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5-Hydroxy-2-nitrobenzaldehyde
5-Hydroxy-2-nitrobenzaldehyde ID: CHB18508
CAS:42454-06-8
Supplier:ChemiK Co.,Ltd.

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SMILES:C(=O)c1c(ccc(c1)O)[N+](=O)[O-]	
FORMULA: C7H5NO4
MASS: 167.1189
EXACT MASS: 167.0218576
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8326     0.0000 
   C   3    1.4419     0.8325     0.0000 
   C   4    2.2026     1.4419     0.8326     0.0000 
   C   5    2.4975     1.6650     1.4420     0.8325     0.0000 
   C   6    2.2026     1.4419     1.6650     1.4419     0.8325     0.0000 
   C   7    1.4420     0.8325     1.4419     1.6650     1.4419     0.8324 
   O   8    0.8326     1.4420     2.2026     2.8839     3.0017     2.4975 
   N   9    1.6650     1.4419     0.8325     1.4420     2.2026     2.4975 
   O  10    2.4975     2.2026     1.4419     1.6650     2.4975     3.0016 
   O  11    1.4419     1.6650     1.4419     2.2026     2.8838     3.0016 
   O  12    2.8838     2.2025     2.4975     2.2026     1.4419     0.8325 

              C   7      O   8      N   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.6651     0.0000 
   N   9    2.2026     2.4975     0.0000 
   O  10    2.8838     3.3300     0.8325     0.0000 
   O  11    2.4975     2.2026     0.8324     1.4419     0.0000 
   O  12    1.4419     3.0016     3.3300     3.8150     3.8149     0.0000 




ATOMIC CHARGES
   C   1    0.2403858933
   C   2    0.1146056775
   C   3    0.2932781539
   C   4    0.0786583777
   C   5    0.0483343586
   C   6    0.1962527182
   C   7    0.0514707242
   O   8   -0.2829244157
   N   9    0.0810257161
   O  10    0.0414824103
   O  11   -0.5760062638
   O  12   -0.2865633503


BOND ANGLES
   2    1    8  Car   C2   O2    119.996
   1    2    3   C2  Car  Car    119.993
   1    2    7   C2  Car  Car    120.002
   3    2    7  Car  Car  Car    120.005
   2    3    4  Car  Car  Car    119.993
   2    3    9  Car  Car  Ntr    120.005
   4    3    9  Car  Car  Ntr    120.002
   3    4    5  Car  Car  Car    120.002
   4    5    6  Car  Car  Car    119.996
   5    6    7  Car  Car  Car    120.005
   5    6   12  Car  Car   O3    119.996
   7    6   12  Car  Car   O3    119.999
   2    7    6  Car  Car  Car    119.999
  10    9   11   O2  Ntr   O-    120.005
   3    9   10  Car  Ntr   O2    119.996
   3    9   11  Car  Ntr   O-    119.999


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