A1BU6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C7 | sing | 1.56Å | 1.58Å | |
| C14 | C11 | sing | 1.55Å | 1.56Å | |
| C7 | C5 | sing | 1.52Å | 1.53Å | |
| C7 | N9 | sing | 1.48Å | 1.50Å | |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C11 | O13 | sing | 1.43Å | 1.45Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| N9 | C10 | sing | 1.47Å | 1.48Å | |
| N9 | C15 | sing | 1.35Å | 1.37Å | |
| O16 | C15 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | O13 | sing | 1.36Å | 1.36Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.55Å | |
| C22 | C17 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C19 | F20 | sing | 1.40Å | 1.39Å | |
| C19 | F21 | sing | 1.40Å | 1.40Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C14 | C11 | 98.1° | 99.7° |
| C14 | C7 | C5 | 103.9° | 105.5° |
| C14 | C7 | N9 | 103.3° | 103.2° |
| C14 | C7 | H5 | 112.3° | 114.6° |
| C7 | C14 | H13 | 112.2° | 111.4° |
| C7 | C14 | H14 | 112.2° | 111.4° |
| C14 | C11 | C10 | 97.9° | 102.6° |
| C14 | C11 | O13 | 113.3° | 106.5° |
| C14 | C11 | H6 | 111.6° | 113.3° |
| C11 | C14 | H13 | 112.3° | 111.4° |
| C11 | C14 | H14 | 112.2° | 111.4° |
| C5 | C7 | N9 | 109.9° | 105.1° |
| C7 | C5 | C6 | 120.8° | 120.0° |
| C7 | C5 | C4 | 119.0° | 119.4° |
| C5 | C7 | H5 | 113.1° | 113.6° |
| C7 | N9 | C10 | 105.9° | 107.4° |
| C7 | N9 | C15 | 126.4° | 126.3° |
| N9 | C7 | H5 | 113.5° | 113.7° |
| C10 | C11 | O13 | 107.7° | 108.9° |
| C11 | C10 | N9 | 107.5° | 107.1° |
| C10 | C11 | H6 | 112.1° | 112.6° |
| C11 | C10 | H11 | 110.0° | 109.9° |
| C11 | C10 | H12 | 110.0° | 109.8° |
| C11 | O13 | C4 | 120.1° | 117.9° |
| O13 | C11 | H6 | 113.3° | 112.4° |
| C5 | C6 | C1 | 119.6° | 119.8° |
| C6 | C5 | C4 | 120.2° | 120.7° |
| C5 | C6 | H4 | 120.2° | 120.1° |
| C6 | C1 | C2 | 120.6° | 119.9° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | H4 | 120.2° | 120.1° |
| C5 | C4 | O13 | 119.1° | 121.5° |
| C5 | C4 | C3 | 120.4° | 119.3° |
| C10 | N9 | C15 | 127.7° | 126.2° |
| N9 | C10 | H11 | 109.9° | 110.0° |
| N9 | C10 | H12 | 110.0° | 109.9° |
| N9 | C15 | O16 | 115.8° | 120.0° |
| N9 | C15 | C17 | 125.4° | 120.0° |
| O16 | C15 | C17 | 118.8° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.3° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | H2 | 120.0° | 119.8° |
| O13 | C4 | C3 | 120.5° | 119.2° |
| C4 | C3 | C2 | 119.2° | 120.0° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C15 | C17 | C22 | 110.1° | 109.5° |
| C15 | C17 | C19 | 109.6° | 109.4° |
| C15 | C17 | C18 | 109.5° | 109.4° |
| C22 | C17 | C19 | 106.0° | 109.5° |
| C22 | C17 | C18 | 112.8° | 109.5° |
| C17 | C22 | H15 | 109.5° | 109.5° |
| C17 | C22 | H16 | 109.5° | 109.5° |
| C17 | C22 | H17 | 109.4° | 109.5° |
| C3 | C2 | H2 | 120.0° | 119.9° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C19 | C17 | C18 | 108.8° | 109.5° |
| C17 | C19 | F20 | 110.2° | 109.5° |
| C17 | C19 | F21 | 113.4° | 109.4° |
| C17 | C19 | H10 | 107.2° | 109.4° |
| C17 | C18 | H7 | 109.5° | 109.5° |
| C17 | C18 | H8 | 109.5° | 109.4° |
| C17 | C18 | H9 | 109.5° | 109.5° |
| F20 | C19 | F21 | 107.7° | 109.5° |
| F20 | C19 | H10 | 109.2° | 109.5° |
| F21 | C19 | H10 | 109.0° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.4° |
| H7 | C18 | H9 | 109.5° | 109.4° |
| H8 | C18 | H9 | 109.4° | 109.5° |
| H11 | C10 | H12 | 109.5° | 110.1° |
| H13 | C14 | H14 | 109.4° | 111.2° |
| H15 | C22 | H16 | 109.5° | 109.4° |
| H15 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C14 | C11 | H13 | 118.1° | 117.7° |
| C7 | C14 | C11 | H14 | 118.1° | 117.6° |
| C14 | C7 | C5 | N9 | 109.9° | 108.7° |
| C14 | C7 | C5 | H5 | 122.0° | 126.3° |
| C14 | C7 | N9 | H5 | 121.9° | 124.8° |
| C7 | C14 | C11 | C10 | 49.8° | 39.3° |
| C7 | C14 | C11 | O13 | 63.3° | 75.0° |
| C14 | C7 | C5 | C6 | 134.0° | 147.1° |
| C14 | C7 | C5 | C4 | 44.3° | 32.8° |
| C14 | C7 | N9 | C10 | 20.3° | 31.6° |
| C14 | C7 | N9 | C15 | 159.7° | 148.4° |
| C7 | C14 | C11 | H6 | 167.4° | 160.9° |
| C7 | C14 | H13 | H14 | 125.3° | 124.8° |
| C11 | C14 | C7 | C5 | 70.4° | 66.3° |
| C11 | C14 | C7 | N9 | 44.3° | 43.8° |
| C14 | C11 | C10 | O13 | 117.6° | 112.6° |
| C14 | C11 | C10 | H6 | 117.1° | 122.1° |
| C14 | C11 | O13 | H6 | 128.4° | 124.6° |
| C14 | C11 | C10 | N9 | 40.1° | 21.7° |
| C14 | C11 | O13 | C4 | 22.3° | 46.0° |
| C11 | C14 | C7 | H5 | 167.0° | 168.0° |
| C14 | C11 | C10 | H11 | 159.8° | 141.1° |
| C14 | C11 | C10 | H12 | 79.6° | 97.6° |
| C11 | C14 | H13 | H14 | 125.3° | 124.9° |
| C5 | C7 | N9 | H5 | 127.7° | 124.9° |
| C7 | C5 | C6 | C4 | 178.3° | 179.9° |
| C7 | C5 | C6 | C1 | 178.8° | 179.5° |
| C5 | C7 | N9 | C10 | 90.1° | 78.7° |
| C5 | C7 | N9 | C15 | 90.0° | 101.2° |
| C7 | C5 | C4 | O13 | 0.5° | 0.3° |
| C7 | C5 | C4 | C3 | 178.8° | 179.8° |
| C7 | C5 | C6 | H4 | 1.2° | 0.0° |
| C5 | C7 | C14 | H13 | 47.7° | 51.4° |
| C5 | C7 | C14 | H14 | 171.4° | 176.1° |
| C7 | N9 | C10 | C11 | 12.6° | 6.1° |
| N9 | C7 | C5 | C6 | 116.0° | 104.2° |
| N9 | C7 | C5 | C4 | 65.6° | 75.9° |
| C7 | N9 | C10 | C15 | 180.0° | 179.9° |
| C7 | N9 | C15 | O16 | 0.1° | 5.2° |
| C7 | N9 | C15 | C17 | 179.9° | 174.8° |
| C7 | N9 | C10 | H11 | 132.3° | 113.3° |
| C7 | N9 | C10 | H12 | 107.1° | 125.4° |
| N9 | C7 | C14 | H13 | 162.5° | 161.4° |
| N9 | C7 | C14 | H14 | 73.8° | 73.8° |
| C10 | C11 | O13 | H6 | 124.6° | 125.4° |
| C11 | C10 | N9 | H11 | 119.7° | 119.4° |
| C11 | C10 | N9 | H12 | 119.7° | 119.3° |
| C11 | C10 | N9 | C15 | 167.5° | 173.9° |
| C10 | C11 | O13 | C4 | 84.8° | 64.1° |
| C11 | C10 | H11 | H12 | 120.9° | 121.1° |
| C10 | C11 | C14 | H13 | 168.0° | 157.0° |
| C10 | C11 | C14 | H14 | 68.3° | 78.3° |
| C11 | O13 | C4 | C5 | 13.2° | 7.1° |
| O13 | C11 | C10 | N9 | 77.5° | 90.9° |
| C11 | O13 | C4 | C3 | 166.2° | 173.0° |
| O13 | C11 | C10 | H11 | 42.2° | 28.5° |
| O13 | C11 | C10 | H12 | 162.8° | 149.8° |
| O13 | C11 | C14 | H13 | 54.8° | 42.6° |
| O13 | C11 | C14 | H14 | 178.6° | 167.4° |
| C5 | C6 | C1 | H4 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.0° | 0.5° |
| C6 | C5 | C4 | O13 | 178.8° | 179.6° |
| C6 | C5 | C4 | C3 | 0.5° | 0.3° |
| C5 | C6 | C1 | H1 | 180.0° | 179.8° |
| C6 | C5 | C7 | H5 | 12.0° | 20.8° |
| C1 | C6 | C5 | C4 | 0.5° | 0.6° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.5° | 0.2° |
| C6 | C1 | C2 | H2 | 179.5° | 179.7° |
| C5 | C4 | O13 | C3 | 179.3° | 179.9° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | H4 | 179.5° | 179.9° |
| C4 | C5 | C7 | H5 | 166.4° | 159.1° |
| C10 | N9 | C15 | O16 | 180.0° | 174.7° |
| C10 | N9 | C15 | C17 | 0.1° | 5.3° |
| C10 | N9 | C7 | H5 | 142.2° | 156.4° |
| N9 | C10 | C11 | H6 | 157.3° | 143.8° |
| N9 | C10 | H11 | H12 | 120.9° | 121.2° |
| N9 | C15 | O16 | C17 | 179.9° | 179.9° |
| N9 | C15 | C17 | C22 | 54.6° | 176.9° |
| N9 | C15 | C17 | C19 | 170.8° | 63.1° |
| N9 | C15 | C17 | C18 | 69.9° | 56.9° |
| C15 | N9 | C7 | H5 | 37.8° | 23.7° |
| C15 | N9 | C10 | H11 | 47.8° | 66.7° |
| C15 | N9 | C10 | H12 | 72.8° | 54.7° |
| O16 | C15 | C17 | C22 | 125.4° | 3.2° |
| O16 | C15 | C17 | C19 | 9.1° | 116.8° |
| O16 | C15 | C17 | C18 | 110.1° | 123.2° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | C6 | H4 | 180.0° | 180.0° |
| O13 | C4 | C3 | C2 | 179.4° | 179.9° |
| O13 | C4 | C3 | H3 | 0.6° | 0.2° |
| C4 | O13 | C11 | H6 | 150.7° | 170.5° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C15 | C17 | C22 | C19 | 118.5° | 120.0° |
| C15 | C17 | C22 | C18 | 122.6° | 120.0° |
| C15 | C17 | C19 | C18 | 119.7° | 119.9° |
| C15 | C17 | C19 | F20 | 62.0° | 65.6° |
| C15 | C17 | C19 | F21 | 177.2° | 174.4° |
| C15 | C17 | C18 | H7 | 180.0° | 69.9° |
| C15 | C17 | C18 | H8 | 60.0° | 170.1° |
| C15 | C17 | C18 | H9 | 60.0° | 50.1° |
| C15 | C17 | C19 | H10 | 56.8° | 54.5° |
| C15 | C17 | C22 | H15 | 180.0° | 64.5° |
| C15 | C17 | C22 | H16 | 60.0° | 175.6° |
| C15 | C17 | C22 | H17 | 60.0° | 55.6° |
| C22 | C17 | C19 | C18 | 121.5° | 120.1° |
| C22 | C17 | C19 | F20 | 179.2° | 54.4° |
| C22 | C17 | C19 | F21 | 58.4° | 65.6° |
| C22 | C17 | C18 | H7 | 57.0° | 170.1° |
| C22 | C17 | C18 | H8 | 177.1° | 50.2° |
| C22 | C17 | C18 | H9 | 63.0° | 69.9° |
| C22 | C17 | C19 | H10 | 62.0° | 174.5° |
| C17 | C22 | H15 | H16 | 120.0° | 120.0° |
| C17 | C22 | H15 | H17 | 120.0° | 120.0° |
| C17 | C22 | H16 | H17 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 179.5° | 179.9° |
| C17 | C19 | F20 | F21 | 124.2° | 120.0° |
| C17 | C19 | F20 | H10 | 117.6° | 120.0° |
| C17 | C19 | F21 | H10 | 119.4° | 120.0° |
| C19 | C17 | C18 | H7 | 60.3° | 50.0° |
| C19 | C17 | C18 | H8 | 59.8° | 69.9° |
| C19 | C17 | C18 | H9 | 179.7° | 170.1° |
| C19 | C17 | C22 | H15 | 61.5° | 175.6° |
| C19 | C17 | C22 | H16 | 178.5° | 55.6° |
| C19 | C17 | C22 | H17 | 58.5° | 64.4° |
| C18 | C17 | C19 | F20 | 57.7° | 174.5° |
| C18 | C17 | C19 | F21 | 63.1° | 54.5° |
| C17 | C18 | H7 | H8 | 120.0° | 120.0° |
| C17 | C18 | H7 | H9 | 120.0° | 120.1° |
| C17 | C18 | H8 | H9 | 120.0° | 120.0° |
| C18 | C17 | C19 | H10 | 176.5° | 65.5° |
| C18 | C17 | C22 | H15 | 57.4° | 55.5° |
| C18 | C17 | C22 | H16 | 62.6° | 64.5° |
| C18 | C17 | C22 | H17 | 177.4° | 175.5° |
| F20 | C19 | F21 | H10 | 118.4° | 120.0° |
| H1 | C1 | C2 | H2 | 0.5° | 0.0° |
| H1 | C1 | C6 | H4 | 0.0° | 0.3° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
| H5 | C7 | C14 | H13 | 74.8° | 74.4° |
| H5 | C7 | C14 | H14 | 48.9° | 50.3° |
| H6 | C11 | C10 | H11 | 83.1° | 96.8° |
| H6 | C11 | C10 | H12 | 37.5° | 24.5° |
| H6 | C11 | C14 | H13 | 74.5° | 81.4° |
| H6 | C11 | C14 | H14 | 49.3° | 43.3° |
| H7 | C18 | H8 | H9 | 120.0° | 120.0° |
| H15 | C22 | H16 | H17 | 120.0° | 120.0° |
