A33
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O92 | C9 | doub | 1.21Å | 1.25Å | |
| C9 | O91 | sing | 1.34Å | 1.24Å | |
| C9 | C3 | sing | 1.51Å | 1.50Å | |
| O12 | C1 | doub | 1.21Å | 1.27Å | |
| O52 | C5 | doub | 1.21Å | 1.26Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| C3 | NZ | sing | 1.47Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | O11 | sing | 1.34Å | 1.27Å | |
| C5 | O51 | sing | 1.34Å | 1.25Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| NZ | HZ1 | sing | 1.01Å | 1.00Å | |
| NZ | HZ2 | sing | 1.01Å | 1.00Å | |
| O91 | H91 | sing | 0.97Å | 0.95Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| O51 | H51 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O92 | C9 | O91 | 123.5° | 120.0° |
| O92 | C9 | C3 | 123.6° | 120.0° |
| O91 | C9 | C3 | 112.9° | 120.0° |
| C9 | O91 | H91 | 109.5° | 117.0° |
| C9 | C3 | C4 | 115.8° | 109.5° |
| C9 | C3 | NZ | 105.8° | 109.5° |
| C9 | C3 | C2 | 102.1° | 109.5° |
| O12 | C1 | C2 | 120.1° | 120.0° |
| O12 | C1 | O11 | 120.9° | 120.0° |
| O52 | C5 | C4 | 121.7° | 120.0° |
| O52 | C5 | O51 | 118.7° | 120.0° |
| C3 | C4 | C5 | 116.2° | 109.5° |
| C4 | C3 | NZ | 105.4° | 109.5° |
| C4 | C3 | C2 | 114.5° | 109.5° |
| C3 | C4 | H41 | 107.3° | 109.4° |
| C3 | C4 | H42 | 105.7° | 109.5° |
| C4 | C5 | O51 | 119.6° | 120.0° |
| C5 | C4 | H41 | 107.3° | 109.5° |
| C5 | C4 | H42 | 105.8° | 109.5° |
| NZ | C3 | C2 | 113.2° | 109.4° |
| C3 | NZ | HZ1 | 109.5° | 111.0° |
| C3 | NZ | HZ2 | 109.4° | 111.0° |
| C3 | C2 | C1 | 116.2° | 109.5° |
| C3 | C2 | H21 | 107.3° | 109.5° |
| C3 | C2 | H22 | 105.7° | 109.5° |
| C2 | C1 | O11 | 118.9° | 120.0° |
| C1 | C2 | H21 | 107.3° | 109.5° |
| C1 | C2 | H22 | 105.7° | 109.4° |
| C1 | O11 | H11 | 109.5° | 117.0° |
| C5 | O51 | H51 | 109.5° | 117.0° |
| H21 | C2 | H22 | 114.9° | 109.4° |
| H41 | C4 | H42 | 114.9° | 109.5° |
| HZ1 | NZ | HZ2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O92 | C9 | O91 | C3 | 179.5° | 180.0° |
| O92 | C9 | C3 | C4 | 19.2° | 25.0° |
| O92 | C9 | C3 | NZ | 97.1° | 145.0° |
| O92 | C9 | C3 | C2 | 144.3° | 95.0° |
| O92 | C9 | O91 | H91 | 0.0° | 0.0° |
| O91 | C9 | C3 | C4 | 160.3° | 155.0° |
| O91 | C9 | C3 | NZ | 83.5° | 35.0° |
| O91 | C9 | C3 | C2 | 35.2° | 84.9° |
| C9 | C3 | C4 | NZ | 116.5° | 120.0° |
| C9 | C3 | C4 | C2 | 118.4° | 120.0° |
| C9 | C3 | C4 | C5 | 123.3° | 65.0° |
| C9 | C3 | NZ | C2 | 111.0° | 120.0° |
| C9 | C3 | C2 | C1 | 64.0° | 60.0° |
| C9 | C3 | C2 | H21 | 56.0° | 180.0° |
| C9 | C3 | C2 | H22 | 179.1° | 60.0° |
| C9 | C3 | C4 | H41 | 3.3° | 175.0° |
| C9 | C3 | C4 | H42 | 119.8° | 55.0° |
| C9 | C3 | NZ | HZ1 | 27.1° | 56.0° |
| C9 | C3 | NZ | HZ2 | 147.1° | 180.0° |
| C3 | C9 | O91 | H91 | 179.4° | 180.0° |
| O12 | C1 | C2 | C3 | 51.5° | 0.2° |
| O12 | C1 | C2 | O11 | 179.8° | 179.8° |
| O12 | C1 | C2 | H21 | 68.5° | 120.3° |
| O12 | C1 | C2 | H22 | 168.4° | 119.8° |
| O12 | C1 | O11 | H11 | 0.0° | 0.3° |
| O52 | C5 | C4 | C3 | 114.5° | 0.1° |
| O52 | C5 | C4 | O51 | 177.6° | 179.9° |
| O52 | C5 | C4 | H41 | 5.5° | 120.0° |
| O52 | C5 | C4 | H42 | 128.6° | 120.0° |
| O52 | C5 | O51 | H51 | 0.0° | 0.0° |
| C3 | C4 | C5 | H41 | 120.0° | 120.0° |
| C3 | C4 | C5 | H42 | 116.9° | 120.0° |
| C4 | C3 | NZ | C2 | 125.8° | 120.0° |
| C4 | C3 | C2 | C1 | 61.9° | 180.0° |
| C3 | C4 | C5 | O51 | 67.9° | 180.0° |
| C4 | C3 | C2 | H21 | 178.1° | 60.0° |
| C4 | C3 | C2 | H22 | 55.0° | 60.0° |
| C3 | C4 | H41 | H42 | 117.2° | 120.0° |
| C4 | C3 | NZ | HZ1 | 96.1° | 176.0° |
| C4 | C3 | NZ | HZ2 | 23.9° | 60.0° |
| C5 | C4 | C3 | NZ | 6.8° | 55.0° |
| C5 | C4 | C3 | C2 | 118.3° | 175.0° |
| C5 | C4 | H41 | H42 | 117.3° | 120.0° |
| C4 | C5 | O51 | H51 | 177.7° | 180.0° |
| NZ | C3 | C2 | C1 | 177.3° | 60.0° |
| NZ | C3 | C2 | H21 | 57.3° | 60.0° |
| NZ | C3 | C2 | H22 | 65.8° | 180.0° |
| NZ | C3 | C4 | H41 | 113.3° | 65.0° |
| NZ | C3 | C4 | H42 | 123.7° | 175.0° |
| C3 | NZ | HZ1 | HZ2 | 120.0° | 124.0° |
| C3 | C2 | C1 | H21 | 120.0° | 120.1° |
| C3 | C2 | C1 | H22 | 116.9° | 120.0° |
| C3 | C2 | C1 | O11 | 128.7° | 180.0° |
| C3 | C2 | H21 | H22 | 117.2° | 120.0° |
| C2 | C3 | C4 | H41 | 121.7° | 55.0° |
| C2 | C3 | C4 | H42 | 1.3° | 65.0° |
| C2 | C3 | NZ | HZ1 | 138.1° | 64.0° |
| C2 | C3 | NZ | HZ2 | 101.9° | 60.0° |
| C1 | C2 | H21 | H22 | 117.2° | 119.9° |
| C2 | C1 | O11 | H11 | 179.8° | 180.0° |
| O11 | C1 | C2 | H21 | 111.3° | 59.9° |
| O11 | C1 | C2 | H22 | 11.8° | 60.0° |
| O51 | C5 | C4 | H41 | 172.1° | 60.0° |
| O51 | C5 | C4 | H42 | 49.0° | 60.0° |
