030
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O22 | doub | 1.21Å | 1.23Å | |
| C21 | O23 | sing | 1.34Å | 1.36Å | |
| O23 | C24 | sing | 1.45Å | 1.43Å | |
| C24 | C25 | sing | 1.54Å | 1.54Å | |
| C24 | C31 | sing | 1.55Å | 1.53Å | |
| C25 | C26 | sing | 1.54Å | 1.53Å | |
| C26 | O27 | sing | 1.44Å | 1.42Å | |
| C26 | C30 | sing | 1.55Å | 1.52Å | |
| O27 | C28 | sing | 1.44Å | 1.42Å | |
| C28 | C29 | sing | 1.54Å | 1.54Å | |
| C29 | C30 | sing | 1.54Å | 1.53Å | |
| C29 | O41 | sing | 1.43Å | 1.44Å | |
| C30 | C31 | sing | 1.55Å | 1.52Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| O41 | HO41 | sing | 0.97Å | 0.95Å | |
| C21 | OXT | sing | 1.35Å | 31.27Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C21 | O23 | 120.1° | 120.0° |
| O22 | C21 | OXT | 94.7° | 120.0° |
| C21 | O23 | C24 | 115.0° | 117.0° |
| O23 | C21 | OXT | 67.0° | 120.0° |
| O23 | C24 | C25 | 108.1° | 110.5° |
| O23 | C24 | C31 | 111.8° | 110.5° |
| O23 | C24 | H24 | 107.0° | 110.4° |
| C25 | C24 | C31 | 103.2° | 104.2° |
| C24 | C25 | C26 | 103.9° | 106.8° |
| C25 | C24 | H24 | 115.1° | 110.5° |
| C24 | C25 | H25 | 111.4° | 110.0° |
| C24 | C25 | H25A | 111.4° | 109.9° |
| C24 | C31 | C30 | 108.0° | 102.9° |
| C31 | C24 | H24 | 111.6° | 110.6° |
| C24 | C31 | H31 | 110.0° | 110.7° |
| C24 | C31 | H31A | 110.0° | 110.7° |
| C25 | C26 | O27 | 106.8° | 108.7° |
| C25 | C26 | C30 | 105.9° | 106.4° |
| C26 | C25 | H25 | 111.4° | 110.0° |
| C26 | C25 | H25A | 111.4° | 110.0° |
| C25 | C26 | H26 | 112.2° | 111.8° |
| O27 | C26 | C30 | 105.7° | 104.9° |
| C26 | O27 | C28 | 111.7° | 105.7° |
| O27 | C26 | H26 | 112.4° | 111.9° |
| C26 | C30 | C29 | 104.8° | 104.2° |
| C26 | C30 | C31 | 105.9° | 104.2° |
| C30 | C26 | H26 | 113.2° | 112.7° |
| C26 | C30 | H30 | 115.9° | 112.9° |
| O27 | C28 | C29 | 107.3° | 104.8° |
| O27 | C28 | H28 | 110.2° | 110.4° |
| O27 | C28 | H28A | 110.2° | 110.4° |
| C28 | C29 | C30 | 101.5° | 104.2° |
| C28 | C29 | O41 | 104.5° | 110.5° |
| C29 | C28 | H28 | 110.2° | 110.4° |
| C29 | C28 | H28A | 110.2° | 110.4° |
| C28 | C29 | H29 | 119.3° | 110.5° |
| C30 | C29 | O41 | 114.7° | 110.5° |
| C29 | C30 | C31 | 113.0° | 108.8° |
| C30 | C29 | H29 | 109.9° | 110.5° |
| C29 | C30 | H30 | 109.1° | 112.8° |
| O41 | C29 | H29 | 107.1° | 110.6° |
| C29 | O41 | HO41 | 109.5° | 114.1° |
| C31 | C30 | H30 | 108.1° | 113.3° |
| C30 | C31 | H31 | 110.0° | 110.7° |
| C30 | C31 | H31A | 110.0° | 110.7° |
| H25 | C25 | H25A | 107.5° | 110.0° |
| H28 | C28 | H28A | 108.7° | 110.4° |
| H31 | C31 | H31A | 109.0° | 110.8° |
| C21 | OXT | HXT | 90.0° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C21 | O23 | OXT | 81.7° | 179.7° |
| O22 | C21 | O23 | C24 | 9.1° | 0.0° |
| O22 | C21 | OXT | HXT | 90.0° | 0.0° |
| C21 | O23 | C24 | C25 | 172.9° | 91.4° |
| C21 | O23 | C24 | C31 | 74.1° | 153.8° |
| C21 | O23 | C24 | H24 | 48.4° | 31.2° |
| O23 | C21 | OXT | HXT | 90.0° | 179.7° |
| O23 | C24 | C25 | C31 | 118.5° | 118.7° |
| O23 | C24 | C25 | H24 | 119.6° | 122.6° |
| O23 | C24 | C31 | H24 | 119.8° | 122.6° |
| O23 | C24 | C25 | C26 | 83.1° | 142.6° |
| O23 | C24 | C31 | C30 | 91.4° | 156.8° |
| O23 | C24 | C25 | H25 | 156.9° | 98.0° |
| O23 | C24 | C25 | H25A | 36.9° | 23.3° |
| O23 | C24 | C31 | H31 | 28.6° | 38.4° |
| O23 | C24 | C31 | H31A | 148.6° | 84.9° |
| C24 | O23 | C21 | OXT | 72.7° | 179.7° |
| C25 | C24 | C31 | H24 | 124.2° | 118.7° |
| C24 | C25 | C26 | H25 | 120.0° | 119.3° |
| C24 | C25 | C26 | H25A | 120.0° | 119.3° |
| C24 | C25 | C26 | O27 | 78.7° | 113.0° |
| C24 | C25 | C26 | C30 | 33.7° | 0.6° |
| C25 | C24 | C31 | C30 | 24.5° | 38.1° |
| C24 | C25 | H25 | H25A | 122.3° | 121.3° |
| C24 | C25 | C26 | H26 | 157.7° | 122.9° |
| C25 | C24 | C31 | H31 | 144.5° | 80.3° |
| C25 | C24 | C31 | H31A | 95.5° | 156.4° |
| C31 | C24 | C25 | C26 | 35.4° | 24.0° |
| C24 | C31 | C30 | C26 | 4.0° | 37.7° |
| C24 | C31 | C30 | C29 | 110.2° | 148.3° |
| C24 | C31 | C30 | H31 | 120.0° | 118.3° |
| C24 | C31 | C30 | H31A | 120.0° | 118.4° |
| C31 | C24 | C25 | H25 | 84.6° | 143.3° |
| C31 | C24 | C25 | H25A | 155.4° | 95.4° |
| C24 | C31 | C30 | H30 | 128.9° | 85.4° |
| C24 | C31 | H31 | H31A | 120.6° | 123.2° |
| C25 | C26 | O27 | C30 | 112.5° | 113.5° |
| C25 | C26 | O27 | H26 | 123.5° | 124.0° |
| C25 | C26 | C30 | H26 | 123.4° | 122.9° |
| C25 | C26 | O27 | C28 | 122.3° | 152.5° |
| C25 | C26 | C30 | C29 | 138.2° | 137.1° |
| C25 | C26 | C30 | C31 | 18.4° | 23.1° |
| C26 | C25 | C24 | H24 | 157.3° | 94.8° |
| C26 | C25 | H25 | H25A | 122.2° | 121.4° |
| C25 | C26 | C30 | H30 | 101.4° | 100.2° |
| O27 | C26 | C30 | H26 | 123.5° | 122.0° |
| C26 | O27 | C28 | C29 | 9.5° | 40.3° |
| O27 | C26 | C30 | C29 | 25.0° | 22.0° |
| O27 | C26 | C30 | C31 | 94.7° | 92.0° |
| O27 | C26 | C25 | H25 | 161.3° | 127.7° |
| O27 | C26 | C25 | H25A | 41.3° | 6.3° |
| C26 | O27 | C28 | H28 | 129.5° | 78.5° |
| C26 | O27 | C28 | H28A | 110.5° | 159.2° |
| O27 | C26 | C30 | H30 | 145.4° | 144.7° |
| C30 | C26 | O27 | C28 | 9.8° | 39.1° |
| C26 | C30 | C29 | C28 | 29.4° | 1.7° |
| C26 | C30 | C29 | C31 | 114.9° | 110.7° |
| C26 | C30 | C29 | H30 | 124.8° | 122.8° |
| C26 | C30 | C29 | O41 | 82.7° | 120.4° |
| C26 | C30 | C31 | H30 | 124.8° | 123.1° |
| C30 | C26 | C25 | H25 | 86.3° | 119.9° |
| C30 | C26 | C25 | H25A | 153.7° | 118.7° |
| C26 | C30 | C29 | H29 | 156.6° | 116.9° |
| C26 | C30 | C31 | H31 | 124.0° | 80.7° |
| C26 | C30 | C31 | H31A | 116.0° | 156.0° |
| O27 | C28 | C29 | H28 | 120.0° | 118.9° |
| O27 | C28 | C29 | H28A | 120.0° | 118.8° |
| O27 | C28 | C29 | C30 | 24.2° | 24.9° |
| O27 | C28 | C29 | O41 | 95.4° | 143.6° |
| C28 | O27 | C26 | H26 | 114.2° | 83.4° |
| O27 | C28 | H28 | H28A | 120.9° | 122.3° |
| O27 | C28 | C29 | H29 | 145.0° | 93.7° |
| C28 | C29 | C30 | O41 | 112.1° | 118.7° |
| C28 | C29 | C30 | H29 | 127.2° | 118.7° |
| C28 | C29 | O41 | H29 | 127.5° | 122.7° |
| C28 | C29 | C30 | C31 | 85.5° | 112.4° |
| C29 | C28 | H28 | H28A | 120.9° | 122.3° |
| C28 | C29 | C30 | H30 | 154.1° | 121.1° |
| C28 | C29 | O41 | HO41 | 180.0° | 61.5° |
| C30 | C29 | O41 | H29 | 122.2° | 122.6° |
| C29 | C30 | C31 | H30 | 120.9° | 126.3° |
| C29 | C30 | C26 | H26 | 98.4° | 100.0° |
| C30 | C29 | C28 | H28 | 144.2° | 94.0° |
| C30 | C29 | C28 | H28A | 95.8° | 143.7° |
| C29 | C30 | C31 | H31 | 9.8° | 30.0° |
| C29 | C30 | C31 | H31A | 129.8° | 93.3° |
| C30 | C29 | O41 | HO41 | 69.7° | 176.2° |
| O41 | C29 | C30 | C31 | 162.4° | 129.0° |
| O41 | C29 | C28 | H28 | 24.6° | 24.7° |
| O41 | C29 | C28 | H28A | 144.6° | 97.6° |
| O41 | C29 | C30 | H30 | 42.1° | 2.4° |
| C30 | C31 | C24 | H24 | 148.7° | 80.7° |
| C31 | C30 | C26 | H26 | 141.8° | 146.0° |
| C31 | C30 | C29 | H29 | 41.7° | 6.3° |
| C30 | C31 | H31 | H31A | 120.6° | 123.3° |
| H24 | C24 | C25 | H25 | 37.3° | 24.6° |
| H24 | C24 | C25 | H25A | 82.7° | 145.9° |
| H24 | C24 | C31 | H31 | 91.3° | 161.0° |
| H24 | C24 | C31 | H31A | 28.7° | 37.7° |
| H25 | C25 | C26 | H26 | 37.7° | 3.6° |
| H25A | C25 | C26 | H26 | 82.3° | 117.8° |
| H26 | C26 | C30 | H30 | 21.9° | 22.7° |
| H28 | C28 | C29 | H29 | 95.0° | 147.4° |
| H28A | C28 | C29 | H29 | 25.0° | 25.1° |
| H29 | C29 | C30 | H30 | 78.7° | 120.3° |
| H29 | C29 | O41 | HO41 | 52.5° | 61.2° |
| H30 | C30 | C31 | H31 | 111.1° | 156.3° |
| H30 | C30 | C31 | H31A | 8.9° | 32.9° |
