BG5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.50Å | 1.52Å | |
| C1 | O1 | sing | 1.36Å | 1.23Å | |
| C1 | O3 | doub | 1.22Å | 126.18Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C6 | sing | 1.52Å | 1.43Å | |
| C3 | H3 | sing | 1.10Å | 1.11Å | |
| C4 | C5 | sing | 1.52Å | 1.53Å | |
| C4 | H41 | sing | 1.10Å | 1.12Å | |
| C4 | H42 | sing | 1.10Å | 1.12Å | |
| C5 | N1 | sing | 1.46Å | 1.52Å | |
| C5 | N2 | sing | 1.46Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| N1 | HN1 | sing | 1.02Å | 1.02Å | |
| O1 | HO1 | sing | 0.98Å | 0.95Å | |
| N2 | O2 | sing | 1.45Å | 1.45Å | |
| N2 | HN2 | sing | 1.02Å | 1.02Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 119.4° | 110.7° |
| C2 | C1 | O3 | 88.2° | 125.1° |
| C1 | C2 | C3 | 111.7° | 111.9° |
| C1 | C2 | N1 | 113.4° | 108.2° |
| C1 | C2 | H2 | 104.2° | 108.0° |
| O1 | C1 | O3 | 88.8° | 124.3° |
| C1 | O1 | HO1 | 119.4° | 111.9° |
| C3 | C2 | N1 | 106.2° | 106.6° |
| C3 | C2 | H2 | 111.6° | 112.5° |
| C2 | C3 | C4 | 105.7° | 103.4° |
| C2 | C3 | C6 | 105.9° | 113.2° |
| C2 | C3 | H3 | 115.3° | 110.6° |
| N1 | C2 | H2 | 109.9° | 109.5° |
| C2 | N1 | C5 | 108.2° | 108.7° |
| C2 | N1 | HN1 | 112.7° | 112.9° |
| C4 | C3 | C6 | 112.8° | 112.7° |
| C4 | C3 | H3 | 108.7° | 109.0° |
| C3 | C4 | C5 | 106.8° | 103.4° |
| C3 | C4 | H41 | 113.2° | 110.5° |
| C3 | C4 | H42 | 113.2° | 112.0° |
| C6 | C3 | H3 | 108.5° | 107.8° |
| C3 | C6 | H61 | 113.6° | 110.6° |
| C3 | C6 | H62 | 105.9° | 110.6° |
| C3 | C6 | H63 | 113.6° | 110.5° |
| C5 | C4 | H41 | 113.2° | 110.0° |
| C5 | C4 | H42 | 113.2° | 113.3° |
| C4 | C5 | N1 | 106.5° | 103.0° |
| C4 | C5 | N2 | 109.7° | 111.9° |
| C4 | C5 | H5 | 111.0° | 111.3° |
| H41 | C4 | H42 | 97.3° | 107.6° |
| N1 | C5 | N2 | 108.7° | 110.9° |
| N1 | C5 | H5 | 112.0° | 110.7° |
| C5 | N1 | HN1 | 112.6° | 111.0° |
| N2 | C5 | H5 | 108.9° | 109.0° |
| C5 | N2 | O2 | 126.8° | 105.5° |
| C5 | N2 | HN2 | 106.1° | 110.8° |
| H61 | C6 | H62 | 113.6° | 108.4° |
| H61 | C6 | H63 | 96.9° | 108.3° |
| H62 | C6 | H63 | 113.5° | 108.4° |
| O2 | N2 | HN2 | 106.1° | 102.1° |
| N2 | O2 | HO2 | 126.7° | 101.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O3 | 87.3° | 179.9° |
| C1 | C2 | C3 | N1 | 124.1° | 118.1° |
| C1 | C2 | C3 | H2 | 116.2° | 121.9° |
| C1 | C2 | N1 | H2 | 116.1° | 117.5° |
| C1 | C2 | C3 | C4 | 100.4° | 132.9° |
| C1 | C2 | C3 | C6 | 139.7° | 104.8° |
| C1 | C2 | C3 | H3 | 19.7° | 16.3° |
| C1 | C2 | N1 | C5 | 110.1° | 110.9° |
| C1 | C2 | N1 | HN1 | 124.7° | 12.7° |
| C2 | C1 | O1 | HO1 | 179.9° | 179.9° |
| O1 | C1 | C2 | C3 | 90.3° | 64.5° |
| O1 | C1 | C2 | N1 | 149.7° | 178.4° |
| O1 | C1 | C2 | H2 | 30.3° | 59.9° |
| O3 | C1 | C2 | C3 | 178.0° | 115.7° |
| O3 | C1 | C2 | N1 | 62.1° | 1.5° |
| O3 | C1 | C2 | H2 | 57.4° | 120.0° |
| O3 | C1 | O1 | HO1 | 92.7° | 0.0° |
| C3 | C2 | N1 | H2 | 120.8° | 122.0° |
| C2 | C3 | C4 | C6 | 115.3° | 122.6° |
| C2 | C3 | C4 | H3 | 124.3° | 117.7° |
| C2 | C3 | C6 | H3 | 124.4° | 122.7° |
| C2 | C3 | C4 | C5 | 25.8° | 32.7° |
| C2 | C3 | C4 | H41 | 99.4° | 85.0° |
| C2 | C3 | C4 | H42 | 151.1° | 155.0° |
| C3 | C2 | N1 | C5 | 12.9° | 9.6° |
| C2 | C3 | C6 | H61 | 54.7° | 180.0° |
| C2 | C3 | C6 | H62 | 180.0° | 60.0° |
| C2 | C3 | C6 | H63 | 54.7° | 60.0° |
| C3 | C2 | N1 | HN1 | 112.3° | 133.3° |
| N1 | C2 | C3 | C4 | 23.7° | 14.8° |
| N1 | C2 | C3 | C6 | 96.3° | 137.1° |
| N1 | C2 | C3 | H3 | 143.7° | 101.8° |
| C2 | N1 | C5 | C4 | 3.0° | 30.2° |
| C2 | N1 | C5 | HN1 | 125.2° | 124.8° |
| C2 | N1 | C5 | N2 | 121.1° | 89.6° |
| C2 | N1 | C5 | H5 | 118.5° | 149.2° |
| H2 | C2 | C3 | C4 | 143.4° | 105.3° |
| H2 | C2 | C3 | C6 | 23.5° | 17.0° |
| H2 | C2 | C3 | H3 | 96.5° | 138.1° |
| H2 | C2 | N1 | C5 | 133.8° | 131.6° |
| H2 | C2 | N1 | HN1 | 8.5° | 104.8° |
| C4 | C3 | C6 | H3 | 120.5° | 120.4° |
| C3 | C4 | C5 | H41 | 125.3° | 118.0° |
| C3 | C4 | C5 | H42 | 125.3° | 121.5° |
| C3 | C4 | H41 | H42 | 119.1° | 122.6° |
| C3 | C4 | C5 | N1 | 17.8° | 38.7° |
| C3 | C4 | C5 | N2 | 135.2° | 80.4° |
| C3 | C4 | C5 | H5 | 104.4° | 157.4° |
| C4 | C3 | C6 | H61 | 169.9° | 63.1° |
| C4 | C3 | C6 | H62 | 64.8° | 56.9° |
| C4 | C3 | C6 | H63 | 60.4° | 177.0° |
| C6 | C3 | C4 | C5 | 89.4° | 155.2° |
| C6 | C3 | C4 | H41 | 145.3° | 37.5° |
| C6 | C3 | C4 | H42 | 35.8° | 82.4° |
| C3 | C6 | H61 | H62 | 121.1° | 121.4° |
| C3 | C6 | H61 | H63 | 119.5° | 121.3° |
| C3 | C6 | H62 | H63 | 125.3° | 121.3° |
| H3 | C3 | C4 | C5 | 150.2° | 85.0° |
| H3 | C3 | C4 | H41 | 24.9° | 157.3° |
| H3 | C3 | C4 | H42 | 84.6° | 37.3° |
| H3 | C3 | C6 | H61 | 69.6° | 57.3° |
| H3 | C3 | C6 | H62 | 55.7° | 177.3° |
| H3 | C3 | C6 | H63 | 179.1° | 62.6° |
| C5 | C4 | H41 | H42 | 119.1° | 123.9° |
| C4 | C5 | N1 | N2 | 118.1° | 119.8° |
| C4 | C5 | N1 | H5 | 121.5° | 119.0° |
| C4 | C5 | N2 | H5 | 121.7° | 123.5° |
| C4 | C5 | N1 | HN1 | 128.3° | 154.9° |
| C4 | C5 | N2 | O2 | 87.7° | 169.9° |
| C4 | C5 | N2 | HN2 | 37.5° | 60.0° |
| H41 | C4 | C5 | N1 | 107.5° | 79.3° |
| H41 | C4 | C5 | N2 | 9.9° | 161.6° |
| H41 | C4 | C5 | H5 | 130.4° | 39.3° |
| H42 | C4 | C5 | N1 | 143.1° | 160.2° |
| H42 | C4 | C5 | N2 | 99.5° | 41.1° |
| H42 | C4 | C5 | H5 | 20.9° | 81.2° |
| N1 | C5 | N2 | H5 | 122.3° | 122.1° |
| N1 | C5 | N2 | O2 | 28.3° | 75.8° |
| N1 | C5 | N2 | HN2 | 153.6° | 174.4° |
| N2 | C5 | N1 | HN1 | 113.7° | 35.1° |
| C5 | N2 | O2 | HN2 | 125.3° | 115.9° |
| C5 | N2 | O2 | HO2 | 180.0° | 74.5° |
| H5 | C5 | N1 | HN1 | 6.7° | 86.0° |
| H5 | C5 | N2 | O2 | 150.6° | 46.4° |
| H5 | C5 | N2 | HN2 | 84.2° | 63.4° |
| H61 | C6 | H62 | H63 | 109.5° | 117.3° |
| HN2 | N2 | O2 | HO2 | 54.7° | 41.4° |
