PV8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C15 | sing | 1.36Å | 1.36Å | |
| O01 | C02 | sing | 1.36Å | 1.35Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.44Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.35Å | Aromatic |
| C13 | C19 | sing | 1.51Å | 1.49Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N10 | sing | 1.47Å | 1.41Å | |
| C02 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C02 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C12 | sing | 1.38Å | 1.45Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| N10 | C11 | sing | 1.47Å | 1.44Å | |
| N10 | S09 | sing | 1.66Å | 1.68Å | |
| O20 | S09 | doub | 1.42Å | 1.53Å | |
| S09 | C08 | sing | 1.76Å | 1.75Å | |
| S09 | O21 | doub | 1.42Å | 1.43Å | |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | O05 | sing | 1.36Å | 1.32Å | |
| C04 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| O01 | H3 | sing | 0.97Å | 0.95Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| O05 | H5 | sing | 0.97Å | 0.95Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| O16 | H9 | sing | 0.97Å | 0.95Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C15 | C14 | 118.2° | 120.1° |
| O16 | C15 | C17 | 120.1° | 120.1° |
| C15 | O16 | H9 | 109.5° | 114.0° |
| O01 | C02 | C03 | 120.5° | 120.1° |
| O01 | C02 | C08 | 121.0° | 120.0° |
| C02 | O01 | H3 | 109.5° | 114.0° |
| C14 | C15 | C17 | 121.7° | 119.8° |
| C15 | C14 | C13 | 117.9° | 120.1° |
| C15 | C14 | H8 | 121.1° | 120.0° |
| C15 | C17 | C18 | 120.4° | 119.9° |
| C15 | C17 | H10 | 119.8° | 120.1° |
| C14 | C13 | C19 | 130.2° | 131.1° |
| C14 | C13 | C12 | 121.2° | 120.0° |
| C13 | C14 | H8 | 121.1° | 119.9° |
| C17 | C18 | C12 | 118.1° | 120.1° |
| C18 | C17 | H10 | 119.8° | 120.0° |
| C17 | C18 | H11 | 120.9° | 119.9° |
| C19 | C13 | C12 | 108.5° | 108.9° |
| C13 | C19 | N10 | 105.5° | 107.7° |
| C13 | C19 | H12 | 110.5° | 109.8° |
| C13 | C19 | H13 | 110.5° | 109.9° |
| C13 | C12 | C18 | 120.7° | 120.1° |
| C13 | C12 | C11 | 107.6° | 108.8° |
| C19 | N10 | C11 | 108.5° | 106.9° |
| C19 | N10 | S09 | 117.9° | 126.6° |
| N10 | C19 | H12 | 110.5° | 109.8° |
| N10 | C19 | H13 | 110.5° | 109.8° |
| C03 | C02 | C08 | 118.5° | 119.9° |
| C02 | C03 | C04 | 118.3° | 119.9° |
| C02 | C03 | H4 | 120.8° | 120.0° |
| C02 | C08 | S09 | 120.2° | 120.0° |
| C02 | C08 | C07 | 123.4° | 120.1° |
| C18 | C12 | C11 | 131.7° | 131.1° |
| C12 | C18 | H11 | 120.9° | 120.0° |
| C03 | C04 | O05 | 119.0° | 120.1° |
| C03 | C04 | C06 | 123.2° | 119.9° |
| C04 | C03 | H4 | 120.9° | 120.1° |
| C12 | C11 | N10 | 104.4° | 107.8° |
| C12 | C11 | H1 | 110.8° | 109.8° |
| C12 | C11 | H2 | 110.7° | 109.8° |
| C11 | N10 | S09 | 110.1° | 126.5° |
| N10 | C11 | H1 | 110.7° | 109.8° |
| N10 | C11 | H2 | 110.8° | 109.9° |
| N10 | S09 | O20 | 103.4° | 106.4° |
| N10 | S09 | C08 | 107.2° | 107.2° |
| N10 | S09 | O21 | 113.2° | 106.4° |
| O20 | S09 | C08 | 115.9° | 106.4° |
| O20 | S09 | O21 | 106.0° | 123.2° |
| C08 | S09 | O21 | 111.1° | 106.4° |
| S09 | C08 | C07 | 116.5° | 120.0° |
| C08 | C07 | C06 | 117.4° | 120.1° |
| C08 | C07 | H7 | 121.3° | 120.0° |
| O05 | C04 | C06 | 117.8° | 120.0° |
| C04 | O05 | H5 | 109.5° | 114.0° |
| C04 | C06 | C07 | 119.3° | 120.1° |
| C04 | C06 | H6 | 120.3° | 120.0° |
| C07 | C06 | H6 | 120.3° | 120.0° |
| C06 | C07 | H7 | 121.3° | 120.0° |
| H1 | C11 | H2 | 109.4° | 109.8° |
| H12 | C19 | H13 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C15 | C14 | C17 | 179.7° | 179.9° |
| O16 | C15 | C14 | C13 | 179.1° | 180.0° |
| O16 | C15 | C17 | C18 | 179.1° | 180.0° |
| O16 | C15 | C14 | H8 | 0.9° | 0.1° |
| O16 | C15 | C17 | H10 | 0.9° | 0.1° |
| O01 | C02 | C03 | C08 | 179.6° | 179.8° |
| O01 | C02 | C03 | C04 | 179.8° | 180.0° |
| O01 | C02 | C08 | S09 | 0.1° | 0.1° |
| O01 | C02 | C08 | C07 | 179.5° | 179.8° |
| O01 | C02 | C03 | H4 | 0.3° | 0.0° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C14 | C15 | C17 | C18 | 0.5° | 0.1° |
| C15 | C14 | C13 | C19 | 178.8° | 180.0° |
| C15 | C14 | C13 | C12 | 0.7° | 0.1° |
| C14 | C15 | O16 | H9 | 180.0° | 89.9° |
| C14 | C15 | C17 | H10 | 179.5° | 180.0° |
| C17 | C15 | C14 | C13 | 0.6° | 0.1° |
| C15 | C17 | C18 | H10 | 180.0° | 179.9° |
| C15 | C17 | C18 | C12 | 0.5° | 0.1° |
| C17 | C15 | C14 | H8 | 179.4° | 180.0° |
| C17 | C15 | O16 | H9 | 0.3° | 89.9° |
| C15 | C17 | C18 | H11 | 179.5° | 180.0° |
| C14 | C13 | C19 | C12 | 178.3° | 179.9° |
| C14 | C13 | C19 | N10 | 164.8° | 180.0° |
| C14 | C13 | C12 | C18 | 0.7° | 0.1° |
| C14 | C13 | C12 | C11 | 179.3° | 180.0° |
| C14 | C13 | C19 | H12 | 45.4° | 60.5° |
| C14 | C13 | C19 | H13 | 75.8° | 60.5° |
| C17 | C18 | C12 | C13 | 0.6° | 0.1° |
| C17 | C18 | C12 | H11 | 180.0° | 179.9° |
| C17 | C18 | C12 | C11 | 179.4° | 180.0° |
| C13 | C19 | N10 | H12 | 119.4° | 119.5° |
| C13 | C19 | N10 | H13 | 119.4° | 119.6° |
| C19 | C13 | C12 | C18 | 179.2° | 180.0° |
| C19 | C13 | C12 | C11 | 0.8° | 0.0° |
| C13 | C19 | N10 | C11 | 23.0° | 0.0° |
| C13 | C19 | N10 | S09 | 148.9° | 179.9° |
| C19 | C13 | C14 | H8 | 1.2° | 0.1° |
| C13 | C19 | H12 | H13 | 121.8° | 121.0° |
| C12 | C13 | C19 | N10 | 13.5° | 0.0° |
| C13 | C12 | C18 | C11 | 180.0° | 179.9° |
| C13 | C12 | C11 | N10 | 14.5° | 0.0° |
| C13 | C12 | C11 | H1 | 104.7° | 119.6° |
| C13 | C12 | C11 | H2 | 133.7° | 119.6° |
| C12 | C13 | C14 | H8 | 179.3° | 180.0° |
| C13 | C12 | C18 | H11 | 179.4° | 180.0° |
| C12 | C13 | C19 | H12 | 132.9° | 119.5° |
| C12 | C13 | C19 | H13 | 105.9° | 119.5° |
| C19 | N10 | C11 | C12 | 23.3° | 0.0° |
| C19 | N10 | C11 | S09 | 130.4° | 180.0° |
| C19 | N10 | S09 | O20 | 47.6° | 156.4° |
| C19 | N10 | S09 | C08 | 170.6° | 90.0° |
| C19 | N10 | S09 | O21 | 66.6° | 23.5° |
| C19 | N10 | C11 | H1 | 95.9° | 119.5° |
| C19 | N10 | C11 | H2 | 142.5° | 119.6° |
| N10 | C19 | H12 | H13 | 121.9° | 120.9° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C03 | C02 | C08 | S09 | 179.5° | 179.7° |
| C03 | C02 | C08 | C07 | 0.1° | 0.5° |
| C02 | C03 | C04 | O05 | 178.5° | 180.0° |
| C02 | C03 | C04 | C06 | 0.4° | 0.0° |
| C03 | C02 | O01 | H3 | 180.0° | 89.9° |
| C08 | C02 | C03 | C04 | 0.1° | 0.2° |
| C02 | C08 | S09 | N10 | 59.3° | 65.0° |
| C02 | C08 | S09 | O20 | 55.6° | 48.6° |
| C02 | C08 | S09 | C07 | 179.4° | 179.8° |
| C02 | C08 | S09 | O21 | 176.6° | 178.5° |
| C02 | C08 | C07 | C06 | 0.1° | 0.5° |
| C08 | C02 | O01 | H3 | 0.4° | 90.3° |
| C08 | C02 | C03 | H4 | 179.9° | 179.8° |
| C02 | C08 | C07 | H7 | 179.9° | 179.8° |
| C18 | C12 | C11 | N10 | 165.5° | 179.9° |
| C18 | C12 | C11 | H1 | 75.3° | 60.5° |
| C18 | C12 | C11 | H2 | 46.3° | 60.3° |
| C12 | C18 | C17 | H10 | 179.5° | 180.0° |
| C03 | C04 | O05 | C06 | 178.2° | 179.9° |
| C03 | C04 | C06 | C07 | 0.4° | 0.1° |
| C03 | C04 | O05 | H5 | 180.0° | 89.9° |
| C03 | C04 | C06 | H6 | 179.6° | 180.0° |
| C12 | C11 | N10 | H1 | 119.2° | 119.5° |
| C12 | C11 | N10 | H2 | 119.2° | 119.6° |
| C12 | C11 | N10 | S09 | 153.7° | 180.0° |
| C12 | C11 | H1 | H2 | 122.3° | 120.8° |
| C11 | C12 | C18 | H11 | 0.6° | 0.1° |
| C11 | N10 | S09 | O20 | 172.8° | 23.5° |
| C11 | N10 | S09 | C08 | 64.2° | 90.0° |
| C11 | N10 | S09 | O21 | 58.6° | 156.5° |
| N10 | C11 | H1 | H2 | 122.4° | 120.9° |
| C11 | N10 | C19 | H12 | 142.4° | 119.5° |
| C11 | N10 | C19 | H13 | 96.4° | 119.5° |
| N10 | S09 | O20 | C08 | 117.0° | 114.1° |
| N10 | S09 | O20 | O21 | 119.3° | 123.0° |
| N10 | S09 | C08 | O21 | 124.1° | 113.6° |
| N10 | S09 | C08 | C07 | 120.1° | 115.2° |
| S09 | N10 | C11 | H1 | 34.4° | 60.5° |
| S09 | N10 | C11 | H2 | 87.2° | 60.4° |
| S09 | N10 | C19 | H12 | 91.7° | 60.4° |
| S09 | N10 | C19 | H13 | 29.5° | 60.5° |
| O20 | S09 | C08 | O21 | 121.0° | 132.9° |
| O20 | S09 | C08 | C07 | 125.0° | 131.2° |
| S09 | C08 | C07 | C06 | 179.5° | 179.7° |
| S09 | C08 | C07 | H7 | 0.5° | 0.1° |
| O21 | S09 | C08 | C07 | 3.9° | 1.6° |
| C08 | C07 | C06 | C04 | 0.2° | 0.3° |
| C08 | C07 | C06 | H7 | 180.0° | 179.7° |
| C08 | C07 | C06 | H6 | 179.8° | 179.8° |
| O05 | C04 | C06 | C07 | 178.5° | 180.0° |
| O05 | C04 | C03 | H4 | 1.5° | 0.0° |
| O05 | C04 | C06 | H6 | 1.5° | 0.1° |
| C04 | C06 | C07 | H6 | 180.0° | 179.9° |
| C06 | C04 | C03 | H4 | 179.6° | 180.0° |
| C06 | C04 | O05 | H5 | 1.8° | 90.0° |
| C04 | C06 | C07 | H7 | 179.9° | 180.0° |
| H6 | C06 | C07 | H7 | 0.1° | 0.1° |
| H10 | C17 | C18 | H11 | 0.5° | 0.1° |
