3UR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N5 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.38Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | N3 | doub | 1.32Å | 1.40Å | Aromatic |
| C13 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| N3 | C15 | sing | 1.32Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.45Å | Aromatic |
| C4 | C3 | sing | 1.47Å | 1.43Å | Aromatic |
| C7 | C17 | sing | 1.47Å | 1.50Å | |
| C7 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
| C17 | N2 | doub | 1.33Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.49Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.46Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.46Å | Aromatic |
| N2 | C16 | sing | 1.33Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.41Å | 1.52Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.46Å | Aromatic |
| C16 | N4 | sing | 1.39Å | 1.36Å | |
| C1 | C11 | sing | 1.48Å | 1.57Å | |
| N4 | C18 | sing | 1.47Å | 1.47Å | |
| N4 | C22 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | doub | 1.40Å | 1.47Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.50Å | |
| C19 | N6 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| F2 | C12 | sing | 1.35Å | 1.34Å | |
| F1 | C10 | sing | 1.35Å | 1.33Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.47Å | Aromatic |
| C14 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.45Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H19 | sing | 1.01Å | 1.00Å | |
| N6 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | N1 | C7 | 108.8° | 109.8° |
| N1 | N5 | C4 | 112.5° | 109.4° |
| N5 | N1 | H18 | 125.6° | 125.1° |
| N1 | C7 | C17 | 124.5° | 126.3° |
| N1 | C7 | C3 | 103.3° | 107.5° |
| C7 | N1 | H18 | 125.6° | 125.1° |
| N5 | C4 | C5 | 133.2° | 134.2° |
| N5 | C4 | C3 | 103.7° | 107.0° |
| N3 | C13 | C17 | 120.0° | 120.0° |
| C13 | N3 | C15 | 127.6° | 120.2° |
| N3 | C13 | H5 | 120.0° | 119.9° |
| C13 | C17 | C7 | 126.7° | 120.1° |
| C13 | C17 | N2 | 112.0° | 119.8° |
| C17 | C13 | H5 | 120.0° | 120.1° |
| N3 | C15 | C16 | 113.9° | 120.3° |
| N3 | C15 | H4 | 123.1° | 119.9° |
| C5 | C4 | C3 | 123.1° | 118.8° |
| C4 | C5 | C6 | 117.0° | 119.9° |
| C4 | C5 | H16 | 121.5° | 120.0° |
| C4 | C3 | C7 | 111.6° | 106.3° |
| C4 | C3 | C2 | 119.1° | 119.0° |
| C17 | C7 | C3 | 132.2° | 126.2° |
| C7 | C17 | N2 | 121.3° | 120.1° |
| C7 | C3 | C2 | 129.4° | 134.6° |
| C17 | N2 | C16 | 128.9° | 119.8° |
| C5 | C6 | C1 | 122.3° | 121.7° |
| C6 | C5 | H16 | 121.5° | 120.1° |
| C5 | C6 | H17 | 118.8° | 119.2° |
| C3 | C2 | C1 | 123.8° | 119.4° |
| C3 | C2 | H15 | 118.1° | 120.3° |
| C15 | C16 | N2 | 117.5° | 119.9° |
| C15 | C16 | N4 | 124.1° | 120.1° |
| C16 | C15 | H4 | 123.0° | 119.9° |
| N2 | C16 | N4 | 117.9° | 120.0° |
| C6 | C1 | C2 | 114.7° | 121.1° |
| C6 | C1 | C11 | 128.3° | 119.4° |
| C1 | C6 | H17 | 118.9° | 119.2° |
| C2 | C1 | C11 | 116.8° | 119.5° |
| C1 | C2 | H15 | 118.1° | 120.2° |
| C16 | N4 | C18 | 118.0° | 111.0° |
| C16 | N4 | C22 | 123.9° | 111.0° |
| C1 | C11 | C12 | 122.5° | 120.2° |
| C1 | C11 | C10 | 124.8° | 120.1° |
| C18 | N4 | C22 | 118.0° | 111.2° |
| N4 | C18 | C19 | 110.5° | 109.5° |
| N4 | C18 | H6 | 109.2° | 109.5° |
| N4 | C18 | H7 | 109.2° | 109.5° |
| N4 | C22 | C21 | 105.5° | 109.5° |
| N4 | C22 | H13 | 110.4° | 109.5° |
| N4 | C22 | H14 | 110.4° | 109.5° |
| C18 | C19 | N6 | 99.4° | 109.5° |
| C18 | C19 | C20 | 107.2° | 109.3° |
| C19 | C18 | H6 | 109.2° | 109.4° |
| C19 | C18 | H7 | 109.2° | 109.4° |
| C18 | C19 | H8 | 110.6° | 109.5° |
| C12 | C11 | C10 | 112.7° | 119.7° |
| C11 | C12 | F2 | 127.3° | 120.1° |
| C11 | C12 | C14 | 124.9° | 119.9° |
| C11 | C10 | F1 | 124.7° | 120.1° |
| C11 | C10 | C9 | 122.0° | 119.8° |
| C22 | C21 | C20 | 109.0° | 109.3° |
| C22 | C21 | H11 | 109.6° | 109.5° |
| C22 | C21 | H12 | 109.6° | 109.5° |
| C21 | C22 | H13 | 110.5° | 109.5° |
| C21 | C22 | H14 | 110.4° | 109.4° |
| N6 | C19 | C20 | 117.2° | 109.5° |
| N6 | C19 | H8 | 111.4° | 109.5° |
| C19 | N6 | H19 | 109.5° | 111.0° |
| C19 | N6 | H20 | 109.4° | 111.1° |
| C19 | C20 | C21 | 122.1° | 109.2° |
| C20 | C19 | H8 | 110.3° | 109.6° |
| C19 | C20 | H9 | 106.2° | 109.5° |
| C19 | C20 | H10 | 106.2° | 109.5° |
| F2 | C12 | C14 | 107.7° | 120.0° |
| F1 | C10 | C9 | 113.3° | 120.1° |
| C21 | C20 | H9 | 106.2° | 109.5° |
| C21 | C20 | H10 | 106.2° | 109.6° |
| C20 | C21 | H11 | 109.6° | 109.5° |
| C20 | C21 | H12 | 109.6° | 109.5° |
| C12 | C14 | C8 | 122.1° | 120.1° |
| C12 | C14 | H1 | 119.0° | 119.9° |
| C10 | C9 | C8 | 123.2° | 120.2° |
| C10 | C9 | H3 | 118.4° | 119.9° |
| C14 | C8 | C9 | 115.2° | 120.3° |
| C8 | C14 | H1 | 119.0° | 119.9° |
| C14 | C8 | H2 | 122.4° | 119.9° |
| C9 | C8 | H2 | 122.4° | 119.9° |
| C8 | C9 | H3 | 118.4° | 119.9° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.4° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.4° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H19 | N6 | H20 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | N1 | C7 | H18 | 180.0° | 179.6° |
| N1 | N5 | C4 | C5 | 179.0° | 180.0° |
| N1 | N5 | C4 | C3 | 0.1° | 0.4° |
| N5 | N1 | C7 | C17 | 179.5° | 179.8° |
| N5 | N1 | C7 | C3 | 0.0° | 0.1° |
| C7 | N1 | N5 | C4 | 0.1° | 0.3° |
| N1 | C7 | C17 | C13 | 0.3° | 25.1° |
| N1 | C7 | C3 | C4 | 0.1° | 0.1° |
| N1 | C7 | C17 | C3 | 179.4° | 179.9° |
| N1 | C7 | C17 | N2 | 179.7° | 155.0° |
| N1 | C7 | C3 | C2 | 178.6° | 179.9° |
| N5 | C4 | C5 | C3 | 178.8° | 179.7° |
| N5 | C4 | C3 | C7 | 0.1° | 0.3° |
| N5 | C4 | C5 | C6 | 178.3° | 180.0° |
| N5 | C4 | C3 | C2 | 178.7° | 179.8° |
| N5 | C4 | C5 | H16 | 1.6° | 0.3° |
| C4 | N5 | N1 | H18 | 179.9° | 180.0° |
| N3 | C13 | C17 | H5 | 180.0° | 179.5° |
| N3 | C13 | C17 | C7 | 179.5° | 179.7° |
| N3 | C13 | C17 | N2 | 0.6° | 0.3° |
| C13 | N3 | C15 | C16 | 0.5° | 0.6° |
| C13 | N3 | C15 | H4 | 179.5° | 179.7° |
| C17 | C13 | N3 | C15 | 0.5° | 0.6° |
| C13 | C17 | C7 | N2 | 179.9° | 180.0° |
| C13 | C17 | C7 | C3 | 179.2° | 155.0° |
| C13 | C17 | N2 | C16 | 0.3° | 0.0° |
| N3 | C15 | C16 | H4 | 180.0° | 179.7° |
| N3 | C15 | C16 | N2 | 1.3° | 0.3° |
| N3 | C15 | C16 | N4 | 170.6° | 179.8° |
| C15 | N3 | C13 | H5 | 179.5° | 180.0° |
| C5 | C4 | C3 | C7 | 179.2° | 180.0° |
| C4 | C5 | C6 | H16 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C4 | C5 | C6 | H17 | 180.0° | 179.9° |
| C4 | C3 | C7 | C17 | 179.4° | 180.0° |
| C4 | C3 | C7 | C2 | 178.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.4° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | H15 | 179.8° | 180.0° |
| C3 | C4 | C5 | H16 | 179.6° | 180.0° |
| C17 | C7 | C3 | C2 | 1.9° | 0.2° |
| C7 | C17 | N2 | C16 | 179.6° | 180.0° |
| C7 | C17 | C13 | H5 | 0.5° | 0.3° |
| C17 | C7 | N1 | H18 | 0.5° | 0.1° |
| C3 | C7 | C17 | N2 | 0.9° | 24.9° |
| C7 | C3 | C2 | C1 | 178.4° | 179.9° |
| C7 | C3 | C2 | H15 | 1.6° | 0.2° |
| C3 | C7 | N1 | H18 | 180.0° | 179.8° |
| C17 | N2 | C16 | C15 | 1.3° | 0.0° |
| C17 | N2 | C16 | N4 | 171.1° | 180.0° |
| N2 | C17 | C13 | H5 | 179.4° | 179.8° |
| C5 | C6 | C1 | H17 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.6° | 0.6° |
| C5 | C6 | C1 | C11 | 174.8° | 179.7° |
| C3 | C2 | C1 | C6 | 0.7° | 0.3° |
| C3 | C2 | C1 | H15 | 180.0° | 179.9° |
| C3 | C2 | C1 | C11 | 175.2° | 180.0° |
| C15 | C16 | N2 | N4 | 172.4° | 180.0° |
| C15 | C16 | N4 | C18 | 7.6° | 0.0° |
| C15 | C16 | N4 | C22 | 175.3° | 124.2° |
| N2 | C16 | N4 | C18 | 164.3° | 180.0° |
| N2 | C16 | N4 | C22 | 12.8° | 55.7° |
| N2 | C16 | C15 | H4 | 178.7° | 180.0° |
| C6 | C1 | C2 | C11 | 175.9° | 179.7° |
| C6 | C1 | C11 | C12 | 32.4° | 65.3° |
| C6 | C1 | C11 | C10 | 148.4° | 114.2° |
| C6 | C1 | C2 | H15 | 179.3° | 179.8° |
| C1 | C6 | C5 | H16 | 179.9° | 179.8° |
| C2 | C1 | C11 | C12 | 142.9° | 115.0° |
| C2 | C1 | C11 | C10 | 36.3° | 65.5° |
| C2 | C1 | C6 | H17 | 179.5° | 180.0° |
| C16 | N4 | C18 | C22 | 177.2° | 124.1° |
| C16 | N4 | C18 | C19 | 114.1° | 174.1° |
| C16 | N4 | C22 | C21 | 110.6° | 174.2° |
| N4 | C16 | C15 | H4 | 9.4° | 0.0° |
| C16 | N4 | C18 | H6 | 6.1° | 65.9° |
| C16 | N4 | C18 | H7 | 125.8° | 54.1° |
| C16 | N4 | C22 | H13 | 130.0° | 54.2° |
| C16 | N4 | C22 | H14 | 8.7° | 65.9° |
| C1 | C11 | C12 | C10 | 179.3° | 179.5° |
| C1 | C11 | C12 | F2 | 3.8° | 0.5° |
| C1 | C11 | C10 | F1 | 3.0° | 0.3° |
| C1 | C11 | C12 | C14 | 179.8° | 180.0° |
| C1 | C11 | C10 | C9 | 180.0° | 179.8° |
| C11 | C1 | C2 | H15 | 4.7° | 0.1° |
| C11 | C1 | C6 | H17 | 5.2° | 0.3° |
| N4 | C18 | C19 | H6 | 120.2° | 120.0° |
| N4 | C18 | C19 | H7 | 120.2° | 120.1° |
| C18 | N4 | C22 | C21 | 66.5° | 61.7° |
| N4 | C18 | C19 | N6 | 165.5° | 60.8° |
| N4 | C18 | C19 | C20 | 43.0° | 59.1° |
| N4 | C18 | H6 | H7 | 119.5° | 120.0° |
| N4 | C18 | C19 | H8 | 77.3° | 179.1° |
| C18 | N4 | C22 | H13 | 52.9° | 178.3° |
| C18 | N4 | C22 | H14 | 174.2° | 58.2° |
| C22 | N4 | C18 | C19 | 63.2° | 61.7° |
| N4 | C22 | C21 | H13 | 119.4° | 120.1° |
| N4 | C22 | C21 | H14 | 119.4° | 120.0° |
| N4 | C22 | C21 | C20 | 51.8° | 59.1° |
| C22 | N4 | C18 | H6 | 176.7° | 58.2° |
| C22 | N4 | C18 | H7 | 57.0° | 178.2° |
| N4 | C22 | C21 | H11 | 171.7° | 179.2° |
| N4 | C22 | C21 | H12 | 68.1° | 60.8° |
| N4 | C22 | H13 | H14 | 121.8° | 120.0° |
| C18 | C19 | N6 | C20 | 115.0° | 119.8° |
| C18 | C19 | N6 | H8 | 116.6° | 120.1° |
| C18 | C19 | C20 | H8 | 120.4° | 119.9° |
| C18 | C19 | C20 | C21 | 40.8° | 57.6° |
| C19 | C18 | H6 | H7 | 119.5° | 119.9° |
| C18 | C19 | C20 | H9 | 162.6° | 62.3° |
| C18 | C19 | C20 | H10 | 81.0° | 177.6° |
| C18 | C19 | N6 | H19 | 180.0° | 60.0° |
| C18 | C19 | N6 | H20 | 60.0° | 63.9° |
| C11 | C12 | F2 | C14 | 176.9° | 179.4° |
| C12 | C11 | C10 | F1 | 176.2° | 179.8° |
| C12 | C11 | C10 | C9 | 0.8° | 0.3° |
| C11 | C12 | C14 | C8 | 0.5° | 0.6° |
| C11 | C12 | C14 | H1 | 179.5° | 179.8° |
| C10 | C11 | C12 | F2 | 175.5° | 180.0° |
| C11 | C10 | F1 | C9 | 177.2° | 179.9° |
| C10 | C11 | C12 | C14 | 0.9° | 0.6° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H3 | 179.8° | 180.0° |
| C22 | C21 | C20 | C19 | 46.8° | 57.6° |
| C22 | C21 | C20 | H11 | 119.9° | 120.0° |
| C22 | C21 | C20 | H12 | 119.9° | 120.0° |
| C22 | C21 | C20 | H9 | 168.6° | 62.2° |
| C22 | C21 | C20 | H10 | 75.0° | 177.6° |
| C22 | C21 | H11 | H12 | 120.2° | 120.1° |
| C21 | C22 | H13 | H14 | 121.8° | 119.9° |
| N6 | C19 | C20 | H8 | 128.9° | 120.1° |
| N6 | C19 | C20 | C21 | 151.4° | 62.3° |
| N6 | C19 | C18 | H6 | 74.4° | 179.2° |
| N6 | C19 | C18 | H7 | 45.3° | 59.3° |
| N6 | C19 | C20 | H9 | 86.8° | 177.8° |
| N6 | C19 | C20 | H10 | 29.7° | 57.7° |
| C19 | N6 | H19 | H20 | 120.0° | 124.0° |
| C19 | C20 | C21 | H9 | 121.8° | 119.9° |
| C19 | C20 | C21 | H10 | 121.8° | 119.9° |
| C20 | C19 | C18 | H6 | 163.2° | 60.9° |
| C20 | C19 | C18 | H7 | 77.2° | 179.2° |
| C19 | C20 | H9 | H10 | 114.3° | 120.1° |
| C19 | C20 | C21 | H11 | 166.7° | 177.6° |
| C19 | C20 | C21 | H12 | 73.1° | 62.3° |
| C20 | C19 | N6 | H19 | 65.0° | 179.8° |
| C20 | C19 | N6 | H20 | 175.0° | 55.8° |
| F2 | C12 | C14 | C8 | 176.5° | 180.0° |
| F2 | C12 | C14 | H1 | 3.5° | 0.3° |
| F1 | C10 | C9 | C8 | 177.1° | 179.9° |
| F1 | C10 | C9 | H3 | 2.9° | 0.0° |
| C21 | C20 | C19 | H8 | 79.6° | 177.6° |
| C21 | C20 | H9 | H10 | 114.3° | 120.2° |
| C20 | C21 | H11 | H12 | 120.2° | 120.0° |
| C20 | C21 | C22 | H13 | 67.6° | 179.2° |
| C20 | C21 | C22 | H14 | 171.1° | 60.8° |
| C12 | C14 | C8 | H1 | 180.0° | 179.7° |
| C12 | C14 | C8 | C9 | 0.1° | 0.3° |
| C12 | C14 | C8 | H2 | 179.9° | 179.8° |
| C10 | C9 | C8 | C14 | 0.3° | 0.0° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C10 | C9 | C8 | H2 | 179.7° | 179.9° |
| C14 | C8 | C9 | H2 | 180.0° | 179.9° |
| C14 | C8 | C9 | H3 | 179.7° | 180.0° |
| C9 | C8 | C14 | H1 | 179.8° | 180.0° |
| H1 | C14 | C8 | H2 | 0.1° | 0.1° |
| H2 | C8 | C9 | H3 | 0.2° | 0.0° |
| H6 | C18 | C19 | H8 | 42.9° | 59.1° |
| H7 | C18 | C19 | H8 | 162.6° | 60.8° |
| H8 | C19 | C20 | H9 | 42.2° | 57.7° |
| H8 | C19 | C20 | H10 | 158.6° | 62.4° |
| H8 | C19 | N6 | H19 | 63.4° | 60.0° |
| H8 | C19 | N6 | H20 | 56.6° | 176.0° |
| H9 | C20 | C21 | H11 | 71.5° | 57.7° |
| H9 | C20 | C21 | H12 | 48.6° | 177.8° |
| H10 | C20 | C21 | H11 | 45.0° | 62.4° |
| H10 | C20 | C21 | H12 | 165.1° | 57.6° |
| H11 | C21 | C22 | H13 | 52.4° | 60.8° |
| H11 | C21 | C22 | H14 | 68.9° | 59.2° |
| H12 | C21 | C22 | H13 | 172.5° | 59.2° |
| H12 | C21 | C22 | H14 | 51.2° | 179.2° |
| H16 | C5 | C6 | H17 | 0.1° | 0.3° |
