7XQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C4 | sing | 1.38Å | 1.48Å | |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| N7 | C6 | sing | 1.35Å | 1.38Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.31Å | Aromatic |
| C6 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C21 | sing | 1.41Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| F20 | C19 | sing | 1.40Å | 1.39Å | |
| N9 | C21 | sing | 1.37Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.47Å | 1.48Å | |
| C21 | N1 | doub | 1.33Å | 1.39Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | C10 | sing | 1.54Å | 1.34Å | |
| C11 | C13 | sing | 1.54Å | 1.60Å | |
| C11 | O12 | sing | 1.43Å | 1.47Å | |
| C16 | C15 | sing | 1.53Å | 1.61Å | |
| C16 | C17 | sing | 1.53Å | 1.58Å | |
| C19 | C10 | sing | 1.54Å | 1.66Å | |
| C19 | C15 | sing | 1.55Å | 1.35Å | |
| C13 | C15 | sing | 1.55Å | 1.59Å | |
| C13 | O14 | sing | 1.43Å | 1.34Å | |
| C17 | O18 | sing | 1.43Å | 1.41Å | |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| O12 | H14 | sing | 0.97Å | 0.95Å | |
| O14 | H15 | sing | 0.97Å | 0.95Å | |
| O18 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C4 | C6 | 121.0° | 120.8° |
| N5 | C4 | N3 | 120.9° | 120.8° |
| C4 | N5 | H12 | 109.5° | 120.0° |
| C4 | N5 | H13 | 109.5° | 120.0° |
| C8 | N7 | C6 | 107.8° | 109.4° |
| N7 | C8 | N9 | 110.3° | 110.0° |
| N7 | C8 | H2 | 124.9° | 125.0° |
| N7 | C6 | C4 | 135.0° | 134.7° |
| N7 | C6 | C21 | 106.9° | 107.2° |
| C8 | N9 | C21 | 107.8° | 107.4° |
| C8 | N9 | C10 | 126.3° | 126.3° |
| N9 | C8 | H2 | 124.8° | 125.0° |
| C4 | C6 | C21 | 118.2° | 118.2° |
| C6 | C4 | N3 | 118.1° | 118.4° |
| C6 | C21 | N9 | 107.2° | 106.0° |
| C6 | C21 | N1 | 120.3° | 119.1° |
| C4 | N3 | C2 | 122.0° | 121.2° |
| F20 | C19 | C10 | 109.7° | 110.5° |
| F20 | C19 | C15 | 110.2° | 110.5° |
| F20 | C19 | H11 | 111.6° | 110.5° |
| C21 | N9 | C10 | 126.0° | 126.3° |
| N9 | C21 | N1 | 132.5° | 134.9° |
| N9 | C10 | C11 | 110.8° | 110.0° |
| N9 | C10 | C19 | 110.8° | 110.1° |
| N9 | C10 | H3 | 110.1° | 110.0° |
| C21 | N1 | C2 | 119.8° | 120.6° |
| N3 | C2 | N1 | 121.6° | 122.5° |
| N3 | C2 | H1 | 119.2° | 118.7° |
| C10 | C11 | C13 | 105.0° | 106.6° |
| C10 | C11 | O12 | 110.6° | 110.1° |
| C11 | C10 | C19 | 104.9° | 106.6° |
| C11 | C10 | H3 | 112.3° | 110.0° |
| C10 | C11 | H4 | 112.2° | 110.1° |
| C13 | C11 | O12 | 110.2° | 110.0° |
| C11 | C13 | C15 | 105.2° | 104.2° |
| C11 | C13 | O14 | 110.2° | 110.5° |
| C13 | C11 | H4 | 108.5° | 110.0° |
| C11 | C13 | H5 | 109.0° | 110.5° |
| O12 | C11 | H4 | 110.2° | 110.1° |
| C11 | O12 | H14 | 109.5° | 114.0° |
| C15 | C16 | C17 | 111.9° | 109.4° |
| C16 | C15 | C19 | 110.6° | 110.9° |
| C16 | C15 | C13 | 111.2° | 110.8° |
| C16 | C15 | H6 | 108.9° | 110.7° |
| C15 | C16 | H7 | 108.9° | 109.5° |
| C15 | C16 | H8 | 108.9° | 109.4° |
| C16 | C17 | O18 | 108.7° | 109.5° |
| C17 | C16 | H7 | 108.9° | 109.5° |
| C17 | C16 | H8 | 108.9° | 109.5° |
| C16 | C17 | H9 | 109.6° | 109.5° |
| C16 | C17 | H10 | 109.7° | 109.5° |
| C10 | C19 | C15 | 104.6° | 104.2° |
| C19 | C10 | H3 | 107.8° | 110.1° |
| C10 | C19 | H11 | 108.0° | 110.5° |
| C19 | C15 | C13 | 104.3° | 102.7° |
| C19 | C15 | H6 | 112.8° | 110.7° |
| C15 | C19 | H11 | 112.4° | 110.5° |
| C15 | C13 | O14 | 110.1° | 110.5° |
| C15 | C13 | H5 | 109.1° | 110.5° |
| C13 | C15 | H6 | 109.1° | 110.8° |
| O14 | C13 | H5 | 112.9° | 110.5° |
| C13 | O14 | H15 | 109.5° | 114.0° |
| O18 | C17 | H9 | 109.7° | 109.5° |
| O18 | C17 | H10 | 109.7° | 109.4° |
| C17 | O18 | H16 | 109.5° | 114.0° |
| N1 | C2 | H1 | 119.2° | 118.8° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H12 | N5 | H13 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C4 | C6 | N7 | 0.0° | 0.1° |
| N5 | C4 | C6 | N3 | 180.0° | 179.9° |
| N5 | C4 | C6 | C21 | 180.0° | 179.8° |
| N5 | C4 | N3 | C2 | 180.0° | 180.0° |
| C4 | N5 | H12 | H13 | 120.0° | 180.0° |
| N7 | C8 | N9 | H2 | 180.0° | 180.0° |
| C8 | N7 | C6 | C4 | 180.0° | 180.0° |
| C8 | N7 | C6 | C21 | 0.0° | 0.2° |
| N7 | C8 | N9 | C21 | 0.0° | 0.0° |
| N7 | C8 | N9 | C10 | 179.9° | 180.0° |
| C6 | N7 | C8 | N9 | 0.0° | 0.1° |
| N7 | C6 | C4 | C21 | 180.0° | 179.7° |
| N7 | C6 | C4 | N3 | 180.0° | 180.0° |
| N7 | C6 | C21 | N9 | 0.0° | 0.2° |
| N7 | C6 | C21 | N1 | 180.0° | 179.9° |
| C6 | N7 | C8 | H2 | 180.0° | 179.8° |
| C8 | N9 | C21 | C6 | 0.0° | 0.1° |
| C8 | N9 | C21 | C10 | 179.9° | 180.0° |
| C8 | N9 | C21 | N1 | 180.0° | 179.7° |
| C8 | N9 | C10 | C11 | 29.0° | 57.9° |
| C8 | N9 | C10 | C19 | 87.0° | 59.3° |
| C8 | N9 | C10 | H3 | 153.9° | 179.2° |
| C4 | C6 | C21 | N9 | 180.0° | 180.0° |
| C4 | C6 | C21 | N1 | 0.0° | 0.3° |
| C6 | C4 | N3 | C2 | 0.1° | 0.1° |
| C6 | C4 | N5 | H12 | 180.0° | 179.9° |
| C6 | C4 | N5 | H13 | 60.0° | 0.0° |
| C21 | C6 | C4 | N3 | 0.0° | 0.3° |
| C6 | C21 | N9 | N1 | 179.9° | 179.6° |
| C6 | C21 | N9 | C10 | 179.9° | 179.8° |
| C6 | C21 | N1 | C2 | 0.1° | 0.0° |
| C4 | N3 | C2 | N1 | 0.1° | 0.2° |
| C4 | N3 | C2 | H1 | 179.8° | 180.0° |
| N3 | C4 | N5 | H12 | 0.0° | 0.0° |
| N3 | C4 | N5 | H13 | 120.0° | 179.9° |
| F20 | C19 | C10 | N9 | 44.3° | 24.3° |
| F20 | C19 | C10 | C11 | 75.3° | 95.1° |
| F20 | C19 | C15 | C16 | 34.2° | 37.7° |
| F20 | C19 | C10 | C15 | 118.2° | 118.6° |
| F20 | C19 | C10 | H11 | 121.9° | 122.7° |
| F20 | C19 | C15 | H11 | 125.2° | 122.6° |
| F20 | C19 | C15 | C13 | 85.4° | 80.7° |
| F20 | C19 | C10 | H3 | 164.8° | 145.6° |
| F20 | C19 | C15 | H6 | 156.3° | 161.0° |
| C21 | N9 | C10 | C11 | 150.8° | 122.1° |
| C21 | N9 | C10 | C19 | 93.2° | 120.6° |
| N9 | C21 | N1 | C2 | 180.0° | 179.6° |
| C21 | N9 | C8 | H2 | 180.0° | 180.0° |
| C21 | N9 | C10 | H3 | 26.0° | 0.8° |
| C10 | N9 | C21 | N1 | 0.1° | 0.2° |
| N9 | C10 | C11 | C19 | 119.6° | 119.4° |
| N9 | C10 | C11 | H3 | 123.6° | 121.3° |
| N9 | C10 | C11 | C13 | 149.3° | 119.3° |
| N9 | C10 | C11 | O12 | 91.9° | 121.4° |
| N9 | C10 | C19 | H3 | 120.5° | 121.4° |
| N9 | C10 | C19 | C15 | 162.5° | 142.9° |
| C10 | N9 | C8 | H2 | 0.1° | 0.0° |
| N9 | C10 | C11 | H4 | 31.6° | 0.1° |
| N9 | C10 | C19 | H11 | 77.6° | 98.4° |
| C21 | N1 | C2 | N3 | 0.1° | 0.2° |
| C21 | N1 | C2 | H1 | 179.8° | 180.0° |
| N3 | C2 | N1 | H1 | 180.0° | 179.7° |
| C10 | C11 | C13 | O12 | 119.1° | 119.3° |
| C10 | C11 | C13 | H4 | 120.2° | 119.3° |
| C10 | C11 | O12 | H4 | 124.7° | 121.5° |
| C11 | C10 | C19 | H3 | 119.9° | 119.3° |
| C11 | C10 | C19 | C15 | 42.9° | 23.6° |
| C10 | C11 | C13 | C15 | 11.6° | 23.6° |
| C10 | C11 | C13 | O14 | 107.0° | 142.3° |
| C10 | C11 | C13 | H5 | 128.6° | 95.1° |
| C11 | C10 | C19 | H11 | 162.8° | 142.3° |
| C10 | C11 | O12 | H14 | 180.0° | 180.0° |
| C13 | C11 | O12 | H4 | 119.7° | 121.4° |
| C11 | C13 | C15 | C16 | 135.3° | 156.4° |
| C13 | C11 | C10 | C19 | 29.7° | 0.0° |
| C11 | C13 | C15 | C19 | 16.1° | 37.9° |
| C11 | C13 | C15 | O14 | 118.7° | 118.7° |
| C11 | C13 | C15 | H5 | 116.9° | 118.7° |
| C11 | C13 | O14 | H5 | 122.1° | 122.6° |
| C13 | C11 | C10 | H3 | 87.1° | 119.4° |
| C11 | C13 | C15 | H6 | 104.6° | 80.3° |
| C13 | C11 | O12 | H14 | 64.3° | 62.9° |
| C11 | C13 | O14 | H15 | 180.0° | 61.5° |
| O12 | C11 | C10 | C19 | 148.6° | 119.3° |
| O12 | C11 | C13 | C15 | 130.7° | 95.7° |
| O12 | C11 | C13 | O14 | 12.1° | 23.0° |
| O12 | C11 | C10 | H3 | 31.8° | 0.1° |
| O12 | C11 | C13 | H5 | 112.3° | 145.6° |
| C15 | C16 | C17 | H7 | 120.4° | 120.0° |
| C15 | C16 | C17 | H8 | 120.4° | 119.9° |
| C16 | C15 | C19 | C10 | 152.0° | 156.3° |
| C16 | C15 | C19 | C13 | 119.6° | 118.4° |
| C16 | C15 | C19 | H6 | 122.2° | 123.3° |
| C16 | C15 | C13 | H6 | 120.1° | 123.2° |
| C16 | C15 | C13 | O14 | 106.0° | 84.9° |
| C15 | C16 | C17 | O18 | 102.7° | 180.0° |
| C16 | C15 | C13 | H5 | 18.4° | 37.7° |
| C15 | C16 | H7 | H8 | 118.9° | 120.0° |
| C15 | C16 | C17 | H9 | 137.4° | 60.0° |
| C15 | C16 | C17 | H10 | 17.2° | 60.1° |
| C16 | C15 | C19 | H11 | 91.1° | 85.0° |
| C17 | C16 | C15 | C19 | 101.0° | 179.9° |
| C17 | C16 | C15 | C13 | 143.6° | 66.5° |
| C16 | C17 | O18 | H9 | 119.9° | 120.0° |
| C16 | C17 | O18 | H10 | 119.9° | 120.0° |
| C17 | C16 | C15 | H6 | 23.4° | 56.8° |
| C17 | C16 | H7 | H8 | 118.9° | 120.0° |
| C16 | C17 | H9 | H10 | 120.3° | 120.1° |
| C16 | C17 | O18 | H16 | 180.0° | 180.0° |
| C10 | C19 | C15 | H11 | 116.9° | 118.7° |
| C10 | C19 | C15 | C13 | 32.5° | 37.9° |
| C19 | C10 | C11 | H4 | 87.9° | 119.2° |
| C10 | C19 | C15 | H6 | 85.8° | 80.4° |
| C19 | C15 | C13 | H6 | 120.7° | 118.3° |
| C19 | C15 | C13 | O14 | 134.9° | 156.6° |
| C15 | C19 | C10 | H3 | 77.0° | 95.7° |
| C19 | C15 | C13 | H5 | 100.7° | 80.8° |
| C19 | C15 | C16 | H7 | 138.6° | 59.9° |
| C19 | C15 | C16 | H8 | 19.3° | 60.2° |
| C15 | C13 | O14 | H5 | 122.2° | 122.6° |
| C15 | C13 | C11 | H4 | 108.5° | 142.9° |
| C13 | C15 | C16 | H7 | 23.2° | 53.5° |
| C13 | C15 | C16 | H8 | 96.1° | 173.6° |
| C13 | C15 | C19 | H11 | 149.4° | 156.6° |
| C15 | C13 | O14 | H15 | 64.4° | 176.2° |
| O14 | C13 | C11 | H4 | 132.8° | 98.4° |
| O14 | C13 | C15 | H6 | 14.1° | 38.3° |
| O18 | C17 | C16 | H7 | 17.7° | 60.0° |
| O18 | C17 | C16 | H8 | 136.9° | 60.0° |
| O18 | C17 | H9 | H10 | 120.4° | 119.9° |
| H3 | C10 | C11 | H4 | 155.3° | 121.4° |
| H3 | C10 | C19 | H11 | 42.9° | 23.0° |
| H4 | C11 | C13 | H5 | 8.4° | 24.2° |
| H4 | C11 | O12 | H14 | 55.4° | 58.5° |
| H5 | C13 | C15 | H6 | 138.5° | 160.9° |
| H5 | C13 | O14 | H15 | 57.9° | 61.1° |
| H6 | C15 | C16 | H7 | 97.0° | 176.8° |
| H6 | C15 | C16 | H8 | 143.7° | 63.2° |
| H6 | C15 | C19 | H11 | 31.1° | 38.4° |
| H7 | C16 | C17 | H9 | 102.2° | 180.0° |
| H7 | C16 | C17 | H10 | 137.6° | 59.9° |
| H8 | C16 | C17 | H9 | 17.0° | 59.9° |
| H8 | C16 | C17 | H10 | 103.2° | 180.0° |
| H9 | C17 | O18 | H16 | 60.1° | 60.0° |
| H10 | C17 | O18 | H16 | 60.1° | 60.0° |
