data_cloxacillin_DFT
_audit_creation_date              2019-07-04
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P212121'
_symmetry_Int_Tables_number       19
_symmetry_cell_setting            orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,-y,z+1/2
  -x,y+1/2,-z+1/2
  x+1/2,-y+1/2,-z
_cell_length_a                    7.9894
_cell_length_b                    10.9181
_cell_length_c                    25.5593
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
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
C1     C     0.54988   0.21842   0.92285   0.03410  Uiso   1.00
H2     H     0.66583   0.18854   0.94130   0.04000  Uiso   1.00
C3     C     0.41897   0.26100   0.96371   0.03410  Uiso   1.00
N4     N     0.44205   0.38196   0.95112   0.03410  Uiso   1.00
C5     C     0.55189   0.35620   0.90641   0.03410  Uiso   1.00
H6     H     0.67306   0.40159   0.90801   0.04000  Uiso   1.00
O7     O     0.32520   0.21068   0.99471   0.03410  Uiso   1.00
S8     S     0.43398   0.40626   0.84782   0.05510  Uiso   1.00
C9     C     0.24911   0.46578   0.88791   0.03410  Uiso   1.00
C10    C     0.31710   0.47795   0.94548   0.03410  Uiso   1.00
H11    H     0.21552   0.45891   0.97289   0.04000  Uiso   1.00
C12    C     0.19294   0.58690   0.86366   0.10900  Uiso   1.00
H13    H     0.08583   0.62313   0.88535   0.05900  Uiso   1.00
H14    H     0.29230   0.65528   0.86378   0.05900  Uiso   1.00
H15    H     0.15435   0.57167   0.82318   0.05900  Uiso   1.00
C16    C     0.10644   0.37231   0.88591   0.10900  Uiso   1.00
H17    H     0.06915   0.35526   0.84544   0.04600  Uiso   1.00
H18    H    -0.00107   0.40853   0.90747   0.04600  Uiso   1.00
H19    H     0.14181   0.28447   0.90315   0.04600  Uiso   1.00
C20    C     0.38783   0.60562   0.95830   0.03410  Uiso   1.00
O21    O     0.28534   0.68415   0.97495   0.03410  Uiso   1.00
O22    O     0.54157   0.62600   0.95039   0.03410  Uiso   1.00
N23    N     0.49587   0.13113   0.88420   0.08900  Uiso   1.00
H24    H     0.43281   0.16423   0.85271   0.09400  Uiso   1.00
C25    C     0.52923   0.00995   0.89010   0.08900  Uiso   1.00
O26    O     0.60626  -0.02845   0.92897   0.08900  Uiso   1.00
C27    C     0.48045  -0.07349   0.84711   0.04370  Uiso   1.00
C28    C     0.57224  -0.17352   0.83161   0.04370  Uiso   1.00
O29    O     0.49681  -0.22617   0.79030   0.04370  Uiso   1.00
N30    N     0.34826  -0.16359   0.77846   0.04370  Uiso   1.00
C31    C     0.33964  -0.07312   0.81240   0.04370  Uiso   1.00
C32    C     0.72801  -0.23162   0.85122   0.04370  Uiso   1.00
H33    H     0.81527  -0.24695   0.81899   0.06600  Uiso   1.00
H34    H     0.69721  -0.31951   0.86949   0.06600  Uiso   1.00
H35    H     0.78623  -0.17392   0.88081   0.06600  Uiso   1.00
C36    C     0.19045   0.00715   0.81233   0.05340  Uiso   1.00
C37    C    -0.10277   0.14967   0.80938   0.05340  Uiso   1.00
C38    C     0.14936   0.07562   0.76769   0.05340  Uiso   1.00
C39    C     0.08153   0.01288   0.85535   0.05340  Uiso   1.00
C40    C    -0.06399   0.08266   0.85426   0.05340  Uiso   1.00
C41    C     0.00467   0.14701   0.76637   0.05340  Uiso   1.00
H42    H     0.23337   0.07159   0.73437   0.05500  Uiso   1.00
H43    H    -0.14457   0.08256   0.88830   0.05500  Uiso   1.00
H44    H    -0.02665   0.20080   0.73211   0.05500  Uiso   1.00
H45    H    -0.21581   0.20460   0.80759   0.05500  Uiso   1.00
Cl46   Cl    0.12498  -0.07310   0.91320   0.07380  Uiso   1.00
Na47   Na    0.02349   0.67753   1.01114   0.00140  Uiso   1.00
O48    O    -0.14553   0.53585   0.96920   0.00500  Uiso   1.00
H49    H    -0.15720   0.45680   0.98657   0.00800  Uiso   1.00
H50    H    -0.26042   0.56511   0.96361   0.00800  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
C1     H2      1.089   .     S
C1     C3      1.549   .     S
C1     C5      1.562   .     S
C1     N23     1.439   .     S
C3     N4      1.372   .     S
C3     O7      1.221   .     D
N4     C5      1.468   .     S
N4     C10     1.454   .     S
C5     H6      1.088   .     S
C5     S8      1.852   .     S
S8     C9      1.911   .     S
C9     C10     1.574   .     S
C9     C12     1.528   .     S
C9     C16     1.531   .     S
C10    H11     1.092   .     S
C10    C20     1.539   .     S
C12    H13     1.094   .     S
C12    H14     1.090   .     S
C12    H15     1.092   .     S
C16    H17     1.092   .     S
C16    H18     1.095   .     S
C16    H19     1.093   .     S
C20    O21     1.260   .     S
C20    O22     1.264   .     D
N23    H24     1.016   .     S
N23    C25     1.358   .     S
C25    O26     1.242   .     D
C25    C27     1.479   .     S
C27    C28     1.374   .     D
C27    C31     1.433   .     S
C28    O29     1.345   .     S
C28    C32     1.484   .     S
O29    N30     1.402   .     S
N30    C31     1.316   .     D
C31    C36     1.479   .     S
C32    H33     1.092   .     S
C32    H34     1.095   .     S
C32    H35     1.089   .     S
C36    C38     1.403   .     D
C36    C39     1.404   .     S
C37    C40     1.395   .     S
C37    C41     1.395   .     D
C37    H45     1.085   .     S
C38    C41     1.395   .     S
C38    H42     1.085   .     S
C39    C40     1.390   .     D
C39    Cl46    1.785   .     S
C40    H43     1.082   .     S
C41    H44     1.084   .     S
O48    H49     0.975   .     S
O48    H50     0.982   .     S
