L47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.46Å | Aromatic |
| C3 | C11 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | CL35 | sing | 1.74Å | 1.71Å | |
| C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C11 | N12 | doub | 1.29Å | 1.35Å | |
| C11 | C15 | sing | 1.51Å | 1.51Å | |
| N12 | N13 | sing | 1.39Å | 1.29Å | |
| N13 | C14 | sing | 1.47Å | 1.48Å | |
| N13 | C20 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | sing | 1.54Å | 1.47Å | |
| C14 | C18 | sing | 1.51Å | 1.47Å | |
| C14 | H14 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C18 | C26 | doub | 1.38Å | 1.45Å | Aromatic |
| C18 | C30 | sing | 1.38Å | 1.45Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | O25 | doub | 1.21Å | 1.23Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å | |
| C26 | C27 | sing | 1.38Å | 1.44Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.44Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | sing | 1.39Å | 1.45Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | doub | 1.39Å | 1.44Å | Aromatic |
| C29 | O36 | sing | 1.36Å | 1.38Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| O36 | H36 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.6° | 120.2° |
| C2 | C1 | H1 | 118.9° | 119.9° |
| C1 | C2 | C3 | 117.4° | 119.9° |
| C1 | C2 | H2 | 121.3° | 120.1° |
| C6 | C1 | H1 | 119.5° | 119.9° |
| C1 | C6 | C5 | 121.8° | 120.3° |
| C1 | C6 | H6 | 119.9° | 119.8° |
| C3 | C2 | H2 | 121.3° | 120.0° |
| C2 | C3 | C4 | 119.7° | 119.7° |
| C2 | C3 | C11 | 119.5° | 120.2° |
| C4 | C3 | C11 | 120.8° | 120.2° |
| C3 | C4 | C5 | 123.4° | 119.8° |
| C3 | C4 | CL35 | 116.3° | 120.1° |
| C3 | C11 | N12 | 128.0° | 125.3° |
| C3 | C11 | C15 | 131.9° | 125.3° |
| C5 | C4 | CL35 | 120.1° | 120.1° |
| C4 | C5 | C6 | 116.1° | 120.2° |
| C4 | C5 | H5 | 122.1° | 119.9° |
| C6 | C5 | H5 | 121.8° | 119.9° |
| C5 | C6 | H6 | 118.4° | 119.9° |
| N12 | C11 | C15 | 99.6° | 109.5° |
| C11 | N12 | N13 | 114.5° | 114.1° |
| C11 | C15 | C14 | 111.4° | 104.0° |
| C11 | C15 | H151 | 111.5° | 110.5° |
| C11 | C15 | H152 | 111.5° | 110.5° |
| N12 | N13 | C14 | 114.3° | 108.9° |
| N12 | N13 | C20 | 119.8° | 125.5° |
| C14 | N13 | C20 | 125.9° | 125.6° |
| N13 | C14 | C15 | 95.1° | 103.6° |
| N13 | C14 | C18 | 131.3° | 111.0° |
| N13 | C14 | H14 | 117.0° | 110.3° |
| N13 | C20 | C21 | 115.4° | 120.0° |
| N13 | C20 | O25 | 122.6° | 120.0° |
| C15 | C14 | C18 | 126.7° | 110.6° |
| C15 | C14 | H14 | 124.4° | 110.6° |
| C14 | C15 | H151 | 111.5° | 110.7° |
| C14 | C15 | H152 | 111.5° | 110.4° |
| C18 | C14 | H14 | 62.3° | 110.5° |
| C14 | C18 | C26 | 116.5° | 120.0° |
| C14 | C18 | C30 | 121.8° | 120.0° |
| H151 | C15 | H152 | 98.8° | 110.6° |
| C26 | C18 | C30 | 121.6° | 120.0° |
| C18 | C26 | C27 | 121.6° | 120.1° |
| C18 | C26 | H26 | 119.3° | 119.9° |
| C18 | C30 | C29 | 116.5° | 120.0° |
| C18 | C30 | H30 | 122.0° | 120.0° |
| C21 | C20 | O25 | 121.8° | 120.0° |
| C20 | C21 | H211 | 115.4° | 109.4° |
| C20 | C21 | H212 | 110.1° | 109.5° |
| C20 | C21 | H213 | 110.1° | 109.5° |
| H211 | C21 | H212 | 110.0° | 109.5° |
| H211 | C21 | H213 | 110.1° | 109.5° |
| H212 | C21 | H213 | 100.1° | 109.5° |
| C27 | C26 | H26 | 119.1° | 120.0° |
| C26 | C27 | C28 | 116.9° | 120.1° |
| C26 | C27 | H27 | 121.5° | 120.0° |
| C28 | C27 | H27 | 121.6° | 120.0° |
| C27 | C28 | C29 | 121.4° | 119.9° |
| C27 | C28 | H28 | 119.2° | 120.0° |
| C29 | C28 | H28 | 119.4° | 120.0° |
| C28 | C29 | C30 | 121.9° | 119.9° |
| C28 | C29 | O36 | 118.2° | 120.1° |
| C30 | C29 | O36 | 119.8° | 120.1° |
| C29 | C30 | H30 | 121.6° | 120.0° |
| C29 | O36 | H36 | 118.2° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 1.3° | 0.3° |
| C1 | C2 | C3 | C11 | 178.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 179.9° |
| C1 | C6 | C5 | C4 | 0.5° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| H1 | C1 | C6 | C5 | 179.7° | 180.0° |
| H1 | C1 | C6 | H6 | 0.3° | 0.0° |
| C2 | C3 | C4 | C11 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 2.1° | 0.6° |
| C2 | C3 | C4 | CL35 | 173.2° | 180.0° |
| C2 | C3 | C11 | N12 | 14.6° | 180.0° |
| C2 | C3 | C11 | C15 | 155.7° | 0.0° |
| H2 | C2 | C3 | C4 | 178.7° | 179.8° |
| H2 | C2 | C3 | C11 | 1.4° | 0.1° |
| C3 | C4 | C5 | CL35 | 175.1° | 179.4° |
| C3 | C4 | C5 | C6 | 1.7° | 0.6° |
| C3 | C4 | C5 | H5 | 178.4° | 179.7° |
| C4 | C3 | C11 | N12 | 165.3° | 0.3° |
| C4 | C3 | C11 | C15 | 24.3° | 179.7° |
| C11 | C3 | C4 | C5 | 177.8° | 179.7° |
| C11 | C3 | C4 | CL35 | 6.9° | 0.3° |
| C3 | C11 | N12 | C15 | 172.7° | 180.0° |
| C3 | C11 | N12 | N13 | 176.8° | 180.0° |
| C3 | C11 | C15 | C14 | 166.4° | 179.8° |
| C3 | C11 | C15 | H151 | 68.3° | 61.3° |
| C3 | C11 | C15 | H152 | 41.1° | 61.4° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.5° | 179.7° |
| CL35 | C4 | C5 | C6 | 173.4° | 180.0° |
| CL35 | C4 | C5 | H5 | 6.5° | 0.2° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| C11 | N12 | N13 | C14 | 3.6° | 0.2° |
| C11 | N12 | N13 | C20 | 176.4° | 180.0° |
| N12 | C11 | C15 | C14 | 21.3° | 0.2° |
| N12 | C11 | C15 | H151 | 104.0° | 118.6° |
| N12 | C11 | C15 | H152 | 146.6° | 118.6° |
| C15 | C11 | N12 | N13 | 10.5° | 0.0° |
| C11 | C15 | C14 | N13 | 21.8° | 0.3° |
| C11 | C15 | C14 | H151 | 125.3° | 118.7° |
| C11 | C15 | C14 | H152 | 125.3° | 118.5° |
| C11 | C15 | C14 | C18 | 131.4° | 118.7° |
| C11 | C15 | C14 | H14 | 149.6° | 118.5° |
| C11 | C15 | H151 | H152 | 117.4° | 122.7° |
| N12 | N13 | C14 | C20 | 180.0° | 179.7° |
| N12 | N13 | C14 | C15 | 15.8° | 0.3° |
| N12 | N13 | C14 | C18 | 135.5° | 118.4° |
| N12 | N13 | C14 | H14 | 148.8° | 118.7° |
| N12 | N13 | C20 | C21 | 144.4° | 0.1° |
| N12 | N13 | C20 | O25 | 29.8° | 180.0° |
| N13 | C14 | C15 | C18 | 153.2° | 119.0° |
| N13 | C14 | C15 | H14 | 127.8° | 118.2° |
| N13 | C14 | C18 | H14 | 102.8° | 122.8° |
| N13 | C14 | C15 | H151 | 103.4° | 118.4° |
| N13 | C14 | C15 | H152 | 147.1° | 118.8° |
| N13 | C14 | C18 | C26 | 76.6° | 34.4° |
| N13 | C14 | C18 | C30 | 102.3° | 145.4° |
| C14 | N13 | C20 | C21 | 35.6° | 179.8° |
| C14 | N13 | C20 | O25 | 150.2° | 0.3° |
| C20 | N13 | C14 | C15 | 164.2° | 179.9° |
| C20 | N13 | C14 | C18 | 44.5° | 61.4° |
| C20 | N13 | C14 | H14 | 31.2° | 61.5° |
| N13 | C20 | C21 | O25 | 174.3° | 179.9° |
| N13 | C20 | C21 | H211 | 180.0° | 90.0° |
| N13 | C20 | C21 | H212 | 54.7° | 30.0° |
| N13 | C20 | C21 | H213 | 54.7° | 150.0° |
| C15 | C14 | C18 | H14 | 113.9° | 122.9° |
| C14 | C15 | H151 | H152 | 117.4° | 122.6° |
| C15 | C14 | C18 | C26 | 66.8° | 80.0° |
| C15 | C14 | C18 | C30 | 114.4° | 100.3° |
| C18 | C14 | C15 | H151 | 103.3° | 122.6° |
| C18 | C14 | C15 | H152 | 6.1° | 0.1° |
| C14 | C18 | C26 | C30 | 178.9° | 179.8° |
| C14 | C18 | C26 | C27 | 176.8° | 180.0° |
| C14 | C18 | C26 | H26 | 3.3° | 0.0° |
| C14 | C18 | C30 | C29 | 177.5° | 179.8° |
| C14 | C18 | C30 | H30 | 2.5° | 0.2° |
| H14 | C14 | C15 | H151 | 24.4° | 0.2° |
| H14 | C14 | C15 | H152 | 85.0° | 122.9° |
| H14 | C14 | C18 | C26 | 179.4° | 157.1° |
| H14 | C14 | C18 | C30 | 0.5° | 22.6° |
| C18 | C26 | C27 | H26 | 180.0° | 179.9° |
| C18 | C26 | C27 | C28 | 0.9° | 0.0° |
| C18 | C26 | C27 | H27 | 179.1° | 180.0° |
| C26 | C18 | C30 | C29 | 1.3° | 0.5° |
| C26 | C18 | C30 | H30 | 178.7° | 179.9° |
| C30 | C18 | C26 | C27 | 2.1° | 0.3° |
| C30 | C18 | C26 | H26 | 177.8° | 179.8° |
| C18 | C30 | C29 | C28 | 0.6° | 0.4° |
| C18 | C30 | C29 | H30 | 180.0° | 179.6° |
| C18 | C30 | C29 | O36 | 178.2° | 179.7° |
| C20 | C21 | H211 | H212 | 125.3° | 120.0° |
| C20 | C21 | H211 | H213 | 125.4° | 120.0° |
| C20 | C21 | H212 | H213 | 115.9° | 120.0° |
| O25 | C20 | C21 | H211 | 5.7° | 90.0° |
| O25 | C20 | C21 | H212 | 119.5° | 150.0° |
| O25 | C20 | C21 | H213 | 131.0° | 30.0° |
| H211 | C21 | H212 | H213 | 115.8° | 120.1° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 1.0° | 0.0° |
| C26 | C27 | C28 | H28 | 179.0° | 179.9° |
| H26 | C26 | C27 | C28 | 179.1° | 179.9° |
| H26 | C26 | C27 | H27 | 1.0° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 1.8° | 0.2° |
| C27 | C28 | C29 | O36 | 177.0° | 180.0° |
| H27 | C27 | C28 | C29 | 179.0° | 180.0° |
| H27 | C27 | C28 | H28 | 1.0° | 0.1° |
| C28 | C29 | C30 | O36 | 178.8° | 179.8° |
| C28 | C29 | C30 | H30 | 179.4° | 179.9° |
| C28 | C29 | O36 | H36 | 180.0° | 90.0° |
| H28 | C28 | C29 | C30 | 178.2° | 179.9° |
| H28 | C28 | C29 | O36 | 3.0° | 0.0° |
| C30 | C29 | O36 | H36 | 1.1° | 89.8° |
| O36 | C29 | C30 | H30 | 1.8° | 0.1° |
