QU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.46Å | 1.45Å | |
| S03 | N02 | sing | 1.66Å | 1.69Å | |
| O04 | S03 | doub | 1.42Å | 1.46Å | |
| O05 | S03 | doub | 1.42Å | 1.47Å | |
| C06 | S03 | sing | 1.76Å | 1.82Å | |
| C07 | C06 | doub | 1.34Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.38Å | Aromatic |
| O10 | C09 | sing | 1.34Å | 1.35Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C08 | sing | 1.47Å | 1.53Å | |
| O12 | C11 | doub | 1.22Å | 1.18Å | |
| N13 | C11 | sing | 1.35Å | 1.46Å | |
| C14 | N13 | sing | 1.47Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.50Å | 1.52Å | |
| N17 | C16 | doub | 1.33Å | 1.35Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.32Å | Aromatic |
| N19 | C18 | sing | 1.38Å | 1.45Å | |
| N20 | C18 | doub | 1.33Å | 1.32Å | Aromatic |
| C21 | N20 | sing | 1.32Å | 1.33Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.55Å | |
| C06 | O10 | sing | 1.34Å | 1.35Å | Aromatic |
| N13 | C23 | sing | 1.47Å | 1.46Å | |
| C16 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | S03 | 119.0° | 120.1° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| C01 | N02 | H021 | 107.1° | 120.0° |
| N02 | S03 | O04 | 110.2° | 106.4° |
| N02 | S03 | O05 | 112.6° | 106.5° |
| N02 | S03 | C06 | 108.8° | 107.2° |
| S03 | N02 | H021 | 107.1° | 119.9° |
| O04 | S03 | O05 | 102.0° | 123.1° |
| O04 | S03 | C06 | 111.2° | 106.4° |
| O05 | S03 | C06 | 111.9° | 106.4° |
| S03 | C06 | C07 | 124.9° | 125.5° |
| S03 | C06 | O10 | 127.4° | 125.4° |
| C06 | C07 | C08 | 107.0° | 106.0° |
| C07 | C06 | O10 | 107.7° | 109.1° |
| C06 | C07 | H071 | 126.5° | 127.0° |
| C07 | C08 | C09 | 107.8° | 105.6° |
| C07 | C08 | C11 | 122.6° | 127.2° |
| C08 | C07 | H071 | 126.5° | 127.0° |
| O10 | C09 | C08 | 106.9° | 108.4° |
| C09 | O10 | C06 | 110.5° | 110.9° |
| O10 | C09 | H091 | 126.6° | 125.8° |
| C09 | C08 | C11 | 129.6° | 127.2° |
| C08 | C09 | H091 | 126.5° | 125.8° |
| C08 | C11 | O12 | 117.3° | 120.0° |
| C08 | C11 | N13 | 124.4° | 120.0° |
| O12 | C11 | N13 | 118.4° | 120.0° |
| C11 | N13 | C14 | 118.5° | 121.3° |
| C11 | N13 | C23 | 126.7° | 121.3° |
| N13 | C14 | C15 | 110.2° | 108.1° |
| C14 | N13 | C23 | 114.8° | 117.4° |
| N13 | C14 | H142 | 109.3° | 109.8° |
| N13 | C14 | H141 | 109.3° | 109.7° |
| C14 | C15 | C16 | 105.9° | 110.7° |
| C14 | C15 | H152 | 110.4° | 109.2° |
| C14 | C15 | H151 | 110.4° | 109.2° |
| C15 | C14 | H142 | 109.3° | 109.7° |
| C15 | C14 | H141 | 109.3° | 109.8° |
| C15 | C16 | N17 | 122.8° | 118.3° |
| C15 | C16 | C22 | 117.7° | 122.9° |
| C16 | C15 | H152 | 110.3° | 109.2° |
| C16 | C15 | H151 | 110.3° | 109.2° |
| C16 | N17 | C18 | 121.0° | 121.0° |
| N17 | C16 | C22 | 119.5° | 118.8° |
| N17 | C18 | N19 | 120.6° | 119.2° |
| N17 | C18 | N20 | 120.4° | 121.6° |
| N19 | C18 | N20 | 119.0° | 119.2° |
| C18 | N19 | H191 | 109.5° | 120.1° |
| C18 | N19 | H192 | 109.5° | 120.0° |
| C18 | N20 | C21 | 122.3° | 120.5° |
| N20 | C21 | C22 | 118.5° | 119.4° |
| N20 | C21 | H211 | 120.7° | 120.3° |
| C21 | C22 | C23 | 118.6° | 118.7° |
| C21 | C22 | C16 | 118.3° | 118.8° |
| C22 | C21 | H211 | 120.7° | 120.4° |
| C22 | C23 | N13 | 112.5° | 109.5° |
| C23 | C22 | C16 | 123.1° | 122.5° |
| C22 | C23 | H232 | 108.7° | 109.5° |
| C22 | C23 | H231 | 108.7° | 109.5° |
| N13 | C23 | H232 | 108.7° | 109.4° |
| N13 | C23 | H231 | 108.7° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.2° |
| H142 | C14 | H141 | 109.5° | 109.8° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H191 | N19 | H192 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | S03 | H021 | 121.4° | 179.9° |
| C01 | N02 | S03 | O04 | 175.3° | 48.5° |
| C01 | N02 | S03 | O05 | 62.2° | 178.5° |
| C01 | N02 | S03 | C06 | 62.5° | 65.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | S03 | O04 | O05 | 119.8° | 123.0° |
| N02 | S03 | O04 | C06 | 120.8° | 114.1° |
| N02 | S03 | O05 | C06 | 122.9° | 114.1° |
| N02 | S03 | C06 | C07 | 124.4° | 90.3° |
| N02 | S03 | C06 | O10 | 54.7° | 90.0° |
| S03 | N02 | C01 | H012 | 180.0° | 180.0° |
| S03 | N02 | C01 | H013 | 60.0° | 60.0° |
| S03 | N02 | C01 | H011 | 60.0° | 60.0° |
| O04 | S03 | O05 | C06 | 118.9° | 123.0° |
| O04 | S03 | C06 | C07 | 2.7° | 156.2° |
| O04 | S03 | C06 | O10 | 176.4° | 23.5° |
| O04 | S03 | N02 | H021 | 54.0° | 131.5° |
| O05 | S03 | C06 | C07 | 110.6° | 23.3° |
| O05 | S03 | C06 | O10 | 70.3° | 156.4° |
| O05 | S03 | N02 | H021 | 59.2° | 1.4° |
| S03 | C06 | C07 | O10 | 179.2° | 179.7° |
| S03 | C06 | C07 | C08 | 178.7° | 180.0° |
| S03 | C06 | O10 | C09 | 179.1° | 179.9° |
| S03 | C06 | C07 | H071 | 1.3° | 0.1° |
| C06 | S03 | N02 | H021 | 176.2° | 114.9° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C07 | C06 | O10 | C09 | 1.6° | 0.5° |
| C06 | C07 | C08 | C09 | 1.8° | 0.0° |
| C06 | C07 | C08 | C11 | 178.3° | 179.9° |
| C07 | C08 | C09 | O10 | 0.8° | 0.2° |
| C07 | C08 | C09 | C11 | 179.9° | 180.0° |
| C07 | C08 | C11 | O12 | 4.7° | 149.6° |
| C07 | C08 | C11 | N13 | 175.5° | 30.4° |
| C08 | C07 | C06 | O10 | 2.1° | 0.3° |
| C07 | C08 | C09 | H091 | 179.2° | 180.0° |
| O10 | C09 | C08 | H091 | 180.0° | 179.8° |
| O10 | C09 | C08 | C11 | 179.3° | 179.8° |
| C09 | C08 | C11 | O12 | 175.4° | 30.4° |
| C09 | C08 | C11 | N13 | 4.4° | 149.6° |
| C08 | C09 | O10 | C06 | 0.5° | 0.4° |
| C09 | C08 | C07 | H071 | 178.2° | 180.0° |
| C08 | C11 | O12 | N13 | 179.8° | 180.0° |
| C08 | C11 | N13 | C14 | 179.2° | 177.2° |
| C08 | C11 | N13 | C23 | 0.6° | 2.7° |
| C11 | C08 | C07 | H071 | 1.7° | 0.0° |
| C11 | C08 | C09 | H091 | 0.7° | 0.0° |
| O12 | C11 | N13 | C14 | 0.6° | 2.8° |
| O12 | C11 | N13 | C23 | 179.2° | 177.3° |
| C11 | N13 | C14 | C23 | 178.7° | 179.9° |
| C11 | N13 | C14 | C15 | 119.0° | 115.8° |
| C11 | N13 | C23 | C22 | 159.8° | 135.6° |
| C11 | N13 | C14 | H142 | 1.1° | 3.8° |
| C11 | N13 | C14 | H141 | 120.9° | 124.5° |
| C11 | N13 | C23 | H232 | 39.3° | 104.3° |
| C11 | N13 | C23 | H231 | 79.8° | 15.6° |
| N13 | C14 | C15 | H142 | 120.1° | 119.6° |
| N13 | C14 | C15 | H141 | 120.1° | 119.7° |
| N13 | C14 | C15 | C16 | 66.7° | 47.2° |
| C14 | N13 | C23 | C22 | 18.8° | 44.3° |
| N13 | C14 | C15 | H152 | 52.7° | 73.0° |
| N13 | C14 | C15 | H151 | 173.8° | 167.5° |
| N13 | C14 | H142 | H141 | 119.6° | 120.7° |
| C14 | N13 | C23 | H232 | 139.3° | 75.7° |
| C14 | N13 | C23 | H231 | 101.6° | 164.3° |
| C14 | C15 | C16 | H152 | 119.4° | 120.3° |
| C14 | C15 | C16 | H151 | 119.4° | 120.3° |
| C14 | C15 | C16 | N17 | 142.8° | 160.2° |
| C15 | C14 | N13 | C23 | 59.8° | 64.1° |
| C14 | C15 | C16 | C22 | 35.7° | 19.9° |
| C14 | C15 | H152 | H151 | 121.7° | 119.4° |
| C15 | C14 | H142 | H141 | 119.7° | 120.7° |
| C15 | C16 | N17 | C22 | 178.4° | 179.9° |
| C15 | C16 | N17 | C18 | 179.1° | 179.5° |
| C15 | C16 | C22 | C21 | 179.8° | 178.7° |
| C15 | C16 | C22 | C23 | 2.1° | 1.4° |
| C16 | C15 | H152 | H151 | 121.6° | 119.4° |
| C16 | C15 | C14 | H142 | 173.2° | 166.9° |
| C16 | C15 | C14 | H141 | 53.3° | 72.4° |
| C16 | N17 | C18 | N19 | 179.9° | 179.9° |
| C16 | N17 | C18 | N20 | 0.5° | 0.3° |
| N17 | C16 | C22 | C21 | 1.7° | 1.2° |
| N17 | C16 | C22 | C23 | 179.4° | 178.7° |
| N17 | C16 | C15 | H152 | 97.8° | 79.5° |
| N17 | C16 | C15 | H151 | 23.3° | 39.9° |
| N17 | C18 | N19 | N20 | 179.5° | 179.8° |
| N17 | C18 | N20 | C21 | 0.7° | 0.2° |
| C18 | N17 | C16 | C22 | 0.7° | 0.4° |
| N17 | C18 | N19 | H191 | 0.0° | 0.0° |
| N17 | C18 | N19 | H192 | 120.0° | 180.0° |
| N19 | C18 | N20 | C21 | 179.8° | 180.0° |
| C18 | N19 | H191 | H192 | 120.0° | 180.0° |
| C18 | N20 | C21 | C22 | 0.4° | 0.6° |
| C18 | N20 | C21 | H211 | 179.6° | 180.0° |
| N20 | C18 | N19 | H191 | 179.5° | 179.8° |
| N20 | C18 | N19 | H192 | 60.4° | 0.2° |
| N20 | C21 | C22 | H211 | 180.0° | 179.4° |
| N20 | C21 | C22 | C23 | 179.4° | 178.6° |
| N20 | C21 | C22 | C16 | 1.6° | 1.3° |
| C21 | C22 | C23 | C16 | 177.7° | 179.9° |
| C21 | C22 | C23 | N13 | 169.8° | 168.6° |
| C21 | C22 | C23 | H232 | 69.8° | 71.4° |
| C21 | C22 | C23 | H231 | 49.3° | 48.6° |
| C22 | C23 | N13 | H232 | 120.4° | 120.0° |
| C22 | C23 | N13 | H231 | 120.4° | 120.0° |
| C23 | C22 | C21 | H211 | 0.6° | 0.8° |
| C22 | C23 | H232 | H231 | 118.6° | 120.0° |
| O10 | C06 | C07 | H071 | 177.9° | 179.7° |
| C06 | O10 | C09 | H091 | 179.5° | 179.8° |
| N13 | C23 | C22 | C16 | 12.5° | 11.5° |
| C23 | N13 | C14 | H142 | 179.9° | 176.3° |
| C23 | N13 | C14 | H141 | 60.4° | 55.5° |
| N13 | C23 | H232 | H231 | 118.6° | 120.0° |
| C22 | C16 | C15 | H152 | 83.8° | 100.4° |
| C22 | C16 | C15 | H151 | 155.1° | 140.3° |
| C16 | C22 | C21 | H211 | 178.4° | 179.3° |
| C16 | C22 | C23 | H232 | 108.0° | 108.5° |
| C16 | C22 | C23 | H231 | 133.0° | 131.5° |
| H152 | C15 | C14 | H142 | 67.4° | 46.6° |
| H152 | C15 | C14 | H141 | 172.8° | 167.3° |
| H151 | C15 | C14 | H142 | 53.7° | 72.8° |
| H151 | C15 | C14 | H141 | 66.1° | 47.9° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | N02 | H021 | 58.6° | 0.0° |
| H013 | C01 | N02 | H021 | 61.3° | 120.0° |
| H011 | C01 | N02 | H021 | 178.7° | 120.1° |
