QUR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C03 | C02 | sing | 1.55Å | 1.61Å | |
| N04 | C03 | sing | 1.48Å | 1.54Å | |
| C08 | C07 | doub | 1.38Å | 1.42Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.37Å | Aromatic |
| N11 | C10 | sing | 1.39Å | 1.47Å | |
| C07 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C06 | doub | 1.40Å | 1.37Å | Aromatic |
| O13 | C12 | sing | 1.35Å | 1.48Å | |
| C14 | O13 | sing | 1.34Å | 1.31Å | |
| O15 | C14 | doub | 1.22Å | 1.19Å | |
| C06 | C05 | sing | 1.48Å | 1.52Å | |
| O16 | C05 | doub | 1.22Å | 1.18Å | |
| C05 | N04 | sing | 1.35Å | 1.45Å | |
| C17 | N04 | sing | 1.48Å | 1.37Å | |
| C18 | C17 | sing | 1.54Å | 1.64Å | |
| C19 | C18 | sing | 1.51Å | 1.54Å | |
| O20 | C19 | doub | 1.21Å | 1.26Å | |
| O21 | C19 | sing | 1.34Å | 1.26Å | |
| C02 | C18 | sing | 1.55Å | 1.36Å | |
| C10 | C12 | sing | 1.39Å | 1.46Å | Aromatic |
| N11 | C14 | sing | 1.35Å | 1.33Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| O21 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 110.5° | 110.7° |
| C01 | C02 | C18 | 110.7° | 110.7° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C01 | C02 | H021 | 109.9° | 110.7° |
| C02 | C03 | N04 | 103.8° | 103.3° |
| C03 | C02 | C18 | 103.5° | 102.8° |
| C03 | C02 | H021 | 109.2° | 110.9° |
| C02 | C03 | H032 | 110.9° | 110.6° |
| C02 | C03 | H031 | 110.9° | 110.7° |
| C03 | N04 | C05 | 124.5° | 127.1° |
| C03 | N04 | C17 | 107.5° | 105.9° |
| N04 | C03 | H032 | 110.9° | 110.6° |
| N04 | C03 | H031 | 110.9° | 110.8° |
| C07 | C08 | C09 | 120.1° | 120.4° |
| C08 | C07 | C06 | 119.7° | 120.1° |
| C08 | C07 | H071 | 120.1° | 119.9° |
| C07 | C08 | H081 | 120.0° | 119.8° |
| C08 | C09 | C10 | 120.3° | 120.2° |
| C09 | C08 | H081 | 119.9° | 119.8° |
| C08 | C09 | H091 | 119.8° | 119.9° |
| C09 | C10 | N11 | 134.7° | 133.3° |
| C09 | C10 | C12 | 119.5° | 120.1° |
| C10 | C09 | H091 | 119.9° | 119.9° |
| N11 | C10 | C12 | 105.8° | 106.5° |
| C10 | N11 | C14 | 105.3° | 107.5° |
| C10 | N11 | H111 | 127.3° | 126.2° |
| C07 | C06 | C12 | 120.4° | 119.6° |
| C07 | C06 | C05 | 121.5° | 120.2° |
| C06 | C07 | H071 | 120.2° | 119.9° |
| C06 | C12 | O13 | 134.3° | 133.1° |
| C12 | C06 | C05 | 118.1° | 120.2° |
| C06 | C12 | C10 | 119.9° | 119.6° |
| C12 | O13 | C14 | 105.2° | 109.2° |
| O13 | C12 | C10 | 105.8° | 107.4° |
| O13 | C14 | O15 | 121.2° | 125.3° |
| O13 | C14 | N11 | 117.9° | 109.4° |
| O15 | C14 | N11 | 120.9° | 125.3° |
| C06 | C05 | O16 | 117.9° | 120.0° |
| C06 | C05 | N04 | 122.4° | 120.0° |
| O16 | C05 | N04 | 119.7° | 120.0° |
| C05 | N04 | C17 | 128.0° | 127.0° |
| N04 | C17 | C18 | 105.4° | 107.1° |
| N04 | C17 | H172 | 110.5° | 109.9° |
| N04 | C17 | H171 | 110.5° | 109.9° |
| C17 | C18 | C19 | 112.0° | 110.3° |
| C17 | C18 | C02 | 102.4° | 105.0° |
| C17 | C18 | H181 | 108.8° | 110.3° |
| C18 | C17 | H172 | 110.5° | 109.9° |
| C18 | C17 | H171 | 110.5° | 109.8° |
| C18 | C19 | O20 | 120.2° | 120.0° |
| C18 | C19 | O21 | 119.8° | 120.0° |
| C19 | C18 | C02 | 110.5° | 110.4° |
| C19 | C18 | H181 | 110.1° | 110.3° |
| O20 | C19 | O21 | 120.0° | 120.0° |
| C19 | O21 | H1 | 109.5° | 117.0° |
| C02 | C18 | H181 | 112.9° | 110.3° |
| C18 | C02 | H021 | 112.8° | 110.7° |
| C14 | N11 | H111 | 127.4° | 126.3° |
| H172 | C17 | H171 | 109.4° | 110.1° |
| H012 | C01 | H011 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H032 | C03 | H031 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C18 | 118.6° | 118.3° |
| C01 | C02 | C03 | H021 | 121.0° | 123.3° |
| C01 | C02 | C03 | N04 | 147.3° | 155.7° |
| C01 | C02 | C18 | C17 | 157.9° | 140.2° |
| C01 | C02 | C18 | C19 | 82.6° | 100.9° |
| C01 | C02 | C18 | H021 | 123.7° | 123.2° |
| C01 | C02 | C18 | H181 | 41.2° | 21.3° |
| C02 | C01 | H012 | H011 | 120.0° | 120.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 93.6° | 85.9° |
| C01 | C02 | C03 | H031 | 28.2° | 37.1° |
| C02 | C03 | N04 | H032 | 119.1° | 118.4° |
| C02 | C03 | N04 | H031 | 119.1° | 118.5° |
| C02 | C03 | N04 | C05 | 177.8° | 140.7° |
| C02 | C03 | N04 | C17 | 2.0° | 39.3° |
| C03 | C02 | C18 | C17 | 39.5° | 21.8° |
| C03 | C02 | C18 | C19 | 159.0° | 140.8° |
| C03 | C02 | C18 | H021 | 117.9° | 118.5° |
| C03 | C02 | C18 | H181 | 77.2° | 97.0° |
| C03 | C02 | C01 | H012 | 180.0° | 53.4° |
| C03 | C02 | C01 | H011 | 60.0° | 66.6° |
| C03 | C02 | C01 | H013 | 60.0° | 173.4° |
| C02 | C03 | H032 | H031 | 122.6° | 123.0° |
| C03 | N04 | C05 | C06 | 179.8° | 174.7° |
| C03 | N04 | C05 | O16 | 1.2° | 5.4° |
| C03 | N04 | C05 | C17 | 179.7° | 179.9° |
| C03 | N04 | C17 | C18 | 20.8° | 25.5° |
| N04 | C03 | C02 | C18 | 28.8° | 37.4° |
| C03 | N04 | C17 | H172 | 98.6° | 93.9° |
| C03 | N04 | C17 | H171 | 140.1° | 144.7° |
| N04 | C03 | C02 | H021 | 91.6° | 81.0° |
| N04 | C03 | H032 | H031 | 122.6° | 123.2° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C12 | 0.8° | 0.0° |
| C08 | C07 | C06 | C05 | 179.9° | 180.0° |
| C07 | C08 | C09 | H091 | 179.9° | 180.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | N11 | 179.9° | 180.0° |
| C09 | C08 | C07 | C06 | 0.5° | 0.0° |
| C08 | C09 | C10 | C12 | 0.0° | 0.0° |
| C09 | C08 | C07 | H071 | 179.5° | 180.0° |
| C09 | C10 | N11 | C12 | 179.9° | 180.0° |
| C09 | C10 | C12 | C06 | 0.3° | 0.0° |
| C09 | C10 | C12 | O13 | 179.9° | 180.0° |
| C09 | C10 | N11 | C14 | 179.7° | 180.0° |
| C10 | C09 | C08 | H081 | 179.9° | 180.0° |
| C09 | C10 | N11 | H111 | 0.3° | 0.0° |
| N11 | C10 | C12 | C06 | 179.7° | 180.0° |
| N11 | C10 | C12 | O13 | 0.0° | 0.0° |
| C10 | N11 | C14 | O13 | 0.5° | 0.0° |
| C10 | N11 | C14 | O15 | 179.7° | 179.7° |
| C10 | N11 | C14 | H111 | 180.0° | 180.0° |
| N11 | C10 | C09 | H091 | 0.1° | 0.0° |
| C07 | C06 | C12 | C05 | 179.1° | 180.0° |
| C07 | C06 | C12 | O13 | 179.6° | 180.0° |
| C07 | C06 | C05 | O16 | 150.4° | 145.6° |
| C07 | C06 | C05 | N04 | 31.0° | 34.5° |
| C07 | C06 | C12 | C10 | 0.7° | 0.0° |
| C06 | C07 | C08 | H081 | 179.5° | 180.0° |
| C06 | C12 | O13 | C10 | 179.7° | 180.0° |
| C06 | C12 | O13 | C14 | 179.9° | 179.9° |
| C12 | C06 | C05 | O16 | 28.7° | 34.4° |
| C12 | C06 | C05 | N04 | 149.9° | 145.5° |
| C12 | C06 | C07 | H071 | 179.2° | 180.0° |
| C12 | O13 | C14 | O15 | 179.7° | 179.7° |
| O13 | C12 | C06 | C05 | 0.5° | 0.0° |
| C12 | O13 | C14 | N11 | 0.5° | 0.1° |
| O13 | C14 | O15 | N11 | 179.2° | 179.6° |
| C14 | O13 | C12 | C10 | 0.3° | 0.1° |
| O13 | C14 | N11 | H111 | 179.5° | 180.0° |
| O15 | C14 | N11 | H111 | 0.3° | 0.3° |
| C06 | C05 | O16 | N04 | 178.6° | 179.9° |
| C06 | C05 | N04 | C17 | 0.5° | 5.3° |
| C05 | C06 | C12 | C10 | 179.8° | 180.0° |
| C05 | C06 | C07 | H071 | 0.1° | 0.0° |
| O16 | C05 | N04 | C17 | 179.0° | 174.7° |
| C05 | N04 | C17 | C18 | 159.5° | 154.6° |
| C05 | N04 | C17 | H172 | 81.2° | 86.1° |
| C05 | N04 | C17 | H171 | 40.1° | 35.3° |
| C05 | N04 | C03 | H032 | 58.7° | 22.3° |
| C05 | N04 | C03 | H031 | 63.1° | 100.7° |
| N04 | C17 | C18 | H172 | 119.4° | 119.4° |
| N04 | C17 | C18 | H171 | 119.4° | 119.3° |
| N04 | C17 | C18 | C19 | 159.1° | 117.7° |
| N04 | C17 | C18 | C02 | 40.7° | 1.3° |
| N04 | C17 | C18 | H181 | 79.0° | 120.2° |
| N04 | C17 | H172 | H171 | 121.9° | 121.3° |
| C17 | N04 | C03 | H032 | 121.1° | 157.7° |
| C17 | N04 | C03 | H031 | 117.1° | 79.2° |
| C17 | C18 | C19 | C02 | 113.4° | 115.7° |
| C17 | C18 | C19 | H181 | 121.2° | 122.2° |
| C17 | C18 | C19 | O20 | 119.3° | 118.6° |
| C17 | C18 | C19 | O21 | 61.0° | 61.5° |
| C17 | C18 | C02 | H181 | 116.8° | 118.8° |
| C18 | C17 | H172 | H171 | 121.9° | 121.1° |
| C17 | C18 | C02 | H021 | 78.4° | 96.7° |
| C18 | C19 | O20 | O21 | 179.7° | 180.0° |
| C19 | C18 | C02 | H181 | 123.8° | 122.2° |
| C19 | C18 | C17 | H172 | 39.8° | 123.0° |
| C19 | C18 | C17 | H171 | 81.5° | 1.7° |
| C19 | C18 | C02 | H021 | 41.1° | 22.3° |
| C18 | C19 | O21 | H1 | 179.7° | 180.0° |
| O20 | C19 | C18 | C02 | 127.2° | 2.9° |
| O20 | C19 | C18 | H181 | 1.8° | 119.3° |
| O20 | C19 | O21 | H1 | 0.0° | 0.0° |
| O21 | C19 | C18 | C02 | 52.4° | 177.1° |
| O21 | C19 | C18 | H181 | 177.8° | 60.7° |
| C02 | C18 | C17 | H172 | 78.7° | 118.0° |
| C02 | C18 | C17 | H171 | 160.1° | 120.7° |
| C18 | C02 | C01 | H012 | 65.9° | 60.0° |
| C18 | C02 | C01 | H011 | 54.1° | 180.0° |
| C18 | C02 | C01 | H013 | 174.1° | 60.0° |
| C18 | C02 | C03 | H032 | 147.9° | 155.8° |
| C18 | C02 | C03 | H031 | 90.3° | 81.3° |
| C12 | C10 | N11 | C14 | 0.3° | 0.0° |
| C12 | C10 | C09 | H091 | 180.0° | 180.0° |
| C12 | C10 | N11 | H111 | 179.7° | 180.0° |
| H181 | C18 | C17 | H172 | 161.7° | 0.8° |
| H181 | C18 | C17 | H171 | 40.4° | 120.5° |
| H181 | C18 | C02 | H021 | 164.8° | 144.5° |
| H012 | C01 | H011 | H013 | 120.0° | 119.9° |
| H012 | C01 | C02 | H021 | 59.4° | 176.8° |
| H011 | C01 | C02 | H021 | 179.4° | 56.8° |
| H013 | C01 | C02 | H021 | 60.6° | 63.2° |
| H021 | C02 | C03 | H032 | 27.4° | 37.4° |
| H021 | C02 | C03 | H031 | 149.2° | 160.3° |
| H071 | C07 | C08 | H081 | 0.5° | 0.1° |
| H081 | C08 | C09 | H091 | 0.1° | 0.0° |
