UTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.50Å | |
| C10 | N15 | doub | 1.30Å | 1.31Å | Aromatic |
| C10 | N16 | sing | 1.36Å | 1.36Å | Aromatic |
| N15 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| C14 | N16 | sing | 1.46Å | 1.46Å | |
| N16 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C6 | 119.9° | 120.0° |
| C2 | C1 | C3 | 119.1° | 120.0° |
| C2 | C1 | H1 | 120.4° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C2 | C6 | C11 | 121.8° | 120.0° |
| C6 | C2 | H2 | 120.0° | 120.0° |
| C2 | C6 | H6 | 119.1° | 120.0° |
| C1 | C3 | C7 | 120.5° | 120.0° |
| C3 | C1 | H1 | 120.5° | 120.0° |
| C1 | C3 | H3 | 119.8° | 120.0° |
| C6 | C11 | C7 | 117.2° | 119.9° |
| C6 | C11 | C14 | 123.4° | 120.0° |
| C11 | C6 | H6 | 119.1° | 119.9° |
| C3 | C7 | C11 | 121.5° | 120.0° |
| C7 | C3 | H3 | 119.8° | 120.0° |
| C3 | C7 | H7 | 119.3° | 120.0° |
| C7 | C11 | C14 | 119.3° | 120.0° |
| C11 | C7 | H7 | 119.2° | 120.0° |
| C11 | C14 | N16 | 111.6° | 109.5° |
| C11 | C14 | H11 | 109.0° | 109.4° |
| C11 | C14 | H12 | 108.9° | 109.4° |
| N15 | C10 | N16 | 111.6° | 110.1° |
| C10 | N15 | C12 | 105.3° | 109.6° |
| N15 | C10 | H10 | 124.2° | 125.0° |
| C10 | N16 | C14 | 124.6° | 126.4° |
| C10 | N16 | C13 | 107.7° | 107.3° |
| N16 | C10 | H10 | 124.2° | 124.9° |
| N15 | C12 | C13 | 110.9° | 106.9° |
| N15 | C12 | C8 | 129.2° | 133.6° |
| C14 | N16 | C13 | 127.7° | 126.3° |
| N16 | C14 | H11 | 109.0° | 109.5° |
| N16 | C14 | H12 | 109.0° | 109.5° |
| N16 | C13 | C12 | 104.5° | 106.0° |
| N16 | C13 | C9 | 132.4° | 134.1° |
| C13 | C12 | C8 | 120.0° | 119.5° |
| C12 | C13 | C9 | 123.1° | 119.8° |
| C12 | C8 | C4 | 117.3° | 119.9° |
| C12 | C8 | H8 | 121.4° | 120.1° |
| C13 | C9 | C5 | 116.1° | 119.7° |
| C13 | C9 | H9 | 122.0° | 120.1° |
| C8 | C4 | C5 | 121.8° | 120.6° |
| C8 | C4 | H4 | 119.1° | 119.7° |
| C4 | C8 | H8 | 121.4° | 120.0° |
| C9 | C5 | C4 | 121.7° | 120.5° |
| C9 | C5 | H5 | 119.1° | 119.8° |
| C5 | C9 | H9 | 122.0° | 120.2° |
| C5 | C4 | H4 | 119.1° | 119.7° |
| C4 | C5 | H5 | 119.1° | 119.7° |
| H11 | C14 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C6 | H2 | 180.0° | 179.8° |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C6 | C11 | 0.6° | 0.1° |
| C2 | C1 | C3 | C7 | 0.6° | 0.4° |
| C2 | C1 | C3 | H3 | 179.3° | 179.7° |
| C1 | C2 | C6 | H6 | 179.4° | 179.9° |
| C6 | C2 | C1 | C3 | 1.3° | 0.1° |
| C2 | C6 | C11 | H6 | 180.0° | 180.0° |
| C2 | C6 | C11 | C7 | 0.8° | 0.4° |
| C2 | C6 | C11 | C14 | 179.9° | 180.0° |
| C6 | C2 | C1 | H1 | 178.7° | 179.8° |
| C1 | C3 | C7 | H3 | 180.0° | 179.9° |
| C1 | C3 | C7 | C11 | 0.8° | 0.7° |
| C3 | C1 | C2 | H2 | 178.7° | 179.9° |
| C1 | C3 | C7 | H7 | 179.2° | 179.9° |
| C6 | C11 | C7 | C3 | 1.5° | 0.6° |
| C6 | C11 | C7 | C14 | 179.2° | 179.7° |
| C6 | C11 | C14 | N16 | 18.3° | 90.0° |
| C11 | C6 | C2 | H2 | 179.4° | 179.9° |
| C6 | C11 | C7 | H7 | 178.5° | 179.9° |
| C6 | C11 | C14 | H11 | 102.1° | 150.0° |
| C6 | C11 | C14 | H12 | 138.6° | 30.1° |
| C3 | C7 | C11 | H7 | 180.0° | 179.3° |
| C3 | C7 | C11 | C14 | 179.4° | 179.7° |
| C7 | C3 | C1 | H1 | 179.4° | 180.0° |
| C7 | C11 | C14 | N16 | 160.9° | 90.3° |
| C11 | C7 | C3 | H3 | 179.3° | 179.4° |
| C7 | C11 | C6 | H6 | 179.2° | 179.6° |
| C7 | C11 | C14 | H11 | 78.8° | 29.7° |
| C7 | C11 | C14 | H12 | 40.5° | 149.6° |
| C11 | C14 | N16 | C10 | 96.2° | 95.0° |
| C11 | C14 | N16 | H11 | 120.3° | 120.0° |
| C11 | C14 | N16 | H12 | 120.3° | 120.0° |
| C11 | C14 | N16 | C13 | 80.7° | 86.7° |
| C14 | C11 | C6 | H6 | 0.1° | 0.0° |
| C14 | C11 | C7 | H7 | 0.6° | 0.4° |
| C11 | C14 | H11 | H12 | 119.0° | 119.9° |
| N15 | C10 | N16 | H10 | 180.0° | 179.1° |
| N15 | C10 | N16 | C14 | 177.5° | 180.0° |
| N15 | C10 | N16 | C13 | 0.1° | 1.4° |
| C10 | N15 | C12 | C13 | 0.4° | 0.0° |
| C10 | N15 | C12 | C8 | 178.3° | 179.0° |
| N16 | C10 | N15 | C12 | 0.2° | 0.9° |
| C10 | N16 | C14 | C13 | 176.9° | 178.3° |
| C10 | N16 | C13 | C12 | 0.3° | 1.3° |
| C10 | N16 | C13 | C9 | 179.1° | 179.7° |
| C10 | N16 | C14 | H11 | 24.1° | 145.0° |
| C10 | N16 | C14 | H12 | 143.5° | 25.0° |
| N15 | C12 | C13 | N16 | 0.4° | 0.9° |
| N15 | C12 | C13 | C8 | 178.8° | 179.2° |
| N15 | C12 | C13 | C9 | 179.1° | 180.0° |
| N15 | C12 | C8 | C4 | 179.9° | 179.4° |
| N15 | C12 | C8 | H8 | 0.1° | 0.5° |
| C12 | N15 | C10 | H10 | 179.8° | 179.9° |
| C14 | N16 | C13 | C12 | 177.6° | 179.9° |
| C14 | N16 | C13 | C9 | 1.8° | 1.1° |
| C14 | N16 | C10 | H10 | 2.5° | 0.9° |
| N16 | C14 | H11 | H12 | 119.1° | 120.1° |
| N16 | C13 | C12 | C9 | 179.5° | 179.1° |
| N16 | C13 | C12 | C8 | 178.4° | 180.0° |
| N16 | C13 | C9 | C5 | 180.0° | 179.4° |
| N16 | C13 | C9 | H9 | 0.0° | 0.7° |
| C13 | N16 | C10 | H10 | 179.9° | 179.5° |
| C13 | N16 | C14 | H11 | 159.0° | 33.3° |
| C13 | N16 | C14 | H12 | 39.7° | 153.3° |
| C13 | C12 | C8 | C4 | 1.5° | 0.5° |
| C12 | C13 | C9 | C5 | 0.6° | 0.6° |
| C13 | C12 | C8 | H8 | 178.5° | 179.4° |
| C12 | C13 | C9 | H9 | 179.4° | 179.5° |
| C8 | C12 | C13 | C9 | 2.1° | 0.8° |
| C12 | C8 | C4 | H8 | 180.0° | 179.9° |
| C12 | C8 | C4 | C5 | 0.4° | 0.0° |
| C12 | C8 | C4 | H4 | 179.6° | 179.7° |
| C13 | C9 | C5 | H9 | 180.0° | 179.9° |
| C13 | C9 | C5 | C4 | 1.4° | 0.0° |
| C13 | C9 | C5 | H5 | 178.6° | 180.0° |
| C8 | C4 | C5 | C9 | 2.0° | 0.3° |
| C8 | C4 | C5 | H4 | 180.0° | 179.7° |
| C8 | C4 | C5 | H5 | 178.0° | 179.7° |
| C9 | C5 | C4 | H5 | 180.0° | 180.0° |
| C9 | C5 | C4 | H4 | 178.0° | 180.0° |
| C5 | C4 | C8 | H8 | 179.6° | 180.0° |
| C4 | C5 | C9 | H9 | 178.6° | 179.9° |
| H1 | C1 | C2 | H2 | 1.3° | 0.4° |
| H1 | C1 | C3 | H3 | 0.6° | 0.0° |
| H2 | C2 | C6 | H6 | 0.6° | 0.1° |
| H3 | C3 | C7 | H7 | 0.7° | 0.1° |
| H4 | C4 | C5 | H5 | 1.9° | 0.0° |
| H4 | C4 | C8 | H8 | 0.4° | 0.3° |
| H5 | C5 | C9 | H9 | 1.4° | 0.1° |
