# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 13:54:44 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: 3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)Cc2ccc(NC(=O)c3cccc(c3)c4ccc5nc(NC(=O)C6CC6)sc5n4)cc2C(F)(F)F
#
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
 NG7  NG7  3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide  ligand  74  43  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NG7
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
 NG7  C     C  CT    0   1.058   -5.4589  -0.6958   2.2966
 NG7  F1    F  F     0  -0.303   -5.0544  -1.8763   2.7817
 NG7  N     N  NT    0  -0.408   -9.5414   1.4151  -1.6070
 NG7  S     S  S2    0   0.221    6.7411   0.7412   0.3798
 NG7  C01   C  CR16  0  -0.203    6.9255  -2.7220  -1.3933
 NG7  F3    F  F     0  -0.303   -6.7076  -0.8744   1.8615
 NG7  N01   N  N     0  -0.440    4.8899  -1.1143  -0.3271
 NG7  O01   O  O     0  -0.456    8.3772   2.7020   1.1782
 NG7  C02   C  CR56  0   0.289    7.2270  -1.4983  -0.8072
 NG7  F2    F  F     0  -0.317   -5.5284   0.1377   3.3486
 NG7  N02   N  N     0  -0.446    8.4581  -0.9198  -0.6652
 NG7  C03   C  CR56  0  -0.062    6.1517  -0.7547  -0.3032
 NG7  N03   N  NH1   0  -0.716    9.4478   0.9930   0.1783
 NG7  C04   C  CR6   0   0.212    4.6032  -2.2913  -0.8805
 NG7  C05   C  CR16  0  -0.327    5.6002  -3.1119  -1.4280
 NG7  N05   N  NT    0  -0.394   -7.1710   1.3605   0.0639
 NG7  C06   C  CR5   0   0.312    8.3493   0.2235  -0.0762
 NG7  C07   C  C     0   0.620    9.4261   2.2129   0.8009
 NG7  C08   C  CH1   0  -0.443   10.7477   2.8463   0.9645
 NG7  C09   C  CH2   0  -0.460   10.8157   4.3535   0.9294
 NG7  C10   C  CH2   0  -0.460   10.9914   3.6498   2.2199
 NG7  C11   C  CR6   0   0.093    3.1774  -2.6801  -0.9015
 NG7  C12   C  CR16  0  -0.317    2.7859  -4.0176  -0.9753
 NG7  C13   C  CR16  0  -0.222    1.4432  -4.3597  -0.9884
 NG7  C14   C  CR16  0  -0.303    0.4681  -3.3771  -0.9150
 NG7  C15   C  CR6   0  -0.025    0.8434  -2.0374  -0.8327
 NG7  C16   C  CR16  0  -0.311    2.1914  -1.6989  -0.8375
 NG7  C17   C  C     0   0.531   -0.1514  -0.9240  -0.7824
 NG7  C18   C  CR6   0   0.413   -2.4363  -0.4238   0.0439
 NG7  C19   C  CR16  0  -0.294   -2.6715   0.7822  -0.6069
 NG7  C20   C  CR16  0  -0.293   -3.8314   1.4870  -0.3222
 NG7  C21   C  CR6   0   0.142   -4.7868   1.0497   0.5850
 NG7  C22   C  CR6   0  -0.246   -4.5315  -0.1650   1.2380
 NG7  C23   C  CR16  0  -0.403   -3.3770  -0.8807   0.9680
 NG7  C25   C  CH2   0  -0.289   -8.4163   1.9190   0.5571
 NG7  C26   C  CH2   0  -0.331   -9.6024   1.2869  -0.1602
 NG7  C27   C  CH2   0  -0.323   -8.2613   0.9102  -2.0698
 NG7  C28   C  CH2   0  -0.289   -7.0567   1.5309  -1.3713
 NG7  C30   C  CH3   0  -0.667  -11.3542   3.0568  -1.9852
 NG7  H01   H  HCR6  0   0.281    7.7030  -3.3448  -1.8156
 NG7  HN03  H  HNH1  0   0.433   10.3307   0.5982  -0.1159
 NG7  HN04  H  HNH1  0   0.424   -1.3519  -2.1242   0.3146
 NG7  H05   H  HCR6  0   0.276    5.3379  -4.0479  -1.9000
 NG7  H08   H  HCH1  0   0.296   11.5938   2.3071   0.5568
 NG7  H09   H  HCH2  0   0.273   11.6848   4.7795   0.4471
 NG7  H09A  H  HCH2  0   0.266    9.8903   4.8869   0.7558
 NG7  H10   H  HCH2  0   0.267   10.1887   3.6935   2.9440
 NG7  H10A  H  HCH2  0   0.273   11.9840   3.5792   2.6432
 NG7  H12   H  HCR6  0   0.264    3.5255  -4.8065  -1.0048
 NG7  H13   H  HCR6  0   0.271    1.1552  -5.4002  -1.0536
 NG7  H14   H  HCR6  0   0.271   -0.5745  -3.6679  -0.9519
 NG7  H16   H  HCR6  0   0.261    2.4822  -0.6583  -0.7848
 NG7  H19   H  HCR6  0   0.287   -1.9770   1.1813  -1.3271
 NG7  H20   H  HCR6  0   0.266   -3.9994   2.4260  -0.8353
 NG7  H23   H  HCR6  0   0.285   -3.1810  -1.8148   1.4781
 NG7  H24   H  HCH2  0   0.225   -5.7981   2.9192   0.4874
 NG7  H24A  H  HCH2  0   0.249   -6.2912   1.9349   1.8441
 NG7  H25   H  HCH2  0   0.234   -8.4976   1.7140   1.6278
 NG7  H25A  H  HCH2  0   0.191   -8.4484   3.0172   0.4446
 NG7  H26   H  HCH2  0   0.238  -10.5301   1.7207   0.2164
 NG7  H26A  H  HCH2  0   0.229   -9.6288   0.2207   0.0874
 NG7  H27   H  HCH2  0   0.227   -8.2372  -0.1713  -1.8980
 NG7  H27A  H  HCH2  0   0.235   -8.1796   1.0648  -3.1480
 NG7  H28   H  HCH2  0   0.188   -6.9585   2.5963  -1.6498
 NG7  H28A  H  HCH2  0   0.240   -6.1526   1.0329  -1.7301
 NG7  H29   H  HCH2  0   0.197   -9.2925   3.5493  -1.6438
 NG7  H29A  H  HCH2  0   0.225   -9.6041   2.7580  -3.1725
 NG7  H30   H  HCH3  0   0.228  -11.5760   4.0124  -2.4615
 NG7  H30A  H  HCH3  0   0.219  -11.9586   2.2883  -2.4681
 NG7  H30B  H  HCH3  0   0.223  -11.6749   3.1344  -0.9457
 NG7  C24   C  CH2   0  -0.383   -6.0294   1.8833   0.7865
 NG7  N04   N  NH1   0  -0.765   -1.3195  -1.2360  -0.1628
 NG7  C29   C  CH2   0  -0.282   -9.8724   2.7403  -2.1129
 NG7  O     O  O     0  -0.453    0.0968   0.1711  -1.2529

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
 NG7  F2   C     single    1.344  0.020  1.344
 NG7  F3   C     single    1.334  0.020  1.334
 NG7  C    F1    single    1.339  0.020  1.339
 NG7  C    C22   single    1.504  0.020  1.504
 NG7  C29  N     single    1.457  0.020  1.457
 NG7  N    C27   single    1.452  0.020  1.452
 NG7  N    C26   single    1.454  0.020  1.454
 NG7  O    C17   double    1.217  0.020  1.217
 NG7  C06  S     aromatic  1.750  0.020  1.750
 NG7  S    C03   aromatic  1.747  0.020  1.747
 NG7  C02  C01   aromatic  1.390  0.020  1.390
 NG7  C01  C05   aromatic  1.382  0.020  1.382
 NG7  C01  H01   single    0.930  0.020  1.080
 NG7  C03  N01   aromatic  1.312  0.020  1.312
 NG7  N01  C04   aromatic  1.332  0.020  1.332
 NG7  O01  C07   double    1.217  0.020  1.217
 NG7  N02  C02   aromatic  1.368  0.020  1.368
 NG7  C02  C03   aromatic  1.401  0.020  1.401
 NG7  C06  N02   aromatic  1.291  0.020  1.291
 NG7  C07  N03   single    1.370  0.020  1.370
 NG7  N03  C06   single    1.365  0.020  1.365
 NG7  N03  HN03  single    0.860  0.020  1.020
 NG7  C05  C04   aromatic  1.403  0.020  1.403
 NG7  C04  C11   single    1.478  0.020  1.478
 NG7  C18  N04   single    1.396  0.020  1.396
 NG7  C17  N04   single    1.359  0.020  1.359
 NG7  N04  HN04  single    0.860  0.020  1.020
 NG7  C05  H05   single    0.930  0.020  1.080
 NG7  C28  N05   single    1.450  0.020  1.450
 NG7  N05  C24   single    1.449  0.020  1.449
 NG7  N05  C25   single    1.451  0.020  1.451
 NG7  C08  C07   single    1.475  0.020  1.475
 NG7  C09  C08   single    1.509  0.020  1.509
 NG7  C10  C08   single    1.510  0.020  1.510
 NG7  C08  H08   single    0.970  0.020  1.090
 NG7  C09  C10   single    1.480  0.020  1.480
 NG7  C09  H09   single    0.970  0.020  1.090
 NG7  C09  H09A  single    0.970  0.020  1.090
 NG7  C10  H10   single    0.970  0.020  1.090
 NG7  C10  H10A  single    0.970  0.020  1.090
 NG7  C16  C11   aromatic  1.393  0.020  1.393
 NG7  C11  C12   aromatic  1.396  0.020  1.396
 NG7  C12  C13   aromatic  1.386  0.020  1.386
 NG7  C12  H12   single    0.930  0.020  1.080
 NG7  C14  C13   aromatic  1.386  0.020  1.386
 NG7  C13  H13   single    0.930  0.020  1.080
 NG7  C15  C14   aromatic  1.394  0.020  1.394
 NG7  C14  H14   single    0.930  0.020  1.080
 NG7  C16  C15   aromatic  1.390  0.020  1.390
 NG7  C17  C15   single    1.494  0.020  1.494
 NG7  C16  H16   single    0.930  0.020  1.080
 NG7  C23  C18   aromatic  1.396  0.020  1.396
 NG7  C18  C19   aromatic  1.390  0.020  1.390
 NG7  C20  C19   aromatic  1.387  0.020  1.387
 NG7  C19  H19   single    0.930  0.020  1.080
 NG7  C21  C20   aromatic  1.388  0.020  1.388
 NG7  C20  H20   single    0.930  0.020  1.080
 NG7  C24  C21   single    1.510  0.020  1.510
 NG7  C22  C21   aromatic  1.403  0.020  1.403
 NG7  C22  C23   aromatic  1.385  0.020  1.385
 NG7  C23  H23   single    0.930  0.020  1.080
 NG7  C24  H24   single    0.970  0.020  1.090
 NG7  C24  H24A  single    0.970  0.020  1.090
 NG7  C26  C25   single    1.523  0.020  1.523
 NG7  C25  H25   single    0.970  0.020  1.090
 NG7  C25  H25A  single    0.970  0.020  1.090
 NG7  C26  H26   single    0.970  0.020  1.090
 NG7  C26  H26A  single    0.970  0.020  1.090
 NG7  C27  C28   single    1.525  0.020  1.525
 NG7  C27  H27   single    0.970  0.020  1.090
 NG7  C27  H27A  single    0.970  0.020  1.090
 NG7  C28  H28   single    0.970  0.020  1.090
 NG7  C28  H28A  single    0.970  0.020  1.090
 NG7  C29  C30   single    1.521  0.020  1.521
 NG7  C29  H29   single    0.970  0.020  1.090
 NG7  C29  H29A  single    0.970  0.020  1.090
 NG7  C30  H30   single    0.970  0.020  1.090
 NG7  C30  H30A  single    0.970  0.020  1.090
 NG7  C30  H30B  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
 NG7  C22   C    F2    111.34  3.000
 NG7  C22   C    F3    113.25  3.000
 NG7  F2    C    F3    106.85  3.000
 NG7  C22   C    F1    112.33  3.000
 NG7  F3    C    F1    106.43  3.000
 NG7  F2    C    F1    106.19  3.000
 NG7  C29   N    C27   113.95  3.000
 NG7  C27   N    C26   108.88  3.000
 NG7  C29   N    C26   114.60  3.000
 NG7  C06   S    C03    87.41  3.000
 NG7  H01   C01  C05   121.13  3.000
 NG7  H01   C01  C02   121.02  3.000
 NG7  C05   C01  C02   117.84  3.000
 NG7  C04   N01  C03   117.17  3.000
 NG7  C03   C02  N02   115.40  3.000
 NG7  C03   C02  C01   116.90  3.000
 NG7  N02   C02  C01   127.70  3.000
 NG7  C06   N02  C02   110.25  3.000
 NG7  C02   C03  N01   125.87  3.000
 NG7  C02   C03  S     109.65  3.000
 NG7  N01   C03  S     124.48  3.000
 NG7  HN03  N03  C07   119.60  3.000
 NG7  HN03  N03  C06   115.36  3.000
 NG7  C07   N03  C06   125.03  3.000
 NG7  C11   C04  C05   121.76  3.000
 NG7  C11   C04  N01   116.49  3.000
 NG7  C05   C04  N01   121.75  3.000
 NG7  H05   C05  C04   120.32  3.000
 NG7  H05   C05  C01   119.22  3.000
 NG7  C04   C05  C01   120.45  3.000
 NG7  C28   N05  C25   111.03  3.000
 NG7  C25   N05  C24   111.58  3.000
 NG7  C28   N05  C24   112.91  3.000
 NG7  N03   C06  N02   121.10  3.000
 NG7  N03   C06  S     121.61  3.000
 NG7  N02   C06  S     117.29  3.000
 NG7  C08   C07  N03   114.76  3.000
 NG7  C08   C07  O01   124.42  3.000
 NG7  N03   C07  O01   120.82  3.000
 NG7  H08   C08  C10   116.86  3.000
 NG7  H08   C08  C09   116.95  3.000
 NG7  C10   C08  C09    58.72  3.000
 NG7  H08   C08  C07   116.40  3.000
 NG7  C10   C08  C07   117.73  3.000
 NG7  C09   C08  C07   117.83  3.000
 NG7  H09A  C09  H09   114.93  3.000
 NG7  H09A  C09  C10   118.41  3.000
 NG7  H09   C09  C10   118.73  3.000
 NG7  H09A  C09  C08   117.23  3.000
 NG7  H09   C09  C08   116.10  3.000
 NG7  C10   C09  C08    60.68  3.000
 NG7  H10A  C10  H10   114.94  3.000
 NG7  H10A  C10  C09   118.76  3.000
 NG7  H10   C10  C09   118.44  3.000
 NG7  H10A  C10  C08   116.02  3.000
 NG7  H10   C10  C08   117.26  3.000
 NG7  C09   C10  C08    60.60  3.000
 NG7  C16   C11  C12   118.63  3.000
 NG7  C12   C11  C04   121.57  3.000
 NG7  C16   C11  C04   119.81  3.000
 NG7  H12   C12  C13   118.83  3.000
 NG7  H12   C12  C11   120.57  3.000
 NG7  C13   C12  C11   120.59  3.000
 NG7  H13   C13  C14   119.85  3.000
 NG7  H13   C13  C12   119.74  3.000
 NG7  C14   C13  C12   120.40  3.000
 NG7  H14   C14  C15   121.29  3.000
 NG7  H14   C14  C13   119.01  3.000
 NG7  C15   C14  C13   119.67  3.000
 NG7  C17   C15  C16   117.67  3.000
 NG7  C17   C15  C14   122.62  3.000
 NG7  C16   C15  C14   119.68  3.000
 NG7  H16   C16  C15   119.67  3.000
 NG7  H16   C16  C11   119.32  3.000
 NG7  C15   C16  C11   121.01  3.000
 NG7  C15   C17  N04   114.63  3.000
 NG7  C15   C17  O     121.44  3.000
 NG7  N04   C17  O     123.92  3.000
 NG7  C23   C18  C19   118.68  3.000
 NG7  C19   C18  N04   124.79  3.000
 NG7  C23   C18  N04   116.53  3.000
 NG7  H19   C19  C20   119.22  3.000
 NG7  H19   C19  C18   121.69  3.000
 NG7  C20   C19  C18   119.09  3.000
 NG7  H20   C20  C21   118.42  3.000
 NG7  H20   C20  C19   118.23  3.000
 NG7  C21   C20  C19   123.35  3.000
 NG7  C24   C21  C22   124.46  3.000
 NG7  C22   C21  C20   116.86  3.000
 NG7  C24   C21  C20   118.67  3.000
 NG7  C23   C22  C21   120.57  3.000
 NG7  C23   C22  C     117.96  3.000
 NG7  C21   C22  C     121.40  3.000
 NG7  H23   C23  C22   120.34  3.000
 NG7  H23   C23  C18   118.21  3.000
 NG7  C22   C23  C18   121.45  3.000
 NG7  H25A  C25  H25   106.50  3.000
 NG7  H25A  C25  C26   110.00  3.000
 NG7  H25   C25  C26   109.00  3.000
 NG7  H25A  C25  N05   111.90  3.000
 NG7  H25   C25  N05   108.93  3.000
 NG7  C26   C25  N05   110.39  3.000
 NG7  H26A  C26  H26   106.77  3.000
 NG7  H26A  C26  C25   108.45  3.000
 NG7  H26   C26  C25   109.54  3.000
 NG7  H26A  C26  N     108.17  3.000
 NG7  H26   C26  N     110.12  3.000
 NG7  C25   C26  N     113.54  3.000
 NG7  H27A  C27  H27   107.04  3.000
 NG7  H27A  C27  C28   109.61  3.000
 NG7  H27   C27  C28   108.22  3.000
 NG7  H27A  C27  N     109.35  3.000
 NG7  H27   C27  N     108.22  3.000
 NG7  C28   C27  N     114.14  3.000
 NG7  H28A  C28  H28   106.44  3.000
 NG7  H28A  C28  C27   108.52  3.000
 NG7  H28   C28  C27   110.31  3.000
 NG7  H28A  C28  N05   109.67  3.000
 NG7  H28   C28  N05   111.69  3.000
 NG7  C27   C28  N05   110.09  3.000
 NG7  H30B  C30  H30A  108.01  3.000
 NG7  H30B  C30  H30   107.11  3.000
 NG7  H30A  C30  H30   108.15  3.000
 NG7  H30B  C30  C29   112.42  3.000
 NG7  H30A  C30  C29   110.87  3.000
 NG7  H30   C30  C29   110.12  3.000
 NG7  H24A  C24  H24   105.59  3.000
 NG7  H24A  C24  C21   110.67  3.000
 NG7  H24   C24  C21   108.05  3.000
 NG7  H24A  C24  N05   108.15  3.000
 NG7  H24   C24  N05   111.65  3.000
 NG7  C21   C24  N05   112.51  3.000
 NG7  HN04  N04  C18   114.61  3.000
 NG7  HN04  N04  C17   116.46  3.000
 NG7  C18   N04  C17   128.43  3.000
 NG7  H29A  C29  H29   105.79  3.000
 NG7  H29A  C29  C30   108.49  3.000
 NG7  H29   C29  C30   108.95  3.000
 NG7  H29A  C29  N     107.19  3.000
 NG7  H29   C29  N     113.65  3.000
 NG7  C30   C29  N     112.43  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
 NG7  CONST_01  C02   N02  C06  S       0.00   0.0  0
 NG7  CONST_02  C04   N01  C03  S     180.00   0.0  0
 NG7  CONST_03  C01   C02  C03  S     180.00   0.0  0
 NG7  CONST_04  N02   C02  C03  S       0.00   0.0  0
 NG7  CONST_05  C06   N02  C02  C01   180.00   0.0  0
 NG7  CONST_06  N01   C03  C02  C01     0.00   0.0  0
 NG7  CONST_07  N01   C04  C05  C01     0.00   0.0  0
 NG7  CONST_08  C11   C04  C05  C01   180.00   0.0  0
 NG7  CONST_09  C06   S    C03  N01   180.00   0.0  0
 NG7  CONST_10  N02   C02  C03  N01   180.00   0.0  0
 NG7  CONST_13  C04   C05  C01  C02     0.00   0.0  0
 NG7  CONST_14  C06   S    C03  C02     0.00   0.0  0
 NG7  CONST_15  C04   N01  C03  C02     0.00   0.0  0
 NG7  CONST_16  C05   C01  C02  N02   180.00   0.0  0
 NG7  CONST_17  C03   S    C06  N02     0.00   0.0  0
 NG7  CONST_18  C05   C04  N01  C03     0.00   0.0  0
 NG7  CONST_19  C11   C04  N01  C03   180.00   0.0  0
 NG7  CONST_20  C05   C01  C02  C03     0.00   0.0  0
 NG7  CONST_21  C06   N02  C02  C03     0.00   0.0  0
 NG7  CONST_22  C15   C16  C11  C04   180.00   0.0  0
 NG7  CONST_23  C13   C12  C11  C04   180.00   0.0  0
 NG7  CONST_26  C14   C15  C16  C11     0.00   0.0  0
 NG7  CONST_27  C14   C13  C12  C11     0.00   0.0  0
 NG7  CONST_28  C15   C16  C11  C12     0.00   0.0  0
 NG7  CONST_29  C15   C14  C13  C12     0.00   0.0  0
 NG7  CONST_30  C16   C11  C12  C13     0.00   0.0  0
 NG7  CONST_31  C16   C15  C14  C13     0.00   0.0  0
 NG7  CONST_32  C21   C22  C23  C18     0.00   0.0  0
 NG7  CONST_33  C21   C20  C19  C18     0.00   0.0  0
 NG7  CONST_34  C22   C23  C18  C19     0.00   0.0  0
 NG7  CONST_35  C22   C21  C20  C19     0.00   0.0  0
 NG7  CONST_36  C23   C18  C19  C20     0.00   0.0  0
 NG7  CONST_37  C23   C22  C21  C20     0.00   0.0  0
 NG7  CONST_38  C20   C21  C22  C     180.00   0.0  0
 NG7  CONST_39  C18   C23  C22  C     180.00   0.0  0
 NG7  CONST_40  N03   C06  N02  C02   180.00   0.0  0
 NG7  CONST_41  N03   C06  S    C03   180.00   0.0  0
 NG7  CONST_42  C22   C23  C18  N04   180.00   0.0  0
 NG7  CONST_43  C20   C19  C18  N04   180.00   0.0  0
 NG7  CONST_44  C17   C15  C16  C11   180.00   0.0  0
 NG7  CONST_45  C17   C15  C14  C13   180.00   0.0  0
 NG7  CONST_46  C24   C21  C20  C19   180.00   0.0  0
 NG7  CONST_47  C24   C21  C22  C23   180.00   0.0  0
 NG7  CONST_48  H05   C05  C04  N01   180.00   0.0  0
 NG7  CONST_49  H01   C01  C02  N02     0.00   0.0  0
 NG7  CONST_50  H16   C16  C11  C04     0.00   0.0  0
 NG7  CONST_51  H12   C12  C11  C04     0.00   0.0  0
 NG7  CONST_52  H13   C13  C12  C11   180.00   0.0  0
 NG7  CONST_53  H14   C14  C13  C12   180.00   0.0  0
 NG7  CONST_54  H20   C20  C19  C18   180.00   0.0  0
 NG7  CONST_55  H23   C23  C18  C19   180.00   0.0  0
 NG7  CONST_56  H19   C19  C20  C21   180.00   0.0  0
 NG7  CONST_57  C08   C07  N03  C06   180.00   0.0  0
 NG7  CONST_58  C18   N04  C17  C15   180.00   0.0  0
 NG7  CONST_59  C07   N03  C06  S       0.00   0.0  0
 NG7  CONST_60  C07   N03  C06  N02   180.00   0.0  0
 NG7  CONST_61  C23   C18  N04  C17   180.00   0.0  0
 NG7  CONST_62  C19   C18  N04  C17     0.00   0.0  0
 NG7  CONST_63  HN03  N03  C06  S     180.00   0.0  0
 NG7  CONST_64  HN04  N04  C18  C19   180.00   0.0  0
 NG7  CONST_65  C18   N04  C17  O       0.00   0.0  0
 NG7  CONST_66  C06   N03  C07  O01     0.00   0.0  0
 NG7  Var_01    N05   C28  C27  N      55.56  30.0  1
 NG7  Var_02    N05   C25  C26  N     -56.09  30.0  1
 NG7  Var_03    C27   C28  N05  C25   -56.11  30.0  1
 NG7  Var_04    C27   N    C26  C25    53.06  30.0  1
 NG7  Var_05    C28   C27  N    C26   -53.02  30.0  1
 NG7  Var_06    C28   N05  C25  C26    56.65  30.0  1
 NG7  Var_07    C20   C21  C24  N05   100.41  30.0  2
 NG7  Var_08    C10   C09  C08  C07   107.16  30.0  1
 NG7  Var_09    H10   C10  C09  C08  -107.03  30.0  1
 NG7  Var_10    C21   C22  C    F1    178.92  30.0  2
 NG7  Var_11    C14   C15  C17  O    -148.93  30.0  2
 NG7  Var_12    C09   C08  C07  O01   -31.94  30.0  1
 NG7  Var_13    C30   C29  N    C26   -71.62  30.0  2
 NG7  Var_14    H30   C30  C29  N    -174.48  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
 NG7  chir_01  C08  C07  C09  C10  both

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
 NG7  plan-1  C15   0.020
 NG7  plan-1  C17   0.020
 NG7  plan-1  C18   0.020
 NG7  plan-1  HN04  0.020
 NG7  plan-1  N04   0.020
 NG7  plan-1  O     0.020
 NG7  plan-2  C04   0.020
 NG7  plan-2  C11   0.020
 NG7  plan-2  C12   0.020
 NG7  plan-2  C13   0.020
 NG7  plan-2  C14   0.020
 NG7  plan-2  C15   0.020
 NG7  plan-2  C16   0.020
 NG7  plan-2  C17   0.020
 NG7  plan-2  H12   0.020
 NG7  plan-2  H13   0.020
 NG7  plan-2  H14   0.020
 NG7  plan-2  H16   0.020
 NG7  plan-3  C     0.020
 NG7  plan-3  C18   0.020
 NG7  plan-3  C19   0.020
 NG7  plan-3  C20   0.020
 NG7  plan-3  C21   0.020
 NG7  plan-3  C22   0.020
 NG7  plan-3  C23   0.020
 NG7  plan-3  H19   0.020
 NG7  plan-3  H20   0.020
 NG7  plan-3  H23   0.020
 NG7  plan-3  C24   0.020
 NG7  plan-3  N04   0.020
 NG7  plan-4  S     0.020
 NG7  plan-4  C01   0.020
 NG7  plan-4  N01   0.020
 NG7  plan-4  C02   0.020
 NG7  plan-4  N02   0.020
 NG7  plan-4  C03   0.020
 NG7  plan-4  N03   0.020
 NG7  plan-4  C04   0.020
 NG7  plan-4  C05   0.020
 NG7  plan-4  C06   0.020
 NG7  plan-4  C11   0.020
 NG7  plan-4  H01   0.020
 NG7  plan-4  H05   0.020
 NG7  plan-5  O01   0.020
 NG7  plan-5  N03   0.020
 NG7  plan-5  C06   0.020
 NG7  plan-5  C07   0.020
 NG7  plan-5  C08   0.020
 NG7  plan-5  HN03  0.020

