A1IGS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N8 | doub | 1.32Å | 1.33Å | Aromatic |
| N8 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C11 | sing | 1.54Å | 1.54Å | |
| C11 | N12 | sing | 1.47Å | 1.45Å | |
| N12 | C2 | sing | 1.34Å | 1.32Å | |
| C10 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 126.1° | 124.9° |
| O1 | C2 | N12 | 125.1° | 125.0° |
| C2 | C3 | C4 | 104.4° | 104.2° |
| C3 | C2 | N12 | 108.7° | 110.2° |
| C2 | C3 | H3B | 110.7° | 110.5° |
| C2 | C3 | H3A | 110.7° | 110.7° |
| C3 | C4 | C5 | 115.2° | 111.0° |
| C3 | C4 | C11 | 103.3° | 101.7° |
| C3 | C4 | H4 | 107.7° | 111.0° |
| C4 | C3 | H3B | 110.7° | 110.4° |
| C4 | C3 | H3A | 110.7° | 110.5° |
| C4 | C5 | C6 | 121.1° | 120.7° |
| C5 | C4 | C11 | 114.6° | 111.0° |
| C4 | C5 | C10 | 121.1° | 120.8° |
| C5 | C4 | H4 | 107.9° | 110.9° |
| C5 | C6 | C7 | 119.1° | 119.1° |
| C6 | C5 | C10 | 117.8° | 118.5° |
| C5 | C6 | H6 | 120.4° | 120.4° |
| C6 | C7 | N8 | 123.6° | 120.7° |
| C7 | C6 | H6 | 120.5° | 120.4° |
| C6 | C7 | H7 | 118.2° | 119.6° |
| C7 | N8 | C9 | 116.8° | 121.7° |
| N8 | C7 | H7 | 118.2° | 119.7° |
| N8 | C9 | C10 | 123.6° | 120.8° |
| N8 | C9 | H9 | 118.2° | 119.6° |
| C9 | C10 | C5 | 119.1° | 119.1° |
| C10 | C9 | H9 | 118.2° | 119.6° |
| C9 | C10 | H10 | 120.4° | 120.4° |
| C4 | C11 | N12 | 102.7° | 105.5° |
| C11 | C4 | H4 | 107.6° | 110.9° |
| C4 | C11 | H11B | 111.1° | 110.2° |
| C4 | C11 | H11A | 111.1° | 110.3° |
| C11 | N12 | C2 | 113.7° | 111.3° |
| N12 | C11 | H11B | 111.2° | 110.3° |
| N12 | C11 | H11A | 111.1° | 110.3° |
| C11 | N12 | H12 | 123.1° | 124.3° |
| C2 | N12 | H12 | 123.2° | 124.4° |
| C5 | C10 | H10 | 120.5° | 120.4° |
| H11B | C11 | H11A | 109.5° | 110.2° |
| H3B | C3 | H3A | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N12 | 179.6° | 179.9° |
| O1 | C2 | C3 | C4 | 171.1° | 163.8° |
| O1 | C2 | N12 | C11 | 170.9° | 179.5° |
| O1 | C2 | C3 | H3B | 69.7° | 45.2° |
| O1 | C2 | C3 | H3A | 51.9° | 77.5° |
| O1 | C2 | N12 | H12 | 9.1° | 0.4° |
| C2 | C3 | C4 | H3B | 119.2° | 118.7° |
| C2 | C3 | C4 | H3A | 119.2° | 118.9° |
| C2 | C3 | C4 | C5 | 147.3° | 142.9° |
| C2 | C3 | C4 | C11 | 21.5° | 24.8° |
| C3 | C2 | N12 | C11 | 9.5° | 0.4° |
| C2 | C3 | C4 | H4 | 92.2° | 93.3° |
| C2 | C3 | H3B | H3A | 122.3° | 122.8° |
| C3 | C2 | N12 | H12 | 170.5° | 179.7° |
| C3 | C4 | C5 | C11 | 119.7° | 112.4° |
| C3 | C4 | C5 | H4 | 120.4° | 123.9° |
| C3 | C4 | C5 | C6 | 110.4° | 127.6° |
| C3 | C4 | C11 | H4 | 113.8° | 118.1° |
| C3 | C4 | C11 | N12 | 26.2° | 25.4° |
| C4 | C3 | C2 | N12 | 8.6° | 16.3° |
| C3 | C4 | C5 | C10 | 70.6° | 52.6° |
| C3 | C4 | C11 | H11B | 92.7° | 93.6° |
| C3 | C4 | C11 | H11A | 145.1° | 144.4° |
| C4 | C3 | H3B | H3A | 122.4° | 122.5° |
| C4 | C5 | C6 | C10 | 179.0° | 179.8° |
| C4 | C5 | C6 | C7 | 178.9° | 180.0° |
| C4 | C5 | C10 | C9 | 178.9° | 180.0° |
| C5 | C4 | C11 | H4 | 120.1° | 123.8° |
| C5 | C4 | C11 | N12 | 152.4° | 143.5° |
| C4 | C5 | C6 | H6 | 1.1° | 0.0° |
| C5 | C4 | C11 | H11B | 33.5° | 24.5° |
| C5 | C4 | C11 | H11A | 88.7° | 97.4° |
| C4 | C5 | C10 | H10 | 1.1° | 0.1° |
| C5 | C4 | C3 | H3B | 28.1° | 98.4° |
| C5 | C4 | C3 | H3A | 93.6° | 24.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | N8 | 0.0° | 0.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.3° |
| C6 | C5 | C4 | C11 | 129.9° | 120.0° |
| C6 | C5 | C4 | H4 | 10.0° | 3.7° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C5 | C10 | H10 | 179.9° | 179.8° |
| C6 | C7 | N8 | H7 | 180.0° | 180.0° |
| C6 | C7 | N8 | C9 | 0.1° | 0.2° |
| C7 | C6 | C5 | C10 | 0.1° | 0.2° |
| C7 | N8 | C9 | C10 | 0.1° | 0.2° |
| N8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | N8 | C9 | H9 | 179.9° | 179.7° |
| N8 | C9 | C10 | H9 | 180.0° | 179.9° |
| N8 | C9 | C10 | C5 | 0.0° | 0.1° |
| C9 | N8 | C7 | H7 | 179.9° | 179.8° |
| N8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C10 | C5 | H10 | 180.0° | 179.9° |
| C4 | C11 | N12 | H11B | 118.9° | 119.0° |
| C4 | C11 | N12 | H11A | 118.9° | 119.0° |
| C4 | C11 | N12 | C2 | 23.2° | 17.0° |
| C11 | C4 | C5 | C10 | 49.1° | 59.7° |
| C4 | C11 | H11B | H11A | 123.1° | 122.0° |
| C11 | C4 | C3 | H3B | 97.7° | 143.5° |
| C11 | C4 | C3 | H3A | 140.7° | 94.1° |
| C4 | C11 | N12 | H12 | 156.8° | 163.0° |
| C11 | N12 | C2 | H12 | 180.0° | 179.9° |
| N12 | C11 | C4 | H4 | 87.5° | 92.7° |
| N12 | C11 | H11B | H11A | 123.2° | 122.0° |
| C2 | N12 | C11 | H11B | 95.7° | 102.0° |
| C2 | N12 | C11 | H11A | 142.1° | 136.0° |
| N12 | C2 | C3 | H3B | 110.7° | 134.9° |
| N12 | C2 | C3 | H3A | 127.8° | 102.5° |
| C10 | C5 | C4 | H4 | 169.0° | 176.5° |
| C10 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C10 | C9 | H9 | 180.0° | 180.0° |
| H4 | C4 | C11 | H11B | 153.5° | 148.3° |
| H4 | C4 | C11 | H11A | 31.3° | 26.3° |
| H4 | C4 | C3 | H3B | 148.6° | 25.4° |
| H4 | C4 | C3 | H3A | 27.0° | 147.9° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H11B | C11 | N12 | H12 | 84.3° | 78.0° |
| H11A | C11 | N12 | H12 | 37.9° | 44.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
