J9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.35Å | 1.37Å | |
| N3 | C19 | doub | 1.31Å | 1.37Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | O | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.48Å | 1.49Å | |
| C20 | N4 | sing | 1.46Å | 1.48Å | |
| C19 | C18 | sing | 1.40Å | 1.43Å | Aromatic |
| N4 | C17 | sing | 1.35Å | 1.44Å | Aromatic |
| C3 | N | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | C13 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | N2 | sing | 1.47Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.56Å | |
| C6 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.46Å | |
| F1 | C12 | sing | 1.35Å | 1.33Å | |
| N2 | C16 | sing | 1.47Å | 1.52Å | |
| N2 | C15 | sing | 1.47Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C12 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | F | sing | 1.35Å | 1.30Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C4 | O | 122.3° | 120.0° |
| N1 | C4 | C3 | 116.1° | 120.0° |
| C4 | N1 | H1 | 120.0° | 120.0° |
| C4 | N1 | H2 | 120.0° | 120.0° |
| C19 | N3 | N4 | 106.0° | 108.2° |
| N3 | C19 | C18 | 111.1° | 108.2° |
| N3 | C19 | H20 | 124.5° | 125.9° |
| N3 | N4 | C20 | 120.9° | 126.1° |
| N3 | N4 | C17 | 111.0° | 107.9° |
| O | C4 | C3 | 121.6° | 120.0° |
| C4 | C3 | N | 116.6° | 119.7° |
| C4 | C3 | C5 | 118.5° | 119.7° |
| C20 | N4 | C17 | 128.1° | 126.0° |
| N4 | C20 | H7 | 109.5° | 109.4° |
| N4 | C20 | H8 | 109.5° | 109.5° |
| N4 | C20 | H9 | 109.5° | 109.5° |
| C19 | C18 | C17 | 106.4° | 107.9° |
| C19 | C18 | H19 | 126.8° | 126.1° |
| C18 | C19 | H20 | 124.5° | 125.9° |
| N4 | C17 | C18 | 105.5° | 107.7° |
| N4 | C17 | C16 | 125.9° | 126.1° |
| N | C3 | C5 | 124.9° | 120.6° |
| C3 | N | C2 | 117.1° | 122.5° |
| C3 | C5 | C6 | 118.2° | 118.6° |
| C3 | C5 | H3 | 120.9° | 120.7° |
| N | C2 | C1 | 114.2° | 118.2° |
| N | C2 | C13 | 123.4° | 120.3° |
| C18 | C17 | C16 | 128.4° | 126.2° |
| C17 | C18 | H19 | 126.8° | 126.0° |
| C17 | C16 | N2 | 116.0° | 109.5° |
| C17 | C16 | H17 | 107.8° | 109.5° |
| C17 | C16 | H18 | 107.8° | 109.5° |
| C5 | C6 | C13 | 120.3° | 118.6° |
| C5 | C6 | C7 | 115.5° | 120.7° |
| C6 | C5 | H3 | 120.9° | 120.7° |
| C1 | C2 | C13 | 122.4° | 121.5° |
| C2 | C1 | N2 | 110.7° | 110.4° |
| C2 | C1 | C | 107.9° | 109.6° |
| C2 | C1 | H13 | 107.9° | 109.0° |
| C2 | C13 | C6 | 116.1° | 119.4° |
| C2 | C13 | C14 | 121.8° | 121.9° |
| N2 | C1 | C | 114.3° | 109.3° |
| C1 | N2 | C16 | 119.7° | 111.0° |
| C1 | N2 | C15 | 113.5° | 110.1° |
| N2 | C1 | H13 | 108.1° | 109.3° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C | C1 | H13 | 107.7° | 109.3° |
| C13 | C6 | C7 | 124.1° | 120.7° |
| C6 | C13 | C14 | 122.1° | 118.7° |
| C6 | C7 | C12 | 121.9° | 120.1° |
| C6 | C7 | C8 | 118.7° | 120.1° |
| F1 | C12 | C7 | 121.0° | 120.1° |
| F1 | C12 | C11 | 117.4° | 120.0° |
| C16 | N2 | C15 | 112.7° | 111.1° |
| N2 | C16 | H17 | 107.8° | 109.4° |
| N2 | C16 | H18 | 107.8° | 109.4° |
| N2 | C15 | C14 | 114.2° | 108.5° |
| N2 | C15 | H5 | 108.3° | 109.7° |
| N2 | C15 | H6 | 108.3° | 109.8° |
| C13 | C14 | C15 | 113.1° | 109.9° |
| C13 | C14 | H15 | 108.6° | 109.4° |
| C13 | C14 | H16 | 108.6° | 109.4° |
| C7 | C12 | C11 | 121.5° | 119.9° |
| C12 | C7 | C8 | 119.4° | 119.8° |
| C12 | C11 | C10 | 117.3° | 120.0° |
| C12 | C11 | H14 | 121.4° | 120.0° |
| C7 | C8 | C9 | 119.8° | 119.9° |
| C7 | C8 | H4 | 120.1° | 120.0° |
| C14 | C15 | H5 | 108.3° | 109.6° |
| C14 | C15 | H6 | 108.3° | 109.6° |
| C15 | C14 | H15 | 108.6° | 109.4° |
| C15 | C14 | H16 | 108.6° | 109.4° |
| C11 | C10 | C9 | 123.3° | 120.2° |
| C11 | C10 | F | 117.7° | 119.9° |
| C10 | C11 | H14 | 121.4° | 119.9° |
| C8 | C9 | C10 | 118.8° | 120.2° |
| C9 | C8 | H4 | 120.1° | 120.0° |
| C8 | C9 | H21 | 120.6° | 119.9° |
| C9 | C10 | F | 119.0° | 119.9° |
| C10 | C9 | H21 | 120.6° | 119.9° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H5 | C15 | H6 | 109.5° | 109.7° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.4° | 109.5° |
| H10 | C | H11 | 109.4° | 109.5° |
| H10 | C | H12 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.3° |
| H17 | C16 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C4 | O | C3 | 179.2° | 179.9° |
| N1 | C4 | C3 | N | 26.6° | 0.0° |
| N1 | C4 | C3 | C5 | 153.9° | 179.5° |
| C4 | N1 | H1 | H2 | 180.0° | 179.7° |
| C19 | N3 | N4 | C20 | 178.2° | 180.0° |
| N3 | C19 | C18 | H20 | 180.0° | 180.0° |
| C19 | N3 | N4 | C17 | 0.6° | 0.0° |
| N3 | C19 | C18 | C17 | 0.7° | 0.0° |
| N3 | C19 | C18 | H19 | 179.3° | 179.9° |
| N3 | N4 | C20 | C17 | 178.5° | 179.9° |
| N4 | N3 | C19 | C18 | 0.1° | 0.0° |
| N3 | N4 | C17 | C18 | 1.0° | 0.1° |
| N3 | N4 | C17 | C16 | 174.3° | 179.9° |
| N3 | N4 | C20 | H7 | 0.0° | 95.2° |
| N3 | N4 | C20 | H8 | 120.0° | 144.9° |
| N3 | N4 | C20 | H9 | 120.0° | 24.8° |
| N4 | N3 | C19 | H20 | 180.0° | 179.9° |
| O | C4 | C3 | N | 154.2° | 179.9° |
| O | C4 | C3 | C5 | 25.3° | 0.6° |
| O | C4 | N1 | H1 | 0.0° | 0.1° |
| O | C4 | N1 | H2 | 180.0° | 179.8° |
| C4 | C3 | N | C5 | 179.5° | 179.5° |
| C4 | C3 | N | C2 | 179.1° | 180.0° |
| C4 | C3 | C5 | C6 | 178.5° | 179.9° |
| C3 | C4 | N1 | H1 | 179.2° | 180.0° |
| C3 | C4 | N1 | H2 | 0.8° | 0.3° |
| C4 | C3 | C5 | H3 | 1.5° | 0.2° |
| C20 | N4 | C17 | C18 | 177.7° | 180.0° |
| C20 | N4 | C17 | C16 | 7.0° | 0.0° |
| N4 | C20 | H7 | H8 | 120.0° | 120.0° |
| N4 | C20 | H7 | H9 | 120.0° | 120.0° |
| N4 | C20 | H8 | H9 | 120.0° | 120.1° |
| C19 | C18 | C17 | N4 | 1.0° | 0.0° |
| C19 | C18 | C17 | H19 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 174.2° | 179.9° |
| N4 | C17 | C18 | C16 | 175.2° | 180.0° |
| N4 | C17 | C16 | N2 | 78.7° | 84.6° |
| C17 | N4 | C20 | H7 | 178.5° | 84.9° |
| C17 | N4 | C20 | H8 | 61.4° | 35.0° |
| C17 | N4 | C20 | H9 | 58.5° | 155.1° |
| N4 | C17 | C16 | H17 | 42.2° | 155.4° |
| N4 | C17 | C16 | H18 | 160.4° | 35.4° |
| N4 | C17 | C18 | H19 | 179.0° | 180.0° |
| N | C3 | C5 | C6 | 1.0° | 0.6° |
| C3 | N | C2 | C1 | 178.8° | 179.7° |
| C3 | N | C2 | C13 | 0.4° | 0.1° |
| N | C3 | C5 | H3 | 179.1° | 179.7° |
| C5 | C3 | N | C2 | 0.3° | 0.5° |
| C3 | C5 | C6 | H3 | 180.0° | 179.7° |
| C3 | C5 | C6 | C13 | 0.8° | 0.3° |
| C3 | C5 | C6 | C7 | 176.5° | 179.7° |
| N | C2 | C1 | C13 | 179.2° | 179.5° |
| N | C2 | C1 | N2 | 159.5° | 162.2° |
| N | C2 | C1 | C | 74.8° | 77.3° |
| N | C2 | C13 | C6 | 0.5° | 0.2° |
| N | C2 | C13 | C14 | 178.4° | 179.7° |
| N | C2 | C1 | H13 | 41.4° | 42.2° |
| C18 | C17 | C16 | N2 | 107.0° | 95.4° |
| C18 | C17 | C16 | H17 | 132.0° | 24.6° |
| C18 | C17 | C16 | H18 | 13.9° | 144.6° |
| C17 | C18 | C19 | H20 | 179.3° | 180.0° |
| C17 | C16 | N2 | C1 | 39.8° | 164.0° |
| C17 | C16 | N2 | H17 | 120.9° | 120.0° |
| C17 | C16 | N2 | H18 | 120.9° | 120.0° |
| C17 | C16 | N2 | C15 | 177.2° | 73.1° |
| C17 | C16 | H17 | H18 | 117.0° | 120.1° |
| C16 | C17 | C18 | H19 | 5.8° | 0.0° |
| C5 | C6 | C13 | C2 | 0.1° | 0.1° |
| C5 | C6 | C13 | C7 | 177.1° | 180.0° |
| C5 | C6 | C13 | C14 | 179.1° | 179.8° |
| C5 | C6 | C7 | C12 | 113.4° | 115.3° |
| C5 | C6 | C7 | C8 | 66.9° | 65.0° |
| C2 | C1 | N2 | C | 122.1° | 120.6° |
| C2 | C1 | N2 | H13 | 118.0° | 119.9° |
| C2 | C1 | C | H13 | 116.3° | 119.4° |
| C1 | C2 | C13 | C6 | 178.6° | 179.4° |
| C2 | C1 | N2 | C16 | 173.7° | 176.7° |
| C2 | C1 | N2 | C15 | 49.3° | 53.2° |
| C1 | C2 | C13 | C14 | 2.4° | 0.8° |
| C2 | C1 | C | H10 | 180.0° | 178.9° |
| C2 | C1 | C | H11 | 60.0° | 58.9° |
| C2 | C1 | C | H12 | 60.0° | 61.2° |
| C13 | C2 | C1 | N2 | 19.7° | 18.2° |
| C13 | C2 | C1 | C | 106.0° | 102.2° |
| C2 | C13 | C6 | C14 | 179.0° | 179.8° |
| C2 | C13 | C6 | C7 | 176.9° | 179.9° |
| C2 | C13 | C14 | C15 | 4.1° | 16.8° |
| C13 | C2 | C1 | H13 | 137.9° | 138.3° |
| C2 | C13 | C14 | H15 | 124.6° | 136.9° |
| C2 | C13 | C14 | H16 | 116.5° | 103.3° |
| N2 | C1 | C | H13 | 120.2° | 119.5° |
| C1 | N2 | C16 | C15 | 137.4° | 122.9° |
| C1 | N2 | C15 | C14 | 58.3° | 71.4° |
| C1 | N2 | C15 | H5 | 179.1° | 48.2° |
| C1 | N2 | C15 | H6 | 62.3° | 168.8° |
| N2 | C1 | C | H10 | 56.4° | 59.9° |
| N2 | C1 | C | H11 | 176.4° | 180.0° |
| N2 | C1 | C | H12 | 63.6° | 60.0° |
| C1 | N2 | C16 | H17 | 160.7° | 76.0° |
| C1 | N2 | C16 | H18 | 81.1° | 44.0° |
| C | C1 | N2 | C16 | 64.2° | 56.0° |
| C | C1 | N2 | C15 | 72.8° | 67.5° |
| C1 | C | H10 | H11 | 120.0° | 120.1° |
| C1 | C | H10 | H12 | 120.0° | 119.9° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C13 | C6 | C7 | C12 | 69.4° | 64.7° |
| C13 | C6 | C7 | C8 | 110.3° | 115.0° |
| C6 | C13 | C14 | C15 | 174.8° | 163.4° |
| C13 | C6 | C5 | H3 | 179.2° | 180.0° |
| C6 | C13 | C14 | H15 | 54.3° | 43.2° |
| C6 | C13 | C14 | H16 | 64.6° | 76.5° |
| C6 | C7 | C12 | F1 | 4.2° | 0.0° |
| C7 | C6 | C13 | C14 | 2.0° | 0.2° |
| C6 | C7 | C12 | C8 | 179.6° | 179.7° |
| C6 | C7 | C12 | C11 | 179.4° | 180.0° |
| C6 | C7 | C8 | C9 | 179.4° | 180.0° |
| C7 | C6 | C5 | H3 | 3.5° | 0.0° |
| C6 | C7 | C8 | H4 | 0.6° | 0.0° |
| F1 | C12 | C7 | C11 | 176.4° | 180.0° |
| F1 | C12 | C7 | C8 | 175.5° | 179.7° |
| F1 | C12 | C11 | C10 | 175.1° | 180.0° |
| F1 | C12 | C11 | H14 | 4.9° | 0.2° |
| C16 | N2 | C15 | C14 | 161.6° | 165.1° |
| C16 | N2 | C15 | H5 | 40.9° | 75.2° |
| C16 | N2 | C15 | H6 | 77.7° | 45.3° |
| C16 | N2 | C1 | H13 | 55.7° | 63.5° |
| N2 | C16 | H17 | H18 | 117.0° | 119.9° |
| N2 | C15 | C14 | C13 | 33.5° | 50.2° |
| N2 | C15 | C14 | H5 | 120.7° | 119.7° |
| N2 | C15 | C14 | H6 | 120.7° | 119.9° |
| N2 | C15 | H5 | H6 | 117.8° | 120.6° |
| C15 | N2 | C1 | H13 | 167.3° | 173.0° |
| N2 | C15 | C14 | H15 | 154.0° | 170.3° |
| N2 | C15 | C14 | H16 | 87.1° | 69.9° |
| C15 | N2 | C16 | H17 | 61.9° | 46.9° |
| C15 | N2 | C16 | H18 | 56.2° | 166.9° |
| C13 | C14 | C15 | H15 | 120.5° | 120.1° |
| C13 | C14 | C15 | H16 | 120.5° | 120.1° |
| C13 | C14 | C15 | H5 | 154.2° | 69.5° |
| C13 | C14 | C15 | H6 | 87.2° | 170.1° |
| C13 | C14 | H15 | H16 | 118.3° | 119.7° |
| C7 | C12 | C11 | C10 | 1.4° | 0.1° |
| C12 | C7 | C8 | C9 | 0.2° | 0.2° |
| C12 | C7 | C8 | H4 | 179.8° | 179.7° |
| C7 | C12 | C11 | H14 | 178.6° | 179.7° |
| C11 | C12 | C7 | C8 | 1.0° | 0.3° |
| C12 | C11 | C10 | H14 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 0.7° | 0.2° |
| C12 | C11 | C10 | F | 178.5° | 180.0° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C7 | C8 | C9 | H21 | 179.2° | 180.0° |
| C14 | C15 | H5 | H6 | 117.9° | 120.4° |
| C15 | C14 | H15 | H16 | 118.4° | 119.8° |
| C11 | C10 | C9 | C8 | 0.4° | 0.2° |
| C11 | C10 | C9 | F | 179.2° | 179.8° |
| C11 | C10 | C9 | H21 | 179.6° | 179.8° |
| C8 | C9 | C10 | H21 | 180.0° | 180.0° |
| C8 | C9 | C10 | F | 179.6° | 180.0° |
| C10 | C9 | C8 | H4 | 179.1° | 180.0° |
| C9 | C10 | C11 | H14 | 179.3° | 180.0° |
| F | C10 | C11 | H14 | 1.6° | 0.2° |
| F | C10 | C9 | H21 | 0.5° | 0.0° |
| H4 | C8 | C9 | H21 | 0.8° | 0.1° |
| H5 | C15 | C14 | H15 | 85.3° | 50.6° |
| H5 | C15 | C14 | H16 | 33.6° | 170.3° |
| H6 | C15 | C14 | H15 | 33.3° | 69.8° |
| H6 | C15 | C14 | H16 | 152.3° | 49.9° |
| H7 | C20 | H8 | H9 | 120.0° | 120.0° |
| H10 | C | H11 | H12 | 120.0° | 119.9° |
| H10 | C | C1 | H13 | 63.7° | 59.6° |
| H11 | C | C1 | H13 | 56.3° | 60.5° |
| H12 | C | C1 | H13 | 176.3° | 179.5° |
| H19 | C18 | C19 | H20 | 0.6° | 0.1° |
