A1I77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.53Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | N10 | sing | 1.47Å | 1.44Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| N8 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N8 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| N10 | C9 | sing | 1.39Å | 1.36Å | |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | CL6 | sing | 1.74Å | 1.73Å | |
| C4 | C2 | sing | 1.48Å | 1.51Å | |
| C2 | O3 | doub | 1.21Å | 1.26Å | |
| C2 | O1 | sing | 1.35Å | 1.26Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C13 | C12 | 59.9° | 60.0° |
| C13 | C11 | N10 | 119.3° | 117.5° |
| C13 | C11 | C12 | 60.2° | 60.0° |
| C11 | C13 | H13B | 120.0° | 117.5° |
| C11 | C13 | H13A | 120.0° | 117.5° |
| C13 | C11 | H11 | 116.4° | 117.5° |
| C13 | C12 | C11 | 59.9° | 60.0° |
| C12 | C13 | H13B | 120.0° | 117.5° |
| C12 | C13 | H13A | 120.0° | 117.5° |
| C13 | C12 | H12A | 120.0° | 117.5° |
| C13 | C12 | H12B | 120.0° | 117.5° |
| N10 | C11 | C12 | 114.6° | 117.5° |
| C11 | N10 | C9 | 128.0° | 120.0° |
| N10 | C11 | H11 | 117.3° | 115.5° |
| C11 | N10 | H10 | 104.7° | 120.0° |
| C12 | C11 | H11 | 116.4° | 117.5° |
| C11 | C12 | H12A | 120.0° | 117.5° |
| C11 | C12 | H12B | 120.0° | 117.5° |
| C9 | N8 | C7 | 117.1° | 122.0° |
| N8 | C9 | N10 | 121.8° | 119.6° |
| N8 | C9 | C14 | 123.7° | 120.8° |
| N8 | C7 | C5 | 122.7° | 121.0° |
| N8 | C7 | H7 | 118.6° | 119.5° |
| N10 | C9 | C14 | 110.4° | 119.6° |
| C9 | N10 | H10 | 104.7° | 120.0° |
| C9 | C14 | C4 | 118.9° | 118.9° |
| C9 | C14 | H14 | 120.5° | 120.6° |
| C7 | C5 | C4 | 119.9° | 119.1° |
| C7 | C5 | CL6 | 118.9° | 120.4° |
| C5 | C7 | H7 | 118.6° | 119.5° |
| C14 | C4 | C5 | 117.7° | 118.2° |
| C14 | C4 | C2 | 117.8° | 120.9° |
| C4 | C14 | H14 | 120.6° | 120.5° |
| C4 | C5 | CL6 | 119.3° | 120.5° |
| C5 | C4 | C2 | 124.3° | 120.8° |
| C4 | C2 | O3 | 118.4° | 120.0° |
| C4 | C2 | O1 | 117.0° | 120.0° |
| O3 | C2 | O1 | 124.6° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| H13B | C13 | H13A | 109.5° | 115.6° |
| H12A | C12 | H12B | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C13 | C12 | H13B | 109.4° | 107.5° |
| C11 | C13 | C12 | H13A | 109.4° | 107.4° |
| C13 | C11 | N10 | C12 | 68.4° | 68.6° |
| C13 | C11 | N10 | H11 | 149.7° | 145.7° |
| C13 | C11 | C12 | H11 | 106.7° | 107.5° |
| C13 | C11 | N10 | C9 | 175.1° | 160.3° |
| C11 | C13 | H13B | H13A | 144.8° | 145.7° |
| C11 | C13 | C12 | H12A | 109.4° | 107.5° |
| C11 | C13 | C12 | H12B | 109.4° | 107.5° |
| C13 | C11 | N10 | H10 | 62.4° | 19.8° |
| C12 | C13 | H13B | H13A | 144.8° | 145.7° |
| C13 | C12 | H12A | H12B | 144.8° | 145.7° |
| N10 | C11 | C12 | H11 | 142.3° | 145.0° |
| C11 | N10 | C9 | N8 | 129.9° | 175.1° |
| C11 | N10 | C9 | H10 | 122.5° | 180.0° |
| C11 | N10 | C9 | C14 | 72.0° | 4.9° |
| N10 | C11 | C13 | H13B | 6.2° | 0.0° |
| N10 | C11 | C13 | H13A | 147.3° | 145.0° |
| N10 | C11 | C12 | H12A | 1.6° | 0.0° |
| N10 | C11 | C12 | H12B | 139.6° | 145.0° |
| C12 | C11 | N10 | C9 | 106.7° | 131.1° |
| C11 | C12 | H12A | H12B | 144.8° | 145.7° |
| C12 | C11 | N10 | H10 | 130.8° | 48.9° |
| N8 | C9 | N10 | C14 | 158.1° | 180.0° |
| C9 | N8 | C7 | C5 | 0.1° | 0.3° |
| N8 | C9 | C14 | C4 | 0.9° | 0.1° |
| C9 | N8 | C7 | H7 | 179.9° | 179.7° |
| N8 | C9 | C14 | H14 | 179.2° | 180.0° |
| N8 | C9 | N10 | H10 | 7.4° | 4.9° |
| C7 | N8 | C9 | N10 | 154.3° | 179.7° |
| C7 | N8 | C9 | C14 | 0.9° | 0.3° |
| N8 | C7 | C5 | H7 | 180.0° | 180.0° |
| N8 | C7 | C5 | C4 | 0.6° | 0.0° |
| N8 | C7 | C5 | CL6 | 163.7° | 180.0° |
| N10 | C9 | C14 | C4 | 156.8° | 180.0° |
| C9 | N10 | C11 | H11 | 35.1° | 14.6° |
| N10 | C9 | C14 | H14 | 23.2° | 0.1° |
| C9 | C14 | C4 | H14 | 180.0° | 179.9° |
| C9 | C14 | C4 | C5 | 0.1° | 0.2° |
| C9 | C14 | C4 | C2 | 175.4° | 180.0° |
| C14 | C9 | N10 | H10 | 165.5° | 175.2° |
| C7 | C5 | C4 | C14 | 0.6° | 0.2° |
| C7 | C5 | C4 | CL6 | 164.2° | 180.0° |
| C7 | C5 | C4 | C2 | 175.7° | 180.0° |
| C14 | C4 | C5 | C2 | 175.2° | 179.8° |
| C14 | C4 | C5 | CL6 | 163.6° | 179.8° |
| C14 | C4 | C2 | O3 | 129.1° | 179.7° |
| C14 | C4 | C2 | O1 | 51.1° | 0.2° |
| C5 | C4 | C2 | O3 | 55.8° | 0.0° |
| C5 | C4 | C2 | O1 | 124.0° | 180.0° |
| C4 | C5 | C7 | H7 | 179.4° | 180.0° |
| C5 | C4 | C14 | H14 | 179.9° | 179.7° |
| CL6 | C5 | C4 | C2 | 11.5° | 0.0° |
| CL6 | C5 | C7 | H7 | 16.4° | 0.0° |
| C4 | C2 | O3 | O1 | 179.8° | 179.9° |
| C2 | C4 | C14 | H14 | 4.6° | 0.1° |
| C4 | C2 | O1 | H1 | 179.8° | 180.0° |
| O3 | C2 | O1 | H1 | 0.0° | 0.1° |
| H13B | C13 | C11 | H11 | 143.8° | 145.0° |
| H13B | C13 | C12 | H12A | 0.0° | 0.0° |
| H13B | C13 | C12 | H12B | 141.1° | 145.0° |
| H13A | C13 | C11 | H11 | 2.7° | 0.0° |
| H13A | C13 | C12 | H12A | 141.1° | 145.1° |
| H13A | C13 | C12 | H12B | 0.0° | 0.1° |
| H11 | C11 | C12 | H12A | 143.9° | 145.0° |
| H11 | C11 | C12 | H12B | 2.7° | 0.0° |
| H11 | C11 | N10 | H10 | 87.3° | 165.4° |
