A1IGT
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 | 1.50Å | |
| 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 | 1.55Å | |
| 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 | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 126.4° | 124.9° |
| O1 | C2 | N12 | 125.5° | 125.0° |
| C2 | C3 | C4 | 103.9° | 104.2° |
| C3 | C2 | N12 | 108.1° | 110.1° |
| C2 | C3 | H3A | 110.8° | 110.5° |
| C2 | C3 | H3B | 110.9° | 110.5° |
| C3 | C4 | C5 | 113.9° | 111.0° |
| C3 | C4 | C11 | 104.0° | 101.8° |
| C3 | C4 | H4 | 107.5° | 111.0° |
| C4 | C3 | H3A | 110.8° | 110.4° |
| C4 | C3 | H3B | 110.8° | 110.5° |
| C4 | C5 | C6 | 120.3° | 120.8° |
| C5 | C4 | C11 | 116.0° | 111.0° |
| C4 | C5 | C10 | 122.0° | 120.8° |
| C5 | C4 | H4 | 107.7° | 110.8° |
| C5 | C6 | C7 | 119.2° | 119.2° |
| C6 | C5 | C10 | 117.7° | 118.5° |
| C5 | C6 | H6 | 120.4° | 120.4° |
| C6 | C7 | N8 | 123.6° | 120.7° |
| C7 | C6 | H6 | 120.4° | 120.4° |
| C6 | C7 | H7 | 118.2° | 119.6° |
| C7 | N8 | C9 | 116.7° | 121.8° |
| N8 | C7 | H7 | 118.2° | 119.6° |
| N8 | C9 | C10 | 123.7° | 120.7° |
| N8 | C9 | H9 | 118.1° | 119.7° |
| C9 | C10 | C5 | 119.0° | 119.1° |
| C9 | C10 | H10 | 120.5° | 120.4° |
| C10 | C9 | H9 | 118.1° | 119.6° |
| C4 | C11 | N12 | 103.3° | 105.5° |
| C11 | C4 | H4 | 107.3° | 111.0° |
| C4 | C11 | H11A | 111.0° | 110.3° |
| C4 | C11 | H11B | 111.0° | 110.2° |
| C11 | N12 | C2 | 114.9° | 111.3° |
| C11 | N12 | H12 | 122.6° | 124.3° |
| N12 | C11 | H11A | 111.0° | 110.2° |
| N12 | C11 | H11B | 111.0° | 110.2° |
| C2 | N12 | H12 | 122.5° | 124.3° |
| C5 | C10 | H10 | 120.5° | 120.5° |
| H3A | C3 | H3B | 109.5° | 110.6° |
| H11A | C11 | H11B | 109.5° | 110.3° |
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 | 157.4° | 163.9° |
| O1 | C2 | N12 | C11 | 167.8° | 179.5° |
| O1 | C2 | N12 | H12 | 12.2° | 0.5° |
| O1 | C2 | C3 | H3A | 38.3° | 77.5° |
| O1 | C2 | C3 | H3B | 83.5° | 45.1° |
| C2 | C3 | C4 | H3A | 119.1° | 118.6° |
| C2 | C3 | C4 | H3B | 119.1° | 118.7° |
| C2 | C3 | C4 | C5 | 150.7° | 142.9° |
| C2 | C3 | C4 | C11 | 23.5° | 24.8° |
| C3 | C2 | N12 | C11 | 11.8° | 0.4° |
| C2 | C3 | C4 | H4 | 90.1° | 93.4° |
| C3 | C2 | N12 | H12 | 168.2° | 179.6° |
| C2 | C3 | H3A | H3B | 122.6° | 122.7° |
| C3 | C4 | C5 | C11 | 120.7° | 112.4° |
| C3 | C4 | C5 | H4 | 119.2° | 123.8° |
| C3 | C4 | C5 | C6 | 93.9° | 127.6° |
| C3 | C4 | C11 | H4 | 113.7° | 118.1° |
| C3 | C4 | C11 | N12 | 17.1° | 25.4° |
| C4 | C3 | C2 | N12 | 22.2° | 16.2° |
| C3 | C4 | C5 | C10 | 84.0° | 52.1° |
| C4 | C3 | H3A | H3B | 122.5° | 122.6° |
| C3 | C4 | C11 | H11A | 136.1° | 144.4° |
| C3 | C4 | C11 | H11B | 101.9° | 93.6° |
| C4 | C5 | C6 | C10 | 177.9° | 179.7° |
| C4 | C5 | C6 | C7 | 177.8° | 180.0° |
| C4 | C5 | C10 | C9 | 177.8° | 180.0° |
| C5 | C4 | C11 | H4 | 120.4° | 123.7° |
| C5 | C4 | C11 | N12 | 143.0° | 143.5° |
| C4 | C5 | C6 | H6 | 2.2° | 0.1° |
| C4 | C5 | C10 | H10 | 2.2° | 0.1° |
| C5 | C4 | C3 | H3A | 90.2° | 24.3° |
| C5 | C4 | C3 | H3B | 31.5° | 98.4° |
| C5 | C4 | C11 | H11A | 98.0° | 97.4° |
| C5 | C4 | C11 | H11B | 24.0° | 24.5° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N8 | 0.1° | 0.1° |
| C6 | C5 | C10 | C9 | 0.1° | 0.3° |
| C6 | C5 | C4 | C11 | 145.5° | 120.0° |
| C6 | C5 | C4 | H4 | 25.3° | 3.8° |
| C5 | C6 | C7 | H7 | 179.9° | 179.9° |
| C6 | C5 | C10 | H10 | 180.0° | 179.7° |
| C6 | C7 | N8 | H7 | 180.0° | 180.0° |
| C6 | C7 | N8 | C9 | 0.1° | 0.2° |
| C7 | C6 | C5 | C10 | 0.1° | 0.3° |
| C7 | N8 | C9 | C10 | 0.0° | 0.3° |
| N8 | C7 | C6 | H6 | 179.9° | 179.9° |
| C7 | N8 | C9 | H9 | 180.0° | 179.9° |
| N8 | C9 | C10 | H9 | 180.0° | 179.8° |
| N8 | C9 | C10 | C5 | 0.0° | 0.0° |
| C9 | N8 | C7 | H7 | 180.0° | 179.8° |
| N8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C10 | C5 | H10 | 180.0° | 180.0° |
| C4 | C11 | N12 | H11A | 119.0° | 119.1° |
| C4 | C11 | N12 | H11B | 119.0° | 119.0° |
| C4 | C11 | N12 | C2 | 3.8° | 17.0° |
| C11 | C4 | C5 | C10 | 36.7° | 60.3° |
| C4 | C11 | N12 | H12 | 176.2° | 163.0° |
| C11 | C4 | C3 | H3A | 142.6° | 93.9° |
| C11 | C4 | C3 | H3B | 95.6° | 143.5° |
| C4 | C11 | H11A | H11B | 122.9° | 122.0° |
| C11 | N12 | C2 | H12 | 180.0° | 180.0° |
| N12 | C11 | C4 | H4 | 96.6° | 92.8° |
| N12 | C11 | H11A | H11B | 122.9° | 121.9° |
| N12 | C2 | C3 | H3A | 141.3° | 102.4° |
| N12 | C2 | C3 | H3B | 96.9° | 135.0° |
| C2 | N12 | C11 | H11A | 122.7° | 136.0° |
| C2 | N12 | C11 | H11B | 115.2° | 102.0° |
| C10 | C5 | C4 | H4 | 156.9° | 175.9° |
| C10 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C10 | C9 | H9 | 180.0° | 179.8° |
| H4 | C4 | C3 | H3A | 29.0° | 148.0° |
| H4 | C4 | C3 | H3B | 150.8° | 25.4° |
| H4 | C4 | C11 | H11A | 22.4° | 26.3° |
| H4 | C4 | C11 | H11B | 144.4° | 148.3° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H10 | C10 | C9 | H9 | 0.0° | 0.2° |
| H12 | N12 | C11 | H11A | 57.2° | 43.9° |
| H12 | N12 | C11 | H11B | 64.8° | 78.0° |
