A1BU4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C18 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | C13 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | O14 | doub | 1.21Å | 1.22Å | |
| C13 | N8 | sing | 1.35Å | 1.37Å | |
| C4 | O11 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| O11 | C10 | sing | 1.43Å | 1.45Å | |
| C9 | N8 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| N8 | C7 | sing | 1.49Å | 1.51Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C7 | sing | 1.52Å | 1.53Å | |
| C10 | C12 | sing | 1.56Å | 1.55Å | |
| C7 | C12 | sing | 1.56Å | 1.57Å | |
| 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 | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C18 | 104.6° | 109.5° |
| C16 | C15 | C17 | 111.2° | 109.5° |
| C16 | C15 | C13 | 111.7° | 109.5° |
| C15 | C16 | H8 | 109.5° | 109.4° |
| C15 | C16 | H9 | 109.5° | 109.5° |
| C15 | C16 | H10 | 109.5° | 109.4° |
| C18 | C15 | C17 | 104.9° | 109.4° |
| C18 | C15 | C13 | 111.3° | 109.5° |
| C15 | C18 | H14 | 109.5° | 109.5° |
| C15 | C18 | H15 | 109.5° | 109.4° |
| C15 | C18 | H16 | 109.5° | 109.5° |
| C17 | C15 | C13 | 112.6° | 109.5° |
| C15 | C17 | H11 | 109.5° | 109.5° |
| C15 | C17 | H12 | 109.5° | 109.5° |
| C15 | C17 | H13 | 109.5° | 109.5° |
| C15 | C13 | O14 | 118.3° | 120.0° |
| C15 | C13 | N8 | 126.5° | 119.9° |
| C2 | C3 | C4 | 119.4° | 120.0° |
| C3 | C2 | C1 | 120.0° | 120.3° |
| C3 | C2 | H2 | 120.0° | 119.9° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | O11 | 120.9° | 119.2° |
| C3 | C4 | C5 | 120.2° | 119.2° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C2 | C1 | C6 | 120.2° | 119.9° |
| C2 | C1 | H1 | 119.9° | 120.1° |
| C1 | C2 | H2 | 120.0° | 119.8° |
| O14 | C13 | N8 | 115.2° | 120.0° |
| C13 | N8 | C9 | 129.0° | 126.3° |
| C13 | N8 | C7 | 126.0° | 126.2° |
| O11 | C4 | C5 | 118.9° | 121.5° |
| C4 | O11 | C10 | 121.3° | 118.0° |
| C4 | C5 | C6 | 120.4° | 120.7° |
| C4 | C5 | C7 | 117.9° | 119.3° |
| C1 | C6 | C5 | 119.8° | 119.8° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | H4 | 120.1° | 120.1° |
| O11 | C10 | C9 | 109.6° | 108.9° |
| O11 | C10 | C12 | 112.0° | 106.5° |
| O11 | C10 | H19 | 113.5° | 113.0° |
| N8 | C9 | C10 | 106.1° | 107.1° |
| C9 | N8 | C7 | 104.8° | 107.4° |
| N8 | C9 | H17 | 110.3° | 109.9° |
| N8 | C9 | H18 | 110.3° | 109.9° |
| C9 | C10 | C12 | 96.9° | 102.6° |
| C10 | C9 | H17 | 110.3° | 109.9° |
| C10 | C9 | H18 | 110.3° | 109.9° |
| C9 | C10 | H19 | 112.1° | 112.6° |
| N8 | C7 | C5 | 107.4° | 105.1° |
| N8 | C7 | C12 | 104.6° | 103.2° |
| N8 | C7 | H5 | 113.6° | 114.6° |
| C6 | C5 | C7 | 121.7° | 119.9° |
| C5 | C6 | H4 | 120.1° | 120.1° |
| C5 | C7 | C12 | 104.3° | 105.5° |
| C5 | C7 | H5 | 113.3° | 113.6° |
| C10 | C12 | C7 | 98.0° | 99.6° |
| C10 | C12 | H6 | 112.3° | 111.4° |
| C10 | C12 | H7 | 112.3° | 111.4° |
| C12 | C10 | H19 | 111.8° | 112.6° |
| C12 | C7 | H5 | 112.7° | 113.7° |
| C7 | C12 | H6 | 112.3° | 111.4° |
| C7 | C12 | H7 | 112.2° | 111.4° |
| H6 | C12 | H7 | 109.5° | 111.2° |
| H8 | C16 | H9 | 109.4° | 109.5° |
| H8 | C16 | H10 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.4° | 109.4° |
| H11 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.4° |
| H14 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C18 | C17 | 117.1° | 120.0° |
| C16 | C15 | C18 | C13 | 120.8° | 120.1° |
| C16 | C15 | C17 | C13 | 126.3° | 120.0° |
| C16 | C15 | C13 | O14 | 111.5° | 123.3° |
| C16 | C15 | C13 | N8 | 67.9° | 56.7° |
| C15 | C16 | H8 | H9 | 120.0° | 120.0° |
| C15 | C16 | H8 | H10 | 120.0° | 120.0° |
| C15 | C16 | H9 | H10 | 120.0° | 120.0° |
| C16 | C15 | C17 | H11 | 180.0° | 60.0° |
| C16 | C15 | C17 | H12 | 60.0° | 59.9° |
| C16 | C15 | C17 | H13 | 60.0° | 180.0° |
| C16 | C15 | C18 | H14 | 180.0° | 71.0° |
| C16 | C15 | C18 | H15 | 60.0° | 49.0° |
| C16 | C15 | C18 | H16 | 60.0° | 169.0° |
| C18 | C15 | C17 | C13 | 121.2° | 120.0° |
| C18 | C15 | C13 | O14 | 5.0° | 116.6° |
| C18 | C15 | C13 | N8 | 175.5° | 63.4° |
| C18 | C15 | C16 | H8 | 180.0° | 170.8° |
| C18 | C15 | C16 | H9 | 60.0° | 50.9° |
| C18 | C15 | C16 | H10 | 60.0° | 69.1° |
| C18 | C15 | C17 | H11 | 67.5° | 180.0° |
| C18 | C15 | C17 | H12 | 52.5° | 60.0° |
| C18 | C15 | C17 | H13 | 172.5° | 60.0° |
| C15 | C18 | H14 | H15 | 120.0° | 119.9° |
| C15 | C18 | H14 | H16 | 120.0° | 120.1° |
| C15 | C18 | H15 | H16 | 120.0° | 120.0° |
| C17 | C15 | C13 | O14 | 122.5° | 3.3° |
| C17 | C15 | C13 | N8 | 58.1° | 176.7° |
| C17 | C15 | C16 | H8 | 67.3° | 69.2° |
| C17 | C15 | C16 | H9 | 52.7° | 170.8° |
| C17 | C15 | C16 | H10 | 172.7° | 50.8° |
| C15 | C17 | H11 | H12 | 120.0° | 120.0° |
| C15 | C17 | H11 | H13 | 120.0° | 120.1° |
| C15 | C17 | H12 | H13 | 120.0° | 120.1° |
| C17 | C15 | C18 | H14 | 62.9° | 49.0° |
| C17 | C15 | C18 | H15 | 177.1° | 168.9° |
| C17 | C15 | C18 | H16 | 57.1° | 71.1° |
| C15 | C13 | O14 | N8 | 179.5° | 180.0° |
| C15 | C13 | N8 | C9 | 2.6° | 5.0° |
| C15 | C13 | N8 | C7 | 177.1° | 175.1° |
| C13 | C15 | C16 | H8 | 59.5° | 50.8° |
| C13 | C15 | C16 | H9 | 179.5° | 69.2° |
| C13 | C15 | C16 | H10 | 60.5° | 170.8° |
| C13 | C15 | C17 | H11 | 53.7° | 60.0° |
| C13 | C15 | C17 | H12 | 173.7° | 180.0° |
| C13 | C15 | C17 | H13 | 66.3° | 60.0° |
| C13 | C15 | C18 | H14 | 59.2° | 169.0° |
| C13 | C15 | C18 | H15 | 60.9° | 71.1° |
| C13 | C15 | C18 | H16 | 179.2° | 48.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | O11 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | O11 | C5 | 179.4° | 179.9° |
| C3 | C4 | O11 | C10 | 165.9° | 173.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | C7 | 179.4° | 179.8° |
| C4 | C3 | C2 | H2 | 179.7° | 179.9° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | H4 | 180.0° | 179.7° |
| O14 | C13 | N8 | C9 | 177.9° | 175.0° |
| O14 | C13 | N8 | C7 | 3.5° | 4.9° |
| C13 | N8 | C9 | C7 | 175.4° | 179.9° |
| C13 | N8 | C9 | C10 | 162.7° | 173.9° |
| C13 | N8 | C7 | C5 | 86.2° | 101.4° |
| C13 | N8 | C7 | C12 | 163.3° | 148.3° |
| C13 | N8 | C7 | H5 | 40.0° | 24.1° |
| C13 | N8 | C9 | H17 | 77.8° | 54.5° |
| C13 | N8 | C9 | H18 | 43.2° | 66.8° |
| C4 | O11 | C10 | C9 | 84.7° | 64.0° |
| O11 | C4 | C5 | C6 | 179.2° | 179.8° |
| O11 | C4 | C5 | C7 | 0.1° | 0.3° |
| C4 | O11 | C10 | C12 | 21.6° | 46.0° |
| O11 | C4 | C3 | H3 | 0.5° | 0.2° |
| C4 | O11 | C10 | H19 | 149.2° | 170.1° |
| C4 | C5 | C6 | C1 | 0.3° | 0.1° |
| C5 | C4 | O11 | C10 | 13.6° | 7.2° |
| C4 | C5 | C7 | N8 | 65.3° | 75.9° |
| C4 | C5 | C6 | C7 | 179.1° | 179.9° |
| C4 | C5 | C7 | C12 | 45.4° | 32.8° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | H4 | 179.7° | 179.7° |
| C4 | C5 | C7 | H5 | 168.4° | 158.0° |
| C1 | C6 | C5 | H4 | 180.0° | 179.8° |
| C1 | C6 | C5 | C7 | 179.4° | 179.8° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| O11 | C10 | C9 | N8 | 69.2° | 90.8° |
| O11 | C10 | C9 | C12 | 116.3° | 112.6° |
| O11 | C10 | C9 | H19 | 126.9° | 126.1° |
| O11 | C10 | C12 | H19 | 128.5° | 124.3° |
| O11 | C10 | C12 | C7 | 62.9° | 75.1° |
| O11 | C10 | C12 | H6 | 179.1° | 42.5° |
| O11 | C10 | C12 | H7 | 55.2° | 167.3° |
| O11 | C10 | C9 | H17 | 171.4° | 149.8° |
| O11 | C10 | C9 | H18 | 50.3° | 28.5° |
| N8 | C9 | C10 | H17 | 119.5° | 119.4° |
| N8 | C9 | C10 | H18 | 119.5° | 119.3° |
| C9 | N8 | C7 | C5 | 98.2° | 78.7° |
| N8 | C9 | C10 | C12 | 47.1° | 21.8° |
| C9 | N8 | C7 | C12 | 12.3° | 31.6° |
| C9 | N8 | C7 | H5 | 135.6° | 155.9° |
| N8 | C9 | H17 | H18 | 121.5° | 121.1° |
| N8 | C9 | C10 | H19 | 164.0° | 143.1° |
| C10 | C9 | N8 | C7 | 21.9° | 6.1° |
| C9 | C10 | C12 | H19 | 117.1° | 121.3° |
| C9 | C10 | C12 | C7 | 51.5° | 39.3° |
| C9 | C10 | C12 | H6 | 66.6° | 156.9° |
| C9 | C10 | C12 | H7 | 169.5° | 78.3° |
| C10 | C9 | H17 | H18 | 121.6° | 121.2° |
| N8 | C7 | C5 | C6 | 115.6° | 104.0° |
| N8 | C7 | C5 | C12 | 110.7° | 108.7° |
| N8 | C7 | C5 | H5 | 126.3° | 126.1° |
| N8 | C7 | C12 | C10 | 40.7° | 43.8° |
| N8 | C7 | C12 | H5 | 123.9° | 124.8° |
| N8 | C7 | C12 | H6 | 77.4° | 161.4° |
| N8 | C7 | C12 | H7 | 158.8° | 73.9° |
| C7 | N8 | C9 | H17 | 97.6° | 125.5° |
| C7 | N8 | C9 | H18 | 141.4° | 113.3° |
| C6 | C5 | C7 | C12 | 133.7° | 147.3° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C6 | C5 | C7 | H5 | 10.7° | 22.1° |
| C5 | C7 | C12 | C10 | 72.0° | 66.3° |
| C5 | C7 | C12 | H5 | 123.4° | 125.2° |
| C7 | C5 | C6 | H4 | 0.6° | 0.4° |
| C5 | C7 | C12 | H6 | 169.9° | 51.3° |
| C5 | C7 | C12 | H7 | 46.0° | 176.1° |
| C10 | C12 | C7 | H6 | 118.1° | 117.6° |
| C10 | C12 | C7 | H7 | 118.1° | 117.6° |
| C10 | C12 | C7 | H5 | 164.6° | 168.6° |
| C10 | C12 | H6 | H7 | 125.4° | 124.9° |
| C12 | C10 | C9 | H17 | 72.3° | 97.6° |
| C12 | C10 | C9 | H18 | 166.6° | 141.1° |
| C7 | C12 | H6 | H7 | 125.4° | 124.9° |
| C7 | C12 | C10 | H19 | 168.6° | 160.6° |
| H1 | C1 | C2 | H2 | 0.3° | 0.4° |
| H1 | C1 | C6 | H4 | 0.0° | 0.1° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| H5 | C7 | C12 | H6 | 46.5° | 73.8° |
| H5 | C7 | C12 | H7 | 77.4° | 50.9° |
| H6 | C12 | C10 | H19 | 50.5° | 81.8° |
| H7 | C12 | C10 | H19 | 73.4° | 43.0° |
| H8 | C16 | H9 | H10 | 120.0° | 120.1° |
| H11 | C17 | H12 | H13 | 120.0° | 119.9° |
| H14 | C18 | H15 | H16 | 120.0° | 120.0° |
| H17 | C9 | C10 | H19 | 44.5° | 23.7° |
| H18 | C9 | C10 | H19 | 76.5° | 97.6° |
