V85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.31Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.53Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.52Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.33Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.32Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.54Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | C02 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | doub | 1.38Å | 1.52Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.32Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.32Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.54Å | |
| C02 | S01 | sing | 1.81Å | 1.86Å | |
| C03 | O11 | doub | 1.21Å | 1.19Å | |
| C03 | N04 | sing | 1.35Å | 1.45Å | |
| N04 | C05 | sing | 1.40Å | 1.44Å | |
| C05 | C10 | doub | 1.39Å | 1.53Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.52Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.31Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| N04 | H14 | sing | 0.97Å | 1.00Å | |
| S01 | H15 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C16 | C15 | C14 | 121.0° | 120.0° |
| C16 | C15 | H2 | 119.5° | 120.0° |
| C15 | C16 | H12 | 120.0° | 120.0° |
| C16 | C17 | C18 | 119.1° | 120.0° |
| C16 | C17 | H3 | 120.5° | 120.0° |
| C17 | C16 | H12 | 120.0° | 120.0° |
| C15 | C14 | C13 | 119.9° | 120.0° |
| C14 | C15 | H2 | 119.5° | 120.0° |
| C15 | C14 | H11 | 120.1° | 120.0° |
| C17 | C18 | C13 | 120.7° | 120.0° |
| C18 | C17 | H3 | 120.4° | 120.0° |
| C17 | C18 | H13 | 119.7° | 120.0° |
| C14 | C13 | C18 | 119.4° | 120.0° |
| C14 | C13 | C12 | 122.5° | 120.0° |
| C13 | C14 | H11 | 120.0° | 120.0° |
| C18 | C13 | C12 | 118.0° | 120.0° |
| C13 | C18 | H13 | 119.6° | 120.0° |
| C13 | C12 | C02 | 113.4° | 109.5° |
| C13 | C12 | H9 | 108.5° | 109.5° |
| C13 | C12 | H10 | 108.5° | 109.5° |
| C12 | C02 | C03 | 111.2° | 109.5° |
| C12 | C02 | S01 | 113.3° | 109.5° |
| C12 | C02 | H4 | 108.5° | 109.5° |
| C02 | C12 | H9 | 108.5° | 109.4° |
| C02 | C12 | H10 | 108.5° | 109.5° |
| C07 | C06 | C05 | 119.9° | 119.9° |
| C06 | C07 | C08 | 119.3° | 120.1° |
| C07 | C06 | H5 | 120.0° | 120.0° |
| C06 | C07 | H6 | 120.3° | 120.0° |
| C06 | C05 | N04 | 119.4° | 120.1° |
| C06 | C05 | C10 | 120.6° | 119.8° |
| C05 | C06 | H5 | 120.1° | 120.0° |
| C07 | C08 | C09 | 120.3° | 120.1° |
| C08 | C07 | H6 | 120.3° | 119.9° |
| C07 | C08 | H7 | 119.8° | 120.0° |
| C03 | C02 | S01 | 110.1° | 109.4° |
| C02 | C03 | O11 | 120.6° | 119.9° |
| C02 | C03 | N04 | 119.2° | 120.0° |
| C03 | C02 | H4 | 108.4° | 109.5° |
| S01 | C02 | H4 | 105.1° | 109.5° |
| C02 | S01 | H15 | 102.0° | 103.0° |
| O11 | C03 | N04 | 120.2° | 120.1° |
| C03 | N04 | C05 | 122.4° | 120.0° |
| C03 | N04 | H14 | 118.8° | 120.0° |
| N04 | C05 | C10 | 120.0° | 120.1° |
| C05 | N04 | H14 | 118.8° | 120.0° |
| C05 | C10 | C09 | 119.1° | 119.9° |
| C05 | C10 | H1 | 120.4° | 120.0° |
| C08 | C09 | C10 | 120.7° | 120.1° |
| C09 | C08 | H7 | 119.9° | 119.9° |
| C08 | C09 | H8 | 119.7° | 120.0° |
| C09 | C10 | H1 | 120.5° | 120.1° |
| C10 | C09 | H8 | 119.6° | 120.0° |
| H9 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H12 | 180.0° | 179.8° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.3° |
| C16 | C15 | C14 | C13 | 1.1° | 0.0° |
| C15 | C16 | C17 | H3 | 179.7° | 179.7° |
| C16 | C15 | C14 | H11 | 178.9° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.3° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.1° | 0.0° |
| C17 | C16 | C15 | H2 | 179.9° | 179.8° |
| C16 | C17 | C18 | H13 | 179.9° | 180.0° |
| C15 | C14 | C13 | H11 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 1.5° | 0.3° |
| C15 | C14 | C13 | C12 | 179.1° | 180.0° |
| C14 | C15 | C16 | H12 | 179.9° | 180.0° |
| C17 | C18 | C13 | C14 | 1.1° | 0.3° |
| C17 | C18 | C13 | H13 | 180.0° | 180.0° |
| C17 | C18 | C13 | C12 | 179.5° | 180.0° |
| C18 | C17 | C16 | H12 | 179.7° | 180.0° |
| C14 | C13 | C18 | C12 | 179.4° | 179.7° |
| C14 | C13 | C12 | C02 | 48.0° | 90.0° |
| C13 | C14 | C15 | H2 | 178.9° | 180.0° |
| C14 | C13 | C12 | H9 | 72.6° | 150.0° |
| C14 | C13 | C12 | H10 | 168.6° | 30.0° |
| C14 | C13 | C18 | H13 | 178.9° | 179.7° |
| C18 | C13 | C12 | C02 | 132.6° | 90.3° |
| C13 | C18 | C17 | H3 | 179.9° | 180.0° |
| C18 | C13 | C12 | H9 | 106.8° | 29.7° |
| C18 | C13 | C12 | H10 | 12.0° | 149.7° |
| C18 | C13 | C14 | H11 | 178.5° | 179.8° |
| C13 | C12 | C02 | H9 | 120.6° | 120.0° |
| C13 | C12 | C02 | H10 | 120.6° | 120.0° |
| C13 | C12 | C02 | C03 | 30.8° | 175.0° |
| C13 | C12 | C02 | S01 | 155.4° | 65.0° |
| C13 | C12 | C02 | H4 | 88.3° | 55.0° |
| C13 | C12 | H9 | H10 | 118.2° | 120.0° |
| C12 | C13 | C14 | H11 | 0.9° | 0.1° |
| C12 | C13 | C18 | H13 | 0.5° | 0.0° |
| C12 | C02 | C03 | S01 | 126.4° | 120.0° |
| C12 | C02 | C03 | H4 | 119.1° | 120.0° |
| C12 | C02 | S01 | H4 | 118.3° | 120.0° |
| C12 | C02 | C03 | O11 | 48.9° | 29.9° |
| C12 | C02 | C03 | N04 | 131.4° | 150.0° |
| C02 | C12 | H9 | H10 | 118.2° | 120.0° |
| C12 | C02 | S01 | H15 | 180.0° | 60.0° |
| C07 | C06 | C05 | H5 | 180.0° | 179.9° |
| C06 | C07 | C08 | H6 | 180.0° | 179.9° |
| C07 | C06 | C05 | N04 | 179.7° | 180.0° |
| C07 | C06 | C05 | C10 | 0.8° | 0.1° |
| C06 | C07 | C08 | C09 | 1.2° | 0.1° |
| C06 | C07 | C08 | H7 | 178.8° | 179.9° |
| C05 | C06 | C07 | C08 | 1.2° | 0.1° |
| C06 | C05 | N04 | C03 | 142.1° | 33.3° |
| C06 | C05 | N04 | C10 | 179.5° | 179.9° |
| C06 | C05 | C10 | C09 | 0.4° | 0.1° |
| C06 | C05 | C10 | H1 | 179.5° | 179.8° |
| C05 | C06 | C07 | H6 | 178.7° | 180.0° |
| C06 | C05 | N04 | H14 | 37.9° | 146.6° |
| C07 | C08 | C09 | H7 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.8° | 0.1° |
| C08 | C07 | C06 | H5 | 178.7° | 180.0° |
| C07 | C08 | C09 | H8 | 179.2° | 179.8° |
| C03 | C02 | S01 | H4 | 116.5° | 120.0° |
| C02 | C03 | O11 | N04 | 179.7° | 179.9° |
| C02 | C03 | N04 | C05 | 179.8° | 174.8° |
| C03 | C02 | C12 | H9 | 151.4° | 65.0° |
| C03 | C02 | C12 | H10 | 89.8° | 55.0° |
| C02 | C03 | N04 | H14 | 0.2° | 5.2° |
| C03 | C02 | S01 | H15 | 54.8° | 60.0° |
| S01 | C02 | C03 | O11 | 77.5° | 90.1° |
| S01 | C02 | C03 | N04 | 102.2° | 90.0° |
| S01 | C02 | C12 | H9 | 84.0° | 55.0° |
| S01 | C02 | C12 | H10 | 34.8° | 175.0° |
| O11 | C03 | N04 | C05 | 0.1° | 5.3° |
| O11 | C03 | C02 | H4 | 168.1° | 150.0° |
| O11 | C03 | N04 | H14 | 179.9° | 174.7° |
| C03 | N04 | C05 | H14 | 180.0° | 180.0° |
| C03 | N04 | C05 | C10 | 38.4° | 146.7° |
| N04 | C03 | C02 | H4 | 12.3° | 29.9° |
| N04 | C05 | C10 | C09 | 179.9° | 180.0° |
| N04 | C05 | C10 | H1 | 0.0° | 0.3° |
| N04 | C05 | C06 | H5 | 0.3° | 0.1° |
| C05 | C10 | C09 | C08 | 0.4° | 0.1° |
| C05 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C05 | C06 | H5 | 179.2° | 180.0° |
| C05 | C10 | C09 | H8 | 179.6° | 179.8° |
| C10 | C05 | N04 | H14 | 141.6° | 33.3° |
| C08 | C09 | C10 | H8 | 180.0° | 179.8° |
| C08 | C09 | C10 | H1 | 179.6° | 179.8° |
| C09 | C08 | C07 | H6 | 178.8° | 180.0° |
| C10 | C09 | C08 | H7 | 179.2° | 179.9° |
| H1 | C10 | C09 | H8 | 0.4° | 0.1° |
| H2 | C15 | C14 | H11 | 1.1° | 0.0° |
| H2 | C15 | C16 | H12 | 0.1° | 0.0° |
| H3 | C17 | C16 | H12 | 0.3° | 0.1° |
| H3 | C17 | C18 | H13 | 0.1° | 0.0° |
| H4 | C02 | C12 | H9 | 32.3° | 175.0° |
| H4 | C02 | C12 | H10 | 151.1° | 65.0° |
| H4 | C02 | S01 | H15 | 61.7° | 180.0° |
| H5 | C06 | C07 | H6 | 1.3° | 0.1° |
| H6 | C07 | C08 | H7 | 1.2° | 0.0° |
| H7 | C08 | C09 | H8 | 0.8° | 0.2° |
