39C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.51Å | 1.57Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | C12 | sing | 1.53Å | 1.50Å | |
| C9 | O20 | doub | 1.21Å | 1.31Å | |
| C9 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.39Å | |
| C12 | O13 | sing | 1.43Å | 1.41Å | |
| C8 | N22 | sing | 1.47Å | 1.45Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| N22 | H28 | sing | 1.01Å | 1.00Å | |
| C8 | H29 | sing | 1.09Å | 1.10Å | |
| C7 | H45 | sing | 1.09Å | 1.10Å | |
| C7 | H46 | sing | 1.09Å | 1.10Å | |
| C1 | H51 | sing | 1.08Å | 1.08Å | |
| C2 | H50 | sing | 1.08Å | 1.08Å | |
| C3 | H49 | sing | 1.08Å | 1.08Å | |
| C4 | H48 | sing | 1.08Å | 1.08Å | |
| C5 | H47 | sing | 1.08Å | 1.08Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C11 | H37 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å | |
| C12 | H39 | sing | 1.09Å | 1.10Å | |
| O13 | H40 | sing | 0.97Å | 0.95Å | |
| N22 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 111.1° | 109.5° |
| C9 | C10 | C12 | 111.0° | 109.5° |
| C10 | C9 | O20 | 109.5° | 120.0° |
| C10 | C9 | C8 | 118.3° | 120.0° |
| C9 | C10 | H32 | 108.6° | 109.5° |
| C11 | C10 | C12 | 107.3° | 109.5° |
| C11 | C10 | H32 | 109.4° | 109.4° |
| C10 | C11 | H35 | 109.5° | 109.4° |
| C10 | C11 | H36 | 109.5° | 109.5° |
| C10 | C11 | H37 | 109.5° | 109.5° |
| C10 | C12 | O13 | 110.9° | 109.5° |
| C12 | C10 | H32 | 109.4° | 109.5° |
| C10 | C12 | H38 | 109.1° | 109.5° |
| C10 | C12 | H39 | 109.1° | 109.5° |
| O20 | C9 | C8 | 104.9° | 120.0° |
| C9 | C8 | C7 | 109.1° | 109.5° |
| C9 | C8 | N22 | 111.7° | 109.5° |
| C9 | C8 | H29 | 110.4° | 109.5° |
| C8 | C7 | C6 | 119.4° | 109.5° |
| C7 | C8 | N22 | 103.4° | 109.5° |
| C7 | C8 | H29 | 110.5° | 109.4° |
| C8 | C7 | H45 | 106.9° | 109.5° |
| C8 | C7 | H46 | 106.9° | 109.5° |
| C7 | C6 | C5 | 117.6° | 120.0° |
| C7 | C6 | C1 | 123.5° | 120.0° |
| C6 | C7 | H45 | 106.9° | 109.4° |
| C6 | C7 | H46 | 107.0° | 109.5° |
| O13 | C12 | H38 | 109.1° | 109.4° |
| O13 | C12 | H39 | 109.1° | 109.5° |
| C12 | O13 | H40 | 109.5° | 114.0° |
| C8 | N22 | H28 | 109.5° | 111.0° |
| N22 | C8 | H29 | 111.6° | 109.5° |
| C8 | N22 | H2 | 109.5° | 111.0° |
| C6 | C5 | C4 | 121.7° | 120.0° |
| C5 | C6 | C1 | 118.9° | 119.9° |
| C6 | C5 | H47 | 119.2° | 119.9° |
| C5 | C4 | C3 | 118.9° | 120.0° |
| C5 | C4 | H48 | 120.5° | 120.0° |
| C4 | C5 | H47 | 119.1° | 120.0° |
| C6 | C1 | C2 | 120.0° | 120.0° |
| C6 | C1 | H51 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.0° | 120.0° |
| C4 | C3 | H49 | 120.0° | 120.0° |
| C3 | C4 | H48 | 120.6° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C2 | C1 | H51 | 120.0° | 120.0° |
| C1 | C2 | H50 | 119.7° | 120.0° |
| C3 | C2 | H50 | 119.7° | 120.0° |
| C2 | C3 | H49 | 120.0° | 120.0° |
| H28 | N22 | H2 | 109.5° | 111.0° |
| H45 | C7 | H46 | 109.5° | 109.4° |
| H35 | C11 | H36 | 109.4° | 109.5° |
| H35 | C11 | H37 | 109.4° | 109.5° |
| H36 | C11 | H37 | 109.5° | 109.5° |
| H38 | C12 | H39 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | C12 | 121.6° | 120.0° |
| C9 | C10 | C11 | H32 | 119.8° | 120.0° |
| C9 | C10 | C12 | H32 | 119.8° | 120.0° |
| C10 | C9 | O20 | C8 | 128.0° | 179.9° |
| C10 | C9 | C8 | C7 | 168.8° | 75.0° |
| C9 | C10 | C12 | O13 | 33.8° | 175.0° |
| C10 | C9 | C8 | N22 | 77.5° | 165.0° |
| C10 | C9 | C8 | H29 | 47.3° | 45.0° |
| C9 | C10 | C11 | H35 | 180.0° | 60.0° |
| C9 | C10 | C11 | H36 | 60.0° | 59.9° |
| C9 | C10 | C11 | H37 | 60.0° | 180.0° |
| C9 | C10 | C12 | H38 | 154.0° | 55.1° |
| C9 | C10 | C12 | H39 | 86.4° | 65.0° |
| C11 | C10 | C12 | H32 | 118.6° | 120.0° |
| C11 | C10 | C9 | O20 | 158.8° | 95.1° |
| C11 | C10 | C9 | C8 | 38.7° | 85.0° |
| C11 | C10 | C12 | O13 | 87.8° | 65.0° |
| C10 | C11 | H35 | H36 | 120.0° | 120.0° |
| C10 | C11 | H35 | H37 | 120.0° | 120.0° |
| C10 | C11 | H36 | H37 | 120.0° | 120.0° |
| C11 | C10 | C12 | H38 | 32.4° | 175.1° |
| C11 | C10 | C12 | H39 | 152.0° | 55.0° |
| C12 | C10 | C9 | O20 | 39.4° | 24.9° |
| C12 | C10 | C9 | C8 | 80.6° | 155.0° |
| C10 | C12 | O13 | H38 | 120.2° | 120.0° |
| C10 | C12 | O13 | H39 | 120.2° | 120.0° |
| C12 | C10 | C11 | H35 | 58.5° | 60.0° |
| C12 | C10 | C11 | H36 | 61.6° | 180.0° |
| C12 | C10 | C11 | H37 | 178.4° | 60.0° |
| C10 | C12 | H38 | H39 | 119.4° | 120.1° |
| C10 | C12 | O13 | H40 | 47.2° | 180.0° |
| O20 | C9 | C8 | C7 | 68.8° | 105.0° |
| O20 | C9 | C8 | N22 | 44.9° | 15.1° |
| O20 | C9 | C8 | H29 | 169.7° | 135.1° |
| O20 | C9 | C10 | H32 | 80.8° | 145.0° |
| C9 | C8 | C7 | N22 | 119.0° | 120.0° |
| C9 | C8 | C7 | H29 | 121.4° | 120.0° |
| C9 | C8 | C7 | C6 | 164.3° | 175.0° |
| C9 | C8 | N22 | H29 | 124.1° | 120.0° |
| C9 | C8 | N22 | H28 | 180.0° | 63.9° |
| C9 | C8 | C7 | H45 | 74.3° | 65.0° |
| C9 | C8 | C7 | H46 | 42.9° | 55.0° |
| C8 | C9 | C10 | H32 | 159.1° | 34.9° |
| C9 | C8 | N22 | H2 | 60.0° | 60.1° |
| C8 | C7 | C6 | H45 | 121.4° | 120.0° |
| C8 | C7 | C6 | H46 | 121.4° | 120.0° |
| C7 | C8 | N22 | H29 | 118.8° | 120.0° |
| C8 | C7 | C6 | C5 | 178.8° | 89.7° |
| C8 | C7 | C6 | C1 | 0.8° | 90.0° |
| C7 | C8 | N22 | H28 | 62.9° | 176.0° |
| C8 | C7 | H45 | H46 | 115.5° | 120.0° |
| C7 | C8 | N22 | H2 | 177.1° | 60.0° |
| C6 | C7 | C8 | N22 | 76.7° | 65.0° |
| C7 | C6 | C5 | C1 | 179.6° | 179.7° |
| C7 | C6 | C5 | C4 | 180.0° | 180.0° |
| C7 | C6 | C1 | C2 | 179.4° | 179.8° |
| C6 | C7 | C8 | H29 | 42.9° | 55.0° |
| C6 | C7 | H45 | H46 | 115.5° | 120.0° |
| C7 | C6 | C1 | H51 | 0.6° | 0.0° |
| C7 | C6 | C5 | H47 | 0.0° | 0.1° |
| O13 | C12 | C10 | H32 | 153.6° | 55.0° |
| O13 | C12 | H38 | H39 | 119.4° | 120.0° |
| C8 | N22 | H28 | H2 | 120.0° | 124.0° |
| N22 | C8 | C7 | H45 | 44.7° | 55.0° |
| N22 | C8 | C7 | H46 | 161.9° | 175.0° |
| C6 | C5 | C4 | H47 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.5° | 0.1° |
| C5 | C6 | C1 | C2 | 0.2° | 0.5° |
| C5 | C6 | C7 | H45 | 57.4° | 150.3° |
| C5 | C6 | C7 | H46 | 59.8° | 30.3° |
| C5 | C6 | C1 | H51 | 179.8° | 179.7° |
| C6 | C5 | C4 | H48 | 179.5° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.3° |
| C5 | C4 | C3 | H48 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H49 | 179.8° | 180.0° |
| C6 | C1 | C2 | H51 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.5° | 0.5° |
| C1 | C6 | C7 | H45 | 122.2° | 30.0° |
| C1 | C6 | C7 | H46 | 120.6° | 150.0° |
| C6 | C1 | C2 | H50 | 179.5° | 179.8° |
| C1 | C6 | C5 | H47 | 179.7° | 179.8° |
| C4 | C3 | C2 | C1 | 0.3° | 0.2° |
| C4 | C3 | C2 | H49 | 180.0° | 180.0° |
| C4 | C3 | C2 | H50 | 179.7° | 180.0° |
| C3 | C4 | C5 | H47 | 179.5° | 180.0° |
| C1 | C2 | C3 | H50 | 180.0° | 179.8° |
| C1 | C2 | C3 | H49 | 179.7° | 179.8° |
| C3 | C2 | C1 | H51 | 179.5° | 179.8° |
| C2 | C3 | C4 | H48 | 179.8° | 180.0° |
| H28 | N22 | C8 | H29 | 55.9° | 56.1° |
| H29 | C8 | C7 | H45 | 164.3° | 175.0° |
| H29 | C8 | C7 | H46 | 78.5° | 65.0° |
| H29 | C8 | N22 | H2 | 64.1° | 180.0° |
| H51 | C1 | C2 | H50 | 0.5° | 0.0° |
| H50 | C2 | C3 | H49 | 0.3° | 0.0° |
| H49 | C3 | C4 | H48 | 0.2° | 0.0° |
| H48 | C4 | C5 | H47 | 0.5° | 0.1° |
| H32 | C10 | C11 | H35 | 60.2° | 180.0° |
| H32 | C10 | C11 | H36 | 179.8° | 60.0° |
| H32 | C10 | C11 | H37 | 59.8° | 60.0° |
| H32 | C10 | C12 | H38 | 86.2° | 65.0° |
| H32 | C10 | C12 | H39 | 33.4° | 175.0° |
| H35 | C11 | H36 | H37 | 119.9° | 120.0° |
| H38 | C12 | O13 | H40 | 167.4° | 60.0° |
| H39 | C12 | O13 | H40 | 73.0° | 60.0° |
