A1IL3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | N7 | doub | 1.29Å | 1.35Å | Aromatic |
| N6 | N5 | sing | 1.40Å | 1.32Å | Aromatic |
| N7 | C3 | sing | 1.34Å | 1.35Å | Aromatic |
| N5 | C4 | sing | 1.36Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.39Å | |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C4 | N8 | sing | 1.37Å | 1.37Å | |
| C2 | N20 | sing | 1.34Å | 1.38Å | |
| N8 | C9 | sing | 1.36Å | 1.39Å | |
| N20 | C9 | doub | 1.32Å | 1.31Å | |
| C9 | C10 | sing | 1.48Å | 1.47Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| O16 | C15 | sing | 1.36Å | 1.37Å | |
| O16 | C17 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| N8 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | N6 | N5 | 107.0° | 108.9° |
| N6 | N7 | C3 | 111.6° | 109.9° |
| N6 | N5 | C4 | 107.4° | 106.7° |
| N6 | N5 | H12 | 126.3° | 126.6° |
| N7 | C3 | C4 | 102.9° | 108.0° |
| N7 | C3 | C2 | 134.2° | 134.0° |
| N5 | C4 | C3 | 111.0° | 106.4° |
| N5 | C4 | N8 | 130.3° | 134.7° |
| C4 | N5 | H12 | 126.3° | 126.6° |
| C4 | C3 | C2 | 122.9° | 117.9° |
| C3 | C4 | N8 | 118.7° | 119.0° |
| C3 | C2 | O1 | 122.5° | 120.7° |
| C3 | C2 | N20 | 116.9° | 118.6° |
| O1 | C2 | N20 | 120.6° | 120.7° |
| C4 | N8 | C9 | 117.9° | 120.6° |
| C4 | N8 | H13 | 121.0° | 119.7° |
| C2 | N20 | C9 | 120.2° | 121.4° |
| N8 | C9 | N20 | 123.4° | 122.5° |
| N8 | C9 | C10 | 118.0° | 118.8° |
| C9 | N8 | H13 | 121.0° | 119.7° |
| N20 | C9 | C10 | 118.6° | 118.7° |
| C9 | C10 | C11 | 117.3° | 120.2° |
| C9 | C10 | C15 | 124.5° | 120.2° |
| C19 | C18 | C17 | 114.4° | 109.5° |
| C19 | C18 | H7 | 108.2° | 109.5° |
| C19 | C18 | H8 | 108.2° | 109.5° |
| C18 | C19 | H9 | 109.5° | 109.5° |
| C18 | C19 | H10 | 109.5° | 109.5° |
| C18 | C19 | H11 | 109.5° | 109.5° |
| C11 | C10 | C15 | 118.2° | 119.7° |
| C10 | C11 | C12 | 120.6° | 119.9° |
| C10 | C11 | H4 | 119.7° | 120.1° |
| C10 | C15 | O16 | 115.7° | 120.2° |
| C10 | C15 | C14 | 121.1° | 119.7° |
| C15 | O16 | C17 | 119.0° | 117.0° |
| O16 | C15 | C14 | 123.1° | 120.2° |
| O16 | C17 | C18 | 109.5° | 109.5° |
| O16 | C17 | H2 | 109.4° | 109.5° |
| O16 | C17 | H3 | 109.5° | 109.4° |
| C11 | C12 | C13 | 120.3° | 120.3° |
| C12 | C11 | H4 | 119.7° | 120.0° |
| C11 | C12 | H5 | 119.9° | 119.8° |
| C15 | C14 | C13 | 119.4° | 120.1° |
| C15 | C14 | H6 | 120.3° | 120.0° |
| C18 | C17 | H2 | 109.5° | 109.5° |
| C18 | C17 | H3 | 109.5° | 109.5° |
| C17 | C18 | H7 | 108.2° | 109.5° |
| C17 | C18 | H8 | 108.2° | 109.5° |
| C12 | C13 | C14 | 120.4° | 120.4° |
| C12 | C13 | H1 | 119.8° | 119.8° |
| C13 | C12 | H5 | 119.8° | 119.9° |
| C14 | C13 | H1 | 119.8° | 119.8° |
| C13 | C14 | H6 | 120.3° | 119.9° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.4° |
| H9 | C19 | H10 | 109.4° | 109.4° |
| H9 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | N6 | N5 | C4 | 0.0° | 0.2° |
| N6 | N7 | C3 | C4 | 0.0° | 0.1° |
| N6 | N7 | C3 | C2 | 179.5° | 179.9° |
| N7 | N6 | N5 | H12 | 180.0° | 179.8° |
| N5 | N6 | N7 | C3 | 0.0° | 0.0° |
| N6 | N5 | C4 | H12 | 180.0° | 180.0° |
| N6 | N5 | C4 | C3 | 0.0° | 0.2° |
| N6 | N5 | C4 | N8 | 179.2° | 180.0° |
| N7 | C3 | C4 | N5 | 0.0° | 0.2° |
| N7 | C3 | C4 | C2 | 179.6° | 180.0° |
| N7 | C3 | C2 | O1 | 1.2° | 0.0° |
| N7 | C3 | C4 | N8 | 179.3° | 180.0° |
| N7 | C3 | C2 | N20 | 179.2° | 180.0° |
| N5 | C4 | C3 | N8 | 179.3° | 179.8° |
| N5 | C4 | C3 | C2 | 179.6° | 179.8° |
| N5 | C4 | N8 | C9 | 179.4° | 179.7° |
| N5 | C4 | N8 | H13 | 0.6° | 0.3° |
| C4 | C3 | C2 | O1 | 179.4° | 180.0° |
| C4 | C3 | C2 | N20 | 0.2° | 0.0° |
| C3 | C4 | N8 | C9 | 0.2° | 0.1° |
| C3 | C4 | N5 | H12 | 179.9° | 179.8° |
| C3 | C4 | N8 | H13 | 179.8° | 180.0° |
| C3 | C2 | O1 | N20 | 179.6° | 180.0° |
| C2 | C3 | C4 | N8 | 0.3° | 0.0° |
| C3 | C2 | N20 | C9 | 0.1° | 0.0° |
| O1 | C2 | N20 | C9 | 179.5° | 180.0° |
| C4 | N8 | C9 | H13 | 180.0° | 180.0° |
| C4 | N8 | C9 | N20 | 0.2° | 0.1° |
| C4 | N8 | C9 | C10 | 179.7° | 180.0° |
| N8 | C4 | N5 | H12 | 0.8° | 0.0° |
| C2 | N20 | C9 | N8 | 0.1° | 0.0° |
| C2 | N20 | C9 | C10 | 179.7° | 180.0° |
| N8 | C9 | N20 | C10 | 179.9° | 180.0° |
| N8 | C9 | C10 | C11 | 178.5° | 0.1° |
| N8 | C9 | C10 | C15 | 3.6° | 179.7° |
| N20 | C9 | C10 | C11 | 1.6° | 180.0° |
| N20 | C9 | C10 | C15 | 176.3° | 0.3° |
| N20 | C9 | N8 | H13 | 179.8° | 180.0° |
| C9 | C10 | C11 | C15 | 178.1° | 179.8° |
| C9 | C10 | C15 | O16 | 3.2° | 0.3° |
| C9 | C10 | C11 | C12 | 177.8° | 179.7° |
| C9 | C10 | C15 | C14 | 177.6° | 179.7° |
| C9 | C10 | C11 | H4 | 2.2° | 0.2° |
| C10 | C9 | N8 | H13 | 0.3° | 0.0° |
| C19 | C18 | C17 | O16 | 16.3° | 180.0° |
| C19 | C18 | C17 | H7 | 120.7° | 120.0° |
| C19 | C18 | C17 | H8 | 120.7° | 120.0° |
| C19 | C18 | C17 | H2 | 136.3° | 60.0° |
| C19 | C18 | C17 | H3 | 103.7° | 60.0° |
| C19 | C18 | H7 | H8 | 117.7° | 120.0° |
| C18 | C19 | H9 | H10 | 120.0° | 120.0° |
| C18 | C19 | H9 | H11 | 120.0° | 120.0° |
| C18 | C19 | H10 | H11 | 120.0° | 120.0° |
| C11 | C10 | C15 | O16 | 178.9° | 179.9° |
| C10 | C11 | C12 | H4 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.3° | 0.1° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H5 | 179.9° | 179.9° |
| C10 | C15 | O16 | C14 | 179.1° | 180.0° |
| C10 | C15 | O16 | C17 | 179.8° | 180.0° |
| C15 | C10 | C11 | C12 | 0.2° | 0.1° |
| C10 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C10 | C11 | H4 | 179.8° | 180.0° |
| C10 | C15 | C14 | H6 | 179.8° | 180.0° |
| C15 | O16 | C17 | C18 | 136.3° | 180.0° |
| O16 | C15 | C14 | C13 | 178.9° | 180.0° |
| C15 | O16 | C17 | H2 | 16.3° | 60.0° |
| C15 | O16 | C17 | H3 | 103.7° | 60.0° |
| O16 | C15 | C14 | H6 | 1.1° | 0.0° |
| C17 | O16 | C15 | C14 | 1.1° | 0.0° |
| O16 | C17 | C18 | H2 | 120.0° | 120.0° |
| O16 | C17 | C18 | H3 | 120.0° | 120.0° |
| O16 | C17 | H2 | H3 | 120.0° | 120.0° |
| O16 | C17 | C18 | H7 | 137.0° | 60.0° |
| O16 | C17 | C18 | H8 | 104.4° | 60.0° |
| C11 | C12 | C13 | H5 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C15 | C14 | C13 | H6 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 180.0° | 180.0° |
| C18 | C17 | H2 | H3 | 120.0° | 120.0° |
| C17 | C18 | H7 | H8 | 117.8° | 120.0° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C17 | C18 | C19 | H10 | 60.0° | 60.0° |
| C17 | C18 | C19 | H11 | 60.0° | 60.0° |
| C12 | C13 | C14 | H1 | 180.0° | 179.9° |
| C13 | C12 | C11 | H4 | 179.9° | 179.9° |
| C12 | C13 | C14 | H6 | 179.9° | 179.9° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| H1 | C13 | C12 | H5 | 0.0° | 0.1° |
| H1 | C13 | C14 | H6 | 0.1° | 0.0° |
| H2 | C17 | C18 | H7 | 103.0° | 60.0° |
| H2 | C17 | C18 | H8 | 15.6° | 180.0° |
| H3 | C17 | C18 | H7 | 17.0° | 180.0° |
| H3 | C17 | C18 | H8 | 135.6° | 60.0° |
| H4 | C11 | C12 | H5 | 0.1° | 0.0° |
| H7 | C18 | C19 | H9 | 59.3° | 60.0° |
| H7 | C18 | C19 | H10 | 60.7° | 180.0° |
| H7 | C18 | C19 | H11 | 179.3° | 60.0° |
| H8 | C18 | C19 | H9 | 59.3° | 60.0° |
| H8 | C18 | C19 | H10 | 179.3° | 60.0° |
| H8 | C18 | C19 | H11 | 60.7° | 180.0° |
| H9 | C19 | H10 | H11 | 120.0° | 120.0° |
