H3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| O | C7 | sing | 1.35Å | 1.36Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.43Å | Aromatic |
| C9 | C11 | sing | 1.49Å | 1.46Å | |
| C8 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C20 | doub | 1.36Å | 1.38Å | Aromatic |
| N4 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.47Å | |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C20 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| N3 | C13 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C1 | N | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C | sing | 1.46Å | 1.45Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O | C7 | 105.0° | 111.0° |
| O | C10 | C9 | 114.2° | 110.0° |
| O | C10 | H3 | 122.9° | 125.0° |
| O | C7 | C6 | 131.8° | 133.4° |
| O | C7 | C8 | 109.7° | 107.7° |
| C10 | C9 | C8 | 103.6° | 106.0° |
| C10 | C9 | C11 | 131.1° | 127.0° |
| C9 | C10 | H3 | 122.9° | 125.0° |
| C6 | C7 | C8 | 118.6° | 118.9° |
| C7 | C6 | C5 | 118.6° | 118.5° |
| C7 | C6 | H2 | 120.7° | 120.8° |
| C7 | C8 | C9 | 107.4° | 105.3° |
| C7 | C8 | N4 | 123.6° | 120.8° |
| C6 | C5 | C4 | 119.0° | 119.6° |
| C6 | C5 | H1 | 120.5° | 120.2° |
| C5 | C6 | H2 | 120.7° | 120.7° |
| C8 | C9 | C11 | 125.2° | 127.0° |
| C9 | C8 | N4 | 128.9° | 133.9° |
| C9 | C11 | C12 | 129.5° | 126.2° |
| C9 | C11 | C20 | 126.0° | 126.2° |
| C8 | N4 | C4 | 117.3° | 121.3° |
| C5 | C4 | N4 | 122.9° | 120.9° |
| C5 | C4 | C2 | 122.1° | 119.5° |
| C4 | C5 | H1 | 120.5° | 120.3° |
| C11 | C12 | N2 | 112.0° | 108.1° |
| C12 | C11 | C20 | 104.0° | 107.6° |
| C11 | C12 | H4 | 124.0° | 125.9° |
| C12 | N2 | N3 | 104.4° | 108.5° |
| N2 | C12 | H4 | 124.0° | 126.0° |
| C11 | C20 | N3 | 107.0° | 107.6° |
| C11 | C20 | H13 | 126.5° | 126.2° |
| N4 | C4 | C2 | 114.9° | 119.6° |
| C4 | C2 | C3 | 129.6° | 126.2° |
| C4 | C2 | C1 | 126.1° | 126.2° |
| N2 | N3 | C20 | 112.6° | 108.2° |
| N2 | N3 | C13 | 120.5° | 125.9° |
| C20 | N3 | C13 | 126.9° | 125.9° |
| N3 | C20 | H13 | 126.5° | 126.2° |
| N3 | C13 | C14 | 113.3° | 109.5° |
| N3 | C13 | H5 | 108.5° | 109.4° |
| N3 | C13 | H6 | 108.5° | 109.5° |
| C3 | C2 | C1 | 104.3° | 107.6° |
| C2 | C3 | N1 | 112.2° | 108.1° |
| C2 | C3 | H11 | 123.9° | 126.0° |
| C2 | C1 | N | 106.9° | 107.6° |
| C2 | C1 | H12 | 126.5° | 126.2° |
| C3 | N1 | N | 103.9° | 108.5° |
| N1 | C3 | H11 | 123.9° | 125.9° |
| C13 | C14 | C15 | 121.4° | 120.0° |
| C13 | C14 | C19 | 120.3° | 120.0° |
| C14 | C13 | H5 | 108.5° | 109.5° |
| C14 | C13 | H6 | 108.5° | 109.5° |
| C1 | N | N1 | 112.7° | 108.2° |
| C1 | N | C | 127.2° | 125.9° |
| N | C1 | H12 | 126.6° | 126.1° |
| N1 | N | C | 120.1° | 125.9° |
| C14 | C15 | C16 | 120.9° | 120.0° |
| C15 | C14 | C19 | 118.1° | 120.0° |
| C14 | C15 | H7 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C16 | C15 | H7 | 119.6° | 120.1° |
| C15 | C16 | H17 | 119.8° | 120.0° |
| C14 | C19 | C18 | 120.7° | 120.0° |
| C14 | C19 | H14 | 119.6° | 120.0° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.5° |
| N | C | H10 | 109.4° | 109.5° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C16 | C17 | H16 | 120.2° | 120.0° |
| C17 | C16 | H17 | 119.8° | 119.9° |
| C19 | C18 | C17 | 120.2° | 120.0° |
| C18 | C19 | H14 | 119.6° | 120.0° |
| C19 | C18 | H15 | 119.9° | 120.0° |
| C17 | C18 | H15 | 119.9° | 120.0° |
| C18 | C17 | H16 | 120.2° | 120.0° |
| H5 | C13 | H6 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C10 | C9 | H3 | 180.0° | 179.9° |
| C10 | O | C7 | C6 | 175.2° | 180.0° |
| C10 | O | C7 | C8 | 2.7° | 0.0° |
| O | C10 | C9 | C8 | 0.9° | 0.0° |
| O | C10 | C9 | C11 | 179.7° | 179.9° |
| C7 | O | C10 | C9 | 1.1° | 0.0° |
| O | C7 | C6 | C8 | 177.7° | 179.9° |
| O | C7 | C6 | C5 | 178.9° | 180.0° |
| O | C7 | C8 | C9 | 3.3° | 0.0° |
| O | C7 | C8 | N4 | 179.7° | 179.7° |
| O | C7 | C6 | H2 | 1.1° | 0.1° |
| C7 | O | C10 | H3 | 179.0° | 180.0° |
| C10 | C9 | C8 | C7 | 2.5° | 0.0° |
| C10 | C9 | C8 | C11 | 179.4° | 179.9° |
| C10 | C9 | C8 | N4 | 178.6° | 179.7° |
| C10 | C9 | C11 | C12 | 30.8° | 129.9° |
| C10 | C9 | C11 | C20 | 158.6° | 50.1° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 174.8° | 180.0° |
| C6 | C7 | C8 | N4 | 1.5° | 0.2° |
| C7 | C6 | C5 | C4 | 0.7° | 0.0° |
| C7 | C6 | C5 | H1 | 179.3° | 179.9° |
| C8 | C7 | C6 | C5 | 1.2° | 0.0° |
| C7 | C8 | C9 | N4 | 176.1° | 179.7° |
| C7 | C8 | C9 | C11 | 178.1° | 180.0° |
| C7 | C8 | N4 | C4 | 1.0° | 0.5° |
| C8 | C7 | C6 | H2 | 178.8° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | N4 | 0.3° | 0.4° |
| C6 | C5 | C4 | C2 | 178.9° | 180.0° |
| C8 | C9 | C11 | C12 | 150.0° | 50.0° |
| C8 | C9 | C11 | C20 | 20.6° | 130.0° |
| C9 | C8 | N4 | C4 | 174.4° | 179.8° |
| C8 | C9 | C10 | H3 | 179.0° | 179.9° |
| C11 | C9 | C8 | N4 | 2.0° | 0.2° |
| C9 | C11 | C12 | C20 | 172.2° | 180.0° |
| C9 | C11 | C12 | N2 | 171.9° | 180.0° |
| C9 | C11 | C20 | N3 | 173.0° | 180.0° |
| C11 | C9 | C10 | H3 | 0.3° | 0.0° |
| C9 | C11 | C12 | H4 | 8.0° | 0.0° |
| C9 | C11 | C20 | H13 | 7.0° | 0.0° |
| C8 | N4 | C4 | C5 | 0.4° | 0.6° |
| C8 | N4 | C4 | C2 | 178.8° | 179.7° |
| C5 | C4 | N4 | C2 | 179.2° | 179.6° |
| C5 | C4 | C2 | C3 | 6.7° | 5.1° |
| C5 | C4 | C2 | C1 | 169.9° | 174.9° |
| C4 | C5 | C6 | H2 | 179.3° | 179.9° |
| C11 | C12 | N2 | H4 | 180.0° | 180.0° |
| C11 | C12 | N2 | N3 | 0.9° | 0.0° |
| C12 | C11 | C20 | N3 | 0.5° | 0.0° |
| C12 | C11 | C20 | H13 | 179.5° | 180.0° |
| N2 | C12 | C11 | C20 | 0.2° | 0.0° |
| C12 | N2 | N3 | C20 | 1.2° | 0.0° |
| C12 | N2 | N3 | C13 | 178.1° | 180.0° |
| C11 | C20 | N3 | N2 | 1.1° | 0.0° |
| C11 | C20 | N3 | H13 | 180.0° | 180.0° |
| C11 | C20 | N3 | C13 | 178.2° | 180.0° |
| C20 | C11 | C12 | H4 | 179.8° | 180.0° |
| N4 | C4 | C2 | C3 | 174.1° | 175.3° |
| N4 | C4 | C2 | C1 | 9.3° | 4.7° |
| N4 | C4 | C5 | H1 | 179.8° | 179.8° |
| C4 | C2 | C3 | C1 | 177.1° | 180.0° |
| C4 | C2 | C3 | N1 | 177.3° | 180.0° |
| C4 | C2 | C1 | N | 176.9° | 180.0° |
| C2 | C4 | C5 | H1 | 1.1° | 0.1° |
| C4 | C2 | C3 | H11 | 2.7° | 0.0° |
| C4 | C2 | C1 | H12 | 3.1° | 0.1° |
| N2 | N3 | C20 | C13 | 179.3° | 180.0° |
| N2 | N3 | C13 | C14 | 130.8° | 55.0° |
| N3 | N2 | C12 | H4 | 179.2° | 180.0° |
| N2 | N3 | C13 | H5 | 108.6° | 65.0° |
| N2 | N3 | C13 | H6 | 10.2° | 175.1° |
| N2 | N3 | C20 | H13 | 178.9° | 180.0° |
| C20 | N3 | C13 | C14 | 50.0° | 125.0° |
| C20 | N3 | C13 | H5 | 70.6° | 115.0° |
| C20 | N3 | C13 | H6 | 170.6° | 5.0° |
| N3 | C13 | C14 | H5 | 120.6° | 119.9° |
| N3 | C13 | C14 | H6 | 120.6° | 120.1° |
| N3 | C13 | C14 | C15 | 43.6° | 89.7° |
| N3 | C13 | C14 | C19 | 140.7° | 90.0° |
| N3 | C13 | H5 | H6 | 118.2° | 120.0° |
| C13 | N3 | C20 | H13 | 1.8° | 0.0° |
| C2 | C3 | N1 | H11 | 180.0° | 179.9° |
| C3 | C2 | C1 | N | 0.4° | 0.0° |
| C2 | C3 | N1 | N | 0.6° | 0.0° |
| C3 | C2 | C1 | H12 | 179.6° | 179.9° |
| C1 | C2 | C3 | N1 | 0.2° | 0.0° |
| C2 | C1 | N | H12 | 180.0° | 180.0° |
| C2 | C1 | N | N1 | 0.8° | 0.0° |
| C2 | C1 | N | C | 178.3° | 180.0° |
| C1 | C2 | C3 | H11 | 179.8° | 180.0° |
| C3 | N1 | N | C1 | 0.9° | 0.0° |
| C3 | N1 | N | C | 178.3° | 180.0° |
| C13 | C14 | C15 | C19 | 175.8° | 179.7° |
| C13 | C14 | C15 | C16 | 174.8° | 180.0° |
| C13 | C14 | C19 | C18 | 172.8° | 180.0° |
| C14 | C13 | H5 | H6 | 118.3° | 120.0° |
| C13 | C14 | C15 | H7 | 5.2° | 0.0° |
| C13 | C14 | C19 | H14 | 7.2° | 0.0° |
| C1 | N | N1 | C | 179.2° | 180.0° |
| C1 | N | C | H8 | 179.1° | 90.0° |
| C1 | N | C | H9 | 60.9° | 30.0° |
| C1 | N | C | H10 | 59.1° | 149.9° |
| N1 | N | C | H8 | 0.0° | 90.0° |
| N1 | N | C | H9 | 120.0° | 150.0° |
| N1 | N | C | H10 | 120.0° | 30.1° |
| N | N1 | C3 | H11 | 179.3° | 179.9° |
| N1 | N | C1 | H12 | 179.2° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.1° | 0.0° |
| C15 | C14 | C19 | C18 | 3.1° | 0.3° |
| C15 | C14 | C13 | H5 | 164.1° | 150.3° |
| C15 | C14 | C13 | H6 | 77.0° | 30.3° |
| C15 | C14 | C19 | H14 | 176.9° | 179.7° |
| C14 | C15 | C16 | H17 | 177.9° | 180.0° |
| C16 | C15 | C14 | C19 | 1.0° | 0.3° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 3.3° | 0.2° |
| C15 | C16 | C17 | H16 | 176.7° | 180.0° |
| C14 | C19 | C18 | H14 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 2.0° | 0.0° |
| C19 | C14 | C13 | H5 | 20.1° | 30.0° |
| C19 | C14 | C13 | H6 | 98.7° | 150.0° |
| C19 | C14 | C15 | H7 | 179.0° | 179.7° |
| C14 | C19 | C18 | H15 | 178.1° | 180.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| N | C | H8 | H10 | 120.0° | 120.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| C | N | C1 | H12 | 1.7° | 0.0° |
| C16 | C17 | C18 | C19 | 1.3° | 0.2° |
| C16 | C17 | C18 | H16 | 180.0° | 179.8° |
| C17 | C16 | C15 | H7 | 177.9° | 180.0° |
| C16 | C17 | C18 | H15 | 178.7° | 179.8° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | H16 | 178.7° | 180.0° |
| C17 | C18 | C19 | H14 | 178.0° | 179.9° |
| C18 | C17 | C16 | H17 | 176.7° | 179.8° |
| H1 | C5 | C6 | H2 | 0.6° | 0.0° |
| H7 | C15 | C16 | H17 | 2.1° | 0.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H14 | C19 | C18 | H15 | 1.9° | 0.1° |
| H15 | C18 | C17 | H16 | 1.3° | 0.0° |
| H16 | C17 | C16 | H17 | 3.3° | 0.0° |
