T85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | I1 | sing | 2.10Å | 2.10Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.44Å | |
| N1 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.47Å | |
| C8 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.34Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | O1 | doub | 1.21Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.8° | 120.1° |
| C1 | C2 | C16 | 119.4° | 120.1° |
| C2 | C1 | H1 | 115.0° | 120.0° |
| C2 | C1 | O1 | 130.0° | 120.0° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C3 | C2 | C16 | 118.8° | 119.8° |
| C2 | C3 | H10 | 119.8° | 120.1° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C4 | C3 | H10 | 119.8° | 120.0° |
| C3 | C4 | H11 | 119.9° | 120.0° |
| C2 | C16 | I1 | 118.4° | 120.1° |
| C2 | C16 | C15 | 120.8° | 119.9° |
| C4 | C5 | C15 | 120.1° | 120.2° |
| C4 | C5 | N1 | 119.5° | 119.8° |
| C5 | C4 | H11 | 119.9° | 119.9° |
| I1 | C16 | C15 | 120.8° | 120.0° |
| C16 | C15 | C5 | 119.8° | 120.1° |
| C16 | C15 | H9 | 120.1° | 120.0° |
| C15 | C5 | N1 | 120.4° | 119.9° |
| C5 | C15 | H9 | 120.1° | 119.9° |
| C5 | N1 | C6 | 124.3° | 126.5° |
| C5 | N1 | C8 | 129.6° | 126.5° |
| C6 | N1 | C8 | 106.1° | 106.9° |
| N1 | C6 | C7 | 106.5° | 107.0° |
| N1 | C6 | H12 | 126.8° | 126.5° |
| N1 | C8 | C9 | 126.1° | 125.9° |
| N1 | C8 | N2 | 111.1° | 108.3° |
| C6 | C7 | N2 | 110.5° | 108.4° |
| C7 | C6 | H12 | 126.7° | 126.5° |
| C6 | C7 | H13 | 124.7° | 125.8° |
| C9 | C8 | N2 | 122.7° | 125.9° |
| C8 | C9 | C10 | 124.0° | 120.1° |
| C8 | C9 | C14 | 117.0° | 120.2° |
| C8 | N2 | C7 | 105.8° | 109.4° |
| C9 | C10 | C11 | 120.1° | 119.9° |
| C10 | C9 | C14 | 119.0° | 119.7° |
| C9 | C10 | H4 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.1° | 120.2° |
| C11 | C10 | H4 | 120.0° | 120.1° |
| C10 | C11 | H5 | 119.9° | 120.0° |
| N2 | C7 | H13 | 124.8° | 125.8° |
| C9 | C14 | C13 | 120.4° | 119.9° |
| C9 | C14 | H8 | 119.8° | 120.1° |
| C11 | C12 | C13 | 120.4° | 120.3° |
| C12 | C11 | H5 | 120.0° | 119.9° |
| C11 | C12 | H6 | 119.8° | 119.9° |
| C14 | C13 | C12 | 119.9° | 120.2° |
| C14 | C13 | H7 | 120.0° | 119.9° |
| C13 | C14 | H8 | 119.8° | 120.1° |
| C13 | C12 | H6 | 119.8° | 119.9° |
| C12 | C13 | H7 | 120.1° | 119.9° |
| H1 | C1 | O1 | 115.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C16 | 178.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.1° | 180.0° |
| C1 | C2 | C16 | I1 | 1.1° | 0.0° |
| C1 | C2 | C16 | C15 | 179.3° | 180.0° |
| C2 | C1 | H1 | O1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H10 | 0.9° | 0.0° |
| C2 | C3 | C4 | H10 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C3 | C2 | C16 | I1 | 179.1° | 180.0° |
| C3 | C2 | C16 | C15 | 1.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 0.0° |
| C2 | C3 | C4 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 0.3° | 179.7° |
| C4 | C3 | C2 | C16 | 1.1° | 0.0° |
| C3 | C4 | C5 | H11 | 180.0° | 179.8° |
| C3 | C4 | C5 | C15 | 1.0° | 0.5° |
| C3 | C4 | C5 | N1 | 179.0° | 180.0° |
| C2 | C16 | I1 | C15 | 179.6° | 179.9° |
| C2 | C16 | C15 | C5 | 0.3° | 0.3° |
| C16 | C2 | C1 | H1 | 1.8° | 180.0° |
| C2 | C16 | C15 | H9 | 179.7° | 180.0° |
| C16 | C2 | C3 | H10 | 178.9° | 180.0° |
| C16 | C2 | C1 | O1 | 178.3° | 0.3° |
| C4 | C5 | C15 | C16 | 0.9° | 0.5° |
| C4 | C5 | C15 | N1 | 177.9° | 179.6° |
| C4 | C5 | N1 | C6 | 66.6° | 56.7° |
| C4 | C5 | N1 | C8 | 111.7° | 123.3° |
| C4 | C5 | C15 | H9 | 179.1° | 179.8° |
| C5 | C4 | C3 | H10 | 180.0° | 179.8° |
| I1 | C16 | C15 | C5 | 179.9° | 179.8° |
| I1 | C16 | C15 | H9 | 0.1° | 0.1° |
| C16 | C15 | C5 | H9 | 180.0° | 179.7° |
| C16 | C15 | C5 | N1 | 178.8° | 179.9° |
| C15 | C5 | N1 | C6 | 111.4° | 122.8° |
| C15 | C5 | N1 | C8 | 70.3° | 57.2° |
| C15 | C5 | C4 | H11 | 179.0° | 179.7° |
| C5 | N1 | C6 | C8 | 178.7° | 180.0° |
| C5 | N1 | C6 | C7 | 178.4° | 180.0° |
| C5 | N1 | C8 | C9 | 1.1° | 0.2° |
| C5 | N1 | C8 | N2 | 177.9° | 179.8° |
| N1 | C5 | C15 | H9 | 1.2° | 0.2° |
| N1 | C5 | C4 | H11 | 1.0° | 0.1° |
| C5 | N1 | C6 | H12 | 1.6° | 0.3° |
| N1 | C6 | C7 | H12 | 180.0° | 179.7° |
| C6 | N1 | C8 | C9 | 177.5° | 179.9° |
| C6 | N1 | C8 | N2 | 0.7° | 0.3° |
| N1 | C6 | C7 | N2 | 0.2° | 0.3° |
| N1 | C6 | C7 | H13 | 179.8° | 179.8° |
| C8 | N1 | C6 | C7 | 0.3° | 0.0° |
| N1 | C8 | C9 | N2 | 176.5° | 179.5° |
| N1 | C8 | C9 | C10 | 54.5° | 20.6° |
| N1 | C8 | N2 | C7 | 0.8° | 0.4° |
| N1 | C8 | C9 | C14 | 124.7° | 159.4° |
| C8 | N1 | C6 | H12 | 179.7° | 179.7° |
| C6 | C7 | N2 | C8 | 0.6° | 0.4° |
| C6 | C7 | N2 | H13 | 180.0° | 179.9° |
| C8 | C9 | C10 | C14 | 179.2° | 180.0° |
| C8 | C9 | C10 | C11 | 179.5° | 180.0° |
| C9 | C8 | N2 | C7 | 177.8° | 180.0° |
| C8 | C9 | C14 | C13 | 179.6° | 179.9° |
| C8 | C9 | C10 | H4 | 0.5° | 0.3° |
| C8 | C9 | C14 | H8 | 0.4° | 0.1° |
| N2 | C8 | C9 | C10 | 129.0° | 159.9° |
| N2 | C8 | C9 | C14 | 51.8° | 20.1° |
| C8 | N2 | C7 | H13 | 179.4° | 179.6° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C14 | C13 | 0.4° | 0.1° |
| C9 | C10 | C11 | H5 | 179.8° | 180.0° |
| C10 | C9 | C14 | H8 | 179.6° | 179.9° |
| C11 | C10 | C9 | C14 | 0.3° | 0.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H6 | 179.8° | 180.0° |
| N2 | C7 | C6 | H12 | 179.8° | 180.0° |
| C9 | C14 | C13 | H8 | 180.0° | 179.8° |
| C9 | C14 | C13 | C12 | 0.4° | 0.1° |
| C14 | C9 | C10 | H4 | 179.7° | 179.7° |
| C9 | C14 | C13 | H7 | 179.6° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | H4 | 179.8° | 179.7° |
| C11 | C12 | C13 | H7 | 179.7° | 180.0° |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C14 | C13 | C12 | H6 | 179.7° | 180.0° |
| C13 | C12 | C11 | H5 | 179.8° | 179.9° |
| C12 | C13 | C14 | H8 | 179.6° | 179.9° |
| H4 | C10 | C11 | H5 | 0.2° | 0.3° |
| H5 | C11 | C12 | H6 | 0.2° | 0.0° |
| H6 | C12 | C13 | H7 | 0.3° | 0.0° |
| H7 | C13 | C14 | H8 | 0.4° | 0.1° |
| H10 | C3 | C4 | H11 | 0.0° | 0.0° |
| H12 | C6 | C7 | H13 | 0.2° | 0.1° |
