QUC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| O05 | C04 | doub | 1.21Å | 1.26Å | |
| O06 | C04 | sing | 1.34Å | 1.26Å | |
| C04 | C03 | sing | 1.51Å | 1.56Å | |
| C07 | C03 | sing | 1.53Å | 1.50Å | |
| C08 | C07 | sing | 1.53Å | 1.49Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| N10 | C09 | sing | 1.47Å | 1.48Å | |
| S11 | N10 | sing | 1.66Å | 1.69Å | |
| O12 | S11 | doub | 1.42Å | 1.46Å | |
| C14 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| N15 | C14 | sing | 1.37Å | 1.31Å | Aromatic |
| C16 | N15 | sing | 1.37Å | 1.34Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| CL2 | C19 | sing | 1.74Å | 1.78Å | |
| C21 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| N22 | C21 | doub | 1.32Å | 1.31Å | Aromatic |
| C13 | S11 | sing | 1.76Å | 1.80Å | |
| O23 | S11 | doub | 1.42Å | 1.46Å | |
| C02 | N10 | sing | 1.47Å | 1.47Å | |
| C13 | C17 | sing | 1.46Å | 1.41Å | Aromatic |
| C16 | N22 | sing | 1.33Å | 1.33Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| O06 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 107.7° | 109.6° |
| C01 | C02 | N10 | 106.1° | 109.6° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C01 | C02 | H021 | 109.7° | 109.6° |
| C02 | C03 | C04 | 109.7° | 109.5° |
| C02 | C03 | C07 | 117.7° | 109.3° |
| C03 | C02 | N10 | 113.5° | 108.8° |
| C03 | C02 | H021 | 109.4° | 109.7° |
| C02 | C03 | H031 | 107.1° | 109.5° |
| O05 | C04 | O06 | 120.0° | 120.0° |
| O05 | C04 | C03 | 119.0° | 119.9° |
| O06 | C04 | C03 | 121.0° | 120.1° |
| C04 | O06 | H1 | 109.5° | 117.0° |
| C04 | C03 | C07 | 107.4° | 109.5° |
| C04 | C03 | H031 | 106.8° | 109.5° |
| C03 | C07 | C08 | 118.2° | 109.5° |
| C07 | C03 | H031 | 107.6° | 109.5° |
| C03 | C07 | H072 | 107.3° | 109.5° |
| C03 | C07 | H071 | 107.3° | 109.5° |
| C07 | C08 | C09 | 112.5° | 109.3° |
| C08 | C07 | H072 | 107.2° | 109.4° |
| C08 | C07 | H071 | 107.2° | 109.4° |
| C07 | C08 | H081 | 108.7° | 109.5° |
| C07 | C08 | H082 | 108.7° | 109.5° |
| C08 | C09 | N10 | 110.8° | 108.8° |
| C09 | C08 | H081 | 108.7° | 109.5° |
| C09 | C08 | H082 | 108.7° | 109.5° |
| C08 | C09 | H091 | 109.2° | 109.6° |
| C08 | C09 | H092 | 109.1° | 109.6° |
| C09 | N10 | S11 | 125.0° | 120.6° |
| C09 | N10 | C02 | 114.5° | 118.7° |
| N10 | C09 | H091 | 109.1° | 109.5° |
| N10 | C09 | H092 | 109.1° | 109.7° |
| N10 | S11 | O12 | 113.6° | 106.4° |
| N10 | S11 | C13 | 108.7° | 107.2° |
| N10 | S11 | O23 | 109.3° | 106.4° |
| S11 | N10 | C02 | 120.5° | 120.6° |
| O12 | S11 | C13 | 114.3° | 106.4° |
| O12 | S11 | O23 | 101.3° | 123.1° |
| C13 | C14 | N15 | 108.4° | 109.9° |
| C14 | C13 | S11 | 126.3° | 126.6° |
| C14 | C13 | C17 | 107.3° | 106.9° |
| C13 | C14 | H141 | 125.8° | 125.1° |
| C14 | N15 | C16 | 109.8° | 110.0° |
| N15 | C14 | H141 | 125.8° | 125.0° |
| C14 | N15 | H151 | 125.1° | 125.0° |
| N15 | C16 | C17 | 109.8° | 107.0° |
| N15 | C16 | N22 | 131.0° | 133.1° |
| C16 | N15 | H151 | 125.1° | 125.0° |
| C16 | C17 | C18 | 120.6° | 119.5° |
| C16 | C17 | C13 | 104.7° | 106.3° |
| C17 | C16 | N22 | 119.3° | 119.9° |
| C17 | C18 | C19 | 117.1° | 118.0° |
| C18 | C17 | C13 | 134.7° | 134.3° |
| C17 | C18 | H181 | 121.4° | 121.0° |
| C18 | C19 | CL2 | 122.0° | 120.3° |
| C18 | C19 | C21 | 119.1° | 119.4° |
| C19 | C18 | H181 | 121.4° | 121.0° |
| CL2 | C19 | C21 | 118.8° | 120.3° |
| C19 | C21 | N22 | 121.0° | 121.5° |
| C19 | C21 | H211 | 119.5° | 119.2° |
| C21 | N22 | C16 | 122.8° | 121.7° |
| N22 | C21 | H211 | 119.5° | 119.2° |
| C13 | S11 | O23 | 109.3° | 106.4° |
| S11 | C13 | C17 | 126.3° | 126.6° |
| N10 | C02 | H021 | 110.3° | 109.6° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.4° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N10 | 117.1° | 119.8° |
| C01 | C02 | C03 | H021 | 119.2° | 120.3° |
| C01 | C02 | C03 | C04 | 102.0° | 65.6° |
| C01 | C02 | C03 | C07 | 134.8° | 174.5° |
| C01 | C02 | N10 | C09 | 89.8° | 173.4° |
| C01 | C02 | N10 | S11 | 89.5° | 6.5° |
| C01 | C02 | N10 | H021 | 118.8° | 120.3° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 13.5° | 54.5° |
| C02 | C03 | C04 | O05 | 154.7° | 0.0° |
| C02 | C03 | C04 | O06 | 27.3° | 180.0° |
| C02 | C03 | C04 | C07 | 129.1° | 119.9° |
| C02 | C03 | C04 | H031 | 115.7° | 120.1° |
| C02 | C03 | C07 | H031 | 121.0° | 120.0° |
| C02 | C03 | C07 | C08 | 30.4° | 61.4° |
| C03 | C02 | N10 | C09 | 28.2° | 53.6° |
| C03 | C02 | N10 | S11 | 152.4° | 126.4° |
| C03 | C02 | N10 | H021 | 123.2° | 119.9° |
| C03 | C02 | C01 | H013 | 180.0° | 170.8° |
| C03 | C02 | C01 | H011 | 60.0° | 69.2° |
| C03 | C02 | C01 | H012 | 60.0° | 50.8° |
| C02 | C03 | C07 | H072 | 151.7° | 178.7° |
| C02 | C03 | C07 | H071 | 90.9° | 58.6° |
| O05 | C04 | O06 | C03 | 178.0° | 180.0° |
| O05 | C04 | C03 | C07 | 25.6° | 119.9° |
| O05 | C04 | C03 | H031 | 89.6° | 120.1° |
| O05 | C04 | O06 | H1 | 0.0° | 0.0° |
| O06 | C04 | C03 | C07 | 156.3° | 60.1° |
| O06 | C04 | C03 | H031 | 88.5° | 59.9° |
| C04 | C03 | C07 | H031 | 114.7° | 120.0° |
| C04 | C03 | C07 | C08 | 154.7° | 178.6° |
| C04 | C03 | C02 | N10 | 140.9° | 174.6° |
| C04 | C03 | C02 | H021 | 17.1° | 54.7° |
| C04 | C03 | C07 | H072 | 84.1° | 58.7° |
| C04 | C03 | C07 | H071 | 33.4° | 61.4° |
| C03 | C04 | O06 | H1 | 178.0° | 180.0° |
| C03 | C07 | C08 | H072 | 121.3° | 120.0° |
| C03 | C07 | C08 | H071 | 121.3° | 120.0° |
| C03 | C07 | C08 | C09 | 3.5° | 61.4° |
| C07 | C03 | C02 | N10 | 17.7° | 54.6° |
| C07 | C03 | C02 | H021 | 106.0° | 65.2° |
| C03 | C07 | H072 | H071 | 116.0° | 120.1° |
| C03 | C07 | C08 | H081 | 124.0° | 58.6° |
| C03 | C07 | C08 | H082 | 117.0° | 178.7° |
| C07 | C08 | C09 | H081 | 120.5° | 119.9° |
| C07 | C08 | C09 | H082 | 120.5° | 120.0° |
| C07 | C08 | C09 | N10 | 48.7° | 54.6° |
| C08 | C07 | C03 | H031 | 90.6° | 58.6° |
| C08 | C07 | H072 | H071 | 116.0° | 119.9° |
| C07 | C08 | H081 | H082 | 118.6° | 120.1° |
| C07 | C08 | C09 | H091 | 71.6° | 174.4° |
| C07 | C08 | C09 | H092 | 168.9° | 65.3° |
| C08 | C09 | N10 | H091 | 120.2° | 119.8° |
| C08 | C09 | N10 | H092 | 120.2° | 119.8° |
| C08 | C09 | N10 | S11 | 117.6° | 126.4° |
| C08 | C09 | N10 | C02 | 63.1° | 53.6° |
| C09 | C08 | C07 | H072 | 117.7° | 178.6° |
| C09 | C08 | C07 | H071 | 124.8° | 58.7° |
| C09 | C08 | H081 | H082 | 118.6° | 120.1° |
| C08 | C09 | H091 | H092 | 119.4° | 120.3° |
| C09 | N10 | S11 | C02 | 179.3° | 179.9° |
| C09 | N10 | S11 | O12 | 56.0° | 11.7° |
| C09 | N10 | S11 | C13 | 72.5° | 101.8° |
| C09 | N10 | S11 | O23 | 168.3° | 144.6° |
| C09 | N10 | C02 | H021 | 151.4° | 66.3° |
| N10 | C09 | C08 | H081 | 169.1° | 65.3° |
| N10 | C09 | C08 | H082 | 71.8° | 174.6° |
| N10 | C09 | H091 | H092 | 119.4° | 120.4° |
| N10 | S11 | O12 | C13 | 125.5° | 114.1° |
| N10 | S11 | O12 | O23 | 117.1° | 123.0° |
| N10 | S11 | C13 | C14 | 99.3° | 115.4° |
| N10 | S11 | C13 | O23 | 119.2° | 113.6° |
| N10 | S11 | C13 | C17 | 80.9° | 64.6° |
| S11 | N10 | C02 | H021 | 29.2° | 113.7° |
| S11 | N10 | C09 | H091 | 122.2° | 6.6° |
| S11 | N10 | C09 | H092 | 2.6° | 113.8° |
| O12 | S11 | C13 | C14 | 28.7° | 131.0° |
| O12 | S11 | C13 | O23 | 112.7° | 132.9° |
| O12 | S11 | N10 | C02 | 123.4° | 168.2° |
| O12 | S11 | C13 | C17 | 151.0° | 49.0° |
| C13 | C14 | N15 | H141 | 180.0° | 179.9° |
| C13 | C14 | N15 | C16 | 0.4° | 0.2° |
| C14 | C13 | C17 | C16 | 0.0° | 0.0° |
| C14 | C13 | C17 | C18 | 179.6° | 180.0° |
| C14 | C13 | S11 | C17 | 179.8° | 180.0° |
| C14 | C13 | S11 | O23 | 141.5° | 1.9° |
| C13 | C14 | N15 | H151 | 179.6° | 179.5° |
| C14 | N15 | C16 | H151 | 180.0° | 179.3° |
| C14 | N15 | C16 | C17 | 0.4° | 0.2° |
| N15 | C14 | C13 | S11 | 179.5° | 179.9° |
| N15 | C14 | C13 | C17 | 0.2° | 0.1° |
| C14 | N15 | C16 | N22 | 180.0° | 179.3° |
| N15 | C16 | C17 | N22 | 179.7° | 179.6° |
| N15 | C16 | C17 | C18 | 179.9° | 179.9° |
| N15 | C16 | N22 | C21 | 180.0° | 180.0° |
| N15 | C16 | C17 | C13 | 0.2° | 0.1° |
| C16 | N15 | C14 | H141 | 179.6° | 179.9° |
| C16 | C17 | C18 | C13 | 179.6° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.3° |
| C17 | C16 | N22 | C21 | 0.4° | 0.5° |
| C16 | C17 | C13 | S11 | 179.8° | 180.0° |
| C16 | C17 | C18 | H181 | 179.6° | 180.0° |
| C17 | C16 | N15 | H151 | 179.6° | 179.5° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C17 | C18 | C19 | CL2 | 180.0° | 180.0° |
| C17 | C18 | C19 | C21 | 0.3° | 0.0° |
| C18 | C17 | C13 | S11 | 0.6° | 0.0° |
| C18 | C17 | C16 | N22 | 0.4° | 0.5° |
| C18 | C19 | CL2 | C21 | 179.7° | 180.0° |
| C18 | C19 | C21 | N22 | 0.3° | 0.0° |
| C19 | C18 | C17 | C13 | 180.0° | 179.8° |
| C18 | C19 | C21 | H211 | 179.7° | 180.0° |
| CL2 | C19 | C21 | N22 | 180.0° | 180.0° |
| CL2 | C19 | C18 | H181 | 0.1° | 0.2° |
| CL2 | C19 | C21 | H211 | 0.0° | 0.0° |
| C19 | C21 | N22 | H211 | 180.0° | 180.0° |
| C19 | C21 | N22 | C16 | 0.3° | 0.2° |
| C21 | C19 | C18 | H181 | 179.7° | 179.7° |
| C13 | S11 | N10 | C02 | 108.2° | 78.3° |
| S11 | C13 | C14 | H141 | 0.4° | 0.0° |
| O23 | S11 | N10 | C02 | 11.1° | 35.3° |
| O23 | S11 | C13 | C17 | 38.3° | 178.2° |
| N10 | C02 | C01 | H013 | 58.1° | 51.4° |
| N10 | C02 | C01 | H011 | 178.2° | 171.4° |
| N10 | C02 | C01 | H012 | 61.9° | 68.5° |
| N10 | C02 | C03 | H031 | 103.6° | 65.3° |
| C02 | N10 | C09 | H091 | 57.1° | 173.4° |
| C02 | N10 | C09 | H092 | 176.7° | 66.2° |
| C13 | C17 | C16 | N22 | 179.9° | 179.5° |
| C13 | C17 | C18 | H181 | 0.0° | 0.0° |
| C17 | C13 | C14 | H141 | 179.8° | 180.0° |
| C16 | N22 | C21 | H211 | 179.7° | 179.7° |
| N22 | C16 | N15 | H151 | 0.0° | 0.1° |
| H141 | C14 | N15 | H151 | 0.4° | 0.6° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 61.1° | 68.9° |
| H011 | C01 | C02 | H021 | 59.0° | 51.1° |
| H012 | C01 | C02 | H021 | 179.0° | 171.2° |
| H021 | C02 | C03 | H031 | 132.7° | 174.8° |
| H031 | C03 | C07 | H072 | 30.6° | 61.3° |
| H031 | C03 | C07 | H071 | 148.1° | 178.6° |
| H072 | C07 | C08 | H081 | 2.7° | 61.4° |
| H072 | C07 | C08 | H082 | 121.8° | 58.7° |
| H071 | C07 | C08 | H081 | 114.7° | 178.6° |
| H071 | C07 | C08 | H082 | 4.3° | 61.3° |
| H081 | C08 | C09 | H091 | 48.9° | 54.4° |
| H081 | C08 | C09 | H092 | 70.7° | 174.8° |
| H082 | C08 | C09 | H091 | 167.9° | 65.7° |
| H082 | C08 | C09 | H092 | 48.4° | 54.7° |
