EBC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | N6 | sing | 1.47Å | 1.45Å | |
| C4 | N3 | sing | 1.47Å | 1.45Å | |
| N6 | C7 | sing | 1.35Å | 1.33Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| N3 | C2 | sing | 1.35Å | 1.33Å | |
| C7 | O9 | doub | 1.21Å | 1.22Å | |
| O10 | C2 | doub | 1.21Å | 1.22Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | I2 | sing | 2.16Å | 1.07Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | I | sing | 2.16Å | 1.07Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | N6 | 112.0° | 109.5° |
| C5 | C4 | N3 | 112.0° | 109.5° |
| C5 | C4 | H5 | 108.8° | 109.5° |
| C5 | C4 | H6 | 108.8° | 109.5° |
| C4 | C5 | H7 | 108.8° | 109.5° |
| C4 | C5 | H8 | 108.8° | 109.5° |
| C5 | N6 | C7 | 121.9° | 120.0° |
| N6 | C5 | H7 | 108.8° | 109.5° |
| N6 | C5 | H8 | 108.8° | 109.5° |
| C5 | N6 | H9 | 119.0° | 120.0° |
| C4 | N3 | C2 | 123.5° | 120.0° |
| C4 | N3 | H4 | 118.3° | 120.0° |
| N3 | C4 | H5 | 108.9° | 109.5° |
| N3 | C4 | H6 | 108.9° | 109.4° |
| N6 | C7 | C8 | 116.1° | 120.0° |
| N6 | C7 | O9 | 122.4° | 120.0° |
| C7 | N6 | H9 | 119.0° | 120.0° |
| C8 | C7 | O9 | 121.5° | 120.1° |
| C7 | C8 | H10 | 109.3° | 109.5° |
| C7 | C8 | I | 110.3° | 109.4° |
| C7 | C8 | H12 | 109.3° | 109.5° |
| N3 | C2 | O10 | 123.4° | 120.0° |
| N3 | C2 | C1 | 115.0° | 120.0° |
| C2 | N3 | H4 | 118.3° | 120.0° |
| O10 | C2 | C1 | 121.6° | 120.1° |
| C2 | C1 | H1 | 109.3° | 109.5° |
| C2 | C1 | I2 | 110.2° | 109.4° |
| C2 | C1 | H3 | 109.3° | 109.5° |
| H1 | C1 | I2 | 109.3° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| I2 | C1 | H3 | 109.3° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| H10 | C8 | I | 109.3° | 109.5° |
| H10 | C8 | H12 | 109.5° | 109.6° |
| I | C8 | H12 | 109.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | N6 | H7 | 120.4° | 120.0° |
| C4 | C5 | N6 | H8 | 120.4° | 120.0° |
| C5 | C4 | N3 | H5 | 120.4° | 120.1° |
| C5 | C4 | N3 | H6 | 120.4° | 120.0° |
| C4 | C5 | N6 | C7 | 103.1° | 180.0° |
| C5 | C4 | N3 | C2 | 109.2° | 180.0° |
| C5 | C4 | N3 | H4 | 70.8° | 0.0° |
| C5 | C4 | H5 | H6 | 118.8° | 120.0° |
| C4 | C5 | H7 | H8 | 118.8° | 120.0° |
| C4 | C5 | N6 | H9 | 76.9° | 0.1° |
| N6 | C5 | C4 | N3 | 70.4° | 180.0° |
| C5 | N6 | C7 | H9 | 180.0° | 179.9° |
| C5 | N6 | C7 | C8 | 110.9° | 180.0° |
| C5 | N6 | C7 | O9 | 69.1° | 0.1° |
| N6 | C5 | C4 | H5 | 50.0° | 60.0° |
| N6 | C5 | C4 | H6 | 169.2° | 60.0° |
| N6 | C5 | H7 | H8 | 118.8° | 120.0° |
| C4 | N3 | C2 | H4 | 180.0° | 180.0° |
| C4 | N3 | C2 | O10 | 7.7° | 0.0° |
| C4 | N3 | C2 | C1 | 172.6° | 179.7° |
| N3 | C4 | H5 | H6 | 118.9° | 119.9° |
| N3 | C4 | C5 | H7 | 50.0° | 60.0° |
| N3 | C4 | C5 | H8 | 169.3° | 60.0° |
| N6 | C7 | C8 | O9 | 179.9° | 179.9° |
| C7 | N6 | C5 | H7 | 17.3° | 60.0° |
| C7 | N6 | C5 | H8 | 136.5° | 59.9° |
| N6 | C7 | C8 | H10 | 1.4° | 60.0° |
| N6 | C7 | C8 | I | 121.5° | 180.0° |
| N6 | C7 | C8 | H12 | 118.4° | 60.1° |
| C8 | C7 | N6 | H9 | 69.0° | 0.1° |
| C7 | C8 | H10 | I | 120.7° | 120.0° |
| C7 | C8 | H10 | H12 | 119.6° | 120.1° |
| C7 | C8 | I | H12 | 120.1° | 119.9° |
| N3 | C2 | O10 | C1 | 179.7° | 179.8° |
| N3 | C2 | C1 | H1 | 1.7° | 60.3° |
| N3 | C2 | C1 | I2 | 121.8° | 179.7° |
| N3 | C2 | C1 | H3 | 118.1° | 59.8° |
| C2 | N3 | C4 | H5 | 11.2° | 59.9° |
| C2 | N3 | C4 | H6 | 130.4° | 60.0° |
| O9 | C7 | N6 | H9 | 110.9° | 180.0° |
| O9 | C7 | C8 | H10 | 178.6° | 119.9° |
| O9 | C7 | C8 | I | 58.5° | 0.1° |
| O9 | C7 | C8 | H12 | 61.6° | 120.0° |
| O10 | C2 | C1 | H1 | 178.6° | 120.0° |
| O10 | C2 | C1 | I2 | 58.5° | 0.1° |
| O10 | C2 | C1 | H3 | 61.6° | 119.9° |
| O10 | C2 | N3 | H4 | 172.3° | 180.0° |
| C2 | C1 | H1 | I2 | 120.7° | 120.0° |
| C2 | C1 | H1 | H3 | 119.7° | 120.1° |
| C2 | C1 | I2 | H3 | 120.1° | 119.9° |
| C1 | C2 | N3 | H4 | 7.4° | 0.2° |
| H1 | C1 | I2 | H3 | 119.8° | 120.0° |
| H4 | N3 | C4 | H5 | 168.8° | 120.0° |
| H4 | N3 | C4 | H6 | 49.6° | 120.1° |
| H5 | C4 | C5 | H7 | 170.4° | 180.0° |
| H5 | C4 | C5 | H8 | 70.4° | 60.0° |
| H6 | C4 | C5 | H7 | 70.4° | 60.0° |
| H6 | C4 | C5 | H8 | 48.9° | 180.0° |
| H7 | C5 | N6 | H9 | 162.7° | 120.1° |
| H8 | C5 | N6 | H9 | 43.5° | 120.0° |
| H10 | C8 | I | H12 | 119.8° | 120.1° |
