UTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.42Å | Aromatic |
| C12 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C16 | sing | 1.41Å | 1.44Å | Aromatic |
| C8 | C5 | sing | 1.48Å | 1.49Å | |
| C16 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N | C | trip | 1.14Å | 1.13Å | |
| C | C1 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.7° | 121.2° |
| C10 | C11 | C12 | 120.8° | 119.9° |
| C11 | C10 | H4 | 119.7° | 119.4° |
| C10 | C11 | H11 | 119.6° | 120.1° |
| C10 | C9 | C8 | 121.7° | 120.8° |
| C9 | C10 | H4 | 119.7° | 119.4° |
| C10 | C9 | H12 | 119.2° | 119.6° |
| C11 | C12 | C13 | 122.0° | 122.2° |
| C11 | C12 | C16 | 119.0° | 119.7° |
| C12 | C11 | H11 | 119.6° | 120.0° |
| C9 | C8 | C16 | 119.2° | 119.2° |
| C9 | C8 | C5 | 118.3° | 120.4° |
| C8 | C9 | H12 | 119.2° | 119.6° |
| C13 | C12 | C16 | 119.0° | 118.2° |
| C12 | C13 | C14 | 119.2° | 118.7° |
| C12 | C13 | H5 | 120.4° | 120.6° |
| C12 | C16 | C8 | 118.6° | 119.3° |
| C12 | C16 | C15 | 114.7° | 118.6° |
| C13 | C14 | N1 | 123.9° | 121.9° |
| C14 | C13 | H5 | 120.4° | 120.7° |
| C13 | C14 | H10 | 118.0° | 119.1° |
| C16 | C8 | C5 | 122.4° | 120.4° |
| C8 | C16 | C15 | 126.6° | 122.1° |
| C8 | C5 | C6 | 120.9° | 120.1° |
| C8 | C5 | C4 | 121.2° | 120.1° |
| C16 | C15 | N1 | 125.5° | 119.9° |
| C16 | C15 | H6 | 117.2° | 120.0° |
| C14 | N1 | C15 | 117.6° | 122.7° |
| N1 | C14 | H10 | 118.1° | 119.0° |
| C6 | C5 | C4 | 117.8° | 119.7° |
| C5 | C6 | C7 | 121.0° | 119.8° |
| C5 | C6 | H2 | 119.5° | 120.1° |
| C5 | C4 | C3 | 120.9° | 119.9° |
| C5 | C4 | H1 | 119.5° | 120.1° |
| N1 | C15 | H6 | 117.2° | 120.1° |
| C6 | C7 | C2 | 121.0° | 120.2° |
| C7 | C6 | H2 | 119.5° | 120.1° |
| C6 | C7 | H3 | 119.5° | 119.9° |
| C4 | C3 | C2 | 120.9° | 120.2° |
| C3 | C4 | H1 | 119.5° | 120.1° |
| C4 | C3 | H9 | 119.6° | 119.9° |
| C7 | C2 | C3 | 118.3° | 120.2° |
| C7 | C2 | C1 | 119.2° | 119.9° |
| C2 | C7 | H3 | 119.5° | 120.0° |
| C3 | C2 | C1 | 122.4° | 119.9° |
| C2 | C3 | H9 | 119.5° | 119.9° |
| C2 | C1 | C | 113.7° | 109.5° |
| C2 | C1 | H7 | 108.4° | 109.5° |
| C2 | C1 | H8 | 108.4° | 109.5° |
| N | C | C1 | 178.7° | 180.0° |
| C | C1 | H7 | 108.4° | 109.5° |
| C | C1 | H8 | 108.4° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C10 | C11 | C12 | C13 | 179.3° | 180.0° |
| C10 | C11 | C12 | C16 | 0.2° | 0.0° |
| C11 | C10 | C9 | H12 | 179.8° | 180.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.0° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C16 | 1.4° | 0.0° |
| C10 | C9 | C8 | C5 | 175.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.3° | 179.9° |
| C11 | C12 | C13 | C16 | 179.1° | 180.0° |
| C11 | C12 | C13 | C14 | 179.6° | 180.0° |
| C11 | C12 | C16 | C8 | 0.9° | 0.0° |
| C11 | C12 | C16 | C15 | 179.4° | 180.0° |
| C12 | C11 | C10 | H4 | 179.4° | 180.0° |
| C11 | C12 | C13 | H5 | 0.4° | 0.0° |
| C9 | C8 | C16 | C12 | 1.7° | 0.0° |
| C9 | C8 | C16 | C5 | 176.2° | 180.0° |
| C9 | C8 | C16 | C15 | 178.7° | 180.0° |
| C9 | C8 | C5 | C6 | 127.1° | 50.0° |
| C9 | C8 | C5 | C4 | 50.8° | 130.0° |
| C8 | C9 | C10 | H4 | 179.8° | 180.0° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C13 | C12 | C16 | C8 | 178.2° | 180.0° |
| C13 | C12 | C16 | C15 | 1.5° | 0.0° |
| C12 | C13 | C14 | N1 | 0.3° | 0.0° |
| C12 | C13 | C14 | H10 | 179.7° | 180.0° |
| C13 | C12 | C11 | H11 | 0.7° | 0.1° |
| C16 | C12 | C13 | C14 | 1.4° | 0.0° |
| C12 | C16 | C8 | C15 | 179.6° | 180.0° |
| C12 | C16 | C8 | C5 | 174.5° | 180.0° |
| C12 | C16 | C15 | N1 | 0.1° | 0.0° |
| C16 | C12 | C13 | H5 | 178.7° | 180.0° |
| C12 | C16 | C15 | H6 | 179.8° | 180.0° |
| C16 | C12 | C11 | H11 | 179.7° | 180.0° |
| C13 | C14 | N1 | H10 | 180.0° | 180.0° |
| C13 | C14 | N1 | C15 | 1.7° | 0.0° |
| C16 | C8 | C5 | C6 | 56.7° | 130.0° |
| C16 | C8 | C5 | C4 | 125.5° | 50.0° |
| C8 | C16 | C15 | N1 | 179.5° | 180.0° |
| C8 | C16 | C15 | H6 | 0.5° | 0.0° |
| C16 | C8 | C9 | H12 | 178.6° | 180.0° |
| C5 | C8 | C16 | C15 | 5.1° | 0.0° |
| C8 | C5 | C6 | C4 | 177.9° | 180.0° |
| C8 | C5 | C6 | C7 | 177.2° | 180.0° |
| C8 | C5 | C4 | C3 | 176.8° | 180.0° |
| C8 | C5 | C4 | H1 | 3.1° | 0.3° |
| C8 | C5 | C6 | H2 | 2.8° | 0.1° |
| C5 | C8 | C9 | H12 | 5.0° | 0.0° |
| C16 | C15 | N1 | C14 | 1.4° | 0.0° |
| C16 | C15 | N1 | H6 | 180.0° | 180.0° |
| N1 | C14 | C13 | H5 | 179.7° | 180.0° |
| C14 | N1 | C15 | H6 | 178.6° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.1° | 0.0° |
| C5 | C6 | C7 | C2 | 0.5° | 0.0° |
| C6 | C5 | C4 | H1 | 178.9° | 179.7° |
| C5 | C6 | C7 | H3 | 179.5° | 180.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | H2 | 179.3° | 179.9° |
| C5 | C4 | C3 | H9 | 179.7° | 179.7° |
| C15 | N1 | C14 | H10 | 178.3° | 180.0° |
| C6 | C7 | C2 | H3 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 1.4° | 0.0° |
| C6 | C7 | C2 | C1 | 176.6° | 180.0° |
| C4 | C3 | C2 | C7 | 1.0° | 0.0° |
| C4 | C3 | C2 | H9 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 177.0° | 180.0° |
| C7 | C2 | C3 | C1 | 177.9° | 180.0° |
| C7 | C2 | C1 | C | 119.4° | 90.0° |
| C2 | C7 | C6 | H2 | 179.5° | 179.9° |
| C7 | C2 | C1 | H7 | 1.2° | 30.0° |
| C7 | C2 | C1 | H8 | 119.9° | 150.0° |
| C7 | C2 | C3 | H9 | 179.0° | 179.7° |
| C3 | C2 | C1 | C | 58.5° | 90.0° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | C7 | H3 | 178.6° | 180.0° |
| C3 | C2 | C1 | H7 | 179.1° | 150.0° |
| C3 | C2 | C1 | H8 | 62.1° | 30.0° |
| C2 | C1 | C | N | 129.3° | 147.3° |
| C2 | C1 | C | H7 | 120.6° | 120.0° |
| C2 | C1 | C | H8 | 120.6° | 120.0° |
| C1 | C2 | C7 | H3 | 3.3° | 0.0° |
| C2 | C1 | H7 | H8 | 118.1° | 120.0° |
| C1 | C2 | C3 | H9 | 3.0° | 0.3° |
| N | C | C1 | H7 | 110.1° | 92.7° |
| N | C | C1 | H8 | 8.6° | 27.3° |
| C | C1 | H7 | H8 | 118.1° | 120.0° |
| H1 | C4 | C3 | H9 | 0.2° | 0.0° |
| H2 | C6 | C7 | H3 | 0.5° | 0.1° |
| H4 | C10 | C11 | H11 | 0.7° | 0.0° |
| H4 | C10 | C9 | H12 | 0.2° | 0.0° |
| H5 | C13 | C14 | H10 | 0.3° | 0.0° |
