# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 18:46:23 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  68  34  .  2021-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.434   1.2116  -0.6599   6.5044
 GR1  C7    C  CH2    0  -0.311   1.4929  -1.5765   7.6040
 GR1  O1    O  O      0  -0.495  -0.7890  -1.6389   6.1339
 GR1  C8    C  CR6    0   0.108  -0.9693   0.7503   2.5531
 GR1  C9    C  CR16   0  -0.316  -1.1132   2.0929   2.9095
 GR1  C17   C  CH2    0  -0.410   0.2301  -0.4375  -3.8503
 GR1  C18   C  CH2    0  -0.418   1.1289   0.2641  -4.8620
 GR1  C19   C  CH2    0  -0.404   2.5953  -0.1191  -4.6980
 GR1  C20   C  CH2    0  -0.510   3.4873   0.6027  -5.6932
 GR1  C21   C  C      0   0.392   4.9545   0.2651  -5.6065
 GR1  N2    N  N      0  -0.671   5.3783  -0.5618  -4.7307
 GR1  N3    N  NH2    0  -0.817   5.7192   0.8776  -6.5597
 GR1  O2    O  O      0  -0.612  -1.8825  -1.4449  -5.6971
 GR1  O2A   O  OC    -1  -0.614  -2.0770   0.7483  -6.0269
 GR1  O3    O  OH1    0  -0.675  -4.3814  -1.2942  -2.4561
 GR1  C10   C  CR15   0  -0.340  -2.1033  -0.7606  -2.8901
 GR1  C11   C  CR5    0   0.108  -2.4772   0.4666  -0.8812
 GR1  C12   C  CR5    0   0.138  -1.6769  -0.5122  -1.4666
 GR1  C13   C  CR15   0   0.035  -3.5506  -0.2331  -2.8818
 GR1  C14   C  CH2    0  -0.529  -3.5319   0.9103  -1.8531
 GR1  C22   C  C1     0  -0.316  -0.6618  -1.1003  -0.7285
 GR1  C23   C  C1     0  -0.319  -0.4395  -0.6870   0.5799
 GR1  C24   C  C      0   0.080  -1.2234   0.3084   1.1668
 GR1  C25   C  C1     0  -0.393  -2.2576   0.8818   0.4187
 GR1  C3    C  CR16   0  -0.226  -0.8705   2.5120   4.2080
 GR1  C4    C  CR16   0  -0.272  -0.4603   1.6027   5.1718
 GR1  C26   C  C      0   0.512   0.0257  -0.7604   5.8759
 GR1  C5    C  CR6    0  -0.046  -0.3088   0.2622   4.8330
 GR1  C6    C  CR16   0  -0.346  -0.5831  -0.1589   3.5377
 GR1  C27   C  CH3    0  -0.660   0.8254  -1.1740   8.9105
 GR1  C1    C  CH2    0  -0.322   2.2938   0.2196   6.0836
 GR1  C2    C  CH3    0  -0.662   2.5941   1.3415   7.0640
 GR1  C16   C  CH1    0  -0.312  -1.2355  -0.0090  -3.9187
 GR1  C15   C  C      0   0.410  -1.7864  -0.2521  -5.3406
 GR1  H72   H  HCH2   0   0.246   2.5753  -1.6025   7.7342
 GR1  H71   H  HCH2   0   0.251   1.1879  -2.5852   7.3226
 GR1  H9    H  HCR6   0   0.258  -1.4015   2.8207   2.1613
 GR1  H172  H  HCH2   0   0.218   0.6209  -0.2332  -2.8497
 GR1  H171  H  HCH2   0   0.203   0.2986  -1.5216  -3.9900
 GR1  H182  H  HCH2   0   0.214   0.8095   0.0259  -5.8810
 GR1  H181  H  HCH2   0   0.205   1.0186   1.3488  -4.7532
 GR1  H192  H  HCH2   0   0.213   2.9238   0.1062  -3.6801
 GR1  H191  H  HCH2   0   0.213   2.7072  -1.1995  -4.8210
 GR1  H202  H  HCH2   0   0.249   3.1519   0.3952  -6.7152
 GR1  H201  H  HCH2   0   0.248   3.3783   1.6861  -5.5684
 GR1  H2N   H  H      0   0.310   6.3862  -0.6817  -4.8024
 GR1  H32   H  HNH2   0   0.383   6.7184   0.8946  -6.4320
 GR1  H31   H  HNH2   0   0.388   5.3502   1.6960  -7.0150
 GR1  H3    H  HOH1   0   0.446  -5.2827  -0.9635  -2.3929
 GR1  H10   H  HCR5   0   0.240  -2.0809  -1.8232  -3.1483
 GR1  H13   H  HCR5   0   0.220  -3.8626   0.1315  -3.8671
 GR1  H142  H  HCH2   0   0.251  -3.2433   1.8517  -2.3309
 GR1  H141  H  HCH2   0   0.256  -4.5094   1.0808  -1.3953
 GR1  H22   H  H      0   0.250  -0.0399  -1.8759  -1.1588
 GR1  H23   H  H      0   0.248   0.3691  -1.1344   1.1445
 GR1  H25   H  H      0   0.245  -2.9022   1.6286   0.8682
 GR1  H3C1  H  HCR6   0   0.262  -0.9918   3.5555   4.4676
 GR1  H4    H  HCR6   0   0.261  -0.2697   1.9374   6.1837
 GR1  H6    H  HCR6   0   0.258  -0.4982  -1.2109   3.2923
 GR1  H273  H  HCH3   0   0.233   1.0853  -1.8866   9.6941
 GR1  H272  H  HCH3   0   0.227   1.1493  -0.1852   9.2360
 GR1  H271  H  HCH3   0   0.233  -0.2595  -1.1641   8.8157
 GR1  H12   H  HCH2   0   0.255   3.1874  -0.3954   5.9498
 GR1  H11   H  HCH2   0   0.264   2.0596   0.6325   5.1047
 GR1  H23A  H  HCH3   0   0.239   3.4341   1.9311   6.6966
 GR1  H22A  H  HCH3   0   0.229   1.7415   2.0105   7.1839
 GR1  H21   H  HCH3   0   0.233   2.8662   0.9607   8.0487
 GR1  H16   H  HCH1   0   0.200  -1.2844   1.0655  -3.7024

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    1.459  0.020  1.459
 GR1  N1   C26   single    1.346  0.020  1.346
 GR1  N1   C1    single    1.457  0.020  1.457
 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  1.397  0.020  1.397
 GR1  C8   C24   single    1.477  0.020  1.477
 GR1  C8   C6    aromatic  1.395  0.020  1.395
 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    1.528  0.020  1.528
 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    1.277  0.020  1.277
 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   deloc     1.249  0.020  1.249
 GR1  O2A  C15   deloc     1.248  0.020  1.248
 GR1  O3   C13   single    1.413  0.020  1.413
 GR1  O3   H3    single    0.850  0.020  0.980
 GR1  C10  C12   single    1.507  0.020  1.507
 GR1  C10  C13   single    1.540  0.020  1.540
 GR1  C10  C16   single    1.542  0.020  1.542
 GR1  C10  H10   single    0.970  0.020  1.090
 GR1  C11  C12   aromatic  1.393  0.020  1.393
 GR1  C11  C14   single    1.501  0.020  1.501
 GR1  C11  C25   aromatic  1.382  0.020  1.382
 GR1  C12  C22   aromatic  1.386  0.020  1.386
 GR1  C13  C14   single    1.538  0.020  1.538
 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    1.498  0.020  1.498
 GR1  C5   C6    aromatic  1.389  0.020  1.389
 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    1.544  0.020  1.544
 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   124.39  3.000
 GR1  C1    N1   C7    116.99  3.000
 GR1  C26   N1   C7    118.36  3.000
 GR1  H71   C7   H72   106.63  3.000
 GR1  H71   C7   C27   110.09  3.000
 GR1  H72   C7   C27   109.83  3.000
 GR1  H71   C7   N1    109.43  3.000
 GR1  H72   C7   N1    107.24  3.000
 GR1  C27   C7   N1    113.36  3.000
 GR1  C6    C8   C24   121.01  3.000
 GR1  C6    C8   C9    118.36  3.000
 GR1  C24   C8   C9    120.63  3.000
 GR1  H9    C9   C3    119.39  3.000
 GR1  H9    C9   C8    119.81  3.000
 GR1  C3    C9   C8    120.79  3.000
 GR1  H171  C17  H172  106.22  3.000
 GR1  H171  C17  C16   109.38  3.000
 GR1  H172  C17  C16   109.35  3.000
 GR1  H171  C17  C18   109.51  3.000
 GR1  H172  C17  C18   108.09  3.000
 GR1  C16   C17  C18   113.99  3.000
 GR1  H181  C18  H182  106.18  3.000
 GR1  H181  C18  C19   109.57  3.000
 GR1  H182  C18  C19   109.04  3.000
 GR1  H181  C18  C17   109.29  3.000
 GR1  H182  C18  C17   110.23  3.000
 GR1  C19   C18  C17   112.34  3.000
 GR1  H191  C19  H192  106.12  3.000
 GR1  H191  C19  C20   109.63  3.000
 GR1  H192  C19  C20   109.61  3.000
 GR1  H191  C19  C18   109.56  3.000
 GR1  H192  C19  C18   109.72  3.000
 GR1  C20   C19  C18   112.02  3.000
 GR1  H201  C20  H202  105.25  3.000
 GR1  H201  C20  C21   108.15  3.000
 GR1  H202  C20  C21   108.01  3.000
 GR1  H201  C20  C19   109.68  3.000
 GR1  H202  C20  C19   109.96  3.000
 GR1  C21   C20  C19   115.29  3.000
 GR1  N3    C21  N2    125.65  3.000
 GR1  N3    C21  C20   113.82  3.000
 GR1  N2    C21  C20   120.49  3.000
 GR1  H2N   N2   C21   110.91  3.000
 GR1  H31   N3   H32   114.02  3.000
 GR1  H31   N3   C21   118.34  3.000
 GR1  H32   N3   C21   118.29  3.000
 GR1  H3    O3   C13   108.20  3.000
 GR1  H10   C10  C16   107.74  3.000
 GR1  H10   C10  C13   110.68  3.000
 GR1  C16   C10  C13   111.44  3.000
 GR1  H10   C10  C12   112.18  3.000
 GR1  C16   C10  C12   113.00  3.000
 GR1  C13   C10  C12   101.79  3.000
 GR1  C25   C11  C14   129.18  3.000
 GR1  C25   C11  C12   120.99  3.000
 GR1  C14   C11  C12   109.82  3.000
 GR1  C22   C12  C11   119.67  3.000
 GR1  C22   C12  C10   129.83  3.000
 GR1  C11   C12  C10   110.51  3.000
 GR1  H13   C13  C14   110.94  3.000
 GR1  H13   C13  C10   112.12  3.000
 GR1  C14   C13  C10   104.28  3.000
 GR1  H13   C13  O3    110.69  3.000
 GR1  C14   C13  O3    111.33  3.000
 GR1  C10   C13  O3    107.27  3.000
 GR1  H141  C14  H142  106.53  3.000
 GR1  H141  C14  C13   112.67  3.000
 GR1  H142  C14  C13   110.53  3.000
 GR1  H141  C14  C11   113.79  3.000
 GR1  H142  C14  C11   110.58  3.000
 GR1  C13   C14  C11   102.82  3.000
 GR1  H22   C22  C23   119.67  3.000
 GR1  H22   C22  C12   120.84  3.000
 GR1  C23   C22  C12   119.49  3.000
 GR1  H23   C23  C24   119.64  3.000
 GR1  H23   C23  C22   119.16  3.000
 GR1  C24   C23  C22   121.19  3.000
 GR1  C25   C24  C23   118.83  3.000
 GR1  C25   C24  C8    120.42  3.000
 GR1  C23   C24  C8    120.75  3.000
 GR1  H25   C25  C24   120.00  3.000
 GR1  H25   C25  C11   120.16  3.000
 GR1  C24   C25  C11   119.82  3.000
 GR1  H3C1  C3   C4    119.90  3.000
 GR1  H3C1  C3   C9    119.79  3.000
 GR1  C4    C3   C9    120.30  3.000
 GR1  H4    C4   C5    120.43  3.000
 GR1  H4    C4   C3    119.92  3.000
 GR1  C5    C4   C3    119.65  3.000
 GR1  C5    C26  O1    119.16  3.000
 GR1  C5    C26  N1    118.08  3.000
 GR1  O1    C26  N1    122.75  3.000
 GR1  C6    C5   C26   119.08  3.000
 GR1  C6    C5   C4    119.85  3.000
 GR1  C26   C5   C4    120.83  3.000
 GR1  H6    C6   C5    119.33  3.000
 GR1  H6    C6   C8    119.65  3.000
 GR1  C5    C6   C8    121.01  3.000
 GR1  H271  C27  H272  108.28  3.000
 GR1  H271  C27  H273  107.81  3.000
 GR1  H272  C27  H273  107.90  3.000
 GR1  H271  C27  C7    111.39  3.000
 GR1  H272  C27  C7    111.47  3.000
 GR1  H273  C27  C7    109.86  3.000
 GR1  H11   C1   H12   106.23  3.000
 GR1  H11   C1   C2    110.05  3.000
 GR1  H12   C1   C2    109.44  3.000
 GR1  H11   C1   N1    109.22  3.000
 GR1  H12   C1   N1    107.64  3.000
 GR1  C2    C1   N1    113.96  3.000
 GR1  H21   C2   H22A  108.07  3.000
 GR1  H21   C2   H23A  107.51  3.000
 GR1  H22A  C2   H23A  107.93  3.000
 GR1  H21   C2   C1    111.97  3.000
 GR1  H22A  C2   C1    111.68  3.000
 GR1  H23A  C2   C1    109.52  3.000
 GR1  H16   C16  C15   108.65  3.000
 GR1  H16   C16  C10   108.72  3.000
 GR1  C15   C16  C10   109.68  3.000
 GR1  H16   C16  C17   107.97  3.000
 GR1  C15   C16  C17   109.83  3.000
 GR1  C10   C16  C17   111.92  3.000
 GR1  C16   C15  O2A   117.61  3.000
 GR1  C16   C15  O2    116.16  3.000
 GR1  O2A   C15  O2    126.23  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  Var_01    C13   C14  C11  C12    18.19  30.0  1
 GR1  Var_02    C4    C5   C26  N1    -64.09  30.0  2
 GR1  Var_03    C2    C1   N1   C7    -72.50  30.0  3
 GR1  Var_04    C20   C19  C18  C17  -178.98  30.0  3
 GR1  Var_05    C21   C20  C19  C18  -179.32  30.0  3
 GR1  Var_06    C16   C17  C18  C19   176.08  30.0  1
 GR1  Var_07    N2    C21  C20  C19    -0.90  30.0  3
 GR1  Var_08    C27   C7   N1   C26   -79.00  30.0  3
 GR1  Var_09    H273  C27  C7   N1   -179.12  30.0  3
 GR1  Var_10    H23A  C2   C1   N1    178.02  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

