EBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | C1 | sing | 2.09Å | 2.09Å | |
| N | C7 | sing | 1.35Å | 1.33Å | |
| N | C8 | sing | 1.46Å | 1.45Å | |
| O | C7 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | doub | 1.40Å | 1.49Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | C1 | C2 | 121.5° | 120.1° |
| I | C1 | C6 | 119.6° | 120.1° |
| C7 | N | C8 | 122.6° | 120.0° |
| N | C7 | O | 121.5° | 120.0° |
| N | C7 | C2 | 119.3° | 120.0° |
| C7 | N | HN | 118.7° | 120.0° |
| N | C8 | C9 | 110.1° | 109.5° |
| N | C8 | C10 | 109.9° | 109.5° |
| C8 | N | HN | 118.7° | 120.0° |
| N | C8 | H8 | 109.3° | 109.4° |
| O | C7 | C2 | 119.2° | 120.0° |
| C2 | C1 | C6 | 119.0° | 119.9° |
| C1 | C2 | C3 | 118.4° | 119.7° |
| C1 | C2 | C7 | 121.3° | 120.1° |
| C1 | C6 | C5 | 120.2° | 120.1° |
| C1 | C6 | H6 | 119.9° | 119.9° |
| C3 | C2 | C7 | 120.3° | 120.2° |
| C2 | C3 | C4 | 120.3° | 119.8° |
| C2 | C3 | H3 | 119.9° | 120.1° |
| C3 | C4 | C5 | 121.2° | 120.2° |
| C4 | C3 | H3 | 119.8° | 120.1° |
| C3 | C4 | H4 | 119.4° | 119.9° |
| C4 | C5 | C6 | 120.9° | 120.3° |
| C5 | C4 | H4 | 119.4° | 119.9° |
| C4 | C5 | H5 | 119.5° | 119.9° |
| C6 | C5 | H5 | 119.6° | 119.8° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C9 | C8 | C10 | 111.1° | 109.5° |
| C9 | C8 | H8 | 108.1° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.5° | 109.4° |
| C8 | C9 | H9B | 109.5° | 109.5° |
| C10 | C8 | H8 | 108.3° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C8 | C10 | H10B | 109.4° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.4° | 109.4° |
| H10A | C10 | H10B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | C1 | C2 | C6 | 180.0° | 179.8° |
| I | C1 | C2 | C3 | 179.9° | 180.0° |
| I | C1 | C2 | C7 | 0.1° | 0.0° |
| I | C1 | C6 | C5 | 180.0° | 179.8° |
| I | C1 | C6 | H6 | 0.0° | 0.1° |
| C7 | N | C8 | HN | 180.0° | 179.8° |
| N | C7 | O | C2 | 179.2° | 180.0° |
| N | C7 | C2 | C1 | 166.3° | 180.0° |
| N | C7 | C2 | C3 | 13.9° | 0.0° |
| C7 | N | C8 | C9 | 106.9° | 155.0° |
| C7 | N | C8 | C10 | 130.5° | 85.0° |
| C7 | N | C8 | H8 | 11.7° | 35.0° |
| C8 | N | C7 | O | 59.0° | 0.0° |
| C8 | N | C7 | C2 | 121.8° | 180.0° |
| N | C8 | C9 | C10 | 121.9° | 120.0° |
| N | C8 | C9 | H8 | 119.4° | 120.0° |
| N | C8 | C10 | H8 | 119.4° | 119.9° |
| N | C8 | C9 | H9 | 180.0° | 60.0° |
| N | C8 | C9 | H9A | 60.0° | 180.0° |
| N | C8 | C9 | H9B | 60.0° | 60.0° |
| N | C8 | C10 | H10 | 180.0° | 60.0° |
| N | C8 | C10 | H10A | 60.0° | 60.0° |
| N | C8 | C10 | H10B | 60.0° | 180.0° |
| O | C7 | C2 | C1 | 14.4° | 0.0° |
| O | C7 | C2 | C3 | 165.4° | 180.0° |
| O | C7 | N | HN | 121.1° | 179.8° |
| C1 | C2 | C3 | C7 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H6 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | C7 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.9° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C7 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C7 | N | HN | 58.2° | 0.3° |
| C7 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C6 | C5 | C4 | H4 | 180.0° | 179.7° |
| C9 | C8 | C10 | H8 | 118.6° | 120.1° |
| C9 | C8 | N | HN | 73.1° | 24.8° |
| C8 | C9 | H9 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9B | 120.0° | 120.0° |
| C8 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 58.0° | 60.0° |
| C9 | C8 | C10 | H10A | 62.0° | 180.0° |
| C9 | C8 | C10 | H10B | 177.9° | 60.0° |
| C10 | C8 | N | HN | 49.5° | 95.3° |
| C10 | C8 | C9 | H9 | 58.1° | 60.0° |
| C10 | C8 | C9 | H9A | 178.1° | 60.0° |
| C10 | C8 | C9 | H9B | 61.9° | 180.0° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10B | 120.0° | 120.0° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| HN | N | C8 | H8 | 168.3° | 144.8° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H8 | C8 | C9 | H9 | 60.6° | 180.0° |
| H8 | C8 | C9 | H9A | 59.4° | 60.0° |
| H8 | C8 | C9 | H9B | 179.4° | 60.0° |
| H8 | C8 | C10 | H10 | 60.6° | 180.0° |
| H8 | C8 | C10 | H10A | 179.4° | 60.0° |
| H8 | C8 | C10 | H10B | 59.4° | 60.1° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
