BQV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C08 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.22Å | |
| C08 | C02 | sing | 1.48Å | 1.48Å | |
| C08 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.38Å | |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| S12 | C11 | sing | 1.81Å | 1.91Å | |
| S12 | C13 | sing | 1.76Å | 1.81Å | |
| C05 | S04 | sing | 1.81Å | 1.83Å | |
| C14 | C13 | doub | 1.34Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.44Å | Aromatic |
| C13 | S17 | sing | 1.76Å | 1.80Å | Aromatic |
| N03 | S04 | sing | 1.66Å | 1.72Å | |
| C15 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| S04 | O06 | doub | 1.42Å | 1.58Å | |
| S04 | O07 | doub | 1.42Å | 1.57Å | |
| S17 | C16 | sing | 1.76Å | 1.79Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| N03 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 120.0° | 120.2° |
| C19 | C20 | C08 | 119.7° | 119.9° |
| C20 | C19 | H5 | 120.0° | 119.9° |
| C19 | C20 | H6 | 120.1° | 120.1° |
| C19 | C18 | C10 | 121.1° | 120.3° |
| C19 | C18 | H4 | 119.5° | 119.9° |
| C18 | C19 | H5 | 120.0° | 120.0° |
| C20 | C08 | C02 | 121.8° | 120.2° |
| C20 | C08 | C09 | 120.3° | 119.7° |
| C08 | C20 | H6 | 120.1° | 120.0° |
| C18 | C10 | C09 | 118.9° | 120.2° |
| C18 | C10 | C11 | 117.8° | 119.9° |
| C10 | C18 | H4 | 119.4° | 119.9° |
| O01 | C02 | C08 | 120.7° | 120.0° |
| O01 | C02 | N03 | 122.8° | 120.0° |
| C02 | C08 | C09 | 117.9° | 120.2° |
| C08 | C02 | N03 | 116.5° | 120.0° |
| C08 | C09 | C10 | 120.0° | 119.9° |
| C08 | C09 | H10 | 120.0° | 120.0° |
| C02 | N03 | S04 | 129.4° | 120.0° |
| C02 | N03 | H13 | 115.3° | 120.0° |
| C09 | C10 | C11 | 123.2° | 119.9° |
| C10 | C09 | H10 | 120.0° | 120.1° |
| C10 | C11 | S12 | 102.6° | 109.5° |
| C10 | C11 | H11 | 111.2° | 109.5° |
| C10 | C11 | H12 | 111.2° | 109.5° |
| C11 | S12 | C13 | 105.4° | 103.0° |
| S12 | C11 | H11 | 111.1° | 109.5° |
| S12 | C11 | H12 | 111.1° | 109.5° |
| S12 | C13 | C14 | 127.3° | 125.2° |
| S12 | C13 | S17 | 121.4° | 125.2° |
| C05 | S04 | N03 | 107.1° | 104.4° |
| C05 | S04 | O06 | 109.2° | 110.5° |
| C05 | S04 | O07 | 110.0° | 110.6° |
| S04 | C05 | H7 | 109.5° | 109.5° |
| S04 | C05 | H8 | 109.5° | 109.5° |
| S04 | C05 | H9 | 109.4° | 109.5° |
| C13 | C14 | C15 | 114.0° | 114.7° |
| C14 | C13 | S17 | 111.3° | 109.6° |
| C13 | C14 | H1 | 123.0° | 122.7° |
| C14 | C15 | C16 | 113.7° | 115.0° |
| C15 | C14 | H1 | 123.0° | 122.6° |
| C14 | C15 | H2 | 123.2° | 122.5° |
| C13 | S17 | C16 | 89.2° | 91.0° |
| N03 | S04 | O06 | 100.7° | 104.3° |
| N03 | S04 | O07 | 111.3° | 104.3° |
| S04 | N03 | H13 | 115.3° | 120.0° |
| C15 | C16 | S17 | 111.8° | 109.8° |
| C16 | C15 | H2 | 123.2° | 122.5° |
| C15 | C16 | H3 | 124.1° | 125.2° |
| O06 | S04 | O07 | 117.7° | 121.0° |
| S17 | C16 | H3 | 124.1° | 125.1° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H7 | C05 | H9 | 109.4° | 109.5° |
| H8 | C05 | H9 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H5 | 180.0° | 180.0° |
| C19 | C20 | C08 | H6 | 180.0° | 179.9° |
| C20 | C19 | C18 | C10 | 0.5° | 0.0° |
| C19 | C20 | C08 | C02 | 179.8° | 179.9° |
| C19 | C20 | C08 | C09 | 0.3° | 0.0° |
| C20 | C19 | C18 | H4 | 179.5° | 179.8° |
| C18 | C19 | C20 | C08 | 0.2° | 0.0° |
| C19 | C18 | C10 | H4 | 180.0° | 179.8° |
| C19 | C18 | C10 | C09 | 0.8° | 0.0° |
| C19 | C18 | C10 | C11 | 179.5° | 179.7° |
| C18 | C19 | C20 | H6 | 179.7° | 179.9° |
| C20 | C08 | C02 | O01 | 33.2° | 180.0° |
| C20 | C08 | C02 | C09 | 179.6° | 179.9° |
| C20 | C08 | C02 | N03 | 146.2° | 0.1° |
| C20 | C08 | C09 | C10 | 0.6° | 0.1° |
| C08 | C20 | C19 | H5 | 179.8° | 180.0° |
| C20 | C08 | C09 | H10 | 179.4° | 180.0° |
| C18 | C10 | C09 | C08 | 0.8° | 0.1° |
| C18 | C10 | C09 | C11 | 178.7° | 179.7° |
| C18 | C10 | C11 | S12 | 50.8° | 90.0° |
| C10 | C18 | C19 | H5 | 179.5° | 180.0° |
| C18 | C10 | C09 | H10 | 179.2° | 180.0° |
| C18 | C10 | C11 | H11 | 68.0° | 150.0° |
| C18 | C10 | C11 | H12 | 169.7° | 30.0° |
| O01 | C02 | C08 | N03 | 179.4° | 179.9° |
| O01 | C02 | C08 | C09 | 146.4° | 0.1° |
| O01 | C02 | N03 | S04 | 0.9° | 0.0° |
| O01 | C02 | N03 | H13 | 179.1° | 180.0° |
| C02 | C08 | C09 | C10 | 179.9° | 180.0° |
| C08 | C02 | N03 | S04 | 179.7° | 180.0° |
| C02 | C08 | C20 | H6 | 0.1° | 0.1° |
| C02 | C08 | C09 | H10 | 0.1° | 0.1° |
| C08 | C02 | N03 | H13 | 0.3° | 0.1° |
| C09 | C08 | C02 | N03 | 34.2° | 180.0° |
| C08 | C09 | C10 | H10 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 179.5° | 179.8° |
| C09 | C08 | C20 | H6 | 179.7° | 180.0° |
| C02 | N03 | S04 | C05 | 31.2° | 65.0° |
| C02 | N03 | S04 | H13 | 180.0° | 179.9° |
| C02 | N03 | S04 | O06 | 145.3° | 51.0° |
| C02 | N03 | S04 | O07 | 89.1° | 178.9° |
| C09 | C10 | C11 | S12 | 127.8° | 90.3° |
| C09 | C10 | C18 | H4 | 179.2° | 179.8° |
| C09 | C10 | C11 | H11 | 113.3° | 29.8° |
| C09 | C10 | C11 | H12 | 8.9° | 149.7° |
| C10 | C11 | S12 | H11 | 118.9° | 120.1° |
| C10 | C11 | S12 | H12 | 118.9° | 120.0° |
| C10 | C11 | S12 | C13 | 168.6° | 180.0° |
| C11 | C10 | C18 | H4 | 0.5° | 0.0° |
| C11 | C10 | C09 | H10 | 0.5° | 0.3° |
| C10 | C11 | H11 | H12 | 123.2° | 120.0° |
| C11 | S12 | C13 | C14 | 98.0° | 180.0° |
| C11 | S12 | C13 | S17 | 83.3° | 0.1° |
| S12 | C11 | H11 | H12 | 123.2° | 120.0° |
| S12 | C13 | C14 | S17 | 178.8° | 179.9° |
| S12 | C13 | C14 | C15 | 179.2° | 179.9° |
| S12 | C13 | S17 | C16 | 179.2° | 179.9° |
| S12 | C13 | C14 | H1 | 0.8° | 0.3° |
| C13 | S12 | C11 | H11 | 49.7° | 59.9° |
| C13 | S12 | C11 | H12 | 72.5° | 60.0° |
| C05 | S04 | N03 | O06 | 114.1° | 116.0° |
| C05 | S04 | N03 | O07 | 120.3° | 116.1° |
| C05 | S04 | O06 | O07 | 126.4° | 131.5° |
| S04 | C05 | H7 | H8 | 120.0° | 120.0° |
| S04 | C05 | H7 | H9 | 120.0° | 120.0° |
| S04 | C05 | H8 | H9 | 120.0° | 120.0° |
| C05 | S04 | N03 | H13 | 148.8° | 115.1° |
| C13 | C14 | C15 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | S17 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H2 | 179.7° | 180.0° |
| C15 | C14 | C13 | S17 | 0.4° | 0.0° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C14 | C15 | C16 | S17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H3 | 179.9° | 180.0° |
| C13 | S17 | C16 | C15 | 0.1° | 0.0° |
| S17 | C13 | C14 | H1 | 179.6° | 179.7° |
| C13 | S17 | C16 | H3 | 179.9° | 180.0° |
| N03 | S04 | O06 | O07 | 121.1° | 116.8° |
| N03 | S04 | C05 | H7 | 180.0° | 60.0° |
| N03 | S04 | C05 | H8 | 60.0° | 180.0° |
| N03 | S04 | C05 | H9 | 60.0° | 60.0° |
| C15 | C16 | S17 | H3 | 180.0° | 180.0° |
| C16 | C15 | C14 | H1 | 179.7° | 179.7° |
| O06 | S04 | C05 | H7 | 71.8° | 171.6° |
| O06 | S04 | C05 | H8 | 48.3° | 68.4° |
| O06 | S04 | C05 | H9 | 168.3° | 51.6° |
| O06 | S04 | N03 | H13 | 34.7° | 128.9° |
| O07 | S04 | C05 | H7 | 58.9° | 51.6° |
| O07 | S04 | C05 | H8 | 178.9° | 68.4° |
| O07 | S04 | C05 | H9 | 61.1° | 171.6° |
| O07 | S04 | N03 | H13 | 90.9° | 1.0° |
| S17 | C16 | C15 | H2 | 179.9° | 180.0° |
| H1 | C14 | C15 | H2 | 0.3° | 0.3° |
| H2 | C15 | C16 | H3 | 0.1° | 0.0° |
| H4 | C18 | C19 | H5 | 0.5° | 0.3° |
| H5 | C19 | C20 | H6 | 0.3° | 0.0° |
| H7 | C05 | H8 | H9 | 120.0° | 120.0° |
