B0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C11 | sing | 1.36Å | 1.37Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.51Å | |
| N1 | C4 | sing | 1.47Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C6 | O1 | sing | 1.43Å | 1.43Å | |
| C14 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | O1 | sing | 1.43Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.0° | 119.9° |
| C10 | C9 | C8 | 121.5° | 120.1° |
| C9 | C10 | H10 | 120.0° | 120.1° |
| C10 | C9 | H17 | 119.3° | 119.9° |
| C10 | C11 | O2 | 120.3° | 120.1° |
| C10 | C11 | C12 | 119.2° | 119.9° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| O2 | C11 | C12 | 120.5° | 120.1° |
| C11 | O2 | H19 | 109.5° | 114.0° |
| C9 | C8 | C7 | 120.8° | 120.0° |
| C9 | C8 | C13 | 117.7° | 120.1° |
| C8 | C9 | H17 | 119.2° | 120.0° |
| C11 | C12 | C13 | 120.3° | 119.9° |
| C11 | C12 | H18 | 119.9° | 120.0° |
| C7 | C8 | C13 | 121.2° | 119.9° |
| C8 | C7 | N1 | 118.7° | 109.5° |
| C8 | C7 | H8 | 107.1° | 109.4° |
| C8 | C7 | H9 | 107.1° | 109.5° |
| C8 | C13 | C12 | 121.2° | 120.1° |
| C8 | C13 | H11 | 119.4° | 120.0° |
| C12 | C13 | H11 | 119.4° | 119.9° |
| C13 | C12 | H18 | 119.9° | 120.1° |
| C7 | N1 | C4 | 116.7° | 111.0° |
| C7 | N1 | H1 | 107.6° | 111.0° |
| N1 | C7 | H8 | 107.1° | 109.5° |
| N1 | C7 | H9 | 107.1° | 109.5° |
| N1 | C4 | C5 | 111.4° | 109.5° |
| N1 | C4 | C3 | 110.4° | 109.5° |
| C4 | N1 | H1 | 107.7° | 111.0° |
| N1 | C4 | H3 | 106.9° | 109.5° |
| C5 | C4 | C3 | 113.9° | 109.0° |
| C4 | C5 | C6 | 112.2° | 109.2° |
| C5 | C4 | H3 | 106.9° | 109.6° |
| C4 | C5 | H4 | 108.8° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.6° |
| C4 | C3 | C2 | 116.8° | 109.2° |
| C3 | C4 | H3 | 106.9° | 109.7° |
| C4 | C3 | H15 | 107.6° | 109.5° |
| C4 | C3 | H16 | 107.6° | 109.6° |
| C5 | C6 | O1 | 110.6° | 109.4° |
| C6 | C5 | H4 | 108.8° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C5 | C6 | H6 | 109.2° | 109.5° |
| C5 | C6 | H7 | 109.2° | 109.5° |
| C3 | C2 | C14 | 111.7° | 109.5° |
| C3 | C2 | O1 | 115.8° | 109.4° |
| C3 | C2 | C1 | 111.0° | 109.5° |
| C2 | C3 | H15 | 107.6° | 109.5° |
| C2 | C3 | H16 | 107.6° | 109.5° |
| C6 | O1 | C2 | 112.9° | 114.1° |
| O1 | C6 | H6 | 109.2° | 109.5° |
| O1 | C6 | H7 | 109.1° | 109.5° |
| C14 | C2 | O1 | 107.4° | 109.5° |
| C14 | C2 | C1 | 108.4° | 109.5° |
| C2 | C14 | H20 | 109.5° | 109.5° |
| C2 | C14 | H21 | 109.5° | 109.4° |
| C2 | C14 | H22 | 109.5° | 109.5° |
| O1 | C2 | C1 | 102.0° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.4° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.4° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.4° | 109.6° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| H20 | C14 | H22 | 109.4° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | O2 | 179.8° | 180.0° |
| C10 | C9 | C8 | H17 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C9 | C8 | C7 | 177.5° | 180.0° |
| C10 | C9 | C8 | C13 | 3.4° | 0.2° |
| C10 | C11 | O2 | C12 | 179.9° | 179.8° |
| C11 | C10 | C9 | C8 | 1.8° | 0.1° |
| C10 | C11 | C12 | C13 | 0.3° | 0.2° |
| C11 | C10 | C9 | H17 | 178.2° | 180.0° |
| C10 | C11 | C12 | H18 | 179.7° | 179.9° |
| C10 | C11 | O2 | H19 | 180.0° | 90.0° |
| O2 | C11 | C12 | C13 | 179.6° | 180.0° |
| O2 | C11 | C10 | H10 | 0.3° | 0.1° |
| O2 | C11 | C12 | H18 | 0.4° | 0.3° |
| C9 | C8 | C7 | C13 | 173.9° | 179.8° |
| C9 | C8 | C13 | C12 | 3.6° | 0.2° |
| C9 | C8 | C7 | N1 | 125.3° | 90.2° |
| C9 | C8 | C7 | H8 | 113.4° | 149.8° |
| C9 | C8 | C7 | H9 | 4.0° | 29.8° |
| C8 | C9 | C10 | H10 | 178.2° | 179.9° |
| C9 | C8 | C13 | H11 | 176.4° | 179.8° |
| C11 | C12 | C13 | C8 | 2.0° | 0.0° |
| C11 | C12 | C13 | H18 | 180.0° | 179.7° |
| C12 | C11 | C10 | H10 | 179.9° | 179.7° |
| C11 | C12 | C13 | H11 | 178.0° | 180.0° |
| C12 | C11 | O2 | H19 | 0.2° | 90.2° |
| C7 | C8 | C13 | C12 | 177.6° | 180.0° |
| C8 | C7 | N1 | H8 | 121.3° | 120.0° |
| C8 | C7 | N1 | H9 | 121.3° | 120.0° |
| C8 | C7 | N1 | C4 | 153.3° | 180.0° |
| C8 | C7 | N1 | H1 | 85.7° | 56.0° |
| C8 | C7 | H8 | H9 | 115.8° | 120.0° |
| C7 | C8 | C13 | H11 | 2.4° | 0.1° |
| C7 | C8 | C9 | H17 | 2.5° | 0.1° |
| C8 | C13 | C12 | H11 | 180.0° | 179.9° |
| C13 | C8 | C7 | N1 | 60.8° | 89.9° |
| C13 | C8 | C7 | H8 | 60.5° | 30.1° |
| C13 | C8 | C7 | H9 | 177.9° | 150.0° |
| C13 | C8 | C9 | H17 | 176.6° | 179.7° |
| C8 | C13 | C12 | H18 | 178.0° | 179.7° |
| C7 | N1 | C4 | H1 | 121.0° | 124.0° |
| C7 | N1 | C4 | C5 | 141.3° | 85.0° |
| C7 | N1 | C4 | C3 | 13.8° | 155.4° |
| C7 | N1 | C4 | H3 | 102.2° | 35.1° |
| N1 | C7 | H8 | H9 | 115.8° | 120.0° |
| N1 | C4 | C5 | C3 | 125.6° | 119.8° |
| N1 | C4 | C5 | H3 | 116.5° | 120.1° |
| N1 | C4 | C3 | H3 | 116.0° | 120.2° |
| N1 | C4 | C5 | C6 | 114.2° | 176.9° |
| N1 | C4 | C3 | C2 | 155.0° | 176.8° |
| N1 | C4 | C5 | H4 | 125.4° | 63.3° |
| N1 | C4 | C5 | H5 | 6.2° | 56.9° |
| C4 | N1 | C7 | H8 | 32.0° | 60.0° |
| C4 | N1 | C7 | H9 | 85.4° | 60.0° |
| N1 | C4 | C3 | H15 | 33.9° | 57.0° |
| N1 | C4 | C3 | H16 | 84.0° | 63.2° |
| C5 | C4 | C3 | H3 | 117.8° | 120.0° |
| C4 | C5 | C6 | H4 | 120.4° | 119.9° |
| C4 | C5 | C6 | H5 | 120.4° | 120.0° |
| C5 | C4 | C3 | C2 | 28.8° | 57.0° |
| C4 | C5 | C6 | O1 | 58.6° | 57.6° |
| C5 | C4 | N1 | H1 | 97.6° | 38.9° |
| C4 | C5 | H4 | H5 | 118.7° | 120.2° |
| C4 | C5 | C6 | H6 | 178.8° | 62.3° |
| C4 | C5 | C6 | H7 | 61.5° | 177.6° |
| C5 | C4 | C3 | H15 | 92.3° | 62.9° |
| C5 | C4 | C3 | H16 | 149.8° | 176.9° |
| C3 | C4 | C5 | C6 | 11.4° | 57.0° |
| C4 | C3 | C2 | H15 | 121.1° | 119.9° |
| C4 | C3 | C2 | H16 | 121.1° | 119.9° |
| C4 | C3 | C2 | C14 | 98.1° | 62.4° |
| C4 | C3 | C2 | O1 | 25.2° | 57.6° |
| C4 | C3 | C2 | C1 | 140.9° | 177.6° |
| C3 | C4 | N1 | H1 | 134.8° | 80.6° |
| C3 | C4 | C5 | H4 | 109.0° | 176.9° |
| C3 | C4 | C5 | H5 | 131.9° | 62.9° |
| C4 | C3 | H15 | H16 | 116.7° | 120.2° |
| C5 | C6 | O1 | H6 | 120.2° | 120.0° |
| C5 | C6 | O1 | H7 | 120.2° | 119.9° |
| C5 | C6 | O1 | C2 | 64.0° | 61.2° |
| C6 | C5 | C4 | H3 | 129.3° | 63.0° |
| C6 | C5 | H4 | H5 | 118.7° | 120.1° |
| C5 | C6 | H6 | H7 | 119.5° | 120.0° |
| C3 | C2 | O1 | C6 | 21.1° | 61.2° |
| C3 | C2 | C14 | O1 | 128.0° | 119.9° |
| C3 | C2 | C14 | C1 | 122.6° | 120.1° |
| C3 | C2 | O1 | C1 | 120.6° | 120.0° |
| C2 | C3 | C4 | H3 | 89.0° | 63.0° |
| C3 | C2 | C1 | H12 | 180.0° | 59.9° |
| C3 | C2 | C1 | H13 | 60.0° | 60.0° |
| C3 | C2 | C1 | H14 | 60.0° | 179.9° |
| C2 | C3 | H15 | H16 | 116.6° | 120.2° |
| C3 | C2 | C14 | H20 | 180.0° | 179.9° |
| C3 | C2 | C14 | H21 | 60.0° | 60.0° |
| C3 | C2 | C14 | H22 | 60.0° | 59.9° |
| C6 | O1 | C2 | C14 | 146.7° | 58.8° |
| C6 | O1 | C2 | C1 | 99.5° | 178.8° |
| O1 | C6 | C5 | H4 | 61.8° | 177.5° |
| O1 | C6 | C5 | H5 | 179.1° | 62.3° |
| O1 | C6 | H6 | H7 | 119.4° | 120.0° |
| C14 | C2 | O1 | C1 | 113.8° | 120.0° |
| C14 | C2 | C1 | H12 | 57.0° | 180.0° |
| C14 | C2 | C1 | H13 | 177.0° | 60.0° |
| C14 | C2 | C1 | H14 | 63.0° | 60.0° |
| C14 | C2 | C3 | H15 | 140.8° | 177.7° |
| C14 | C2 | C3 | H16 | 23.0° | 57.6° |
| C2 | C14 | H20 | H21 | 120.0° | 120.0° |
| C2 | C14 | H20 | H22 | 120.0° | 120.0° |
| C2 | C14 | H21 | H22 | 120.0° | 120.0° |
| C2 | O1 | C6 | H6 | 175.7° | 58.8° |
| C2 | O1 | C6 | H7 | 56.1° | 178.9° |
| O1 | C2 | C1 | H12 | 56.1° | 60.0° |
| O1 | C2 | C1 | H13 | 63.9° | 180.0° |
| O1 | C2 | C1 | H14 | 176.0° | 60.0° |
| O1 | C2 | C3 | H15 | 95.9° | 62.3° |
| O1 | C2 | C3 | H16 | 146.3° | 177.5° |
| O1 | C2 | C14 | H20 | 52.0° | 60.0° |
| O1 | C2 | C14 | H21 | 172.0° | 180.0° |
| O1 | C2 | C14 | H22 | 68.0° | 60.0° |
| C2 | C1 | H12 | H13 | 120.0° | 119.9° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | C3 | H15 | 19.8° | 57.7° |
| C1 | C2 | C3 | H16 | 98.1° | 62.5° |
| C1 | C2 | C14 | H20 | 57.5° | 60.0° |
| C1 | C2 | C14 | H21 | 62.5° | 60.0° |
| C1 | C2 | C14 | H22 | 177.4° | 180.0° |
| H1 | N1 | C4 | H3 | 18.8° | 159.1° |
| H1 | N1 | C7 | H8 | 153.0° | 64.0° |
| H1 | N1 | C7 | H9 | 35.6° | 176.0° |
| H3 | C4 | C5 | H4 | 8.9° | 56.9° |
| H3 | C4 | C5 | H5 | 110.3° | 177.1° |
| H3 | C4 | C3 | H15 | 149.9° | 177.1° |
| H3 | C4 | C3 | H16 | 32.0° | 57.0° |
| H4 | C5 | C6 | H6 | 58.4° | 57.6° |
| H4 | C5 | C6 | H7 | 178.1° | 62.5° |
| H5 | C5 | C6 | H6 | 60.7° | 177.7° |
| H5 | C5 | C6 | H7 | 58.9° | 57.6° |
| H10 | C10 | C9 | H17 | 1.8° | 0.0° |
| H11 | C13 | C12 | H18 | 2.0° | 0.3° |
| H12 | C1 | H13 | H14 | 119.9° | 120.1° |
| H20 | C14 | H21 | H22 | 120.0° | 120.0° |
