QB9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.37Å | 1.46Å | |
| N03 | C02 | doub | 1.33Å | 1.33Å | |
| C04 | N03 | sing | 1.33Å | 1.33Å | |
| O05 | C04 | doub | 1.22Å | 1.19Å | |
| N06 | C04 | sing | 1.34Å | 1.34Å | |
| C07 | N06 | sing | 1.36Å | 1.33Å | |
| C08 | C07 | doub | 1.37Å | 1.39Å | |
| C09 | C08 | sing | 1.43Å | 1.54Å | |
| C10 | C09 | trip | 1.17Å | 1.20Å | |
| C11 | C10 | sing | 1.47Å | 1.54Å | |
| N12 | C11 | sing | 1.47Å | 1.47Å | |
| S13 | N12 | sing | 1.66Å | 1.72Å | |
| O14 | S13 | doub | 1.42Å | 1.47Å | |
| O15 | S13 | doub | 1.42Å | 1.47Å | |
| C16 | S13 | sing | 1.81Å | 1.83Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C02 | C08 | sing | 1.47Å | 1.39Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 120.7° | 120.5° |
| N01 | C02 | C08 | 119.1° | 120.5° |
| C02 | N01 | H011 | 120.0° | 120.0° |
| C02 | N01 | H012 | 120.0° | 120.0° |
| C02 | N03 | C04 | 120.8° | 120.7° |
| N03 | C02 | C08 | 120.2° | 118.9° |
| N03 | C04 | O05 | 119.4° | 119.0° |
| N03 | C04 | N06 | 120.3° | 122.1° |
| O05 | C04 | N06 | 120.3° | 119.0° |
| C04 | N06 | C07 | 121.5° | 121.1° |
| C04 | N06 | H061 | 119.3° | 119.5° |
| N06 | C07 | C08 | 119.1° | 119.0° |
| N06 | C07 | H071 | 120.5° | 120.6° |
| C07 | N06 | H061 | 119.2° | 119.4° |
| C07 | C08 | C09 | 123.1° | 120.9° |
| C07 | C08 | C02 | 118.2° | 118.1° |
| C08 | C07 | H071 | 120.5° | 120.4° |
| C08 | C09 | C10 | 176.7° | 180.0° |
| C09 | C08 | C02 | 118.7° | 121.0° |
| C09 | C10 | C11 | 177.4° | 180.0° |
| C10 | C11 | N12 | 111.4° | 109.5° |
| C10 | C11 | H112 | 109.0° | 109.5° |
| C10 | C11 | H111 | 109.0° | 109.4° |
| C11 | N12 | S13 | 121.3° | 120.0° |
| C11 | N12 | H121 | 106.4° | 120.0° |
| N12 | C11 | H112 | 109.0° | 109.5° |
| N12 | C11 | H111 | 109.0° | 109.5° |
| N12 | S13 | O14 | 111.2° | 104.3° |
| N12 | S13 | O15 | 111.3° | 104.3° |
| N12 | S13 | C16 | 109.6° | 104.5° |
| S13 | N12 | H121 | 106.5° | 120.0° |
| O14 | S13 | O15 | 101.4° | 121.0° |
| O14 | S13 | C16 | 112.1° | 110.5° |
| O15 | S13 | C16 | 111.2° | 110.6° |
| S13 | C16 | C17 | 115.1° | 117.5° |
| S13 | C16 | C18 | 116.7° | 117.5° |
| S13 | C16 | H161 | 114.6° | 115.6° |
| C16 | C17 | C18 | 59.9° | 60.0° |
| C17 | C16 | C18 | 60.1° | 60.0° |
| C16 | C17 | H172 | 120.0° | 117.5° |
| C16 | C17 | H171 | 120.0° | 117.6° |
| C17 | C16 | H161 | 119.8° | 117.5° |
| C17 | C18 | C16 | 60.0° | 60.0° |
| C18 | C17 | H172 | 120.0° | 117.5° |
| C18 | C17 | H171 | 120.0° | 117.5° |
| C17 | C18 | H181 | 120.0° | 117.5° |
| C17 | C18 | H182 | 120.0° | 117.5° |
| C18 | C16 | H161 | 119.9° | 117.5° |
| C16 | C18 | H181 | 120.0° | 117.4° |
| C16 | C18 | H182 | 120.0° | 117.5° |
| H172 | C17 | H171 | 109.5° | 115.6° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 115.6° |
| H011 | N01 | H012 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | C08 | 180.0° | 179.7° |
| N01 | C02 | N03 | C04 | 179.8° | 180.0° |
| N01 | C02 | C08 | C07 | 179.8° | 180.0° |
| N01 | C02 | C08 | C09 | 0.4° | 0.0° |
| C02 | N01 | H011 | H012 | 180.0° | 179.9° |
| C02 | N03 | C04 | O05 | 179.8° | 180.0° |
| C02 | N03 | C04 | N06 | 0.1° | 0.1° |
| N03 | C02 | C08 | C07 | 0.2° | 0.3° |
| N03 | C02 | C08 | C09 | 179.6° | 179.7° |
| N03 | C02 | N01 | H011 | 0.0° | 179.6° |
| N03 | C02 | N01 | H012 | 180.0° | 0.2° |
| N03 | C04 | O05 | N06 | 179.9° | 179.9° |
| N03 | C04 | N06 | C07 | 0.0° | 0.2° |
| C04 | N03 | C02 | C08 | 0.2° | 0.3° |
| N03 | C04 | N06 | H061 | 180.0° | 179.7° |
| O05 | C04 | N06 | C07 | 179.9° | 179.8° |
| O05 | C04 | N06 | H061 | 0.1° | 0.3° |
| C04 | N06 | C07 | H061 | 180.0° | 179.9° |
| C04 | N06 | C07 | C08 | 0.0° | 0.2° |
| C04 | N06 | C07 | H071 | 180.0° | 180.0° |
| N06 | C07 | C08 | H071 | 180.0° | 179.8° |
| N06 | C07 | C08 | C09 | 179.7° | 180.0° |
| N06 | C07 | C08 | C02 | 0.1° | 0.1° |
| C07 | C08 | C09 | C02 | 179.8° | 180.0° |
| C07 | C08 | C09 | C10 | 172.5° | 148.5° |
| C08 | C07 | N06 | H061 | 180.0° | 179.7° |
| C08 | C09 | C10 | C11 | 39.8° | 91.3° |
| C09 | C08 | C07 | H071 | 0.3° | 0.2° |
| C09 | C10 | C11 | N12 | 171.9° | 57.3° |
| C10 | C09 | C08 | C02 | 7.6° | 31.5° |
| C09 | C10 | C11 | H112 | 51.6° | 62.7° |
| C09 | C10 | C11 | H111 | 67.8° | 177.3° |
| C10 | C11 | N12 | H112 | 120.3° | 120.0° |
| C10 | C11 | N12 | H111 | 120.3° | 119.9° |
| C10 | C11 | N12 | S13 | 73.8° | 165.3° |
| C10 | C11 | N12 | H121 | 47.9° | 15.0° |
| C10 | C11 | H112 | H111 | 119.1° | 120.0° |
| C11 | N12 | S13 | H121 | 121.7° | 179.7° |
| C11 | N12 | S13 | O14 | 173.2° | 178.9° |
| C11 | N12 | S13 | O15 | 61.0° | 51.1° |
| C11 | N12 | S13 | C16 | 62.4° | 65.0° |
| N12 | C11 | H112 | H111 | 119.1° | 120.0° |
| N12 | S13 | O14 | O15 | 118.4° | 116.7° |
| N12 | S13 | O14 | C16 | 123.0° | 111.8° |
| N12 | S13 | O15 | C16 | 122.5° | 111.8° |
| N12 | S13 | C16 | C17 | 55.8° | 175.0° |
| N12 | S13 | C16 | C18 | 123.3° | 106.4° |
| S13 | N12 | C11 | H112 | 165.9° | 45.3° |
| S13 | N12 | C11 | H111 | 46.5° | 74.8° |
| N12 | S13 | C16 | H161 | 89.2° | 39.3° |
| O14 | S13 | O15 | C16 | 119.2° | 131.5° |
| O14 | S13 | C16 | C17 | 68.2° | 73.3° |
| O14 | S13 | C16 | C18 | 0.6° | 141.9° |
| O14 | S13 | N12 | H121 | 65.2° | 1.4° |
| O14 | S13 | C16 | H161 | 146.8° | 72.3° |
| O15 | S13 | C16 | C17 | 179.2° | 63.4° |
| O15 | S13 | C16 | C18 | 113.2° | 5.2° |
| O15 | S13 | N12 | H121 | 177.3° | 129.2° |
| O15 | S13 | C16 | H161 | 34.2° | 151.0° |
| S13 | C16 | C17 | C18 | 107.6° | 107.5° |
| S13 | C16 | C17 | H161 | 143.0° | 145.0° |
| S13 | C16 | C18 | H161 | 145.6° | 145.1° |
| C16 | S13 | N12 | H121 | 59.3° | 114.7° |
| S13 | C16 | C17 | H172 | 143.0° | 145.1° |
| S13 | C16 | C17 | H171 | 1.9° | 0.0° |
| S13 | C16 | C18 | H181 | 145.5° | 145.0° |
| S13 | C16 | C18 | H182 | 4.4° | 0.1° |
| C16 | C17 | C18 | H172 | 109.4° | 107.5° |
| C16 | C17 | C18 | H171 | 109.4° | 107.6° |
| C17 | C16 | C18 | H161 | 109.4° | 107.5° |
| C16 | C17 | H172 | H171 | 144.8° | 145.7° |
| C16 | C17 | C18 | H181 | 109.5° | 107.4° |
| C16 | C17 | C18 | H182 | 109.5° | 107.5° |
| C18 | C17 | H172 | H171 | 144.8° | 145.7° |
| C17 | C18 | H181 | H182 | 144.7° | 145.8° |
| C02 | C08 | C07 | H071 | 179.9° | 179.7° |
| C08 | C02 | N01 | H011 | 180.0° | 0.1° |
| C08 | C02 | N01 | H012 | 0.0° | 179.9° |
| C16 | C18 | H181 | H182 | 144.7° | 145.6° |
| H121 | N12 | C11 | H112 | 72.4° | 135.0° |
| H121 | N12 | C11 | H111 | 168.1° | 104.9° |
| H172 | C17 | C16 | H161 | 0.1° | 0.1° |
| H172 | C17 | C18 | H181 | 0.1° | 0.1° |
| H172 | C17 | C18 | H182 | 141.1° | 145.1° |
| H171 | C17 | C16 | H161 | 141.2° | 145.0° |
| H171 | C17 | C18 | H181 | 141.1° | 145.0° |
| H171 | C17 | C18 | H182 | 0.1° | 0.1° |
| H071 | C07 | N06 | H061 | 0.0° | 0.1° |
| H161 | C16 | C18 | H181 | 0.1° | 0.1° |
| H161 | C16 | C18 | H182 | 141.2° | 145.0° |
