# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:10:28 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4n(ccc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25
#
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
 GS2  GS2  2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide  ligand  66  39  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GS2
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
 GS2  C1    C  CH3   0  -0.517  -7.4820   2.2286  -2.3155
 GS2  N1    N  NH1   0  -0.603  -6.9508   0.9875  -1.7983
 GS2  C2    C  C     0   0.551  -6.2533   0.9334  -0.6653
 GS2  O1    O  O     0  -0.505  -5.9960   1.9386  -0.0028
 GS2  C3    C  CR6   0  -0.357  -5.7459  -0.4126  -0.2471
 GS2  C4    C  CR6   0   0.552  -6.5752  -1.5243  -0.2123
 GS2  F1    F  F     0  -0.306  -7.8655  -1.3718  -0.5485
 GS2  C5    C  CR16  0  -0.421  -6.1501  -2.7811   0.1610
 GS2  C6    C  CR16  0  -0.234  -4.8205  -2.9236   0.5228
 GS2  C7    C  CR16  0  -0.314  -3.9529  -1.8445   0.5350
 GS2  C8    C  CR6   0   0.390  -4.4051  -0.5741   0.1718
 GS2  N2    N  NH1   0  -0.803  -3.6081   0.5590   0.2159
 GS2  C9    C  CR6   0   0.523  -2.2550   0.6964   0.2194
 GS2  N3    N  N     0  -0.547  -1.4595  -0.3538   0.1726
 GS2  C10   C  CR6   0   0.606  -0.1253  -0.1621   0.1715
 GS2  N4    N  NH1   0  -0.769   0.5719  -1.3356   0.1366
 GS2  C11   C  CR6   0   0.279   1.9349  -1.5920   0.1672
 GS2  C12   C  CR16  0  -0.388   2.9208  -0.6168   0.0988
 GS2  C13   C  CR56  0   0.385   4.2522  -1.0251   0.1404
 GS2  N5    N  NR5   0  -0.626   5.4372  -0.2818   0.1070
 GS2  C14   C  CR15  0  -0.023   6.5066  -1.1744   0.1933
 GS2  C15   C  CR15  0  -0.384   6.0433  -2.4389   0.2788
 GS2  C16   C  CR56  0   0.040   4.6104  -2.3708   0.2485
 GS2  C17   C  CR16  0  -0.481   3.6181  -3.3533   0.3090
 GS2  C18   C  CR6   0   0.320   2.2964  -2.9675   0.2673
 GS2  O2    O  O2    0  -0.489   1.2513  -3.8226   0.3163
 GS2  C19   C  CH3   0  -0.432   1.5127  -5.2091   0.3829
 GS2  C20   C  C     0   0.554   5.5421   1.0916  -0.0369
 GS2  O3    O  O     0  -0.417   4.5623   1.7812  -0.1861
 GS2  C21   C  CH2   0  -0.424   6.9551   1.6478  -0.0078
 GS2  N6    N  NT    0  -0.401   6.9760   3.0851  -0.0563
 GS2  C22   C  CH3   0  -0.530   6.6381   3.6800   1.2214
 GS2  C23   C  CH3   0  -0.523   8.2560   3.5739  -0.5285
 GS2  N7    N  N     0  -0.521   0.5098   0.9928   0.2021
 GS2  C24   C  CR56  0   0.539  -0.3132   2.0427   0.2459
 GS2  N8    N  NR15  0  -0.667   0.0525   3.3428   0.2804
 GS2  C25   C  CR15  0  -0.020  -1.0741   4.1328   0.3166
 GS2  C26   C  CR15  0  -0.438  -2.1840   3.3424   0.3049
 GS2  C27   C  CR56  0  -0.146  -1.7097   1.9951   0.2614
 GS2  H1    H  HCH3  0   0.256  -8.0111   2.0129  -3.2385
 GS2  H1A   H  HCH3  0   0.246  -8.1805   2.6856  -1.6151
 GS2  H1B   H  HCH3  0   0.244  -6.6885   2.9451  -2.5294
 GS2  HN1   H  HNH1  0   0.415  -7.0704   0.1553  -2.3509
 GS2  H5    H  HCR6  0   0.283  -6.8395  -3.6139   0.1724
 GS2  H6    H  HCR6  0   0.275  -4.4516  -3.8963   0.8188
 GS2  H7    H  HCR6  0   0.291  -2.9282  -1.9844   0.8348
 GS2  HN2   H  HNH1  0   0.430  -4.1325   1.4244   0.2369
 GS2  HN4   H  HNH1  0   0.405  -0.0231  -2.1488   0.1335
 GS2  H12   H  HCR6  0   0.309   2.6404   0.4167   0.0194
 GS2  H14   H  HCR5  0   0.301   7.5257  -0.8289   0.1780
 GS2  H15   H  HCR5  0   0.259   6.6496  -3.3274   0.3553
 GS2  H17   H  HCR6  0   0.280   3.8996  -4.3947   0.3912
 GS2  H19   H  HCH3  0   0.230   2.0532  -5.4770   1.2946
 GS2  H19A  H  HCH3  0   0.263   0.5460  -5.7061   0.3887
 GS2  H19B  H  HCH3  0   0.230   2.0844  -5.5551  -0.4821
 GS2  H21   H  HCH2  0   0.248   7.4899   1.2445   0.8680
 GS2  H21A  H  HCH2  0   0.294   7.4749   1.2523  -0.8867
 GS2  H22   H  HCH3  0   0.196   7.3588   3.4236   2.0134
 GS2  H22A  H  HCH3  0   0.237   6.6213   4.7663   1.1269
 GS2  H22B  H  HCH3  0   0.241   5.6490   3.3656   1.5498
 GS2  H23   H  HCH3  0   0.238   8.4762   3.1636  -1.5145
 GS2  H23A  H  HCH3  0   0.237   8.2210   4.6601  -0.6194
 GS2  H23B  H  HCH3  0   0.197   9.0945   3.3226   0.1389
 GS2  HN8   H  HNR5  0   0.409   1.0009   3.6819   0.2804
 GS2  H25   H  HCR5  0   0.286  -0.9881   5.2060   0.3475
 GS2  H26   H  HCR5  0   0.251  -3.2046   3.6914   0.3255

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
 GS2  C1   N1    single    1.446  0.020  1.446
 GS2  N1   C2    single    1.332  0.020  1.332
 GS2  C2   O1    double    1.231  0.020  1.231
 GS2  C2   C3    single    1.498  0.020  1.498
 GS2  C3   C4    aromatic  1.387  0.020  1.387
 GS2  C3   C8    aromatic  1.414  0.020  1.414
 GS2  C4   F1    single    1.342  0.020  1.342
 GS2  C4   C5    aromatic  1.378  0.020  1.378
 GS2  C5   C6    aromatic  1.385  0.020  1.385
 GS2  C6   C7    aromatic  1.385  0.020  1.385
 GS2  C7   C8    aromatic  1.397  0.020  1.397
 GS2  C8   N2    single    1.386  0.020  1.386
 GS2  N2   C9    single    1.360  0.020  1.360
 GS2  C9   N3    aromatic  1.318  0.020  1.318
 GS2  C9   C27   aromatic  1.409  0.020  1.409
 GS2  N3   C10   aromatic  1.348  0.020  1.348
 GS2  C10  N4    single    1.365  0.020  1.365
 GS2  C10  N7    aromatic  1.318  0.020  1.318
 GS2  N4   C11   single    1.387  0.020  1.387
 GS2  C11  C12   aromatic  1.388  0.020  1.388
 GS2  C11  C18   aromatic  1.426  0.020  1.426
 GS2  C12  C13   aromatic  1.393  0.020  1.393
 GS2  C13  N5    aromatic  1.399  0.020  1.399
 GS2  C13  C16   aromatic  1.397  0.020  1.397
 GS2  N5   C14   aromatic  1.396  0.020  1.396
 GS2  N5   C20   single    1.385  0.020  1.385
 GS2  C14  C15   aromatic  1.349  0.020  1.349
 GS2  C15  C16   aromatic  1.435  0.020  1.435
 GS2  C16  C17   aromatic  1.398  0.020  1.398
 GS2  C17  C18   aromatic  1.378  0.020  1.378
 GS2  C18  O2    single    1.351  0.020  1.351
 GS2  O2   C19   single    1.412  0.020  1.412
 GS2  C20  O3    double    1.207  0.020  1.207
 GS2  C20  C21   single    1.519  0.020  1.519
 GS2  C21  N6    single    1.438  0.020  1.438
 GS2  N6   C22   single    1.449  0.020  1.449
 GS2  N6   C23   single    1.449  0.020  1.449
 GS2  N7   C24   aromatic  1.335  0.020  1.335
 GS2  C24  N8    aromatic  1.351  0.020  1.351
 GS2  C24  C27   aromatic  1.397  0.020  1.397
 GS2  N8   C25   aromatic  1.376  0.020  1.376
 GS2  C25  C26   aromatic  1.363  0.020  1.363
 GS2  C26  C27   aromatic  1.429  0.020  1.429
 GS2  C1   H1    single    0.970  0.020  1.090
 GS2  C1   H1A   single    0.970  0.020  1.090
 GS2  C1   H1B   single    0.970  0.020  1.090
 GS2  N1   HN1   single    0.860  0.020  1.020
 GS2  C5   H5    single    0.930  0.020  1.080
 GS2  C6   H6    single    0.930  0.020  1.080
 GS2  C7   H7    single    0.930  0.020  1.080
 GS2  N2   HN2   single    0.860  0.020  1.020
 GS2  N4   HN4   single    0.860  0.020  1.020
 GS2  C12  H12   single    0.930  0.020  1.080
 GS2  C14  H14   single    0.930  0.020  1.080
 GS2  C15  H15   single    0.930  0.020  1.080
 GS2  C17  H17   single    0.930  0.020  1.080
 GS2  C19  H19   single    0.970  0.020  1.090
 GS2  C19  H19A  single    0.970  0.020  1.090
 GS2  C19  H19B  single    0.970  0.020  1.090
 GS2  C21  H21   single    0.970  0.020  1.090
 GS2  C21  H21A  single    0.970  0.020  1.090
 GS2  C22  H22   single    0.970  0.020  1.090
 GS2  C22  H22A  single    0.970  0.020  1.090
 GS2  C22  H22B  single    0.970  0.020  1.090
 GS2  C23  H23   single    0.970  0.020  1.090
 GS2  C23  H23A  single    0.970  0.020  1.090
 GS2  C23  H23B  single    0.970  0.020  1.090
 GS2  N8   HN8   single    0.860  0.020  1.020
 GS2  C25  H25   single    0.930  0.020  1.080
 GS2  C26  H26   single    0.930  0.020  1.080

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
 GS2  H1B   C1   H1A   108.48  3.000
 GS2  H1B   C1   H1    108.57  3.000
 GS2  H1A   C1   H1    108.50  3.000
 GS2  H1B   C1   N1    111.53  3.000
 GS2  H1A   C1   N1    111.45  3.000
 GS2  H1    C1   N1    108.22  3.000
 GS2  HN1   N1   C2    119.74  3.000
 GS2  HN1   N1   C1    118.03  3.000
 GS2  C2    N1   C1    122.12  3.000
 GS2  C3    C2   O1    120.84  3.000
 GS2  C3    C2   N1    116.83  3.000
 GS2  O1    C2   N1    122.29  3.000
 GS2  C8    C3   C4    117.89  3.000
 GS2  C8    C3   C2    120.43  3.000
 GS2  C4    C3   C2    121.64  3.000
 GS2  C5    C4   F1    117.90  3.000
 GS2  C5    C4   C3    123.58  3.000
 GS2  F1    C4   C3    118.51  3.000
 GS2  H5    C5   C6    122.00  3.000
 GS2  H5    C5   C4    120.57  3.000
 GS2  C6    C5   C4    117.42  3.000
 GS2  H6    C6   C7    118.99  3.000
 GS2  H6    C6   C5    119.43  3.000
 GS2  C7    C6   C5    121.57  3.000
 GS2  H7    C7   C8    119.92  3.000
 GS2  H7    C7   C6    119.84  3.000
 GS2  C8    C7   C6    120.24  3.000
 GS2  N2    C8   C7    123.31  3.000
 GS2  N2    C8   C3    117.47  3.000
 GS2  C7    C8   C3    119.21  3.000
 GS2  HN2   N2   C9    115.40  3.000
 GS2  HN2   N2   C8    113.69  3.000
 GS2  C9    N2   C8    130.90  3.000
 GS2  C27   C9   N3    120.11  3.000
 GS2  C27   C9   N2    118.57  3.000
 GS2  N3    C9   N2    121.32  3.000
 GS2  C10   N3   C9    118.95  3.000
 GS2  N7    C10  N4    120.49  3.000
 GS2  N7    C10  N3    126.97  3.000
 GS2  N4    C10  N3    112.54  3.000
 GS2  HN4   N4   C11   115.53  3.000
 GS2  HN4   N4   C10   113.09  3.000
 GS2  C11   N4   C10   131.30  3.000
 GS2  C18   C11  C12   120.07  3.000
 GS2  C18   C11  N4    115.41  3.000
 GS2  C12   C11  N4    124.52  3.000
 GS2  H12   C12  C13   122.27  3.000
 GS2  H12   C12  C11   119.62  3.000
 GS2  C13   C12  C11   118.11  3.000
 GS2  C16   C13  N5    107.25  3.000
 GS2  C16   C13  C12   121.99  3.000
 GS2  N5    C13  C12   130.76  3.000
 GS2  C20   N5   C14   125.64  3.000
 GS2  C20   N5   C13   126.40  3.000
 GS2  C14   N5   C13   107.92  3.000
 GS2  H14   C14  C15   128.82  3.000
 GS2  H14   C14  N5    121.29  3.000
 GS2  C15   C14  N5    109.88  3.000
 GS2  H15   C15  C16   127.02  3.000
 GS2  H15   C15  C14   125.70  3.000
 GS2  C16   C15  C14   107.29  3.000
 GS2  C17   C16  C15   132.44  3.000
 GS2  C17   C16  C13   119.90  3.000
 GS2  C15   C16  C13   107.66  3.000
 GS2  H17   C17  C18   121.44  3.000
 GS2  H17   C17  C16   119.68  3.000
 GS2  C18   C17  C16   118.88  3.000
 GS2  O2    C18  C17   124.31  3.000
 GS2  O2    C18  C11   114.65  3.000
 GS2  C17   C18  C11   121.04  3.000
 GS2  C19   O2   C18   118.67  3.000
 GS2  H19B  C19  H19A  108.94  3.000
 GS2  H19B  C19  H19   108.89  3.000
 GS2  H19A  C19  H19   108.86  3.000
 GS2  H19B  C19  O2    111.73  3.000
 GS2  H19A  C19  O2    106.53  3.000
 GS2  H19   C19  O2    111.80  3.000
 GS2  C21   C20  O3    123.24  3.000
 GS2  C21   C20  N5    115.57  3.000
 GS2  O3    C20  N5    121.18  3.000
 GS2  H21A  C21  H21   105.98  3.000
 GS2  H21A  C21  N6    109.08  3.000
 GS2  H21   C21  N6    112.66  3.000
 GS2  H21A  C21  C20   107.10  3.000
 GS2  H21   C21  C20   109.43  3.000
 GS2  N6    C21  C20   112.26  3.000
 GS2  C23   N6   C22   110.77  3.000
 GS2  C23   N6   C21   111.15  3.000
 GS2  C22   N6   C21   112.15  3.000
 GS2  H22B  C22  H22A  107.45  3.000
 GS2  H22B  C22  H22   108.09  3.000
 GS2  H22A  C22  H22   107.72  3.000
 GS2  H22B  C22  N6    111.05  3.000
 GS2  H22A  C22  N6    109.64  3.000
 GS2  H22   C22  N6    112.70  3.000
 GS2  H23B  C23  H23A  107.60  3.000
 GS2  H23B  C23  H23   107.97  3.000
 GS2  H23A  C23  H23   107.81  3.000
 GS2  H23B  C23  N6    113.47  3.000
 GS2  H23A  C23  N6    109.56  3.000
 GS2  H23   C23  N6    110.25  3.000
 GS2  C24   N7   C10   113.13  3.000
 GS2  C27   C24  N8    107.64  3.000
 GS2  C27   C24  N7    126.14  3.000
 GS2  N8    C24  N7    126.22  3.000
 GS2  HN8   N8   C25   125.27  3.000
 GS2  HN8   N8   C24   125.37  3.000
 GS2  C25   N8   C24   109.36  3.000
 GS2  H25   C25  C26   130.03  3.000
 GS2  H25   C25  N8    120.49  3.000
 GS2  C26   C25  N8    109.49  3.000
 GS2  H26   C26  C27   128.29  3.000
 GS2  H26   C26  C25   125.65  3.000
 GS2  C27   C26  C25   106.06  3.000
 GS2  C26   C27  C24   107.46  3.000
 GS2  C26   C27  C9    137.85  3.000
 GS2  C24   C27  C9    114.69  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
 GS2  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 GS2  CONST_02  C6   C7   C8   C3      0.00   0.0  0
 GS2  CONST_03  C7   C8   C3   C4      0.00   0.0  0
 GS2  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 GS2  CONST_05  C8   C3   C4   C5      0.00   0.0  0
 GS2  CONST_06  C8   C7   C6   C5      0.00   0.0  0
 GS2  CONST_07  N7   C10  N3   C9      0.00   0.0  0
 GS2  CONST_08  N7   C24  C27  C9      0.00   0.0  0
 GS2  CONST_09  N8   C24  C27  C9    180.00   0.0  0
 GS2  CONST_10  C25  C26  C27  C9    180.00   0.0  0
 GS2  CONST_11  C24  C27  C9   N3      0.00   0.0  0
 GS2  CONST_12  C26  C27  C9   N3    180.00   0.0  0
 GS2  CONST_13  C24  N7   C10  N3      0.00   0.0  0
 GS2  CONST_14  C27  C9   N3   C10     0.00   0.0  0
 GS2  CONST_15  N8   C24  N7   C10   180.00   0.0  0
 GS2  CONST_16  C27  C24  N7   C10     0.00   0.0  0
 GS2  CONST_17  N5   C13  C12  C11   180.00   0.0  0
 GS2  CONST_18  C16  C13  C12  C11     0.00   0.0  0
 GS2  CONST_19  C16  C17  C18  C11     0.00   0.0  0
 GS2  CONST_20  C17  C18  C11  C12     0.00   0.0  0
 GS2  CONST_21  C14  N5   C13  C12   180.00   0.0  0
 GS2  CONST_22  C15  C16  C13  C12   180.00   0.0  0
 GS2  CONST_23  C17  C16  C13  C12     0.00   0.0  0
 GS2  CONST_24  C18  C11  C12  C13     0.00   0.0  0
 GS2  CONST_25  C15  C14  N5   C13     0.00   0.0  0
 GS2  CONST_26  C14  C15  C16  C13     0.00   0.0  0
 GS2  CONST_27  C18  C17  C16  C13     0.00   0.0  0
 GS2  CONST_28  C15  C16  C13  N5      0.00   0.0  0
 GS2  CONST_29  C17  C16  C13  N5    180.00   0.0  0
 GS2  CONST_30  C16  C15  C14  N5      0.00   0.0  0
 GS2  CONST_31  C16  C13  N5   C14     0.00   0.0  0
 GS2  CONST_32  C17  C16  C15  C14   180.00   0.0  0
 GS2  CONST_33  C18  C17  C16  C15   180.00   0.0  0
 GS2  CONST_34  C25  N8   C24  N7    180.00   0.0  0
 GS2  CONST_35  C26  C27  C24  N7    180.00   0.0  0
 GS2  CONST_36  C26  C25  N8   C24     0.00   0.0  0
 GS2  CONST_37  C25  C26  C27  C24     0.00   0.0  0
 GS2  CONST_38  C26  C27  C24  N8      0.00   0.0  0
 GS2  CONST_39  C27  C26  C25  N8      0.00   0.0  0
 GS2  CONST_40  C27  C24  N8   C25     0.00   0.0  0
 GS2  CONST_41  C5   C4   C3   C2    180.00   0.0  0
 GS2  CONST_42  C7   C8   C3   C2    180.00   0.0  0
 GS2  CONST_43  N2   C8   C3   C4    180.00   0.0  0
 GS2  CONST_44  C8   C3   C4   F1    180.00   0.0  0
 GS2  CONST_45  C6   C5   C4   F1    180.00   0.0  0
 GS2  CONST_46  N2   C8   C7   C6    180.00   0.0  0
 GS2  CONST_47  C10  N3   C9   N2    180.00   0.0  0
 GS2  CONST_48  C24  C27  C9   N2    180.00   0.0  0
 GS2  CONST_49  C26  C27  C9   N2      0.00   0.0  0
 GS2  CONST_50  N4   C10  N3   C9    180.00   0.0  0
 GS2  CONST_51  C24  N7   C10  N4    180.00   0.0  0
 GS2  CONST_52  C13  C12  C11  N4    180.00   0.0  0
 GS2  CONST_53  C17  C18  C11  N4    180.00   0.0  0
 GS2  CONST_54  O2   C18  C11  C12   180.00   0.0  0
 GS2  CONST_55  C20  N5   C13  C12     0.00   0.0  0
 GS2  CONST_56  C20  N5   C14  C15   180.00   0.0  0
 GS2  CONST_57  C20  N5   C13  C16   180.00   0.0  0
 GS2  CONST_58  O2   C18  C17  C16   180.00   0.0  0
 GS2  CONST_59  H5   C5   C4   C3    180.00   0.0  0
 GS2  CONST_60  H7   C7   C8   C3    180.00   0.0  0
 GS2  CONST_61  H6   C6   C5   C4    180.00   0.0  0
 GS2  CONST_62  H26  C26  C27  C9      0.00   0.0  0
 GS2  CONST_63  H17  C17  C18  C11   180.00   0.0  0
 GS2  CONST_64  H14  C14  N5   C13   180.00   0.0  0
 GS2  CONST_65  H15  C15  C16  C13   180.00   0.0  0
 GS2  CONST_66  H12  C12  C13  N5      0.00   0.0  0
 GS2  CONST_67  HN8  N8   C24  N7      0.00   0.0  0
 GS2  CONST_68  H25  C25  N8   C24   180.00   0.0  0
 GS2  CONST_69  O3   C20  N5   C13     0.00   0.0  0
 GS2  CONST_70  C21  C20  N5   C13   180.00   0.0  0
 GS2  CONST_71  O3   C20  N5   C14   180.00   0.0  0
 GS2  CONST_72  C21  C20  N5   C14     0.00   0.0  0
 GS2  CONST_73  C3   C2   N1   C1    180.00   0.0  0
 GS2  CONST_74  HN1  N1   C2   C3      0.00   0.0  0
 GS2  CONST_75  O1   C2   N1   C1      0.00   0.0  0
 GS2  Var_01    C9   N2   C8   C3   -160.10  30.0  2
 GS2  Var_02    N3   C9   N2   C8      0.18  30.0  2
 GS2  Var_03    C11  N4   C10  N3   -177.58  30.0  2
 GS2  Var_04    C12  C11  N4   C10    -7.36  30.0  2
 GS2  Var_05    C4   C3   C2   N1    -49.23  30.0  2
 GS2  Var_06    N6   C21  C20  N5   -175.40  30.0  3
 GS2  Var_07    H19  C19  O2   C18    62.57  30.0  3
 GS2  Var_08    C22  N6   C21  C20    77.02  30.0  3
 GS2  Var_09    H1   C1   N1   C2   -179.70  30.0  3
 GS2  Var_10    H22  C22  N6   C21    62.62  30.0  3
 GS2  Var_11    H23  C23  N6   C21    57.71  30.0  3

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
 GS2  plan-1  C2   0.020
 GS2  plan-1  C3   0.020
 GS2  plan-1  C4   0.020
 GS2  plan-1  F1   0.020
 GS2  plan-1  C5   0.020
 GS2  plan-1  C6   0.020
 GS2  plan-1  C7   0.020
 GS2  plan-1  C8   0.020
 GS2  plan-1  N2   0.020
 GS2  plan-1  H5   0.020
 GS2  plan-1  H6   0.020
 GS2  plan-1  H7   0.020
 GS2  plan-2  N4   0.020
 GS2  plan-2  C11  0.020
 GS2  plan-2  C12  0.020
 GS2  plan-2  C13  0.020
 GS2  plan-2  N5   0.020
 GS2  plan-2  C14  0.020
 GS2  plan-2  C15  0.020
 GS2  plan-2  C16  0.020
 GS2  plan-2  C17  0.020
 GS2  plan-2  C18  0.020
 GS2  plan-2  O2   0.020
 GS2  plan-2  C20  0.020
 GS2  plan-2  O3   0.020
 GS2  plan-2  C21  0.020
 GS2  plan-2  H12  0.020
 GS2  plan-2  H14  0.020
 GS2  plan-2  H15  0.020
 GS2  plan-2  H17  0.020
 GS2  plan-3  N2   0.020
 GS2  plan-3  C9   0.020
 GS2  plan-3  N3   0.020
 GS2  plan-3  C10  0.020
 GS2  plan-3  N4   0.020
 GS2  plan-3  N7   0.020
 GS2  plan-3  C24  0.020
 GS2  plan-3  N8   0.020
 GS2  plan-3  C25  0.020
 GS2  plan-3  C26  0.020
 GS2  plan-3  C27  0.020
 GS2  plan-3  HN8  0.020
 GS2  plan-3  H25  0.020
 GS2  plan-3  H26  0.020
 GS2  plan-4  C1   0.020
 GS2  plan-4  N1   0.020
 GS2  plan-4  C2   0.020
 GS2  plan-4  O1   0.020
 GS2  plan-4  C3   0.020
 GS2  plan-4  HN1  0.020

