BIT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C4 | doub | 1.21Å | 1.25Å | |
| C4 | C5 | sing | 1.47Å | 1.42Å | |
| C4 | C3 | sing | 1.52Å | 1.49Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C18 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.37Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C3 | C11 | sing | 1.52Å | 1.54Å | |
| C3 | O1 | sing | 1.43Å | 1.51Å | |
| C3 | C2 | sing | 1.54Å | 1.54Å | |
| C11 | N2 | doub | 1.30Å | 1.39Å | |
| C11 | N1 | sing | 1.36Å | 1.33Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| N1 | C12 | sing | 1.40Å | 1.42Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C4 | C5 | 126.1° | 122.1° |
| O2 | C4 | C3 | 119.3° | 122.1° |
| C5 | C4 | C3 | 114.3° | 115.8° |
| C4 | C5 | C6 | 120.7° | 121.1° |
| C4 | C5 | C10 | 121.0° | 118.7° |
| C4 | C3 | C11 | 109.9° | 106.7° |
| C4 | C3 | O1 | 104.7° | 112.7° |
| C4 | C3 | C2 | 115.9° | 109.5° |
| C6 | C5 | C10 | 118.0° | 120.1° |
| C5 | C6 | C7 | 119.9° | 119.6° |
| C5 | C6 | H6 | 120.9° | 120.2° |
| C5 | C10 | C9 | 123.1° | 119.1° |
| C5 | C10 | N2 | 121.4° | 120.4° |
| C7 | C6 | H6 | 119.2° | 120.2° |
| C6 | C7 | C18 | 122.1° | 119.8° |
| C6 | C7 | C8 | 121.5° | 120.4° |
| C18 | C7 | C8 | 116.4° | 119.8° |
| C7 | C18 | H181 | 107.7° | 109.4° |
| C7 | C18 | H182 | 122.1° | 109.4° |
| C7 | C18 | H183 | 107.7° | 109.5° |
| C7 | C8 | C9 | 119.7° | 120.8° |
| C7 | C8 | H8 | 121.2° | 119.6° |
| H181 | C18 | H182 | 107.8° | 109.5° |
| H181 | C18 | H183 | 102.1° | 109.5° |
| H182 | C18 | H183 | 107.7° | 109.5° |
| C9 | C8 | H8 | 119.1° | 119.6° |
| C8 | C9 | C10 | 117.8° | 119.9° |
| C8 | C9 | H9 | 121.3° | 120.0° |
| C9 | C10 | N2 | 115.5° | 120.6° |
| C10 | C9 | H9 | 120.8° | 120.0° |
| C10 | N2 | C11 | 119.1° | 121.2° |
| C11 | C3 | O1 | 112.1° | 112.4° |
| C11 | C3 | C2 | 101.4° | 102.6° |
| C3 | C11 | N2 | 116.9° | 124.7° |
| C3 | C11 | N1 | 109.1° | 107.5° |
| O1 | C3 | C2 | 113.1° | 112.3° |
| C3 | O1 | HO1 | 104.7° | 106.8° |
| C3 | C2 | C1 | 101.9° | 102.3° |
| C3 | C2 | H21 | 115.1° | 110.8° |
| C3 | C2 | H22 | 115.1° | 110.9° |
| N2 | C11 | N1 | 130.5° | 127.8° |
| C11 | N1 | C1 | 111.1° | 110.3° |
| C11 | N1 | C12 | 129.3° | 124.8° |
| C1 | C2 | H21 | 115.1° | 110.8° |
| C1 | C2 | H22 | 115.1° | 110.9° |
| C2 | C1 | N1 | 105.5° | 106.5° |
| C2 | C1 | H11 | 113.7° | 110.1° |
| C2 | C1 | H12 | 113.7° | 110.0° |
| H21 | C2 | H22 | 95.3° | 110.9° |
| N1 | C1 | H11 | 113.7° | 110.1° |
| N1 | C1 | H12 | 113.7° | 110.0° |
| C1 | N1 | C12 | 119.1° | 124.9° |
| H11 | C1 | H12 | 96.8° | 110.1° |
| N1 | C12 | C13 | 116.0° | 120.1° |
| N1 | C12 | C17 | 124.0° | 120.1° |
| C13 | C12 | C17 | 119.9° | 119.8° |
| C12 | C13 | C14 | 121.1° | 120.0° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C12 | C17 | C16 | 119.3° | 119.9° |
| C12 | C17 | H17 | 120.0° | 120.0° |
| C14 | C13 | H13 | 119.2° | 120.0° |
| C13 | C14 | C15 | 118.1° | 120.0° |
| C13 | C14 | H14 | 121.7° | 120.0° |
| C15 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | C16 | 121.6° | 120.2° |
| C14 | C15 | H15 | 118.3° | 119.9° |
| C16 | C15 | H15 | 120.2° | 119.9° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | H16 | 120.3° | 120.0° |
| C17 | C16 | H16 | 119.8° | 119.9° |
| C16 | C17 | H17 | 120.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C4 | C5 | C3 | 172.4° | 180.0° |
| O2 | C4 | C5 | C6 | 17.3° | 26.7° |
| O2 | C4 | C5 | C10 | 169.0° | 153.1° |
| O2 | C4 | C3 | C11 | 144.4° | 140.9° |
| O2 | C4 | C3 | O1 | 95.1° | 95.3° |
| O2 | C4 | C3 | C2 | 30.3° | 30.5° |
| C4 | C5 | C6 | C10 | 173.9° | 179.9° |
| C4 | C5 | C6 | C7 | 175.3° | 179.8° |
| C4 | C5 | C6 | H6 | 4.7° | 0.1° |
| C4 | C5 | C10 | C9 | 174.2° | 179.5° |
| C4 | C5 | C10 | N2 | 7.1° | 0.5° |
| C5 | C4 | C3 | C11 | 42.6° | 39.1° |
| C5 | C4 | C3 | O1 | 77.9° | 84.7° |
| C5 | C4 | C3 | C2 | 156.8° | 149.5° |
| C3 | C4 | C5 | C6 | 155.1° | 153.3° |
| C3 | C4 | C5 | C10 | 18.6° | 26.9° |
| C4 | C3 | C11 | O1 | 116.0° | 124.0° |
| C4 | C3 | C11 | C2 | 123.1° | 115.1° |
| C4 | C3 | O1 | C2 | 127.1° | 124.2° |
| C4 | C3 | C11 | N2 | 46.7° | 31.7° |
| C4 | C3 | C11 | N1 | 152.2° | 148.5° |
| C4 | C3 | O1 | HO1 | 180.0° | 55.8° |
| C4 | C3 | C2 | C1 | 150.9° | 141.7° |
| C4 | C3 | C2 | H21 | 83.8° | 100.1° |
| C4 | C3 | C2 | H22 | 25.6° | 23.5° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C18 | 179.5° | 179.6° |
| C5 | C6 | C7 | C8 | 1.4° | 0.7° |
| C6 | C5 | C10 | C9 | 0.4° | 0.3° |
| C6 | C5 | C10 | N2 | 179.1° | 179.4° |
| C10 | C5 | C6 | C7 | 1.4° | 0.3° |
| C10 | C5 | C6 | H6 | 178.6° | 180.0° |
| C5 | C10 | C9 | C8 | 0.7° | 0.6° |
| C5 | C10 | C9 | N2 | 178.8° | 179.0° |
| C5 | C10 | C9 | H9 | 179.3° | 179.4° |
| C5 | C10 | N2 | C11 | 4.3° | 11.3° |
| C6 | C7 | C18 | C8 | 178.2° | 179.7° |
| C6 | C7 | C18 | H181 | 54.7° | 90.3° |
| C6 | C7 | C18 | H182 | 180.0° | 29.7° |
| C6 | C7 | C18 | H183 | 54.7° | 149.7° |
| C6 | C7 | C8 | C9 | 0.3° | 0.4° |
| C6 | C7 | C8 | H8 | 179.7° | 179.7° |
| H6 | C6 | C7 | C18 | 0.5° | 0.1° |
| H6 | C6 | C7 | C8 | 178.6° | 179.6° |
| C7 | C18 | H181 | H182 | 133.4° | 120.0° |
| C7 | C18 | H181 | H183 | 113.3° | 120.0° |
| C7 | C18 | H182 | H183 | 125.3° | 120.0° |
| C18 | C7 | C8 | C9 | 178.5° | 179.9° |
| C18 | C7 | C8 | H8 | 1.5° | 0.0° |
| C8 | C7 | C18 | H181 | 127.1° | 90.0° |
| C8 | C7 | C18 | H182 | 1.8° | 150.0° |
| C8 | C7 | C18 | H183 | 123.5° | 30.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.8° | 0.2° |
| C7 | C8 | C9 | H9 | 179.2° | 179.7° |
| H181 | C18 | H182 | H183 | 109.5° | 120.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N2 | 178.0° | 179.6° |
| H8 | C8 | C9 | C10 | 179.2° | 179.7° |
| H8 | C8 | C9 | H9 | 0.8° | 0.4° |
| C9 | C10 | N2 | C11 | 176.9° | 169.7° |
| N2 | C10 | C9 | H9 | 2.0° | 0.3° |
| C10 | N2 | C11 | C3 | 23.5° | 7.0° |
| C10 | N2 | C11 | N1 | 179.8° | 173.2° |
| C11 | C3 | O1 | C2 | 113.8° | 115.1° |
| C3 | C11 | N2 | N1 | 156.3° | 179.8° |
| C11 | C3 | O1 | HO1 | 61.0° | 64.9° |
| C11 | C3 | C2 | C1 | 32.0° | 28.7° |
| C11 | C3 | C2 | H21 | 157.3° | 146.8° |
| C11 | C3 | C2 | H22 | 93.3° | 89.6° |
| C3 | C11 | N1 | C1 | 13.1° | 23.9° |
| C3 | C11 | N1 | C12 | 159.2° | 156.0° |
| O1 | C3 | C11 | N2 | 69.3° | 92.3° |
| O1 | C3 | C11 | N1 | 91.8° | 87.5° |
| O1 | C3 | C2 | C1 | 88.2° | 92.3° |
| O1 | C3 | C2 | H21 | 37.1° | 25.8° |
| O1 | C3 | C2 | H22 | 146.6° | 149.5° |
| C2 | C3 | C11 | N2 | 169.8° | 146.8° |
| C2 | C3 | C11 | N1 | 29.0° | 33.3° |
| C2 | C3 | O1 | HO1 | 52.9° | 180.0° |
| C3 | C2 | C1 | H21 | 125.2° | 118.2° |
| C3 | C2 | C1 | H22 | 125.3° | 118.2° |
| C3 | C2 | H21 | H22 | 121.0° | 123.6° |
| C3 | C2 | C1 | N1 | 25.9° | 16.1° |
| C3 | C2 | C1 | H11 | 99.4° | 103.2° |
| C3 | C2 | C1 | H12 | 151.2° | 135.3° |
| N2 | C11 | N1 | C1 | 170.8° | 156.2° |
| N2 | C11 | N1 | C12 | 1.5° | 23.8° |
| C11 | N1 | C1 | C2 | 8.7° | 4.5° |
| C11 | N1 | C1 | C12 | 173.2° | 179.9° |
| C11 | N1 | C1 | H11 | 116.6° | 123.8° |
| C11 | N1 | C1 | H12 | 133.9° | 114.7° |
| C11 | N1 | C12 | C13 | 35.3° | 179.9° |
| C11 | N1 | C12 | C17 | 149.3° | 0.3° |
| C1 | C2 | H21 | H22 | 121.0° | 123.6° |
| C2 | C1 | N1 | H11 | 125.3° | 119.3° |
| C2 | C1 | N1 | H12 | 125.3° | 119.2° |
| C2 | C1 | H11 | H12 | 119.6° | 121.5° |
| C2 | C1 | N1 | C12 | 178.1° | 175.5° |
| H21 | C2 | C1 | N1 | 151.2° | 134.3° |
| H21 | C2 | C1 | H11 | 25.9° | 15.0° |
| H21 | C2 | C1 | H12 | 83.6° | 106.5° |
| H22 | C2 | C1 | N1 | 99.4° | 102.1° |
| H22 | C2 | C1 | H11 | 135.4° | 138.6° |
| H22 | C2 | C1 | H12 | 25.9° | 17.1° |
| N1 | C1 | H11 | H12 | 119.6° | 121.4° |
| C1 | N1 | C12 | C13 | 152.9° | 0.1° |
| C1 | N1 | C12 | C17 | 22.5° | 179.6° |
| H11 | C1 | N1 | C12 | 56.6° | 56.1° |
| H12 | C1 | N1 | C12 | 52.9° | 65.4° |
| N1 | C12 | C13 | C17 | 175.6° | 179.7° |
| N1 | C12 | C13 | C14 | 177.7° | 180.0° |
| N1 | C12 | C13 | H13 | 2.3° | 0.0° |
| N1 | C12 | C17 | C16 | 174.5° | 179.7° |
| N1 | C12 | C17 | H17 | 5.5° | 0.3° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 3.1° | 0.0° |
| C12 | C13 | C14 | H14 | 176.9° | 179.9° |
| C13 | C12 | C17 | C16 | 0.8° | 0.6° |
| C13 | C12 | C17 | H17 | 179.2° | 180.0° |
| C17 | C12 | C13 | C14 | 2.1° | 0.3° |
| C17 | C12 | C13 | H13 | 177.9° | 179.7° |
| C12 | C17 | C16 | C15 | 2.5° | 0.6° |
| C12 | C17 | C16 | H17 | 180.0° | 179.5° |
| C12 | C17 | C16 | H16 | 177.5° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.4° | 0.0° |
| C13 | C14 | C15 | H15 | 178.7° | 180.0° |
| H13 | C13 | C14 | C15 | 176.9° | 180.0° |
| H13 | C13 | C14 | H14 | 3.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.4° | 0.3° |
| C14 | C15 | C16 | H16 | 178.5° | 180.0° |
| H14 | C14 | C15 | C16 | 178.7° | 179.9° |
| H14 | C14 | C15 | H15 | 1.3° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | H17 | 177.5° | 180.0° |
| H15 | C15 | C16 | C17 | 178.5° | 179.7° |
| H15 | C15 | C16 | H16 | 1.5° | 0.0° |
| H16 | C16 | C17 | H17 | 2.5° | 0.2° |
