AIC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C5 | C4 | sing | 1.51Å | 1.46Å | |
| C5 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.53Å | 1.55Å | |
| C6 | C12 | sing | 1.55Å | 1.56Å | |
| C6 | C16 | sing | 1.53Å | 1.53Å | |
| C6 | S1 | sing | 1.85Å | 1.76Å | |
| N1 | C3 | sing | 1.35Å | 1.43Å | |
| N1 | C14 | sing | 1.46Å | 1.41Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | C12 | sing | 1.51Å | 1.48Å | |
| C2 | O1 | doub | 1.21Å | 1.26Å | |
| C2 | O2 | sing | 1.34Å | 1.27Å | |
| N3 | C12 | sing | 1.47Å | 1.53Å | |
| N3 | C13 | sing | 1.48Å | 1.47Å | |
| N3 | C15 | sing | 1.40Å | 1.42Å | |
| C4 | C3 | sing | 1.51Å | 1.47Å | |
| C4 | N2 | sing | 1.47Å | 1.40Å | |
| C4 | HC4 | sing | 1.09Å | 1.11Å | |
| C1 | HC1 | sing | 1.09Å | 1.11Å | |
| C1 | HC2 | sing | 1.09Å | 1.12Å | |
| C1 | HC3 | sing | 1.09Å | 1.12Å | |
| C3 | O3 | doub | 1.21Å | 1.26Å | |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | HC01 | sing | 1.08Å | 1.10Å | |
| C11 | HC11 | sing | 1.08Å | 1.10Å | |
| C12 | HC21 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | S1 | sing | 1.84Å | 1.79Å | |
| C13 | HC31 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.51Å | 1.43Å | |
| C14 | HC41 | sing | 1.09Å | 1.11Å | |
| C15 | O4 | doub | 1.21Å | 1.24Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å | |
| N2 | HN21 | sing | 1.01Å | 1.02Å | |
| N2 | HN22 | sing | 1.01Å | 1.02Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 119.6° | 120.0° |
| C7 | C8 | HC8 | 120.3° | 120.0° |
| C8 | C7 | C5 | 120.2° | 120.1° |
| C8 | C7 | HC7 | 119.5° | 120.0° |
| C9 | C8 | HC8 | 120.1° | 120.0° |
| C8 | C9 | C10 | 120.0° | 120.0° |
| C8 | C9 | HC9 | 119.8° | 120.0° |
| C4 | C5 | C7 | 121.0° | 120.0° |
| C4 | C5 | C11 | 119.1° | 120.1° |
| C5 | C4 | C3 | 112.0° | 109.5° |
| C5 | C4 | N2 | 109.4° | 109.4° |
| C5 | C4 | HC4 | 108.1° | 109.5° |
| C7 | C5 | C11 | 119.9° | 119.9° |
| C5 | C7 | HC7 | 120.3° | 120.0° |
| C5 | C11 | C10 | 119.8° | 120.1° |
| C5 | C11 | HC11 | 120.1° | 120.0° |
| C1 | C6 | C12 | 115.4° | 111.6° |
| C1 | C6 | C16 | 109.2° | 111.3° |
| C1 | C6 | S1 | 108.4° | 111.6° |
| C6 | C1 | HC1 | 115.4° | 109.5° |
| C6 | C1 | HC2 | 110.1° | 109.5° |
| C6 | C1 | HC3 | 110.1° | 109.5° |
| C12 | C6 | C16 | 109.1° | 111.6° |
| C12 | C6 | S1 | 103.3° | 98.6° |
| C6 | C12 | C2 | 112.9° | 110.0° |
| C6 | C12 | N3 | 109.4° | 111.7° |
| C6 | C12 | HC21 | 107.4° | 108.0° |
| C16 | C6 | S1 | 111.5° | 111.5° |
| C6 | C16 | H161 | 109.2° | 109.5° |
| C6 | C16 | H162 | 112.3° | 109.5° |
| C6 | C16 | H163 | 112.3° | 109.5° |
| C6 | S1 | C13 | 100.9° | 97.1° |
| C3 | N1 | C14 | 114.9° | 119.9° |
| C3 | N1 | HN1 | 123.2° | 120.1° |
| N1 | C3 | C4 | 119.5° | 120.0° |
| N1 | C3 | O3 | 121.6° | 120.0° |
| C14 | N1 | HN1 | 121.9° | 120.0° |
| N1 | C14 | C13 | 110.5° | 113.7° |
| N1 | C14 | C15 | 110.2° | 113.8° |
| N1 | C14 | HC41 | 103.6° | 113.1° |
| C12 | C2 | O1 | 119.8° | 120.0° |
| C12 | C2 | O2 | 120.4° | 120.0° |
| C2 | C12 | N3 | 110.2° | 109.1° |
| C2 | C12 | HC21 | 106.6° | 109.0° |
| O1 | C2 | O2 | 119.8° | 119.9° |
| C2 | O2 | HO2 | 120.4° | 120.0° |
| C12 | N3 | C13 | 112.9° | 115.8° |
| C12 | N3 | C15 | 125.9° | 116.1° |
| N3 | C12 | HC21 | 110.3° | 109.0° |
| C13 | N3 | C15 | 89.5° | 92.5° |
| N3 | C13 | C14 | 86.4° | 88.2° |
| N3 | C13 | S1 | 104.9° | 103.3° |
| N3 | C13 | HC31 | 131.5° | 116.7° |
| N3 | C15 | C14 | 91.3° | 92.1° |
| N3 | C15 | O4 | 134.1° | 133.8° |
| C3 | C4 | N2 | 110.4° | 109.5° |
| C3 | C4 | HC4 | 107.1° | 109.5° |
| C4 | C3 | O3 | 118.9° | 120.0° |
| N2 | C4 | HC4 | 109.8° | 109.5° |
| C4 | N2 | HN21 | 109.4° | 106.7° |
| C4 | N2 | HN22 | 112.2° | 106.7° |
| HC1 | C1 | HC2 | 110.0° | 109.4° |
| HC1 | C1 | HC3 | 110.1° | 109.5° |
| HC2 | C1 | HC3 | 100.1° | 109.5° |
| C10 | C9 | HC9 | 120.3° | 120.0° |
| C9 | C10 | C11 | 120.4° | 119.9° |
| C9 | C10 | HC01 | 120.0° | 120.0° |
| C11 | C10 | HC01 | 119.5° | 120.0° |
| C10 | C11 | HC11 | 120.1° | 119.9° |
| C14 | C13 | S1 | 124.7° | 114.1° |
| C14 | C13 | HC31 | 114.0° | 116.0° |
| C13 | C14 | C15 | 87.8° | 86.3° |
| C13 | C14 | HC41 | 122.0° | 113.6° |
| S1 | C13 | HC31 | 98.2° | 115.0° |
| C15 | C14 | HC41 | 122.3° | 113.7° |
| C14 | C15 | O4 | 134.5° | 134.0° |
| H161 | C16 | H162 | 112.3° | 109.5° |
| H161 | C16 | H163 | 112.4° | 109.5° |
| H162 | C16 | H163 | 98.1° | 109.5° |
| HN21 | N2 | HN22 | 112.1° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | HC8 | 180.0° | 180.0° |
| C8 | C7 | C5 | C4 | 179.8° | 180.0° |
| C8 | C7 | C5 | HC7 | 180.0° | 180.0° |
| C8 | C7 | C5 | C11 | 0.7° | 0.3° |
| C7 | C8 | C9 | C10 | 0.8° | 0.0° |
| C7 | C8 | C9 | HC9 | 179.2° | 180.0° |
| C9 | C8 | C7 | C5 | 1.1° | 0.0° |
| C9 | C8 | C7 | HC7 | 178.9° | 180.0° |
| C8 | C9 | C10 | HC9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 3.2° | 0.2° |
| C8 | C9 | C10 | HC01 | 176.8° | 180.0° |
| HC8 | C8 | C7 | C5 | 178.9° | 180.0° |
| HC8 | C8 | C7 | HC7 | 1.1° | 0.0° |
| HC8 | C8 | C9 | C10 | 179.2° | 180.0° |
| HC8 | C8 | C9 | HC9 | 0.8° | 0.0° |
| C4 | C5 | C7 | C11 | 179.5° | 179.7° |
| C5 | C4 | C3 | N1 | 94.0° | 90.1° |
| C5 | C4 | C3 | N2 | 122.2° | 120.0° |
| C5 | C4 | C3 | HC4 | 118.3° | 120.1° |
| C5 | C4 | N2 | HC4 | 118.5° | 120.0° |
| C5 | C4 | C3 | O3 | 84.6° | 90.0° |
| C4 | C5 | C7 | HC7 | 0.2° | 0.0° |
| C4 | C5 | C11 | C10 | 177.8° | 179.8° |
| C4 | C5 | C11 | HC11 | 2.2° | 0.3° |
| C5 | C4 | N2 | HN21 | 179.9° | 60.0° |
| C5 | C4 | N2 | HN22 | 54.8° | 173.7° |
| C7 | C5 | C4 | C3 | 71.5° | 120.0° |
| C7 | C5 | C4 | N2 | 51.2° | 120.0° |
| C7 | C5 | C4 | HC4 | 170.7° | 0.0° |
| C7 | C5 | C11 | C10 | 1.7° | 0.5° |
| C7 | C5 | C11 | HC11 | 178.3° | 180.0° |
| C11 | C5 | C4 | C3 | 109.0° | 59.7° |
| C11 | C5 | C4 | N2 | 128.3° | 60.3° |
| C11 | C5 | C4 | HC4 | 8.8° | 179.7° |
| C11 | C5 | C7 | HC7 | 179.4° | 179.7° |
| C5 | C11 | C10 | C9 | 3.7° | 0.5° |
| C5 | C11 | C10 | HC11 | 180.0° | 179.5° |
| C5 | C11 | C10 | HC01 | 176.4° | 179.7° |
| C1 | C6 | C12 | C16 | 123.3° | 125.2° |
| C1 | C6 | C12 | S1 | 118.0° | 117.5° |
| C1 | C6 | C16 | S1 | 119.7° | 125.4° |
| C1 | C6 | C12 | C2 | 21.6° | 40.5° |
| C1 | C6 | C12 | N3 | 144.7° | 80.8° |
| C6 | C1 | HC1 | HC2 | 125.3° | 120.0° |
| C6 | C1 | HC1 | HC3 | 125.4° | 120.0° |
| C6 | C1 | HC2 | HC3 | 115.9° | 120.0° |
| C1 | C6 | C12 | HC21 | 95.6° | 159.3° |
| C1 | C6 | S1 | C13 | 136.4° | 85.8° |
| C1 | C6 | C16 | H161 | 180.0° | 59.3° |
| C1 | C6 | C16 | H162 | 54.8° | 179.3° |
| C1 | C6 | C16 | H163 | 54.7° | 60.6° |
| C12 | C6 | C16 | S1 | 113.4° | 109.2° |
| C6 | C12 | C2 | N3 | 122.6° | 122.8° |
| C6 | C12 | C2 | HC21 | 117.7° | 118.2° |
| C6 | C12 | C2 | O1 | 103.5° | 94.3° |
| C6 | C12 | C2 | O2 | 76.1° | 85.8° |
| C6 | C12 | N3 | HC21 | 118.0° | 119.2° |
| C6 | C12 | N3 | C13 | 32.3° | 26.6° |
| C6 | C12 | N3 | C15 | 74.9° | 133.6° |
| C12 | C6 | C1 | HC1 | 180.0° | 175.3° |
| C12 | C6 | C1 | HC2 | 54.7° | 64.7° |
| C12 | C6 | C1 | HC3 | 54.7° | 55.4° |
| C12 | C6 | S1 | C13 | 13.6° | 31.6° |
| C12 | C6 | C16 | H161 | 53.1° | 175.3° |
| C12 | C6 | C16 | H162 | 72.1° | 55.3° |
| C12 | C6 | C16 | H163 | 178.4° | 64.7° |
| C16 | C6 | C12 | C2 | 144.9° | 84.7° |
| C16 | C6 | C12 | N3 | 92.1° | 154.0° |
| C16 | C6 | C1 | HC1 | 56.8° | 59.3° |
| C16 | C6 | C1 | HC2 | 68.5° | 60.7° |
| C16 | C6 | C1 | HC3 | 177.9° | 179.3° |
| C16 | C6 | C12 | HC21 | 27.7° | 34.1° |
| C16 | C6 | S1 | C13 | 103.4° | 148.9° |
| C6 | C16 | H161 | H162 | 125.2° | 120.0° |
| C6 | C16 | H161 | H163 | 125.3° | 120.0° |
| C6 | C16 | H162 | H163 | 118.2° | 120.0° |
| S1 | C6 | C12 | C2 | 96.4° | 157.9° |
| S1 | C6 | C12 | N3 | 26.6° | 36.6° |
| C6 | S1 | C13 | N3 | 3.5° | 19.3° |
| S1 | C6 | C1 | HC1 | 64.9° | 66.0° |
| S1 | C6 | C1 | HC2 | 169.9° | 174.0° |
| S1 | C6 | C1 | HC3 | 60.5° | 53.9° |
| S1 | C6 | C12 | HC21 | 146.4° | 83.2° |
| C6 | S1 | C13 | C14 | 99.5° | 113.3° |
| C6 | S1 | C13 | HC31 | 133.6° | 109.0° |
| S1 | C6 | C16 | H161 | 60.3° | 66.1° |
| S1 | C6 | C16 | H162 | 174.5° | 53.9° |
| S1 | C6 | C16 | H163 | 65.0° | 174.0° |
| C3 | N1 | C14 | HN1 | 180.0° | 179.9° |
| N1 | C3 | C4 | O3 | 178.6° | 179.9° |
| N1 | C3 | C4 | N2 | 28.2° | 150.0° |
| N1 | C3 | C4 | HC4 | 147.7° | 30.0° |
| C3 | N1 | C14 | C13 | 146.7° | 150.0° |
| C3 | N1 | C14 | C15 | 118.0° | 113.4° |
| C3 | N1 | C14 | HC41 | 14.4° | 18.4° |
| N1 | C14 | C13 | N3 | 127.1° | 107.7° |
| N1 | C14 | C15 | N3 | 128.0° | 107.2° |
| C14 | N1 | C3 | C4 | 167.7° | 180.0° |
| C14 | N1 | C3 | O3 | 13.7° | 0.1° |
| N1 | C14 | C13 | C15 | 110.7° | 114.4° |
| N1 | C14 | C13 | HC41 | 122.0° | 131.3° |
| N1 | C14 | C13 | S1 | 21.4° | 3.9° |
| N1 | C14 | C13 | HC31 | 98.5° | 133.3° |
| N1 | C14 | C15 | HC41 | 121.9° | 131.4° |
| N1 | C14 | C15 | O4 | 49.6° | 73.6° |
| HN1 | N1 | C3 | C4 | 12.3° | 0.1° |
| HN1 | N1 | C3 | O3 | 166.3° | 180.0° |
| HN1 | N1 | C14 | C13 | 33.3° | 30.0° |
| HN1 | N1 | C14 | C15 | 62.0° | 66.7° |
| HN1 | N1 | C14 | HC41 | 165.6° | 161.5° |
| C12 | C2 | O1 | O2 | 179.6° | 179.9° |
| C2 | C12 | N3 | HC21 | 117.4° | 119.0° |
| C2 | C12 | N3 | C13 | 92.4° | 148.4° |
| C2 | C12 | N3 | C15 | 160.5° | 104.6° |
| C12 | C2 | O2 | HO2 | 180.0° | 180.0° |
| O1 | C2 | C12 | N3 | 19.1° | 28.5° |
| O1 | C2 | C12 | HC21 | 138.8° | 147.4° |
| O1 | C2 | O2 | HO2 | 0.4° | 0.1° |
| O2 | C2 | C12 | N3 | 161.3° | 151.4° |
| O2 | C2 | C12 | HC21 | 41.6° | 32.5° |
| C12 | N3 | C13 | C15 | 129.3° | 120.7° |
| C12 | N3 | C13 | C14 | 145.8° | 113.4° |
| C12 | N3 | C13 | S1 | 20.8° | 1.0° |
| C12 | N3 | C13 | HC31 | 94.9° | 128.2° |
| C12 | N3 | C15 | C14 | 135.7° | 113.1° |
| C12 | N3 | C15 | O4 | 41.9° | 67.7° |
| C13 | N3 | C12 | HC21 | 150.3° | 92.6° |
| N3 | C13 | C14 | S1 | 105.7° | 103.7° |
| N3 | C13 | C14 | HC31 | 134.4° | 119.0° |
| N3 | C13 | S1 | HC31 | 137.1° | 128.3° |
| C13 | N3 | C15 | C14 | 17.4° | 7.4° |
| N3 | C13 | C14 | HC41 | 110.9° | 121.0° |
| C13 | N3 | C15 | O4 | 160.3° | 171.8° |
| C15 | N3 | C12 | HC21 | 43.1° | 14.3° |
| C15 | N3 | C13 | S1 | 108.6° | 121.6° |
| C15 | N3 | C13 | HC31 | 135.7° | 111.1° |
| N3 | C15 | C14 | O4 | 177.6° | 179.2° |
| N3 | C15 | C14 | HC41 | 110.1° | 121.4° |
| C3 | C4 | N2 | HC4 | 117.9° | 120.0° |
| C3 | C4 | N2 | HN21 | 56.3° | 60.0° |
| C3 | C4 | N2 | HN22 | 68.9° | 53.8° |
| N2 | C4 | C3 | O3 | 153.2° | 30.0° |
| C4 | N2 | HN21 | HN22 | 125.2° | 113.7° |
| HC4 | C4 | C3 | O3 | 33.7° | 150.0° |
| HC4 | C4 | N2 | HN21 | 61.6° | 180.0° |
| HC4 | C4 | N2 | HN22 | 173.3° | 66.2° |
| HC1 | C1 | HC2 | HC3 | 115.9° | 120.0° |
| C9 | C10 | C11 | HC01 | 180.0° | 179.8° |
| C9 | C10 | C11 | HC11 | 176.3° | 180.0° |
| HC9 | C9 | C10 | C11 | 176.7° | 179.8° |
| HC9 | C9 | C10 | HC01 | 3.2° | 0.0° |
| HC01 | C10 | C11 | HC11 | 3.7° | 0.2° |
| C14 | C13 | S1 | HC31 | 126.9° | 137.7° |
| C13 | C14 | C15 | HC41 | 127.1° | 114.2° |
| C13 | C14 | C15 | O4 | 160.7° | 172.0° |
| S1 | C13 | C14 | C15 | 89.3° | 110.5° |
| S1 | C13 | C14 | HC41 | 143.4° | 135.2° |
| HC31 | C13 | C14 | C15 | 150.8° | 112.3° |
| HC31 | C13 | C14 | HC41 | 23.5° | 2.0° |
| HC41 | C14 | C15 | O4 | 72.3° | 57.8° |
| H161 | C16 | H162 | H163 | 118.3° | 120.0° |
