8V8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | sing | 1.34Å | 1.37Å | Aromatic |
| N13 | C14 | doub | 1.30Å | 1.29Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.35Å | Aromatic |
| C14 | C16 | sing | 1.51Å | 1.48Å | |
| C14 | O15 | sing | 1.34Å | 1.37Å | Aromatic |
| C11 | O15 | sing | 1.35Å | 1.38Å | Aromatic |
| C11 | C1 | sing | 1.48Å | 1.46Å | |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S7 | sing | 1.76Å | 1.77Å | |
| N10 | S7 | sing | 1.66Å | 1.61Å | |
| O9 | S7 | doub | 1.42Å | 1.44Å | |
| S7 | O8 | doub | 1.42Å | 1.43Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| N10 | H14 | sing | 0.97Å | 1.00Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N13 | C14 | 103.2° | 108.9° |
| N13 | C12 | C11 | 110.8° | 107.5° |
| N13 | C12 | H6 | 124.6° | 126.2° |
| N13 | C14 | C16 | 128.2° | 125.5° |
| N13 | C14 | O15 | 114.7° | 109.0° |
| C12 | C11 | O15 | 106.7° | 106.9° |
| C12 | C11 | C1 | 135.2° | 126.5° |
| C11 | C12 | H6 | 124.6° | 126.3° |
| C16 | C14 | O15 | 116.8° | 125.5° |
| C14 | C16 | H11 | 109.5° | 109.5° |
| C14 | C16 | H12 | 109.5° | 109.5° |
| C14 | C16 | H13 | 109.4° | 109.5° |
| C14 | O15 | C11 | 102.5° | 107.7° |
| O15 | C11 | C1 | 117.7° | 126.6° |
| C11 | C1 | C6 | 120.1° | 120.1° |
| C11 | C1 | C2 | 121.2° | 120.2° |
| C6 | C1 | C2 | 118.7° | 119.7° |
| C1 | C6 | C5 | 121.0° | 119.8° |
| C1 | C6 | H2 | 119.5° | 120.1° |
| C1 | C2 | C3 | 120.8° | 119.9° |
| C1 | C2 | H1 | 119.6° | 120.1° |
| C6 | C5 | C4 | 119.5° | 120.2° |
| C5 | C6 | H2 | 119.5° | 120.1° |
| C6 | C5 | H3 | 120.2° | 119.9° |
| C2 | C3 | C4 | 119.5° | 120.2° |
| C3 | C2 | H1 | 119.6° | 120.1° |
| C2 | C3 | H4 | 120.3° | 119.9° |
| C5 | C4 | C3 | 120.5° | 120.3° |
| C5 | C4 | S7 | 119.3° | 119.9° |
| C4 | C5 | H3 | 120.2° | 119.9° |
| C3 | C4 | S7 | 120.2° | 119.9° |
| C4 | C3 | H4 | 120.3° | 119.9° |
| C4 | S7 | N10 | 108.3° | 107.2° |
| C4 | S7 | O9 | 106.6° | 106.4° |
| C4 | S7 | O8 | 106.4° | 106.4° |
| N10 | S7 | O9 | 108.2° | 106.4° |
| N10 | S7 | O8 | 108.7° | 106.4° |
| S7 | N10 | H14 | 109.5° | 120.0° |
| S7 | N10 | H15 | 109.5° | 120.0° |
| O9 | S7 | O8 | 118.2° | 123.2° |
| H11 | C16 | H12 | 109.5° | 109.4° |
| H11 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| H14 | N10 | H15 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C12 | N13 | C14 | C16 | 177.4° | 180.0° |
| C12 | N13 | C14 | O15 | 8.3° | 0.0° |
| N13 | C12 | C11 | O15 | 9.7° | 0.0° |
| N13 | C12 | C11 | C1 | 177.1° | 179.7° |
| C14 | N13 | C12 | C11 | 1.2° | 0.0° |
| N13 | C14 | C16 | O15 | 174.3° | 180.0° |
| N13 | C14 | O15 | C11 | 14.0° | 0.0° |
| C14 | N13 | C12 | H6 | 178.8° | 179.9° |
| N13 | C14 | C16 | H11 | 0.0° | 90.0° |
| N13 | C14 | C16 | H12 | 120.0° | 150.0° |
| N13 | C14 | C16 | H13 | 120.0° | 30.0° |
| C12 | C11 | O15 | C14 | 13.5° | 0.0° |
| C12 | C11 | O15 | C1 | 174.6° | 179.7° |
| C12 | C11 | C1 | C6 | 20.9° | 179.7° |
| C12 | C11 | C1 | C2 | 161.4° | 0.3° |
| C16 | C14 | O15 | C11 | 170.9° | 180.0° |
| C14 | C16 | H11 | H12 | 120.0° | 120.0° |
| C14 | C16 | H11 | H13 | 120.0° | 120.1° |
| C14 | C16 | H12 | H13 | 120.0° | 120.0° |
| C14 | O15 | C11 | C1 | 171.9° | 179.7° |
| O15 | C14 | C16 | H11 | 174.3° | 90.0° |
| O15 | C14 | C16 | H12 | 65.7° | 30.0° |
| O15 | C14 | C16 | H13 | 54.3° | 150.0° |
| O15 | C11 | C1 | C6 | 166.5° | 0.1° |
| O15 | C11 | C1 | C2 | 11.2° | 180.0° |
| O15 | C11 | C12 | H6 | 170.2° | 179.9° |
| C11 | C1 | C6 | C2 | 177.8° | 179.9° |
| C11 | C1 | C6 | C5 | 178.8° | 179.5° |
| C11 | C1 | C2 | C3 | 179.2° | 180.0° |
| C11 | C1 | C2 | H1 | 0.8° | 0.3° |
| C11 | C1 | C6 | H2 | 1.2° | 0.3° |
| C1 | C11 | C12 | H6 | 2.9° | 0.4° |
| C1 | C6 | C5 | H2 | 180.0° | 179.1° |
| C6 | C1 | C2 | C3 | 1.5° | 0.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.8° |
| C6 | C1 | C2 | H1 | 178.5° | 179.7° |
| C1 | C6 | C5 | H3 | 179.8° | 179.1° |
| C2 | C1 | C6 | C5 | 1.0° | 0.6° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.1° | 0.3° |
| C2 | C1 | C6 | H2 | 179.0° | 179.7° |
| C1 | C2 | C3 | H4 | 178.9° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.5° |
| C6 | C5 | C4 | S7 | 178.2° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | S7 | 177.8° | 179.5° |
| C5 | C4 | C3 | S7 | 178.1° | 179.5° |
| C5 | C4 | S7 | N10 | 130.6° | 90.0° |
| C5 | C4 | S7 | O9 | 14.3° | 23.5° |
| C5 | C4 | S7 | O8 | 112.7° | 156.5° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C3 | H4 | 179.7° | 179.9° |
| C3 | C4 | S7 | N10 | 51.3° | 89.5° |
| C3 | C4 | S7 | O9 | 167.6° | 157.0° |
| C3 | C4 | S7 | O8 | 65.4° | 24.0° |
| C4 | C3 | C2 | H1 | 178.9° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 179.4° |
| C4 | S7 | N10 | O9 | 115.2° | 113.5° |
| C4 | S7 | N10 | O8 | 115.2° | 113.5° |
| C4 | S7 | O9 | O8 | 119.7° | 123.0° |
| S7 | C4 | C5 | H3 | 1.8° | 0.1° |
| S7 | C4 | C3 | H4 | 2.2° | 0.5° |
| C4 | S7 | N10 | H14 | 180.0° | 150.0° |
| C4 | S7 | N10 | H15 | 60.0° | 30.0° |
| N10 | S7 | O9 | O8 | 124.0° | 123.0° |
| S7 | N10 | H14 | H15 | 120.0° | 179.9° |
| O9 | S7 | N10 | H14 | 64.8° | 96.5° |
| O9 | S7 | N10 | H15 | 55.2° | 83.6° |
| O8 | S7 | N10 | H14 | 64.8° | 36.5° |
| O8 | S7 | N10 | H15 | 175.2° | 143.4° |
| H1 | C2 | C3 | H4 | 1.1° | 0.0° |
| H2 | C6 | C5 | H3 | 0.2° | 0.0° |
| H11 | C16 | H12 | H13 | 120.0° | 119.9° |
