A1I5M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C9 | N4 | sing | 1.47Å | 1.44Å | |
| N1 | C2 | sing | 1.35Å | 1.36Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| N4 | C2 | sing | 1.35Å | 1.34Å | |
| N4 | C5 | sing | 1.47Å | 1.45Å | |
| C7 | O10 | sing | 1.43Å | 1.39Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | O3 | doub | 1.22Å | 1.21Å | |
| O10 | C11 | sing | 1.36Å | 1.39Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| F18 | C17 | sing | 1.40Å | 1.36Å | |
| C14 | C17 | sing | 1.51Å | 1.49Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | F20 | sing | 1.40Å | 1.38Å | |
| C17 | F19 | sing | 1.40Å | 1.37Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | N4 | 109.3° | 108.8° |
| C9 | C8 | C7 | 107.1° | 109.3° |
| C9 | C8 | H8 | 110.0° | 109.5° |
| C9 | C8 | H9 | 110.0° | 109.5° |
| C8 | C9 | H12 | 109.5° | 109.6° |
| C8 | C9 | H13 | 109.5° | 109.6° |
| C9 | N4 | C2 | 119.2° | 120.6° |
| C9 | N4 | C5 | 120.9° | 118.7° |
| N4 | C9 | H12 | 109.5° | 109.6° |
| N4 | C9 | H13 | 109.5° | 109.5° |
| N1 | C2 | N4 | 112.7° | 120.1° |
| N1 | C2 | O3 | 124.6° | 120.0° |
| C2 | N1 | H10 | 120.0° | 120.0° |
| C2 | N1 | H11 | 120.0° | 120.0° |
| C8 | C7 | O10 | 105.5° | 109.5° |
| C8 | C7 | C6 | 107.0° | 109.5° |
| C8 | C7 | H5 | 109.9° | 109.5° |
| C7 | C8 | H8 | 110.1° | 109.5° |
| C7 | C8 | H9 | 110.0° | 109.5° |
| C2 | N4 | C5 | 119.3° | 120.7° |
| N4 | C2 | O3 | 122.7° | 119.9° |
| N4 | C5 | C6 | 110.5° | 108.8° |
| N4 | C5 | H1 | 109.2° | 109.6° |
| N4 | C5 | H2 | 109.2° | 109.7° |
| O10 | C7 | C6 | 112.8° | 109.5° |
| C7 | O10 | C11 | 113.3° | 117.0° |
| O10 | C7 | H5 | 111.6° | 109.5° |
| C7 | C6 | C5 | 105.0° | 109.3° |
| C7 | C6 | H3 | 110.6° | 109.5° |
| C7 | C6 | H4 | 110.6° | 109.5° |
| C6 | C7 | H5 | 109.9° | 109.4° |
| C13 | C12 | C11 | 119.1° | 120.0° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C13 | C12 | H14 | 120.5° | 120.0° |
| C12 | C13 | H15 | 120.2° | 120.0° |
| C12 | C11 | O10 | 124.2° | 120.0° |
| C12 | C11 | C16 | 121.0° | 119.9° |
| C11 | C12 | H14 | 120.4° | 120.1° |
| O10 | C11 | C16 | 114.7° | 120.1° |
| C6 | C5 | H1 | 109.2° | 109.6° |
| C6 | C5 | H2 | 109.2° | 109.6° |
| C5 | C6 | H3 | 110.6° | 109.5° |
| C5 | C6 | H4 | 110.6° | 109.5° |
| C13 | C14 | C17 | 123.8° | 119.9° |
| C13 | C14 | C15 | 120.5° | 120.2° |
| C14 | C13 | H15 | 120.1° | 120.0° |
| C11 | C16 | C15 | 119.8° | 119.9° |
| C11 | C16 | H7 | 120.1° | 120.0° |
| F18 | C17 | C14 | 114.9° | 109.5° |
| F18 | C17 | F20 | 107.6° | 109.5° |
| F18 | C17 | F19 | 104.4° | 109.5° |
| C17 | C14 | C15 | 115.8° | 119.9° |
| C14 | C17 | F20 | 108.4° | 109.5° |
| C14 | C17 | F19 | 113.4° | 109.5° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | H6 | 120.1° | 120.0° |
| C16 | C15 | H6 | 120.0° | 120.0° |
| C15 | C16 | H7 | 120.1° | 120.0° |
| F20 | C17 | F19 | 107.7° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.7° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | N1 | H11 | 120.0° | 120.0° |
| H12 | C9 | H13 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | N4 | H12 | 120.0° | 119.8° |
| C8 | C9 | N4 | H13 | 120.0° | 119.8° |
| C9 | C8 | C7 | H8 | 119.6° | 120.0° |
| C9 | C8 | C7 | H9 | 119.6° | 120.0° |
| C8 | C9 | N4 | C2 | 126.7° | 126.4° |
| C8 | C9 | N4 | C5 | 44.4° | 53.6° |
| C9 | C8 | C7 | O10 | 168.7° | 178.6° |
| C9 | C8 | C7 | C6 | 71.0° | 61.4° |
| C9 | C8 | C7 | H5 | 48.3° | 58.6° |
| C9 | C8 | H8 | H9 | 121.1° | 120.1° |
| C8 | C9 | H12 | H13 | 120.1° | 120.4° |
| C9 | N4 | C2 | N1 | 45.7° | 5.4° |
| N4 | C9 | C8 | C7 | 54.2° | 54.6° |
| C9 | N4 | C2 | C5 | 171.2° | 179.9° |
| C9 | N4 | C2 | O3 | 133.6° | 174.4° |
| C9 | N4 | C5 | C6 | 45.5° | 53.6° |
| C9 | N4 | C5 | H1 | 165.6° | 66.2° |
| C9 | N4 | C5 | H2 | 74.7° | 173.4° |
| N4 | C9 | C8 | H8 | 173.8° | 65.3° |
| N4 | C9 | C8 | H9 | 65.4° | 174.6° |
| N4 | C9 | H12 | H13 | 120.1° | 120.3° |
| N1 | C2 | N4 | O3 | 179.4° | 179.8° |
| N1 | C2 | N4 | C5 | 143.1° | 174.7° |
| C2 | N1 | H10 | H11 | 180.0° | 180.0° |
| C8 | C7 | O10 | C6 | 116.4° | 120.0° |
| C8 | C7 | O10 | H5 | 119.3° | 120.0° |
| C8 | C7 | C6 | H5 | 119.3° | 120.0° |
| C8 | C7 | O10 | C11 | 178.1° | 83.9° |
| C8 | C7 | C6 | C5 | 70.2° | 61.4° |
| C8 | C7 | C6 | H3 | 170.5° | 58.6° |
| C8 | C7 | C6 | H4 | 49.1° | 178.6° |
| C7 | C8 | H8 | H9 | 121.1° | 120.0° |
| C7 | C8 | C9 | H12 | 174.2° | 174.4° |
| C7 | C8 | C9 | H13 | 65.8° | 65.1° |
| C2 | N4 | C5 | C6 | 125.5° | 126.4° |
| C2 | N4 | C5 | H1 | 5.4° | 113.9° |
| C2 | N4 | C5 | H2 | 114.3° | 6.5° |
| N4 | C2 | N1 | H10 | 179.4° | 175.3° |
| N4 | C2 | N1 | H11 | 0.6° | 4.7° |
| C2 | N4 | C9 | H12 | 6.7° | 6.5° |
| C2 | N4 | C9 | H13 | 113.4° | 113.9° |
| N4 | C5 | C6 | C7 | 55.0° | 54.6° |
| C5 | N4 | C2 | O3 | 37.5° | 5.6° |
| N4 | C5 | C6 | H1 | 120.1° | 119.7° |
| N4 | C5 | C6 | H2 | 120.1° | 119.9° |
| N4 | C5 | H1 | H2 | 119.5° | 120.4° |
| N4 | C5 | C6 | H3 | 174.2° | 65.4° |
| N4 | C5 | C6 | H4 | 64.3° | 174.6° |
| C5 | N4 | C9 | H12 | 164.3° | 173.4° |
| C5 | N4 | C9 | H13 | 75.6° | 66.2° |
| O10 | C7 | C6 | H5 | 125.2° | 120.0° |
| C7 | O10 | C11 | C12 | 66.3° | 4.4° |
| O10 | C7 | C6 | C5 | 174.3° | 178.6° |
| C7 | O10 | C11 | C16 | 115.3° | 175.6° |
| O10 | C7 | C6 | H3 | 55.0° | 61.4° |
| O10 | C7 | C6 | H4 | 66.4° | 58.6° |
| O10 | C7 | C8 | H8 | 49.1° | 61.4° |
| O10 | C7 | C8 | H9 | 71.7° | 58.6° |
| C6 | C7 | O10 | C11 | 61.7° | 156.0° |
| C7 | C6 | C5 | H3 | 119.3° | 120.0° |
| C7 | C6 | C5 | H4 | 119.3° | 120.0° |
| C7 | C6 | C5 | H1 | 175.1° | 65.1° |
| C7 | C6 | C5 | H2 | 65.2° | 174.5° |
| C7 | C6 | H3 | H4 | 122.1° | 120.1° |
| C6 | C7 | C8 | H8 | 169.4° | 58.6° |
| C6 | C7 | C8 | H9 | 48.6° | 178.6° |
| C13 | C12 | C11 | H14 | 180.0° | 179.4° |
| C13 | C12 | C11 | O10 | 177.7° | 179.7° |
| C12 | C13 | C14 | H15 | 180.0° | 179.4° |
| C13 | C12 | C11 | C16 | 0.7° | 0.3° |
| C12 | C13 | C14 | C17 | 179.8° | 179.7° |
| C12 | C13 | C14 | C15 | 0.2° | 0.6° |
| C12 | C11 | O10 | C16 | 178.4° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.6° |
| C12 | C11 | C16 | C15 | 0.2° | 0.0° |
| C12 | C11 | C16 | H7 | 179.8° | 179.9° |
| C11 | C12 | C13 | H15 | 179.4° | 180.0° |
| O3 | C2 | N1 | H10 | 0.0° | 4.9° |
| O3 | C2 | N1 | H11 | 180.0° | 175.1° |
| O10 | C11 | C16 | C15 | 178.3° | 180.0° |
| C11 | O10 | C7 | H5 | 62.6° | 36.1° |
| O10 | C11 | C16 | H7 | 1.7° | 0.1° |
| O10 | C11 | C12 | H14 | 2.4° | 0.3° |
| C6 | C5 | H1 | H2 | 119.5° | 120.3° |
| C5 | C6 | H3 | H4 | 122.1° | 120.1° |
| C5 | C6 | C7 | H5 | 49.1° | 58.7° |
| C13 | C14 | C17 | F18 | 13.3° | 29.7° |
| C13 | C14 | C17 | C15 | 179.6° | 179.7° |
| C13 | C14 | C15 | C16 | 0.3° | 0.3° |
| C13 | C14 | C17 | F20 | 107.1° | 90.3° |
| C13 | C14 | C17 | F19 | 133.3° | 149.7° |
| C13 | C14 | C15 | H6 | 179.7° | 179.8° |
| C14 | C13 | C12 | H14 | 179.3° | 180.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.0° |
| C11 | C16 | C15 | H7 | 180.0° | 179.9° |
| C11 | C16 | C15 | H6 | 179.7° | 180.0° |
| C16 | C11 | C12 | H14 | 179.3° | 179.7° |
| F18 | C17 | C14 | F20 | 120.4° | 120.0° |
| F18 | C17 | C14 | F19 | 120.1° | 120.0° |
| F18 | C17 | C14 | C15 | 167.1° | 150.0° |
| F18 | C17 | F20 | F19 | 112.1° | 120.0° |
| C17 | C14 | C15 | C16 | 179.4° | 180.0° |
| C14 | C17 | F20 | F19 | 123.1° | 120.0° |
| C17 | C14 | C15 | H6 | 0.6° | 0.0° |
| C17 | C14 | C13 | H15 | 0.2° | 0.3° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C15 | C14 | C17 | F20 | 72.5° | 90.0° |
| C15 | C14 | C17 | F19 | 47.0° | 30.0° |
| C14 | C15 | C16 | H7 | 179.7° | 179.9° |
| C15 | C14 | C13 | H15 | 179.8° | 180.0° |
| H1 | C5 | C6 | H3 | 65.6° | 174.9° |
| H1 | C5 | C6 | H4 | 55.8° | 54.9° |
| H2 | C5 | C6 | H3 | 54.1° | 54.5° |
| H2 | C5 | C6 | H4 | 175.5° | 65.5° |
| H3 | C6 | C7 | H5 | 70.2° | 178.6° |
| H4 | C6 | C7 | H5 | 168.4° | 61.3° |
| H5 | C7 | C8 | H8 | 71.3° | 178.6° |
| H5 | C7 | C8 | H9 | 167.9° | 61.4° |
| H6 | C15 | C16 | H7 | 0.3° | 0.0° |
| H8 | C8 | C9 | H12 | 66.2° | 54.4° |
| H8 | C8 | C9 | H13 | 53.9° | 174.9° |
| H9 | C8 | C9 | H12 | 54.6° | 65.6° |
| H9 | C8 | C9 | H13 | 174.6° | 54.8° |
| H14 | C12 | C13 | H15 | 0.7° | 0.5° |
