A1ITB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N7 | sing | 1.46Å | 1.46Å | |
| C18 | N7 | sing | 1.36Å | 1.36Å | Aromatic |
| C18 | N6 | doub | 1.30Å | 1.31Å | Aromatic |
| N7 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| F1 | C5 | sing | 1.40Å | 1.33Å | |
| N6 | C17 | sing | 1.35Å | 1.39Å | Aromatic |
| C12 | C10 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.48Å | |
| C16 | C17 | doub | 1.41Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| F2 | C5 | sing | 1.40Å | 1.34Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | N | sing | 1.46Å | 1.45Å | |
| C5 | F | sing | 1.40Å | 1.34Å | |
| C17 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C15 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C3 | sing | 1.36Å | 1.34Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | C8 | sing | 1.48Å | 1.49Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N4 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | N2 | sing | 1.41Å | 1.38Å | |
| C6 | N2 | sing | 1.38Å | 1.39Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C7 | C20 | sing | 1.48Å | 1.51Å | |
| C20 | N8 | sing | 1.35Å | 1.33Å | |
| C20 | O | doub | 1.22Å | 1.23Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å | |
| N8 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N7 | C18 | 127.8° | 126.4° |
| C19 | N7 | C16 | 126.0° | 126.4° |
| N7 | C19 | H9 | 109.5° | 109.5° |
| N7 | C19 | H10 | 109.5° | 109.5° |
| N7 | C19 | H11 | 109.5° | 109.5° |
| N7 | C18 | N6 | 114.3° | 110.1° |
| C18 | N7 | C16 | 106.2° | 107.2° |
| N7 | C18 | H14 | 122.8° | 125.0° |
| C18 | N6 | C17 | 103.6° | 109.7° |
| N6 | C18 | H14 | 122.8° | 124.9° |
| N7 | C16 | C17 | 105.2° | 105.9° |
| N7 | C16 | C15 | 133.4° | 135.0° |
| F1 | C5 | F2 | 106.1° | 109.4° |
| F1 | C5 | C4 | 113.2° | 109.5° |
| F1 | C5 | F | 106.8° | 109.5° |
| N6 | C17 | C16 | 110.6° | 107.2° |
| N6 | C17 | C13 | 132.7° | 134.7° |
| C10 | C12 | C11 | 60.6° | 60.0° |
| C12 | C10 | C11 | 58.8° | 60.0° |
| C12 | C10 | C9 | 119.7° | 117.5° |
| C12 | C10 | H2 | 116.2° | 117.5° |
| C10 | C12 | H5 | 119.9° | 117.5° |
| C10 | C12 | H6 | 119.9° | 117.6° |
| C12 | C11 | C10 | 60.6° | 60.0° |
| C12 | C11 | H3 | 119.9° | 117.5° |
| C12 | C11 | H4 | 119.9° | 117.5° |
| C11 | C12 | H5 | 119.9° | 117.5° |
| C11 | C12 | H6 | 119.9° | 117.5° |
| C17 | C16 | C15 | 121.4° | 119.2° |
| C16 | C17 | C13 | 116.7° | 118.1° |
| C16 | C15 | N5 | 121.8° | 120.7° |
| C16 | C15 | H8 | 119.1° | 119.6° |
| F2 | C5 | C4 | 112.5° | 109.5° |
| F2 | C5 | F | 106.0° | 109.5° |
| C5 | C4 | N | 110.7° | 109.5° |
| C4 | C5 | F | 111.8° | 109.5° |
| C5 | C4 | H16 | 109.2° | 109.4° |
| C5 | C4 | H17 | 109.2° | 109.5° |
| C4 | N | C3 | 127.9° | 126.0° |
| C4 | N | N1 | 120.3° | 126.1° |
| N | C4 | H16 | 109.2° | 109.4° |
| N | C4 | H17 | 109.2° | 109.5° |
| C17 | C13 | C8 | 118.8° | 120.8° |
| C17 | C13 | C14 | 117.8° | 118.5° |
| C11 | C10 | C9 | 117.5° | 117.5° |
| C11 | C10 | H2 | 116.2° | 117.5° |
| C10 | C11 | H3 | 119.9° | 117.5° |
| C10 | C11 | H4 | 119.9° | 117.5° |
| C10 | C9 | N4 | 114.7° | 119.9° |
| C10 | C9 | C8 | 126.5° | 119.9° |
| C9 | C10 | H2 | 116.2° | 115.5° |
| C15 | N5 | C14 | 117.9° | 122.5° |
| N5 | C15 | H8 | 119.1° | 119.7° |
| C3 | N | N1 | 111.9° | 107.9° |
| N | C3 | C2 | 106.9° | 107.6° |
| N | C3 | H1 | 126.5° | 126.2° |
| N | N1 | C1 | 105.4° | 108.3° |
| C3 | C2 | C1 | 104.8° | 107.8° |
| C3 | C2 | N2 | 131.2° | 126.1° |
| C2 | C3 | H1 | 126.5° | 126.2° |
| N4 | C9 | C8 | 118.8° | 120.2° |
| C9 | N4 | C6 | 118.8° | 120.1° |
| C9 | C8 | C13 | 126.7° | 120.0° |
| C9 | C8 | N3 | 121.4° | 120.1° |
| C8 | C13 | C14 | 123.2° | 120.7° |
| C13 | C8 | N3 | 111.8° | 119.9° |
| C13 | C14 | N5 | 124.3° | 121.1° |
| C13 | C14 | H7 | 117.8° | 119.4° |
| N4 | C6 | N2 | 118.0° | 120.0° |
| N4 | C6 | C7 | 122.0° | 119.9° |
| C8 | N3 | C7 | 117.7° | 119.9° |
| N5 | C14 | H7 | 117.9° | 119.5° |
| N1 | C1 | C2 | 111.1° | 108.4° |
| N1 | C1 | C | 119.9° | 125.8° |
| C1 | C2 | N2 | 124.1° | 126.1° |
| C2 | C1 | C | 129.0° | 125.8° |
| C2 | N2 | C6 | 122.3° | 120.0° |
| C2 | N2 | H15 | 118.8° | 120.0° |
| N2 | C6 | C7 | 120.0° | 120.1° |
| C6 | N2 | H15 | 118.8° | 120.0° |
| C6 | C7 | N3 | 121.2° | 119.8° |
| C6 | C7 | C20 | 123.0° | 120.1° |
| N3 | C7 | C20 | 115.7° | 120.1° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | C | H20 | 109.5° | 109.5° |
| C7 | C20 | N8 | 116.3° | 120.0° |
| C7 | C20 | O | 120.9° | 120.0° |
| N8 | C20 | O | 122.8° | 120.0° |
| C20 | N8 | H12 | 120.0° | 120.0° |
| C20 | N8 | H13 | 120.0° | 120.0° |
| H3 | C11 | H4 | 109.5° | 115.5° |
| H5 | C12 | H6 | 109.5° | 115.6° |
| H9 | C19 | H10 | 109.4° | 109.4° |
| H9 | C19 | H11 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | N8 | H13 | 120.0° | 120.0° |
| H16 | C4 | H17 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N7 | C18 | C16 | 179.7° | 180.0° |
| C19 | N7 | C18 | N6 | 179.8° | 180.0° |
| C19 | N7 | C16 | C17 | 179.9° | 180.0° |
| C19 | N7 | C16 | C15 | 0.5° | 0.1° |
| N7 | C19 | H9 | H10 | 120.0° | 120.0° |
| N7 | C19 | H9 | H11 | 120.0° | 120.0° |
| N7 | C19 | H10 | H11 | 120.0° | 120.1° |
| C19 | N7 | C18 | H14 | 0.2° | 0.0° |
| N7 | C18 | N6 | H14 | 180.0° | 180.0° |
| N7 | C18 | N6 | C17 | 0.1° | 0.0° |
| C18 | N7 | C16 | C17 | 0.2° | 0.1° |
| C18 | N7 | C16 | C15 | 179.7° | 179.9° |
| C18 | N7 | C19 | H9 | 180.0° | 90.0° |
| C18 | N7 | C19 | H10 | 60.0° | 150.0° |
| C18 | N7 | C19 | H11 | 60.0° | 30.0° |
| N6 | C18 | N7 | C16 | 0.1° | 0.0° |
| C18 | N6 | C17 | C16 | 0.2° | 0.0° |
| C18 | N6 | C17 | C13 | 178.4° | 180.0° |
| N7 | C16 | C17 | N6 | 0.2° | 0.1° |
| N7 | C16 | C17 | C15 | 179.6° | 179.9° |
| N7 | C16 | C17 | C13 | 178.7° | 180.0° |
| N7 | C16 | C15 | N5 | 179.9° | 180.0° |
| N7 | C16 | C15 | H8 | 0.1° | 0.1° |
| C16 | N7 | C19 | H9 | 0.3° | 90.0° |
| C16 | N7 | C19 | H10 | 119.7° | 30.0° |
| C16 | N7 | C19 | H11 | 120.3° | 150.1° |
| C16 | N7 | C18 | H14 | 179.9° | 180.0° |
| F1 | C5 | F2 | C4 | 124.2° | 120.0° |
| F1 | C5 | F2 | F | 113.3° | 120.0° |
| F1 | C5 | C4 | F | 120.7° | 120.0° |
| F1 | C5 | C4 | N | 175.3° | 60.1° |
| F1 | C5 | C4 | H16 | 64.5° | 180.0° |
| F1 | C5 | C4 | H17 | 55.1° | 60.0° |
| N6 | C17 | C16 | C13 | 178.5° | 180.0° |
| N6 | C17 | C16 | C15 | 179.8° | 180.0° |
| N6 | C17 | C13 | C8 | 4.4° | 0.0° |
| N6 | C17 | C13 | C14 | 178.9° | 180.0° |
| C17 | N6 | C18 | H14 | 179.9° | 180.0° |
| C10 | C12 | C11 | H5 | 109.6° | 107.4° |
| C10 | C12 | C11 | H6 | 109.6° | 107.5° |
| C12 | C10 | C11 | C9 | 109.7° | 107.5° |
| C12 | C10 | C11 | H2 | 106.1° | 107.4° |
| C12 | C10 | C9 | H2 | 147.9° | 145.6° |
| C12 | C10 | C9 | N4 | 13.3° | 4.8° |
| C12 | C10 | C9 | C8 | 169.1° | 175.5° |
| C10 | C12 | C11 | H3 | 109.6° | 107.5° |
| C10 | C12 | C11 | H4 | 109.6° | 107.5° |
| C10 | C12 | H5 | H6 | 144.4° | 145.7° |
| C12 | C11 | H3 | H4 | 144.4° | 145.7° |
| C11 | C12 | H5 | H6 | 144.4° | 145.7° |
| C17 | C16 | C15 | N5 | 0.4° | 0.1° |
| C16 | C17 | C13 | C8 | 177.5° | 180.0° |
| C16 | C17 | C13 | C14 | 3.0° | 0.0° |
| C17 | C16 | C15 | H8 | 179.6° | 179.9° |
| C15 | C16 | C17 | C13 | 1.7° | 0.1° |
| C16 | C15 | N5 | H8 | 180.0° | 179.9° |
| C16 | C15 | N5 | C14 | 0.5° | 0.1° |
| F2 | C5 | C4 | F | 119.1° | 120.0° |
| F2 | C5 | C4 | N | 64.5° | 180.0° |
| F2 | C5 | C4 | H16 | 55.7° | 60.1° |
| F2 | C5 | C4 | H17 | 175.3° | 60.0° |
| C5 | C4 | N | H16 | 120.2° | 119.9° |
| C5 | C4 | N | H17 | 120.2° | 120.1° |
| C5 | C4 | N | C3 | 80.5° | 125.0° |
| C5 | C4 | N | N1 | 98.3° | 54.6° |
| C5 | C4 | H16 | H17 | 119.4° | 120.1° |
| N | C4 | C5 | F | 54.6° | 60.0° |
| C4 | N | C3 | N1 | 178.9° | 179.7° |
| C4 | N | C3 | C2 | 179.2° | 180.0° |
| C4 | N | N1 | C1 | 179.3° | 179.9° |
| C4 | N | C3 | H1 | 0.8° | 0.1° |
| N | C4 | H16 | H17 | 119.4° | 120.0° |
| F | C5 | C4 | H16 | 174.8° | 60.0° |
| F | C5 | C4 | H17 | 65.6° | 180.0° |
| C17 | C13 | C8 | C9 | 46.8° | 131.0° |
| C17 | C13 | C8 | C14 | 174.2° | 180.0° |
| C17 | C13 | C8 | N3 | 129.4° | 48.8° |
| C17 | C13 | C14 | N5 | 3.3° | 0.0° |
| C17 | C13 | C14 | H7 | 176.7° | 180.0° |
| C11 | C10 | C9 | H2 | 144.2° | 145.7° |
| C11 | C10 | C9 | N4 | 54.6° | 63.8° |
| C11 | C10 | C9 | C8 | 123.0° | 115.8° |
| C10 | C11 | H3 | H4 | 144.4° | 145.6° |
| C10 | C9 | N4 | C8 | 177.7° | 179.7° |
| C10 | C9 | C8 | C13 | 4.7° | 0.2° |
| C10 | C9 | N4 | C6 | 179.0° | 179.9° |
| C10 | C9 | C8 | N3 | 179.5° | 180.0° |
| C9 | C10 | C11 | H3 | 0.1° | 145.0° |
| C9 | C10 | C11 | H4 | 140.6° | 0.1° |
| C9 | C10 | C12 | H5 | 3.7° | 0.1° |
| C9 | C10 | C12 | H6 | 144.4° | 145.0° |
| C15 | N5 | C14 | C13 | 2.0° | 0.0° |
| C15 | N5 | C14 | H7 | 178.0° | 180.0° |
| N | C3 | C2 | H1 | 180.0° | 179.9° |
| C3 | N | N1 | C1 | 0.3° | 0.4° |
| N | C3 | C2 | C1 | 0.2° | 0.0° |
| N | C3 | C2 | N2 | 179.6° | 180.0° |
| C3 | N | C4 | H16 | 39.7° | 115.1° |
| C3 | N | C4 | H17 | 159.3° | 4.9° |
| N1 | N | C3 | C2 | 0.3° | 0.3° |
| N | N1 | C1 | C2 | 0.2° | 0.4° |
| N | N1 | C1 | C | 179.8° | 179.9° |
| N1 | N | C3 | H1 | 179.7° | 179.8° |
| N1 | N | C4 | H16 | 141.5° | 65.3° |
| N1 | N | C4 | H17 | 21.9° | 174.7° |
| C3 | C2 | C1 | N1 | 0.0° | 0.2° |
| C3 | C2 | C1 | N2 | 179.5° | 180.0° |
| C3 | C2 | N2 | C6 | 1.1° | 5.2° |
| C3 | C2 | C1 | C | 180.0° | 179.9° |
| C3 | C2 | N2 | H15 | 178.9° | 174.9° |
| N4 | C9 | C8 | C13 | 177.9° | 179.8° |
| N4 | C9 | C8 | N3 | 2.0° | 0.3° |
| C9 | N4 | C6 | N2 | 179.1° | 180.0° |
| C9 | N4 | C6 | C7 | 0.3° | 0.0° |
| N4 | C9 | C10 | H2 | 161.2° | 150.4° |
| C9 | C8 | C13 | N3 | 176.2° | 179.9° |
| C9 | C8 | C13 | C14 | 138.9° | 49.0° |
| C8 | C9 | N4 | C6 | 1.3° | 0.3° |
| C9 | C8 | N3 | C7 | 1.7° | 0.1° |
| C8 | C9 | C10 | H2 | 21.2° | 29.9° |
| C8 | C13 | C14 | N5 | 177.6° | 180.0° |
| C13 | C8 | N3 | C7 | 178.1° | 179.9° |
| C8 | C13 | C14 | H7 | 2.4° | 0.0° |
| C14 | C13 | C8 | N3 | 44.9° | 131.2° |
| C13 | C14 | N5 | H7 | 180.0° | 180.0° |
| N4 | C6 | N2 | C2 | 19.8° | 5.4° |
| N4 | C6 | N2 | C7 | 179.4° | 180.0° |
| N4 | C6 | C7 | N3 | 0.1° | 0.3° |
| N4 | C6 | C7 | C20 | 179.5° | 180.0° |
| N4 | C6 | N2 | H15 | 160.1° | 174.7° |
| C8 | N3 | C7 | C6 | 0.6° | 0.2° |
| C8 | N3 | C7 | C20 | 178.8° | 179.9° |
| C14 | N5 | C15 | H8 | 179.5° | 180.0° |
| N1 | C1 | C2 | C | 180.0° | 179.7° |
| N1 | C1 | C2 | N2 | 179.4° | 179.7° |
| N1 | C1 | C | H18 | 0.0° | 90.3° |
| N1 | C1 | C | H19 | 120.0° | 29.7° |
| N1 | C1 | C | H20 | 120.0° | 149.6° |
| C1 | C2 | N2 | C6 | 178.2° | 174.8° |
| C1 | C2 | C3 | H1 | 179.8° | 179.9° |
| C1 | C2 | N2 | H15 | 1.8° | 5.2° |
| C2 | C1 | C | H18 | 180.0° | 90.0° |
| C2 | C1 | C | H19 | 60.0° | 150.0° |
| C2 | C1 | C | H20 | 60.0° | 30.0° |
| C2 | N2 | C6 | H15 | 180.0° | 180.0° |
| C2 | N2 | C6 | C7 | 159.6° | 174.7° |
| N2 | C2 | C1 | C | 0.6° | 0.0° |
| N2 | C2 | C3 | H1 | 0.4° | 0.1° |
| N2 | C6 | C7 | N3 | 179.5° | 179.7° |
| N2 | C6 | C7 | C20 | 1.1° | 0.0° |
| C6 | C7 | N3 | C20 | 179.5° | 179.7° |
| C6 | C7 | C20 | N8 | 176.6° | 174.5° |
| C6 | C7 | C20 | O | 2.6° | 5.5° |
| C7 | C6 | N2 | H15 | 20.5° | 5.3° |
| N3 | C7 | C20 | N8 | 2.9° | 5.8° |
| N3 | C7 | C20 | O | 177.9° | 174.2° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C7 | C20 | N8 | O | 179.2° | 180.0° |
| C7 | C20 | N8 | H12 | 179.2° | 0.0° |
| C7 | C20 | N8 | H13 | 0.8° | 180.0° |
| C20 | N8 | H12 | H13 | 179.9° | 180.0° |
| O | C20 | N8 | H12 | 0.0° | 180.0° |
| O | C20 | N8 | H13 | 180.0° | 0.0° |
| H2 | C10 | C11 | H3 | 144.3° | 0.1° |
| H2 | C10 | C11 | H4 | 3.6° | 145.0° |
| H2 | C10 | C12 | H5 | 144.2° | 145.0° |
| H2 | C10 | C12 | H6 | 3.5° | 0.0° |
| H3 | C11 | C12 | H5 | 0.0° | 145.0° |
| H3 | C11 | C12 | H6 | 140.8° | 0.0° |
| H4 | C11 | C12 | H5 | 140.7° | 0.0° |
| H4 | C11 | C12 | H6 | 0.0° | 145.0° |
| H9 | C19 | H10 | H11 | 120.0° | 119.9° |
| H18 | C | H19 | H20 | 120.0° | 120.0° |
