MUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.49Å | 1.51Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.52Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C9 | O3 | sing | 1.42Å | 1.44Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C6 | O6 | sing | 1.42Å | 1.42Å | |
| C7 | O7 | doub | 1.23Å | 1.23Å | |
| C10 | O11 | sing | 1.36Å | 1.32Å | |
| C10 | O10 | doub | 1.22Å | 1.23Å | |
| C2 | N2 | sing | 1.45Å | 1.45Å | |
| C7 | N2 | sing | 1.38Å | 1.31Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| N2 | HN2 | sing | 1.02Å | 0.98Å | |
| C8 | H81 | sing | 1.10Å | 1.07Å | |
| C8 | H82 | sing | 1.10Å | 1.08Å | |
| C8 | H83 | sing | 1.10Å | 1.08Å | |
| C3 | H3 | sing | 1.10Å | 1.12Å | |
| C9 | H9 | sing | 1.10Å | 1.13Å | |
| C11 | H111 | sing | 1.10Å | 1.09Å | |
| C11 | H112 | sing | 1.10Å | 1.05Å | |
| C11 | H113 | sing | 1.09Å | 1.09Å | |
| C4 | H4 | sing | 1.10Å | 1.11Å | |
| C5 | H5 | sing | 1.10Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O6 | HO6 | sing | 0.97Å | 0.97Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O11 | HO11 | sing | 0.98Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.7° | 110.7° |
| C2 | C1 | O1 | 110.0° | 109.0° |
| C2 | C1 | O5 | 110.9° | 110.8° |
| C1 | C2 | N2 | 111.8° | 111.2° |
| C2 | C1 | H1 | 107.5° | 110.7° |
| C1 | C2 | H2 | 106.5° | 108.5° |
| C2 | C3 | C4 | 108.2° | 112.2° |
| C2 | C3 | O3 | 109.1° | 109.4° |
| C3 | C2 | N2 | 110.3° | 110.9° |
| C3 | C2 | H2 | 111.9° | 110.1° |
| C2 | C3 | H3 | 113.6° | 109.6° |
| C3 | C4 | C5 | 110.2° | 113.8° |
| C4 | C3 | O3 | 110.8° | 108.8° |
| C3 | C4 | O4 | 113.1° | 107.6° |
| C4 | C3 | H3 | 107.2° | 109.9° |
| C3 | C4 | H4 | 97.1° | 110.5° |
| C4 | C5 | C6 | 111.7° | 113.7° |
| C5 | C4 | O4 | 108.9° | 108.3° |
| C4 | C5 | O5 | 110.8° | 111.7° |
| C5 | C4 | H4 | 118.6° | 109.5° |
| C4 | C5 | H5 | 110.4° | 108.2° |
| C6 | C5 | O5 | 107.6° | 111.2° |
| C5 | C6 | O6 | 111.8° | 108.5° |
| C6 | C5 | H5 | 106.5° | 106.5° |
| C5 | C6 | H61 | 114.6° | 109.9° |
| C5 | C6 | H62 | 102.4° | 109.9° |
| C8 | C7 | O7 | 119.3° | 119.5° |
| C8 | C7 | N2 | 116.8° | 114.1° |
| C7 | C8 | H81 | 109.6° | 112.5° |
| C7 | C8 | H82 | 108.2° | 112.4° |
| C7 | C8 | H83 | 108.9° | 115.3° |
| C10 | C9 | C11 | 117.6° | 111.3° |
| C10 | C9 | O3 | 120.2° | 108.5° |
| C9 | C10 | O11 | 116.0° | 112.3° |
| C9 | C10 | O10 | 119.4° | 124.8° |
| C10 | C9 | H9 | 97.2° | 109.6° |
| C11 | C9 | O3 | 120.4° | 108.0° |
| C11 | C9 | H9 | 105.5° | 111.3° |
| C9 | C11 | H111 | 109.4° | 110.9° |
| C9 | C11 | H112 | 108.8° | 110.5° |
| C9 | C11 | H113 | 109.1° | 111.8° |
| O1 | C1 | O5 | 107.3° | 110.7° |
| O1 | C1 | H1 | 108.9° | 106.6° |
| C1 | O1 | HO1 | 110.0° | 106.5° |
| C3 | O3 | C9 | 109.6° | 111.3° |
| O3 | C3 | H3 | 108.0° | 106.9° |
| O3 | C9 | H9 | 80.6° | 108.0° |
| O4 | C4 | H4 | 108.7° | 106.9° |
| C4 | O4 | HO4 | 113.1° | 106.5° |
| C1 | O5 | C5 | 112.8° | 114.9° |
| O5 | C1 | H1 | 112.2° | 109.0° |
| O5 | C5 | H5 | 109.7° | 105.1° |
| O6 | C6 | H61 | 109.8° | 109.4° |
| O6 | C6 | H62 | 112.8° | 109.3° |
| C6 | O6 | HO6 | 114.7° | 107.1° |
| O7 | C7 | N2 | 121.7° | 126.4° |
| O11 | C10 | O10 | 123.5° | 123.0° |
| C10 | O11 | HO11 | 116.0° | 115.1° |
| C2 | N2 | C7 | 120.6° | 123.2° |
| N2 | C2 | H2 | 105.5° | 105.2° |
| C2 | N2 | HN2 | 118.2° | 118.4° |
| C7 | N2 | HN2 | 118.9° | 118.5° |
| H81 | C8 | H82 | 110.4° | 105.4° |
| H81 | C8 | H83 | 110.0° | 105.2° |
| H82 | C8 | H83 | 109.6° | 105.2° |
| H111 | C11 | H112 | 108.9° | 106.9° |
| H111 | C11 | H113 | 111.5° | 108.0° |
| H112 | C11 | H113 | 109.1° | 108.5° |
| H61 | C6 | H62 | 105.1° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N2 | 124.3° | 123.9° |
| C1 | C2 | C3 | H2 | 118.6° | 120.0° |
| C1 | C2 | C3 | C4 | 45.2° | 48.0° |
| C2 | C1 | O1 | O5 | 120.7° | 122.0° |
| C2 | C1 | O1 | H1 | 117.5° | 119.5° |
| C1 | C2 | C3 | O3 | 165.8° | 72.8° |
| C2 | C1 | O5 | H1 | 120.2° | 122.0° |
| C2 | C1 | O5 | C5 | 65.5° | 61.3° |
| C1 | C2 | N2 | H2 | 115.3° | 117.3° |
| C1 | C2 | N2 | C7 | 87.1° | 147.4° |
| C1 | C2 | N2 | HN2 | 110.5° | 32.6° |
| C1 | C2 | C3 | H3 | 73.7° | 170.3° |
| C2 | C1 | O1 | HO1 | 180.0° | 27.7° |
| C2 | C3 | C4 | O3 | 119.5° | 121.1° |
| C2 | C3 | C4 | H3 | 122.9° | 122.2° |
| C2 | C3 | C4 | C5 | 63.1° | 43.8° |
| C3 | C2 | C1 | O1 | 133.7° | 177.8° |
| C2 | C3 | O3 | H3 | 123.9° | 118.6° |
| C2 | C3 | O3 | C9 | 42.3° | 148.6° |
| C2 | C3 | C4 | O4 | 174.7° | 76.2° |
| C3 | C2 | C1 | O5 | 15.1° | 55.9° |
| C3 | C2 | N2 | H2 | 121.0° | 119.0° |
| C3 | C2 | N2 | C7 | 36.5° | 89.0° |
| C3 | C2 | C1 | H1 | 107.9° | 65.2° |
| C3 | C2 | N2 | HN2 | 125.9° | 91.0° |
| C2 | C3 | C4 | H4 | 60.9° | 167.4° |
| C3 | C4 | C5 | O4 | 124.6° | 119.6° |
| C3 | C4 | C5 | H4 | 110.5° | 124.2° |
| C3 | C4 | C5 | C6 | 137.1° | 80.8° |
| C4 | C3 | O3 | H3 | 117.2° | 118.6° |
| C4 | C3 | O3 | C9 | 76.6° | 88.6° |
| C3 | C4 | O4 | H4 | 106.7° | 118.7° |
| C3 | C4 | C5 | O5 | 17.2° | 46.0° |
| C4 | C3 | C2 | N2 | 169.5° | 76.0° |
| C4 | C3 | C2 | H2 | 73.4° | 168.0° |
| C3 | C4 | C5 | H5 | 104.6° | 161.2° |
| C3 | C4 | O4 | HO4 | 180.0° | 67.2° |
| C4 | C5 | C6 | O5 | 121.8° | 127.0° |
| C4 | C5 | C6 | H5 | 120.6° | 119.0° |
| C5 | C4 | C3 | O3 | 177.4° | 77.4° |
| C5 | C4 | O4 | H4 | 130.5° | 117.9° |
| C4 | C5 | O5 | C1 | 46.8° | 55.6° |
| C4 | C5 | O5 | H5 | 122.2° | 117.0° |
| C4 | C5 | C6 | O6 | 160.7° | 60.5° |
| C5 | C4 | C3 | H3 | 59.7° | 166.0° |
| C4 | C5 | C6 | H61 | 34.9° | 180.0° |
| C4 | C5 | C6 | H62 | 78.3° | 59.0° |
| C5 | C4 | O4 | HO4 | 57.2° | 169.4° |
| C6 | C5 | C4 | O4 | 98.3° | 159.6° |
| C6 | C5 | O5 | C1 | 75.5° | 72.5° |
| C6 | C5 | O5 | H5 | 115.5° | 114.8° |
| C5 | C6 | O6 | H61 | 128.3° | 119.9° |
| C5 | C6 | O6 | H62 | 114.7° | 119.9° |
| C6 | C5 | C4 | H4 | 26.6° | 43.4° |
| C5 | C6 | H61 | H62 | 111.6° | 121.0° |
| C5 | C6 | O6 | HO6 | 58.9° | 117.0° |
| C8 | C7 | O7 | N2 | 162.6° | 180.0° |
| C8 | C7 | N2 | C2 | 179.4° | 179.9° |
| C8 | C7 | N2 | HN2 | 17.1° | 0.0° |
| C7 | C8 | H81 | H82 | 119.1° | 122.8° |
| C7 | C8 | H81 | H83 | 119.8° | 126.3° |
| C7 | C8 | H82 | H83 | 118.7° | 126.3° |
| C10 | C9 | C11 | O3 | 164.9° | 118.9° |
| C10 | C9 | C11 | H9 | 107.0° | 122.6° |
| C10 | C9 | O3 | C3 | 86.4° | 88.8° |
| C10 | C9 | O3 | H9 | 92.9° | 118.8° |
| C9 | C10 | O11 | O10 | 167.7° | 179.0° |
| C10 | C9 | C11 | H111 | 120.7° | 0.0° |
| C10 | C9 | C11 | H112 | 1.9° | 118.4° |
| C10 | C9 | C11 | H113 | 117.0° | 120.6° |
| C9 | C10 | O11 | HO11 | 180.0° | 179.1° |
| C11 | C9 | O3 | C3 | 109.1° | 150.5° |
| C11 | C9 | O3 | H9 | 102.6° | 120.5° |
| C11 | C9 | C10 | O11 | 106.0° | 62.6° |
| C11 | C9 | C10 | O10 | 62.3° | 116.4° |
| C9 | C11 | H111 | H112 | 118.8° | 120.5° |
| C9 | C11 | H111 | H113 | 120.8° | 122.9° |
| C9 | C11 | H112 | H113 | 118.9° | 122.9° |
| O1 | C1 | O5 | H1 | 119.6° | 117.0° |
| O1 | C1 | O5 | C5 | 174.4° | 177.8° |
| O1 | C1 | C2 | N2 | 10.3° | 54.1° |
| O1 | C1 | C2 | H2 | 104.5° | 61.2° |
| O3 | C3 | C4 | O4 | 55.2° | 162.6° |
| O3 | C3 | C2 | N2 | 69.9° | 163.2° |
| O3 | C3 | C2 | H2 | 47.2° | 47.2° |
| C3 | O3 | C9 | H9 | 6.5° | 30.0° |
| O3 | C3 | C4 | H4 | 58.6° | 46.3° |
| O3 | C9 | C10 | O11 | 89.1° | 178.7° |
| O3 | C9 | C10 | O10 | 102.7° | 2.3° |
| C9 | O3 | C3 | H3 | 166.2° | 30.0° |
| O3 | C9 | C11 | H111 | 44.2° | 118.9° |
| O3 | C9 | C11 | H112 | 163.1° | 122.7° |
| O3 | C9 | C11 | H113 | 78.1° | 1.7° |
| O4 | C4 | C5 | O5 | 141.8° | 73.6° |
| O4 | C4 | C3 | H3 | 62.4° | 46.0° |
| O4 | C4 | C5 | H5 | 20.1° | 41.5° |
| O5 | C1 | C2 | N2 | 108.3° | 67.9° |
| O5 | C1 | C2 | H2 | 137.0° | 176.8° |
| C1 | O5 | C5 | H5 | 169.0° | 172.7° |
| O5 | C1 | O1 | HO1 | 59.3° | 149.7° |
| O5 | C5 | C6 | O6 | 38.9° | 172.5° |
| C5 | O5 | C1 | H1 | 54.8° | 60.8° |
| O5 | C5 | C4 | H4 | 93.3° | 170.2° |
| O5 | C5 | C6 | H61 | 86.9° | 52.9° |
| O5 | C5 | C6 | H62 | 159.9° | 68.1° |
| O6 | C6 | C5 | H5 | 78.7° | 58.6° |
| O6 | C6 | H61 | H62 | 121.6° | 119.9° |
| O7 | C7 | N2 | C2 | 17.6° | 0.1° |
| O7 | C7 | N2 | HN2 | 179.9° | 180.0° |
| O7 | C7 | C8 | H81 | 19.1° | 59.3° |
| O7 | C7 | C8 | H82 | 139.6° | 59.5° |
| O7 | C7 | C8 | H83 | 101.3° | 179.9° |
| O11 | C10 | C9 | H9 | 5.8° | 61.0° |
| O10 | C10 | C9 | H9 | 174.0° | 120.0° |
| O10 | C10 | O11 | HO11 | 12.3° | 0.0° |
| C2 | N2 | C7 | HN2 | 162.3° | 179.9° |
| N2 | C2 | C1 | H1 | 128.7° | 171.0° |
| N2 | C2 | C3 | H3 | 50.6° | 46.4° |
| C7 | N2 | C2 | H2 | 157.5° | 30.1° |
| N2 | C7 | C8 | H81 | 177.4° | 120.7° |
| N2 | C7 | C8 | H82 | 57.0° | 120.5° |
| N2 | C7 | C8 | H83 | 62.1° | 0.1° |
| H1 | C1 | C2 | H2 | 13.9° | 55.7° |
| H1 | C1 | O1 | HO1 | 62.4° | 91.8° |
| H2 | C2 | N2 | HN2 | 4.9° | 150.0° |
| H2 | C2 | C3 | H3 | 167.7° | 69.7° |
| H81 | C8 | H82 | H83 | 121.4° | 110.9° |
| H3 | C3 | C4 | H4 | 176.3° | 70.4° |
| H9 | C9 | C11 | H111 | 132.3° | 122.6° |
| H9 | C9 | C11 | H112 | 108.8° | 4.2° |
| H9 | C9 | C11 | H113 | 10.1° | 116.8° |
| H111 | C11 | H112 | H113 | 121.9° | 116.2° |
| H4 | C4 | C5 | H5 | 145.0° | 74.7° |
| H4 | C4 | O4 | HO4 | 73.3° | 51.5° |
| H5 | C5 | C6 | H61 | 155.6° | 61.0° |
| H5 | C5 | C6 | H62 | 42.3° | 178.0° |
| H61 | C6 | O6 | HO6 | 69.5° | 2.9° |
| H62 | C6 | O6 | HO6 | 173.6° | 123.2° |
