QA9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | S05 | doub | 1.42Å | 1.46Å | |
| N03 | C02 | doub | 1.30Å | 1.25Å | |
| S05 | C08 | sing | 1.76Å | 1.81Å | |
| S05 | O07 | doub | 1.42Å | 1.46Å | |
| S05 | N04 | sing | 1.66Å | 1.71Å | |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N04 | sing | 1.37Å | 1.46Å | |
| C02 | N01 | sing | 1.38Å | 1.45Å | |
| C11 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.40Å | 1.45Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| N03 | H9 | sing | 0.97Å | 1.00Å | |
| N04 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | S05 | C08 | 111.1° | 106.4° |
| O06 | S05 | O07 | 99.8° | 123.1° |
| O06 | S05 | N04 | 110.6° | 106.4° |
| N03 | C02 | N04 | 120.4° | 120.0° |
| N03 | C02 | N01 | 119.4° | 120.0° |
| C02 | N03 | H9 | 112.0° | 120.0° |
| C08 | S05 | O07 | 109.2° | 106.4° |
| C08 | S05 | N04 | 113.0° | 107.2° |
| S05 | C08 | C09 | 119.4° | 120.0° |
| S05 | C08 | C14 | 120.3° | 119.9° |
| O07 | S05 | N04 | 112.4° | 106.4° |
| S05 | N04 | C02 | 121.2° | 120.0° |
| S05 | N04 | H10 | 119.4° | 120.0° |
| C08 | C09 | C10 | 119.8° | 120.2° |
| C09 | C08 | C14 | 120.3° | 120.1° |
| C08 | C09 | H5 | 120.1° | 119.9° |
| C09 | C10 | C11 | 120.0° | 119.9° |
| C09 | C10 | H1 | 120.0° | 120.1° |
| C10 | C09 | H5 | 120.1° | 119.9° |
| C08 | C14 | C13 | 119.9° | 120.1° |
| C08 | C14 | H6 | 120.1° | 120.0° |
| C10 | C11 | C13 | 120.1° | 119.9° |
| C10 | C11 | N12 | 120.0° | 120.0° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C14 | C13 | C11 | 119.9° | 119.9° |
| C14 | C13 | H4 | 120.1° | 120.0° |
| C13 | C14 | H6 | 120.0° | 120.0° |
| N04 | C02 | N01 | 120.2° | 120.0° |
| C02 | N04 | H10 | 119.4° | 120.0° |
| C02 | N01 | H7 | 120.0° | 120.0° |
| C02 | N01 | H8 | 120.0° | 120.0° |
| C13 | C11 | N12 | 119.9° | 120.1° |
| C11 | C13 | H4 | 120.0° | 120.0° |
| C11 | N12 | H2 | 109.5° | 120.0° |
| C11 | N12 | H3 | 109.4° | 119.9° |
| H2 | N12 | H3 | 109.5° | 120.0° |
| H7 | N01 | H8 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | S05 | C08 | O07 | 109.2° | 132.9° |
| O06 | S05 | C08 | N04 | 125.0° | 113.5° |
| O06 | S05 | O07 | N04 | 117.2° | 122.9° |
| O06 | S05 | C08 | C09 | 88.8° | 24.2° |
| O06 | S05 | C08 | C14 | 90.8° | 156.4° |
| O06 | S05 | N04 | C02 | 43.8° | 48.6° |
| O06 | S05 | N04 | H10 | 136.3° | 131.5° |
| N03 | C02 | N04 | S05 | 1.1° | 0.1° |
| N03 | C02 | N04 | N01 | 179.5° | 179.9° |
| N03 | C02 | N01 | H7 | 179.5° | 180.0° |
| N03 | C02 | N01 | H8 | 0.5° | 0.0° |
| N03 | C02 | N04 | H10 | 178.9° | 180.0° |
| C08 | S05 | O07 | N04 | 126.2° | 114.1° |
| S05 | C08 | C09 | C14 | 179.6° | 179.3° |
| S05 | C08 | C09 | C10 | 179.7° | 179.7° |
| S05 | C08 | C14 | C13 | 179.7° | 180.0° |
| C08 | S05 | N04 | C02 | 81.5° | 65.0° |
| S05 | C08 | C09 | H5 | 0.3° | 0.2° |
| S05 | C08 | C14 | H6 | 0.3° | 0.7° |
| C08 | S05 | N04 | H10 | 98.5° | 115.0° |
| O07 | S05 | C08 | C09 | 20.3° | 157.2° |
| O07 | S05 | C08 | C14 | 160.0° | 23.5° |
| O07 | S05 | N04 | C02 | 154.4° | 178.5° |
| O07 | S05 | N04 | H10 | 25.7° | 1.4° |
| N04 | S05 | C08 | C09 | 146.2° | 89.3° |
| N04 | S05 | C08 | C14 | 34.2° | 90.0° |
| S05 | N04 | C02 | H10 | 180.0° | 179.9° |
| S05 | N04 | C02 | N01 | 179.5° | 180.0° |
| C08 | C09 | C10 | H5 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C09 | C08 | C14 | C13 | 0.1° | 0.7° |
| C08 | C09 | C10 | H1 | 180.0° | 179.8° |
| C09 | C08 | C14 | H6 | 179.9° | 179.9° |
| C10 | C09 | C08 | C14 | 0.0° | 0.4° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C13 | 0.1° | 0.2° |
| C09 | C10 | C11 | N12 | 179.9° | 179.8° |
| C08 | C14 | C13 | H6 | 180.0° | 179.3° |
| C08 | C14 | C13 | C11 | 0.2° | 0.5° |
| C08 | C14 | C13 | H4 | 179.8° | 179.5° |
| C14 | C08 | C09 | H5 | 180.0° | 179.5° |
| C10 | C11 | C13 | C14 | 0.2° | 0.0° |
| C10 | C11 | C13 | N12 | 179.7° | 180.0° |
| C10 | C11 | N12 | H2 | 180.0° | 0.0° |
| C10 | C11 | N12 | H3 | 60.0° | 180.0° |
| C10 | C11 | C13 | H4 | 179.8° | 180.0° |
| C11 | C10 | C09 | H5 | 180.0° | 180.0° |
| C14 | C13 | C11 | H4 | 180.0° | 180.0° |
| C14 | C13 | C11 | N12 | 179.9° | 180.0° |
| N04 | C02 | N01 | H7 | 0.0° | 0.0° |
| N04 | C02 | N01 | H8 | 180.0° | 179.9° |
| N04 | C02 | N03 | H9 | 179.5° | 180.0° |
| C02 | N01 | H7 | H8 | 180.0° | 180.0° |
| N01 | C02 | N03 | H9 | 0.0° | 0.1° |
| N01 | C02 | N04 | H10 | 0.6° | 0.1° |
| C13 | C11 | C10 | H1 | 179.9° | 180.0° |
| C13 | C11 | N12 | H2 | 0.3° | 180.0° |
| C13 | C11 | N12 | H3 | 120.2° | 0.0° |
| C11 | C13 | C14 | H6 | 179.8° | 179.8° |
| N12 | C11 | C10 | H1 | 0.2° | 0.0° |
| C11 | N12 | H2 | H3 | 120.0° | 180.0° |
| N12 | C11 | C13 | H4 | 0.1° | 0.0° |
| H1 | C10 | C09 | H5 | 0.0° | 0.3° |
| H4 | C13 | C14 | H6 | 0.2° | 0.3° |
