QUS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C01 | O16 | doub | 1.21Å | 1.25Å | |
| C01 | O17 | sing | 1.34Å | 1.26Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C02 | NP3 | sing | 1.47Å | 1.49Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C03 | N14 | sing | 1.46Å | 1.47Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | N14 | sing | 1.35Å | 1.37Å | Aromatic |
| C04 | N15 | sing | 1.35Å | 1.35Å | Aromatic |
| C04 | O18 | doub | 1.22Å | 1.21Å | |
| C05 | N15 | sing | 1.35Å | 1.37Å | Aromatic |
| C05 | O19 | doub | 1.22Å | 1.21Å | |
| C05 | O20 | sing | 1.34Å | 1.35Å | Aromatic |
| NP3 | HP31 | sing | 1.01Å | 1.00Å | |
| NP3 | HP32 | sing | 1.01Å | 1.00Å | |
| N14 | O20 | sing | 1.21Å | 1.42Å | Aromatic |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | O16 | 119.1° | 120.0° |
| C02 | C01 | O17 | 117.4° | 120.0° |
| C01 | C02 | C03 | 105.4° | 109.5° |
| C01 | C02 | NP3 | 104.7° | 109.5° |
| C01 | C02 | H02 | 117.7° | 109.5° |
| O16 | C01 | O17 | 123.4° | 120.0° |
| C01 | O17 | H17 | 109.5° | 120.0° |
| C03 | C02 | NP3 | 116.5° | 109.5° |
| C03 | C02 | H02 | 106.2° | 109.5° |
| C02 | C03 | N14 | 112.3° | 109.5° |
| C02 | C03 | H031 | 107.9° | 109.4° |
| C02 | C03 | H032 | 108.5° | 109.4° |
| NP3 | C02 | H02 | 106.8° | 109.4° |
| C02 | NP3 | HP31 | 109.5° | 106.7° |
| C02 | NP3 | HP32 | 109.5° | 106.8° |
| N14 | C03 | H031 | 107.9° | 109.5° |
| N14 | C03 | H032 | 108.5° | 109.5° |
| C03 | N14 | C04 | 127.9° | 124.8° |
| C03 | N14 | O20 | 117.5° | 124.9° |
| H031 | C03 | H032 | 111.8° | 109.4° |
| N14 | C04 | N15 | 104.8° | 106.8° |
| N14 | C04 | O18 | 124.5° | 126.6° |
| C04 | N14 | O20 | 109.8° | 110.3° |
| N15 | C04 | O18 | 130.7° | 126.6° |
| C04 | N15 | C05 | 111.8° | 105.2° |
| C04 | N15 | H15 | 124.1° | 127.4° |
| N15 | C05 | O19 | 130.8° | 126.4° |
| N15 | C05 | O20 | 108.0° | 107.1° |
| C05 | N15 | H15 | 124.1° | 127.4° |
| O19 | C05 | O20 | 121.1° | 126.4° |
| C05 | O20 | N14 | 105.6° | 110.5° |
| HP31 | NP3 | HP32 | 109.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | O16 | O17 | 180.0° | 180.0° |
| C01 | C02 | C03 | NP3 | 115.6° | 120.0° |
| C01 | C02 | C03 | H02 | 125.6° | 120.1° |
| C01 | C02 | NP3 | H02 | 125.6° | 120.0° |
| C01 | C02 | C03 | N14 | 145.6° | 175.0° |
| C01 | C02 | C03 | H031 | 26.9° | 55.0° |
| C01 | C02 | C03 | H032 | 94.4° | 65.0° |
| C01 | C02 | NP3 | HP31 | 35.2° | 60.0° |
| C01 | C02 | NP3 | HP32 | 84.8° | 173.8° |
| C02 | C01 | O17 | H17 | 179.9° | 180.0° |
| O16 | C01 | C02 | C03 | 126.8° | 100.0° |
| O16 | C01 | C02 | NP3 | 3.4° | 20.0° |
| O16 | C01 | C02 | H02 | 115.0° | 140.0° |
| O16 | C01 | O17 | H17 | 0.0° | 0.1° |
| O17 | C01 | C02 | C03 | 53.2° | 80.0° |
| O17 | C01 | C02 | NP3 | 176.6° | 160.0° |
| O17 | C01 | C02 | H02 | 64.9° | 40.0° |
| C03 | C02 | NP3 | H02 | 118.5° | 120.0° |
| C02 | C03 | N14 | H031 | 118.7° | 120.0° |
| C02 | C03 | N14 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H032 | 119.2° | 119.9° |
| C02 | C03 | N14 | C04 | 66.1° | 74.7° |
| C03 | C02 | NP3 | HP31 | 80.7° | 60.1° |
| C03 | C02 | NP3 | HP32 | 159.3° | 53.8° |
| C02 | C03 | N14 | O20 | 86.4° | 105.0° |
| NP3 | C02 | C03 | N14 | 98.8° | 55.0° |
| NP3 | C02 | C03 | H031 | 142.5° | 65.0° |
| NP3 | C02 | C03 | H032 | 21.2° | 175.0° |
| C02 | NP3 | HP31 | HP32 | 120.0° | 113.9° |
| H02 | C02 | C03 | N14 | 20.0° | 64.9° |
| H02 | C02 | C03 | H031 | 98.7° | 175.0° |
| H02 | C02 | C03 | H032 | 140.0° | 55.1° |
| H02 | C02 | NP3 | HP31 | 160.8° | 180.0° |
| H02 | C02 | NP3 | HP32 | 40.8° | 66.2° |
| N14 | C03 | H031 | H032 | 119.2° | 120.0° |
| C03 | N14 | C04 | O20 | 154.3° | 179.8° |
| C03 | N14 | C04 | N15 | 154.9° | 179.8° |
| C03 | N14 | C04 | O18 | 25.2° | 0.3° |
| C03 | N14 | O20 | C05 | 157.8° | 180.0° |
| H031 | C03 | N14 | C04 | 52.6° | 45.3° |
| H031 | C03 | N14 | O20 | 154.8° | 135.0° |
| H032 | C03 | N14 | C04 | 173.8° | 165.3° |
| H032 | C03 | N14 | O20 | 33.6° | 15.0° |
| N14 | C04 | N15 | O18 | 179.9° | 179.5° |
| N14 | C04 | N15 | C05 | 0.4° | 0.4° |
| C04 | N14 | O20 | C05 | 0.6° | 0.2° |
| N14 | C04 | N15 | H15 | 179.6° | 179.8° |
| C04 | N15 | C05 | H15 | 180.0° | 179.7° |
| C04 | N15 | C05 | O19 | 179.8° | 179.7° |
| C04 | N15 | C05 | O20 | 0.1° | 0.3° |
| N15 | C04 | N14 | O20 | 0.6° | 0.4° |
| O18 | C04 | N15 | C05 | 179.7° | 180.0° |
| O18 | C04 | N14 | O20 | 179.5° | 179.9° |
| O18 | C04 | N15 | H15 | 0.3° | 0.3° |
| N15 | C05 | O19 | O20 | 179.8° | 179.9° |
| N15 | C05 | O20 | N14 | 0.3° | 0.1° |
| O19 | C05 | O20 | N14 | 179.8° | 180.0° |
| O19 | C05 | N15 | H15 | 0.2° | 0.0° |
| O20 | C05 | N15 | H15 | 179.9° | 180.0° |
