A1ITF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.40Å | |
| O | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C5 | sing | 1.54Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C5 | N | sing | 1.47Å | 1.46Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C12 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| N | C6 | sing | 1.35Å | 1.34Å | |
| C14 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| O1 | C6 | doub | 1.22Å | 1.22Å | |
| C6 | C7 | sing | 1.47Å | 1.50Å | |
| N3 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| N4 | C15 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | N5 | sing | 1.38Å | 1.37Å | |
| C7 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | N1 | sing | 1.34Å | 1.36Å | Aromatic |
| N5 | C16 | sing | 1.49Å | 1.47Å | |
| N5 | C19 | sing | 1.49Å | 1.46Å | |
| C9 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C11 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.54Å | 1.52Å | |
| C19 | C18 | sing | 1.54Å | 1.49Å | |
| C11 | N2 | trip | 1.14Å | 1.14Å | |
| F | C18 | sing | 1.40Å | 1.40Å | |
| C18 | C17 | sing | 1.54Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 114.4° | 114.0° |
| O | C | H21 | 109.5° | 109.4° |
| O | C | H22 | 109.5° | 109.5° |
| O | C | H23 | 109.5° | 109.5° |
| O | C1 | C2 | 126.8° | 109.5° |
| O | C1 | C5 | 112.5° | 109.5° |
| O | C1 | H20 | 100.2° | 109.5° |
| C2 | C1 | C5 | 112.0° | 109.4° |
| C1 | C2 | C3 | 110.3° | 109.5° |
| C1 | C2 | H18 | 109.3° | 109.5° |
| C1 | C2 | H19 | 109.3° | 109.4° |
| C2 | C1 | H20 | 99.6° | 109.5° |
| C1 | C5 | N | 107.4° | 108.7° |
| C1 | C5 | H4 | 110.0° | 109.6° |
| C1 | C5 | H5 | 110.0° | 109.9° |
| C5 | C1 | H20 | 99.7° | 109.4° |
| C2 | C3 | C12 | 117.4° | 109.5° |
| C2 | C3 | C4 | 109.9° | 109.3° |
| C2 | C3 | H17 | 106.8° | 109.6° |
| C3 | C2 | H18 | 109.3° | 109.5° |
| C3 | C2 | H19 | 109.3° | 109.5° |
| C5 | N | C4 | 113.0° | 118.7° |
| C5 | N | C6 | 122.4° | 120.6° |
| N | C5 | H4 | 110.0° | 109.5° |
| N | C5 | H5 | 110.0° | 109.6° |
| C14 | C13 | C12 | 116.5° | 118.5° |
| C13 | C14 | N3 | 123.7° | 119.2° |
| C14 | C13 | H8 | 121.8° | 120.7° |
| C13 | C14 | H16 | 118.2° | 120.4° |
| C13 | C12 | C3 | 123.1° | 120.4° |
| C13 | C12 | N4 | 122.4° | 119.2° |
| C12 | C13 | H8 | 121.8° | 120.7° |
| C12 | C3 | C4 | 108.3° | 109.5° |
| C3 | C12 | N4 | 114.4° | 120.4° |
| C12 | C3 | H17 | 107.1° | 109.5° |
| C3 | C4 | N | 109.2° | 108.9° |
| C3 | C4 | H2 | 109.6° | 109.6° |
| C3 | C4 | H3 | 109.5° | 109.6° |
| C4 | C3 | H17 | 106.8° | 109.5° |
| C4 | N | C6 | 124.5° | 120.7° |
| N | C4 | H2 | 109.5° | 109.6° |
| N | C4 | H3 | 109.5° | 109.6° |
| N | C6 | O1 | 122.3° | 120.0° |
| N | C6 | C7 | 120.2° | 120.0° |
| C14 | N3 | C15 | 115.0° | 120.8° |
| N3 | C14 | H16 | 118.1° | 120.4° |
| C12 | N4 | C15 | 116.1° | 120.7° |
| O1 | C6 | C7 | 117.5° | 120.0° |
| C6 | C7 | C10 | 131.8° | 126.5° |
| C6 | C7 | C8 | 121.5° | 126.5° |
| N3 | C15 | N4 | 126.4° | 121.5° |
| N3 | C15 | N5 | 117.4° | 119.3° |
| N4 | C15 | N5 | 116.2° | 119.2° |
| C15 | N5 | C16 | 124.5° | 111.0° |
| C15 | N5 | C19 | 123.4° | 111.1° |
| C10 | C7 | C8 | 106.3° | 107.0° |
| C7 | C10 | C9 | 108.0° | 107.0° |
| C7 | C10 | H7 | 126.0° | 126.4° |
| C7 | C8 | N1 | 108.3° | 108.4° |
| C7 | C8 | H6 | 125.9° | 125.8° |
| C10 | C9 | N1 | 107.7° | 108.3° |
| C10 | C9 | C11 | 129.2° | 125.8° |
| C9 | C10 | H7 | 126.0° | 126.6° |
| C8 | N1 | C9 | 109.7° | 109.2° |
| C8 | N1 | H1 | 125.1° | 125.4° |
| N1 | C8 | H6 | 125.8° | 125.8° |
| C16 | N5 | C19 | 112.0° | 104.2° |
| N5 | C16 | C17 | 103.0° | 104.5° |
| N5 | C16 | H12 | 111.1° | 110.4° |
| N5 | C16 | H13 | 111.1° | 110.5° |
| N5 | C19 | C18 | 103.9° | 104.6° |
| N5 | C19 | H14 | 110.8° | 110.4° |
| N5 | C19 | H15 | 110.9° | 110.5° |
| N1 | C9 | C11 | 123.0° | 125.9° |
| C9 | N1 | H1 | 125.2° | 125.4° |
| C9 | C11 | N2 | 177.0° | 180.0° |
| C16 | C17 | C18 | 103.6° | 105.2° |
| C16 | C17 | H9 | 110.9° | 110.3° |
| C16 | C17 | H10 | 110.9° | 110.3° |
| C17 | C16 | H12 | 111.1° | 110.4° |
| C17 | C16 | H13 | 111.1° | 110.4° |
| C19 | C18 | F | 107.1° | 110.3° |
| C19 | C18 | C17 | 104.9° | 105.1° |
| C19 | C18 | H11 | 111.4° | 110.4° |
| C18 | C19 | H14 | 110.8° | 110.4° |
| C18 | C19 | H15 | 110.8° | 110.4° |
| F | C18 | C17 | 109.2° | 110.3° |
| F | C18 | H11 | 112.8° | 110.3° |
| C18 | C17 | H9 | 110.9° | 110.3° |
| C18 | C17 | H10 | 110.9° | 110.4° |
| C17 | C18 | H11 | 111.1° | 110.3° |
| H2 | C4 | H3 | 109.5° | 109.6° |
| H4 | C5 | H5 | 109.5° | 109.6° |
| H9 | C17 | H10 | 109.5° | 110.3° |
| H12 | C16 | H13 | 109.4° | 110.4° |
| H14 | C19 | H15 | 109.5° | 110.4° |
| H18 | C2 | H19 | 109.4° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
| H21 | C | H23 | 109.4° | 109.5° |
| H22 | C | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 41.0° | 150.0° |
| C | O | C1 | C5 | 103.7° | 90.1° |
| C | O | C1 | H20 | 151.3° | 29.9° |
| O | C | H21 | H22 | 120.0° | 120.0° |
| O | C | H21 | H23 | 120.0° | 120.0° |
| O | C | H22 | H23 | 120.0° | 120.0° |
| O | C1 | C2 | C5 | 144.9° | 120.0° |
| O | C1 | C2 | H20 | 110.5° | 120.1° |
| O | C1 | C5 | H20 | 105.4° | 120.1° |
| O | C1 | C2 | C3 | 160.8° | 178.7° |
| O | C1 | C5 | N | 152.3° | 174.5° |
| O | C1 | C5 | H4 | 32.6° | 54.9° |
| O | C1 | C5 | H5 | 88.0° | 65.6° |
| O | C1 | C2 | H18 | 79.1° | 58.7° |
| O | C1 | C2 | H19 | 40.6° | 61.3° |
| C1 | O | C | H21 | 180.0° | 180.0° |
| C1 | O | C | H22 | 60.0° | 60.0° |
| C1 | O | C | H23 | 60.0° | 60.0° |
| C2 | C1 | C5 | H20 | 104.5° | 120.0° |
| C1 | C2 | C3 | H18 | 120.1° | 120.0° |
| C1 | C2 | C3 | H19 | 120.2° | 120.0° |
| C2 | C1 | C5 | N | 57.6° | 54.5° |
| C1 | C2 | C3 | C12 | 176.8° | 178.7° |
| C1 | C2 | C3 | C4 | 52.4° | 61.4° |
| C2 | C1 | C5 | H4 | 177.3° | 65.1° |
| C2 | C1 | C5 | H5 | 62.1° | 174.4° |
| C1 | C2 | C3 | H17 | 63.0° | 58.6° |
| C1 | C2 | H18 | H19 | 119.6° | 120.0° |
| C5 | C1 | C2 | C3 | 54.3° | 61.3° |
| C1 | C5 | N | H4 | 119.7° | 119.7° |
| C1 | C5 | N | H5 | 119.7° | 120.1° |
| C1 | C5 | N | C4 | 62.9° | 53.4° |
| C1 | C5 | N | C6 | 113.1° | 126.3° |
| C1 | C5 | H4 | H5 | 120.9° | 120.6° |
| C5 | C1 | C2 | H18 | 65.8° | 178.7° |
| C5 | C1 | C2 | H19 | 174.5° | 58.7° |
| C2 | C3 | C12 | C13 | 11.7° | 84.9° |
| C2 | C3 | C12 | C4 | 125.2° | 119.8° |
| C2 | C3 | C12 | H17 | 120.0° | 120.1° |
| C2 | C3 | C4 | H17 | 115.5° | 120.0° |
| C2 | C3 | C4 | N | 56.0° | 54.7° |
| C2 | C3 | C12 | N4 | 172.3° | 95.2° |
| C2 | C3 | C4 | H2 | 64.0° | 65.2° |
| C2 | C3 | C4 | H3 | 176.0° | 174.6° |
| C3 | C2 | H18 | H19 | 119.6° | 120.0° |
| C3 | C2 | C1 | H20 | 50.2° | 58.6° |
| C5 | N | C4 | C3 | 63.2° | 53.6° |
| C5 | N | C4 | C6 | 176.0° | 179.8° |
| C5 | N | C6 | O1 | 4.6° | 173.6° |
| C5 | N | C6 | C7 | 174.3° | 6.5° |
| C5 | N | C4 | H2 | 56.8° | 66.3° |
| C5 | N | C4 | H3 | 176.9° | 173.5° |
| N | C5 | H4 | H5 | 121.0° | 120.2° |
| N | C5 | C1 | H20 | 46.9° | 65.4° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C14 | C13 | C12 | C3 | 175.2° | 180.0° |
| C13 | C14 | N3 | H16 | 180.0° | 180.0° |
| C14 | C13 | C12 | N4 | 0.6° | 0.1° |
| C13 | C14 | N3 | C15 | 0.2° | 0.1° |
| C13 | C12 | C3 | N4 | 176.1° | 179.9° |
| C13 | C12 | C3 | C4 | 113.5° | 35.0° |
| C12 | C13 | C14 | N3 | 0.2° | 0.0° |
| C13 | C12 | N4 | C15 | 0.8° | 0.0° |
| C12 | C13 | C14 | H16 | 179.8° | 180.0° |
| C13 | C12 | C3 | H17 | 131.6° | 155.0° |
| C12 | C3 | C4 | H17 | 115.1° | 120.0° |
| C12 | C3 | C4 | N | 174.5° | 174.7° |
| C3 | C12 | N4 | C15 | 175.3° | 180.0° |
| C12 | C3 | C4 | H2 | 65.5° | 54.8° |
| C12 | C3 | C4 | H3 | 54.6° | 65.5° |
| C3 | C12 | C13 | H8 | 4.8° | 0.1° |
| C12 | C3 | C2 | H18 | 56.7° | 58.7° |
| C12 | C3 | C2 | H19 | 63.0° | 61.3° |
| C3 | C4 | N | H2 | 120.0° | 119.9° |
| C3 | C4 | N | H3 | 119.9° | 119.8° |
| C3 | C4 | N | C6 | 112.8° | 126.1° |
| C4 | C3 | C12 | N4 | 62.6° | 145.0° |
| C3 | C4 | H2 | H3 | 120.1° | 120.3° |
| C4 | C3 | C2 | H18 | 67.7° | 178.6° |
| C4 | C3 | C2 | H19 | 172.6° | 58.6° |
| C4 | N | C6 | O1 | 179.8° | 6.2° |
| C4 | N | C6 | C7 | 1.3° | 173.7° |
| N | C4 | H2 | H3 | 120.1° | 120.2° |
| C4 | N | C5 | H4 | 177.4° | 66.2° |
| C4 | N | C5 | H5 | 56.7° | 173.5° |
| N | C4 | C3 | H17 | 59.5° | 65.3° |
| N | C6 | O1 | C7 | 179.0° | 180.0° |
| N | C6 | C7 | C10 | 39.0° | 28.8° |
| N | C6 | C7 | C8 | 149.6° | 151.2° |
| C6 | N | C4 | H2 | 127.3° | 113.9° |
| C6 | N | C4 | H3 | 7.2° | 6.3° |
| C6 | N | C5 | H4 | 6.6° | 114.0° |
| C6 | N | C5 | H5 | 127.2° | 6.3° |
| C14 | N3 | C15 | N4 | 0.5° | 0.1° |
| C14 | N3 | C15 | N5 | 178.1° | 180.0° |
| N3 | C14 | C13 | H8 | 179.8° | 179.9° |
| C12 | N4 | C15 | N3 | 0.8° | 0.0° |
| C12 | N4 | C15 | N5 | 177.8° | 179.9° |
| N4 | C12 | C13 | H8 | 179.5° | 180.0° |
| N4 | C12 | C3 | H17 | 52.3° | 24.9° |
| O1 | C6 | C7 | C10 | 140.0° | 151.2° |
| O1 | C6 | C7 | C8 | 31.4° | 28.8° |
| C6 | C7 | C10 | C8 | 172.4° | 180.0° |
| C6 | C7 | C10 | C9 | 170.5° | 180.0° |
| C6 | C7 | C8 | N1 | 171.7° | 179.9° |
| C6 | C7 | C8 | H6 | 8.3° | 0.1° |
| C6 | C7 | C10 | H7 | 9.6° | 0.0° |
| N3 | C15 | N4 | N5 | 178.6° | 179.9° |
| N3 | C15 | N5 | C16 | 0.9° | 0.1° |
| N3 | C15 | N5 | C19 | 176.5° | 115.4° |
| C15 | N3 | C14 | H16 | 179.9° | 180.0° |
| N4 | C15 | N5 | C16 | 179.6° | 180.0° |
| N4 | C15 | N5 | C19 | 2.3° | 64.5° |
| C15 | N5 | C16 | C19 | 177.7° | 119.7° |
| C15 | N5 | C16 | C17 | 166.1° | 159.1° |
| C15 | N5 | C19 | C18 | 171.7° | 159.0° |
| C15 | N5 | C16 | H12 | 47.1° | 40.3° |
| C15 | N5 | C16 | H13 | 74.9° | 82.1° |
| C15 | N5 | C19 | H14 | 52.6° | 82.2° |
| C15 | N5 | C19 | H15 | 69.2° | 40.2° |
| C7 | C10 | C9 | H7 | 180.0° | 180.0° |
| C10 | C7 | C8 | N1 | 1.6° | 0.1° |
| C7 | C10 | C9 | N1 | 1.4° | 0.1° |
| C7 | C10 | C9 | C11 | 175.3° | 180.0° |
| C10 | C7 | C8 | H6 | 178.4° | 179.9° |
| C8 | C7 | C10 | C9 | 1.9° | 0.0° |
| C7 | C8 | N1 | H6 | 180.0° | 180.0° |
| C7 | C8 | N1 | C9 | 0.8° | 0.2° |
| C7 | C8 | N1 | H1 | 179.2° | 180.0° |
| C8 | C7 | C10 | H7 | 178.1° | 180.0° |
| C10 | C9 | N1 | C8 | 0.4° | 0.2° |
| C10 | C9 | N1 | C11 | 177.0° | 179.9° |
| C10 | C9 | C11 | N2 | 171.9° | 167.2° |
| C10 | C9 | N1 | H1 | 179.6° | 180.0° |
| C8 | N1 | C9 | H1 | 180.0° | 179.8° |
| C8 | N1 | C9 | C11 | 176.5° | 179.9° |
| N5 | C16 | C17 | H12 | 119.0° | 118.7° |
| N5 | C16 | C17 | H13 | 119.0° | 118.8° |
| C16 | N5 | C19 | C18 | 10.6° | 39.4° |
| N5 | C16 | C17 | C18 | 28.7° | 23.8° |
| N5 | C16 | C17 | H9 | 90.3° | 142.7° |
| N5 | C16 | C17 | H10 | 147.8° | 95.2° |
| N5 | C16 | H12 | H13 | 123.0° | 122.5° |
| C16 | N5 | C19 | H14 | 129.7° | 158.2° |
| C16 | N5 | C19 | H15 | 108.5° | 79.4° |
| C19 | N5 | C16 | C17 | 11.6° | 39.4° |
| N5 | C19 | C18 | H14 | 119.1° | 118.8° |
| N5 | C19 | C18 | H15 | 119.1° | 118.9° |
| N5 | C19 | C18 | F | 87.2° | 142.8° |
| N5 | C19 | C18 | C17 | 28.7° | 23.8° |
| N5 | C19 | C18 | H11 | 149.0° | 95.1° |
| C19 | N5 | C16 | H12 | 130.5° | 79.4° |
| C19 | N5 | C16 | H13 | 107.4° | 158.2° |
| N5 | C19 | H14 | H15 | 122.6° | 122.5° |
| N1 | C9 | C11 | N2 | 4.4° | 13.0° |
| C9 | N1 | C8 | H6 | 179.2° | 179.8° |
| N1 | C9 | C10 | H7 | 178.5° | 179.9° |
| C11 | C9 | N1 | H1 | 3.4° | 0.1° |
| C11 | C9 | C10 | H7 | 4.7° | 0.0° |
| C16 | C17 | C18 | C19 | 36.2° | 0.0° |
| C16 | C17 | C18 | F | 78.4° | 119.0° |
| C16 | C17 | C18 | H9 | 119.1° | 118.9° |
| C16 | C17 | C18 | H10 | 119.1° | 119.0° |
| C16 | C17 | H9 | H10 | 122.7° | 122.1° |
| C16 | C17 | C18 | H11 | 156.6° | 119.0° |
| C17 | C16 | H12 | H13 | 123.0° | 122.4° |
| C19 | C18 | F | C17 | 113.1° | 115.7° |
| C19 | C18 | F | H11 | 122.9° | 122.2° |
| C19 | C18 | C17 | H11 | 120.5° | 119.0° |
| C19 | C18 | C17 | H9 | 82.9° | 118.8° |
| C19 | C18 | C17 | H10 | 155.2° | 119.0° |
| C18 | C19 | H14 | H15 | 122.6° | 122.4° |
| F | C18 | C17 | H11 | 125.0° | 122.1° |
| F | C18 | C17 | H9 | 162.6° | 0.1° |
| F | C18 | C17 | H10 | 40.7° | 122.1° |
| F | C18 | C19 | H14 | 31.9° | 98.5° |
| F | C18 | C19 | H15 | 153.7° | 23.9° |
| C18 | C17 | H9 | H10 | 122.7° | 122.2° |
| C18 | C17 | C16 | H12 | 147.7° | 94.9° |
| C18 | C17 | C16 | H13 | 90.3° | 142.7° |
| C17 | C18 | C19 | H14 | 147.8° | 142.6° |
| C17 | C18 | C19 | H15 | 90.4° | 95.0° |
| H1 | N1 | C8 | H6 | 0.8° | 0.0° |
| H2 | C4 | C3 | H17 | 179.4° | 174.8° |
| H3 | C4 | C3 | H17 | 60.5° | 54.5° |
| H4 | C5 | C1 | H20 | 72.8° | 174.9° |
| H5 | C5 | C1 | H20 | 166.6° | 54.5° |
| H8 | C13 | C14 | H16 | 0.1° | 0.0° |
| H9 | C17 | C18 | H11 | 37.6° | 122.1° |
| H9 | C17 | C16 | H12 | 28.6° | 24.0° |
| H9 | C17 | C16 | H13 | 150.7° | 98.4° |
| H10 | C17 | C18 | H11 | 84.3° | 0.0° |
| H10 | C17 | C16 | H12 | 93.2° | 146.1° |
| H10 | C17 | C16 | H13 | 28.8° | 23.6° |
| H11 | C18 | C19 | H14 | 91.9° | 23.7° |
| H11 | C18 | C19 | H15 | 29.9° | 146.0° |
| H17 | C3 | C2 | H18 | 176.8° | 61.4° |
| H17 | C3 | C2 | H19 | 57.1° | 178.6° |
| H18 | C2 | C1 | H20 | 170.4° | 61.5° |
| H19 | C2 | C1 | H20 | 69.9° | 178.6° |
| H21 | C | H22 | H23 | 119.9° | 120.0° |
