531
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.33Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.54Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.53Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | N8 | sing | 1.47Å | 1.35Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | N8 | sing | 1.47Å | 1.33Å | |
| C2 | C3 | doub | 1.38Å | 1.33Å | Aromatic |
| N8 | C9 | sing | 1.47Å | 1.34Å | |
| C5 | C4 | doub | 1.38Å | 1.32Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C16 | C14 | sing | 1.51Å | 1.51Å | |
| C10 | C14 | sing | 1.51Å | 1.55Å | |
| C3 | C4 | sing | 1.38Å | 1.53Å | Aromatic |
| C14 | O15 | doub | 1.21Å | 1.41Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C2 | 120.0° | 120.0° |
| C7 | C6 | C5 | 120.8° | 120.0° |
| C7 | C6 | H61 | 119.6° | 120.0° |
| C6 | C7 | H71 | 120.0° | 120.0° |
| C7 | C2 | C1 | 121.4° | 120.0° |
| C7 | C2 | C3 | 118.7° | 120.0° |
| C2 | C7 | H71 | 120.0° | 120.0° |
| C6 | C5 | C4 | 119.5° | 120.0° |
| C6 | C5 | H51 | 120.3° | 120.0° |
| C5 | C6 | H61 | 119.6° | 120.1° |
| C12 | C13 | N8 | 120.6° | 109.5° |
| C13 | C12 | C11 | 115.5° | 109.3° |
| C13 | C12 | H122 | 108.0° | 109.5° |
| C13 | C12 | H121 | 107.9° | 109.5° |
| C12 | C13 | H132 | 106.6° | 109.5° |
| C12 | C13 | H131 | 106.6° | 109.5° |
| C13 | N8 | C1 | 114.4° | 111.0° |
| C13 | N8 | C9 | 113.4° | 111.2° |
| N8 | C13 | H132 | 106.7° | 109.4° |
| N8 | C13 | H131 | 106.6° | 109.5° |
| C12 | C11 | C10 | 106.6° | 109.1° |
| C12 | C11 | H112 | 110.2° | 109.5° |
| C12 | C11 | H111 | 110.2° | 109.6° |
| C11 | C12 | H122 | 107.9° | 109.5° |
| C11 | C12 | H121 | 108.0° | 109.5° |
| C11 | C10 | C9 | 112.0° | 109.3° |
| C11 | C10 | C14 | 112.8° | 109.5° |
| C11 | C10 | H101 | 105.5° | 109.5° |
| C10 | C11 | H112 | 110.2° | 109.6° |
| C10 | C11 | H111 | 110.2° | 109.6° |
| C2 | C1 | N8 | 111.8° | 109.5° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C2 | C1 | H12 | 108.9° | 109.5° |
| C2 | C1 | H11 | 108.9° | 109.5° |
| C1 | N8 | C9 | 112.8° | 111.0° |
| N8 | C1 | H12 | 108.9° | 109.5° |
| N8 | C1 | H11 | 108.9° | 109.5° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | H31 | 119.4° | 120.0° |
| N8 | C9 | C10 | 112.1° | 109.5° |
| N8 | C9 | H91 | 108.8° | 109.5° |
| N8 | C9 | H92 | 108.8° | 109.5° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C5 | C4 | H41 | 120.1° | 120.0° |
| C4 | C5 | H51 | 120.3° | 120.0° |
| C9 | C10 | C14 | 115.0° | 109.5° |
| C10 | C9 | H91 | 108.8° | 109.4° |
| C10 | C9 | H92 | 108.8° | 109.5° |
| C9 | C10 | H101 | 105.4° | 109.5° |
| C16 | C14 | C10 | 117.1° | 120.0° |
| C16 | C14 | O15 | 115.0° | 120.0° |
| C14 | C16 | H161 | 109.5° | 109.5° |
| C14 | C16 | H163 | 109.5° | 109.5° |
| C14 | C16 | H162 | 109.5° | 109.4° |
| C10 | C14 | O15 | 110.7° | 120.0° |
| C14 | C10 | H101 | 105.2° | 109.5° |
| C4 | C3 | H31 | 119.4° | 120.0° |
| C3 | C4 | H41 | 120.1° | 120.0° |
| H12 | C1 | H11 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.4° |
| H112 | C11 | H111 | 109.4° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H163 | C16 | H162 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C2 | H71 | 180.0° | 179.3° |
| C7 | C6 | C5 | H61 | 180.0° | 179.7° |
| C6 | C7 | C2 | C1 | 179.1° | 179.7° |
| C6 | C7 | C2 | C3 | 0.0° | 0.6° |
| C7 | C6 | C5 | C4 | 0.4° | 0.4° |
| C7 | C6 | C5 | H51 | 179.6° | 179.7° |
| C2 | C7 | C6 | C5 | 0.7° | 0.7° |
| C7 | C2 | C1 | C3 | 179.2° | 179.7° |
| C7 | C2 | C1 | N8 | 137.1° | 90.3° |
| C7 | C2 | C3 | C4 | 0.9° | 0.3° |
| C7 | C2 | C1 | H12 | 102.6° | 29.7° |
| C7 | C2 | C1 | H11 | 16.7° | 149.7° |
| C7 | C2 | C3 | H31 | 179.0° | 179.7° |
| C2 | C7 | C6 | H61 | 179.3° | 179.7° |
| C6 | C5 | C4 | H51 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | H41 | 179.4° | 179.9° |
| C5 | C6 | C7 | H71 | 179.3° | 180.0° |
| C12 | C13 | N8 | H132 | 121.5° | 120.0° |
| C12 | C13 | N8 | H131 | 121.5° | 120.0° |
| C13 | C12 | C11 | H122 | 120.9° | 120.0° |
| C13 | C12 | C11 | H121 | 120.8° | 120.0° |
| C13 | C12 | C11 | C10 | 34.1° | 57.7° |
| C12 | C13 | N8 | C1 | 172.1° | 174.2° |
| C12 | C13 | N8 | C9 | 40.8° | 61.7° |
| C13 | C12 | C11 | H112 | 85.5° | 177.6° |
| C13 | C12 | C11 | H111 | 153.6° | 62.3° |
| C13 | C12 | H122 | H121 | 117.2° | 120.1° |
| C12 | C13 | H132 | H131 | 115.0° | 120.0° |
| N8 | C13 | C12 | C11 | 30.2° | 59.2° |
| C13 | N8 | C1 | C2 | 61.6° | 65.8° |
| C13 | N8 | C1 | C9 | 131.6° | 124.2° |
| C13 | N8 | C9 | C10 | 56.8° | 61.7° |
| C13 | N8 | C1 | H12 | 178.1° | 174.2° |
| C13 | N8 | C1 | H11 | 58.8° | 54.2° |
| C13 | N8 | C9 | H91 | 177.2° | 178.3° |
| C13 | N8 | C9 | H92 | 63.6° | 58.3° |
| N8 | C13 | C12 | H122 | 151.1° | 60.8° |
| N8 | C13 | C12 | H121 | 90.6° | 179.1° |
| N8 | C13 | H132 | H131 | 115.0° | 120.0° |
| C12 | C11 | C10 | H112 | 119.6° | 119.9° |
| C12 | C11 | C10 | H111 | 119.5° | 120.0° |
| C12 | C11 | C10 | C9 | 50.4° | 57.7° |
| C12 | C11 | C10 | C14 | 178.0° | 177.6° |
| C12 | C11 | C10 | H101 | 63.6° | 62.3° |
| C12 | C11 | H112 | H111 | 121.3° | 120.1° |
| C11 | C12 | H122 | H121 | 117.3° | 120.1° |
| C11 | C12 | C13 | H132 | 151.8° | 60.8° |
| C11 | C12 | C13 | H131 | 91.3° | 179.2° |
| C11 | C10 | C9 | N8 | 65.5° | 59.2° |
| C11 | C10 | C9 | C14 | 130.5° | 119.9° |
| C11 | C10 | C9 | H101 | 114.1° | 120.0° |
| C11 | C10 | C14 | C16 | 15.0° | 90.2° |
| C11 | C10 | C14 | H101 | 114.5° | 120.1° |
| C11 | C10 | C14 | O15 | 149.4° | 89.8° |
| C11 | C10 | C9 | H91 | 174.2° | 179.2° |
| C11 | C10 | C9 | H92 | 54.9° | 60.8° |
| C10 | C11 | H112 | H111 | 121.3° | 120.2° |
| C10 | C11 | C12 | H122 | 155.0° | 62.3° |
| C10 | C11 | C12 | H121 | 86.8° | 177.6° |
| C2 | C1 | N8 | H12 | 120.3° | 120.0° |
| C2 | C1 | N8 | H11 | 120.4° | 120.0° |
| C2 | C1 | N8 | C9 | 166.8° | 170.0° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C1 | H12 | H11 | 119.0° | 120.0° |
| C1 | C2 | C3 | H31 | 0.2° | 0.0° |
| C1 | C2 | C7 | H71 | 0.9° | 0.4° |
| N8 | C1 | C2 | C3 | 42.1° | 90.0° |
| C1 | N8 | C9 | C10 | 171.1° | 174.1° |
| N8 | C1 | H12 | H11 | 118.9° | 120.0° |
| C1 | N8 | C9 | H91 | 50.7° | 54.1° |
| C1 | N8 | C9 | H92 | 68.5° | 65.8° |
| C1 | N8 | C13 | H132 | 66.4° | 65.8° |
| C1 | N8 | C13 | H131 | 50.6° | 54.1° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C2 | C3 | C4 | H31 | 180.0° | 180.0° |
| C3 | C2 | C1 | H12 | 78.3° | 150.0° |
| C3 | C2 | C1 | H11 | 162.4° | 30.0° |
| C2 | C3 | C4 | H41 | 178.7° | 180.0° |
| C3 | C2 | C7 | H71 | 180.0° | 179.9° |
| N8 | C9 | C10 | H91 | 120.4° | 120.0° |
| N8 | C9 | C10 | H92 | 120.4° | 120.0° |
| N8 | C9 | C10 | C14 | 164.0° | 179.1° |
| C9 | N8 | C1 | H12 | 46.5° | 50.0° |
| C9 | N8 | C1 | H11 | 72.8° | 70.0° |
| N8 | C9 | H91 | H92 | 118.8° | 120.0° |
| N8 | C9 | C10 | H101 | 48.7° | 60.8° |
| C9 | N8 | C13 | H132 | 162.3° | 58.3° |
| C9 | N8 | C13 | H131 | 80.7° | 178.2° |
| C5 | C4 | C3 | H41 | 180.0° | 179.9° |
| C5 | C4 | C3 | H31 | 178.7° | 180.0° |
| C4 | C5 | C6 | H61 | 179.6° | 180.0° |
| C9 | C10 | C14 | C16 | 115.1° | 150.0° |
| C9 | C10 | C14 | H101 | 115.5° | 120.1° |
| C9 | C10 | C14 | O15 | 19.4° | 30.0° |
| C10 | C9 | H91 | H92 | 118.8° | 120.0° |
| C9 | C10 | C11 | H112 | 69.1° | 177.5° |
| C9 | C10 | C11 | H111 | 170.0° | 62.3° |
| C16 | C14 | C10 | O15 | 134.5° | 180.0° |
| C16 | C14 | C10 | H101 | 129.5° | 29.9° |
| C14 | C16 | H161 | H163 | 120.0° | 120.0° |
| C14 | C16 | H161 | H162 | 120.0° | 120.0° |
| C14 | C16 | H163 | H162 | 120.0° | 120.0° |
| C14 | C10 | C9 | H91 | 43.7° | 60.9° |
| C14 | C10 | C9 | H92 | 75.6° | 59.1° |
| C14 | C10 | C11 | H112 | 62.5° | 62.5° |
| C14 | C10 | C11 | H111 | 58.4° | 57.7° |
| C10 | C14 | C16 | H161 | 132.6° | 60.0° |
| C10 | C14 | C16 | H163 | 12.6° | 180.0° |
| C10 | C14 | C16 | H162 | 107.4° | 60.0° |
| C3 | C4 | C5 | H51 | 179.5° | 179.9° |
| O15 | C14 | C10 | H101 | 96.1° | 150.1° |
| O15 | C14 | C16 | H161 | 0.0° | 120.0° |
| O15 | C14 | C16 | H163 | 120.0° | 0.0° |
| O15 | C14 | C16 | H162 | 120.0° | 120.0° |
| H31 | C3 | C4 | H41 | 1.3° | 0.1° |
| H41 | C4 | C5 | H51 | 0.6° | 0.0° |
| H51 | C5 | C6 | H61 | 0.4° | 0.0° |
| H61 | C6 | C7 | H71 | 0.7° | 0.4° |
| H91 | C9 | C10 | H101 | 71.7° | 59.3° |
| H92 | C9 | C10 | H101 | 169.1° | 179.2° |
| H101 | C10 | C11 | H112 | 176.8° | 57.6° |
| H101 | C10 | C11 | H111 | 55.9° | 177.7° |
| H112 | C11 | C12 | H122 | 35.4° | 57.6° |
| H112 | C11 | C12 | H121 | 153.6° | 62.4° |
| H111 | C11 | C12 | H122 | 85.5° | 177.7° |
| H111 | C11 | C12 | H121 | 32.8° | 57.7° |
| H122 | C12 | C13 | H132 | 87.3° | 179.2° |
| H122 | C12 | C13 | H131 | 29.6° | 59.2° |
| H121 | C12 | C13 | H132 | 30.9° | 59.1° |
| H121 | C12 | C13 | H131 | 147.8° | 60.8° |
| H161 | C16 | H163 | H162 | 120.0° | 120.0° |
