   180.00   0.0  0
 EGJ  CONST_38  C27  C16  C12  C11   180.00   0.0  0
 EGJ  CONST_39  CL1  C15  C14  C13   180.00   0.0  0
 EGJ  CONST_40  C26  C13  C14  C15   180.00   0.0  0
 EGJ  CONST_41  N31  C17  N29  C16   180.00   0.0  0
 EGJ  CONST_42  C27  C16  N29  C17   180.00   0.0  0
 EGJ  CONST_43  H42  C6   C3   C7    180.00   0.0  0
 EGJ  CONST_44  H43  C7   C3   C6    180.00   0.0  0
 EGJ  CONST_45  H41  C5   C2   C1    180.00   0.0  0
 EGJ  CONST_46  H37  C1   C2   C5    180.00   0.0  0
 EGJ  CONST_47  H44  C8   C11  C4      0.00   0.0  0
 EGJ  CONST_48  H38  C2   C1   C4    180.00   0.0  0
 EGJ  CONST_49  H40  C4   C1   C2    180.00   0.0  0
 EGJ  CONST_50  H39  C3   C6   C13   180.00   0.0  0
 EGJ  CONST_51  H45  C9   N28  C18   180.00   0.0  0
 EGJ  CONST_52  H46  C10  S35  C18   180.00   0.0  0
 EGJ  CONST_53  H62  O33  C19  C24   180.00   0.0  0
 EGJ  Var_01    C23  N30  C22  C20   -60.95  30.0  1
 EGJ  Var_02    N30  C22  C20  C24    58.49  30.0  1
 EGJ  Var_03    N30  C26  C13  C6    109.41  30.0  2
 EGJ  Var_04    C18  N31  C17  C8   -151.17  30.0  2
 EGJ  Var_05    C24  C27  C16  C12    99.51  30.0  2
 EGJ  Var_06    C22  N30  C26  C13   -68.28  30.0  3
 EGJ  Var_07    N28  C18  N31  C17    24.99  30.0  1

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
 EGJ  chir_01  C23  N30  C21  C25  positiv
 EGJ  chir_02  C24  C21  C27  C20  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
 EGJ  plan-1  C9   0.020
 EGJ  plan-1  C10  0.020
 EGJ  plan-1  C18  0.020
 EGJ  plan-1  N28  0.020
 EGJ  plan-1  N31  0.020
 EGJ  plan-1  S35  0.020
 EGJ  plan-1  H46  0.020
 EGJ  plan-1  H45  0.020
 EGJ  plan-2  C7   0.020
 EGJ  plan-2  C6   0.020
 EGJ  plan-2  C3   0.020
 EGJ  plan-2  C13  0.020
 EGJ  plan-2  C14  0.020
 EGJ  plan-2  C15  0.020
 EGJ  plan-2  C26  0.020
 EGJ  plan-2  F34  0.020
 EGJ  plan-2  CL1  0.020
 EGJ  plan-2  H43  0.020
 EGJ  plan-2  H42  0.020
 EGJ  plan-2  H39  0.020
 EGJ  plan-3  C1   0.020
 EGJ  plan-3  C5   0.020
 EGJ  plan-3  C4   0.020
 EGJ  plan-3  C2   0.020
 EGJ  plan-3  C8   0.020
 EGJ  plan-3  C11  0.020
 EGJ  plan-3  C12  0.020
 EGJ  plan-3  C16  0.020
 EGJ  plan-3  C17  0.020
 EGJ  plan-3  C27  0.020
 EGJ  plan-3  N29  0.020
 EGJ  plan-3  N31  0.020
 EGJ  plan-3  H37  0.020
 EGJ  plan-3  H41  0.020
 EGJ  plan-3  H40  0.020
 EGJ  plan-3  H38  0.020
 EGJ  plan-3  H44  0.020
 EGJ  plan-4  C19  0.020
 EGJ  plan-4  C24  0.020
 EGJ  plan-4  O33  0.020
 EGJ  plan-4  H62  0.020
 EGJ  plan-4  O32  0.020

