# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 22:19:37 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (2R,7E)-7-amino-2-{(1S,2S)-5-[3-(diethylcarbamoyl)phenyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl}-7-iminoheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=O)c1cccc(c1)c2ccc3[C@@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)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
 GR1  GR1  '(2R,7E)-7-amino-2-{(1S,2S)-5-[3-(diethylcarbamoyl)phenyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl}-7-iminoheptanoic acid'  ligand  69  34  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GR1
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
 GR1  N1    N  NT    0  -0.440   1.1755  -0.6204   6.6544
 GR1  C7    C  CH2   0  -0.309   1.3764  -1.5983   7.7197
 GR1  O1    O  O     0  -0.496  -0.6336  -1.7496   5.9217
 GR1  C8    C  CR6   0   0.107  -0.8119   0.7930   2.5381
 GR1  C9    C  CR16  0  -0.314  -0.9874   2.1271   2.9112
 GR1  C17   C  CH2   0  -0.419   0.2712  -0.4435  -3.9263
 GR1  C18   C  CH2   0  -0.428   1.1119   0.2402  -4.9986
 GR1  C19   C  CH2   0  -0.406   2.5895  -0.1128  -4.8729
 GR1  C20   C  CH2   0  -0.512   3.4256   0.5683  -5.9424
 GR1  C21   C  C     0   0.393   4.8992   0.2503  -5.9038
 GR1  N2    N  N     0  -0.670   5.3544  -0.6045  -5.0722
 GR1  N3    N  NH2   0  -0.817   5.6444   0.9812  -6.7865
 GR1  O2    O  O     0  -0.442  -1.9536  -1.4700  -5.7185
 GR1  O2A   O  OH1   0  -0.587  -2.0912   0.7371  -5.9950
 GR1  O3    O  OH1   0  -0.668  -4.2644  -1.3646  -2.3281
 GR1  C10   C  CR15  0  -0.345  -2.0284  -0.7894  -2.8626
 GR1  C11   C  CR56  0   0.117  -2.3598   0.4764  -0.8728
 GR1  C12   C  CR56  0   0.129  -1.5521  -0.4915  -1.4638
 GR1  C13   C  CR15  0   0.036  -3.4878  -0.2934  -2.8133
 GR1  C14   C  CH2   0  -0.532  -3.4538   0.8782  -1.8185
 GR1  C22   C  CR16  0  -0.311  -0.5038  -1.0483  -0.7492
 GR1  C23   C  CR16  0  -0.317  -0.2632  -0.6198   0.5506
 GR1  C24   C  CR6   0   0.083  -1.0607   0.3583   1.1484
 GR1  C25   C  CR16  0  -0.392  -2.1209   0.9063   0.4188
 GR1  C3    C  CR16  0  -0.227  -0.7811   2.5273   4.2215
 GR1  C4    C  CR16  0  -0.276  -0.3798   1.6083   5.1800
 GR1  C26   C  C     0   0.518   0.1114  -0.7786   5.8449
 GR1  C5    C  CR6   0  -0.038  -0.1895   0.2767   4.8243
 GR1  C6    C  CR16  0  -0.344  -0.4244  -0.1237   3.5138
 GR1  C27   C  CH3   0  -0.661   0.4567  -1.3881   8.9129
 GR1  C1    C  CH2   0  -0.329   2.2382   0.3560   6.4582
 GR1  C2    C  CH3   0  -0.665   2.3372   1.3842   7.5732
 GR1  C16   C  CH1   0  -0.346  -1.2083  -0.0419  -3.9351
 GR1  C15   C  C     0   0.536  -1.7905  -0.3508  -5.2967
 GR1  H72   H  HCH2  0   0.247   2.4159  -1.5196   8.0389
 GR1  H71   H  HCH2  0   0.249   1.2495  -2.6055   7.3203
 GR1  H9    H  HCR6  0   0.259  -1.2782   2.8607   2.1696
 GR1  H172  H  HCH2  0   0.247   0.6832  -0.1880  -2.9482
 GR1  H171  H  HCH2  0   0.229   0.3547  -1.5304  -4.0244
 GR1  H182  H  HCH2  0   0.221   0.7658  -0.0441  -5.9977
 GR1  H181  H  HCH2  0   0.220   0.9836   1.3252  -4.9257
 GR1  H192  H  HCH2  0   0.219   2.9526   0.1740  -3.8827
 GR1  H191  H  HCH2  0   0.219   2.7142  -1.1961  -4.9419
 GR1  H202  H  HCH2  0   0.252   3.0500   0.2960  -6.9355
 GR1  H201  H  HCH2  0   0.250   3.3050   1.6548  -5.8753
 GR1  H2N   H  H     0   0.311   6.3603  -0.7153  -5.1779
 GR1  H32   H  HNH2  0   0.383   6.5782   0.6667  -6.9961
 GR1  H31   H  HNH2  0   0.388   5.1733   1.4099  -7.5659
 GR1  H2O   H  HOH1  0   0.479  -2.4447   0.4859  -6.8626
 GR1  H3    H  HOH1  0   0.451  -5.1703  -1.0582  -2.2208
 GR1  H10   H  HCR5  0   0.270  -1.9894  -1.8589  -3.0891
 GR1  H13   H  HCR5  0   0.226  -3.8548   0.0369  -3.7932
 GR1  H142  H  HCH2  0   0.257  -3.1992   1.8111  -2.3307
 GR1  H141  H  HCH2  0   0.264  -4.4183   1.0434  -1.3333
 GR1  H22   H  HCR6  0   0.255   0.1232  -1.8157  -1.1865
 GR1  H23   H  HCR6  0   0.252   0.5649  -1.0468   1.1023
 GR1  H25   H  HCR6  0   0.250  -2.7752   1.6378   0.8787
 GR1  H3C1  H  HCR6  0   0.263  -0.9312   3.5627   4.4976
 GR1  H4    H  HCR6  0   0.266  -0.2349   1.9309   6.2030
 GR1  H6    H  HCR6  0   0.258  -0.3188  -1.1697   3.2527
 GR1  H273  H  HCH3  0   0.232   0.6818  -2.1214   9.6879
 GR1  H272  H  HCH3  0   0.227   0.5875  -0.3952   9.3421
 GR1  H271  H  HCH3  0   0.233  -0.5897  -1.5055   8.6355
 GR1  H12   H  HCH2  0   0.257   3.1821  -0.1904   6.3824
 GR1  H11   H  HCH2  0   0.264   2.0998   0.8531   5.5008
 GR1  H23A  H  HCH3  0   0.240   3.1506   2.0784   7.3614
 GR1  H22A  H  HCH3  0   0.232   1.4187   1.9628   7.6707
 GR1  H21   H  HCH3  0   0.233   2.5479   0.9215   8.5377
 GR1  H16   H  HCH1  0   0.268  -1.2720   1.0364  -3.7574

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
 GR1  N1   C7    single    1.460  0.020  1.460
 GR1  N1   C26   single    1.346  0.020  1.346
 GR1  N1   C1    single    1.456  0.020  1.456
 GR1  C7   C27   single    1.521  0.020  1.521
 GR1  C7   H72   single    0.970  0.020  1.090
 GR1  C7   H71   single    0.970  0.020  1.090
 GR1  O1   C26   double    1.226  0.020  1.226
 GR1  C8   C9    aromatic  1.396  0.020  1.396
 GR1  C8   C24   single    1.477  0.020  1.477
 GR1  C8   C6    aromatic  1.394  0.020  1.394
 GR1  C9   C3    aromatic  1.386  0.020  1.386
 GR1  C9   H9    single    0.930  0.020  1.080
 GR1  C17  C18   single    1.524  0.020  1.524
 GR1  C17  C16   single    1.533  0.020  1.533
 GR1  C17  H172  single    0.970  0.020  1.090
 GR1  C17  H171  single    0.970  0.020  1.090
 GR1  C18  C19   single    1.524  0.020  1.524
 GR1  C18  H182  single    0.970  0.020  1.090
 GR1  C18  H181  single    0.970  0.020  1.090
 GR1  C19  C20   single    1.519  0.020  1.519
 GR1  C19  H192  single    0.970  0.020  1.090
 GR1  C19  H191  single    0.970  0.020  1.090
 GR1  C20  C21   single    1.508  0.020  1.508
 GR1  C20  H202  single    0.970  0.020  1.090
 GR1  C20  H201  single    0.970  0.020  1.090
 GR1  C21  N2    double    1.276  0.020  1.276
 GR1  C21  N3    single    1.367  0.020  1.367
 GR1  N2   H2N   single    0.890  0.020  1.040
 GR1  N3   H32   single    0.890  0.020  1.040
 GR1  N3   H31   single    0.890  0.020  1.040
 GR1  O2   C15   double    1.207  0.020  1.207
 GR1  O2A  C15   single    1.327  0.020  1.327
 GR1  O2A  H2O   single    0.850  0.020  0.980
 GR1  O3   C13   single    1.409  0.020  1.409
 GR1  O3   H3    single    0.850  0.020  0.980
 GR1  C10  C12   single    1.507  0.020  1.507
 GR1  C10  C13   single    1.542  0.020  1.542
 GR1  C10  C16   single    1.543  0.020  1.543
 GR1  C10  H10   single    0.970  0.020  1.090
 GR1  C11  C12   aromatic  1.392  0.020  1.392
 GR1  C11  C14   single    1.501  0.020  1.501
 GR1  C11  C25   aromatic  1.382  0.020  1.382
 GR1  C12  C22   aromatic  1.385  0.020  1.385
 GR1  C13  C14   single    1.537  0.020  1.537
 GR1  C13  H13   single    0.970  0.020  1.090
 GR1  C14  H142  single    0.970  0.020  1.090
 GR1  C14  H141  single    0.970  0.020  1.090
 GR1  C22  C23   aromatic  1.390  0.020  1.390
 GR1  C22  H22   single    0.930  0.020  1.080
 GR1  C23  C24   aromatic  1.396  0.020  1.396
 GR1  C23  H23   single    0.930  0.020  1.080
 GR1  C24  C25   aromatic  1.399  0.020  1.399
 GR1  C25  H25   single    0.930  0.020  1.080
 GR1  C3   C4    aromatic  1.387  0.020  1.387
 GR1  C3   H3C1  single    0.930  0.020  1.080
 GR1  C4   C5    aromatic  1.391  0.020  1.391
 GR1  C4   H4    single    0.930  0.020  1.080
 GR1  C26  C5    single    1.499  0.020  1.499
 GR1  C5   C6    aromatic  1.390  0.020  1.390
 GR1  C6   H6    single    0.930  0.020  1.080
 GR1  C27  H273  single    0.970  0.020  1.090
 GR1  C27  H272  single    0.970  0.020  1.090
 GR1  C27  H271  single    0.970  0.020  1.090
 GR1  C1   C2    single    1.520  0.020  1.520
 GR1  C1   H12   single    0.970  0.020  1.090
 GR1  C1   H11   single    0.970  0.020  1.090
 GR1  C2   H23A  single    0.970  0.020  1.090
 GR1  C2   H22A  single    0.970  0.020  1.090
 GR1  C2   H21   single    0.970  0.020  1.090
 GR1  C16  C15   single    1.513  0.020  1.513
 GR1  C16  H16   single    0.970  0.020  1.090

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
 GR1  C1    N1   C26   125.06  3.000
 GR1  C1    N1   C7    116.55  3.000
 GR1  C26   N1   C7    117.95  3.000
 GR1  H71   C7   H72   106.54  3.000
 GR1  H71   C7   C27   110.15  3.000
 GR1  H72   C7   C27   109.69  3.000
 GR1  H71   C7   N1    109.59  3.000
 GR1  H72   C7   N1    107.25  3.000
 GR1  C27   C7   N1    113.37  3.000
 GR1  C6    C8   C24   120.79  3.000
 GR1  C6    C8   C9    118.44  3.000
 GR1  C24   C8   C9    120.75  3.000
 GR1  H9    C9   C3    119.46  3.000
 GR1  H9    C9   C8    119.87  3.000
 GR1  C3    C9   C8    120.66  3.000
 GR1  H171  C17  H172  106.49  3.000
 GR1  H171  C17  C16   109.46  3.000
 GR1  H172  C17  C16   107.94  3.000
 GR1  H171  C17  C18   109.89  3.000
 GR1  H172  C17  C18   108.49  3.000
 GR1  C16   C17  C18   114.25  3.000
 GR1  H181  C18  H182  106.32  3.000
 GR1  H181  C18  C19   109.73  3.000
 GR1  H182  C18  C19   108.75  3.000
 GR1  H181  C18  C17   109.44  3.000
 GR1  H182  C18  C17   110.55  3.000
 GR1  C19   C18  C17   111.88  3.000
 GR1  H191  C19  H192  106.23  3.000
 GR1  H191  C19  C20   109.72  3.000
 GR1  H192  C19  C20   109.72  3.000
 GR1  H191  C19  C18   109.58  3.000
 GR1  H192  C19  C18   109.63  3.000
 GR1  C20   C19  C18   111.82  3.000
 GR1  H201  C20  H202  105.32  3.000
 GR1  H201  C20  C21   108.38  3.000
 GR1  H202  C20  C21   107.80  3.000
 GR1  H201  C20  C19   109.95  3.000
 GR1  H202  C20  C19   109.75  3.000
 GR1  C21   C20  C19   115.17  3.000
 GR1  N3    C21  N2    125.75  3.000
 GR1  N3    C21  C20   113.79  3.000
 GR1  N2    C21  C20   120.42  3.000
 GR1  H2N   N2   C21   110.97  3.000
 GR1  H31   N3   H32   113.94  3.000
 GR1  H31   N3   C21   118.20  3.000
 GR1  H32   N3   C21   118.21  3.000
 GR1  H2O   O2A  C15   109.93  3.000
 GR1  H3    O3   C13   108.37  3.000
 GR1  H10   C10  C16   108.10  3.000
 GR1  H10   C10  C13   110.78  3.000
 GR1  C16   C10  C13   111.68  3.000
 GR1  H10   C10  C12   111.97  3.000
 GR1  C16   C10  C12   112.41  3.000
 GR1  C13   C10  C12   101.88  3.000
 GR1  C25   C11  C14   129.17  3.000
 GR1  C25   C11  C12   120.84  3.000
 GR1  C14   C11  C12   109.97  3.000
 GR1  C22   C12  C11   119.96  3.000
 GR1  C22   C12  C10   129.66  3.000
 GR1  C11   C12  C10   110.36  3.000
 GR1  H13   C13  C14   110.84  3.000
 GR1  H13   C13  C10   112.63  3.000
 GR1  C14   C13  C10   104.18  3.000
 GR1  H13   C13  O3    110.61  3.000
 GR1  C14   C13  O3    111.63  3.000
 GR1  C10   C13  O3    106.74  3.000
 GR1  H141  C14  H142  106.52  3.000
 GR1  H141  C14  C13   112.54  3.000
 GR1  H142  C14  C13   110.61  3.000
 GR1  H141  C14  C11   113.85  3.000
 GR1  H142  C14  C11   110.70  3.000
 GR1  C13   C14  C11   102.70  3.000
 GR1  H22   C22  C23   119.72  3.000
 GR1  H22   C22  C12   120.96  3.000
 GR1  C23   C22  C12   119.31  3.000
 GR1  H23   C23  C24   119.66  3.000
 GR1  H23   C23  C22   119.17  3.000
 GR1  C24   C23  C22   121.16  3.000
 GR1  C25   C24  C23   118.95  3.000
 GR1  C25   C24  C8    120.20  3.000
 GR1  C23   C24  C8    120.84  3.000
 GR1  H25   C25  C24   120.04  3.000
 GR1  H25   C25  C11   120.14  3.000
 GR1  C24   C25  C11   119.78  3.000
 GR1  H3C1  C3   C4    119.85  3.000
 GR1  H3C1  C3   C9    119.81  3.000
 GR1  C4    C3   C9    120.34  3.000
 GR1  H4    C4   C5    120.57  3.000
 GR1  H4    C4   C3    119.62  3.000
 GR1  C5    C4   C3    119.80  3.000
 GR1  C5    C26  O1    118.57  3.000
 GR1  C5    C26  N1    119.04  3.000
 GR1  O1    C26  N1    122.38  3.000
 GR1  C6    C5   C26   118.23  3.000
 GR1  C6    C5   C4    119.57  3.000
 GR1  C26   C5   C4    121.82  3.000
 GR1  H6    C6   C5    119.27  3.000
 GR1  H6    C6   C8    119.56  3.000
 GR1  C5    C6   C8    121.16  3.000
 GR1  H271  C27  H272  108.30  3.000
 GR1  H271  C27  H273  107.88  3.000
 GR1  H272  C27  H273  107.95  3.000
 GR1  H271  C27  C7    111.49  3.000
 GR1  H272  C27  C7    111.24  3.000
 GR1  H273  C27  C7    109.86  3.000
 GR1  H11   C1   H12   106.10  3.000
 GR1  H11   C1   C2    110.17  3.000
 GR1  H12   C1   C2    109.43  3.000
 GR1  H11   C1   N1    109.40  3.000
 GR1  H12   C1   N1    107.72  3.000
 GR1  C2    C1   N1    113.72  3.000
 GR1  H21   C2   H22A  108.00  3.000
 GR1  H21   C2   H23A  107.33  3.000
 GR1  H22A  C2   H23A  107.95  3.000
 GR1  H21   C2   C1    111.99  3.000
 GR1  H22A  C2   C1    111.70  3.000
 GR1  H23A  C2   C1    109.69  3.000
 GR1  H16   C16  C15   108.95  3.000
 GR1  H16   C16  C10   109.47  3.000
 GR1  C15   C16  C10   108.79  3.000
 GR1  H16   C16  C17   108.26  3.000
 GR1  C15   C16  C17   108.85  3.000
 GR1  C10   C16  C17   112.46  3.000
 GR1  C16   C15  O2A   113.17  3.000
 GR1  C16   C15  O2    123.77  3.000
 GR1  O2A   C15  O2    123.06  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
 GR1  CONST_01  C4    C3   C9   C8      0.00   0.0  0
 GR1  CONST_02  C22   C23  C24  C8    180.00   0.0  0
 GR1  CONST_03  C11   C25  C24  C8    180.00   0.0  0
 GR1  CONST_04  C4    C5   C6   C8      0.00   0.0  0
 GR1  CONST_07  C5    C6   C8   C9      0.00   0.0  0
 GR1  CONST_08  C5    C4   C3   C9      0.00   0.0  0
 GR1  CONST_09  C23   C22  C12  C11     0.00   0.0  0
 GR1  CONST_10  C23   C24  C25  C11     0.00   0.0  0
 GR1  CONST_11  C24   C25  C11  C12     0.00   0.0  0
 GR1  CONST_12  C24   C23  C22  C12     0.00   0.0  0
 GR1  CONST_13  C25   C11  C12  C22     0.00   0.0  0
 GR1  CONST_14  C25   C24  C23  C22     0.00   0.0  0
 GR1  CONST_16  C3    C9   C8   C24   180.00   0.0  0
 GR1  CONST_17  C5    C6   C8   C24   180.00   0.0  0
 GR1  CONST_19  C6    C8   C9   C3      0.00   0.0  0
 GR1  CONST_20  C6    C5   C4   C3      0.00   0.0  0
 GR1  CONST_21  C26   C5   C6   C8    180.00   0.0  0
 GR1  CONST_22  C26   C5   C4   C3    180.00   0.0  0
 GR1  CONST_23  H3C1  C3   C9   C8    180.00   0.0  0
 GR1  CONST_24  H23   C23  C24  C8      0.00   0.0  0
 GR1  CONST_25  H25   C25  C24  C8      0.00   0.0  0
 GR1  CONST_26  H6    C6   C8   C9    180.00   0.0  0
 GR1  CONST_27  H4    C4   C3   C9    180.00   0.0  0
 GR1  CONST_28  H22   C22  C12  C10     0.00   0.0  0
 GR1  CONST_29  H9    C9   C8   C24     0.00   0.0  0
 GR1  CONST_30  C5    C26  N1   C7    180.00   0.0  0
 GR1  CONST_31  C1    N1   C26  C5      0.00   0.0  0
 GR1  CONST_32  O1    C26  N1   C7      0.00   0.0  0
 GR1  CONST_33  C1    N1   C26  O1    180.00   0.0  0
 GR1  CONST_34  H2N   N2   C21  C20   180.00   0.0  0
 GR1  CONST_37  H2O   O2A  C15  O2      0.00   0.0  0
 GR1  Var_01    C13   C14  C11  C12    19.04  30.0  1
 GR1  Var_02    C4    C5   C26  N1    -56.13  30.0  2
 GR1  Var_03    C2    C1   N1   C7    -70.68  30.0  3
 GR1  Var_04    C20   C19  C18  C17   179.96  30.0  3
 GR1  Var_05    C21   C20  C19  C18  -178.92  30.0  3
 GR1  Var_06    C16   C17  C18  C19   175.54  30.0  1
 GR1  Var_07    N2    C21  C20  C19     4.42  30.0  3
 GR1  Var_08    C27   C7   N1   C26   -77.47  30.0  3
 GR1  Var_09    H273  C27  C7   N1   -177.72  30.0  3
 GR1  Var_10    H23A  C2   C1   N1    179.93  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
 GR1  chir_01  C10  C12  C13  C16  negativ
 GR1  chir_02  C13  O3   C10  C14  positiv
 GR1  chir_03  C16  C15  C10  C17  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
 GR1  plan-1  C8    0.020
 GR1  plan-1  C9    0.020
 GR1  plan-1  C24   0.020
 GR1  plan-1  C3    0.020
 GR1  plan-1  C4    0.020
 GR1  plan-1  C26   0.020
 GR1  plan-1  C5    0.020
 GR1  plan-1  C6    0.020
 GR1  plan-1  H9    0.020
 GR1  plan-1  H3C1  0.020
 GR1  plan-1  H4    0.020
 GR1  plan-1  H6    0.020
 GR1  plan-2  C8    0.020
 GR1  plan-2  C10   0.020
 GR1  plan-2  C11   0.020
 GR1  plan-2  C12   0.020
 GR1  plan-2  C14   0.020
 GR1  plan-2  C22   0.020
 GR1  plan-2  C23   0.020
 GR1  plan-2  C24   0.020
 GR1  plan-2  C25   0.020
 GR1  plan-2  H22   0.020
 GR1  plan-2  H23   0.020
 GR1  plan-2  H25   0.020
 GR1  plan-3  N1    0.020
 GR1  plan-3  C7    0.020
 GR1  plan-3  O1    0.020
 GR1  plan-3  C26   0.020
 GR1  plan-3  C5    0.020
 GR1  plan-3  C1    0.020
 GR1  plan-4  C20   0.020
 GR1  plan-4  C21   0.020
 GR1  plan-4  N2    0.020
 GR1  plan-4  N3    0.020
 GR1  plan-4  H2N   0.020
 GR1  plan-4  H32   0.020
 GR1  plan-4  H31   0.020
 GR1  plan-5  O2    0.020
 GR1  plan-5  O2A   0.020
 GR1  plan-5  C16   0.020
 GR1  plan-5  C15   0.020
 GR1  plan-5  H2O   0.020

