U3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| O17 | C16 | doub | 1.21Å | 1.26Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C16 | O18 | sing | 1.34Å | 1.28Å | |
| C16 | C15 | sing | 1.51Å | 1.54Å | |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C05 | O04 | sing | 1.36Å | 1.41Å | |
| C01 | C02 | trip | 1.17Å | 1.19Å | |
| C02 | C03 | sing | 1.47Å | 1.53Å | |
| C03 | O04 | sing | 1.43Å | 1.41Å | |
| C01 | H1 | sing | 1.05Å | 1.06Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 120.2° | 120.2° |
| C08 | C07 | C06 | 120.0° | 120.0° |
| C08 | C07 | H5 | 120.0° | 120.0° |
| C07 | C08 | H6 | 119.9° | 119.9° |
| C08 | C09 | C10 | 120.0° | 120.0° |
| C09 | C08 | H6 | 119.9° | 119.9° |
| C08 | C09 | H7 | 120.0° | 120.0° |
| C07 | C06 | C05 | 120.1° | 120.0° |
| C07 | C06 | H4 | 119.9° | 120.0° |
| C06 | C07 | H5 | 120.0° | 119.9° |
| C09 | C10 | C05 | 119.9° | 120.0° |
| C09 | C10 | C11 | 118.7° | 120.0° |
| C10 | C09 | H7 | 120.0° | 120.0° |
| O17 | C16 | O18 | 120.7° | 120.0° |
| O17 | C16 | C15 | 119.7° | 120.0° |
| C15 | C14 | C13 | 114.1° | 109.5° |
| C14 | C15 | C16 | 114.0° | 109.5° |
| C15 | C14 | H14 | 108.3° | 109.4° |
| C15 | C14 | H15 | 108.3° | 109.5° |
| C14 | C15 | H16 | 108.3° | 109.4° |
| C14 | C15 | H17 | 108.4° | 109.5° |
| C14 | C13 | C12 | 111.3° | 109.5° |
| C14 | C13 | H12 | 109.0° | 109.5° |
| C14 | C13 | H13 | 109.0° | 109.5° |
| C13 | C14 | H14 | 108.3° | 109.5° |
| C13 | C14 | H15 | 108.3° | 109.5° |
| C13 | C12 | C11 | 111.6° | 109.5° |
| C13 | C12 | H10 | 108.9° | 109.4° |
| C13 | C12 | H11 | 108.9° | 109.5° |
| C12 | C13 | H12 | 109.0° | 109.4° |
| C12 | C13 | H13 | 109.0° | 109.5° |
| C12 | C11 | C10 | 113.3° | 109.5° |
| C12 | C11 | H8 | 108.5° | 109.4° |
| C12 | C11 | H9 | 108.5° | 109.5° |
| C11 | C12 | H10 | 108.9° | 109.5° |
| C11 | C12 | H11 | 108.9° | 109.5° |
| O18 | C16 | C15 | 119.6° | 120.0° |
| C16 | O18 | H18 | 109.5° | 117.0° |
| C16 | C15 | H16 | 108.3° | 109.5° |
| C16 | C15 | H17 | 108.3° | 109.5° |
| C06 | C05 | C10 | 119.8° | 119.9° |
| C06 | C05 | O04 | 118.8° | 120.1° |
| C05 | C06 | H4 | 119.9° | 120.0° |
| C05 | C10 | C11 | 121.4° | 120.0° |
| C10 | C05 | O04 | 121.4° | 120.1° |
| C10 | C11 | H8 | 108.5° | 109.5° |
| C10 | C11 | H9 | 108.5° | 109.5° |
| C05 | O04 | C03 | 114.6° | 117.0° |
| C01 | C02 | C03 | 178.9° | 180.0° |
| C02 | C01 | H1 | 180.0° | 179.9° |
| C02 | C03 | O04 | 108.7° | 109.5° |
| C02 | C03 | H2 | 109.7° | 109.4° |
| C02 | C03 | H3 | 109.7° | 109.5° |
| O04 | C03 | H2 | 109.7° | 109.5° |
| O04 | C03 | H3 | 109.7° | 109.5° |
| H2 | C03 | H3 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H6 | 180.0° | 180.0° |
| C08 | C07 | C06 | H5 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 1.0° | 0.3° |
| C08 | C07 | C06 | C05 | 1.0° | 0.0° |
| C08 | C07 | C06 | H4 | 179.0° | 180.0° |
| C07 | C08 | C09 | H7 | 179.1° | 180.0° |
| C09 | C08 | C07 | C06 | 1.0° | 0.1° |
| C08 | C09 | C10 | H7 | 180.0° | 179.7° |
| C08 | C09 | C10 | C05 | 0.8° | 0.6° |
| C08 | C09 | C10 | C11 | 179.6° | 179.9° |
| C09 | C08 | C07 | H5 | 179.0° | 180.0° |
| C07 | C06 | C05 | H4 | 180.0° | 179.9° |
| C07 | C06 | C05 | C10 | 0.8° | 0.3° |
| C07 | C06 | C05 | O04 | 178.7° | 180.0° |
| C06 | C07 | C08 | H6 | 179.0° | 180.0° |
| C09 | C10 | C11 | C12 | 61.0° | 95.0° |
| C09 | C10 | C05 | C06 | 0.7° | 0.5° |
| C09 | C10 | C05 | C11 | 179.6° | 179.5° |
| C09 | C10 | C05 | O04 | 178.6° | 179.7° |
| C10 | C09 | C08 | H6 | 179.1° | 179.7° |
| C09 | C10 | C11 | H8 | 178.4° | 24.9° |
| C09 | C10 | C11 | H9 | 59.6° | 145.0° |
| O17 | C16 | C15 | C14 | 24.6° | 0.0° |
| O17 | C16 | O18 | C15 | 179.8° | 180.0° |
| O17 | C16 | C15 | H16 | 96.1° | 120.0° |
| O17 | C16 | C15 | H17 | 145.3° | 120.0° |
| O17 | C16 | O18 | H18 | 0.0° | 0.0° |
| C15 | C14 | C13 | H14 | 120.7° | 119.9° |
| C15 | C14 | C13 | H15 | 120.7° | 120.0° |
| C15 | C14 | C13 | C12 | 177.9° | 180.0° |
| C14 | C15 | C16 | O18 | 155.2° | 180.0° |
| C14 | C15 | C16 | H16 | 120.7° | 120.0° |
| C14 | C15 | C16 | H17 | 120.7° | 120.0° |
| C15 | C14 | C13 | H12 | 61.9° | 60.0° |
| C15 | C14 | C13 | H13 | 57.6° | 60.0° |
| C15 | C14 | H14 | H15 | 117.9° | 120.0° |
| C14 | C15 | H16 | H17 | 118.0° | 120.0° |
| C14 | C13 | C12 | H12 | 120.3° | 120.0° |
| C14 | C13 | C12 | H13 | 120.3° | 120.1° |
| C14 | C13 | C12 | C11 | 152.1° | 180.0° |
| C13 | C14 | C15 | C16 | 92.5° | 180.0° |
| C14 | C13 | C12 | H10 | 87.6° | 60.0° |
| C14 | C13 | C12 | H11 | 31.8° | 59.9° |
| C14 | C13 | H12 | H13 | 119.2° | 120.0° |
| C13 | C14 | H14 | H15 | 117.9° | 120.0° |
| C13 | C14 | C15 | H16 | 28.1° | 60.0° |
| C13 | C14 | C15 | H17 | 146.8° | 60.0° |
| C13 | C12 | C11 | H10 | 120.3° | 120.0° |
| C13 | C12 | C11 | H11 | 120.3° | 120.0° |
| C13 | C12 | C11 | C10 | 159.1° | 180.0° |
| C13 | C12 | C11 | H8 | 38.6° | 60.0° |
| C13 | C12 | C11 | H9 | 80.3° | 59.9° |
| C13 | C12 | H10 | H11 | 119.0° | 120.0° |
| C12 | C13 | H12 | H13 | 119.2° | 120.0° |
| C12 | C13 | C14 | H14 | 57.2° | 60.1° |
| C12 | C13 | C14 | H15 | 61.5° | 60.0° |
| C12 | C11 | C10 | C05 | 119.4° | 84.5° |
| C12 | C11 | C10 | H8 | 120.6° | 119.9° |
| C12 | C11 | C10 | H9 | 120.6° | 120.0° |
| C12 | C11 | H8 | H9 | 118.3° | 119.9° |
| C11 | C12 | H10 | H11 | 119.0° | 120.0° |
| C11 | C12 | C13 | H12 | 31.8° | 60.0° |
| C11 | C12 | C13 | H13 | 87.6° | 59.9° |
| O18 | C16 | C15 | H16 | 84.1° | 60.0° |
| O18 | C16 | C15 | H17 | 34.5° | 60.0° |
| C16 | C15 | C14 | H14 | 28.2° | 60.0° |
| C16 | C15 | C14 | H15 | 146.8° | 60.0° |
| C16 | C15 | H16 | H17 | 117.9° | 120.0° |
| C15 | C16 | O18 | H18 | 179.7° | 180.0° |
| C06 | C05 | C10 | O04 | 177.8° | 179.8° |
| C06 | C05 | C10 | C11 | 179.6° | 180.0° |
| C06 | C05 | O04 | C03 | 85.1° | 0.0° |
| C05 | C06 | C07 | H5 | 179.0° | 180.0° |
| C10 | C05 | O04 | C03 | 92.7° | 179.7° |
| C10 | C05 | C06 | H4 | 179.2° | 179.8° |
| C05 | C10 | C09 | H7 | 179.2° | 179.7° |
| C05 | C10 | C11 | H8 | 1.2° | 155.6° |
| C05 | C10 | C11 | H9 | 120.0° | 35.5° |
| C11 | C10 | C05 | O04 | 1.8° | 0.2° |
| C11 | C10 | C09 | H7 | 0.4° | 0.2° |
| C10 | C11 | H8 | H9 | 118.2° | 120.1° |
| C10 | C11 | C12 | H10 | 80.5° | 60.0° |
| C10 | C11 | C12 | H11 | 38.8° | 60.0° |
| C05 | O04 | C03 | C02 | 91.8° | 180.0° |
| C05 | O04 | C03 | H2 | 148.3° | 60.1° |
| C05 | O04 | C03 | H3 | 28.1° | 60.0° |
| O04 | C05 | C06 | H4 | 1.3° | 0.0° |
| C01 | C02 | C03 | O04 | 42.1° | 11.2° |
| C01 | C02 | C03 | H2 | 162.0° | 131.2° |
| C01 | C02 | C03 | H3 | 77.7° | 108.9° |
| C02 | C03 | O04 | H2 | 119.9° | 119.9° |
| C02 | C03 | O04 | H3 | 119.9° | 120.0° |
| C03 | C02 | C01 | H1 | 60.6° | 136.2° |
| C02 | C03 | H2 | H3 | 120.3° | 119.9° |
| O04 | C03 | H2 | H3 | 120.4° | 120.1° |
| H4 | C06 | C07 | H5 | 1.0° | 0.0° |
| H5 | C07 | C08 | H6 | 1.0° | 0.0° |
| H6 | C08 | C09 | H7 | 0.9° | 0.0° |
| H8 | C11 | C12 | H10 | 158.9° | 180.0° |
| H8 | C11 | C12 | H11 | 81.7° | 60.0° |
| H9 | C11 | C12 | H10 | 40.0° | 60.1° |
| H9 | C11 | C12 | H11 | 159.4° | 180.0° |
| H10 | C12 | C13 | H12 | 152.1° | 180.0° |
| H10 | C12 | C13 | H13 | 32.7° | 60.1° |
| H11 | C12 | C13 | H12 | 88.5° | 60.1° |
| H11 | C12 | C13 | H13 | 152.0° | 180.0° |
| H12 | C13 | C14 | H14 | 177.5° | 180.0° |
| H12 | C13 | C14 | H15 | 58.8° | 60.0° |
| H13 | C13 | C14 | H14 | 63.1° | 60.0° |
| H13 | C13 | C14 | H15 | 178.2° | 180.0° |
| H14 | C14 | C15 | H16 | 148.8° | 180.0° |
| H14 | C14 | C15 | H17 | 92.5° | 60.0° |
| H15 | C14 | C15 | H16 | 92.5° | 60.0° |
| H15 | C14 | C15 | H17 | 26.2° | 180.0° |
