Q9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL14 | C11 | sing | 1.74Å | 1.79Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C08 | sing | 1.38Å | 1.35Å | Aromatic |
| C08 | S05 | sing | 1.76Å | 1.81Å | |
| O07 | S05 | doub | 1.42Å | 1.50Å | |
| S05 | O06 | doub | 1.42Å | 1.48Å | |
| S05 | N02 | sing | 1.66Å | 1.74Å | |
| O03 | N02 | sing | 1.42Å | 1.46Å | |
| O03 | C04 | sing | 1.43Å | 1.38Å | |
| N02 | C01 | sing | 1.46Å | 1.43Å | |
| 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 | |
| C12 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL14 | C11 | C10 | 120.0° | 120.0° |
| CL14 | C11 | C12 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C11 | C10 | C09 | 119.8° | 120.0° |
| C11 | C10 | H1 | 120.1° | 119.9° |
| C11 | C12 | C13 | 119.9° | 119.9° |
| C11 | C12 | H10 | 120.1° | 120.0° |
| C10 | C09 | C08 | 120.1° | 120.0° |
| C09 | C10 | H1 | 120.1° | 120.1° |
| C10 | C09 | H9 | 119.9° | 120.0° |
| C12 | C13 | C08 | 119.9° | 120.0° |
| C12 | C13 | H2 | 120.1° | 120.0° |
| C13 | C12 | H10 | 120.1° | 120.0° |
| C09 | C08 | C13 | 120.2° | 120.0° |
| C09 | C08 | S05 | 119.8° | 120.0° |
| C08 | C09 | H9 | 120.0° | 120.0° |
| C13 | C08 | S05 | 119.9° | 120.0° |
| C08 | C13 | H2 | 120.1° | 120.0° |
| C08 | S05 | O07 | 110.6° | 106.4° |
| C08 | S05 | O06 | 111.8° | 106.4° |
| C08 | S05 | N02 | 110.1° | 107.2° |
| O07 | S05 | O06 | 101.2° | 123.2° |
| O07 | S05 | N02 | 111.2° | 106.4° |
| O06 | S05 | N02 | 111.8° | 106.4° |
| S05 | N02 | O03 | 119.7° | 120.0° |
| S05 | N02 | C01 | 120.2° | 120.0° |
| N02 | O03 | C04 | 109.9° | 114.0° |
| O03 | N02 | C01 | 119.7° | 120.0° |
| O03 | C04 | H6 | 109.5° | 109.5° |
| O03 | C04 | H7 | 109.5° | 109.5° |
| O03 | C04 | H8 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.5° | 109.4° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.4° | 109.4° |
| H6 | C04 | H8 | 109.4° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL14 | C11 | C10 | C12 | 179.9° | 179.9° |
| CL14 | C11 | C10 | C09 | 179.8° | 180.0° |
| CL14 | C11 | C12 | C13 | 179.9° | 180.0° |
| CL14 | C11 | C10 | H1 | 0.2° | 0.2° |
| CL14 | C11 | C12 | H10 | 0.1° | 0.1° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C11 | C10 | C09 | C08 | 0.3° | 0.2° |
| C11 | C10 | C09 | H9 | 179.8° | 179.8° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.1° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | C08 | 0.0° | 0.3° |
| C12 | C11 | C10 | H1 | 179.9° | 179.7° |
| C11 | C12 | C13 | H2 | 179.9° | 179.7° |
| C10 | C09 | C08 | H9 | 180.0° | 180.0° |
| C10 | C09 | C08 | C13 | 0.3° | 0.5° |
| C10 | C09 | C08 | S05 | 179.9° | 179.5° |
| C12 | C13 | C08 | C09 | 0.2° | 0.5° |
| C12 | C13 | C08 | H2 | 180.0° | 179.4° |
| C12 | C13 | C08 | S05 | 179.8° | 179.5° |
| C09 | C08 | C13 | S05 | 179.6° | 180.0° |
| C09 | C08 | S05 | O07 | 33.9° | 156.5° |
| C09 | C08 | S05 | O06 | 78.0° | 23.5° |
| C09 | C08 | S05 | N02 | 157.1° | 90.0° |
| C08 | C09 | C10 | H1 | 179.7° | 180.0° |
| C09 | C08 | C13 | H2 | 179.8° | 179.9° |
| C13 | C08 | S05 | O07 | 145.7° | 23.5° |
| C13 | C08 | S05 | O06 | 102.4° | 156.5° |
| C13 | C08 | S05 | N02 | 22.4° | 90.0° |
| C13 | C08 | C09 | H9 | 179.7° | 179.5° |
| C08 | C13 | C12 | H10 | 179.9° | 179.7° |
| C08 | S05 | O07 | O06 | 118.6° | 123.0° |
| C08 | S05 | O07 | N02 | 122.6° | 114.1° |
| C08 | S05 | O06 | N02 | 123.9° | 114.1° |
| C08 | S05 | N02 | O03 | 75.8° | 85.0° |
| C08 | S05 | N02 | C01 | 96.3° | 95.0° |
| S05 | C08 | C13 | H2 | 0.2° | 0.1° |
| S05 | C08 | C09 | H9 | 0.1° | 0.5° |
| O07 | S05 | O06 | N02 | 118.4° | 122.9° |
| O07 | S05 | N02 | O03 | 47.1° | 28.6° |
| O07 | S05 | N02 | C01 | 140.7° | 151.5° |
| O06 | S05 | N02 | O03 | 159.3° | 161.5° |
| O06 | S05 | N02 | C01 | 28.5° | 18.6° |
| S05 | N02 | O03 | C01 | 172.2° | 180.0° |
| S05 | N02 | O03 | C04 | 153.8° | 90.0° |
| S05 | N02 | C01 | H3 | 180.0° | 90.0° |
| S05 | N02 | C01 | H4 | 60.0° | 30.0° |
| S05 | N02 | C01 | H5 | 60.0° | 150.0° |
| O03 | N02 | C01 | H3 | 7.8° | 90.0° |
| O03 | N02 | C01 | H4 | 112.2° | 150.0° |
| O03 | N02 | C01 | H5 | 127.8° | 30.0° |
| N02 | O03 | C04 | H6 | 180.0° | 60.0° |
| N02 | O03 | C04 | H7 | 60.0° | 60.0° |
| N02 | O03 | C04 | H8 | 60.0° | 180.0° |
| C04 | O03 | N02 | C01 | 34.0° | 90.0° |
| O03 | C04 | H6 | H7 | 120.0° | 120.0° |
| O03 | C04 | H6 | H8 | 120.0° | 120.0° |
| O03 | C04 | H7 | H8 | 120.0° | 120.1° |
| N02 | C01 | H3 | H4 | 120.0° | 119.9° |
| N02 | C01 | H3 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| H1 | C10 | C09 | H9 | 0.2° | 0.0° |
| H2 | C13 | C12 | H10 | 0.1° | 0.3° |
| H3 | C01 | H4 | H5 | 120.0° | 120.1° |
| H6 | C04 | H7 | H8 | 119.9° | 119.9° |
