TXW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C7 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.44Å | |
| C6 | N12 | sing | 1.37Å | 1.38Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | N14 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.50Å | |
| C13 | N14 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.35Å | |
| C9 | C10 | sing | 1.41Å | 1.46Å | |
| C10 | N12 | sing | 1.35Å | 1.37Å | |
| C10 | O11 | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 118.5° | 118.7° |
| C5 | C6 | C7 | 119.4° | 118.3° |
| C5 | C6 | N12 | 120.4° | 121.9° |
| C6 | C5 | H5 | 120.8° | 120.6° |
| C5 | C4 | C3 | 120.6° | 119.2° |
| C5 | C4 | N14 | 122.8° | 121.6° |
| C4 | C5 | H5 | 120.7° | 120.7° |
| C6 | C7 | C13 | 118.7° | 119.1° |
| C6 | C7 | C8 | 117.5° | 119.0° |
| C7 | C6 | N12 | 120.3° | 119.8° |
| C13 | C7 | C8 | 123.8° | 121.9° |
| C7 | C13 | C15 | 123.1° | 120.0° |
| C7 | C13 | N14 | 121.1° | 119.9° |
| C7 | C8 | C9 | 121.1° | 118.4° |
| C7 | C8 | H8 | 119.5° | 120.8° |
| C6 | N12 | C10 | 124.2° | 120.8° |
| C6 | N12 | H12 | 117.9° | 119.6° |
| C3 | C4 | N14 | 116.6° | 119.2° |
| C4 | C3 | C2 | 114.6° | 109.5° |
| C4 | C3 | H31C | 108.2° | 109.5° |
| C4 | C3 | H32C | 108.2° | 109.4° |
| C4 | N14 | C13 | 119.5° | 122.4° |
| C15 | C13 | N14 | 115.7° | 120.0° |
| C13 | C15 | H151 | 109.5° | 109.5° |
| C13 | C15 | H152 | 109.5° | 109.5° |
| C13 | C15 | H153 | 109.5° | 109.5° |
| C8 | C9 | C10 | 121.4° | 120.3° |
| C9 | C8 | H8 | 119.4° | 120.8° |
| C8 | C9 | H9 | 119.3° | 119.8° |
| C9 | C10 | N12 | 115.6° | 121.7° |
| C9 | C10 | O11 | 124.2° | 119.1° |
| C10 | C9 | H9 | 119.3° | 119.9° |
| N12 | C10 | O11 | 120.2° | 119.2° |
| C10 | N12 | H12 | 117.9° | 119.6° |
| C1 | C2 | C3 | 110.4° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C1 | C2 | H21C | 109.2° | 109.5° |
| C1 | C2 | H22C | 109.2° | 109.5° |
| C2 | C3 | H31C | 108.1° | 109.5° |
| C2 | C3 | H32C | 108.2° | 109.5° |
| C3 | C2 | H21C | 109.2° | 109.5° |
| C3 | C2 | H22C | 109.3° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.4° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.4° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
| C5 | C6 | C7 | N12 | 178.5° | 180.0° |
| C5 | C6 | C7 | C13 | 0.5° | 0.0° |
| C5 | C6 | C7 | C8 | 179.4° | 180.0° |
| C6 | C5 | C4 | C3 | 179.2° | 179.9° |
| C6 | C5 | C4 | N14 | 0.8° | 0.0° |
| C5 | C6 | N12 | C10 | 179.8° | 180.0° |
| C5 | C6 | N12 | H12 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | N12 | 178.2° | 180.0° |
| C5 | C4 | C3 | N14 | 179.9° | 179.9° |
| C5 | C4 | N14 | C13 | 0.5° | 0.0° |
| C5 | C4 | C3 | C2 | 98.7° | 125.0° |
| C5 | C4 | C3 | H31C | 22.0° | 115.0° |
| C5 | C4 | C3 | H32C | 140.6° | 5.0° |
| C6 | C7 | C13 | C8 | 180.0° | 180.0° |
| C6 | C7 | C13 | C15 | 177.2° | 179.9° |
| C6 | C7 | C13 | N14 | 0.9° | 0.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | N12 | C10 | 1.7° | 0.0° |
| C7 | C6 | C5 | H5 | 179.7° | 179.8° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | N12 | H12 | 178.3° | 180.0° |
| C13 | C7 | C6 | N12 | 179.1° | 179.9° |
| C7 | C13 | N14 | C4 | 0.4° | 0.0° |
| C7 | C13 | C15 | N14 | 178.2° | 179.9° |
| C13 | C7 | C8 | C9 | 180.0° | 180.0° |
| C13 | C7 | C8 | H8 | 0.0° | 0.0° |
| C7 | C13 | C15 | H151 | 178.2° | 90.0° |
| C7 | C13 | C15 | H152 | 61.8° | 150.0° |
| C7 | C13 | C15 | H153 | 58.2° | 30.0° |
| C8 | C7 | C6 | N12 | 0.9° | 0.1° |
| C8 | C7 | C13 | C15 | 2.8° | 0.0° |
| C8 | C7 | C13 | N14 | 179.1° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.1° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C6 | N12 | C10 | C9 | 1.3° | 0.1° |
| C6 | N12 | C10 | H12 | 180.0° | 180.0° |
| C6 | N12 | C10 | O11 | 178.1° | 179.9° |
| N12 | C6 | C5 | H5 | 1.8° | 0.3° |
| C3 | C4 | N14 | C13 | 179.6° | 179.9° |
| C4 | C3 | C2 | C1 | 33.2° | 180.0° |
| C4 | C3 | C2 | H31C | 120.8° | 120.0° |
| C4 | C3 | C2 | H32C | 120.7° | 120.0° |
| C3 | C4 | C5 | H5 | 0.8° | 0.3° |
| C4 | C3 | H31C | H32C | 117.7° | 119.9° |
| C4 | C3 | C2 | H21C | 153.3° | 60.0° |
| C4 | C3 | C2 | H22C | 86.9° | 60.0° |
| C4 | N14 | C13 | C15 | 177.8° | 180.0° |
| N14 | C4 | C3 | C2 | 81.2° | 55.0° |
| N14 | C4 | C5 | H5 | 179.1° | 179.8° |
| N14 | C4 | C3 | H31C | 158.1° | 65.1° |
| N14 | C4 | C3 | H32C | 39.5° | 175.0° |
| C13 | C15 | H151 | H152 | 120.0° | 120.1° |
| C13 | C15 | H151 | H153 | 120.0° | 120.0° |
| C13 | C15 | H152 | H153 | 120.0° | 120.0° |
| N14 | C13 | C15 | H151 | 0.0° | 89.9° |
| N14 | C13 | C15 | H152 | 120.0° | 30.1° |
| N14 | C13 | C15 | H153 | 120.0° | 150.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | N12 | 0.3° | 0.1° |
| C8 | C9 | C10 | O11 | 179.1° | 179.9° |
| C9 | C10 | N12 | O11 | 179.4° | 179.8° |
| C10 | C9 | C8 | H8 | 179.7° | 179.9° |
| C9 | C10 | N12 | H12 | 178.6° | 179.9° |
| N12 | C10 | C9 | H9 | 179.6° | 180.0° |
| O11 | C10 | N12 | H12 | 1.9° | 0.1° |
| O11 | C10 | C9 | H9 | 0.9° | 0.1° |
| C1 | C2 | C3 | H21C | 120.1° | 120.0° |
| C1 | C2 | C3 | H22C | 120.1° | 120.0° |
| C1 | C2 | C3 | H31C | 154.0° | 59.9° |
| C1 | C2 | C3 | H32C | 87.5° | 60.1° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | H21C | H22C | 119.6° | 120.0° |
| C2 | C3 | H31C | H32C | 117.6° | 120.0° |
| C3 | C2 | C1 | H11C | 180.0° | 60.0° |
| C3 | C2 | C1 | H12C | 60.0° | 60.0° |
| C3 | C2 | C1 | H13C | 60.0° | 180.0° |
| C3 | C2 | H21C | H22C | 119.6° | 120.0° |
| H8 | C8 | C9 | H9 | 0.3° | 0.0° |
| H31C | C3 | C2 | H21C | 85.9° | 60.0° |
| H31C | C3 | C2 | H22C | 33.8° | 180.0° |
| H32C | C3 | C2 | H21C | 32.6° | 180.0° |
| H32C | C3 | C2 | H22C | 152.3° | 59.9° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | C2 | H21C | 59.9° | 60.0° |
| H11C | C1 | C2 | H22C | 59.8° | NaN° |
| H12C | C1 | C2 | H21C | 60.2° | 180.0° |
| H12C | C1 | C2 | H22C | 179.9° | 60.0° |
| H13C | C1 | C2 | H21C | 179.9° | 60.0° |
| H13C | C1 | C2 | H22C | 60.2° | 60.0° |
