data_bumetanide_Sam_DFT
_audit_creation_date              2018-07-06
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P-1'
_symmetry_Int_Tables_number       2
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a                    5.0017
_cell_length_b                    9.2265
_cell_length_c                    19.5993
_cell_angle_alpha                 80.7939
_cell_angle_beta                  82.8396
_cell_angle_gamma                 86.8138
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
S1     S     0.47198  -0.16563   0.63620   0.04630  Uiso   1.00
O2     O     0.65260  -0.17855   0.57076   0.04020  Uiso   1.00
O3     O     0.56793  -0.22674   0.70480   0.04020  Uiso   1.00
N4     N     0.18755  -0.24857   0.63157   0.04020  Uiso   1.00
C5     C     0.40422   0.02844   0.63675   0.03000  Uiso   1.00
C6     C     0.56654   0.12572   0.59033   0.03000  Uiso   1.00
C7     C     0.52866   0.27550   0.59376   0.03000  Uiso   1.00
C8     C     0.32506   0.32801   0.64039   0.03000  Uiso   1.00
C9     C     0.15693   0.22972   0.68665   0.03000  Uiso   1.00
C10    C     0.20685   0.07744   0.68528   0.03000  Uiso   1.00
O11    O     0.04346  -0.02364   0.72801   0.02390  Uiso   1.00
C12    C     0.07166  -0.05998   0.79874   0.07950  Uiso   1.00
N13    N    -0.04368   0.27321   0.73428   0.05380  Uiso   1.00
O14    O     0.89899   0.33278   0.50614   0.03180  Uiso   1.00
O15    O     0.69356   0.51373   0.56021   0.03180  Uiso   1.00
C16    C     0.24468   0.01008   0.83236   0.07950  Uiso   1.00
C17    C     0.25244  -0.03264   0.90376   0.07950  Uiso   1.00
C18    C     0.09110  -0.14423   0.94085   0.07950  Uiso   1.00
C19    C    -0.07947  -0.21377   0.90596   0.07950  Uiso   1.00
C20    C    -0.09120  -0.17182   0.83483   0.07950  Uiso   1.00
C21    C    -0.13935   0.42569   0.73470   0.05380  Uiso   1.00
C22    C    -0.36932   0.43389   0.79324   0.05380  Uiso   1.00
C23    C    -0.28556   0.39090   0.86660   0.05380  Uiso   1.00
C24    C    -0.52357   0.39653   0.92343   0.05380  Uiso   1.00
C25    C     0.72139   0.37678   0.54871   0.03180  Uiso   1.00
H26    H     0.03142  -0.22205   0.66659   0.05230  Uiso   1.00
H27    H     0.13962  -0.23667   0.58178   0.05230  Uiso   1.00
H28    H     0.72179   0.08594   0.55368   0.03900  Uiso   1.00
H29    H     0.29782   0.44532   0.64063   0.03900  Uiso   1.00
H30    H    -0.18272   0.19673   0.75254   0.06990  Uiso   1.00
H31    H    -0.20719   0.47415   0.68466   0.06990  Uiso   1.00
H32    H     0.02832   0.49056   0.74250   0.06990  Uiso   1.00
H33    H     0.37056   0.09625   0.80351   0.10330  Uiso   1.00
H34    H     0.09657  -0.17571   0.99643   0.10330  Uiso   1.00
H35    H    -0.20672  -0.30020   0.93432   0.10330  Uiso   1.00
H36    H    -0.22637  -0.22117   0.80676   0.10330  Uiso   1.00
H37    H     0.38717   0.02149   0.93016   0.10330  Uiso   1.00
H38    H    -0.53100   0.36338   0.78630   0.06990  Uiso   1.00
H39    H    -0.45534   0.54622   0.78669   0.06990  Uiso   1.00
H40    H    -0.13061   0.46516   0.87359   0.06990  Uiso   1.00
H41    H    -0.18987   0.28032   0.87192   0.06990  Uiso   1.00
H42    H    -0.45830   0.36821   0.97530   0.06990  Uiso   1.00
H43    H    -0.62141   0.50635   0.91970   0.06990  Uiso   1.00
H44    H    -0.67674   0.31918   0.91871   0.06990  Uiso   1.00
H45    H     0.84177   0.57561   0.53287   0.04130  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
S1     O2      1.491   .     D
S1     O3      1.498   .     D
S1     N4      1.671   .     S
S1     C5      1.805   .     S
N4     H26     1.020   .     S
N4     H27     1.021   .     S
C5     C6      1.389   .     A
C5     C10     1.392   .     A
C6     C7      1.396   .     A
C6     H28     1.080   .     S
C7     C8      1.401   .     A
C7     C25     1.485   .     S
C8     C9      1.408   .     A
C8     H29     1.084   .     S
C9     C10     1.417   .     A
C9     N13     1.371   .     S
C10    O11     1.380   .     S
O11    C12     1.396   .     S
C12    C16     1.393   .     A
C12    C20     1.395   .     A
N13    C21     1.462   .     S
N13    H30     1.011   .     S
O14    C25     1.238   .     D
O15    C25     1.315   .     S
O15    H45     1.006   .     S
C16    C17     1.397   .     A
C16    H33     1.082   .     S
C17    C18     1.395   .     A
C17    H37     1.085   .     S
C18    C19     1.398   .     A
C18    H34     1.085   .     S
C19    C20     1.394   .     A
C19    H35     1.085   .     S
C20    H36     1.084   .     S
C21    C22     1.528   .     S
C21    H31     1.097   .     S
C21    H32     1.096   .     S
C22    C23     1.533   .     S
C22    H38     1.100   .     S
C22    H39     1.094   .     S
C23    C24     1.530   .     S
C23    H40     1.097   .     S
C23    H41     1.098   .     S
C24    H42     1.094   .     S
C24    H43     1.096   .     S
C24    H44     1.097   .     S
