692
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N13 | sing | 1.47Å | 1.46Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N13 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C2 | sing | 1.51Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.50Å | Aromatic |
| C7 | S8 | sing | 1.76Å | 1.78Å | Aromatic |
| C11 | C7 | doub | 1.35Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.34Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| S8 | C9 | sing | 1.76Å | 1.79Å | Aromatic |
| C14 | H121 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C14 | H14 | 109.5° | 109.5° |
| N13 | C14 | H14A | 109.5° | 109.5° |
| C14 | N13 | C12 | 121.6° | 111.0° |
| N13 | C14 | H121 | 109.5° | 109.5° |
| C14 | N13 | H13 | 105.6° | 111.0° |
| H14 | C14 | H14A | 109.4° | 109.4° |
| H14 | C14 | H121 | 109.5° | 109.5° |
| H14A | C14 | H121 | 109.5° | 109.4° |
| N13 | C12 | C2 | 110.8° | 109.5° |
| N13 | C12 | H12 | 109.0° | 109.5° |
| N13 | C12 | H12A | 108.7° | 109.5° |
| C12 | N13 | H13 | 105.6° | 111.0° |
| C2 | C12 | H12 | 109.0° | 109.5° |
| C2 | C12 | H12A | 108.7° | 109.5° |
| C12 | C2 | C1 | 123.1° | 120.1° |
| C12 | C2 | C3 | 117.9° | 120.1° |
| H12 | C12 | H12A | 110.5° | 109.4° |
| C1 | C2 | C3 | 119.0° | 119.9° |
| C2 | C1 | C6 | 119.1° | 119.7° |
| C2 | C1 | C7 | 124.8° | 120.2° |
| C2 | C3 | C4 | 121.7° | 120.1° |
| C2 | C3 | H3 | 119.1° | 119.9° |
| C4 | C3 | H3 | 119.2° | 119.9° |
| C3 | C4 | C5 | 118.9° | 120.3° |
| C3 | C4 | H4 | 120.6° | 119.8° |
| C5 | C4 | H4 | 120.5° | 119.9° |
| C4 | C5 | C6 | 120.4° | 120.2° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C6 | C5 | H5 | 119.8° | 119.9° |
| C5 | C6 | H6 | 119.5° | 120.1° |
| C5 | C6 | C1 | 120.9° | 119.8° |
| H6 | C6 | C1 | 119.5° | 120.1° |
| C6 | C1 | C7 | 116.1° | 120.1° |
| C1 | C7 | S8 | 114.0° | 125.3° |
| C1 | C7 | C11 | 138.2° | 125.3° |
| S8 | C7 | C11 | 107.9° | 109.4° |
| C7 | S8 | C9 | 95.3° | 91.0° |
| C7 | C11 | C10 | 113.7° | 114.7° |
| C7 | C11 | H11 | 123.2° | 122.6° |
| C10 | C11 | H11 | 123.2° | 122.7° |
| C11 | C10 | C9 | 118.3° | 115.1° |
| C11 | C10 | H10 | 120.8° | 122.5° |
| C9 | C10 | H10 | 120.8° | 122.4° |
| C10 | C9 | H9 | 127.6° | 125.1° |
| C10 | C9 | S8 | 104.9° | 109.7° |
| H9 | C9 | S8 | 127.6° | 125.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C14 | H14 | H14A | 120.0° | 120.0° |
| N13 | C14 | H14 | H121 | 120.0° | 120.1° |
| N13 | C14 | H14A | H121 | 120.0° | 120.1° |
| C14 | N13 | C12 | H13 | 120.0° | 124.0° |
| C14 | N13 | C12 | C2 | 91.5° | 180.0° |
| C14 | N13 | C12 | H12 | 148.5° | 60.0° |
| C14 | N13 | C12 | H12A | 27.9° | 60.0° |
| H14 | C14 | H14A | H121 | 120.0° | 119.9° |
| H14 | C14 | N13 | C12 | 103.6° | 180.0° |
| H14 | C14 | N13 | H13 | 136.4° | 56.0° |
| H14A | C14 | N13 | C12 | 136.4° | 60.0° |
| H14A | C14 | N13 | H13 | 16.4° | 63.9° |
| N13 | C12 | C2 | H12 | 120.0° | 120.0° |
| N13 | C12 | C2 | H12A | 119.4° | 120.0° |
| N13 | C12 | H12 | H12A | 119.4° | 120.0° |
| N13 | C12 | C2 | C1 | 143.2° | 80.0° |
| N13 | C12 | C2 | C3 | 37.0° | 99.8° |
| C12 | N13 | C14 | H121 | 16.4° | 60.0° |
| C2 | C12 | H12 | H12A | 119.5° | 120.0° |
| C12 | C2 | C1 | C3 | 179.7° | 179.8° |
| C12 | C2 | C3 | C4 | 180.0° | 180.0° |
| C12 | C2 | C3 | H3 | 0.0° | 0.1° |
| C12 | C2 | C1 | C6 | 179.8° | 179.7° |
| C12 | C2 | C1 | C7 | 0.1° | 0.0° |
| C2 | C12 | N13 | H13 | 28.5° | 56.0° |
| H12 | C12 | C2 | C1 | 23.2° | 40.0° |
| H12 | C12 | C2 | C3 | 157.0° | 140.2° |
| H12 | C12 | N13 | H13 | 91.5° | 176.0° |
| H12A | C12 | C2 | C1 | 97.3° | 159.9° |
| H12A | C12 | C2 | C3 | 82.4° | 20.2° |
| H12A | C12 | N13 | H13 | 147.9° | 64.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.2° |
| C1 | C2 | C3 | H3 | 179.7° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H6 | 179.9° | 179.8° |
| C2 | C1 | C6 | C7 | 179.7° | 179.7° |
| C2 | C1 | C7 | S8 | 155.2° | 50.0° |
| C2 | C1 | C7 | C11 | 25.3° | 130.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.5° |
| C3 | C2 | C1 | C7 | 179.6° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.0° | 0.2° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | H6 | C1 | 180.0° | 179.7° |
| C5 | C6 | C1 | C7 | 179.7° | 179.8° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H5 | C5 | C6 | C1 | 180.0° | 179.8° |
| H6 | C6 | C1 | C7 | 0.2° | 0.0° |
| C6 | C1 | C7 | S8 | 24.5° | 130.2° |
| C6 | C1 | C7 | C11 | 155.0° | 49.4° |
| C1 | C7 | S8 | C11 | 179.6° | 179.7° |
| C1 | C7 | C11 | C10 | 179.3° | 180.0° |
| C1 | C7 | C11 | H11 | 0.7° | 0.0° |
| C1 | C7 | S8 | C9 | 179.6° | 180.0° |
| S8 | C7 | C11 | C10 | 0.2° | 0.2° |
| S8 | C7 | C11 | H11 | 179.8° | 179.7° |
| C7 | S8 | C9 | C10 | 0.0° | 0.3° |
| C7 | S8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C11 | C10 | H11 | 180.0° | 180.0° |
| C7 | C11 | C10 | C9 | 0.2° | 0.0° |
| C7 | C11 | C10 | H10 | 179.8° | 179.9° |
| C11 | C7 | S8 | C9 | 0.1° | 0.3° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C11 | C10 | C9 | S8 | 0.1° | 0.3° |
| H11 | C11 | C10 | C9 | 179.8° | 180.0° |
| H11 | C11 | C10 | H10 | 0.3° | 0.1° |
| C10 | C9 | H9 | S8 | 180.0° | 179.7° |
| H10 | C10 | C9 | H9 | 0.2° | 0.0° |
| H10 | C10 | C9 | S8 | 179.8° | 179.8° |
| H121 | C14 | N13 | H13 | 103.6° | 176.1° |
