L46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| O9 | C8 | doub | 1.22Å | 1.23Å | |
| C29 | C27 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C3 | C7 | doub | 1.36Å | 1.50Å | Aromatic |
| C27 | O28 | doub | 1.21Å | 1.22Å | |
| C27 | C4 | sing | 1.47Å | 1.50Å | |
| C4 | C5 | doub | 1.39Å | 1.49Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.50Å | |
| C8 | N10 | sing | 1.35Å | 1.34Å | |
| C7 | N6 | sing | 1.38Å | 1.34Å | Aromatic |
| C5 | N6 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C26 | sing | 1.51Å | 1.51Å | |
| C6 | N10 | sing | 1.46Å | 1.46Å | |
| C26 | H1 | sing | 1.09Å | 1.10Å | |
| C26 | H2 | sing | 1.09Å | 1.10Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C29 | H4 | sing | 1.09Å | 1.10Å | |
| C29 | H5 | sing | 1.09Å | 1.10Å | |
| C29 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| N10 | H13 | sing | 0.97Å | 1.00Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C1 | C2 | H10 | 109.4° | 109.5° |
| C1 | C2 | H11 | 109.5° | 109.5° |
| C2 | C3 | C4 | 128.7° | 126.5° |
| C2 | C3 | C7 | 127.5° | 126.5° |
| C3 | C2 | H10 | 109.5° | 109.4° |
| C3 | C2 | H11 | 109.5° | 109.5° |
| O9 | C8 | C7 | 121.3° | 120.0° |
| O9 | C8 | N10 | 122.3° | 120.0° |
| C29 | C27 | O28 | 120.0° | 120.0° |
| C29 | C27 | C4 | 118.8° | 120.0° |
| C27 | C29 | H4 | 109.5° | 109.4° |
| C27 | C29 | H5 | 109.5° | 109.5° |
| C27 | C29 | H6 | 109.5° | 109.5° |
| C4 | C3 | C7 | 103.7° | 107.0° |
| C3 | C4 | C27 | 128.8° | 126.5° |
| C3 | C4 | C5 | 107.8° | 107.0° |
| C3 | C7 | C8 | 124.1° | 125.8° |
| C3 | C7 | N6 | 110.0° | 108.4° |
| O28 | C27 | C4 | 121.2° | 120.0° |
| C27 | C4 | C5 | 123.4° | 126.5° |
| C4 | C5 | N6 | 107.9° | 108.3° |
| C4 | C5 | C26 | 127.9° | 125.9° |
| C7 | C8 | N10 | 116.3° | 120.0° |
| C8 | C7 | N6 | 125.8° | 125.8° |
| C8 | N10 | C6 | 123.1° | 120.0° |
| C8 | N10 | H13 | 118.5° | 120.0° |
| C7 | N6 | C5 | 110.5° | 109.3° |
| C7 | N6 | H12 | 124.7° | 125.3° |
| N6 | C5 | C26 | 124.2° | 125.8° |
| C5 | N6 | H12 | 124.8° | 125.4° |
| C5 | C26 | H1 | 109.5° | 109.5° |
| C5 | C26 | H2 | 109.5° | 109.5° |
| C5 | C26 | H3 | 109.5° | 109.5° |
| C6 | N10 | H13 | 118.4° | 120.0° |
| N10 | C6 | H14 | 109.5° | 109.5° |
| N10 | C6 | H15 | 109.5° | 109.5° |
| N10 | C6 | H16 | 109.5° | 109.5° |
| H1 | C26 | H2 | 109.5° | 109.4° |
| H1 | C26 | H3 | 109.5° | 109.4° |
| H2 | C26 | H3 | 109.4° | 109.5° |
| H4 | C29 | H5 | 109.4° | 109.4° |
| H4 | C29 | H6 | 109.5° | 109.5° |
| H5 | C29 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H10 | C2 | H11 | 109.5° | 109.4° |
| H14 | C6 | H15 | 109.5° | 109.5° |
| H14 | C6 | H16 | 109.5° | 109.4° |
| H15 | C6 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 120.0° | 120.1° |
| C1 | C2 | C3 | C4 | 68.8° | 90.0° |
| C1 | C2 | C3 | C7 | 109.1° | 90.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.1° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | H10 | H11 | 120.0° | 120.0° |
| C2 | C3 | C4 | C7 | 178.3° | 180.0° |
| C2 | C3 | C4 | C27 | 2.6° | 0.2° |
| C2 | C3 | C4 | C5 | 179.0° | 180.0° |
| C2 | C3 | C7 | C8 | 2.2° | 0.0° |
| C2 | C3 | C7 | N6 | 179.0° | 179.9° |
| C3 | C2 | C1 | H7 | 180.0° | 60.0° |
| C3 | C2 | C1 | H8 | 60.0° | 180.0° |
| C3 | C2 | C1 | H9 | 60.0° | 60.0° |
| C3 | C2 | H10 | H11 | 120.0° | 119.9° |
| O9 | C8 | C7 | C3 | 33.1° | 0.0° |
| O9 | C8 | C7 | N10 | 179.5° | 180.0° |
| O9 | C8 | C7 | N6 | 148.3° | 179.9° |
| O9 | C8 | N10 | C6 | 2.1° | 0.0° |
| O9 | C8 | N10 | H13 | 177.9° | 180.0° |
| C29 | C27 | C4 | C3 | 26.6° | 91.6° |
| C29 | C27 | O28 | C4 | 177.1° | 179.9° |
| C29 | C27 | C4 | C5 | 151.5° | 88.7° |
| C27 | C29 | H4 | H5 | 120.0° | 120.0° |
| C27 | C29 | H4 | H6 | 120.0° | 120.0° |
| C27 | C29 | H5 | H6 | 120.0° | 120.0° |
| C3 | C4 | C27 | O28 | 156.2° | 88.5° |
| C3 | C4 | C27 | C5 | 178.2° | 179.7° |
| C4 | C3 | C7 | C8 | 179.4° | 180.0° |
| C4 | C3 | C7 | N6 | 0.7° | 0.0° |
| C3 | C4 | C5 | N6 | 0.6° | 0.0° |
| C3 | C4 | C5 | C26 | 179.8° | 180.0° |
| C4 | C3 | C2 | H10 | 171.2° | 150.0° |
| C4 | C3 | C2 | H11 | 51.2° | 30.1° |
| C7 | C3 | C4 | C27 | 179.1° | 179.7° |
| C7 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C7 | C8 | N6 | 178.6° | 179.9° |
| C3 | C7 | C8 | N10 | 147.4° | 180.0° |
| C3 | C7 | N6 | C5 | 0.3° | 0.0° |
| C7 | C3 | C2 | H10 | 10.9° | 30.0° |
| C7 | C3 | C2 | H11 | 130.9° | 149.9° |
| C3 | C7 | N6 | H12 | 179.7° | 179.9° |
| O28 | C27 | C4 | C5 | 25.6° | 91.2° |
| O28 | C27 | C29 | H4 | 0.0° | 95.0° |
| O28 | C27 | C29 | H5 | 120.0° | 145.0° |
| O28 | C27 | C29 | H6 | 120.0° | 25.0° |
| C27 | C4 | C5 | N6 | 179.1° | 179.7° |
| C27 | C4 | C5 | C26 | 1.3° | 0.3° |
| C4 | C27 | C29 | H4 | 177.2° | 85.1° |
| C4 | C27 | C29 | H5 | 57.2° | 34.9° |
| C4 | C27 | C29 | H6 | 62.8° | 154.9° |
| C4 | C5 | N6 | C7 | 0.2° | 0.0° |
| C4 | C5 | N6 | C26 | 179.6° | 180.0° |
| C4 | C5 | C26 | H1 | 89.8° | 84.8° |
| C4 | C5 | C26 | H2 | 150.2° | 155.2° |
| C4 | C5 | C26 | H3 | 30.3° | 35.2° |
| C4 | C5 | N6 | H12 | 179.8° | 179.9° |
| C8 | C7 | N6 | C5 | 179.0° | 180.0° |
| C7 | C8 | N10 | C6 | 177.3° | 180.0° |
| C8 | C7 | N6 | H12 | 1.0° | 0.1° |
| C7 | C8 | N10 | H13 | 2.7° | 0.0° |
| N10 | C8 | C7 | N6 | 31.2° | 0.0° |
| C8 | N10 | C6 | H13 | 180.0° | 180.0° |
| C8 | N10 | C6 | H14 | 180.0° | 60.0° |
| C8 | N10 | C6 | H15 | 60.0° | 60.0° |
| C8 | N10 | C6 | H16 | 60.0° | 180.0° |
| C7 | N6 | C5 | H12 | 180.0° | 179.9° |
| C7 | N6 | C5 | C26 | 179.8° | 180.0° |
| N6 | C5 | C26 | H1 | 89.8° | 95.2° |
| N6 | C5 | C26 | H2 | 30.2° | 24.8° |
| N6 | C5 | C26 | H3 | 150.2° | 144.8° |
| C5 | C26 | H1 | H2 | 120.0° | 120.1° |
| C5 | C26 | H1 | H3 | 120.0° | 120.0° |
| C5 | C26 | H2 | H3 | 120.0° | 120.1° |
| C26 | C5 | N6 | H12 | 0.2° | 0.1° |
| N10 | C6 | H14 | H15 | 120.0° | 120.0° |
| N10 | C6 | H14 | H16 | 120.0° | 120.0° |
| N10 | C6 | H15 | H16 | 120.0° | 120.0° |
| H1 | C26 | H2 | H3 | 120.0° | 119.9° |
| H4 | C29 | H5 | H6 | 120.0° | 120.0° |
| H7 | C1 | H8 | H9 | 120.0° | 119.9° |
| H7 | C1 | C2 | H10 | 60.0° | 60.0° |
| H7 | C1 | C2 | H11 | 60.0° | 180.0° |
| H8 | C1 | C2 | H10 | 60.0° | 60.0° |
| H8 | C1 | C2 | H11 | 180.0° | 60.0° |
| H9 | C1 | C2 | H10 | 180.0° | 180.0° |
| H9 | C1 | C2 | H11 | 60.0° | 60.0° |
| H13 | N10 | C6 | H14 | 0.0° | 120.0° |
| H13 | N10 | C6 | H15 | 120.0° | 120.0° |
| H13 | N10 | C6 | H16 | 120.0° | 0.0° |
| H14 | C6 | H15 | H16 | 120.0° | 119.9° |
