9V5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | S18 | sing | 1.76Å | 1.75Å | |
| S18 | O16 | doub | 1.42Å | 1.50Å | |
| S18 | O17 | doub | 1.42Å | 1.50Å | |
| S18 | C11 | sing | 1.76Å | 1.75Å | |
| C11 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | CL | sing | 1.74Å | 1.73Å | |
| C9 | N13 | sing | 1.48Å | 1.33Å | |
| N13 | O15 | doub | 1.22Å | 1.42Å | |
| N13 | O14 | sing | 1.22Å | 1.42Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 119.8° | 120.0° |
| C1 | C2 | C4 | 120.1° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C1 | C3 | C5 | 120.0° | 120.0° |
| C3 | C1 | H1 | 120.1° | 120.0° |
| C1 | C3 | H3 | 120.0° | 120.0° |
| C2 | C4 | C10 | 119.9° | 120.0° |
| C4 | C2 | H2 | 119.9° | 120.0° |
| C2 | C4 | H4 | 120.0° | 120.1° |
| C3 | C5 | C10 | 120.1° | 120.0° |
| C5 | C3 | H3 | 120.0° | 120.0° |
| C3 | C5 | H5 | 119.9° | 120.0° |
| C4 | C10 | C5 | 120.1° | 120.0° |
| C4 | C10 | S18 | 120.1° | 120.0° |
| C10 | C4 | H4 | 120.0° | 120.0° |
| C5 | C10 | S18 | 119.8° | 120.0° |
| C10 | C5 | H5 | 120.0° | 120.0° |
| C7 | C6 | C11 | 120.2° | 120.0° |
| C6 | C7 | C12 | 119.8° | 120.0° |
| C7 | C6 | H6 | 119.9° | 119.9° |
| C6 | C7 | H7 | 120.1° | 120.0° |
| C6 | C11 | S18 | 119.9° | 120.0° |
| C6 | C11 | C9 | 119.7° | 120.0° |
| C11 | C6 | H6 | 119.9° | 120.0° |
| C7 | C12 | C8 | 119.9° | 120.0° |
| C7 | C12 | CL | 119.9° | 120.0° |
| C12 | C7 | H7 | 120.1° | 120.0° |
| C12 | C8 | C9 | 120.1° | 120.0° |
| C8 | C12 | CL | 120.2° | 120.0° |
| C12 | C8 | H8 | 119.9° | 120.0° |
| C8 | C9 | C11 | 120.2° | 120.0° |
| C8 | C9 | N13 | 120.3° | 120.0° |
| C9 | C8 | H8 | 119.9° | 120.1° |
| C10 | S18 | O16 | 110.0° | 106.4° |
| C10 | S18 | O17 | 109.0° | 106.4° |
| C10 | S18 | C11 | 110.8° | 107.2° |
| O16 | S18 | O17 | 108.2° | 123.2° |
| O16 | S18 | C11 | 109.7° | 106.4° |
| O17 | S18 | C11 | 109.1° | 106.4° |
| S18 | C11 | C9 | 120.4° | 120.0° |
| C11 | C9 | N13 | 119.5° | 120.0° |
| C9 | N13 | O15 | 120.0° | 120.0° |
| C9 | N13 | O14 | 119.8° | 120.0° |
| O15 | N13 | O14 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.8° |
| C1 | C2 | C4 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C5 | 0.2° | 0.1° |
| C1 | C2 | C4 | C10 | 0.5° | 0.0° |
| C2 | C1 | C3 | H3 | 179.8° | 180.0° |
| C1 | C2 | C4 | H4 | 179.5° | 180.0° |
| C3 | C1 | C2 | C4 | 0.1° | 0.0° |
| C1 | C3 | C5 | H3 | 180.0° | 179.9° |
| C1 | C3 | C5 | C10 | 0.5° | 0.0° |
| C3 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C3 | C5 | H5 | 179.5° | 179.9° |
| C2 | C4 | C10 | H4 | 180.0° | 180.0° |
| C2 | C4 | C10 | C5 | 0.8° | 0.1° |
| C2 | C4 | C10 | S18 | 178.5° | 180.0° |
| C4 | C2 | C1 | H1 | 179.9° | 179.8° |
| C3 | C5 | C10 | C4 | 0.8° | 0.0° |
| C3 | C5 | C10 | H5 | 180.0° | 180.0° |
| C3 | C5 | C10 | S18 | 178.5° | 180.0° |
| C5 | C3 | C1 | H1 | 179.9° | 179.7° |
| C4 | C10 | C5 | S18 | 177.7° | 179.9° |
| C4 | C10 | S18 | O16 | 164.0° | 165.4° |
| C4 | C10 | S18 | O17 | 77.5° | 32.5° |
| C4 | C10 | S18 | C11 | 42.5° | 81.0° |
| C10 | C4 | C2 | H2 | 179.5° | 180.0° |
| C4 | C10 | C5 | H5 | 179.2° | 180.0° |
| C5 | C10 | S18 | O16 | 18.4° | 14.5° |
| C5 | C10 | S18 | O17 | 100.2° | 147.4° |
| C5 | C10 | S18 | C11 | 139.8° | 99.1° |
| C10 | C5 | C3 | H3 | 179.5° | 180.0° |
| C5 | C10 | C4 | H4 | 179.2° | 180.0° |
| C7 | C6 | C11 | H6 | 180.0° | 179.7° |
| C6 | C7 | C12 | H7 | 180.0° | 180.0° |
| C6 | C7 | C12 | C8 | 0.1° | 0.1° |
| C7 | C6 | C11 | S18 | 179.5° | 180.0° |
| C7 | C6 | C11 | C9 | 0.1° | 0.1° |
| C6 | C7 | C12 | CL | 179.5° | 180.0° |
| C11 | C6 | C7 | C12 | 0.2° | 0.0° |
| C6 | C11 | C9 | C8 | 0.2° | 0.1° |
| C6 | C11 | S18 | C10 | 119.3° | 118.0° |
| C6 | C11 | S18 | O16 | 119.0° | 128.4° |
| C6 | C11 | S18 | O17 | 0.6° | 4.5° |
| C6 | C11 | S18 | C9 | 179.4° | 179.9° |
| C6 | C11 | C9 | N13 | 179.0° | 179.9° |
| C11 | C6 | C7 | H7 | 179.7° | 180.0° |
| C7 | C12 | C8 | CL | 179.5° | 179.9° |
| C7 | C12 | C8 | C9 | 0.2° | 0.1° |
| C12 | C7 | C6 | H6 | 179.8° | 179.7° |
| C7 | C12 | C8 | H8 | 179.8° | 180.0° |
| C12 | C8 | C9 | H8 | 180.0° | 180.0° |
| C12 | C8 | C9 | C11 | 0.3° | 0.0° |
| C12 | C8 | C9 | N13 | 179.1° | 180.0° |
| C8 | C12 | C7 | H7 | 179.9° | 179.9° |
| C8 | C9 | C11 | S18 | 179.2° | 180.0° |
| C8 | C9 | C11 | N13 | 178.8° | 179.9° |
| C9 | C8 | C12 | CL | 179.7° | 179.9° |
| C8 | C9 | N13 | O15 | 178.6° | 36.2° |
| C8 | C9 | N13 | O14 | 1.2° | 143.7° |
| C10 | S18 | O16 | O17 | 119.0° | 122.9° |
| C10 | S18 | O16 | C11 | 122.1° | 114.1° |
| C10 | S18 | O17 | C11 | 121.1° | 114.1° |
| C10 | S18 | C11 | C9 | 61.3° | 62.1° |
| S18 | C10 | C4 | H4 | 1.5° | 0.1° |
| S18 | C10 | C5 | H5 | 1.5° | 0.1° |
| O16 | S18 | O17 | C11 | 119.3° | 122.9° |
| O16 | S18 | C11 | C9 | 60.4° | 51.5° |
| O17 | S18 | C11 | C9 | 178.8° | 175.6° |
| S18 | C11 | C9 | N13 | 0.4° | 0.0° |
| S18 | C11 | C6 | H6 | 0.5° | 0.3° |
| C11 | C9 | N13 | O15 | 0.2° | 143.7° |
| C11 | C9 | N13 | O14 | 179.9° | 36.3° |
| C9 | C11 | C6 | H6 | 179.9° | 179.8° |
| C11 | C9 | C8 | H8 | 179.7° | 179.9° |
| CL | C12 | C7 | H7 | 0.6° | 0.1° |
| CL | C12 | C8 | H8 | 0.3° | 0.1° |
| C9 | N13 | O15 | O14 | 179.9° | 180.0° |
| N13 | C9 | C8 | H8 | 0.9° | 0.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.2° |
| H1 | C1 | C3 | H3 | 0.2° | 0.2° |
| H2 | C2 | C4 | H4 | 0.5° | 0.0° |
| H3 | C3 | C5 | H5 | 0.5° | 0.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.3° |
