A1ITN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.34Å | |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| N2 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C7 | sing | 1.47Å | 1.47Å | |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| N2 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.47Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C15 | sing | 1.43Å | 1.45Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | C17 | sing | 1.53Å | 1.51Å | |
| C14 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C20 | sing | 1.32Å | 1.33Å | Aromatic |
| C20 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C10 | sing | 1.46Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.53Å | 1.52Å | |
| C11 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C19 | H25 | sing | 1.08Å | 1.08Å | |
| C20 | H26 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 123.2° | 120.9° |
| N1 | C1 | N6 | 118.0° | 120.8° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | C2 | C3 | 116.3° | 118.6° |
| C2 | C1 | N6 | 118.8° | 118.3° |
| C1 | C2 | C10 | 138.4° | 135.0° |
| C2 | C3 | N2 | 106.3° | 106.8° |
| C2 | C3 | N5 | 125.3° | 118.6° |
| C3 | C2 | C10 | 105.3° | 106.5° |
| C3 | N2 | C4 | 133.8° | 125.2° |
| C3 | N2 | N4 | 111.0° | 109.5° |
| N2 | C3 | N5 | 128.3° | 134.5° |
| N2 | C4 | C5 | 112.6° | 109.5° |
| C4 | N2 | N4 | 115.3° | 125.3° |
| N2 | C4 | C9 | 113.1° | 109.5° |
| N2 | C4 | H3 | 106.7° | 109.6° |
| C4 | C5 | C6 | 110.4° | 109.2° |
| C5 | C4 | C9 | 111.4° | 109.1° |
| C5 | C4 | H3 | 106.2° | 109.5° |
| C4 | C5 | H5 | 109.2° | 109.5° |
| C4 | C5 | H4 | 109.3° | 109.5° |
| C5 | C6 | N3 | 110.9° | 109.6° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C6 | C5 | H4 | 109.2° | 109.5° |
| C5 | C6 | H7 | 109.1° | 109.4° |
| C5 | C6 | H6 | 109.1° | 109.5° |
| C6 | N3 | C7 | 110.4° | 111.0° |
| C6 | N3 | C8 | 110.5° | 111.2° |
| N3 | C6 | H7 | 109.2° | 109.5° |
| N3 | C6 | H6 | 109.1° | 109.5° |
| C7 | N3 | C8 | 110.3° | 111.0° |
| N3 | C7 | H8 | 109.5° | 109.5° |
| N3 | C7 | H9 | 109.5° | 109.4° |
| N3 | C7 | H10 | 109.5° | 109.5° |
| N3 | C8 | C9 | 111.2° | 109.5° |
| N3 | C8 | H12 | 109.0° | 109.5° |
| N3 | C8 | H11 | 109.0° | 109.5° |
| C8 | C9 | C4 | 110.4° | 109.3° |
| C9 | C8 | H12 | 109.0° | 109.4° |
| C9 | C8 | H11 | 109.0° | 109.4° |
| C8 | C9 | H14 | 109.2° | 109.5° |
| C8 | C9 | H13 | 109.2° | 109.5° |
| N2 | N4 | C10 | 106.2° | 109.9° |
| N4 | C10 | C11 | 118.2° | 126.3° |
| N4 | C10 | C2 | 111.1° | 107.4° |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C11 | C10 | C2 | 130.6° | 126.3° |
| C10 | C11 | C19 | 120.9° | 120.1° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C12 | C11 | C19 | 118.8° | 119.9° |
| C11 | C12 | H15 | 119.7° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H16 | 120.0° | 120.0° |
| C13 | C12 | H15 | 119.7° | 120.0° |
| C13 | C14 | O1 | 118.3° | 119.9° |
| C13 | C14 | C18 | 119.8° | 120.2° |
| C14 | C13 | H16 | 120.0° | 119.9° |
| C14 | O1 | C15 | 119.9° | 117.0° |
| O1 | C14 | C18 | 121.9° | 119.9° |
| O1 | C15 | C16 | 110.0° | 109.4° |
| O1 | C15 | C17 | 107.4° | 109.5° |
| O1 | C15 | H17 | 109.4° | 109.5° |
| C16 | C15 | C17 | 112.6° | 109.5° |
| C16 | C15 | H17 | 108.6° | 109.4° |
| C15 | C16 | H19 | 109.5° | 109.5° |
| C15 | C16 | H20 | 109.5° | 109.5° |
| C15 | C16 | H18 | 109.4° | 109.5° |
| C17 | C15 | H17 | 108.7° | 109.5° |
| C15 | C17 | H22 | 109.5° | 109.5° |
| C15 | C17 | H21 | 109.4° | 109.5° |
| C15 | C17 | H23 | 109.4° | 109.5° |
| C14 | C18 | C19 | 120.0° | 120.1° |
| C14 | C18 | H24 | 120.0° | 120.0° |
| C18 | C19 | C11 | 120.7° | 119.9° |
| C19 | C18 | H24 | 120.0° | 119.9° |
| C18 | C19 | H25 | 119.7° | 120.0° |
| C3 | N5 | C20 | 112.3° | 120.7° |
| N5 | C20 | N6 | 129.0° | 122.7° |
| N5 | C20 | H26 | 115.5° | 118.7° |
| C20 | N6 | C1 | 118.2° | 121.1° |
| N6 | C20 | H26 | 115.5° | 118.7° |
| C9 | C4 | H3 | 106.3° | 109.6° |
| C4 | C9 | H14 | 109.3° | 109.5° |
| C4 | C9 | H13 | 109.2° | 109.6° |
| C11 | C19 | H25 | 119.7° | 120.1° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H19 | C16 | H18 | 109.5° | 109.5° |
| H20 | C16 | H18 | 109.5° | 109.4° |
| H22 | C17 | H21 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| H21 | C17 | H23 | 109.5° | 109.5° |
| H5 | C5 | H4 | 109.5° | 109.5° |
| H7 | C6 | H6 | 109.4° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.4° | 109.4° |
| H12 | C8 | H11 | 109.5° | 109.5° |
| H14 | C9 | H13 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | N6 | 180.0° | 179.8° |
| N1 | C1 | C2 | C3 | 179.9° | 179.7° |
| N1 | C1 | N6 | C20 | 179.9° | 179.7° |
| N1 | C1 | C2 | C10 | 1.1° | 0.2° |
| C1 | N1 | H1 | H2 | 120.0° | 179.9° |
| C1 | C2 | C3 | C10 | 179.3° | 180.0° |
| C1 | C2 | C3 | N2 | 179.9° | 180.0° |
| C1 | C2 | C10 | N4 | 179.4° | 180.0° |
| C1 | C2 | C10 | C11 | 2.6° | 0.0° |
| C1 | C2 | C3 | N5 | 0.0° | 0.1° |
| C2 | C1 | N6 | C20 | 0.0° | 0.1° |
| C2 | C1 | N1 | H1 | 180.0° | 13.2° |
| C2 | C1 | N1 | H2 | 60.1° | 166.8° |
| C2 | C3 | N2 | N5 | 179.9° | 179.9° |
| C2 | C3 | N2 | C4 | 179.9° | 180.0° |
| C2 | C3 | N2 | N4 | 0.5° | 0.0° |
| C3 | C2 | C10 | N4 | 1.6° | 0.0° |
| C3 | C2 | C10 | C11 | 178.4° | 180.0° |
| C2 | C3 | N5 | C20 | 0.0° | 0.1° |
| C3 | C2 | C1 | N6 | 0.0° | 0.1° |
| C3 | N2 | C4 | N4 | 179.4° | 179.9° |
| C3 | N2 | C4 | C5 | 88.2° | 120.0° |
| C3 | N2 | N4 | C10 | 1.4° | 0.0° |
| N2 | C3 | N5 | C20 | 179.9° | 179.9° |
| N2 | C3 | C2 | C10 | 0.6° | 0.0° |
| C3 | N2 | C4 | C9 | 39.2° | 120.4° |
| C3 | N2 | C4 | H3 | 155.7° | 0.1° |
| N2 | C4 | C5 | C9 | 128.2° | 119.9° |
| N2 | C4 | C5 | H3 | 116.5° | 120.2° |
| N2 | C4 | C5 | C6 | 176.3° | 62.2° |
| N2 | C4 | C9 | C8 | 176.3° | 62.2° |
| C4 | N2 | N4 | C10 | 179.0° | 180.0° |
| C4 | N2 | C3 | N5 | 0.2° | 0.1° |
| N2 | C4 | C9 | H3 | 116.8° | 120.3° |
| N2 | C4 | C5 | H5 | 63.5° | 177.8° |
| N2 | C4 | C5 | H4 | 56.2° | 57.7° |
| N2 | C4 | C9 | H14 | 56.2° | 57.7° |
| N2 | C4 | C9 | H13 | 63.6° | 177.8° |
| C4 | C5 | C6 | H5 | 120.1° | 119.9° |
| C4 | C5 | C6 | H4 | 120.2° | 119.9° |
| C4 | C5 | C6 | N3 | 10.3° | 59.2° |
| C5 | C4 | C9 | C8 | 55.8° | 57.7° |
| C5 | C4 | N2 | N4 | 92.4° | 60.0° |
| C5 | C4 | C9 | H3 | 115.3° | 119.9° |
| C4 | C5 | H5 | H4 | 119.6° | 120.1° |
| C4 | C5 | C6 | H7 | 130.5° | 179.2° |
| C4 | C5 | C6 | H6 | 110.0° | 60.9° |
| C5 | C4 | C9 | H14 | 175.9° | 177.6° |
| C5 | C4 | C9 | H13 | 64.3° | 62.3° |
| C5 | C6 | N3 | H7 | 120.2° | 120.0° |
| C5 | C6 | N3 | H6 | 120.2° | 120.0° |
| C5 | C6 | N3 | C7 | 173.3° | 174.1° |
| C5 | C6 | N3 | C8 | 64.5° | 61.7° |
| C6 | C5 | C4 | C9 | 48.1° | 57.7° |
| C6 | C5 | C4 | H3 | 67.2° | 177.6° |
| C6 | C5 | H5 | H4 | 119.6° | 120.1° |
| C5 | C6 | H7 | H6 | 119.3° | 119.9° |
| C6 | N3 | C7 | C8 | 122.4° | 124.2° |
| C6 | N3 | C8 | C9 | 56.4° | 61.7° |
| N3 | C6 | C5 | H5 | 109.9° | 60.8° |
| N3 | C6 | C5 | H4 | 130.4° | 179.1° |
| N3 | C6 | H7 | H6 | 119.4° | 120.0° |
| C6 | N3 | C7 | H8 | 180.0° | 60.0° |
| C6 | N3 | C7 | H9 | 60.0° | 180.0° |
| C6 | N3 | C7 | H10 | 60.0° | 60.0° |
| C6 | N3 | C8 | H12 | 176.7° | 58.3° |
| C6 | N3 | C8 | H11 | 63.9° | 178.3° |
| C7 | N3 | C8 | C9 | 178.7° | 174.2° |
| C7 | N3 | C6 | H7 | 53.1° | 54.1° |
| C7 | N3 | C6 | H6 | 66.5° | 65.8° |
| N3 | C7 | H8 | H9 | 120.0° | 120.0° |
| N3 | C7 | H8 | H10 | 120.0° | 120.1° |
| N3 | C7 | H9 | H10 | 120.0° | 120.0° |
| C7 | N3 | C8 | H12 | 61.0° | 65.8° |
| C7 | N3 | C8 | H11 | 58.4° | 54.2° |
| N3 | C8 | C9 | H12 | 120.2° | 120.0° |
| N3 | C8 | C9 | H11 | 120.3° | 120.0° |
| N3 | C8 | C9 | C4 | 3.5° | 59.2° |
| C8 | N3 | C6 | H7 | 175.3° | 178.2° |
| C8 | N3 | C6 | H6 | 55.8° | 58.3° |
| C8 | N3 | C7 | H8 | 57.6° | 64.2° |
| C8 | N3 | C7 | H9 | 177.6° | 55.8° |
| C8 | N3 | C7 | H10 | 62.4° | 175.8° |
| N3 | C8 | H12 | H11 | 119.2° | 120.0° |
| N3 | C8 | C9 | H14 | 123.6° | 179.2° |
| N3 | C8 | C9 | H13 | 116.6° | 60.8° |
| C8 | C9 | C4 | H14 | 120.1° | 119.9° |
| C8 | C9 | C4 | H13 | 120.1° | 120.0° |
| C8 | C9 | C4 | H3 | 59.5° | 177.5° |
| C9 | C8 | H12 | H11 | 119.2° | 119.9° |
| C8 | C9 | H14 | H13 | 119.5° | 120.1° |
| N2 | N4 | C10 | C11 | 179.1° | 180.0° |
| N4 | N2 | C3 | N5 | 179.7° | 179.9° |
| N2 | N4 | C10 | C2 | 1.8° | 0.0° |
| N4 | N2 | C4 | C9 | 140.3° | 59.7° |
| N4 | N2 | C4 | H3 | 23.8° | 179.9° |
| N4 | C10 | C11 | C2 | 176.7° | 180.0° |
| N4 | C10 | C11 | C12 | 37.8° | 135.8° |
| N4 | C10 | C11 | C19 | 140.5° | 43.9° |
| C10 | C11 | C12 | C19 | 178.4° | 179.6° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C19 | C18 | 179.8° | 179.7° |
| C10 | C11 | C19 | H25 | 0.2° | 0.1° |
| C10 | C11 | C12 | H15 | 0.1° | 0.1° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.1° |
| C12 | C11 | C19 | C18 | 1.4° | 0.6° |
| C12 | C11 | C10 | C2 | 138.8° | 44.2° |
| C11 | C12 | C13 | H16 | 179.2° | 180.0° |
| C12 | C11 | C19 | H25 | 178.6° | 179.7° |
| C12 | C13 | C14 | H16 | 180.0° | 179.9° |
| C12 | C13 | C14 | O1 | 180.0° | 180.0° |
| C12 | C13 | C14 | C18 | 0.0° | 0.1° |
| C13 | C12 | C11 | C19 | 1.5° | 0.4° |
| C13 | C14 | O1 | C18 | 180.0° | 180.0° |
| C13 | C14 | O1 | C15 | 167.0° | 3.8° |
| C13 | C14 | C18 | C19 | 0.1° | 0.3° |
| C13 | C14 | C18 | H24 | 179.9° | 179.9° |
| C14 | C13 | C12 | H15 | 179.2° | 180.0° |
| C14 | O1 | C15 | C16 | 92.8° | 156.2° |
| C14 | O1 | C15 | C17 | 144.3° | 83.9° |
| O1 | C14 | C18 | C19 | 179.9° | 179.7° |
| O1 | C14 | C13 | H16 | 0.0° | 0.1° |
| C14 | O1 | C15 | H17 | 26.5° | 36.2° |
| O1 | C14 | C18 | H24 | 0.1° | 0.1° |
| O1 | C15 | C16 | C17 | 119.8° | 120.0° |
| O1 | C15 | C16 | H17 | 119.8° | 120.0° |
| O1 | C15 | C17 | H17 | 118.3° | 120.0° |
| C15 | O1 | C14 | C18 | 13.0° | 176.2° |
| O1 | C15 | C16 | H19 | 180.0° | 60.0° |
| O1 | C15 | C16 | H20 | 60.0° | 180.0° |
| O1 | C15 | C16 | H18 | 60.0° | 60.0° |
| O1 | C15 | C17 | H22 | 180.0° | 60.0° |
| O1 | C15 | C17 | H21 | 60.0° | 60.0° |
| O1 | C15 | C17 | H23 | 60.0° | 180.0° |
| C16 | C15 | C17 | H17 | 120.4° | 120.0° |
| C15 | C16 | H19 | H20 | 120.0° | 120.0° |
| C15 | C16 | H19 | H18 | 120.0° | 120.1° |
| C15 | C16 | H20 | H18 | 120.0° | 120.0° |
| C16 | C15 | C17 | H22 | 58.7° | 60.0° |
| C16 | C15 | C17 | H21 | 61.3° | 180.0° |
| C16 | C15 | C17 | H23 | 178.7° | 60.0° |
| C17 | C15 | C16 | H19 | 60.2° | 60.0° |
| C17 | C15 | C16 | H20 | 179.8° | 60.0° |
| C17 | C15 | C16 | H18 | 59.8° | 180.0° |
| C15 | C17 | H22 | H21 | 120.0° | 120.0° |
| C15 | C17 | H22 | H23 | 120.0° | 120.0° |
| C15 | C17 | H21 | H23 | 119.9° | 120.0° |
| C14 | C18 | C19 | H24 | 180.0° | 179.8° |
| C14 | C18 | C19 | C11 | 0.6° | 0.6° |
| C18 | C14 | C13 | H16 | 180.0° | 180.0° |
| C14 | C18 | C19 | H25 | 179.4° | 179.8° |
| C18 | C19 | C11 | H25 | 180.0° | 179.6° |
| C3 | N5 | C20 | N6 | 0.1° | 0.1° |
| N5 | C3 | C2 | C10 | 179.3° | 180.0° |
| C3 | N5 | C20 | H26 | 179.9° | 180.0° |
| N5 | C20 | N6 | H26 | 180.0° | 180.0° |
| N5 | C20 | N6 | C1 | 0.0° | 0.1° |
| N6 | C1 | C2 | C10 | 178.9° | 180.0° |
| C1 | N6 | C20 | H26 | 179.9° | 179.9° |
| N6 | C1 | N1 | H1 | 0.0° | 166.6° |
| N6 | C1 | N1 | H2 | 120.0° | 13.3° |
| C2 | C10 | C11 | C19 | 42.8° | 136.1° |
| C9 | C4 | C5 | H5 | 168.2° | 62.3° |
| C9 | C4 | C5 | H4 | 72.0° | 177.6° |
| C4 | C9 | C8 | H12 | 116.8° | 60.8° |
| C4 | C9 | C8 | H11 | 123.8° | 179.2° |
| C4 | C9 | H14 | H13 | 119.6° | 120.1° |
| C11 | C19 | C18 | H24 | 179.4° | 179.6° |
| C19 | C11 | C12 | H15 | 178.5° | 179.7° |
| H16 | C13 | C12 | H15 | 0.8° | 0.1° |
| H17 | C15 | C16 | H19 | 60.2° | 180.0° |
| H17 | C15 | C16 | H20 | 59.8° | 60.0° |
| H17 | C15 | C16 | H18 | 179.8° | 59.9° |
| H17 | C15 | C17 | H22 | 61.7° | 179.9° |
| H17 | C15 | C17 | H21 | 178.3° | 60.0° |
| H17 | C15 | C17 | H23 | 58.3° | 60.0° |
| H19 | C16 | H20 | H18 | 120.0° | 120.0° |
| H22 | C17 | H21 | H23 | 120.1° | 120.0° |
| H24 | C18 | C19 | H25 | 0.7° | 0.0° |
| H3 | C4 | C5 | H5 | 52.9° | 57.6° |
| H3 | C4 | C5 | H4 | 172.7° | 62.5° |
| H3 | C4 | C9 | H14 | 60.6° | 62.5° |
| H3 | C4 | C9 | H13 | 179.6° | 57.6° |
| H5 | C5 | C6 | H7 | 10.4° | 59.3° |
| H5 | C5 | C6 | H6 | 129.9° | 179.2° |
| H4 | C5 | C6 | H7 | 109.4° | 60.8° |
| H4 | C5 | C6 | H6 | 10.2° | 59.1° |
| H8 | C7 | H9 | H10 | 120.0° | 120.0° |
| H12 | C8 | C9 | H14 | 3.4° | 59.1° |
| H12 | C8 | C9 | H13 | 123.1° | 179.2° |
| H11 | C8 | C9 | H14 | 116.1° | 60.8° |
| H11 | C8 | C9 | H13 | 3.6° | 59.2° |
