2BX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C6 | sing | 1.47Å | 1.47Å | |
| N | C5 | sing | 1.47Å | 1.47Å | |
| C8 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | O3 | sing | 1.43Å | 1.44Å | |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O2 | sing | 1.34Å | 1.32Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N | C5 | 123.0° | 110.7° |
| N | C6 | C3 | 110.2° | 109.3° |
| N | C6 | H5 | 109.3° | 109.5° |
| N | C6 | H6 | 109.3° | 109.5° |
| C6 | N | H7 | 106.0° | 111.0° |
| N | C5 | C8 | 107.9° | 109.5° |
| N | C5 | C4 | 109.7° | 109.3° |
| N | C5 | C7 | 111.3° | 109.5° |
| C5 | N | H7 | 106.0° | 111.0° |
| C8 | C5 | C4 | 109.2° | 109.5° |
| C8 | C5 | C7 | 109.4° | 109.5° |
| C5 | C8 | H9 | 109.5° | 109.5° |
| C5 | C8 | H10 | 109.5° | 109.5° |
| C5 | C8 | H11 | 109.5° | 109.5° |
| C6 | C3 | C2 | 110.4° | 109.5° |
| C6 | C3 | O3 | 114.3° | 109.3° |
| C6 | C3 | H4 | 107.6° | 109.6° |
| C3 | C6 | H5 | 109.3° | 109.5° |
| C3 | C6 | H6 | 109.3° | 109.5° |
| C4 | C5 | C7 | 109.3° | 109.5° |
| C5 | C4 | O3 | 109.1° | 109.3° |
| C5 | C4 | H15 | 109.6° | 109.5° |
| C5 | C4 | H16 | 109.6° | 109.5° |
| C5 | C7 | H12 | 109.5° | 109.4° |
| C5 | C7 | H13 | 109.5° | 109.5° |
| C5 | C7 | H14 | 109.5° | 109.4° |
| C2 | C3 | O3 | 108.0° | 109.5° |
| C3 | C2 | C1 | 111.5° | 109.5° |
| C3 | C2 | H2 | 109.0° | 109.4° |
| C3 | C2 | H3 | 109.0° | 109.5° |
| C2 | C3 | H4 | 107.6° | 109.5° |
| C3 | O3 | C4 | 115.4° | 113.8° |
| O3 | C3 | H4 | 108.8° | 109.4° |
| O3 | C4 | H15 | 109.6° | 109.5° |
| O3 | C4 | H16 | 109.6° | 109.6° |
| O1 | C1 | C2 | 124.3° | 120.0° |
| O1 | C1 | O2 | 115.9° | 120.0° |
| C2 | C1 | O2 | 119.9° | 120.0° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| C1 | O2 | H1 | 109.5° | 117.0° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H11 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H12 | C7 | H13 | 109.4° | 109.5° |
| H12 | C7 | H14 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H15 | C4 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N | C5 | H7 | 121.8° | 123.7° |
| C6 | N | C5 | C8 | 161.2° | 178.6° |
| N | C6 | C3 | H5 | 120.1° | 119.9° |
| N | C6 | C3 | H6 | 120.1° | 120.0° |
| C6 | N | C5 | C4 | 42.3° | 58.6° |
| C6 | N | C5 | C7 | 78.8° | 61.4° |
| N | C6 | C3 | C2 | 159.0° | 176.8° |
| N | C6 | C3 | O3 | 37.1° | 56.8° |
| N | C6 | C3 | H4 | 83.8° | 63.1° |
| N | C6 | H5 | H6 | 119.7° | 120.1° |
| N | C5 | C8 | C4 | 119.1° | 119.8° |
| N | C5 | C8 | C7 | 121.2° | 120.1° |
| C5 | N | C6 | C3 | 34.6° | 58.6° |
| N | C5 | C4 | C7 | 122.3° | 120.0° |
| N | C5 | C4 | O3 | 50.9° | 56.8° |
| C5 | N | C6 | H5 | 85.5° | 178.5° |
| C5 | N | C6 | H6 | 154.7° | 61.4° |
| N | C5 | C8 | H9 | 180.0° | 59.9° |
| N | C5 | C8 | H10 | 60.0° | 180.0° |
| N | C5 | C8 | H11 | 60.0° | 60.0° |
| N | C5 | C7 | H12 | 180.0° | 60.0° |
| N | C5 | C7 | H13 | 60.0° | 180.0° |
| N | C5 | C7 | H14 | 60.0° | 60.0° |
| N | C5 | C4 | H15 | 69.1° | 63.1° |
| N | C5 | C4 | H16 | 170.8° | 176.8° |
| C8 | C5 | C4 | C7 | 119.7° | 120.1° |
| C8 | C5 | C4 | O3 | 168.9° | 176.8° |
| C8 | C5 | N | H7 | 39.4° | 54.8° |
| C5 | C8 | H9 | H10 | 120.0° | 120.1° |
| C5 | C8 | H9 | H11 | 120.0° | 120.0° |
| C5 | C8 | H10 | H11 | 120.0° | 120.0° |
| C8 | C5 | C7 | H12 | 60.8° | 179.9° |
| C8 | C5 | C7 | H13 | 59.1° | 59.9° |
| C8 | C5 | C7 | H14 | 179.1° | 60.1° |
| C8 | C5 | C4 | H15 | 48.9° | 56.9° |
| C8 | C5 | C4 | H16 | 71.2° | 63.2° |
| C6 | C3 | C2 | O3 | 125.6° | 119.8° |
| C6 | C3 | C2 | H4 | 117.1° | 120.2° |
| C6 | C3 | O3 | H4 | 120.2° | 120.0° |
| C6 | C3 | O3 | C4 | 54.2° | 58.6° |
| C6 | C3 | C2 | C1 | 154.7° | 175.2° |
| C6 | C3 | C2 | H2 | 85.0° | 55.2° |
| C6 | C3 | C2 | H3 | 34.4° | 64.7° |
| C3 | C6 | H5 | H6 | 119.6° | 120.1° |
| C3 | C6 | N | H7 | 87.3° | 65.1° |
| C5 | C4 | O3 | C3 | 60.5° | 58.6° |
| C5 | C4 | O3 | H15 | 120.0° | 119.9° |
| C5 | C4 | O3 | H16 | 120.0° | 120.0° |
| C4 | C5 | N | H7 | 79.5° | 65.2° |
| C4 | C5 | C8 | H9 | 60.9° | 179.8° |
| C4 | C5 | C8 | H10 | 59.1° | 60.1° |
| C4 | C5 | C8 | H11 | 179.1° | 59.8° |
| C4 | C5 | C7 | H12 | 58.7° | 59.8° |
| C4 | C5 | C7 | H13 | 178.7° | 60.2° |
| C4 | C5 | C7 | H14 | 61.3° | 179.8° |
| C5 | C4 | H15 | H16 | 120.2° | 120.1° |
| C7 | C5 | C4 | O3 | 71.4° | 63.2° |
| C7 | C5 | N | H7 | 159.4° | 174.9° |
| C7 | C5 | C8 | H9 | 58.8° | 60.2° |
| C7 | C5 | C8 | H10 | 178.8° | 59.9° |
| C7 | C5 | C8 | H11 | 61.2° | 179.9° |
| C5 | C7 | H12 | H13 | 120.0° | 120.0° |
| C5 | C7 | H12 | H14 | 120.0° | 120.0° |
| C5 | C7 | H13 | H14 | 120.0° | 120.0° |
| C7 | C5 | C4 | H15 | 168.6° | 177.0° |
| C7 | C5 | C4 | H16 | 48.5° | 56.8° |
| C2 | C3 | O3 | H4 | 116.5° | 120.0° |
| C2 | C3 | O3 | C4 | 177.4° | 178.6° |
| C3 | C2 | C1 | O1 | 5.0° | 0.0° |
| C3 | C2 | C1 | H2 | 120.3° | 120.0° |
| C3 | C2 | C1 | H3 | 120.3° | 120.1° |
| C3 | C2 | C1 | O2 | 174.3° | 179.7° |
| C3 | C2 | H2 | H3 | 119.1° | 120.0° |
| C2 | C3 | C6 | H5 | 38.9° | 63.3° |
| C2 | C3 | C6 | H6 | 80.9° | 56.8° |
| O3 | C3 | C2 | C1 | 79.7° | 65.0° |
| O3 | C3 | C2 | H2 | 40.6° | 175.0° |
| O3 | C3 | C2 | H3 | 160.0° | 55.1° |
| O3 | C3 | C6 | H5 | 83.0° | 176.7° |
| O3 | C3 | C6 | H6 | 157.2° | 63.1° |
| C3 | O3 | C4 | H15 | 59.5° | 61.3° |
| C3 | O3 | C4 | H16 | 179.6° | 178.6° |
| C4 | O3 | C3 | H4 | 66.1° | 61.4° |
| O3 | C4 | H15 | H16 | 120.1° | 120.1° |
| O1 | C1 | C2 | O2 | 179.3° | 179.7° |
| O1 | C1 | O2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 115.3° | 120.0° |
| O1 | C1 | C2 | H3 | 125.3° | 120.0° |
| C2 | C1 | O2 | H1 | 179.3° | 179.7° |
| C1 | C2 | H2 | H3 | 119.1° | 120.0° |
| C1 | C2 | C3 | H4 | 37.6° | 55.0° |
| O2 | C1 | C2 | H2 | 65.4° | 60.3° |
| O2 | C1 | C2 | H3 | 54.0° | 59.7° |
| H2 | C2 | C3 | H4 | 157.9° | 65.0° |
| H3 | C2 | C3 | H4 | 82.7° | 175.0° |
| H4 | C3 | C6 | H5 | 156.1° | 56.8° |
| H4 | C3 | C6 | H6 | 36.3° | 176.9° |
| H5 | C6 | N | H7 | 152.6° | 54.8° |
| H6 | C6 | N | H7 | 32.8° | 174.9° |
| H9 | C8 | H10 | H11 | 120.0° | 119.9° |
| H12 | C7 | H13 | H14 | 120.0° | 120.0° |
