NQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | C10 | sing | 1.48Å | 1.39Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.39Å | |
| C7 | C8 | sing | 1.41Å | 1.38Å | |
| C7 | O2 | doub | 1.22Å | 1.35Å | |
| C8 | C9 | doub | 1.36Å | 1.39Å | |
| C9 | C10 | sing | 1.49Å | 1.39Å | |
| C9 | S6 | sing | 1.76Å | 1.71Å | |
| C10 | O1 | doub | 1.21Å | 1.36Å | |
| S6 | C11 | sing | 1.81Å | 1.76Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | O15 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 120.5° |
| C1 | C2 | C3 | 120.3° | 120.4° |
| C2 | C1 | H1 | 120.1° | 119.7° |
| C1 | C2 | H2 | 119.8° | 119.8° |
| C1 | C6 | C5 | 119.7° | 119.8° |
| C6 | C1 | H1 | 120.0° | 119.7° |
| C1 | C6 | H6 | 120.1° | 120.1° |
| C2 | C3 | C4 | 119.9° | 119.7° |
| C3 | C2 | H2 | 119.9° | 119.8° |
| C2 | C3 | H3 | 120.0° | 120.2° |
| C3 | C4 | C5 | 119.4° | 119.9° |
| C3 | C4 | C10 | 120.3° | 121.1° |
| C4 | C3 | H3 | 120.1° | 120.1° |
| C5 | C4 | C10 | 120.3° | 119.0° |
| C4 | C5 | C6 | 120.7° | 119.7° |
| C4 | C5 | C7 | 119.1° | 119.5° |
| C4 | C10 | C9 | 120.7° | 118.9° |
| C4 | C10 | O1 | 119.7° | 120.6° |
| C6 | C5 | C7 | 120.1° | 120.9° |
| C5 | C6 | H6 | 120.1° | 120.1° |
| C5 | C7 | C8 | 120.1° | 120.6° |
| C5 | C7 | O2 | 119.8° | 119.7° |
| C8 | C7 | O2 | 120.1° | 119.7° |
| C7 | C8 | C9 | 121.6° | 121.6° |
| C7 | C8 | H4 | 119.2° | 119.3° |
| C8 | C9 | C10 | 118.2° | 120.5° |
| C8 | C9 | S6 | 121.7° | 119.8° |
| C9 | C8 | H4 | 119.2° | 119.1° |
| C10 | C9 | S6 | 120.1° | 119.8° |
| C9 | C10 | O1 | 119.7° | 120.5° |
| C9 | S6 | C11 | 108.9° | 100.0° |
| S6 | C11 | C12 | 108.9° | 109.5° |
| S6 | C11 | H11 | 109.6° | 109.5° |
| S6 | C11 | H111 | 109.6° | 109.4° |
| C11 | C12 | O15 | 110.2° | 109.4° |
| C12 | C11 | H11 | 109.6° | 109.5° |
| C12 | C11 | H111 | 109.6° | 109.5° |
| C11 | C12 | H12 | 109.3° | 109.4° |
| C11 | C12 | H121 | 109.3° | 109.4° |
| O15 | C12 | H12 | 109.3° | 109.5° |
| O15 | C12 | H121 | 109.3° | 109.5° |
| C12 | O15 | H15 | 109.5° | 113.9° |
| H11 | C11 | H111 | 109.5° | 109.5° |
| H12 | C12 | H121 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 179.8° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | C10 | 179.8° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C3 | C4 | C5 | C10 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | C7 | 179.9° | 180.0° |
| C3 | C4 | C10 | C9 | 179.4° | 180.0° |
| C3 | C4 | C10 | O1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H2 | 179.6° | 179.9° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C7 | C8 | 1.0° | 0.0° |
| C4 | C5 | C7 | O2 | 179.0° | 180.0° |
| C5 | C4 | C10 | C9 | 0.5° | 0.0° |
| C5 | C4 | C10 | O1 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C10 | C4 | C5 | C6 | 179.8° | 180.0° |
| C10 | C4 | C5 | C7 | 0.0° | 0.0° |
| C4 | C10 | C9 | C8 | 0.2° | 0.0° |
| C4 | C10 | C9 | O1 | 179.9° | 180.0° |
| C4 | C10 | C9 | S6 | 179.7° | 180.0° |
| C10 | C4 | C3 | H3 | 0.2° | 0.0° |
| C6 | C5 | C7 | C8 | 178.7° | 180.0° |
| C6 | C5 | C7 | O2 | 1.3° | 0.0° |
| C5 | C6 | C1 | H1 | 179.7° | 179.8° |
| C5 | C7 | C8 | O2 | 180.0° | 180.0° |
| C5 | C7 | C8 | C9 | 1.7° | 0.0° |
| C7 | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C7 | C8 | H4 | 178.3° | 179.9° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.3° | 0.0° |
| C7 | C8 | C9 | S6 | 179.2° | 180.0° |
| O2 | C7 | C8 | C9 | 178.3° | 180.0° |
| O2 | C7 | C8 | H4 | 1.7° | 0.1° |
| C8 | C9 | C10 | S6 | 179.5° | 180.0° |
| C8 | C9 | C10 | O1 | 179.7° | 180.0° |
| C8 | C9 | S6 | C11 | 102.6° | 0.0° |
| C10 | C9 | S6 | C11 | 76.9° | 180.0° |
| C10 | C9 | C8 | H4 | 178.7° | 179.9° |
| S6 | C9 | C10 | O1 | 0.2° | 0.0° |
| C9 | S6 | C11 | C12 | 75.1° | 180.0° |
| S6 | C9 | C8 | H4 | 0.8° | 0.1° |
| C9 | S6 | C11 | H11 | 44.9° | 60.0° |
| C9 | S6 | C11 | H111 | 165.0° | 60.0° |
| S6 | C11 | C12 | H11 | 119.9° | 120.0° |
| S6 | C11 | C12 | H111 | 119.9° | 120.0° |
| S6 | C11 | C12 | O15 | 171.7° | 180.0° |
| S6 | C11 | H11 | H111 | 120.3° | 119.9° |
| S6 | C11 | C12 | H12 | 51.6° | 60.0° |
| S6 | C11 | C12 | H121 | 68.1° | 60.0° |
| C11 | C12 | O15 | H12 | 120.1° | 120.0° |
| C11 | C12 | O15 | H121 | 120.1° | 120.0° |
| C12 | C11 | H11 | H111 | 120.2° | 120.0° |
| C11 | C12 | H12 | H121 | 119.7° | 120.0° |
| C11 | C12 | O15 | H15 | 180.0° | 180.0° |
| O15 | C12 | C11 | H11 | 68.4° | 60.0° |
| O15 | C12 | C11 | H111 | 51.8° | 60.0° |
| O15 | C12 | H12 | H121 | 119.7° | 120.1° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C6 | H6 | 0.3° | 0.2° |
| H2 | C2 | C3 | H3 | 0.4° | 0.1° |
| H11 | C11 | C12 | H12 | 171.5° | 180.0° |
| H11 | C11 | C12 | H121 | 51.8° | 60.0° |
| H111 | C11 | C12 | H12 | 68.3° | 60.0° |
| H111 | C11 | C12 | H121 | 171.9° | 180.0° |
| H12 | C12 | O15 | H15 | 59.9° | 60.0° |
| H121 | C12 | O15 | H15 | 59.9° | 60.0° |
