A1ETZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C24 | sing | 1.53Å | 1.51Å | |
| C3 | C19 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | doub | 1.41Å | 1.44Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.33Å | |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.47Å | 1.47Å | |
| N22 | C24 | sing | 1.46Å | 1.47Å | |
| N22 | C21 | sing | 1.35Å | 1.34Å | |
| C4 | N7 | sing | 1.34Å | 1.39Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| O11 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | N9 | sing | 1.35Å | 1.37Å | |
| C20 | C21 | sing | 1.46Å | 1.48Å | |
| C21 | O23 | doub | 1.22Å | 1.24Å | |
| N7 | C8 | doub | 1.31Å | 1.30Å | |
| N9 | C8 | sing | 1.37Å | 1.38Å | |
| C8 | C12 | sing | 1.48Å | 1.47Å | |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O18 | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| N22 | H17 | sing | 0.97Å | 1.00Å | |
| N9 | H18 | sing | 0.97Å | 1.00Å | |
| O18 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 120.8° |
| C1 | C2 | C3 | 121.9° | 120.6° |
| C2 | C1 | H1 | 119.7° | 119.6° |
| C1 | C2 | H2 | 119.1° | 119.6° |
| C1 | C6 | C5 | 119.6° | 120.0° |
| C6 | C1 | H1 | 119.6° | 119.6° |
| C1 | C6 | H3 | 120.2° | 120.0° |
| C2 | C3 | C19 | 118.8° | 120.4° |
| C2 | C3 | C4 | 117.2° | 119.3° |
| C3 | C2 | H2 | 119.0° | 119.7° |
| C6 | C5 | C4 | 120.9° | 120.1° |
| C6 | C5 | C10 | 120.5° | 121.8° |
| C5 | C6 | H3 | 120.2° | 120.0° |
| C26 | C24 | N22 | 109.8° | 109.5° |
| C26 | C24 | C25 | 111.7° | 109.5° |
| C26 | C24 | H10 | 108.3° | 109.5° |
| C24 | C26 | H14 | 109.5° | 109.5° |
| C24 | C26 | H15 | 109.5° | 109.5° |
| C24 | C26 | H16 | 109.4° | 109.5° |
| C19 | C3 | C4 | 123.9° | 120.3° |
| C3 | C19 | C20 | 128.4° | 120.0° |
| C3 | C19 | H8 | 115.8° | 120.1° |
| C3 | C4 | C5 | 119.7° | 119.1° |
| C3 | C4 | N7 | 118.3° | 121.6° |
| C19 | C20 | C21 | 121.1° | 120.0° |
| C20 | C19 | H8 | 115.8° | 120.0° |
| C19 | C20 | H9 | 119.5° | 120.0° |
| C4 | C5 | C10 | 118.6° | 118.1° |
| C5 | C4 | N7 | 122.0° | 119.3° |
| C5 | C10 | O11 | 124.3° | 121.2° |
| C5 | C10 | N9 | 114.6° | 117.5° |
| C24 | N22 | C21 | 122.2° | 120.0° |
| N22 | C24 | C25 | 109.8° | 109.4° |
| N22 | C24 | H10 | 108.8° | 109.5° |
| C24 | N22 | H17 | 118.9° | 120.1° |
| N22 | C21 | C20 | 114.8° | 120.0° |
| N22 | C21 | O23 | 122.3° | 120.0° |
| C21 | N22 | H17 | 118.9° | 120.0° |
| C4 | N7 | C8 | 118.3° | 121.7° |
| C25 | C24 | H10 | 108.3° | 109.4° |
| C24 | C25 | H11 | 109.5° | 109.5° |
| C24 | C25 | H12 | 109.5° | 109.4° |
| C24 | C25 | H13 | 109.5° | 109.4° |
| O11 | C10 | N9 | 121.2° | 121.3° |
| C10 | N9 | C8 | 123.6° | 120.3° |
| C10 | N9 | H18 | 118.2° | 119.8° |
| C20 | C21 | O23 | 122.9° | 120.0° |
| C21 | C20 | H9 | 119.4° | 120.0° |
| N7 | C8 | N9 | 122.9° | 123.0° |
| N7 | C8 | C12 | 119.0° | 118.5° |
| N9 | C8 | C12 | 118.1° | 118.5° |
| C8 | N9 | H18 | 118.2° | 119.8° |
| C8 | C12 | C13 | 120.7° | 120.1° |
| C8 | C12 | C17 | 120.6° | 120.1° |
| C13 | C12 | C17 | 118.8° | 119.8° |
| C12 | C13 | C14 | 120.8° | 119.9° |
| C12 | C13 | H4 | 119.5° | 120.0° |
| C12 | C17 | C16 | 120.8° | 119.9° |
| C12 | C17 | H7 | 119.6° | 120.1° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C14 | C13 | H4 | 119.6° | 120.1° |
| C13 | C14 | H5 | 120.1° | 120.0° |
| C17 | C16 | C15 | 119.9° | 120.1° |
| C17 | C16 | H6 | 120.0° | 120.0° |
| C16 | C17 | H7 | 119.6° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.2° |
| C14 | C15 | O18 | 120.1° | 119.9° |
| C15 | C14 | H5 | 120.0° | 119.9° |
| C16 | C15 | O18 | 120.1° | 119.9° |
| C15 | C16 | H6 | 120.0° | 119.9° |
| C15 | O18 | H19 | 109.5° | 114.0° |
| H11 | C25 | H12 | 109.5° | 109.5° |
| H11 | C25 | H13 | 109.5° | 109.5° |
| H12 | C25 | H13 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.5° | 109.4° |
| H14 | C26 | H16 | 109.5° | 109.4° |
| H15 | C26 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | C19 | 178.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | C10 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C2 | C3 | C19 | C4 | 178.9° | 179.9° |
| C2 | C3 | C19 | C20 | 176.0° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | N7 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C2 | C3 | C19 | H8 | 3.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | C10 | 180.0° | 180.0° |
| C6 | C5 | C4 | N7 | 180.0° | 180.0° |
| C6 | C5 | C10 | O11 | 0.2° | 0.0° |
| C6 | C5 | C10 | N9 | 180.0° | 180.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C26 | C24 | N22 | C25 | 123.3° | 120.0° |
| C26 | C24 | N22 | H10 | 118.4° | 120.1° |
| C26 | C24 | N22 | C21 | 178.4° | 85.0° |
| C26 | C24 | C25 | H10 | 119.1° | 120.0° |
| C26 | C24 | C25 | H11 | 180.0° | 60.0° |
| C26 | C24 | C25 | H12 | 60.0° | 180.0° |
| C26 | C24 | C25 | H13 | 60.0° | 60.0° |
| C24 | C26 | H14 | H15 | 120.0° | 120.1° |
| C24 | C26 | H14 | H16 | 120.0° | 120.0° |
| C24 | C26 | H15 | H16 | 119.9° | 120.1° |
| C26 | C24 | N22 | H17 | 1.6° | 95.0° |
| C3 | C19 | C20 | H8 | 180.0° | 180.0° |
| C19 | C3 | C4 | C5 | 178.8° | 180.0° |
| C19 | C3 | C4 | N7 | 1.1° | 0.0° |
| C3 | C19 | C20 | C21 | 179.8° | 180.0° |
| C19 | C3 | C2 | H2 | 1.1° | 0.0° |
| C3 | C19 | C20 | H9 | 0.2° | 0.0° |
| C4 | C3 | C19 | C20 | 5.1° | 180.0° |
| C3 | C4 | C5 | N7 | 179.9° | 179.9° |
| C3 | C4 | C5 | C10 | 180.0° | 180.0° |
| C3 | C4 | N7 | C8 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C4 | C3 | C19 | H8 | 175.0° | 0.0° |
| C19 | C20 | C21 | N22 | 4.3° | 180.0° |
| C19 | C20 | C21 | H9 | 180.0° | 180.0° |
| C19 | C20 | C21 | O23 | 175.6° | 0.0° |
| C4 | C5 | C10 | O11 | 179.8° | 180.0° |
| C4 | C5 | C10 | N9 | 0.1° | 0.0° |
| C5 | C4 | N7 | C8 | 0.0° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C10 | C5 | C4 | N7 | 0.1° | 0.1° |
| C5 | C10 | O11 | N9 | 179.9° | 180.0° |
| C5 | C10 | N9 | C8 | 0.0° | 0.0° |
| C10 | C5 | C6 | H3 | 0.0° | 0.0° |
| C5 | C10 | N9 | H18 | 180.0° | 180.0° |
| C24 | N22 | C21 | H17 | 180.0° | 180.0° |
| N22 | C24 | C25 | H10 | 118.7° | 120.0° |
| C24 | N22 | C21 | C20 | 180.0° | 180.0° |
| C24 | N22 | C21 | O23 | 0.2° | 0.0° |
| N22 | C24 | C25 | H11 | 57.9° | 180.0° |
| N22 | C24 | C25 | H12 | 62.1° | 60.0° |
| N22 | C24 | C25 | H13 | 177.9° | 60.0° |
| N22 | C24 | C26 | H14 | 180.0° | 60.0° |
| N22 | C24 | C26 | H15 | 60.0° | 60.0° |
| N22 | C24 | C26 | H16 | 60.0° | 180.0° |
| C21 | N22 | C24 | C25 | 58.4° | 155.0° |
| N22 | C21 | C20 | O23 | 179.9° | 180.0° |
| N22 | C21 | C20 | H9 | 175.7° | 0.0° |
| C21 | N22 | C24 | H10 | 60.0° | 35.1° |
| C4 | N7 | C8 | N9 | 0.0° | 0.0° |
| C4 | N7 | C8 | C12 | 179.6° | 180.0° |
| C24 | C25 | H11 | H12 | 120.0° | 120.0° |
| C24 | C25 | H11 | H13 | 120.0° | 120.0° |
| C24 | C25 | H12 | H13 | 120.0° | 120.0° |
| C25 | C24 | C26 | H14 | 57.8° | 60.0° |
| C25 | C24 | C26 | H15 | 62.2° | 180.0° |
| C25 | C24 | C26 | H16 | 177.9° | 60.0° |
| C25 | C24 | N22 | H17 | 121.6° | 25.0° |
| O11 | C10 | N9 | C8 | 179.8° | 180.0° |
| O11 | C10 | N9 | H18 | 0.2° | 0.0° |
| C10 | N9 | C8 | N7 | 0.0° | 0.0° |
| C10 | N9 | C8 | H18 | 180.0° | 179.9° |
| C10 | N9 | C8 | C12 | 179.7° | 179.9° |
| C21 | C20 | C19 | H8 | 0.2° | 0.0° |
| C20 | C21 | N22 | H17 | 0.0° | 0.0° |
| O23 | C21 | C20 | H9 | 4.5° | 180.0° |
| O23 | C21 | N22 | H17 | 179.9° | 180.0° |
| N7 | C8 | N9 | C12 | 179.7° | 180.0° |
| N7 | C8 | C12 | C13 | 1.2° | 0.1° |
| N7 | C8 | C12 | C17 | 178.9° | 179.7° |
| N7 | C8 | N9 | H18 | 180.0° | 180.0° |
| N9 | C8 | C12 | C13 | 178.5° | 180.0° |
| N9 | C8 | C12 | C17 | 1.4° | 0.3° |
| C8 | C12 | C13 | C17 | 179.9° | 179.7° |
| C8 | C12 | C13 | C14 | 179.8° | 179.7° |
| C8 | C12 | C17 | C16 | 179.9° | 179.7° |
| C8 | C12 | C13 | H4 | 0.2° | 0.4° |
| C8 | C12 | C17 | H7 | 0.1° | 0.3° |
| C12 | C8 | N9 | H18 | 0.3° | 0.0° |
| C12 | C13 | C14 | H4 | 180.0° | 179.9° |
| C13 | C12 | C17 | C16 | 0.0° | 0.1° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H5 | 179.8° | 180.0° |
| C13 | C12 | C17 | H7 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C17 | C16 | H7 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C12 | C13 | H4 | 179.9° | 180.0° |
| C12 | C17 | C16 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | H5 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | O18 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C17 | C16 | C15 | H6 | 180.0° | 179.9° |
| C17 | C16 | C15 | O18 | 179.8° | 180.0° |
| C14 | C15 | C16 | O18 | 179.8° | 180.0° |
| C15 | C14 | C13 | H4 | 179.9° | 179.9° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C14 | C15 | O18 | H19 | 180.0° | 90.0° |
| C16 | C15 | C14 | H5 | 179.9° | 180.0° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C16 | C15 | O18 | H19 | 0.2° | 90.0° |
| O18 | C15 | C14 | H5 | 0.3° | 0.0° |
| O18 | C15 | C16 | H6 | 0.2° | 0.1° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C6 | H3 | 0.0° | 0.2° |
| H4 | C13 | C14 | H5 | 0.2° | 0.1° |
| H6 | C16 | C17 | H7 | 0.0° | 0.0° |
| H8 | C19 | C20 | H9 | 179.8° | 180.0° |
| H10 | C24 | C25 | H11 | 60.9° | 60.1° |
| H10 | C24 | C25 | H12 | 179.1° | 60.0° |
| H10 | C24 | C25 | H13 | 59.1° | 180.0° |
| H10 | C24 | C26 | H14 | 61.3° | 180.0° |
| H10 | C24 | C26 | H15 | 178.7° | 60.0° |
| H10 | C24 | C26 | H16 | 58.8° | 60.0° |
| H10 | C24 | N22 | H17 | 120.0° | 145.0° |
| H11 | C25 | H12 | H13 | 120.0° | 120.0° |
| H14 | C26 | H15 | H16 | 120.0° | 119.9° |
