DEH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | O4 | sing | 1.36Å | 1.39Å | |
| C5 | C8 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | O6 | sing | 1.36Å | 1.34Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C1 | doub | 1.40Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.60Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | N12 | sing | 1.47Å | 1.49Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| N12 | C14 | sing | 1.34Å | 1.42Å | Aromatic |
| N12 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C1 | sing | 1.48Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.35Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.42Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.36Å | 1.36Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | O22 | sing | 1.36Å | 1.34Å | |
| C21 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| O22 | C23 | sing | 1.43Å | 1.43Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C19 | O20 | sing | 1.36Å | 1.38Å | |
| C19 | C18 | sing | 1.41Å | 1.35Å | Aromatic |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C18 | C13 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O6 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 120.7° | 119.7° |
| C3 | C2 | H2 | 119.6° | 120.2° |
| C2 | C3 | C5 | 119.7° | 120.1° |
| C2 | C3 | O4 | 120.7° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.1° |
| C2 | C1 | C9 | 120.5° | 120.1° |
| C2 | C1 | C14 | 119.6° | 121.1° |
| C5 | C3 | O4 | 119.6° | 120.0° |
| C3 | C5 | C8 | 119.9° | 120.1° |
| C3 | C5 | O6 | 119.2° | 119.9° |
| C3 | O4 | HO4 | 109.5° | 114.0° |
| C8 | C5 | O6 | 120.9° | 119.9° |
| C5 | C8 | C9 | 119.4° | 120.0° |
| C5 | C8 | H8 | 120.3° | 120.0° |
| C5 | O6 | C7 | 120.1° | 117.0° |
| C9 | C8 | H8 | 120.3° | 120.0° |
| C8 | C9 | C10 | 121.0° | 120.9° |
| C8 | C9 | C1 | 119.8° | 120.1° |
| C10 | C9 | C1 | 119.2° | 119.0° |
| C9 | C10 | C11 | 112.5° | 109.8° |
| C9 | C10 | H10 | 108.5° | 109.4° |
| C9 | C10 | H10A | 107.8° | 109.5° |
| C9 | C1 | C14 | 119.9° | 118.8° |
| C11 | C10 | H10 | 108.5° | 109.4° |
| C11 | C10 | H10A | 107.8° | 109.5° |
| C10 | C11 | N12 | 109.7° | 111.2° |
| C10 | C11 | H11 | 109.4° | 109.2° |
| C10 | C11 | H11A | 109.4° | 109.1° |
| H10 | C10 | H10A | 111.9° | 109.4° |
| N12 | C11 | H11 | 109.4° | 109.2° |
| N12 | C11 | H11A | 109.3° | 109.1° |
| C11 | N12 | C14 | 120.1° | 120.4° |
| C11 | N12 | C13 | 119.5° | 117.9° |
| H11 | C11 | H11A | 109.6° | 109.0° |
| C14 | N12 | C13 | 120.4° | 121.7° |
| N12 | C14 | C16 | 120.1° | 121.6° |
| N12 | C14 | C1 | 120.6° | 119.6° |
| N12 | C13 | C18 | 119.1° | 120.9° |
| N12 | C13 | H13 | 120.4° | 119.5° |
| C16 | C14 | C1 | 118.2° | 118.8° |
| C14 | C16 | C17 | 120.0° | 118.9° |
| C14 | C16 | H16 | 120.0° | 120.5° |
| C17 | C16 | H16 | 120.0° | 120.5° |
| C16 | C17 | C25 | 119.6° | 122.2° |
| C16 | C17 | C18 | 120.1° | 118.0° |
| C25 | C17 | C18 | 120.3° | 119.8° |
| C17 | C25 | C24 | 119.0° | 119.8° |
| C17 | C25 | H25 | 120.5° | 120.1° |
| C17 | C18 | C19 | 120.5° | 119.3° |
| C17 | C18 | C13 | 120.2° | 118.8° |
| C24 | C25 | H25 | 120.5° | 120.1° |
| C25 | C24 | C21 | 120.1° | 121.0° |
| C25 | C24 | H24 | 119.9° | 119.4° |
| C21 | C24 | H24 | 119.9° | 119.5° |
| C24 | C21 | O22 | 120.2° | 119.6° |
| C24 | C21 | C19 | 120.2° | 120.8° |
| O22 | C21 | C19 | 119.6° | 119.6° |
| C21 | O22 | C23 | 119.3° | 117.1° |
| C21 | C19 | O20 | 120.0° | 120.3° |
| C21 | C19 | C18 | 119.7° | 119.4° |
| O22 | C23 | H23 | 109.5° | 109.5° |
| O22 | C23 | H23A | 109.5° | 109.5° |
| O22 | C23 | H23B | 109.4° | 109.5° |
| H23 | C23 | H23A | 109.4° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.4° |
| O20 | C19 | C18 | 120.2° | 120.3° |
| C19 | O20 | HO20 | 109.5° | 114.0° |
| C19 | C18 | C13 | 119.3° | 121.9° |
| C18 | C13 | H13 | 120.4° | 119.5° |
| O6 | C7 | H7 | 109.5° | 109.5° |
| O6 | C7 | H7A | 109.5° | 109.4° |
| O6 | C7 | H7B | 109.4° | 109.4° |
| H7 | C7 | H7A | 109.4° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C2 | C3 | C5 | O4 | 179.6° | 180.0° |
| C2 | C3 | C5 | C8 | 0.3° | 0.4° |
| C2 | C3 | C5 | O6 | 180.0° | 179.7° |
| C3 | C2 | C1 | C9 | 0.5° | 0.7° |
| C3 | C2 | C1 | C14 | 179.5° | 179.9° |
| C2 | C3 | O4 | HO4 | 172.0° | 90.0° |
| C1 | C2 | C3 | C5 | 0.4° | 0.1° |
| C1 | C2 | C3 | O4 | 179.9° | 179.9° |
| C2 | C1 | C9 | C8 | 0.4° | 0.8° |
| C2 | C1 | C9 | C10 | 179.7° | 178.8° |
| C2 | C1 | C9 | C14 | 179.0° | 179.2° |
| C2 | C1 | C14 | N12 | 154.4° | 164.3° |
| C2 | C1 | C14 | C16 | 13.4° | 17.2° |
| H2 | C2 | C3 | C5 | 179.6° | 179.8° |
| H2 | C2 | C3 | O4 | 0.1° | 0.1° |
| H2 | C2 | C1 | C9 | 179.5° | 179.5° |
| H2 | C2 | C1 | C14 | 0.5° | 0.3° |
| C3 | C5 | C8 | O6 | 179.7° | 179.9° |
| C3 | C5 | C8 | C9 | 0.2° | 0.3° |
| C3 | C5 | C8 | H8 | 179.8° | 179.7° |
| C3 | C5 | O6 | C7 | 157.4° | 180.0° |
| C5 | C3 | O4 | HO4 | 8.3° | 90.0° |
| O4 | C3 | C5 | C8 | 179.9° | 179.6° |
| O4 | C3 | C5 | O6 | 0.4° | 0.3° |
| C5 | C8 | C9 | H8 | 180.0° | 180.0° |
| C5 | C8 | C9 | C10 | 179.9° | 179.2° |
| C5 | C8 | C9 | C1 | 0.2° | 0.4° |
| C8 | C5 | O6 | C7 | 22.9° | 0.1° |
| O6 | C5 | C8 | C9 | 179.9° | 179.8° |
| O6 | C5 | C8 | H8 | 0.1° | 0.2° |
| C5 | O6 | C7 | H7 | 55.3° | 180.0° |
| C5 | O6 | C7 | H7A | 64.6° | 60.0° |
| C5 | O6 | C7 | H7B | 175.4° | 60.0° |
| C8 | C9 | C10 | C1 | 179.9° | 179.6° |
| C8 | C9 | C10 | C11 | 145.1° | 146.4° |
| C8 | C9 | C10 | H10 | 25.1° | 93.6° |
| C8 | C9 | C10 | H10A | 96.2° | 26.2° |
| C8 | C9 | C1 | C14 | 179.4° | 179.9° |
| H8 | C8 | C9 | C10 | 0.2° | 0.7° |
| H8 | C8 | C9 | C1 | 179.8° | 179.7° |
| C9 | C10 | C11 | H10 | 120.0° | 120.1° |
| C9 | C10 | C11 | H10A | 118.7° | 120.2° |
| C9 | C10 | H10 | H10A | 118.7° | 119.9° |
| C9 | C10 | C11 | N12 | 44.5° | 51.9° |
| C9 | C10 | C11 | H11 | 75.5° | 172.4° |
| C9 | C10 | C11 | H11A | 164.4° | 68.5° |
| C10 | C9 | C1 | C14 | 0.7° | 0.5° |
| C1 | C9 | C10 | C11 | 34.8° | 34.0° |
| C1 | C9 | C10 | H10 | 154.8° | 86.0° |
| C1 | C9 | C10 | H10A | 83.9° | 154.2° |
| C9 | C1 | C14 | N12 | 26.6° | 16.5° |
| C9 | C1 | C14 | C16 | 165.5° | 162.0° |
| C11 | C10 | H10 | H10A | 118.8° | 119.9° |
| C10 | C11 | N12 | H11 | 120.0° | 120.5° |
| C10 | C11 | N12 | H11A | 120.0° | 120.4° |
| C10 | C11 | H11 | H11A | 120.0° | 119.2° |
| C10 | C11 | N12 | C14 | 22.4° | 39.3° |
| C10 | C11 | N12 | C13 | 158.5° | 141.0° |
| H10 | C10 | C11 | N12 | 164.5° | 68.1° |
| H10 | C10 | C11 | H11 | 44.5° | 52.4° |
| H10 | C10 | C11 | H11A | 75.6° | 171.5° |
| H10A | C10 | C11 | N12 | 74.2° | 172.1° |
| H10A | C10 | C11 | H11 | 165.8° | 67.4° |
| H10A | C10 | C11 | H11A | 45.7° | 51.7° |
| N12 | C11 | H11 | H11A | 119.9° | 119.1° |
| C11 | N12 | C14 | C13 | 179.1° | 179.7° |
| C11 | N12 | C14 | C16 | 179.8° | 177.1° |
| C11 | N12 | C14 | C1 | 12.6° | 4.5° |
| C11 | N12 | C13 | C18 | 180.0° | 178.2° |
| C11 | N12 | C13 | H13 | 0.0° | 1.8° |
| H11 | C11 | N12 | C14 | 97.6° | 159.8° |
| H11 | C11 | N12 | C13 | 81.5° | 20.5° |
| H11A | C11 | N12 | C14 | 142.4° | 81.1° |
| H11A | C11 | N12 | C13 | 38.6° | 98.6° |
| N12 | C14 | C16 | C1 | 167.9° | 178.4° |
| N12 | C14 | C16 | C17 | 0.7° | 1.7° |
| N12 | C14 | C16 | H16 | 179.3° | 178.2° |
| C14 | N12 | C13 | C18 | 0.9° | 1.5° |
| C14 | N12 | C13 | H13 | 179.1° | 178.5° |
| C13 | N12 | C14 | C16 | 1.1° | 2.6° |
| C13 | N12 | C14 | C1 | 166.5° | 175.8° |
| N12 | C13 | C18 | C17 | 0.4° | 0.5° |
| N12 | C13 | C18 | C19 | 179.9° | 179.9° |
| N12 | C13 | C18 | H13 | 180.0° | 180.0° |
| C14 | C16 | C17 | H16 | 180.0° | 179.9° |
| C14 | C16 | C17 | C25 | 179.5° | 179.8° |
| C14 | C16 | C17 | C18 | 0.2° | 0.2° |
| C1 | C14 | C16 | C17 | 167.2° | 176.7° |
| C1 | C14 | C16 | H16 | 12.8° | 3.4° |
| C16 | C17 | C25 | C18 | 179.7° | 180.0° |
| C16 | C17 | C25 | C24 | 179.8° | 179.4° |
| C16 | C17 | C25 | H25 | 0.2° | 0.7° |
| C16 | C17 | C18 | C19 | 179.7° | 179.1° |
| C16 | C17 | C18 | C13 | 0.0° | 1.3° |
| H16 | C16 | C17 | C25 | 0.5° | 0.1° |
| H16 | C16 | C17 | C18 | 179.9° | 179.9° |
| C17 | C25 | C24 | H25 | 180.0° | 180.0° |
| C17 | C25 | C24 | C21 | 0.1° | 0.1° |
| C17 | C25 | C24 | H24 | 179.9° | 180.0° |
| C25 | C17 | C18 | C19 | 0.1° | 0.9° |
| C25 | C17 | C18 | C13 | 179.7° | 178.8° |
| C18 | C17 | C25 | C24 | 0.2° | 0.6° |
| C18 | C17 | C25 | H25 | 179.9° | 179.4° |
| C17 | C18 | C19 | C21 | 0.1° | 0.6° |
| C17 | C18 | C19 | O20 | 179.8° | 179.4° |
| C17 | C18 | C19 | C13 | 179.7° | 179.6° |
| C17 | C18 | C13 | H13 | 179.6° | 179.6° |
| C25 | C24 | C21 | H24 | 180.0° | 179.9° |
| C25 | C24 | C21 | O22 | 180.0° | 179.8° |
| C25 | C24 | C21 | C19 | 0.0° | 0.2° |
| H25 | C25 | C24 | C21 | 179.9° | 179.9° |
| H25 | C25 | C24 | H24 | 0.1° | 0.0° |
| C24 | C21 | O22 | C19 | 180.0° | 180.0° |
| C24 | C21 | O22 | C23 | 2.0° | 0.0° |
| C24 | C21 | C19 | O20 | 179.7° | 179.9° |
| C24 | C21 | C19 | C18 | 0.1° | 0.1° |
| H24 | C24 | C21 | O22 | 0.0° | 0.2° |
| H24 | C24 | C21 | C19 | 180.0° | 179.8° |
| C21 | O22 | C23 | H23 | 0.0° | 179.9° |
| C21 | O22 | C23 | H23A | 119.9° | 60.0° |
| C21 | O22 | C23 | H23B | 120.1° | 59.9° |
| O22 | C21 | C19 | O20 | 0.2° | 0.1° |
| O22 | C21 | C19 | C18 | 179.9° | 179.9° |
| C19 | C21 | O22 | C23 | 178.0° | 180.0° |
| C21 | C19 | O20 | C18 | 179.9° | 180.0° |
| C21 | C19 | O20 | HO20 | 7.6° | 90.0° |
| C21 | C19 | C18 | C13 | 179.8° | 179.0° |
| O22 | C23 | H23 | H23A | 120.0° | 120.0° |
| O22 | C23 | H23 | H23B | 120.0° | 120.0° |
| O22 | C23 | H23A | H23B | 120.0° | 119.9° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| O20 | C19 | C18 | C13 | 0.0° | 1.0° |
| C18 | C19 | O20 | HO20 | 172.5° | 90.0° |
| C19 | C18 | C13 | H13 | 0.1° | 0.1° |
| O6 | C7 | H7 | H7A | 120.0° | 120.0° |
| O6 | C7 | H7 | H7B | 120.0° | 120.0° |
| O6 | C7 | H7A | H7B | 120.0° | 119.9° |
| H7 | C7 | H7A | H7B | 120.0° | 120.1° |
