A1BBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.55Å | 1.50Å | |
| C6 | C5 | sing | 1.54Å | 1.56Å | |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C5 | sing | 1.53Å | 1.55Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.47Å | 1.49Å | |
| C8 | N1 | sing | 1.48Å | 1.47Å | |
| N1 | C9 | sing | 1.38Å | 1.43Å | |
| C9 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C9 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.4° | 109.5° |
| C1 | C2 | C5 | 111.2° | 109.5° |
| C1 | C2 | C4 | 107.8° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H4 | 109.4° | 109.4° |
| C7 | C6 | C5 | 107.1° | 103.0° |
| C6 | C7 | C8 | 104.9° | 101.6° |
| C7 | C6 | H12 | 110.1° | 110.7° |
| C7 | C6 | H11 | 110.0° | 110.7° |
| C6 | C7 | H13 | 110.6° | 111.0° |
| C6 | C7 | H14 | 110.6° | 111.0° |
| C6 | C5 | C2 | 111.6° | 109.9° |
| C6 | C5 | N1 | 104.6° | 107.2° |
| C5 | C6 | H12 | 110.1° | 110.7° |
| C5 | C6 | H11 | 110.1° | 110.7° |
| C6 | C5 | H1 | 106.6° | 109.9° |
| C7 | C8 | N1 | 106.8° | 104.8° |
| C8 | C7 | H13 | 110.6° | 111.0° |
| C8 | C7 | H14 | 110.6° | 111.0° |
| C7 | C8 | H16 | 110.2° | 110.4° |
| C7 | C8 | H15 | 110.2° | 110.4° |
| C3 | C2 | C5 | 110.2° | 109.5° |
| C3 | C2 | C4 | 110.7° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C5 | C2 | C4 | 108.6° | 109.5° |
| C2 | C5 | N1 | 119.5° | 109.9° |
| C2 | C5 | H1 | 106.6° | 109.9° |
| C2 | C4 | H8 | 109.5° | 109.4° |
| C2 | C4 | H10 | 109.4° | 109.5° |
| C2 | C4 | H9 | 109.5° | 109.5° |
| C5 | N1 | C8 | 109.8° | 108.6° |
| C5 | N1 | C9 | 125.6° | 111.0° |
| N1 | C5 | H1 | 107.3° | 110.0° |
| C8 | N1 | C9 | 117.2° | 111.0° |
| N1 | C8 | H16 | 110.2° | 110.4° |
| N1 | C8 | H15 | 110.1° | 110.4° |
| N1 | C9 | N2 | 118.2° | 120.8° |
| N1 | C9 | C12 | 122.7° | 120.8° |
| N2 | C9 | C12 | 119.1° | 118.4° |
| C9 | N2 | C10 | 118.1° | 121.0° |
| C9 | C12 | C13 | 138.8° | 135.2° |
| C9 | C12 | C11 | 116.1° | 118.6° |
| N2 | C10 | N3 | 128.6° | 122.7° |
| N2 | C10 | H17 | 115.7° | 118.6° |
| C12 | C13 | C14 | 108.8° | 106.9° |
| C13 | C12 | C11 | 105.1° | 106.2° |
| C12 | C13 | H18 | 125.6° | 126.6° |
| C13 | C14 | N4 | 109.2° | 109.8° |
| C13 | C14 | H19 | 125.4° | 125.1° |
| C14 | C13 | H18 | 125.6° | 126.6° |
| C12 | C11 | N3 | 125.2° | 118.6° |
| C12 | C11 | N4 | 109.2° | 107.1° |
| C14 | N4 | C11 | 107.7° | 110.0° |
| N4 | C14 | H19 | 125.4° | 125.1° |
| C14 | N4 | H20 | 126.1° | 125.0° |
| C10 | N3 | C11 | 112.9° | 120.7° |
| N3 | C10 | H17 | 115.7° | 118.7° |
| N3 | C11 | N4 | 125.6° | 134.3° |
| C11 | N4 | H20 | 126.2° | 125.0° |
| H7 | C3 | H6 | 109.4° | 109.4° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H12 | C6 | H11 | 109.4° | 110.8° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H8 | C4 | H10 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.4° | 109.5° |
| H10 | C4 | H9 | 109.5° | 109.4° |
| H13 | C7 | H14 | 109.5° | 110.9° |
| H16 | C8 | H15 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C5 | C6 | 33.3° | 61.4° |
| C1 | C2 | C3 | C5 | 121.9° | 120.0° |
| C1 | C2 | C3 | C4 | 118.0° | 120.0° |
| C1 | C2 | C5 | C4 | 118.4° | 119.9° |
| C1 | C2 | C5 | N1 | 155.7° | 179.2° |
| C1 | C2 | C3 | H7 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 119.9° |
| C1 | C2 | C4 | H8 | 180.0° | 60.0° |
| C1 | C2 | C4 | H10 | 60.0° | 180.0° |
| C1 | C2 | C4 | H9 | 60.0° | 60.0° |
| C1 | C2 | C5 | H1 | 82.6° | 59.7° |
| C7 | C6 | C5 | H12 | 119.7° | 118.4° |
| C7 | C6 | C5 | H11 | 119.6° | 118.4° |
| C6 | C7 | C8 | H13 | 119.3° | 118.1° |
| C6 | C7 | C8 | H14 | 119.3° | 118.2° |
| C7 | C6 | C5 | C2 | 117.1° | 141.7° |
| C7 | C6 | C5 | N1 | 13.5° | 22.3° |
| C6 | C7 | C8 | N1 | 26.1° | 37.1° |
| C7 | C6 | H12 | H11 | 121.1° | 123.2° |
| C7 | C6 | C5 | H1 | 127.0° | 97.2° |
| C6 | C7 | H13 | H14 | 122.1° | 123.9° |
| C6 | C7 | C8 | H16 | 93.5° | 155.9° |
| C6 | C7 | C8 | H15 | 145.6° | 81.8° |
| C5 | C6 | C7 | C8 | 24.2° | 35.6° |
| C6 | C5 | C2 | C3 | 86.9° | 178.5° |
| C6 | C5 | C2 | N1 | 122.4° | 117.8° |
| C6 | C5 | C2 | H1 | 115.9° | 121.1° |
| C6 | C5 | C2 | C4 | 151.7° | 58.5° |
| C6 | C5 | N1 | H1 | 112.9° | 119.5° |
| C6 | C5 | N1 | C8 | 2.9° | 1.0° |
| C6 | C5 | N1 | C9 | 151.8° | 121.3° |
| C5 | C6 | H12 | H11 | 121.1° | 123.2° |
| C5 | C6 | C7 | H13 | 143.5° | 82.4° |
| C5 | C6 | C7 | H14 | 95.1° | 153.8° |
| C7 | C8 | N1 | C5 | 18.1° | 24.1° |
| C7 | C8 | N1 | H16 | 119.6° | 118.8° |
| C7 | C8 | N1 | H15 | 119.6° | 118.8° |
| C7 | C8 | N1 | C9 | 169.9° | 98.2° |
| C8 | C7 | C6 | H12 | 143.9° | 154.0° |
| C8 | C7 | C6 | H11 | 95.4° | 82.8° |
| C8 | C7 | H13 | H14 | 122.1° | 123.9° |
| C7 | C8 | H16 | H15 | 121.3° | 122.2° |
| C3 | C2 | C5 | C4 | 121.4° | 120.0° |
| C3 | C2 | C5 | N1 | 35.5° | 60.8° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.1° |
| C3 | C2 | C1 | H2 | 180.0° | 59.9° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H4 | 60.0° | 60.1° |
| C3 | C2 | C4 | H8 | 61.6° | 60.0° |
| C3 | C2 | C4 | H10 | 58.4° | 60.0° |
| C3 | C2 | C4 | H9 | 178.4° | 180.0° |
| C3 | C2 | C5 | H1 | 157.2° | 60.4° |
| C2 | C5 | N1 | H1 | 121.3° | 121.1° |
| C2 | C5 | N1 | C8 | 128.7° | 118.4° |
| C2 | C5 | N1 | C9 | 82.4° | 119.3° |
| C5 | C2 | C3 | H7 | 58.1° | 60.0° |
| C5 | C2 | C3 | H6 | 61.9° | 60.0° |
| C5 | C2 | C3 | H5 | 178.1° | 180.0° |
| C2 | C5 | C6 | H12 | 2.6° | 99.9° |
| C2 | C5 | C6 | H11 | 123.3° | 23.3° |
| C5 | C2 | C1 | H2 | 58.7° | 180.0° |
| C5 | C2 | C1 | H3 | 178.8° | 59.9° |
| C5 | C2 | C1 | H4 | 61.2° | 60.0° |
| C5 | C2 | C4 | H8 | 59.5° | 180.0° |
| C5 | C2 | C4 | H10 | 179.5° | 60.0° |
| C5 | C2 | C4 | H9 | 60.5° | 60.0° |
| C4 | C2 | C5 | N1 | 85.9° | 59.3° |
| C4 | C2 | C3 | H7 | 62.0° | 180.0° |
| C4 | C2 | C3 | H6 | 178.0° | 60.0° |
| C4 | C2 | C3 | H5 | 58.0° | 60.0° |
| C4 | C2 | C1 | H2 | 60.2° | 60.1° |
| C4 | C2 | C1 | H3 | 59.9° | 60.0° |
| C4 | C2 | C1 | H4 | 179.9° | 179.9° |
| C2 | C4 | H8 | H10 | 120.0° | 120.0° |
| C2 | C4 | H8 | H9 | 120.0° | 120.1° |
| C2 | C4 | H10 | H9 | 120.0° | 120.0° |
| C4 | C2 | C5 | H1 | 35.7° | 179.6° |
| C5 | N1 | C8 | C9 | 151.8° | 122.3° |
| C5 | N1 | C9 | N2 | 12.6° | 0.0° |
| C5 | N1 | C9 | C12 | 168.1° | 180.0° |
| N1 | C5 | C6 | H12 | 133.2° | 140.7° |
| N1 | C5 | C6 | H11 | 106.1° | 96.1° |
| C5 | N1 | C8 | H16 | 101.5° | 142.9° |
| C5 | N1 | C8 | H15 | 137.7° | 94.7° |
| C8 | N1 | C9 | N2 | 134.3° | 120.8° |
| C8 | N1 | C9 | C12 | 45.0° | 59.1° |
| C8 | N1 | C5 | H1 | 110.0° | 120.5° |
| N1 | C8 | C7 | H13 | 145.3° | 81.0° |
| N1 | C8 | C7 | H14 | 93.2° | 155.2° |
| N1 | C8 | H16 | H15 | 121.2° | 122.3° |
| N1 | C9 | N2 | C12 | 179.3° | 180.0° |
| N1 | C9 | N2 | C10 | 179.7° | 180.0° |
| N1 | C9 | C12 | C13 | 0.1° | 0.0° |
| N1 | C9 | C12 | C11 | 179.5° | 180.0° |
| C9 | N1 | C5 | H1 | 38.9° | 1.8° |
| C9 | N1 | C8 | H16 | 50.3° | 20.6° |
| C9 | N1 | C8 | H15 | 70.5° | 143.0° |
| N2 | C9 | C12 | C13 | 179.4° | 179.9° |
| N2 | C9 | C12 | C11 | 0.2° | 0.0° |
| C9 | N2 | C10 | N3 | 0.3° | 0.0° |
| C9 | N2 | C10 | H17 | 179.7° | 180.0° |
| C12 | C9 | N2 | C10 | 0.4° | 0.0° |
| C9 | C12 | C13 | C11 | 179.6° | 179.9° |
| C9 | C12 | C13 | C14 | 179.8° | 180.0° |
| C9 | C12 | C11 | N3 | 0.2° | 0.0° |
| C9 | C12 | C11 | N4 | 179.9° | 180.0° |
| C9 | C12 | C13 | H18 | 0.2° | 0.1° |
| N2 | C10 | N3 | H17 | 180.0° | 180.0° |
| N2 | C10 | N3 | C11 | 0.0° | 0.0° |
| C12 | C13 | C14 | H18 | 180.0° | 179.9° |
| C12 | C13 | C14 | N4 | 0.1° | 0.1° |
| C13 | C12 | C11 | N3 | 179.9° | 180.0° |
| C13 | C12 | C11 | N4 | 0.2° | 0.0° |
| C12 | C13 | C14 | H19 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | N4 | H19 | 180.0° | 179.9° |
| C13 | C14 | N4 | C11 | 0.1° | 0.0° |
| C13 | C14 | N4 | H20 | 179.9° | 180.0° |
| C12 | C11 | N4 | C14 | 0.2° | 0.0° |
| C12 | C11 | N3 | C10 | 0.3° | 0.1° |
| C12 | C11 | N3 | N4 | 179.8° | 180.0° |
| C11 | C12 | C13 | H18 | 179.8° | 180.0° |
| C12 | C11 | N4 | H20 | 179.8° | 180.0° |
| C14 | N4 | C11 | N3 | 179.9° | 180.0° |
| C14 | N4 | C11 | H20 | 180.0° | 180.0° |
| N4 | C14 | C13 | H18 | 179.9° | 180.0° |
| C10 | N3 | C11 | N4 | 179.9° | 179.9° |
| C11 | N3 | C10 | H17 | 180.0° | 180.0° |
| N3 | C11 | N4 | H20 | 0.0° | 0.0° |
| C11 | N4 | C14 | H19 | 179.9° | 179.9° |
| H7 | C3 | H6 | H5 | 120.0° | 120.0° |
| H12 | C6 | C5 | H1 | 113.4° | 21.2° |
| H12 | C6 | C7 | H13 | 96.9° | 36.0° |
| H12 | C6 | C7 | H14 | 24.6° | 87.8° |
| H11 | C6 | C5 | H1 | 7.3° | 144.4° |
| H11 | C6 | C7 | H13 | 23.8° | 159.2° |
| H11 | C6 | C7 | H14 | 145.3° | 35.4° |
| H19 | C14 | C13 | H18 | 0.1° | 0.1° |
| H19 | C14 | N4 | H20 | 0.0° | 0.1° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H8 | C4 | H10 | H9 | 120.0° | 120.0° |
| H13 | C7 | C8 | H16 | 25.7° | 37.9° |
| H13 | C7 | C8 | H15 | 95.1° | 160.1° |
| H14 | C7 | C8 | H16 | 147.2° | 85.9° |
| H14 | C7 | C8 | H15 | 26.4° | 36.3° |
