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NINHYDRIN
NINHYDRIN
ID: BP-11883
CAS:485-47-2
Supplier:BroadPharm

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SMILES:C1(C(=O)c2c(C1=O)cccc2)(O)O	
FORMULA: C9H6O4
MASS: 178.1415
EXACT MASS: 178.0266087
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4255     0.0000 
   C   3    1.4052     2.3000     0.0000 
   C   4    2.3058     1.4297     2.3111     0.0000 
   C   5    2.2993     2.3144     1.4285     1.4375     0.0000 
   O   6    2.5651     1.4468     3.7024     2.5603     3.7176     0.0000 
   O   7    2.5467     3.7122     1.4586     3.7273     2.5721     5.0583 
   O   8    1.4334     2.0037     2.8049     3.3439     3.6872     2.2773 
   O   9    1.4478     2.8343     2.0212     3.7131     3.3653     3.7215 
   C  10    3.7161     2.6149     3.6623     1.4280     2.4807     3.2409 
   C  11    3.7080     3.6652     2.6154     2.4807     1.4280     4.9971 
   C  12    4.7274     3.8701     4.2749     2.4833     2.8694     4.6609 
   C  13    4.7242     4.2767     3.8697     2.8694     2.4833     5.3842 

              O   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.6963     0.0000 
   O   9    2.2737     1.6959     0.0000 
   C  10    5.0080     4.6173     5.1374     0.0000 
   C  11    3.2541     5.1113     4.6358     2.8625     0.0000 
   C  12    5.3967     5.8263     6.0543     1.4352     2.4849     0.0000 
   C  13    4.6740     6.0298     5.8474     2.4849     1.4352     1.4375 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.4580396447
   C   2    0.2632356218
   C   3    0.2632356218
   C   4    0.0457014787
   C   5    0.0457014787
   O   6   -0.2829330203
   O   7   -0.2829330203
   O   8   -0.2583253424
   O   9   -0.2583253424
   C  10    0.0032047147
   C  11    0.0032047147
   C  12    0.0000967252
   C  13    0.0000967252


BOND ANGLES
   2    1    3   C2   C3   C2    108.685
   2    1    8   C2   C3   O2     88.993
   2    1    9   C2   C3   O2    161.110
   3    1    8   C2   C3   O2    162.322
   3    1    9   C2   C3   O2     90.205
   8    1    9   O2   C3   O2     72.117
   1    2    4   C3   C2  Car    107.721
   1    2    6   C3   C2   O2    126.516
   4    2    6  Car   C2   O2    125.763
   1    3    5   C3   C2  Car    108.468
   1    3    7   C3   C2   O2    125.560
   5    3    7  Car   C2   O2    125.972
   2    4   10   C2  Car  Car    132.427
   2    4    5   C2  Car  Car    107.642
   5    4   10  Car  Car  Car    119.932
   3    5   11   C2  Car  Car    132.584
   3    5    4   C2  Car  Car    107.485
   4    5   11  Car  Car  Car    119.932
   4   10   12  Car  Car  Car    120.302
   5   11   13  Car  Car  Car    120.302
  10   12   13  Car  Car  Car    119.766
  11   13   12  Car  Car  Car    119.766


TORSION ANGLES
   4    2    1    3      0.026
   4    2    1    8    179.974
   4    2    1    9    179.974
   6    2    1    3    179.974
   6    2    1    8      0.026
   6    2    1    9      0.026
   5    3    1    2      0.026
   5    3    1    8    179.974
   5    3    1    9    179.974
   7    3    1    2    179.974
   7    3    1    8      0.026
   7    3    1    9      0.026
  10    4    2    1    179.974
  10    4    2    6      0.026
   5    4    2    1      0.026
   5    4    2    6    179.974
  11    5    3    1    179.974
  11    5    3    7      0.026
   4    5    3    1      0.026
   4    5    3    7    179.974
  12   10    4    2    179.974
  12   10    4    5      0.026
  13   11    5    3    179.974
  13   11    5    4      0.026
  13   12   10    4      0.026
  12   13   11    5      0.026
   3    5    4    2      0.026
   3    5    4   10    179.974
  11    5    4    2    179.974
  11    5    4   10      0.026
  11   13   12   10      0.026