PV7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C6 | sing | 1.53Å | 1.53Å | |
| O | C11 | doub | 1.21Å | 1.21Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | N12 | sing | 1.35Å | 1.37Å | |
| C10 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | N | sing | 1.47Å | 1.49Å | |
| C6 | C3 | sing | 1.51Å | 1.51Å | |
| S | C14 | sing | 1.71Å | 1.73Å | Aromatic |
| S | C15 | sing | 1.76Å | 1.71Å | Aromatic |
| N | C7 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | C14 | sing | 1.39Å | 1.38Å | |
| O19 | C1 | sing | 1.36Å | 1.39Å | |
| O19 | C20 | sing | 1.36Å | 1.38Å | |
| C14 | N17 | doub | 1.30Å | 1.31Å | Aromatic |
| C15 | C16 | doub | 1.33Å | 1.38Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C | O13 | sing | 1.36Å | 1.40Å | |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | C26 | sing | 1.47Å | 1.48Å | |
| O13 | C18 | sing | 1.43Å | 1.42Å | |
| O27 | C26 | doub | 1.22Å | 1.25Å | |
| C26 | O28 | sing | 1.35Å | 1.26Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| N | H16 | sing | 1.01Å | 1.00Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| N12 | H20 | sing | 0.97Å | 1.00Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| O28 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C6 | C10 | 110.0° | 109.3° |
| C9 | C6 | N | 105.1° | 109.3° |
| C9 | C6 | C3 | 110.5° | 109.2° |
| C6 | C9 | H5 | 109.5° | 109.4° |
| C6 | C9 | H6 | 109.5° | 109.4° |
| C6 | C9 | H7 | 109.5° | 109.5° |
| O | C11 | C10 | 123.5° | 120.0° |
| O | C11 | N12 | 125.2° | 120.1° |
| C10 | C11 | N12 | 111.3° | 119.9° |
| C11 | C10 | C6 | 115.2° | 109.4° |
| C11 | C10 | H8 | 108.0° | 109.5° |
| C11 | C10 | H9 | 108.0° | 109.5° |
| C11 | N12 | C14 | 125.7° | 119.9° |
| C11 | N12 | H20 | 117.2° | 120.0° |
| C10 | C6 | N | 105.7° | 109.2° |
| C10 | C6 | C3 | 114.2° | 109.3° |
| C6 | C10 | H8 | 108.0° | 109.5° |
| C6 | C10 | H9 | 108.0° | 109.4° |
| N | C6 | C3 | 111.0° | 110.5° |
| C6 | N | C7 | 111.3° | 110.2° |
| C6 | N | H16 | 109.0° | 111.0° |
| C6 | C3 | C2 | 119.7° | 118.3° |
| C6 | C3 | C4 | 121.9° | 121.8° |
| C14 | S | C15 | 89.4° | 90.3° |
| S | C14 | N12 | 122.1° | 124.9° |
| S | C14 | N17 | 115.4° | 110.1° |
| S | C15 | C16 | 109.8° | 108.1° |
| S | C15 | H10 | 125.1° | 125.9° |
| N | C7 | C8 | 107.5° | 108.5° |
| N | C7 | H3 | 109.9° | 109.6° |
| N | C7 | H4 | 110.0° | 109.8° |
| C7 | N | H16 | 109.0° | 111.0° |
| C3 | C2 | C1 | 121.3° | 120.4° |
| C2 | C3 | C4 | 118.4° | 119.9° |
| C3 | C2 | H1 | 119.3° | 119.8° |
| C2 | C1 | O19 | 117.4° | 120.2° |
| C2 | C1 | C | 120.7° | 119.7° |
| C1 | C2 | H1 | 119.3° | 119.8° |
| C3 | C4 | C8 | 121.1° | 121.6° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| N12 | C14 | N17 | 122.4° | 125.0° |
| C14 | N12 | H20 | 117.1° | 120.0° |
| C1 | O19 | C20 | 117.6° | 118.0° |
| O19 | C1 | C | 121.9° | 120.1° |
| O19 | C20 | C25 | 117.1° | 119.9° |
| O19 | C20 | C21 | 121.5° | 119.9° |
| C14 | N17 | C16 | 109.7° | 116.9° |
| C15 | C16 | N17 | 115.7° | 114.6° |
| C16 | C15 | H10 | 125.1° | 126.0° |
| C15 | C16 | H21 | 122.1° | 122.7° |
| C1 | C | C5 | 118.5° | 119.6° |
| C1 | C | O13 | 117.3° | 120.2° |
| C20 | C25 | C24 | 119.9° | 120.1° |
| C25 | C20 | C21 | 121.3° | 120.2° |
| C20 | C25 | H23 | 120.1° | 120.0° |
| C25 | C24 | C23 | 119.3° | 119.9° |
| C25 | C24 | H22 | 120.3° | 120.1° |
| C24 | C25 | H23 | 120.1° | 120.0° |
| C7 | C8 | C4 | 111.2° | 110.0° |
| C8 | C7 | H3 | 110.0° | 109.6° |
| C8 | C7 | H4 | 109.9° | 109.6° |
| C7 | C8 | H18 | 109.1° | 109.4° |
| C7 | C8 | H19 | 109.0° | 109.4° |
| C20 | C21 | C22 | 118.5° | 120.1° |
| C20 | C21 | H14 | 120.8° | 119.9° |
| C8 | C4 | C5 | 118.5° | 118.4° |
| C4 | C8 | H18 | 109.0° | 109.4° |
| C4 | C8 | H19 | 109.0° | 109.4° |
| C4 | C5 | C | 120.7° | 120.4° |
| C4 | C5 | H2 | 119.7° | 119.8° |
| N17 | C16 | H21 | 122.1° | 122.7° |
| C24 | C23 | C22 | 120.2° | 119.8° |
| C24 | C23 | C26 | 120.6° | 120.1° |
| C23 | C24 | H22 | 120.4° | 120.0° |
| C5 | C | O13 | 124.2° | 120.2° |
| C | C5 | H2 | 119.6° | 119.8° |
| C | O13 | C18 | 110.9° | 117.0° |
| C21 | C22 | C23 | 120.8° | 119.9° |
| C22 | C21 | H14 | 120.8° | 120.0° |
| C21 | C22 | H15 | 119.6° | 120.1° |
| C22 | C23 | C26 | 119.1° | 120.1° |
| C23 | C22 | H15 | 119.6° | 120.0° |
| C23 | C26 | O27 | 116.5° | 119.9° |
| C23 | C26 | O28 | 117.9° | 120.0° |
| O13 | C18 | H11 | 109.5° | 109.5° |
| O13 | C18 | H12 | 109.5° | 109.5° |
| O13 | C18 | H13 | 109.5° | 109.5° |
| O27 | C26 | O28 | 125.5° | 120.0° |
| C26 | O28 | H24 | 109.5° | 117.0° |
| H3 | C7 | H4 | 109.5° | 109.7° |
| H5 | C9 | H6 | 109.4° | 109.5° |
| H5 | C9 | H7 | 109.4° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.4° | 109.4° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H18 | C8 | H19 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C6 | C10 | C11 | 75.6° | 60.0° |
| C9 | C6 | C10 | N | 112.9° | 119.5° |
| C9 | C6 | C10 | C3 | 124.9° | 119.5° |
| C9 | C6 | N | C3 | 119.4° | 120.3° |
| C9 | C6 | N | C7 | 166.9° | 67.8° |
| C9 | C6 | C3 | C2 | 50.0° | 77.1° |
| C9 | C6 | C3 | C4 | 127.6° | 102.7° |
| C6 | C9 | H5 | H6 | 120.0° | 119.9° |
| C6 | C9 | H5 | H7 | 120.0° | 120.0° |
| C6 | C9 | H6 | H7 | 120.0° | 120.0° |
| C9 | C6 | C10 | H8 | 45.3° | 180.0° |
| C9 | C6 | C10 | H9 | 163.6° | 60.0° |
| C9 | C6 | N | H16 | 46.7° | 55.7° |
| O | C11 | C10 | N12 | 180.0° | 180.0° |
| O | C11 | C10 | C6 | 71.3° | 0.0° |
| O | C11 | N12 | C14 | 5.4° | 0.0° |
| O | C11 | C10 | H8 | 49.5° | 120.0° |
| O | C11 | C10 | H9 | 167.8° | 120.0° |
| O | C11 | N12 | H20 | 174.6° | 180.0° |
| C11 | C10 | C6 | H8 | 120.8° | 120.0° |
| C11 | C10 | C6 | H9 | 120.8° | 120.0° |
| C11 | C10 | C6 | N | 171.6° | 59.5° |
| C11 | C10 | C6 | C3 | 49.3° | 179.5° |
| C10 | C11 | N12 | C14 | 174.6° | 180.0° |
| C11 | C10 | H8 | H9 | 117.4° | 120.1° |
| C10 | C11 | N12 | H20 | 5.4° | 0.0° |
| N12 | C11 | C10 | C6 | 108.7° | 180.0° |
| C11 | N12 | C14 | S | 13.5° | 180.0° |
| C11 | N12 | C14 | H20 | 180.0° | 180.0° |
| C11 | N12 | C14 | N17 | 166.4° | 0.0° |
| N12 | C11 | C10 | H8 | 130.5° | 60.0° |
| N12 | C11 | C10 | H9 | 12.2° | 60.0° |
| C10 | C6 | N | C3 | 124.3° | 120.3° |
| C10 | C6 | N | C7 | 76.8° | 172.8° |
| C10 | C6 | C3 | C2 | 74.6° | 42.4° |
| C10 | C6 | C3 | C4 | 107.9° | 137.8° |
| C10 | C6 | C9 | H5 | 180.0° | 60.0° |
| C10 | C6 | C9 | H6 | 60.0° | 180.0° |
| C10 | C6 | C9 | H7 | 60.0° | 60.0° |
| C6 | C10 | H8 | H9 | 117.4° | 120.0° |
| C10 | C6 | N | H16 | 162.9° | 63.8° |
| C6 | N | C7 | H16 | 120.3° | 123.5° |
| N | C6 | C3 | C2 | 166.1° | 162.6° |
| N | C6 | C3 | C4 | 11.4° | 17.6° |
| C6 | N | C7 | C8 | 69.9° | 71.2° |
| C6 | N | C7 | H3 | 170.4° | 48.4° |
| C6 | N | C7 | H4 | 49.8° | 169.0° |
| N | C6 | C9 | H5 | 66.7° | 59.4° |
| N | C6 | C9 | H6 | 173.3° | 60.5° |
| N | C6 | C9 | H7 | 53.3° | 179.4° |
| N | C6 | C10 | H8 | 67.6° | 60.5° |
| N | C6 | C10 | H9 | 50.7° | 179.5° |
| C3 | C6 | N | C7 | 47.5° | 52.5° |
| C6 | C3 | C2 | C4 | 177.6° | 179.8° |
| C6 | C3 | C2 | C1 | 178.6° | 179.6° |
| C6 | C3 | C4 | C8 | 2.3° | 0.6° |
| C6 | C3 | C4 | C5 | 179.4° | 179.5° |
| C6 | C3 | C2 | H1 | 1.5° | 0.7° |
| C3 | C6 | C9 | H5 | 53.0° | 179.5° |
| C3 | C6 | C9 | H6 | 67.0° | 60.5° |
| C3 | C6 | C9 | H7 | 173.0° | 59.5° |
| C3 | C6 | C10 | H8 | 170.2° | 60.5° |
| C3 | C6 | C10 | H9 | 71.5° | 59.5° |
| C3 | C6 | N | H16 | 72.8° | 175.9° |
| S | C14 | N12 | N17 | 179.9° | 180.0° |
| C14 | S | C15 | C16 | 0.3° | 0.0° |
| S | C14 | N17 | C16 | 0.4° | 0.1° |
| C14 | S | C15 | H10 | 179.7° | 179.7° |
| S | C14 | N12 | H20 | 166.5° | 0.0° |
| C15 | S | C14 | N12 | 179.7° | 180.0° |
| C15 | S | C14 | N17 | 0.4° | 0.0° |
| S | C15 | C16 | H10 | 180.0° | 179.8° |
| S | C15 | C16 | N17 | 0.2° | 0.0° |
| S | C15 | C16 | H21 | 179.8° | 179.7° |
| N | C7 | C8 | H3 | 119.7° | 119.7° |
| N | C7 | C8 | H4 | 119.7° | 119.9° |
| N | C7 | C8 | C4 | 53.0° | 50.5° |
| N | C7 | H3 | H4 | 120.9° | 120.6° |
| N | C7 | C8 | H18 | 67.2° | 170.6° |
| N | C7 | C8 | H19 | 173.3° | 69.7° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C3 | C2 | C1 | O19 | 179.1° | 180.0° |
| C3 | C2 | C1 | C | 0.5° | 0.0° |
| C2 | C3 | C4 | C8 | 179.9° | 179.6° |
| C2 | C3 | C4 | C5 | 1.9° | 0.3° |
| C1 | C2 | C3 | C4 | 1.0° | 0.2° |
| C2 | C1 | O19 | C | 179.7° | 180.0° |
| C2 | C1 | O19 | C20 | 109.6° | 6.2° |
| C2 | C1 | C | C5 | 1.1° | 0.1° |
| C2 | C1 | C | O13 | 178.3° | 179.9° |
| C3 | C4 | C8 | C7 | 19.0° | 17.1° |
| C3 | C4 | C8 | C5 | 178.3° | 179.9° |
| C3 | C4 | C5 | C | 1.3° | 0.2° |
| C4 | C3 | C2 | H1 | 179.1° | 179.5° |
| C3 | C4 | C5 | H2 | 178.7° | 179.8° |
| C3 | C4 | C8 | H18 | 101.3° | 137.2° |
| C3 | C4 | C8 | H19 | 139.2° | 103.1° |
| N12 | C14 | N17 | C16 | 179.7° | 180.0° |
| C1 | O19 | C20 | C25 | 170.2° | 68.0° |
| C1 | O19 | C20 | C21 | 10.3° | 112.3° |
| O19 | C1 | C | C5 | 178.6° | 179.9° |
| O19 | C1 | C | O13 | 2.1° | 0.2° |
| O19 | C1 | C2 | H1 | 0.9° | 0.3° |
| C20 | O19 | C1 | C | 70.7° | 173.8° |
| O19 | C20 | C25 | C21 | 179.6° | 179.7° |
| O19 | C20 | C25 | C24 | 178.8° | 179.8° |
| O19 | C20 | C21 | C22 | 179.4° | 180.0° |
| O19 | C20 | C21 | H14 | 0.6° | 0.0° |
| O19 | C20 | C25 | H23 | 1.2° | 0.3° |
| C14 | N17 | C16 | C15 | 0.1° | 0.0° |
| N17 | C14 | N12 | H20 | 13.6° | 180.0° |
| C14 | N17 | C16 | H21 | 179.9° | 179.7° |
| C15 | C16 | N17 | H21 | 180.0° | 179.8° |
| C1 | C | C5 | C4 | 0.2° | 0.0° |
| C1 | C | C5 | O13 | 179.3° | 179.9° |
| C1 | C | O13 | C18 | 169.4° | 179.9° |
| C | C1 | C2 | H1 | 179.4° | 179.7° |
| C1 | C | C5 | H2 | 179.8° | 180.0° |
| C20 | C25 | C24 | H23 | 180.0° | 179.5° |
| C20 | C25 | C24 | C23 | 0.9° | 0.5° |
| C25 | C20 | C21 | C22 | 1.1° | 0.3° |
| C25 | C20 | C21 | H14 | 178.9° | 179.7° |
| C20 | C25 | C24 | H22 | 179.1° | 179.7° |
| C24 | C25 | C20 | C21 | 1.7° | 0.5° |
| C25 | C24 | C23 | H22 | 180.0° | 179.8° |
| C25 | C24 | C23 | C22 | 0.5° | 0.2° |
| C25 | C24 | C23 | C26 | 178.5° | 179.8° |
| C7 | C8 | C4 | H18 | 120.3° | 120.2° |
| C7 | C8 | C4 | H19 | 120.3° | 120.2° |
| C7 | C8 | C4 | C5 | 159.3° | 163.0° |
| C8 | C7 | H3 | H4 | 120.9° | 120.4° |
| C8 | C7 | N | H16 | 50.4° | 165.3° |
| C7 | C8 | H18 | H19 | 119.2° | 119.7° |
| C20 | C21 | C22 | H14 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C20 | C21 | C22 | H15 | 179.7° | 180.0° |
| C21 | C20 | C25 | H23 | 178.3° | 180.0° |
| C8 | C4 | C5 | C | 179.6° | 179.7° |
| C8 | C4 | C5 | H2 | 0.4° | 0.3° |
| C4 | C8 | C7 | H3 | 172.7° | 69.2° |
| C4 | C8 | C7 | H4 | 66.7° | 170.4° |
| C4 | C8 | H18 | H19 | 119.2° | 119.7° |
| C4 | C5 | C | H2 | 180.0° | 180.0° |
| C4 | C5 | C | O13 | 179.1° | 179.9° |
| C5 | C4 | C8 | H18 | 80.4° | 42.8° |
| C5 | C4 | C8 | H19 | 39.1° | 76.8° |
| N17 | C16 | C15 | H10 | 179.8° | 179.8° |
| C24 | C23 | C22 | C21 | 1.1° | 0.0° |
| C24 | C23 | C22 | C26 | 179.0° | 180.0° |
| C24 | C23 | C26 | O27 | 5.7° | 179.9° |
| C24 | C23 | C26 | O28 | 172.3° | 0.0° |
| C24 | C23 | C22 | H15 | 178.9° | 179.9° |
| C23 | C24 | C25 | H23 | 179.1° | 180.0° |
| C5 | C | O13 | C18 | 10.0° | 0.0° |
| O13 | C | C5 | H2 | 0.9° | 0.0° |
| C | O13 | C18 | H11 | 180.0° | 180.0° |
| C | O13 | C18 | H12 | 60.0° | 60.0° |
| C | O13 | C18 | H13 | 60.0° | 60.0° |
| C21 | C22 | C23 | H15 | 180.0° | 179.9° |
| C21 | C22 | C23 | C26 | 178.0° | 180.0° |
| C22 | C23 | C26 | O27 | 175.3° | 0.0° |
| C22 | C23 | C26 | O28 | 6.7° | 180.0° |
| C23 | C22 | C21 | H14 | 179.7° | 179.9° |
| C22 | C23 | C24 | H22 | 179.5° | 180.0° |
| C23 | C26 | O27 | O28 | 177.8° | 179.9° |
| C26 | C23 | C22 | H15 | 2.0° | 0.0° |
| C26 | C23 | C24 | H22 | 1.4° | 0.1° |
| C23 | C26 | O28 | H24 | 177.8° | 180.0° |
| O13 | C18 | H11 | H12 | 120.0° | 120.1° |
| O13 | C18 | H11 | H13 | 120.0° | 120.0° |
| O13 | C18 | H12 | H13 | 120.0° | 120.0° |
| O27 | C26 | O28 | H24 | 0.0° | 0.0° |
| H3 | C7 | N | H16 | 69.3° | 75.0° |
| H3 | C7 | C8 | H18 | 52.5° | 51.0° |
| H3 | C7 | C8 | H19 | 67.0° | 170.6° |
| H4 | C7 | N | H16 | 170.1° | 45.5° |
| H4 | C7 | C8 | H18 | 173.1° | 69.5° |
| H4 | C7 | C8 | H19 | 53.6° | 50.2° |
| H5 | C9 | H6 | H7 | 119.9° | 120.1° |
| H10 | C15 | C16 | H21 | 0.2° | 0.0° |
| H11 | C18 | H12 | H13 | 120.0° | 119.9° |
| H14 | C21 | C22 | H15 | 0.3° | 0.0° |
| H22 | C24 | C25 | H23 | 0.9° | 0.2° |
