PV5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C20 | trip | 1.14Å | 1.14Å | |
| C20 | C15 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| N4 | N3 | sing | 1.29Å | 1.40Å | Aromatic |
| N4 | C10 | doub | 1.31Å | 1.31Å | Aromatic |
| C5 | N | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| F | C13 | sing | 1.35Å | 1.35Å | |
| C10 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | N2 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C6 | sing | 1.46Å | 1.44Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.49Å | |
| C2 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C8 | sing | 1.36Å | 1.45Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C16 | O | sing | 1.36Å | 1.38Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| O | C19 | sing | 1.44Å | 1.44Å | |
| C7 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| C8 | N5 | sing | 1.37Å | 1.35Å | |
| C8 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.52Å | 1.51Å | |
| N5 | C11 | sing | 1.47Å | 1.46Å | |
| C19 | C18 | sing | 1.55Å | 1.52Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C20 | C15 | 177.7° | 180.0° |
| C20 | C15 | C14 | 119.0° | 120.0° |
| C20 | C15 | C16 | 122.1° | 120.1° |
| C3 | C4 | C5 | 118.6° | 119.3° |
| C4 | C3 | C2 | 119.9° | 118.3° |
| C4 | C3 | H1 | 120.1° | 120.8° |
| C3 | C4 | H10 | 120.7° | 120.4° |
| C4 | C5 | N | 123.2° | 121.1° |
| C5 | C4 | H10 | 120.7° | 120.3° |
| C4 | C5 | H11 | 118.4° | 119.5° |
| C3 | C2 | C6 | 118.6° | 120.6° |
| C3 | C2 | C1 | 117.6° | 118.9° |
| C2 | C3 | H1 | 120.0° | 120.9° |
| C15 | C14 | C13 | 119.2° | 120.2° |
| C14 | C15 | C16 | 118.9° | 119.9° |
| C15 | C14 | H6 | 120.4° | 120.0° |
| C14 | C13 | F | 117.4° | 120.1° |
| C14 | C13 | C12 | 124.6° | 119.9° |
| C13 | C14 | H6 | 120.4° | 119.9° |
| N3 | N4 | C10 | 107.5° | 110.3° |
| N4 | N3 | C9 | 107.2° | 109.5° |
| N4 | C10 | N2 | 110.5° | 107.5° |
| N4 | C10 | H3 | 124.7° | 126.2° |
| C5 | N | C1 | 119.2° | 121.8° |
| N | C5 | H11 | 118.4° | 119.4° |
| N3 | C9 | N2 | 109.0° | 107.1° |
| N3 | C9 | C6 | 133.0° | 134.9° |
| C15 | C16 | O | 125.4° | 129.9° |
| C15 | C16 | C17 | 120.8° | 118.8° |
| F | C13 | C12 | 117.9° | 120.0° |
| C10 | N2 | C9 | 105.7° | 105.6° |
| C10 | N2 | C8 | 133.4° | 134.8° |
| N2 | C10 | H3 | 124.7° | 126.3° |
| N2 | C9 | C6 | 117.7° | 118.0° |
| C9 | N2 | C8 | 120.9° | 119.6° |
| C9 | C6 | C2 | 123.3° | 121.2° |
| C9 | C6 | C7 | 116.3° | 117.6° |
| C6 | C2 | C1 | 123.8° | 120.5° |
| C2 | C6 | C7 | 120.2° | 121.2° |
| C2 | C1 | N | 121.6° | 120.5° |
| C2 | C1 | C | 123.6° | 119.8° |
| C13 | C12 | C17 | 115.1° | 120.3° |
| C13 | C12 | C11 | 124.9° | 119.9° |
| N | C1 | C | 114.8° | 119.7° |
| N2 | C8 | N5 | 120.3° | 119.1° |
| N2 | C8 | N1 | 120.8° | 121.8° |
| C6 | C7 | N1 | 126.1° | 120.2° |
| C6 | C7 | H2 | 116.9° | 119.9° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| O | C16 | C17 | 113.8° | 111.3° |
| C16 | O | C19 | 107.5° | 109.2° |
| C16 | C17 | C12 | 121.5° | 120.9° |
| C16 | C17 | C18 | 107.5° | 107.0° |
| O | C19 | C18 | 107.9° | 102.7° |
| O | C19 | H7 | 109.8° | 111.0° |
| O | C19 | H15 | 109.9° | 110.7° |
| C7 | N1 | C8 | 117.9° | 122.7° |
| N1 | C7 | H2 | 117.0° | 119.9° |
| N5 | C8 | N1 | 118.9° | 119.1° |
| C8 | N5 | C11 | 122.5° | 120.0° |
| C8 | N5 | H9 | 106.1° | 120.0° |
| C17 | C12 | C11 | 119.6° | 119.8° |
| C12 | C17 | C18 | 131.0° | 132.1° |
| C12 | C11 | N5 | 112.2° | 109.5° |
| C12 | C11 | H4 | 108.8° | 109.5° |
| C12 | C11 | H5 | 108.8° | 109.5° |
| C17 | C18 | C19 | 103.2° | 101.8° |
| C17 | C18 | H8 | 111.0° | 111.0° |
| C17 | C18 | H16 | 111.0° | 110.9° |
| N5 | C11 | H4 | 108.8° | 109.5° |
| N5 | C11 | H5 | 108.8° | 109.4° |
| C11 | N5 | H9 | 106.1° | 120.0° |
| C18 | C19 | H7 | 109.9° | 110.8° |
| C19 | C18 | H8 | 111.0° | 111.0° |
| C18 | C19 | H15 | 109.8° | 110.8° |
| C19 | C18 | H16 | 111.0° | 111.0° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H7 | C19 | H15 | 109.5° | 110.6° |
| H8 | C18 | H16 | 109.5° | 110.9° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C20 | C15 | C14 | 39.1° | 103.0° |
| N6 | C20 | C15 | C16 | 140.6° | 77.1° |
| C20 | C15 | C14 | C16 | 179.7° | 180.0° |
| C20 | C15 | C14 | C13 | 179.4° | 179.9° |
| C20 | C15 | C16 | O | 0.5° | 0.6° |
| C20 | C15 | C16 | C17 | 179.5° | 179.7° |
| C20 | C15 | C14 | H6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | N | 0.9° | 0.3° |
| C4 | C3 | C2 | C6 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H11 | 179.1° | 179.9° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C4 | C5 | N | H11 | 180.0° | 179.8° |
| C4 | C5 | N | C1 | 0.5° | 0.5° |
| C5 | C4 | C3 | H1 | 179.2° | 180.0° |
| C3 | C2 | C6 | C9 | 117.9° | 75.0° |
| C3 | C2 | C6 | C1 | 179.7° | 180.0° |
| C3 | C2 | C1 | N | 0.2° | 0.2° |
| C3 | C2 | C6 | C7 | 57.1° | 105.0° |
| C3 | C2 | C1 | C | 179.2° | 180.0° |
| C2 | C3 | C4 | H10 | 179.2° | 180.0° |
| C15 | C14 | C13 | H6 | 180.0° | 179.9° |
| C15 | C14 | C13 | F | 177.4° | 179.9° |
| C15 | C14 | C13 | C12 | 0.4° | 0.2° |
| C14 | C15 | C16 | O | 179.8° | 179.4° |
| C14 | C15 | C16 | C17 | 0.8° | 0.3° |
| C13 | C14 | C15 | C16 | 0.9° | 0.1° |
| C14 | C13 | F | C12 | 177.2° | 179.9° |
| C14 | C13 | C12 | C17 | 1.7° | 0.0° |
| C14 | C13 | C12 | C11 | 174.3° | 179.7° |
| N3 | N4 | C10 | N2 | 0.2° | 1.3° |
| N4 | N3 | C9 | N2 | 1.4° | 0.0° |
| N4 | N3 | C9 | C6 | 174.5° | 179.0° |
| N3 | N4 | C10 | H3 | 179.8° | 179.9° |
| C10 | N4 | N3 | C9 | 1.0° | 0.8° |
| N4 | C10 | N2 | H3 | 180.0° | 178.8° |
| N4 | C10 | N2 | C9 | 0.6° | 1.3° |
| N4 | C10 | N2 | C8 | 177.1° | 179.7° |
| C5 | N | C1 | C2 | 0.1° | 0.5° |
| C5 | N | C1 | C | 179.2° | 179.7° |
| N | C5 | C4 | H10 | 179.1° | 179.8° |
| N3 | C9 | N2 | C10 | 1.2° | 0.8° |
| N3 | C9 | N2 | C6 | 174.3° | 179.2° |
| N3 | C9 | C6 | C2 | 7.6° | 0.6° |
| N3 | C9 | N2 | C8 | 176.8° | 180.0° |
| N3 | C9 | C6 | C7 | 177.1° | 179.4° |
| C15 | C16 | O | C17 | 179.1° | 179.7° |
| C15 | C16 | O | C19 | 178.9° | 161.1° |
| C15 | C16 | C17 | C12 | 0.6° | 0.5° |
| C15 | C16 | C17 | C18 | 179.7° | 179.2° |
| C16 | C15 | C14 | H6 | 179.1° | 180.0° |
| F | C13 | C12 | C17 | 178.7° | 179.9° |
| F | C13 | C12 | C11 | 8.8° | 0.4° |
| F | C13 | C14 | H6 | 2.6° | 0.1° |
| C10 | N2 | C9 | C8 | 178.0° | 179.2° |
| C10 | N2 | C9 | C6 | 175.6° | 180.0° |
| C10 | N2 | C8 | N5 | 4.8° | 0.6° |
| C10 | N2 | C8 | N1 | 175.7° | 179.5° |
| N2 | C9 | C6 | C2 | 179.7° | 179.5° |
| N2 | C9 | C6 | C7 | 4.5° | 0.5° |
| C9 | N2 | C8 | N5 | 177.7° | 179.5° |
| C9 | N2 | C8 | N1 | 1.7° | 0.6° |
| C9 | N2 | C10 | H3 | 179.4° | 180.0° |
| C9 | C6 | C2 | C7 | 175.0° | 180.0° |
| C9 | C6 | C2 | C1 | 61.8° | 105.0° |
| C6 | C9 | N2 | C8 | 2.5° | 0.8° |
| C9 | C6 | C7 | N1 | 6.3° | 0.0° |
| C9 | C6 | C7 | H2 | 173.7° | 179.7° |
| C6 | C2 | C1 | N | 179.9° | 179.8° |
| C6 | C2 | C1 | C | 1.0° | 0.0° |
| C2 | C6 | C7 | N1 | 178.3° | 180.0° |
| C6 | C2 | C3 | H1 | 0.5° | 0.1° |
| C2 | C6 | C7 | H2 | 1.7° | 0.3° |
| C2 | C1 | N | C | 179.1° | 179.8° |
| C1 | C2 | C6 | C7 | 123.1° | 75.1° |
| C1 | C2 | C3 | H1 | 179.8° | 180.0° |
| C2 | C1 | C | H12 | 179.1° | 89.9° |
| C2 | C1 | C | H13 | 59.1° | 150.0° |
| C2 | C1 | C | H14 | 60.9° | 30.1° |
| C13 | C12 | C17 | C16 | 1.8° | 0.4° |
| C13 | C12 | C17 | C11 | 172.9° | 179.7° |
| C13 | C12 | C17 | C18 | 178.6° | 179.3° |
| C13 | C12 | C11 | N5 | 65.9° | 89.7° |
| C13 | C12 | C11 | H4 | 173.7° | 30.3° |
| C13 | C12 | C11 | H5 | 54.5° | 150.3° |
| C12 | C13 | C14 | H6 | 179.6° | 179.8° |
| C1 | N | C5 | H11 | 179.6° | 179.7° |
| N | C1 | C | H12 | 0.0° | 90.3° |
| N | C1 | C | H13 | 120.0° | 29.8° |
| N | C1 | C | H14 | 120.0° | 149.7° |
| N2 | C8 | N1 | C7 | 3.0° | 0.0° |
| N2 | C8 | N5 | N1 | 179.5° | 179.9° |
| N2 | C8 | N5 | C11 | 175.0° | 180.0° |
| C8 | N2 | C10 | H3 | 2.9° | 0.9° |
| N2 | C8 | N5 | H9 | 53.2° | 0.1° |
| C6 | C7 | N1 | H2 | 180.0° | 179.7° |
| C6 | C7 | N1 | C8 | 5.6° | 0.3° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| O | C16 | C17 | C12 | 178.5° | 179.2° |
| O | C16 | C17 | C18 | 1.1° | 1.1° |
| C16 | O | C19 | C18 | 1.4° | 28.0° |
| C16 | O | C19 | H7 | 118.3° | 90.5° |
| C16 | O | C19 | H15 | 121.2° | 146.3° |
| C17 | C16 | O | C19 | 0.2° | 19.2° |
| C16 | C17 | C12 | C18 | 179.6° | 179.6° |
| C16 | C17 | C12 | C11 | 174.7° | 179.4° |
| C16 | C17 | C18 | C19 | 1.9° | 15.5° |
| C16 | C17 | C18 | H8 | 117.1° | 133.7° |
| C16 | C17 | C18 | H16 | 120.8° | 102.6° |
| O | C19 | C18 | C17 | 2.0° | 25.5° |
| O | C19 | C18 | H7 | 119.8° | 118.6° |
| O | C19 | C18 | H15 | 119.8° | 118.3° |
| O | C19 | H7 | H15 | 120.7° | 123.3° |
| O | C19 | C18 | H8 | 117.0° | 143.6° |
| O | C19 | C18 | H16 | 121.0° | 92.6° |
| C7 | N1 | C8 | N5 | 176.5° | 179.9° |
| C8 | N5 | C11 | C12 | 76.1° | 179.9° |
| C8 | N5 | C11 | H9 | 121.8° | 179.9° |
| C8 | N5 | C11 | H4 | 44.3° | 59.9° |
| C8 | N5 | C11 | H5 | 163.5° | 60.0° |
| N1 | C8 | N5 | C11 | 4.5° | 0.0° |
| C8 | N1 | C7 | H2 | 174.4° | 180.0° |
| N1 | C8 | N5 | H9 | 126.3° | 180.0° |
| C17 | C12 | C11 | N5 | 121.9° | 90.0° |
| C12 | C17 | C18 | C19 | 177.8° | 164.2° |
| C17 | C12 | C11 | H4 | 1.4° | 150.0° |
| C17 | C12 | C11 | H5 | 117.7° | 30.0° |
| C12 | C17 | C18 | H8 | 63.2° | 46.0° |
| C12 | C17 | C18 | H16 | 58.8° | 77.7° |
| C11 | C12 | C17 | C18 | 5.7° | 1.0° |
| C12 | C11 | N5 | H4 | 120.4° | 120.0° |
| C12 | C11 | N5 | H5 | 120.4° | 120.1° |
| C12 | C11 | H4 | H5 | 118.7° | 120.0° |
| C12 | C11 | N5 | H9 | 45.7° | 0.0° |
| C17 | C18 | C19 | H8 | 119.0° | 118.1° |
| C17 | C18 | C19 | H16 | 119.0° | 118.1° |
| C17 | C18 | C19 | H7 | 117.8° | 93.2° |
| C17 | C18 | H8 | H16 | 122.9° | 123.8° |
| C17 | C18 | C19 | H15 | 121.8° | 143.8° |
| N5 | C11 | H4 | H5 | 118.8° | 120.0° |
| C18 | C19 | H7 | H15 | 120.7° | 123.2° |
| C19 | C18 | H8 | H16 | 122.9° | 123.8° |
| H1 | C3 | C4 | H10 | 0.8° | 0.0° |
| H4 | C11 | N5 | H9 | 166.1° | 120.0° |
| H5 | C11 | N5 | H9 | 74.7° | 120.0° |
| H7 | C19 | C18 | H8 | 123.2° | 25.0° |
| H7 | C19 | C18 | H16 | 1.2° | 148.7° |
| H8 | C18 | C19 | H15 | 2.8° | 98.1° |
| H10 | C4 | C5 | H11 | 0.9° | 0.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H15 | C19 | C18 | H16 | 119.2° | 25.6° |
