Q8Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | S05 | sing | 1.76Å | 1.82Å | |
| O07 | S05 | doub | 1.42Å | 1.46Å | |
| S05 | O06 | doub | 1.42Å | 1.46Å | |
| S05 | N02 | sing | 1.66Å | 1.71Å | |
| O03 | N02 | sing | 1.42Å | 1.40Å | |
| O03 | C04 | sing | 1.43Å | 1.40Å | |
| N02 | C01 | sing | 1.46Å | 1.45Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C12 | C11 | H10 | 119.9° | 119.9° |
| C11 | C12 | H11 | 120.0° | 120.0° |
| C11 | C10 | C09 | 119.9° | 120.0° |
| C11 | C10 | H1 | 120.1° | 120.0° |
| C10 | C11 | H10 | 120.0° | 120.0° |
| C12 | C13 | C08 | 120.0° | 120.0° |
| C12 | C13 | H2 | 120.0° | 120.0° |
| C13 | C12 | H11 | 120.0° | 120.0° |
| C10 | C09 | C08 | 120.0° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C10 | C09 | H9 | 120.0° | 120.0° |
| C13 | C08 | C09 | 120.0° | 120.0° |
| C13 | C08 | S05 | 120.2° | 120.0° |
| C08 | C13 | H2 | 120.0° | 120.0° |
| C09 | C08 | S05 | 119.8° | 120.0° |
| C08 | C09 | H9 | 120.0° | 120.0° |
| C08 | S05 | O07 | 111.2° | 106.4° |
| C08 | S05 | O06 | 111.5° | 106.4° |
| C08 | S05 | N02 | 109.8° | 107.3° |
| O07 | S05 | O06 | 101.2° | 123.1° |
| O07 | S05 | N02 | 111.4° | 106.4° |
| O06 | S05 | N02 | 111.5° | 106.4° |
| S05 | N02 | O03 | 119.9° | 120.0° |
| S05 | N02 | C01 | 119.5° | 120.0° |
| N02 | O03 | C04 | 110.2° | 114.0° |
| O03 | N02 | C01 | 119.8° | 120.0° |
| O03 | C04 | H6 | 109.5° | 109.5° |
| O03 | C04 | H7 | 109.5° | 109.4° |
| O03 | C04 | H8 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.4° | 109.5° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.4° | 109.5° |
| H6 | C04 | H8 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C11 | C12 | C13 | C08 | 0.0° | 0.2° |
| C12 | C11 | C10 | H1 | 179.9° | 179.7° |
| C11 | C12 | C13 | H2 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | C08 | 0.0° | 0.3° |
| C11 | C10 | C09 | H9 | 180.0° | 179.8° |
| C10 | C11 | C12 | H11 | 179.9° | 180.0° |
| C12 | C13 | C08 | H2 | 180.0° | 179.5° |
| C12 | C13 | C08 | C09 | 0.1° | 0.5° |
| C12 | C13 | C08 | S05 | 180.0° | 179.5° |
| C13 | C12 | C11 | H10 | 179.9° | 180.0° |
| C10 | C09 | C08 | C13 | 0.1° | 0.5° |
| C10 | C09 | C08 | H9 | 180.0° | 180.0° |
| C10 | C09 | C08 | S05 | 180.0° | 179.5° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C13 | C08 | C09 | S05 | 179.9° | 180.0° |
| C13 | C08 | S05 | O07 | 22.0° | 23.6° |
| C13 | C08 | S05 | O06 | 90.2° | 156.5° |
| C13 | C08 | S05 | N02 | 145.8° | 90.0° |
| C13 | C08 | C09 | H9 | 179.9° | 179.5° |
| C08 | C13 | C12 | H11 | 180.0° | 179.8° |
| C09 | C08 | S05 | O07 | 158.1° | 156.4° |
| C09 | C08 | S05 | O06 | 89.8° | 23.5° |
| C09 | C08 | S05 | N02 | 34.3° | 90.0° |
| C08 | C09 | C10 | H1 | 180.0° | 180.0° |
| C09 | C08 | C13 | H2 | 179.9° | 180.0° |
| C08 | S05 | O07 | O06 | 118.5° | 122.9° |
| C08 | S05 | O07 | N02 | 122.8° | 114.1° |
| C08 | S05 | O06 | N02 | 123.1° | 114.1° |
| C08 | S05 | N02 | O03 | 74.9° | 85.0° |
| C08 | S05 | N02 | C01 | 94.2° | 95.0° |
| S05 | C08 | C13 | H2 | 0.0° | 0.0° |
| S05 | C08 | C09 | H9 | 0.0° | 0.5° |
| O07 | S05 | O06 | N02 | 118.6° | 122.9° |
| O07 | S05 | N02 | O03 | 48.7° | 28.6° |
| O07 | S05 | N02 | C01 | 142.2° | 151.5° |
| O06 | S05 | N02 | O03 | 161.0° | 161.5° |
| O06 | S05 | N02 | C01 | 29.9° | 18.6° |
| S05 | N02 | O03 | C01 | 169.1° | 179.9° |
| S05 | N02 | O03 | C04 | 147.5° | 90.1° |
| S05 | N02 | C01 | H3 | 180.0° | 90.0° |
| S05 | N02 | C01 | H4 | 60.0° | 30.1° |
| S05 | N02 | C01 | H5 | 60.0° | 150.0° |
| O03 | N02 | C01 | H3 | 10.9° | 90.0° |
| O03 | N02 | C01 | H4 | 109.1° | 150.0° |
| O03 | N02 | C01 | H5 | 130.9° | 30.1° |
| N02 | O03 | C04 | H6 | 180.0° | 180.0° |
| N02 | O03 | C04 | H7 | 60.0° | 59.9° |
| N02 | O03 | C04 | H8 | 60.0° | 60.0° |
| C04 | O03 | N02 | C01 | 43.5° | 90.0° |
| O03 | C04 | H6 | H7 | 120.0° | 120.0° |
| O03 | C04 | H6 | H8 | 120.0° | 120.0° |
| O03 | C04 | H7 | H8 | 120.0° | 119.9° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| H1 | C10 | C09 | H9 | 0.0° | 0.0° |
| H1 | C10 | C11 | H10 | 0.1° | 0.2° |
| H2 | C13 | C12 | H11 | 0.0° | 0.2° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C04 | H7 | H8 | 120.0° | 120.1° |
| H10 | C11 | C12 | H11 | 0.0° | 0.0° |
