ET0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.41Å | 1.36Å | Aromatic |
| C9 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | O2 | doub | 1.21Å | 1.25Å | |
| C5 | O1 | sing | 1.34Å | 1.25Å | |
| C10 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C11 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | C10 | sing | 1.36Å | 1.37Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C1 | C2 | sing | 1.46Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | O3 | sing | 1.43Å | 1.43Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C3 | 103.9° | 109.8° |
| N1 | C4 | C8 | 130.1° | 133.3° |
| N1 | C4 | C1 | 112.8° | 107.1° |
| C4 | N1 | HN1 | 128.1° | 125.1° |
| N1 | C3 | C2 | 110.0° | 109.9° |
| N1 | C3 | H3 | 125.0° | 125.0° |
| C3 | N1 | HN1 | 128.0° | 125.1° |
| C8 | C4 | C1 | 117.2° | 119.6° |
| C4 | C8 | C11 | 121.2° | 120.0° |
| C4 | C8 | H8 | 119.4° | 120.1° |
| C4 | C1 | C6 | 124.2° | 120.0° |
| C4 | C1 | C2 | 106.2° | 106.1° |
| C9 | C5 | O2 | 119.3° | 120.1° |
| C9 | C5 | O1 | 118.9° | 120.0° |
| C5 | C9 | C7 | 111.8° | 109.4° |
| C5 | C9 | H9 | 108.7° | 109.4° |
| C5 | C9 | H9A | 108.2° | 109.5° |
| O2 | C5 | O1 | 121.9° | 120.0° |
| C5 | O1 | HO1 | 109.5° | 117.0° |
| C10 | C6 | C1 | 118.0° | 119.6° |
| C10 | C6 | H6 | 121.0° | 120.2° |
| C6 | C10 | C11 | 119.3° | 120.3° |
| C6 | C10 | O3 | 121.4° | 119.9° |
| C1 | C6 | H6 | 121.0° | 120.2° |
| C6 | C1 | C2 | 129.6° | 133.9° |
| C2 | C7 | C9 | 110.1° | 109.4° |
| C2 | C7 | H7 | 109.2° | 109.5° |
| C2 | C7 | H7A | 109.2° | 109.5° |
| C7 | C2 | C1 | 118.8° | 126.5° |
| C7 | C2 | C3 | 134.0° | 126.5° |
| C9 | C7 | H7 | 109.3° | 109.4° |
| C9 | C7 | H7A | 109.1° | 109.5° |
| C7 | C9 | H9 | 108.7° | 109.5° |
| C7 | C9 | H9A | 108.2° | 109.5° |
| H7 | C7 | H7A | 109.9° | 109.5° |
| C11 | C8 | H8 | 119.4° | 120.0° |
| C8 | C11 | C10 | 120.1° | 120.6° |
| C8 | C11 | H11 | 119.9° | 119.7° |
| C11 | C10 | O3 | 119.3° | 119.9° |
| C10 | C11 | H11 | 120.0° | 119.7° |
| C10 | O3 | C12 | 120.2° | 117.0° |
| H9 | C9 | H9A | 111.3° | 109.5° |
| C1 | C2 | C3 | 107.2° | 107.0° |
| C2 | C3 | H3 | 125.0° | 125.0° |
| O3 | C12 | H12 | 109.5° | 109.5° |
| O3 | C12 | H12A | 109.5° | 109.5° |
| O3 | C12 | H12B | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | C3 | HN1 | 180.0° | 179.8° |
| N1 | C4 | C8 | C1 | 180.0° | 180.0° |
| N1 | C4 | C1 | C6 | 180.0° | 180.0° |
| N1 | C4 | C8 | C11 | 179.9° | 180.0° |
| N1 | C4 | C8 | H8 | 0.1° | 0.0° |
| N1 | C4 | C1 | C2 | 0.2° | 0.2° |
| C4 | N1 | C3 | C2 | 0.2° | 0.2° |
| C4 | N1 | C3 | H3 | 179.8° | 179.7° |
| C3 | N1 | C4 | C8 | 179.8° | 180.0° |
| C3 | N1 | C4 | C1 | 0.3° | 0.0° |
| N1 | C3 | C2 | C7 | 179.8° | 180.0° |
| N1 | C3 | C2 | C1 | 0.0° | 0.4° |
| N1 | C3 | C2 | H3 | 180.0° | 179.9° |
| C8 | C4 | C1 | C6 | 0.0° | 0.0° |
| C4 | C8 | C11 | H8 | 180.0° | 180.0° |
| C4 | C8 | C11 | C10 | 0.4° | 0.0° |
| C8 | C4 | C1 | C2 | 179.8° | 179.7° |
| C4 | C8 | C11 | H11 | 179.7° | 179.9° |
| C8 | C4 | N1 | HN1 | 0.2° | 0.3° |
| C4 | C1 | C6 | C10 | 0.1° | 0.0° |
| C4 | C1 | C6 | C2 | 179.7° | 179.7° |
| C4 | C1 | C6 | H6 | 179.9° | 179.9° |
| C4 | C1 | C2 | C7 | 180.0° | 180.0° |
| C1 | C4 | C8 | C11 | 0.1° | 0.0° |
| C1 | C4 | C8 | H8 | 179.9° | 180.0° |
| C4 | C1 | C2 | C3 | 0.1° | 0.4° |
| C1 | C4 | N1 | HN1 | 179.7° | 179.8° |
| C9 | C5 | O2 | O1 | 179.9° | 180.0° |
| C5 | C9 | C7 | C2 | 80.0° | 180.0° |
| C5 | C9 | C7 | H9 | 120.0° | 120.0° |
| C5 | C9 | C7 | H9A | 119.0° | 120.0° |
| C5 | C9 | C7 | H7 | 39.9° | 60.0° |
| C5 | C9 | C7 | H7A | 160.2° | 60.0° |
| C9 | C5 | O1 | HO1 | 179.9° | 180.0° |
| C5 | C9 | H9 | H9A | 119.0° | 120.0° |
| O2 | C5 | C9 | C7 | 140.5° | 0.0° |
| O2 | C5 | O1 | HO1 | 0.0° | 0.0° |
| O2 | C5 | C9 | H9 | 20.5° | 120.0° |
| O2 | C5 | C9 | H9A | 100.5° | 120.0° |
| O1 | C5 | C9 | C7 | 39.6° | 180.0° |
| O1 | C5 | C9 | H9 | 159.6° | 60.0° |
| O1 | C5 | C9 | H9A | 79.4° | 60.0° |
| C10 | C6 | C1 | H6 | 180.0° | 179.9° |
| C6 | C10 | C11 | C8 | 0.4° | 0.0° |
| C6 | C10 | C11 | O3 | 179.3° | 180.0° |
| C10 | C6 | C1 | C2 | 179.6° | 179.7° |
| C6 | C10 | C11 | H11 | 179.6° | 179.9° |
| C6 | C10 | O3 | C12 | 178.1° | 180.0° |
| C6 | C1 | C2 | C7 | 0.3° | 0.3° |
| C1 | C6 | C10 | C11 | 0.3° | 0.0° |
| C1 | C6 | C10 | O3 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 179.8° | 179.9° |
| H6 | C6 | C10 | C11 | 179.7° | 179.9° |
| H6 | C6 | C10 | O3 | 0.4° | 0.1° |
| H6 | C6 | C1 | C2 | 0.4° | 0.2° |
| C2 | C7 | C9 | H7 | 120.0° | 120.0° |
| C2 | C7 | C9 | H7A | 119.8° | 120.0° |
| C2 | C7 | H7 | H7A | 119.8° | 120.1° |
| C2 | C7 | C9 | H9 | 40.0° | 60.0° |
| C2 | C7 | C9 | H9A | 160.9° | 60.0° |
| C7 | C2 | C1 | C3 | 179.9° | 179.7° |
| C7 | C2 | C3 | H3 | 0.1° | 0.1° |
| C9 | C7 | H7 | H7A | 119.7° | 120.0° |
| C7 | C9 | H9 | H9A | 119.1° | 120.0° |
| C9 | C7 | C2 | C1 | 154.0° | 84.5° |
| C9 | C7 | C2 | C3 | 25.9° | 95.0° |
| H7 | C7 | C9 | H9 | 159.9° | 180.0° |
| H7 | C7 | C9 | H9A | 79.1° | 60.0° |
| H7 | C7 | C2 | C1 | 86.0° | 35.4° |
| H7 | C7 | C2 | C3 | 94.1° | 145.0° |
| H7A | C7 | C9 | H9 | 79.8° | 60.0° |
| H7A | C7 | C9 | H9A | 41.2° | 180.0° |
| H7A | C7 | C2 | C1 | 34.3° | 155.5° |
| H7A | C7 | C2 | C3 | 145.6° | 24.9° |
| C8 | C11 | C10 | H11 | 180.0° | 179.9° |
| C8 | C11 | C10 | O3 | 179.8° | 179.9° |
| H8 | C8 | C11 | C10 | 179.6° | 180.0° |
| H8 | C8 | C11 | H11 | 0.3° | 0.1° |
| C11 | C10 | O3 | C12 | 2.6° | 0.1° |
| O3 | C10 | C11 | H11 | 0.2° | 0.0° |
| C10 | O3 | C12 | H12 | 61.0° | 60.0° |
| C10 | O3 | C12 | H12A | 179.0° | 60.0° |
| C10 | O3 | C12 | H12B | 59.0° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.6° |
| C2 | C3 | N1 | HN1 | 179.8° | 180.0° |
| H3 | C3 | N1 | HN1 | 0.2° | 0.1° |
| O3 | C12 | H12 | H12A | 120.0° | 120.0° |
| O3 | C12 | H12 | H12B | 120.0° | 120.0° |
| O3 | C12 | H12A | H12B | 120.0° | 120.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
