A1BTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.47Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N1 | C14 | sing | 1.35Å | 1.32Å | |
| C14 | O2 | doub | 1.21Å | 1.23Å | |
| C15 | C13 | sing | 1.55Å | 1.52Å | |
| N | C15 | sing | 1.45Å | 1.46Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.1° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.2° | 120.1° |
| O | C1 | C6 | 115.1° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C2 | C1 | C6 | 120.7° | 119.9° |
| C1 | C2 | H4 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H5 | 119.8° | 120.0° |
| C3 | C2 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H6 | 120.0° | 120.0° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| C5 | C6 | C1 | 118.2° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | H7 | 119.5° | 120.0° |
| C1 | C6 | C7 | 120.8° | 120.1° |
| C6 | C7 | C8 | 113.8° | 109.5° |
| C6 | C7 | H8 | 108.4° | 109.5° |
| C6 | C7 | H9 | 108.4° | 109.4° |
| C7 | C8 | O1 | 122.4° | 120.0° |
| C7 | C8 | N | 116.2° | 120.0° |
| C8 | C7 | H8 | 108.4° | 109.5° |
| C8 | C7 | H9 | 108.4° | 109.5° |
| O1 | C8 | N | 121.5° | 120.0° |
| C8 | N | C9 | 123.0° | 118.6° |
| C8 | N | C15 | 120.5° | 118.7° |
| N | C9 | C10 | 113.9° | 112.1° |
| C9 | N | C15 | 116.4° | 122.7° |
| N | C9 | H11 | 108.4° | 109.0° |
| N | C9 | H10 | 108.4° | 108.9° |
| C9 | C10 | C11 | 117.3° | 110.1° |
| C9 | C10 | H12 | 107.5° | 109.4° |
| C9 | C10 | H13 | 107.5° | 109.3° |
| C10 | C9 | H11 | 108.4° | 109.0° |
| C10 | C9 | H10 | 108.3° | 108.9° |
| C10 | C11 | C12 | 116.7° | 109.3° |
| C11 | C10 | H12 | 107.5° | 109.3° |
| C11 | C10 | H13 | 107.5° | 109.3° |
| C10 | C11 | H14 | 107.6° | 109.6° |
| C10 | C11 | H15 | 107.6° | 109.4° |
| C11 | C12 | C13 | 115.3° | 114.4° |
| C11 | C12 | H16 | 108.0° | 108.5° |
| C11 | C12 | H17 | 108.0° | 108.4° |
| C12 | C11 | H14 | 107.6° | 109.5° |
| C12 | C11 | H15 | 107.6° | 109.4° |
| C12 | C13 | C14 | 109.8° | 109.4° |
| C12 | C13 | C15 | 115.8° | 110.3° |
| C12 | C13 | H | 107.1° | 109.2° |
| C13 | C12 | H16 | 108.0° | 108.5° |
| C13 | C12 | H17 | 108.0° | 108.5° |
| C13 | C14 | N1 | 115.7° | 120.0° |
| C13 | C14 | O2 | 121.3° | 120.0° |
| C14 | C13 | C15 | 109.3° | 109.3° |
| C14 | C13 | H | 107.3° | 109.3° |
| N1 | C14 | O2 | 123.0° | 120.0° |
| C14 | N1 | H19 | 120.0° | 120.1° |
| C14 | N1 | H18 | 120.0° | 120.0° |
| C13 | C15 | N | 113.4° | 109.6° |
| C15 | C13 | H | 107.2° | 109.3° |
| C13 | C15 | H20 | 108.5° | 109.4° |
| C13 | C15 | H21 | 108.5° | 109.4° |
| N | C15 | H20 | 108.5° | 109.5° |
| N | C15 | H21 | 108.5° | 109.4° |
| H19 | N1 | H18 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.3° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 108.4° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H11 | C9 | H10 | 109.5° | 108.9° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 2.9° | 0.0° |
| C | O | C1 | C6 | 178.6° | 179.8° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 178.4° | 179.7° |
| O | C1 | C2 | C3 | 176.3° | 180.0° |
| O | C1 | C6 | C5 | 178.2° | 179.7° |
| O | C1 | C6 | C7 | 6.2° | 0.3° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.1° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 3.7° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 2.0° | 0.6° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | C7 | 172.4° | 180.0° |
| C1 | C2 | C3 | H5 | 178.1° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C3 | C2 | C1 | C6 | 2.1° | 0.3° |
| C2 | C3 | C4 | H6 | 179.9° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.7° | 0.3° |
| C3 | C4 | C5 | H7 | 178.4° | 179.6° |
| C4 | C3 | C2 | H4 | 178.0° | 179.6° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.5° | 0.0° |
| C4 | C5 | C6 | C7 | 170.5° | 180.0° |
| C5 | C4 | C3 | H5 | 179.9° | 180.0° |
| C5 | C6 | C1 | C7 | 172.0° | 180.0° |
| C5 | C6 | C7 | C8 | 108.4° | 95.0° |
| C6 | C5 | C4 | H6 | 178.4° | 180.0° |
| C5 | C6 | C7 | H8 | 12.2° | 25.0° |
| C5 | C6 | C7 | H9 | 131.0° | 145.0° |
| C1 | C6 | C7 | C8 | 79.8° | 85.0° |
| C1 | C6 | C5 | H7 | 178.5° | 180.0° |
| C1 | C6 | C7 | H8 | 159.6° | 155.0° |
| C1 | C6 | C7 | H9 | 40.8° | 35.0° |
| C6 | C1 | C2 | H4 | 177.9° | 180.0° |
| C6 | C7 | C8 | H8 | 120.6° | 120.0° |
| C6 | C7 | C8 | H9 | 120.6° | 119.9° |
| C6 | C7 | C8 | O1 | 0.7° | 0.0° |
| C6 | C7 | C8 | N | 177.8° | 179.9° |
| C7 | C6 | C5 | H7 | 9.5° | 0.0° |
| C6 | C7 | H8 | H9 | 118.0° | 120.0° |
| C7 | C8 | O1 | N | 178.4° | 180.0° |
| C7 | C8 | N | C9 | 15.2° | 0.0° |
| C7 | C8 | N | C15 | 169.2° | 179.9° |
| C8 | C7 | H8 | H9 | 118.0° | 120.0° |
| O1 | C8 | N | C9 | 163.3° | 180.0° |
| O1 | C8 | N | C15 | 12.3° | 0.1° |
| O1 | C8 | C7 | H8 | 121.3° | 120.0° |
| O1 | C8 | C7 | H9 | 119.9° | 120.0° |
| C8 | N | C9 | C15 | 175.8° | 179.9° |
| C8 | N | C9 | C10 | 93.4° | 138.0° |
| C8 | N | C15 | C13 | 108.3° | 89.3° |
| N | C8 | C7 | H8 | 57.1° | 60.1° |
| N | C8 | C7 | H9 | 61.6° | 60.0° |
| C8 | N | C15 | H20 | 131.1° | 150.6° |
| C8 | N | C15 | H21 | 12.3° | 30.7° |
| C8 | N | C9 | H11 | 145.9° | 17.2° |
| C8 | N | C9 | H10 | 27.2° | 101.5° |
| N | C9 | C10 | H11 | 120.7° | 120.7° |
| N | C9 | C10 | H10 | 120.6° | 120.6° |
| N | C9 | C10 | C11 | 40.1° | 40.6° |
| C9 | N | C15 | C13 | 75.8° | 90.8° |
| N | C9 | C10 | H12 | 161.2° | 160.8° |
| N | C9 | C10 | H13 | 81.1° | 79.5° |
| C9 | N | C15 | H20 | 44.8° | 29.3° |
| C9 | N | C15 | H21 | 163.6° | 149.2° |
| N | C9 | H11 | H10 | 118.0° | 118.7° |
| C9 | C10 | C11 | H12 | 121.1° | 120.2° |
| C9 | C10 | C11 | H13 | 121.1° | 120.1° |
| C9 | C10 | C11 | C12 | 33.0° | 91.8° |
| C10 | C9 | N | C15 | 90.7° | 42.1° |
| C9 | C10 | H12 | H13 | 116.4° | 119.7° |
| C9 | C10 | C11 | H14 | 154.0° | 148.1° |
| C9 | C10 | C11 | H15 | 88.1° | 28.0° |
| C10 | C9 | H11 | H10 | 118.0° | 118.7° |
| C10 | C11 | C12 | H14 | 121.0° | 120.1° |
| C10 | C11 | C12 | H15 | 121.0° | 119.9° |
| C10 | C11 | C12 | C13 | 79.9° | 85.0° |
| C11 | C10 | H12 | H13 | 116.4° | 119.7° |
| C10 | C11 | C12 | H16 | 40.9° | 153.8° |
| C10 | C11 | C12 | H17 | 159.2° | 36.2° |
| C10 | C11 | H14 | H15 | 116.7° | 120.1° |
| C11 | C10 | C9 | H11 | 80.6° | 80.1° |
| C11 | C10 | C9 | H10 | 160.7° | 161.2° |
| C11 | C12 | C13 | H16 | 120.8° | 121.2° |
| C11 | C12 | C13 | H17 | 120.9° | 121.2° |
| C11 | C12 | C13 | C14 | 166.7° | 176.9° |
| C11 | C12 | C13 | C15 | 69.0° | 62.8° |
| C12 | C11 | C10 | H12 | 88.1° | 147.9° |
| C12 | C11 | C10 | H13 | 154.1° | 28.3° |
| C11 | C12 | C13 | H | 50.5° | 57.3° |
| C11 | C12 | H16 | H17 | 117.4° | 117.5° |
| C12 | C11 | H14 | H15 | 116.7° | 120.0° |
| C12 | C13 | C14 | C15 | 128.0° | 120.9° |
| C12 | C13 | C14 | H | 116.1° | 119.5° |
| C12 | C13 | C14 | N1 | 106.9° | 179.5° |
| C12 | C13 | C14 | O2 | 76.0° | 0.5° |
| C12 | C13 | C15 | H | 119.4° | 120.1° |
| C12 | C13 | C15 | N | 53.6° | 71.3° |
| C12 | C13 | C15 | H20 | 67.0° | 48.8° |
| C12 | C13 | C15 | H21 | 174.2° | 168.7° |
| C13 | C12 | H16 | H17 | 117.4° | 117.7° |
| C13 | C12 | C11 | H14 | 159.0° | 154.9° |
| C13 | C12 | C11 | H15 | 41.1° | 34.9° |
| C13 | C14 | N1 | O2 | 177.0° | 180.0° |
| C14 | C13 | C15 | H | 116.0° | 119.6° |
| C14 | C13 | C15 | N | 178.2° | 168.4° |
| C13 | C14 | N1 | H19 | 177.0° | 0.0° |
| C13 | C14 | N1 | H18 | 2.9° | 179.7° |
| C14 | C13 | C15 | H20 | 57.6° | 71.5° |
| C14 | C13 | C15 | H21 | 61.3° | 48.4° |
| C14 | C13 | C12 | H16 | 72.5° | 55.7° |
| C14 | C13 | C12 | H17 | 45.8° | 61.9° |
| N1 | C14 | C13 | C15 | 125.1° | 59.6° |
| C14 | N1 | H19 | H18 | 180.0° | 179.7° |
| N1 | C14 | C13 | H | 9.2° | 60.0° |
| O2 | C14 | C13 | C15 | 52.0° | 120.3° |
| O2 | C14 | N1 | H19 | 0.0° | 180.0° |
| O2 | C14 | N1 | H18 | 180.0° | 0.3° |
| O2 | C14 | C13 | H | 167.9° | 120.0° |
| C13 | C15 | N | H20 | 120.6° | 120.0° |
| C13 | C15 | N | H21 | 120.6° | 120.0° |
| C13 | C15 | H20 | H21 | 118.2° | 119.9° |
| C15 | C13 | C12 | H16 | 51.9° | 175.9° |
| C15 | C13 | C12 | H17 | 170.2° | 58.3° |
| N | C15 | C13 | H | 65.8° | 48.8° |
| N | C15 | H20 | H21 | 118.2° | 120.0° |
| C15 | N | C9 | H11 | 29.9° | 162.9° |
| C15 | N | C9 | H10 | 148.6° | 78.4° |
| H6 | C4 | C5 | H7 | 1.6° | 0.1° |
| H6 | C4 | C3 | H5 | 0.1° | 0.3° |
| H12 | C10 | C11 | H14 | 32.9° | 27.9° |
| H12 | C10 | C11 | H15 | 150.8° | 92.2° |
| H12 | C10 | C9 | H11 | 40.5° | 40.0° |
| H12 | C10 | C9 | H10 | 78.2° | 78.7° |
| H13 | C10 | C11 | H14 | 84.8° | 91.8° |
| H13 | C10 | C11 | H15 | 33.1° | 148.1° |
| H13 | C10 | C9 | H11 | 158.2° | 159.7° |
| H13 | C10 | C9 | H10 | 39.6° | 41.0° |
| H | C13 | C15 | H20 | 173.6° | 168.9° |
| H | C13 | C15 | H21 | 54.7° | 71.2° |
| H | C13 | C12 | H16 | 171.3° | 63.9° |
| H | C13 | C12 | H17 | 70.3° | 178.5° |
| H16 | C12 | C11 | H14 | 80.1° | 33.7° |
| H16 | C12 | C11 | H15 | 162.0° | 86.4° |
| H17 | C12 | C11 | H14 | 38.2° | 83.8° |
| H17 | C12 | C11 | H15 | 79.7° | 156.1° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 2.0° | 0.3° |
