Theoretical
  Bond lengths(Å)
O(9)-H(24) 0.971 N(12)-C(13) 1.365
C(6)-H(23) 1.098 O(10)-H(11) 1.0
C(3)-H(22) 1.102 C(5)-O(10) 1.379
C(2)-H(21) 1.104 C(7)-O(9) 1.349
O(8)-H(11) 1.007 C(7)-O(8) 1.229
N(12)-C(1) 1.35 C(4)-C(7) 1.366
C(16)-H(20) 1.1 C(6)-C(1) 1.346
C(16)-H(19) 1.102 C(5)-C(6) 1.345
C(15)-H(18) 1.105 C(4)-C(5) 1.35
N(12)-H(17) 1.01 C(3)-C(4) 1.339
C(15)-C(16) 1.342 C(2)-C(3) 1.342
C(13)-C(15) 1.36 C(1)-C(2) 1.348
C(13)-O(14) 1.206    
Bond angles (°)
H(20)-C(16)-C(15) 122.966 O(9)-C(7)-O(8) 119.333
C(15)-C(13)-O(14) 124.552 O(9)-C(7)-C(4) 125.455
C(15)-C(13)-N(12) 111.542 O(8)-C(7)-C(4) 115.212
O(14)-C(13)-N(12) 123.905 C(7)-C(4)-C(5) 114.09
C(1)-N(12)-H(17) 109.793 C(7)-C(4)-C(3) 124.218
C(1)-N(12)-C(13) 133.388 N(12)-C(1)-C(6) 126.721
H(17)-N(12)-C(13) 116.819 N(12)-C(1)-C(2) 115.026
       
Torsional angles (°)
C(5)-C(4)-C(7)-O(9) 178.807    
C(3)-C(4)-C(7)-O(8) 179.382    
  Intermolecular H- bond (Dimer)
Bond lengths(Å)   Bond angles (°)  
O(9)-H(10) 1.010 O(26)-H(10)-O(9) 176.73
H(10)-O(26) 1.075 O(8)-H(28)-O(27) 179.427
O(27)-H(28) 0.991 O(11)-H(12)-O(8) 164.782
H(28)-O(8) 1.072 O(29)-H(39)-O(26) 164.113
O(11)-H(12) 0.995    
H(12)-O(8) 1.061    
O(29)-H(39) 1.003    
O(26)-H(39) 1.073    
Table 1: Selected geometric parameters for N-Acryloyl-4-aminosalicylic acid (AAS) and its dimer form.