1EL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | N7 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.48Å | 1.47Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C16 | sing | 1.51Å | 1.40Å | |
| C14 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C19 | sing | 1.47Å | 1.41Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.39Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N18 | C17 | doub | 1.29Å | 1.34Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | N18 | sing | 1.34Å | 1.35Å | |
| O19 | C19 | doub | 1.22Å | 1.36Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.7° | 120.0° |
| O1 | C1 | C6 | 119.9° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C1 | C6 | 120.4° | 120.1° |
| C1 | C2 | C3 | 120.9° | 120.5° |
| C1 | C2 | H2 | 119.5° | 119.7° |
| C1 | C6 | C5 | 117.6° | 119.7° |
| C1 | C6 | H6 | 121.2° | 120.1° |
| C3 | C2 | H2 | 119.5° | 119.8° |
| C2 | C3 | C4 | 118.9° | 120.1° |
| C2 | C3 | H3 | 120.5° | 119.9° |
| C4 | C3 | H3 | 120.6° | 120.0° |
| C3 | C4 | C5 | 119.4° | 119.4° |
| C3 | C4 | N7 | 134.4° | 132.2° |
| C5 | C4 | N7 | 106.2° | 108.4° |
| C4 | C5 | C6 | 122.8° | 120.1° |
| C4 | C5 | C9 | 107.6° | 106.4° |
| C4 | N7 | C8 | 112.7° | 110.4° |
| C4 | N7 | HN7 | 123.7° | 124.9° |
| C6 | C5 | C9 | 129.6° | 133.4° |
| C5 | C6 | H6 | 121.2° | 120.2° |
| C5 | C9 | C8 | 106.9° | 106.5° |
| C5 | C9 | C14 | 130.0° | 133.2° |
| N7 | C8 | C9 | 106.6° | 108.4° |
| N7 | C8 | C10 | 134.0° | 132.1° |
| C8 | N7 | HN7 | 123.6° | 124.8° |
| C9 | C8 | C10 | 119.4° | 119.6° |
| C8 | C9 | C14 | 123.1° | 120.3° |
| C8 | C10 | C11 | 119.3° | 120.0° |
| C8 | C10 | C12 | 119.3° | 120.0° |
| C9 | C14 | C13 | 117.7° | 119.3° |
| C9 | C14 | C15 | 120.0° | 120.3° |
| C11 | C10 | C12 | 121.4° | 120.0° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H11A | 109.5° | 109.4° |
| C10 | C11 | H11B | 109.4° | 109.5° |
| C10 | C12 | C13 | 121.0° | 121.1° |
| C10 | C12 | C16 | 119.7° | 121.7° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.4° | 109.4° |
| C13 | C12 | C16 | 119.3° | 117.3° |
| C12 | C13 | C14 | 119.5° | 119.8° |
| C12 | C13 | C19 | 117.8° | 119.1° |
| C12 | C16 | C17 | 120.0° | 117.2° |
| C12 | C16 | H16 | 106.1° | 107.9° |
| C12 | C16 | H16A | 106.1° | 107.9° |
| C14 | C13 | C19 | 122.7° | 121.2° |
| C13 | C14 | C15 | 122.3° | 120.4° |
| C13 | C19 | N18 | 121.0° | 121.9° |
| C13 | C19 | O19 | 121.3° | 119.1° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.5° | 109.5° |
| C14 | C15 | H15B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.4° |
| H15 | C15 | H15B | 109.4° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| C17 | C16 | H16 | 106.1° | 107.9° |
| C17 | C16 | H16A | 106.1° | 107.9° |
| C16 | C17 | N18 | 120.0° | 120.4° |
| C16 | C17 | H17 | 120.0° | 119.8° |
| H16 | C16 | H16A | 112.6° | 107.7° |
| N18 | C17 | H17 | 120.0° | 119.8° |
| C17 | N18 | C19 | 121.9° | 124.1° |
| N18 | C19 | O19 | 117.7° | 119.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 179.8° | 179.7° |
| O1 | C1 | C2 | C3 | 179.9° | 179.7° |
| O1 | C1 | C2 | H2 | 0.1° | 0.3° |
| O1 | C1 | C6 | C5 | 179.9° | 179.7° |
| O1 | C1 | C6 | H6 | 0.0° | 0.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 89.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C6 | C1 | O1 | HO1 | 0.1° | 90.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | C9 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | N7 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C3 | C4 | C5 | N7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | C9 | 180.0° | 180.0° |
| C3 | C4 | N7 | C8 | 179.9° | 179.9° |
| C3 | C4 | N7 | HN7 | 0.1° | 0.0° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | N7 | 0.0° | 0.0° |
| C4 | C5 | C6 | C9 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C4 | N7 | C8 | 0.1° | 0.0° |
| C4 | C5 | C9 | C8 | 0.0° | 0.0° |
| C4 | C5 | C9 | C14 | 180.0° | 180.0° |
| C5 | C4 | N7 | HN7 | 179.9° | 179.9° |
| N7 | C4 | C5 | C6 | 179.9° | 180.0° |
| N7 | C4 | C5 | C9 | 0.0° | 0.0° |
| C4 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C4 | N7 | C8 | C9 | 0.1° | 0.0° |
| C4 | N7 | C8 | C10 | 179.8° | 179.9° |
| C6 | C5 | C9 | C8 | 179.9° | 179.9° |
| C6 | C5 | C9 | C14 | 0.1° | 0.0° |
| C9 | C5 | C6 | H6 | 0.0° | 0.3° |
| C5 | C9 | C8 | N7 | 0.1° | 0.1° |
| C5 | C9 | C8 | C14 | 180.0° | 180.0° |
| C5 | C9 | C8 | C10 | 179.8° | 179.9° |
| C5 | C9 | C14 | C13 | 179.9° | 179.9° |
| C5 | C9 | C14 | C15 | 0.2° | 0.0° |
| N7 | C8 | C9 | C10 | 179.9° | 180.0° |
| N7 | C8 | C9 | C14 | 179.9° | 180.0° |
| N7 | C8 | C10 | C11 | 0.2° | 0.1° |
| N7 | C8 | C10 | C12 | 180.0° | 180.0° |
| C9 | C8 | C10 | C11 | 179.9° | 179.9° |
| C9 | C8 | C10 | C12 | 0.1° | 0.0° |
| C8 | C9 | C14 | C13 | 0.0° | 0.1° |
| C8 | C9 | C14 | C15 | 179.8° | 180.0° |
| C9 | C8 | N7 | HN7 | 179.9° | 180.0° |
| C10 | C8 | C9 | C14 | 0.1° | 0.0° |
| C8 | C10 | C11 | C12 | 179.8° | 179.9° |
| C8 | C10 | C11 | H11 | 89.9° | 90.0° |
| C8 | C10 | C11 | H11A | 150.1° | 150.0° |
| C8 | C10 | C11 | H11B | 30.1° | 30.1° |
| C8 | C10 | C12 | C13 | 0.0° | 0.1° |
| C8 | C10 | C12 | C16 | 179.7° | 180.0° |
| C10 | C8 | N7 | HN7 | 0.2° | 0.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.1° |
| C9 | C14 | C13 | C15 | 179.8° | 179.9° |
| C9 | C14 | C13 | C19 | 180.0° | 180.0° |
| C9 | C14 | C15 | H15 | 90.1° | 96.7° |
| C9 | C14 | C15 | H15A | 149.9° | 143.3° |
| C9 | C14 | C15 | H15B | 29.9° | 23.3° |
| C10 | C11 | H11 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11B | 120.0° | 120.1° |
| C10 | C11 | H11A | H11B | 120.0° | 120.0° |
| C11 | C10 | C12 | C13 | 179.8° | 180.0° |
| C11 | C10 | C12 | C16 | 0.1° | 0.1° |
| C12 | C10 | C11 | H11 | 89.9° | 89.9° |
| C12 | C10 | C11 | H11A | 30.1° | 30.1° |
| C12 | C10 | C11 | H11B | 150.1° | 150.0° |
| C10 | C12 | C13 | C16 | 179.8° | 179.9° |
| C10 | C12 | C13 | C14 | 0.1° | 0.1° |
| C10 | C12 | C13 | C19 | 180.0° | 179.9° |
| C10 | C12 | C16 | C17 | 180.0° | 179.9° |
| C10 | C12 | C16 | H16 | 60.0° | 58.0° |
| C10 | C12 | C16 | H16A | 60.0° | 58.1° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| C12 | C13 | C14 | C19 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 179.9° | 179.9° |
| C13 | C12 | C16 | C17 | 0.2° | 0.0° |
| C13 | C12 | C16 | H16 | 120.2° | 121.9° |
| C13 | C12 | C16 | H16A | 119.8° | 122.0° |
| C12 | C13 | C19 | N18 | 0.0° | 0.1° |
| C12 | C13 | C19 | O19 | 179.7° | 179.9° |
| C16 | C12 | C13 | C14 | 179.9° | 180.0° |
| C16 | C12 | C13 | C19 | 0.2° | 0.0° |
| C12 | C16 | C17 | H16 | 120.0° | 121.9° |
| C12 | C16 | C17 | H16A | 120.0° | 122.0° |
| C12 | C16 | H16 | H16A | 115.7° | 116.2° |
| C12 | C16 | C17 | N18 | 0.0° | 0.0° |
| C12 | C16 | C17 | H17 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 90.1° | 83.2° |
| C13 | C14 | C15 | H15A | 29.9° | 36.7° |
| C13 | C14 | C15 | H15B | 149.9° | 156.8° |
| C14 | C13 | C19 | N18 | 180.0° | 180.0° |
| C14 | C13 | C19 | O19 | 0.2° | 0.0° |
| C19 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C19 | N18 | C17 | 0.2° | 0.1° |
| C13 | C19 | N18 | O19 | 179.8° | 180.0° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 120.0° |
| C14 | C15 | H15A | H15B | 120.0° | 120.1° |
| H15 | C15 | H15A | H15B | 120.0° | 119.9° |
| C17 | C16 | H16 | H16A | 115.6° | 116.3° |
| C16 | C17 | N18 | H17 | 180.0° | 180.0° |
| C16 | C17 | N18 | C19 | 0.2° | 0.1° |
| H16 | C16 | C17 | N18 | 120.0° | 121.9° |
| H16 | C16 | C17 | H17 | 60.0° | 58.1° |
| H16A | C16 | C17 | N18 | 120.0° | 122.0° |
| H16A | C16 | C17 | H17 | 60.0° | 58.0° |
| C17 | N18 | C19 | O19 | 179.9° | 179.9° |
| H17 | C17 | N18 | C19 | 179.8° | 180.0° |
