T5D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.39Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | N | doub | 1.32Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C7 | sing | 1.54Å | 1.53Å | |
| C7 | C8 | sing | 1.55Å | 1.53Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C10 | C1 | sing | 1.54Å | 1.54Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 109.1° | 109.5° |
| O | C | H2 | 109.6° | 109.5° |
| O | C | H1 | 109.6° | 109.5° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | C2 | 110.1° | 110.0° |
| C | C1 | C7 | 110.6° | 110.0° |
| C | C1 | C10 | 109.6° | 110.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.6° | 109.5° |
| C1 | C2 | N | 119.2° | 119.6° |
| C1 | C2 | C6 | 118.8° | 119.6° |
| C2 | C1 | C7 | 111.7° | 110.1° |
| C2 | C1 | C10 | 111.2° | 110.0° |
| C2 | N | C3 | 117.0° | 121.8° |
| N | C2 | C6 | 122.0° | 120.8° |
| N | C3 | C4 | 123.5° | 120.8° |
| N | C3 | H3 | 118.3° | 119.7° |
| C3 | C4 | C5 | 118.7° | 119.1° |
| C3 | C4 | H4 | 120.6° | 120.4° |
| C4 | C3 | H3 | 118.2° | 119.6° |
| C4 | C5 | C6 | 119.6° | 118.5° |
| C5 | C4 | H4 | 120.7° | 120.4° |
| C4 | C5 | H5 | 120.2° | 120.7° |
| C5 | C6 | C2 | 119.3° | 119.2° |
| C6 | C5 | H5 | 120.2° | 120.8° |
| C5 | C6 | H6 | 120.4° | 120.4° |
| C2 | C6 | H6 | 120.3° | 120.4° |
| C1 | C7 | C8 | 106.7° | 104.2° |
| C7 | C1 | C10 | 103.4° | 106.6° |
| C1 | C7 | H7 | 110.1° | 110.5° |
| C1 | C7 | H8 | 110.2° | 110.6° |
| C7 | C8 | C9 | 106.9° | 102.8° |
| C8 | C7 | H7 | 110.2° | 110.5° |
| C8 | C7 | H8 | 110.2° | 110.6° |
| C7 | C8 | H9 | 110.1° | 110.8° |
| C7 | C8 | H10 | 110.1° | 110.8° |
| C8 | C9 | C10 | 105.4° | 104.2° |
| C9 | C8 | H9 | 110.1° | 110.8° |
| C9 | C8 | H10 | 110.1° | 110.8° |
| C8 | C9 | H11 | 110.5° | 110.5° |
| C8 | C9 | H12 | 110.5° | 110.5° |
| C9 | C10 | C1 | 104.1° | 106.6° |
| C9 | C10 | H14 | 110.8° | 110.1° |
| C9 | C10 | H13 | 110.8° | 110.1° |
| C10 | C9 | H11 | 110.5° | 110.5° |
| C10 | C9 | H12 | 110.5° | 110.5° |
| C1 | C10 | H14 | 110.8° | 110.0° |
| C1 | C10 | H13 | 110.8° | 110.0° |
| H7 | C7 | H8 | 109.5° | 110.4° |
| H9 | C8 | H10 | 109.5° | 110.8° |
| H14 | C10 | H13 | 109.5° | 110.0° |
| H2 | C | H1 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | H2 | 119.9° | 120.0° |
| O | C | C1 | H1 | 119.9° | 120.1° |
| O | C | C1 | C2 | 45.3° | 58.6° |
| O | C | C1 | C7 | 169.3° | 62.9° |
| O | C | C1 | C10 | 77.3° | 180.0° |
| O | C | H2 | H1 | 120.2° | 120.0° |
| C | C1 | C2 | C7 | 123.3° | 121.4° |
| C | C1 | C2 | C10 | 121.7° | 121.4° |
| C | C1 | C2 | N | 103.5° | 106.4° |
| C | C1 | C2 | C6 | 76.9° | 73.6° |
| C | C1 | C7 | C10 | 117.3° | 119.3° |
| C | C1 | C7 | C8 | 91.3° | 95.7° |
| C | C1 | C10 | C9 | 81.4° | 119.3° |
| C | C1 | C7 | H7 | 28.3° | 145.6° |
| C | C1 | C7 | H8 | 149.2° | 23.1° |
| C | C1 | C10 | H14 | 37.7° | 121.4° |
| C | C1 | C10 | H13 | 159.5° | 0.1° |
| C1 | C | H2 | H1 | 120.2° | 120.0° |
| C1 | C | O | H | 180.0° | 180.0° |
| C1 | C2 | N | C6 | 179.5° | 180.0° |
| C1 | C2 | N | C3 | 178.4° | 179.8° |
| C1 | C2 | C6 | C5 | 178.4° | 180.0° |
| C2 | C1 | C7 | C10 | 119.7° | 119.3° |
| C2 | C1 | C7 | C8 | 145.7° | 142.9° |
| C2 | C1 | C10 | C9 | 156.6° | 119.3° |
| C1 | C2 | C6 | H6 | 1.6° | 0.0° |
| C2 | C1 | C7 | H7 | 94.7° | 24.2° |
| C2 | C1 | C7 | H8 | 26.1° | 98.3° |
| C2 | C1 | C10 | H14 | 84.2° | 0.0° |
| C2 | C1 | C10 | H13 | 37.5° | 121.3° |
| C2 | C1 | C | H2 | 165.2° | 61.4° |
| C2 | C1 | C | H1 | 74.7° | 178.6° |
| C2 | N | C3 | C4 | 0.2° | 0.5° |
| N | C2 | C6 | C5 | 1.2° | 0.0° |
| N | C2 | C1 | C7 | 133.2° | 132.2° |
| N | C2 | C1 | C10 | 18.2° | 15.0° |
| N | C2 | C6 | H6 | 178.8° | 180.0° |
| C2 | N | C3 | H3 | 179.8° | 179.9° |
| N | C3 | C4 | H3 | 180.0° | 179.6° |
| N | C3 | C4 | C5 | 0.6° | 0.5° |
| C3 | N | C2 | C6 | 1.1° | 0.2° |
| N | C3 | C4 | H4 | 179.4° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C3 | C4 | C5 | H5 | 179.5° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C5 | C6 | C2 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C6 | C2 | C1 | C7 | 46.4° | 47.8° |
| C6 | C2 | C1 | C10 | 161.4° | 165.0° |
| C2 | C6 | C5 | H5 | 179.7° | 179.9° |
| C1 | C7 | C8 | H7 | 119.6° | 118.7° |
| C1 | C7 | C8 | H8 | 119.6° | 118.8° |
| C1 | C7 | C8 | C9 | 5.7° | 37.9° |
| C7 | C1 | C10 | C9 | 36.5° | 0.0° |
| C1 | C7 | H7 | H8 | 121.3° | 122.6° |
| C1 | C7 | C8 | H9 | 113.9° | 80.4° |
| C1 | C7 | C8 | H10 | 125.3° | 156.3° |
| C7 | C1 | C10 | H14 | 155.7° | 119.3° |
| C7 | C1 | C10 | H13 | 82.6° | 119.3° |
| C7 | C1 | C | H2 | 70.8° | 177.1° |
| C7 | C1 | C | H1 | 49.3° | 57.2° |
| C7 | C8 | C9 | H9 | 119.6° | 118.3° |
| C7 | C8 | C9 | H10 | 119.6° | 118.3° |
| C7 | C8 | C9 | C10 | 17.2° | 38.0° |
| C8 | C7 | C1 | C10 | 26.0° | 23.6° |
| C8 | C7 | H7 | H8 | 121.3° | 122.6° |
| C7 | C8 | H9 | H10 | 121.2° | 123.3° |
| C7 | C8 | C9 | H11 | 102.2° | 156.6° |
| C7 | C8 | C9 | H12 | 136.6° | 80.7° |
| C8 | C9 | C10 | H11 | 119.4° | 118.7° |
| C8 | C9 | C10 | H12 | 119.3° | 118.7° |
| C8 | C9 | C10 | C1 | 33.4° | 23.6° |
| C9 | C8 | C7 | H7 | 125.3° | 80.7° |
| C9 | C8 | C7 | H8 | 113.9° | 156.8° |
| C9 | C8 | H9 | H10 | 121.2° | 123.3° |
| C8 | C9 | C10 | H14 | 152.6° | 142.9° |
| C8 | C9 | C10 | H13 | 85.7° | 95.7° |
| C8 | C9 | H11 | H12 | 121.9° | 122.7° |
| C9 | C10 | C1 | H14 | 119.1° | 119.3° |
| C9 | C10 | C1 | H13 | 119.1° | 119.3° |
| C10 | C9 | C8 | H9 | 136.8° | 80.4° |
| C10 | C9 | C8 | H10 | 102.4° | 156.3° |
| C9 | C10 | H14 | H13 | 122.5° | 121.5° |
| C10 | C9 | H11 | H12 | 121.9° | 122.6° |
| C10 | C1 | C7 | H7 | 145.6° | 95.1° |
| C10 | C1 | C7 | H8 | 93.5° | 142.4° |
| C1 | C10 | H14 | H13 | 122.5° | 121.3° |
| C10 | C1 | C | H2 | 42.6° | 60.0° |
| C10 | C1 | C | H1 | 162.7° | 60.0° |
| C1 | C10 | C9 | H11 | 85.9° | 142.3° |
| C1 | C10 | C9 | H12 | 152.8° | 95.1° |
| H4 | C4 | C5 | H5 | 0.5° | 0.1° |
| H4 | C4 | C3 | H3 | 0.6° | 0.2° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H7 | C7 | C8 | H9 | 5.7° | 160.9° |
| H7 | C7 | C8 | H10 | 115.1° | 37.6° |
| H8 | C7 | C8 | H9 | 126.5° | 38.4° |
| H8 | C7 | C8 | H10 | 5.7° | 84.9° |
| H9 | C8 | C9 | H11 | 17.4° | 38.3° |
| H9 | C8 | C9 | H12 | 103.8° | 160.9° |
| H10 | C8 | C9 | H11 | 138.3° | 85.1° |
| H10 | C8 | C9 | H12 | 17.0° | 37.6° |
| H14 | C10 | C9 | H11 | 33.2° | 98.4° |
| H14 | C10 | C9 | H12 | 88.1° | 24.2° |
| H13 | C10 | C9 | H11 | 155.0° | 23.0° |
| H13 | C10 | C9 | H12 | 33.7° | 145.6° |
| H2 | C | O | H | 60.1° | 60.0° |
| H1 | C | O | H | 60.1° | 60.0° |
