EHO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.41Å | |
| C6 | N1 | sing | 1.39Å | 1.41Å | |
| C6 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C13 | sing | 1.47Å | 1.50Å | |
| C13 | O2 | doub | 1.22Å | 1.24Å | |
| C13 | O1 | sing | 1.35Å | 1.24Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.4° | 120.1° |
| C9 | C10 | C11 | 119.8° | 120.1° |
| C10 | C9 | H4 | 119.8° | 119.9° |
| C9 | C10 | H5 | 120.1° | 120.0° |
| C9 | C8 | C7 | 120.2° | 119.9° |
| C9 | C8 | H3 | 119.9° | 120.1° |
| C8 | C9 | H4 | 119.8° | 119.9° |
| C10 | C11 | C12 | 120.5° | 120.1° |
| C10 | C11 | H2 | 119.8° | 119.9° |
| C11 | C10 | H5 | 120.1° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.4° |
| C2 | C1 | C6 | 121.2° | 120.1° |
| C2 | C1 | H9 | 119.4° | 120.0° |
| C1 | C2 | H10 | 119.9° | 119.8° |
| C2 | C3 | C4 | 119.8° | 120.4° |
| C2 | C3 | H8 | 120.1° | 119.8° |
| C3 | C2 | H10 | 119.9° | 119.8° |
| C8 | C7 | C12 | 119.0° | 119.9° |
| C8 | C7 | N1 | 120.9° | 120.1° |
| C7 | C8 | H3 | 119.9° | 120.0° |
| C1 | C6 | N1 | 121.4° | 120.2° |
| C1 | C6 | C5 | 118.3° | 119.6° |
| C6 | C1 | H9 | 119.4° | 120.0° |
| C3 | C4 | C5 | 121.6° | 119.9° |
| C3 | C4 | H1 | 119.2° | 120.0° |
| C4 | C3 | H8 | 120.1° | 119.8° |
| C11 | C12 | C7 | 120.2° | 119.9° |
| C12 | C11 | H2 | 119.8° | 120.0° |
| C11 | C12 | H6 | 119.9° | 120.0° |
| C12 | C7 | N1 | 120.1° | 120.0° |
| C7 | C12 | H6 | 119.9° | 120.1° |
| C7 | N1 | C6 | 128.2° | 120.0° |
| C7 | N1 | H7 | 115.9° | 120.0° |
| N1 | C6 | C5 | 120.3° | 120.2° |
| C6 | N1 | H7 | 115.9° | 120.0° |
| C6 | C5 | C4 | 118.8° | 119.6° |
| C6 | C5 | C13 | 122.6° | 120.2° |
| C4 | C5 | C13 | 118.6° | 120.2° |
| C5 | C4 | H1 | 119.2° | 120.0° |
| C5 | C13 | O2 | 117.4° | 120.0° |
| C5 | C13 | O1 | 118.1° | 120.0° |
| O2 | C13 | O1 | 124.5° | 120.0° |
| C13 | O1 | H11 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H4 | 180.0° | 179.5° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.9° | 0.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H2 | 179.9° | 179.7° |
| C10 | C9 | C8 | H3 | 179.1° | 179.7° |
| C8 | C9 | C10 | C11 | 0.3° | 0.5° |
| C9 | C8 | C7 | H3 | 180.0° | 179.6° |
| C9 | C8 | C7 | C12 | 1.2° | 0.4° |
| C9 | C8 | C7 | N1 | 179.8° | 179.5° |
| C8 | C9 | C10 | H5 | 179.8° | 179.5° |
| C10 | C11 | C12 | H2 | 180.0° | 179.7° |
| C10 | C11 | C12 | C7 | 0.5° | 0.3° |
| C11 | C10 | C9 | H4 | 179.7° | 180.0° |
| C10 | C11 | C12 | H6 | 179.5° | 179.7° |
| C1 | C2 | C3 | H10 | 180.0° | 179.2° |
| C2 | C1 | C6 | H9 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 0.2° | 0.6° |
| C2 | C1 | C6 | N1 | 179.1° | 179.4° |
| C2 | C1 | C6 | C5 | 1.0° | 0.5° |
| C1 | C2 | C3 | H8 | 179.8° | 179.5° |
| C3 | C2 | C1 | C6 | 0.7° | 0.8° |
| C2 | C3 | C4 | H8 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | H1 | 179.1° | 179.7° |
| C3 | C2 | C1 | H9 | 179.3° | 179.7° |
| C8 | C7 | C12 | C11 | 1.0° | 0.0° |
| C8 | C7 | C12 | N1 | 178.6° | 180.0° |
| C8 | C7 | N1 | C6 | 38.2° | 2.1° |
| C7 | C8 | C9 | H4 | 179.1° | 179.8° |
| C8 | C7 | C12 | H6 | 178.9° | 180.0° |
| C8 | C7 | N1 | H7 | 141.8° | 178.0° |
| C1 | C6 | N1 | C7 | 24.7° | 98.7° |
| C1 | C6 | N1 | C5 | 178.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | C13 | 179.3° | 180.0° |
| C1 | C6 | N1 | H7 | 155.3° | 81.3° |
| C6 | C1 | C2 | H10 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C13 | 179.8° | 179.8° |
| C4 | C3 | C2 | H10 | 179.8° | 179.8° |
| C11 | C12 | C7 | H6 | 180.0° | 180.0° |
| C11 | C12 | C7 | N1 | 179.7° | 180.0° |
| C12 | C11 | C10 | H5 | 179.9° | 180.0° |
| C12 | C7 | N1 | C6 | 140.4° | 177.9° |
| C7 | C12 | C11 | H2 | 179.5° | 180.0° |
| C12 | C7 | C8 | H3 | 178.8° | 180.0° |
| C12 | C7 | N1 | H7 | 39.6° | 2.0° |
| C7 | N1 | C6 | H7 | 180.0° | 179.9° |
| C7 | N1 | C6 | C5 | 157.3° | 81.2° |
| N1 | C7 | C8 | H3 | 0.2° | 0.1° |
| N1 | C7 | C12 | H6 | 0.3° | 0.0° |
| N1 | C6 | C5 | C4 | 178.4° | 179.9° |
| N1 | C6 | C5 | C13 | 1.2° | 0.1° |
| N1 | C6 | C1 | H9 | 0.9° | 0.1° |
| C6 | C5 | C4 | C13 | 179.6° | 180.0° |
| C6 | C5 | C13 | O2 | 35.9° | 5.4° |
| C6 | C5 | C13 | O1 | 146.3° | 174.5° |
| C6 | C5 | C4 | H1 | 179.4° | 180.0° |
| C5 | C6 | N1 | H7 | 22.7° | 98.8° |
| C5 | C6 | C1 | H9 | 179.0° | 180.0° |
| C4 | C5 | C13 | O2 | 144.5° | 174.5° |
| C4 | C5 | C13 | O1 | 33.3° | 5.5° |
| C5 | C4 | C3 | H8 | 179.1° | 180.0° |
| C5 | C13 | O2 | O1 | 177.6° | 180.0° |
| C13 | C5 | C4 | H1 | 0.2° | 0.0° |
| C5 | C13 | O1 | H11 | 177.7° | 180.0° |
| O2 | C13 | O1 | H11 | 0.0° | 0.0° |
| H1 | C4 | C3 | H8 | 0.9° | 0.2° |
| H2 | C11 | C10 | H5 | 0.1° | 0.3° |
| H2 | C11 | C12 | H6 | 0.5° | 0.0° |
| H3 | C8 | C9 | H4 | 0.9° | 0.2° |
| H4 | C9 | C10 | H5 | 0.3° | 0.0° |
| H8 | C3 | C2 | H10 | 0.2° | 0.3° |
| H9 | C1 | C2 | H10 | 0.7° | 0.5° |
