# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 06:52:29 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2nc3[nH]ccc3c(Nc4cccc(F)c4C(N)=O)n2)N5CCN(CC5)C(C)C
#
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
 GS3  GS3  2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide  ligand  69  38  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GS3
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
 GS3  C1    C  CH3   0  -0.434   -1.8468   3.5039  -0.6930
 GS3  O1    O  O2    0  -0.485   -1.1942   2.2805  -0.4214
 GS3  C2    C  CR6   0   0.348   -1.9371   1.1831  -0.1637
 GS3  C3    C  CR16  0  -0.478   -3.3171   1.1567  -0.2201
 GS3  C4    C  CR6   0   0.375   -4.0375  -0.0166   0.0609
 GS3  C5    C  CR16  0  -0.383   -3.3088  -1.1520   0.3990
 GS3  C6    C  CR16  0  -0.298   -1.9163  -1.1290   0.4439
 GS3  C7    C  CR6   0   0.244   -1.1998   0.0240   0.1666
 GS3  N1    N  NH1   0  -0.763    0.1871   0.1523   0.2141
 GS3  C8    C  CR6   0   0.596    1.1627  -0.7972   0.1877
 GS3  N2    N  N     0  -0.546    2.4058  -0.2718   0.2062
 GS3  C9    C  CR6   0   0.527    3.4411  -1.0852   0.1771
 GS3  N3    N  NH1   0  -0.793    4.7171  -0.6043   0.1798
 GS3  C10   C  CR6   0   0.417    5.1991   0.6979   0.2240
 GS3  C11   C  CR16  0  -0.317    4.4308   1.7922   0.6321
 GS3  C12   C  CR16  0  -0.234    4.9892   3.0590   0.6698
 GS3  C13   C  CR16  0  -0.425    6.3094   3.2870   0.3123
 GS3  C14   C  CR6   0   0.556    7.0473   2.1980  -0.0967
 GS3  F1    F  F     0  -0.304    8.3296   2.3772  -0.4432
 GS3  C15   C  CR6   0  -0.363    6.5391   0.9122  -0.1522
 GS3  C16   C  C     0   0.454    7.4094  -0.1809  -0.7041
 GS3  O2    O  O     0  -0.441    7.7952  -0.1640  -1.8578
 GS3  N4    N  NH2   0  -0.795    7.6674  -1.1800   0.1600
 GS3  C17   C  CR56  0  -0.148    3.2481  -2.4795   0.1270
 GS3  C18   C  CR15  0  -0.438    4.0516  -3.6606   0.0785
 GS3  C19   C  CR15  0  -0.022    3.1808  -4.7073   0.0363
 GS3  N5    N  NR15  0  -0.668    1.8892  -4.2314   0.0580
 GS3  C20   C  CR56  0   0.529    1.9091  -2.8814   0.1118
 GS3  N6    N  N     0  -0.515    0.8451  -2.0773   0.1444
 GS3  N7    N  NT    0  -0.518   -5.4316  -0.0099  -0.0467
 GS3  C21   C  CH2   0  -0.308   -6.1143  -1.2794   0.0930
 GS3  C22   C  CH2   0  -0.279   -7.5529  -1.1635  -0.3772
 GS3  N8    N  NT    0  -0.422   -8.2502  -0.1301   0.3563
 GS3  C23   C  CH2   0  -0.292   -7.5816   1.1403   0.1699
 GS3  C24   C  CH2   0  -0.298   -6.1437   1.0557   0.6461
 GS3  C25   C  CH1   0  -0.083   -9.6925  -0.1216   0.1229
 GS3  C26   C  CH3   0  -0.664  -10.4186   0.6769   1.1994
 GS3  C27   C  CH3   0  -0.678  -10.1201   0.3459  -1.2711
 GS3  H1    H  HCH3  0   0.263   -1.0647   4.2457  -0.8323
 GS3  H1A   H  HCH3  0   0.230   -2.4466   3.4512  -1.6050
 GS3  H1B   H  HCH3  0   0.230   -2.4874   3.8164   0.1357
 GS3  H3    H  HCR6  0   0.281   -3.8532   2.0467  -0.5197
 GS3  H5    H  HCR6  0   0.261   -3.8035  -2.0797   0.6495
 GS3  H6    H  HCR6  0   0.275   -1.3902  -2.0316   0.7095
 GS3  HN1   H  HNH1  0   0.401    0.5433   1.0945   0.1843
 GS3  HN3   H  HNH1  0   0.415    5.4240  -1.3214   0.1122
 GS3  H11   H  HCR6  0   0.293    3.4008   1.6519   0.9127
 GS3  H12   H  HCR6  0   0.274    4.3781   3.8907   0.9942
 GS3  H13   H  HCR6  0   0.281    6.7495   4.2741   0.3496
 GS3  HN4   H  HNH2  0   0.422    7.5393  -1.0506   1.1512
 GS3  HN4A  H  HNH2  0   0.415    8.2777  -1.9340  -0.1187
 GS3  H18   H  HCR5  0   0.248    5.1277  -3.7388   0.0754
 GS3  H19   H  HCR5  0   0.286    3.3724  -5.7664  -0.0070
 GS3  HN5   H  HNR5  0   0.411    1.0595  -4.8013   0.0288
 GS3  H21   H  HCH2  0   0.247   -5.6137  -2.0304  -0.5200
 GS3  H21A  H  HCH2  0   0.206   -6.1013  -1.6392   1.1335
 GS3  H22   H  HCH2  0   0.193   -7.5535  -0.9902  -1.4662
 GS3  H22A  H  HCH2  0   0.236   -8.0470  -2.1227  -0.2043
 GS3  H23   H  HCH2  0   0.197   -7.5839   1.4696  -0.8819
 GS3  H23A  H  HCH2  0   0.241   -8.0833   1.9164   0.7504
 GS3  H24   H  HCH2  0   0.210   -6.1267   0.8909   1.7342
 GS3  H24A  H  HCH2  0   0.248   -5.6661   2.0150   0.4556
 GS3  H25   H  HCH1  0   0.223  -10.0052  -1.1656   0.2334
 GS3  H26   H  HCH3  0   0.230  -11.4947   0.5175   1.1219
 GS3  H26A  H  HCH3  0   0.228  -10.1009   0.3699   2.1962
 GS3  H26B  H  HCH3  0   0.219  -10.2476   1.7506   1.1027
 GS3  H27   H  HCH3  0   0.231   -9.6174  -0.2071  -2.0658
 GS3  H27A  H  HCH3  0   0.231  -11.1933   0.2012  -1.4019
 GS3  H27B  H  HCH3  0   0.219   -9.9148   1.4074  -1.4204

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
 GS3  C1   O1    single    1.413  0.020  1.413
 GS3  O1   C2    single    1.350  0.020  1.350
 GS3  C2   C3    aromatic  1.381  0.020  1.381
 GS3  C2   C7    aromatic  1.413  0.020  1.413
 GS3  C3   C4    aromatic  1.405  0.020  1.405
 GS3  C4   C5    aromatic  1.391  0.020  1.391
 GS3  C4   N7    single    1.398  0.020  1.398
 GS3  C5   C6    aromatic  1.393  0.020  1.393
 GS3  C6   C7    aromatic  1.386  0.020  1.386
 GS3  C7   N1    single    1.394  0.020  1.394
 GS3  N1   C8    single    1.362  0.020  1.362
 GS3  C8   N2    aromatic  1.350  0.020  1.350
 GS3  C8   N6    aromatic  1.320  0.020  1.320
 GS3  N2   C9    aromatic  1.317  0.020  1.317
 GS3  C9   N3    single    1.364  0.020  1.364
 GS3  C9   C17   aromatic  1.409  0.020  1.409
 GS3  N3   C10   single    1.389  0.020  1.389
 GS3  C10  C11   aromatic  1.398  0.020  1.398
 GS3  C10  C15   aromatic  1.408  0.020  1.408
 GS3  C11  C12   aromatic  1.385  0.020  1.385
 GS3  C12  C13   aromatic  1.387  0.020  1.387
 GS3  C13  C14   aromatic  1.378  0.020  1.378
 GS3  C14  F1    single    1.340  0.020  1.340
 GS3  C14  C15   aromatic  1.384  0.020  1.384
 GS3  C15  C16   single    1.502  0.020  1.502
 GS3  C16  O2    double    1.217  0.020  1.217
 GS3  C16  N4    single    1.346  0.020  1.346
 GS3  C17  C18   aromatic  1.429  0.020  1.429
 GS3  C17  C20   aromatic  1.398  0.020  1.398
 GS3  C18  C19   aromatic  1.362  0.020  1.362
 GS3  C19  N5    aromatic  1.377  0.020  1.377
 GS3  N5   C20   aromatic  1.351  0.020  1.351
 GS3  C20  N6    aromatic  1.334  0.020  1.334
 GS3  N7   C21   single    1.448  0.020  1.448
 GS3  N7   C24   single    1.457  0.020  1.457
 GS3  C21  C22   single    1.518  0.020  1.518
 GS3  C22  N8    single    1.446  0.020  1.446
 GS3  N8   C23   single    1.448  0.020  1.448
 GS3  N8   C25   single    1.461  0.020  1.461
 GS3  C23  C24   single    1.517  0.020  1.517
 GS3  C25  C26   single    1.524  0.020  1.524
 GS3  C25  C27   single    1.531  0.020  1.531
 GS3  C1   H1    single    0.970  0.020  1.090
 GS3  C1   H1A   single    0.970  0.020  1.090
 GS3  C1   H1B   single    0.970  0.020  1.090
 GS3  C3   H3    single    0.930  0.020  1.080
 GS3  C5   H5    single    0.930  0.020  1.080
 GS3  C6   H6    single    0.930  0.020  1.080
 GS3  N1   HN1   single    0.860  0.020  1.020
 GS3  N3   HN3   single    0.860  0.020  1.020
 GS3  C11  H11   single    0.930  0.020  1.080
 GS3  C12  H12   single    0.930  0.020  1.080
 GS3  C13  H13   single    0.930  0.020  1.080
 GS3  N4   HN4   single    0.890  0.020  1.040
 GS3  N4   HN4A  single    0.890  0.020  1.040
 GS3  C18  H18   single    0.930  0.020  1.080
 GS3  C19  H19   single    0.930  0.020  1.080
 GS3  N5   HN5   single    0.860  0.020  1.020
 GS3  C21  H21   single    0.970  0.020  1.090
 GS3  C21  H21A  single    0.970  0.020  1.090
 GS3  C22  H22   single    0.970  0.020  1.090
 GS3  C22  H22A  single    0.970  0.020  1.090
 GS3  C23  H23   single    0.970  0.020  1.090
 GS3  C23  H23A  single    0.970  0.020  1.090
 GS3  C24  H24   single    0.970  0.020  1.090
 GS3  C24  H24A  single    0.970  0.020  1.090
 GS3  C25  H25   single    0.970  0.020  1.090
 GS3  C26  H26   single    0.970  0.020  1.090
 GS3  C26  H26A  single    0.970  0.020  1.090
 GS3  C26  H26B  single    0.970  0.020  1.090
 GS3  C27  H27   single    0.970  0.020  1.090
 GS3  C27  H27A  single    0.970  0.020  1.090
 GS3  C27  H27B  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
 GS3  H1B   C1   H1A   108.95  3.000
 GS3  H1B   C1   H1    108.89  3.000
 GS3  H1A   C1   H1    108.72  3.000
 GS3  H1B   C1   O1    111.87  3.000
 GS3  H1A   C1   O1    111.85  3.000
 GS3  H1    C1   O1    106.45  3.000
 GS3  C2    O1   C1    119.10  3.000
 GS3  C7    C2   C3    121.01  3.000
 GS3  C7    C2   O1    115.11  3.000
 GS3  C3    C2   O1    123.88  3.000
 GS3  H3    C3   C4    119.24  3.000
 GS3  H3    C3   C2    119.40  3.000
 GS3  C4    C3   C2    121.33  3.000
 GS3  N7    C4   C5    123.02  3.000
 GS3  N7    C4   C3    119.46  3.000
 GS3  C5    C4   C3    117.49  3.000
 GS3  H5    C5   C6    117.66  3.000
 GS3  H5    C5   C4    121.14  3.000
 GS3  C6    C5   C4    121.20  3.000
 GS3  H6    C6   C7    119.58  3.000
 GS3  H6    C6   C5    118.81  3.000
 GS3  C7    C6   C5    121.61  3.000
 GS3  N1    C7   C6    125.76  3.000
 GS3  N1    C7   C2    116.85  3.000
 GS3  C6    C7   C2    117.37  3.000
 GS3  HN1   N1   C8    113.46  3.000
 GS3  HN1   N1   C7    115.90  3.000
 GS3  C8    N1   C7    130.41  3.000
 GS3  N6    C8   N2    126.85  3.000
 GS3  N6    C8   N1    120.30  3.000
 GS3  N2    C8   N1    112.85  3.000
 GS3  C9    N2   C8    118.91  3.000
 GS3  C17   C9   N3    118.52  3.000
 GS3  C17   C9   N2    120.29  3.000
 GS3  N3    C9   N2    121.19  3.000
 GS3  HN3   N3   C10   115.16  3.000
 GS3  HN3   N3   C9    113.87  3.000
 GS3  C10   N3   C9    130.94  3.000
 GS3  C15   C10  C11   118.80  3.000
 GS3  C15   C10  N3    117.66  3.000
 GS3  C11   C10  N3    123.53  3.000
 GS3  H11   C11  C12   119.86  3.000
 GS3  H11   C11  C10   119.98  3.000
 GS3  C12   C11  C10   120.16  3.000
 GS3  H12   C12  C13   119.26  3.000
 GS3  H12   C12  C11   118.92  3.000
 GS3  C13   C12  C11   121.82  3.000
 GS3  H13   C13  C14   120.92  3.000
 GS3  H13   C13  C12   121.92  3.000
 GS3  C14   C13  C12   117.16  3.000
 GS3  C15   C14  F1    117.73  3.000
 GS3  C15   C14  C13   123.35  3.000
 GS3  F1    C14  C13   118.91  3.000
 GS3  C16   C15  C14   118.56  3.000
 GS3  C16   C15  C10   122.60  3.000
 GS3  C14   C15  C10   118.70  3.000
 GS3  N4    C16  O2    123.94  3.000
 GS3  N4    C16  C15   114.54  3.000
 GS3  O2    C16  C15   121.47  3.000
 GS3  HN4A  N4   HN4   116.39  3.000
 GS3  HN4A  N4   C16   119.55  3.000
 GS3  HN4   N4   C16   120.78  3.000
 GS3  C20   C17  C18   107.49  3.000
 GS3  C20   C17  C9    114.60  3.000
 GS3  C18   C17  C9    137.91  3.000
 GS3  H18   C18  C19   125.57  3.000
 GS3  H18   C18  C17   128.37  3.000
 GS3  C19   C18  C17   106.06  3.000
 GS3  H19   C19  N5    120.49  3.000
 GS3  H19   C19  C18   130.02  3.000
 GS3  N5    C19  C18   109.49  3.000
 GS3  HN5   N5   C20   125.36  3.000
 GS3  HN5   N5   C19   125.23  3.000
 GS3  C20   N5   C19   109.40  3.000
 GS3  N6    C20  N5    126.26  3.000
 GS3  N6    C20  C17   126.18  3.000
 GS3  N5    C20  C17   107.57  3.000
 GS3  C20   N6   C8    113.17  3.000
 GS3  C24   N7   C21   111.40  3.000
 GS3  C24   N7   C4    117.01  3.000
 GS3  C21   N7   C4    117.28  3.000
 GS3  H21A  C21  H21   107.50  3.000
 GS3  H21A  C21  C22   109.20  3.000
 GS3  H21   C21  C22   108.26  3.000
 GS3  H21A  C21  N7    111.85  3.000
 GS3  H21   C21  N7    109.44  3.000
 GS3  C22   C21  N7    110.48  3.000
 GS3  H22A  C22  H22   107.09  3.000
 GS3  H22A  C22  N8    109.20  3.000
 GS3  H22   C22  N8    112.84  3.000
 GS3  H22A  C22  C21   108.22  3.000
 GS3  H22   C22  C21   108.57  3.000
 GS3  N8    C22  C21   110.75  3.000
 GS3  C25   N8   C23   115.48  3.000
 GS3  C25   N8   C22   113.52  3.000
 GS3  C23   N8   C22   109.82  3.000
 GS3  H23A  C23  H23   107.11  3.000
 GS3  H23A  C23  C24   107.96  3.000
 GS3  H23   C23  C24   108.55  3.000
 GS3  H23A  C23  N8    110.08  3.000
 GS3  H23   C23  N8    112.59  3.000
 GS3  C24   C23  N8    110.39  3.000
 GS3  H24A  C24  H24   107.35  3.000
 GS3  H24A  C24  C23   108.17  3.000
 GS3  H24   C24  C23   109.47  3.000
 GS3  H24A  C24  N7    110.30  3.000
 GS3  H24   C24  N7    110.68  3.000
 GS3  C23   C24  N7    110.78  3.000
 GS3  H25   C25  C27   107.65  3.000
 GS3  H25   C25  C26   106.98  3.000
 GS3  C27   C25  C26   110.49  3.000
 GS3  H25   C25  N8    105.08  3.000
 GS3  C27   C25  N8    115.01  3.000
 GS3  C26   C25  N8    111.12  3.000
 GS3  H26B  C26  H26A  108.20  3.000
 GS3  H26B  C26  H26   106.98  3.000
 GS3  H26A  C26  H26   108.14  3.000
 GS3  H26B  C26  C25   112.22  3.000
 GS3  H26A  C26  C25   111.06  3.000
 GS3  H26   C26  C25   110.07  3.000
 GS3  H27B  C27  H27A  107.32  3.000
 GS3  H27B  C27  H27   107.86  3.000
 GS3  H27A  C27  H27   107.39  3.000
 GS3  H27B  C27  C25   111.65  3.000
 GS3  H27A  C27  C25   110.08  3.000
 GS3  H27   C27  C25   112.32  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
 GS3  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 GS3  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 GS3  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 GS3  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 GS3  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 GS3  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 GS3  CONST_07  C17   C9   N2   C8      0.00   0.0  0
 GS3  CONST_08  C17   C20  N6   C8      0.00   0.0  0
 GS3  CONST_09  N5    C20  N6   C8    180.00   0.0  0
 GS3  CONST_10  C20   N6   C8   N2      0.00   0.0  0
 GS3  CONST_11  C18   C17  C9   N2    180.00   0.0  0
 GS3  CONST_12  C20   C17  C9   N2      0.00   0.0  0
 GS3  CONST_13  N6    C8   N2   C9      0.00   0.0  0
 GS3  CONST_14  C19   C18  C17  C9    180.00   0.0  0
 GS3  CONST_15  N5    C20  C17  C9    180.00   0.0  0
 GS3  CONST_16  N6    C20  C17  C9      0.00   0.0  0
 GS3  CONST_17  C13   C12  C11  C10     0.00   0.0  0
 GS3  CONST_18  C13   C14  C15  C10     0.00   0.0  0
 GS3  CONST_19  C14   C15  C10  C11     0.00   0.0  0
 GS3  CONST_20  C14   C13  C12  C11     0.00   0.0  0
 GS3  CONST_21  C15   C10  C11  C12     0.00   0.0  0
 GS3  CONST_22  C15   C14  C13  C12     0.00   0.0  0
 GS3  CONST_23  N5    C19  C18  C17     0.00   0.0  0
 GS3  CONST_24  C19   N5   C20  C17     0.00   0.0  0
 GS3  CONST_25  N5    C20  C17  C18     0.00   0.0  0
 GS3  CONST_26  N6    C20  C17  C18   180.00   0.0  0
 GS3  CONST_27  C20   N5   C19  C18     0.00   0.0  0
 GS3  CONST_28  C20   C17  C18  C19     0.00   0.0  0
 GS3  CONST_29  N6    C20  N5   C19   180.00   0.0  0
 GS3  CONST_30  N7    C4   C3   C2    180.00   0.0  0
 GS3  CONST_31  N7    C4   C5   C6    180.00   0.0  0
 GS3  CONST_32  C4    C3   C2   O1    180.00   0.0  0
 GS3  CONST_33  C6    C7   C2   O1    180.00   0.0  0
 GS3  CONST_34  N1    C7   C2   C3    180.00   0.0  0
 GS3  CONST_35  N1    C7   C6   C5    180.00   0.0  0
 GS3  CONST_36  C9    N2   C8   N1    180.00   0.0  0
 GS3  CONST_37  C20   N6   C8   N1    180.00   0.0  0
 GS3  CONST_38  N3    C9   N2   C8    180.00   0.0  0
 GS3  CONST_39  C18   C17  C9   N3      0.00   0.0  0
 GS3  CONST_40  C20   C17  C9   N3    180.00   0.0  0
 GS3  CONST_41  C12   C11  C10  N3    180.00   0.0  0
 GS3  CONST_42  C14   C15  C10  N3    180.00   0.0  0
 GS3  CONST_43  F1    C14  C15  C10   180.00   0.0  0
 GS3  CONST_44  C16   C15  C10  C11   180.00   0.0  0
 GS3  CONST_45  F1    C14  C13  C12   180.00   0.0  0
 GS3  CONST_46  C16   C15  C14  C13   180.00   0.0  0
 GS3  CONST_47  H6    C6   C7   C2    180.00   0.0  0
 GS3  CONST_48  H5    C5   C4   C3    180.00   0.0  0
 GS3  CONST_49  H3    C3   C4   C5    180.00   0.0  0
 GS3  CONST_50  H18   C18  C17  C9      0.00   0.0  0
 GS3  CONST_51  H12   C12  C11  C10   180.00   0.0  0
 GS3  CONST_52  H13   C13  C12  C11   180.00   0.0  0
 GS3  CONST_53  H11   C11  C12  C13   180.00   0.0  0
 GS3  CONST_54  H19   C19  C18  C17   180.00   0.0  0
 GS3  CONST_55  HN5   N5   C20  C17   180.00   0.0  0
 GS3  CONST_57  HN4A  N4   C16  C15   180.00   0.0  0
 GS3  Var_01    C21   N7   C4   C3    172.66  30.0  2
 GS3  Var_02    C22   C21  N7   C4   -166.26  30.0  1
 GS3  Var_03    C23   C24  N7   C4    166.03  30.0  1
 GS3  Var_04    N8    C22  C21  N7    -57.23  30.0  1
 GS3  Var_05    N8    C23  C24  N7     56.91  30.0  1
 GS3  Var_06    C23   N8   C22  C21    59.16  30.0  1
 GS3  Var_07    C24   C23  N8   C22   -58.88  30.0  1
 GS3  Var_08    C8    N1   C7   C2   -162.69  30.0  2
 GS3  Var_09    N2    C8   N1   C7    177.81  30.0  2
 GS3  Var_10    C10   N3   C9   N2      0.76  30.0  2
 GS3  Var_11    C11   C10  N3   C9     17.80  30.0  2
 GS3  Var_12    C3    C2   O1   C1      3.75  30.0  2
 GS3  Var_13    O2    C16  C15  C10   112.59  30.0  2
 GS3  Var_14    C26   C25  N8   C22   163.06  30.0  3
 GS3  Var_15    H1    C1   O1   C2    177.97  30.0  3
 GS3  Var_16    H26   C26  C25  N8   -169.27  30.0  3
 GS3  Var_17    H27   C27  C25  N8     53.21  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
 GS3  plan-1  O1    0.020
 GS3  plan-1  C2    0.020
 GS3  plan-1  C3    0.020
 GS3  plan-1  C4    0.020
 GS3  plan-1  C5    0.020
 GS3  plan-1  C6    0.020
 GS3  plan-1  C7    0.020
 GS3  plan-1  N1    0.020
 GS3  plan-1  N7    0.020
 GS3  plan-1  H3    0.020
 GS3  plan-1  H5    0.020
 GS3  plan-1  H6    0.020
 GS3  plan-2  N3    0.020
 GS3  plan-2  C10   0.020
 GS3  plan-2  C11   0.020
 GS3  plan-2  C12   0.020
 GS3  plan-2  C13   0.020
 GS3  plan-2  C14   0.020
 GS3  plan-2  F1    0.020
 GS3  plan-2  C15   0.020
 GS3  plan-2  C16   0.020
 GS3  plan-2  H11   0.020
 GS3  plan-2  H12   0.020
 GS3  plan-2  H13   0.020
 GS3  plan-3  N1    0.020
 GS3  plan-3  C8    0.020
 GS3  plan-3  N2    0.020
 GS3  plan-3  C9    0.020
 GS3  plan-3  N3    0.020
 GS3  plan-3  C17   0.020
 GS3  plan-3  C18   0.020
 GS3  plan-3  C19   0.020
 GS3  plan-3  N5    0.020
 GS3  plan-3  C20   0.020
 GS3  plan-3  N6    0.020
 GS3  plan-3  H18   0.020
 GS3  plan-3  H19   0.020
 GS3  plan-3  HN5   0.020
 GS3  plan-4  C15   0.020
 GS3  plan-4  C16   0.020
 GS3  plan-4  O2    0.020
 GS3  plan-4  N4    0.020
 GS3  plan-4  HN4   0.020
 GS3  plan-4  HN4A  0.020

