JQN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.76Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| S8 | C9 | sing | 1.81Å | 1.81Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | O11 | doub | 1.21Å | 1.21Å | |
| C10 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | N21 | sing | 1.39Å | 1.39Å | |
| C16 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | O20 | doub | 1.21Å | 1.21Å | |
| C19 | N21 | sing | 1.34Å | 1.34Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.4° | 119.9° |
| C1 | C2 | C7 | 119.8° | 119.9° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.4° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| C3 | C2 | C7 | 120.8° | 120.2° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C2 | C7 | C6 | 120.0° | 120.1° |
| C2 | C7 | H7 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.3° | 119.8° |
| C4 | C5 | S8 | 119.9° | 120.1° |
| C5 | C4 | H4 | 120.2° | 120.1° |
| C6 | C5 | S8 | 119.7° | 120.1° |
| C5 | C6 | C7 | 119.5° | 119.9° |
| C5 | C6 | H6 | 120.3° | 120.0° |
| C5 | S8 | C9 | 105.1° | 103.0° |
| C6 | C7 | H7 | 120.0° | 119.9° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| S8 | C9 | C10 | 107.5° | 109.5° |
| S8 | C9 | H91C | 110.0° | 109.5° |
| S8 | C9 | H92C | 110.0° | 109.5° |
| C9 | C10 | O11 | 118.7° | 120.0° |
| C9 | C10 | C12 | 122.6° | 120.0° |
| C10 | C9 | H91C | 110.0° | 109.5° |
| C10 | C9 | H92C | 110.0° | 109.4° |
| O11 | C10 | C12 | 118.7° | 120.0° |
| C10 | C12 | C13 | 121.5° | 120.3° |
| C10 | C12 | C17 | 118.8° | 120.3° |
| C13 | C12 | C17 | 119.6° | 119.4° |
| C12 | C13 | C14 | 120.4° | 120.4° |
| C12 | C13 | H13 | 119.8° | 119.8° |
| C12 | C17 | C16 | 119.7° | 119.6° |
| C12 | C17 | H17 | 120.2° | 120.1° |
| C13 | C14 | C15 | 120.1° | 120.5° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | H14 | 120.0° | 119.7° |
| C14 | C15 | C16 | 119.6° | 119.2° |
| C14 | C15 | N21 | 130.5° | 130.6° |
| C15 | C14 | H14 | 120.0° | 119.8° |
| C16 | C15 | N21 | 109.8° | 110.2° |
| C15 | C16 | C17 | 120.6° | 120.9° |
| C15 | C16 | C18 | 106.7° | 106.3° |
| C15 | N21 | C19 | 112.1° | 112.4° |
| C15 | N21 | H21 | 123.9° | 123.7° |
| C17 | C16 | C18 | 132.7° | 132.8° |
| C16 | C17 | H17 | 120.2° | 120.2° |
| C16 | C18 | C19 | 103.3° | 104.0° |
| C16 | C18 | H181 | 111.0° | 110.6° |
| C16 | C18 | H182 | 111.0° | 110.5° |
| C18 | C19 | O20 | 126.4° | 126.5° |
| C18 | C19 | N21 | 108.0° | 107.1° |
| C19 | C18 | H181 | 110.9° | 110.6° |
| C19 | C18 | H182 | 111.0° | 110.5° |
| O20 | C19 | N21 | 125.7° | 126.4° |
| C19 | N21 | H21 | 124.0° | 123.9° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 178.9° | 179.7° |
| C1 | C2 | C3 | C4 | 177.9° | 180.0° |
| C1 | C2 | C7 | C6 | 177.7° | 179.8° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 2.1° | 0.0° |
| C1 | C2 | C7 | H7 | 2.3° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C7 | C6 | 1.2° | 0.6° |
| C3 | C2 | C1 | H11C | 90.6° | 90.0° |
| C3 | C2 | C1 | H12C | 149.5° | 150.0° |
| C3 | C2 | C1 | H13C | 29.5° | 29.9° |
| C3 | C2 | C7 | H7 | 178.9° | 179.8° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C7 | C2 | C3 | C4 | 1.0° | 0.3° |
| C2 | C7 | C6 | C5 | 1.1° | 0.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C7 | C2 | C1 | H11C | 90.6° | 90.4° |
| C7 | C2 | C1 | H12C | 29.4° | 29.7° |
| C7 | C2 | C1 | H13C | 149.4° | 149.7° |
| C7 | C2 | C3 | H3 | 179.1° | 179.7° |
| C2 | C7 | C6 | H6 | 178.9° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | S8 | 179.5° | 180.0° |
| C4 | C5 | C6 | S8 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.3° |
| C4 | C5 | S8 | C9 | 71.2° | 180.0° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C6 | C5 | S8 | C9 | 108.6° | 0.0° |
| C5 | C6 | C7 | H7 | 178.9° | 179.8° |
| C6 | C5 | C4 | H4 | 179.3° | 180.0° |
| S8 | C5 | C6 | C7 | 179.4° | 179.7° |
| C5 | S8 | C9 | C10 | 51.2° | 180.0° |
| S8 | C5 | C4 | H4 | 0.4° | 0.0° |
| S8 | C5 | C6 | H6 | 0.6° | 0.0° |
| C5 | S8 | C9 | H91C | 170.8° | 60.0° |
| C5 | S8 | C9 | H92C | 68.5° | 60.0° |
| S8 | C9 | C10 | H91C | 119.7° | 120.0° |
| S8 | C9 | C10 | H92C | 119.7° | 120.0° |
| S8 | C9 | C10 | O11 | 89.8° | 0.0° |
| S8 | C9 | C10 | C12 | 90.1° | 180.0° |
| S8 | C9 | H91C | H92C | 120.9° | 120.0° |
| C9 | C10 | O11 | C12 | 179.9° | 180.0° |
| C9 | C10 | C12 | C13 | 14.7° | 0.0° |
| C9 | C10 | C12 | C17 | 165.8° | 179.7° |
| C10 | C9 | H91C | H92C | 120.9° | 119.9° |
| O11 | C10 | C12 | C13 | 165.1° | 180.0° |
| O11 | C10 | C12 | C17 | 14.4° | 0.3° |
| O11 | C10 | C9 | H91C | 150.6° | 120.0° |
| O11 | C10 | C9 | H92C | 29.9° | 120.0° |
| C10 | C12 | C13 | C17 | 179.5° | 179.7° |
| C10 | C12 | C13 | C14 | 180.0° | 180.0° |
| C10 | C12 | C17 | C16 | 179.9° | 179.7° |
| C12 | C10 | C9 | H91C | 29.6° | 60.0° |
| C12 | C10 | C9 | H92C | 150.2° | 60.0° |
| C10 | C12 | C13 | H13 | 0.0° | 0.0° |
| C10 | C12 | C17 | H17 | 0.1° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C13 | C12 | C17 | C16 | 0.5° | 0.6° |
| C13 | C12 | C17 | H17 | 179.4° | 179.8° |
| C12 | C13 | C14 | H14 | 179.3° | 180.0° |
| C17 | C12 | C13 | C14 | 0.5° | 0.2° |
| C12 | C17 | C16 | C15 | 0.8° | 0.6° |
| C12 | C17 | C16 | H17 | 180.0° | 179.7° |
| C12 | C17 | C16 | C18 | 178.5° | 179.9° |
| C17 | C12 | C13 | H13 | 179.5° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C13 | C14 | C15 | N21 | 176.3° | 180.0° |
| C14 | C15 | C16 | N21 | 176.2° | 180.0° |
| C14 | C15 | C16 | C17 | 1.0° | 0.3° |
| C14 | C15 | C16 | C18 | 178.4° | 180.0° |
| C14 | C15 | N21 | C19 | 176.4° | 180.0° |
| C15 | C14 | C13 | H13 | 179.3° | 180.0° |
| C14 | C15 | N21 | H21 | 3.6° | 0.0° |
| C15 | C16 | C17 | C18 | 179.2° | 179.5° |
| C15 | C16 | C18 | C19 | 2.7° | 0.1° |
| C16 | C15 | N21 | C19 | 0.7° | 0.0° |
| C15 | C16 | C17 | H17 | 179.2° | 179.7° |
| C16 | C15 | C14 | H14 | 179.0° | 180.0° |
| C16 | C15 | N21 | H21 | 179.3° | 180.0° |
| C15 | C16 | C18 | H181 | 121.7° | 118.6° |
| C15 | C16 | C18 | H182 | 116.3° | 118.7° |
| N21 | C15 | C16 | C17 | 177.2° | 179.7° |
| N21 | C15 | C16 | C18 | 2.2° | 0.1° |
| C15 | N21 | C19 | C18 | 1.1° | 0.0° |
| C15 | N21 | C19 | O20 | 178.6° | 180.0° |
| C15 | N21 | C19 | H21 | 180.0° | 180.0° |
| N21 | C15 | C14 | H14 | 3.7° | 0.0° |
| C17 | C16 | C18 | C19 | 176.6° | 179.6° |
| C17 | C16 | C18 | H181 | 57.6° | 61.0° |
| C17 | C16 | C18 | H182 | 64.4° | 61.8° |
| C16 | C18 | C19 | H181 | 119.0° | 118.7° |
| C16 | C18 | C19 | H182 | 119.0° | 118.6° |
| C16 | C18 | C19 | O20 | 177.3° | 180.0° |
| C16 | C18 | C19 | N21 | 2.3° | 0.0° |
| C18 | C16 | C17 | H17 | 1.6° | 0.2° |
| C16 | C18 | H181 | H182 | 122.9° | 122.7° |
| C18 | C19 | O20 | N21 | 179.6° | 180.0° |
| C18 | C19 | N21 | H21 | 178.9° | 180.0° |
| C19 | C18 | H181 | H182 | 122.8° | 122.7° |
| O20 | C19 | N21 | H21 | 1.4° | 0.0° |
| O20 | C19 | C18 | H181 | 58.3° | 61.4° |
| O20 | C19 | C18 | H182 | 63.6° | 61.4° |
| N21 | C19 | C18 | H181 | 121.3° | 118.6° |
| N21 | C19 | C18 | H182 | 116.7° | 118.6° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 0.7° | 0.0° |
| H7 | C7 | C6 | H6 | 1.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.7° | 0.0° |
