A1JRF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.48Å | 1.50Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | F1 | sing | 1.35Å | 1.35Å | |
| C6 | C9 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | N2 | doub | 1.31Å | 1.37Å | Aromatic |
| N2 | C11 | sing | 1.34Å | 1.35Å | Aromatic |
| C11 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C12 | sing | 1.34Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.36Å | Aromatic |
| C17 | C18 | doub | 1.41Å | 1.42Å | Aromatic |
| C18 | N4 | sing | 1.34Å | 1.37Å | Aromatic |
| N4 | C19 | doub | 1.31Å | 1.32Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.37Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | N5 | sing | 1.36Å | 1.33Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | N5 | sing | 1.37Å | 1.35Å | Aromatic |
| C15 | C23 | sing | 1.36Å | 1.37Å | Aromatic |
| C18 | C22 | sing | 1.42Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 121.5° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.4° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.4° |
| C1 | N1 | H4 | 119.3° | 120.0° |
| N1 | C2 | O1 | 121.2° | 120.0° |
| N1 | C2 | C3 | 116.9° | 120.0° |
| C2 | N1 | H4 | 119.3° | 120.0° |
| O1 | C2 | C3 | 121.9° | 120.0° |
| C2 | C3 | C4 | 119.2° | 120.1° |
| C2 | C3 | C8 | 124.4° | 120.1° |
| C3 | C4 | C5 | 121.6° | 120.0° |
| C4 | C3 | C8 | 116.4° | 119.9° |
| C3 | C4 | H5 | 119.2° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C5 | C4 | H5 | 119.2° | 120.0° |
| C4 | C5 | H6 | 119.7° | 120.0° |
| C5 | C6 | C7 | 118.5° | 120.2° |
| C5 | C6 | C9 | 121.3° | 119.9° |
| C6 | C5 | H6 | 119.7° | 120.0° |
| C6 | C7 | C8 | 119.6° | 119.9° |
| C7 | C6 | C9 | 120.2° | 119.9° |
| C6 | C7 | H7 | 120.2° | 120.1° |
| C7 | C8 | F1 | 117.7° | 120.0° |
| C7 | C8 | C3 | 123.3° | 120.0° |
| C8 | C7 | H7 | 120.2° | 120.0° |
| F1 | C8 | C3 | 119.0° | 120.1° |
| C6 | C9 | C10 | 121.6° | 120.1° |
| C6 | C9 | N6 | 116.7° | 120.2° |
| C9 | C10 | N2 | 124.0° | 120.9° |
| C10 | C9 | N6 | 121.8° | 119.7° |
| C9 | C10 | H8 | 118.0° | 119.6° |
| C10 | N2 | C11 | 114.4° | 120.9° |
| N2 | C10 | H8 | 118.0° | 119.5° |
| N2 | C11 | N3 | 127.6° | 132.3° |
| N2 | C11 | N5 | 120.3° | 119.9° |
| C11 | N3 | C12 | 102.4° | 109.2° |
| N3 | C11 | N5 | 112.1° | 107.8° |
| N3 | C12 | C13 | 111.1° | 108.7° |
| N3 | C12 | H9 | 124.5° | 125.7° |
| C12 | C13 | C14 | 130.5° | 126.4° |
| C12 | C13 | N5 | 106.8° | 107.1° |
| C13 | C12 | H9 | 124.4° | 125.7° |
| C13 | C14 | C15 | 111.3° | 109.4° |
| C14 | C13 | N5 | 122.7° | 126.4° |
| C13 | C14 | H10 | 109.0° | 109.4° |
| C13 | C14 | H11 | 109.0° | 109.5° |
| C14 | C15 | C16 | 120.9° | 119.6° |
| C14 | C15 | C23 | 120.0° | 119.6° |
| C15 | C14 | H10 | 109.0° | 109.5° |
| C15 | C14 | H11 | 109.0° | 109.5° |
| C15 | C16 | C17 | 121.0° | 121.1° |
| C16 | C15 | C23 | 119.0° | 120.8° |
| C15 | C16 | H12 | 119.5° | 119.4° |
| C16 | C17 | C18 | 120.5° | 119.7° |
| C17 | C16 | H12 | 119.5° | 119.5° |
| C16 | C17 | H13 | 119.7° | 120.1° |
| C17 | C18 | N4 | 119.3° | 121.0° |
| C17 | C18 | C22 | 119.1° | 119.1° |
| C18 | C17 | H13 | 119.7° | 120.1° |
| C18 | N4 | C19 | 117.7° | 121.3° |
| N4 | C18 | C22 | 121.6° | 119.9° |
| N4 | C19 | C20 | 124.6° | 121.8° |
| N4 | C19 | H14 | 117.7° | 119.1° |
| C19 | C20 | C21 | 118.3° | 119.9° |
| C20 | C19 | H14 | 117.7° | 119.1° |
| C19 | C20 | H15 | 120.8° | 120.0° |
| C20 | C21 | C22 | 119.4° | 118.1° |
| C21 | C20 | H15 | 120.9° | 120.0° |
| C20 | C21 | H16 | 120.3° | 120.9° |
| C21 | C22 | C23 | 122.5° | 121.4° |
| C21 | C22 | C18 | 118.4° | 119.0° |
| C22 | C21 | H16 | 120.3° | 121.0° |
| C22 | C23 | C15 | 121.3° | 119.6° |
| C23 | C22 | C18 | 119.0° | 119.6° |
| C22 | C23 | H17 | 119.3° | 120.2° |
| C13 | N5 | N6 | 125.9° | 133.0° |
| C13 | N5 | C11 | 107.6° | 107.2° |
| N5 | N6 | C9 | 113.1° | 119.0° |
| N6 | N5 | C11 | 126.5° | 119.8° |
| C15 | C23 | H17 | 119.3° | 120.2° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.6° |
| H10 | C14 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H4 | 180.0° | 180.0° |
| C1 | N1 | C2 | O1 | 11.5° | 0.0° |
| C1 | N1 | C2 | C3 | 168.8° | 180.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 119.9° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C2 | O1 | C3 | 179.6° | 180.0° |
| N1 | C2 | C3 | C4 | 153.9° | 0.0° |
| N1 | C2 | C3 | C8 | 26.9° | 179.7° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C3 | C4 | 26.4° | 180.0° |
| O1 | C2 | C3 | C8 | 152.7° | 0.3° |
| O1 | C2 | N1 | H4 | 168.5° | 180.0° |
| C2 | C3 | C4 | C8 | 179.2° | 179.7° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C8 | C7 | 180.0° | 180.0° |
| C2 | C3 | C8 | F1 | 0.5° | 0.0° |
| C3 | C2 | N1 | H4 | 11.1° | 0.0° |
| C2 | C3 | C4 | H5 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C8 | C7 | 0.9° | 0.2° |
| C4 | C3 | C8 | F1 | 179.6° | 179.8° |
| C3 | C4 | C5 | H6 | 179.7° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.3° |
| C4 | C5 | C6 | C9 | 179.6° | 180.0° |
| C5 | C4 | C3 | C8 | 0.7° | 0.2° |
| C5 | C6 | C7 | C9 | 179.5° | 179.7° |
| C5 | C6 | C7 | C8 | 0.0° | 0.3° |
| C5 | C6 | C9 | C10 | 177.9° | 0.0° |
| C5 | C6 | C9 | N6 | 2.5° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.7° |
| C6 | C5 | C4 | H5 | 179.7° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | F1 | 180.0° | 180.0° |
| C7 | C6 | C9 | C10 | 2.6° | 179.7° |
| C6 | C7 | C8 | C3 | 0.5° | 0.0° |
| C7 | C6 | C9 | N6 | 177.0° | 0.3° |
| C7 | C6 | C5 | H6 | 179.9° | 179.7° |
| C7 | C8 | F1 | C3 | 179.5° | 180.0° |
| C8 | C7 | C6 | C9 | 179.5° | 180.0° |
| F1 | C8 | C7 | H7 | 0.0° | 0.0° |
| C6 | C9 | C10 | N6 | 179.6° | 180.0° |
| C6 | C9 | C10 | N2 | 180.0° | 180.0° |
| C6 | C9 | N6 | N5 | 179.9° | 180.0° |
| C9 | C6 | C7 | H7 | 0.5° | 0.1° |
| C6 | C9 | C10 | H8 | 0.0° | 0.0° |
| C9 | C6 | C5 | H6 | 0.4° | 0.0° |
| C9 | C10 | N2 | H8 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 0.2° | 0.0° |
| C10 | C9 | N6 | N5 | 0.4° | 0.0° |
| C10 | N2 | C11 | N3 | 180.0° | 180.0° |
| N2 | C10 | C9 | N6 | 0.4° | 0.0° |
| C10 | N2 | C11 | N5 | 0.3° | 0.0° |
| N2 | C11 | N3 | N5 | 179.8° | 179.9° |
| N2 | C11 | N3 | C12 | 179.9° | 179.9° |
| N2 | C11 | N5 | C13 | 179.8° | 180.0° |
| N2 | C11 | N5 | N6 | 0.4° | 0.1° |
| C11 | N2 | C10 | H8 | 179.8° | 180.0° |
| C11 | N3 | C12 | C13 | 0.1° | 0.0° |
| N3 | C11 | N5 | C13 | 0.3° | 0.0° |
| N3 | C11 | N5 | N6 | 179.8° | 180.0° |
| C11 | N3 | C12 | H9 | 179.9° | 180.0° |
| N3 | C12 | C13 | H9 | 180.0° | 180.0° |
| N3 | C12 | C13 | C14 | 179.6° | 180.0° |
| N3 | C12 | C13 | N5 | 0.3° | 0.0° |
| C12 | N3 | C11 | N5 | 0.1° | 0.0° |
| C12 | C13 | C14 | N5 | 179.2° | 180.0° |
| C12 | C13 | C14 | C15 | 101.3° | 85.0° |
| C12 | C13 | N5 | N6 | 179.8° | 180.0° |
| C12 | C13 | N5 | C11 | 0.4° | 0.0° |
| C12 | C13 | C14 | H10 | 138.4° | 155.0° |
| C12 | C13 | C14 | H11 | 18.9° | 35.0° |
| C13 | C14 | C15 | H10 | 120.3° | 120.0° |
| C13 | C14 | C15 | H11 | 120.3° | 119.9° |
| C13 | C14 | C15 | C16 | 69.6° | 90.0° |
| C14 | C13 | N5 | N6 | 0.8° | 0.0° |
| C14 | C13 | N5 | C11 | 179.8° | 180.0° |
| C13 | C14 | C15 | C23 | 111.1° | 90.2° |
| C14 | C13 | C12 | H9 | 0.3° | 0.0° |
| C13 | C14 | H10 | H11 | 119.2° | 120.0° |
| C14 | C15 | C16 | C23 | 179.3° | 179.7° |
| C14 | C15 | C16 | C17 | 179.9° | 179.9° |
| C14 | C15 | C23 | C22 | 179.9° | 179.8° |
| C15 | C14 | C13 | N5 | 77.9° | 95.0° |
| C15 | C14 | H10 | H11 | 119.2° | 120.0° |
| C14 | C15 | C16 | H12 | 0.1° | 0.1° |
| C14 | C15 | C23 | H17 | 0.2° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C16 | C15 | C23 | C22 | 0.8° | 0.5° |
| C16 | C15 | C14 | H10 | 170.2° | 29.9° |
| C16 | C15 | C14 | H11 | 50.7° | 150.0° |
| C15 | C16 | C17 | H13 | 179.4° | 179.9° |
| C16 | C15 | C23 | H17 | 179.1° | 179.7° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C16 | C17 | C18 | N4 | 179.6° | 180.0° |
| C17 | C16 | C15 | C23 | 0.6° | 0.2° |
| C16 | C17 | C18 | C22 | 0.8° | 0.0° |
| C17 | C18 | N4 | C22 | 178.8° | 180.0° |
| C17 | C18 | N4 | C19 | 179.7° | 180.0° |
| C17 | C18 | C22 | C21 | 179.3° | 179.9° |
| C17 | C18 | C22 | C23 | 1.0° | 0.2° |
| C18 | C17 | C16 | H12 | 179.4° | 180.0° |
| C18 | N4 | C19 | C20 | 0.5° | 0.0° |
| N4 | C18 | C22 | C21 | 0.5° | 0.1° |
| N4 | C18 | C22 | C23 | 179.8° | 179.8° |
| C18 | N4 | C19 | H14 | 179.4° | 179.9° |
| N4 | C18 | C17 | H13 | 0.4° | 0.1° |
| N4 | C19 | C20 | H14 | 180.0° | 179.9° |
| N4 | C19 | C20 | C21 | 0.1° | 0.1° |
| C19 | N4 | C18 | C22 | 0.9° | 0.0° |
| N4 | C19 | C20 | H15 | 179.8° | 180.0° |
| C19 | C20 | C21 | H15 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.0° |
| C19 | C20 | C21 | H16 | 179.5° | 179.9° |
| C20 | C21 | C22 | H16 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 179.5° | 179.7° |
| C20 | C21 | C22 | C18 | 0.2° | 0.0° |
| C21 | C20 | C19 | H14 | 179.9° | 180.0° |
| C21 | C22 | C23 | C18 | 179.7° | 179.7° |
| C21 | C22 | C23 | C15 | 179.2° | 179.8° |
| C22 | C21 | C20 | H15 | 179.5° | 180.0° |
| C21 | C22 | C23 | H17 | 0.8° | 0.0° |
| C22 | C23 | C15 | H17 | 180.0° | 179.9° |
| C23 | C22 | C21 | H16 | 0.5° | 0.3° |
| C13 | N5 | N6 | C11 | 179.3° | 179.9° |
| C13 | N5 | N6 | C9 | 179.8° | 180.0° |
| N5 | C13 | C12 | H9 | 179.7° | 180.0° |
| N5 | C13 | C14 | H10 | 42.4° | 25.0° |
| N5 | C13 | C14 | H11 | 161.8° | 145.0° |
| C3 | C8 | C7 | H7 | 179.5° | 180.0° |
| C8 | C3 | C4 | H5 | 179.3° | 179.7° |
| C9 | N6 | N5 | C11 | 0.5° | 0.1° |
| N6 | C9 | C10 | H8 | 179.6° | 180.0° |
| C15 | C23 | C22 | C18 | 1.0° | 0.5° |
| C23 | C15 | C14 | H10 | 9.1° | 149.8° |
| C23 | C15 | C14 | H11 | 128.6° | 29.7° |
| C23 | C15 | C16 | H12 | 179.4° | 179.8° |
| C18 | C22 | C21 | H16 | 179.8° | 180.0° |
| C22 | C18 | C17 | H13 | 179.3° | 179.9° |
| C18 | C22 | C23 | H17 | 179.0° | 179.7° |
| H1 | C1 | H2 | H3 | 120.1° | 120.0° |
| H1 | C1 | N1 | H4 | 0.1° | 120.0° |
| H2 | C1 | N1 | H4 | 120.0° | 120.0° |
| H3 | C1 | N1 | H4 | 120.0° | 0.1° |
| H12 | C16 | C17 | H13 | 0.6° | 0.0° |
| H14 | C19 | C20 | H15 | 0.1° | 0.1° |
| H15 | C20 | C21 | H16 | 0.5° | 0.0° |
| H5 | C4 | C5 | H6 | 0.3° | 0.0° |
