TMX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N2 | sing | 1.47Å | 1.49Å | |
| C9 | N2 | sing | 1.47Å | 1.48Å | |
| O3 | C3 | sing | 1.43Å | 1.49Å | |
| N2 | C2 | sing | 1.47Å | 1.52Å | |
| N2 | C7 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| O1 | C1 | sing | 1.43Å | 1.49Å | |
| C1 | O5 | sing | 1.43Å | 1.46Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| O5 | C5 | sing | 1.43Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.47Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C7 | H37 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| C8 | H38 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H39 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | C9 | 106.8° | 109.4° |
| C8 | N2 | C2 | 109.7° | 109.5° |
| C8 | N2 | C7 | 108.8° | 109.5° |
| N2 | C8 | H18 | 109.5° | 109.5° |
| N2 | C8 | H28 | 109.5° | 109.5° |
| N2 | C8 | H38 | 109.5° | 109.5° |
| C9 | N2 | C2 | 110.5° | 109.5° |
| C9 | N2 | C7 | 103.2° | 109.5° |
| N2 | C9 | H19 | 109.5° | 109.4° |
| N2 | C9 | H29 | 109.5° | 109.5° |
| N2 | C9 | H39 | 109.5° | 109.5° |
| O3 | C3 | C2 | 112.1° | 109.6° |
| O3 | C3 | C4 | 110.8° | 109.5° |
| O3 | C3 | H3 | 107.9° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C2 | N2 | C7 | 117.3° | 109.5° |
| N2 | C2 | C3 | 113.5° | 109.5° |
| N2 | C2 | C1 | 111.3° | 109.5° |
| N2 | C2 | H2 | 106.5° | 109.6° |
| N2 | C7 | H17 | 109.5° | 109.5° |
| N2 | C7 | H27 | 109.5° | 109.5° |
| N2 | C7 | H37 | 109.5° | 109.4° |
| C3 | C2 | C1 | 112.8° | 109.2° |
| C2 | C3 | C4 | 112.7° | 109.0° |
| C3 | C2 | H2 | 104.8° | 109.5° |
| C2 | C3 | H3 | 105.7° | 109.6° |
| C2 | C1 | O1 | 105.0° | 109.5° |
| C2 | C1 | O5 | 116.3° | 109.4° |
| C2 | C1 | H1 | 107.1° | 109.5° |
| C1 | C2 | H2 | 107.3° | 109.5° |
| C3 | C4 | O4 | 104.4° | 109.5° |
| C3 | C4 | C5 | 108.0° | 109.2° |
| C4 | C3 | H3 | 107.3° | 109.5° |
| C3 | C4 | H4 | 114.2° | 109.5° |
| O1 | C1 | O5 | 106.3° | 109.5° |
| O1 | C1 | H1 | 116.9° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C1 | O5 | C5 | 118.1° | 114.1° |
| O5 | C1 | H1 | 105.8° | 109.5° |
| O4 | C4 | C5 | 111.1° | 109.5° |
| O4 | C4 | H4 | 111.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | O5 | 111.8° | 109.4° |
| C4 | C5 | C6 | 110.3° | 109.5° |
| C5 | C4 | H4 | 107.9° | 109.6° |
| C4 | C5 | H5 | 107.2° | 109.5° |
| O5 | C5 | C6 | 109.0° | 109.5° |
| O5 | C5 | H5 | 108.4° | 109.6° |
| C5 | C6 | O6 | 110.2° | 109.5° |
| C6 | C5 | H5 | 110.0° | 109.5° |
| C5 | C6 | H61 | 109.2° | 109.5° |
| C5 | C6 | H62 | 109.3° | 109.5° |
| O6 | C6 | H61 | 109.2° | 109.4° |
| O6 | C6 | H62 | 109.3° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.7° | 109.5° |
| H17 | C7 | H27 | 109.4° | 109.5° |
| H17 | C7 | H37 | 109.5° | 109.5° |
| H27 | C7 | H37 | 109.4° | 109.4° |
| H18 | C8 | H28 | 109.5° | 109.5° |
| H18 | C8 | H38 | 109.5° | 109.4° |
| H28 | C8 | H38 | 109.5° | 109.5° |
| H19 | C9 | H29 | 109.4° | 109.5° |
| H19 | C9 | H39 | 109.5° | 109.5° |
| H29 | C9 | H39 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N2 | C9 | C2 | 119.3° | 120.0° |
| C8 | N2 | C9 | C7 | 114.6° | 120.0° |
| C8 | N2 | C2 | C7 | 124.7° | 120.0° |
| C8 | N2 | C2 | C3 | 48.6° | 177.3° |
| C8 | N2 | C2 | C1 | 177.2° | 57.6° |
| C8 | N2 | C2 | H2 | 66.2° | 62.5° |
| C8 | N2 | C7 | H17 | 180.0° | 60.0° |
| C8 | N2 | C7 | H27 | 60.0° | 60.0° |
| C8 | N2 | C7 | H37 | 60.0° | 179.9° |
| N2 | C8 | H18 | H28 | 120.0° | 120.0° |
| N2 | C8 | H18 | H38 | 120.0° | 120.0° |
| N2 | C8 | H28 | H38 | 120.0° | 120.0° |
| C8 | N2 | C9 | H19 | 180.0° | 167.7° |
| C8 | N2 | C9 | H29 | 60.0° | 47.7° |
| C8 | N2 | C9 | H39 | 60.0° | 72.3° |
| C9 | N2 | C2 | C7 | 117.8° | 120.0° |
| C9 | N2 | C2 | C3 | 166.1° | 62.8° |
| C9 | N2 | C2 | C1 | 65.4° | 177.6° |
| C9 | N2 | C2 | H2 | 51.3° | 57.4° |
| C9 | N2 | C7 | H17 | 66.9° | 180.0° |
| C9 | N2 | C7 | H27 | 53.1° | 60.0° |
| C9 | N2 | C7 | H37 | 173.1° | 60.0° |
| C9 | N2 | C8 | H18 | 180.0° | 74.3° |
| C9 | N2 | C8 | H28 | 60.0° | 45.7° |
| C9 | N2 | C8 | H38 | 60.0° | 165.7° |
| N2 | C9 | H19 | H29 | 120.0° | 120.0° |
| N2 | C9 | H19 | H39 | 120.0° | 120.0° |
| N2 | C9 | H29 | H39 | 120.0° | 120.0° |
| O3 | C3 | C2 | N2 | 98.3° | 63.3° |
| O3 | C3 | C2 | C4 | 125.8° | 119.9° |
| O3 | C3 | C2 | H3 | 117.3° | 120.3° |
| O3 | C3 | C2 | C1 | 134.0° | 176.9° |
| O3 | C3 | C4 | H3 | 117.5° | 120.2° |
| O3 | C3 | C4 | O4 | 59.5° | 63.2° |
| O3 | C3 | C4 | C5 | 177.9° | 176.9° |
| O3 | C3 | C2 | H2 | 17.5° | 56.9° |
| O3 | C3 | C4 | H4 | 62.2° | 56.9° |
| N2 | C2 | C3 | C1 | 127.8° | 119.9° |
| N2 | C2 | C3 | H2 | 115.8° | 120.2° |
| N2 | C2 | C1 | H2 | 116.2° | 120.2° |
| N2 | C2 | C3 | C4 | 135.9° | 176.8° |
| N2 | C2 | C1 | O1 | 152.0° | 62.5° |
| N2 | C2 | C1 | O5 | 90.8° | 177.5° |
| N2 | C2 | C1 | H1 | 27.1° | 57.5° |
| N2 | C2 | C3 | H3 | 19.0° | 57.0° |
| C2 | N2 | C7 | H17 | 54.8° | 60.0° |
| C2 | N2 | C7 | H27 | 174.8° | 180.0° |
| C2 | N2 | C7 | H37 | 65.2° | 60.0° |
| C2 | N2 | C8 | H18 | 60.3° | 45.7° |
| C2 | N2 | C8 | H28 | 179.8° | 165.7° |
| C2 | N2 | C8 | H38 | 59.7° | 74.3° |
| C2 | N2 | C9 | H19 | 60.7° | 72.3° |
| C2 | N2 | C9 | H29 | 59.3° | 167.7° |
| C2 | N2 | C9 | H39 | 179.3° | 47.7° |
| C7 | N2 | C2 | C3 | 76.1° | 57.2° |
| C7 | N2 | C2 | C1 | 52.4° | 62.4° |
| C7 | N2 | C2 | H2 | 169.1° | 177.4° |
| N2 | C7 | H17 | H27 | 120.0° | 120.0° |
| N2 | C7 | H17 | H37 | 120.0° | 120.0° |
| N2 | C7 | H27 | H37 | 120.0° | 119.9° |
| C7 | N2 | C8 | H18 | 69.3° | 165.7° |
| C7 | N2 | C8 | H28 | 50.7° | 74.3° |
| C7 | N2 | C8 | H38 | 170.7° | 45.7° |
| C7 | N2 | C9 | H19 | 65.5° | 47.7° |
| C7 | N2 | C9 | H29 | 174.5° | 72.3° |
| C7 | N2 | C9 | H39 | 54.6° | 167.7° |
| C3 | C2 | C1 | H2 | 114.9° | 119.9° |
| C2 | C3 | C4 | H3 | 115.9° | 119.9° |
| C3 | C2 | C1 | O1 | 79.0° | 177.6° |
| C3 | C2 | C1 | O5 | 38.1° | 57.6° |
| C2 | C3 | C4 | O4 | 173.9° | 176.9° |
| C2 | C3 | C4 | C5 | 55.6° | 57.0° |
| C3 | C2 | C1 | H1 | 156.1° | 62.3° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 64.4° | 63.0° |
| C1 | C2 | C3 | C4 | 8.1° | 57.0° |
| C2 | C1 | O1 | O5 | 123.8° | 119.9° |
| C2 | C1 | O1 | H1 | 118.5° | 120.0° |
| C2 | C1 | O5 | H1 | 118.7° | 120.0° |
| C2 | C1 | O5 | C5 | 35.9° | 61.2° |
| C2 | C1 | O1 | HO1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 108.7° | 62.9° |
| C3 | C4 | O4 | C5 | 116.2° | 119.7° |
| C3 | C4 | O4 | H4 | 123.7° | 120.1° |
| C3 | C4 | C5 | H4 | 123.9° | 119.9° |
| C3 | C4 | C5 | O5 | 59.5° | 57.6° |
| C3 | C4 | C5 | C6 | 179.0° | 177.6° |
| C4 | C3 | C2 | H2 | 108.3° | 62.9° |
| C4 | C3 | O3 | HO3 | 53.1° | 60.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 59.2° | 62.5° |
| O1 | C1 | O5 | H1 | 124.9° | 120.1° |
| O1 | C1 | O5 | C5 | 80.4° | 178.8° |
| O1 | C1 | C2 | H2 | 35.9° | 57.7° |
| C1 | O5 | C5 | C4 | 14.4° | 61.2° |
| C1 | O5 | C5 | C6 | 136.6° | 178.8° |
| O5 | C1 | O1 | HO1 | 56.3° | 60.0° |
| O5 | C1 | C2 | H2 | 153.0° | 62.3° |
| C1 | O5 | C5 | H5 | 103.6° | 58.8° |
| O4 | C4 | C5 | H4 | 122.1° | 120.1° |
| O4 | C4 | C5 | O5 | 173.4° | 177.6° |
| O4 | C4 | C5 | C6 | 65.1° | 62.5° |
| O4 | C4 | C3 | H3 | 58.0° | 57.0° |
| O4 | C4 | C5 | H5 | 54.7° | 57.5° |
| C4 | C5 | O5 | C6 | 122.2° | 119.9° |
| C4 | C5 | O5 | H5 | 118.0° | 120.0° |
| C4 | C5 | C6 | H5 | 118.1° | 120.0° |
| C4 | C5 | C6 | O6 | 172.1° | 175.0° |
| C5 | C4 | C3 | H3 | 60.4° | 62.9° |
| C5 | C4 | O4 | HO4 | 63.9° | 60.3° |
| C4 | C5 | C6 | H61 | 52.1° | 55.0° |
| C4 | C5 | C6 | H62 | 67.9° | 65.0° |
| O5 | C5 | C6 | H5 | 118.8° | 120.1° |
| O5 | C5 | C6 | O6 | 64.8° | 65.1° |
| C5 | O5 | C1 | H1 | 154.6° | 58.7° |
| O5 | C5 | C4 | H4 | 64.4° | 62.3° |
| O5 | C5 | C6 | H61 | 175.2° | 174.9° |
| O5 | C5 | C6 | H62 | 55.2° | 54.9° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.0° | 120.0° |
| C6 | C5 | C4 | H4 | 57.1° | 57.6° |
| C5 | C6 | H61 | H62 | 119.7° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O6 | C6 | C5 | H5 | 54.0° | 55.0° |
| O6 | C6 | H61 | H62 | 119.7° | 120.0° |
| H1 | C1 | O1 | HO1 | 61.5° | 60.0° |
| H1 | C1 | C2 | H2 | 89.0° | 177.7° |
| H2 | C2 | C3 | H3 | 134.8° | 177.2° |
| H3 | C3 | O3 | HO3 | 64.0° | 59.7° |
| H3 | C3 | C4 | H4 | 179.7° | 177.0° |
| H4 | C4 | O4 | HO4 | 56.3° | 59.9° |
| H4 | C4 | C5 | H5 | 176.8° | 177.6° |
| H5 | C5 | C6 | H61 | 66.0° | 65.0° |
| H5 | C5 | C6 | H62 | 174.0° | 175.0° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H17 | C7 | H27 | H37 | 120.0° | 120.0° |
| H18 | C8 | H28 | H38 | 120.0° | 119.9° |
| H19 | C9 | H29 | H39 | 119.9° | 120.0° |
