PVP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | N23 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| N23 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.46Å | |
| N3 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C16 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C7 | doub | 1.33Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.77Å | |
| C7 | N4 | sing | 1.39Å | 1.40Å | |
| C13 | N4 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| N4 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | N5 | sing | 1.47Å | 1.47Å | |
| C11 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C14 | sing | 1.47Å | 1.46Å | |
| O1 | C15 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N23 | 121.4° | 120.9° |
| C1 | C2 | C3 | 120.1° | 119.4° |
| C2 | C1 | H4 | 119.3° | 119.6° |
| C1 | C2 | H5 | 119.9° | 120.3° |
| C1 | N23 | C5 | 118.6° | 121.6° |
| N23 | C1 | H4 | 119.3° | 119.5° |
| C2 | C3 | C4 | 118.3° | 118.5° |
| C3 | C2 | H5 | 120.0° | 120.3° |
| C2 | C3 | H6 | 120.9° | 120.7° |
| N23 | C5 | C4 | 122.3° | 120.5° |
| N23 | C5 | C6 | 117.6° | 119.7° |
| C3 | C4 | C5 | 119.2° | 119.1° |
| C4 | C3 | H6 | 120.9° | 120.8° |
| C3 | C4 | H7 | 120.4° | 120.5° |
| C4 | C5 | C6 | 120.1° | 119.8° |
| C5 | C4 | H7 | 120.4° | 120.4° |
| C5 | C6 | N3 | 119.6° | 119.2° |
| C5 | C6 | N2 | 118.0° | 119.2° |
| C6 | N3 | C9 | 120.1° | 121.0° |
| N3 | C6 | N2 | 122.4° | 121.6° |
| N3 | C9 | C16 | 117.5° | 120.4° |
| N3 | C9 | C8 | 118.2° | 119.3° |
| C6 | N2 | C7 | 120.3° | 120.7° |
| C16 | C9 | C8 | 124.1° | 120.3° |
| C9 | C16 | H1 | 109.5° | 109.4° |
| C9 | C16 | H2 | 109.5° | 109.5° |
| C9 | C16 | H3 | 109.5° | 109.5° |
| C9 | C8 | C7 | 120.8° | 118.4° |
| C9 | C8 | CL | 117.4° | 120.8° |
| N2 | C7 | C8 | 118.0° | 119.0° |
| N2 | C7 | N4 | 113.9° | 120.5° |
| C7 | C8 | CL | 121.7° | 120.8° |
| C8 | C7 | N4 | 128.1° | 120.5° |
| C7 | N4 | C13 | 117.3° | 111.0° |
| C7 | N4 | C10 | 119.9° | 111.0° |
| N4 | C13 | C12 | 114.1° | 109.3° |
| C13 | N4 | C10 | 122.2° | 110.9° |
| N4 | C13 | H8 | 108.3° | 109.5° |
| N4 | C13 | H9 | 108.3° | 109.5° |
| C13 | C12 | N5 | 114.4° | 109.4° |
| C12 | C13 | H8 | 108.3° | 109.5° |
| C12 | C13 | H9 | 108.3° | 109.5° |
| C13 | C12 | H10 | 108.2° | 109.5° |
| C13 | C12 | H11 | 108.2° | 109.5° |
| N4 | C10 | C11 | 104.3° | 109.4° |
| N4 | C10 | H15 | 110.8° | 109.5° |
| N4 | C10 | H16 | 110.7° | 109.5° |
| C10 | C11 | N5 | 106.2° | 109.3° |
| C10 | C11 | H13 | 110.3° | 109.5° |
| C10 | C11 | H14 | 110.3° | 109.5° |
| C11 | C10 | H15 | 110.7° | 109.5° |
| C11 | C10 | H16 | 110.7° | 109.5° |
| C12 | N5 | C11 | 123.2° | 110.9° |
| C12 | N5 | C14 | 119.3° | 111.0° |
| N5 | C12 | H10 | 108.2° | 109.5° |
| N5 | C12 | H11 | 108.3° | 109.5° |
| C11 | N5 | C14 | 117.5° | 111.0° |
| N5 | C11 | H13 | 110.3° | 109.5° |
| N5 | C11 | H14 | 110.3° | 109.5° |
| N5 | C14 | C15 | 106.7° | 109.4° |
| N5 | C14 | H17 | 110.1° | 109.4° |
| N5 | C14 | H18 | 110.2° | 109.4° |
| O1 | C15 | C14 | 111.3° | 109.5° |
| O1 | C15 | H19 | 109.0° | 109.4° |
| O1 | C15 | H20 | 109.0° | 109.5° |
| C15 | O1 | H21 | 109.5° | 114.0° |
| C15 | C14 | H17 | 110.2° | 109.5° |
| C15 | C14 | H18 | 110.2° | 109.5° |
| C14 | C15 | H19 | 109.0° | 109.4° |
| C14 | C15 | H20 | 109.0° | 109.5° |
| H1 | C16 | H2 | 109.5° | 109.4° |
| H1 | C16 | H3 | 109.5° | 109.5° |
| H2 | C16 | H3 | 109.4° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N23 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C2 | C1 | N23 | C5 | 3.3° | 0.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C1 | C2 | C3 | H6 | 178.8° | 180.0° |
| N23 | C1 | C2 | C3 | 1.9° | 0.0° |
| C1 | N23 | C5 | C4 | 1.6° | 0.1° |
| C1 | N23 | C5 | C6 | 177.6° | 179.7° |
| N23 | C1 | C2 | H5 | 178.1° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.8° | 0.0° |
| C3 | C2 | C1 | H4 | 178.1° | 180.0° |
| C2 | C3 | C4 | H7 | 177.2° | 179.7° |
| N23 | C5 | C4 | C3 | 1.4° | 0.1° |
| N23 | C5 | C4 | C6 | 179.3° | 179.8° |
| N23 | C5 | C6 | N3 | 14.3° | 179.8° |
| N23 | C5 | C6 | N2 | 162.4° | 0.3° |
| C5 | N23 | C1 | H4 | 176.7° | 180.0° |
| N23 | C5 | C4 | H7 | 178.6° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 179.3° | 179.7° |
| C4 | C3 | C2 | H5 | 178.7° | 180.0° |
| C4 | C5 | C6 | N3 | 166.4° | 0.1° |
| C4 | C5 | C6 | N2 | 16.9° | 179.9° |
| C5 | C4 | C3 | H6 | 177.2° | 180.0° |
| C5 | C6 | N3 | N2 | 176.5° | 180.0° |
| C5 | C6 | N3 | C9 | 179.2° | 180.0° |
| C5 | C6 | N2 | C7 | 178.4° | 180.0° |
| C6 | C5 | C4 | H7 | 0.7° | 0.1° |
| C6 | N3 | C9 | C16 | 179.1° | 180.0° |
| C6 | N3 | C9 | C8 | 4.8° | 0.0° |
| N3 | C6 | N2 | C7 | 1.9° | 0.0° |
| C9 | N3 | C6 | N2 | 4.3° | 0.0° |
| N3 | C9 | C16 | C8 | 175.9° | 180.0° |
| N3 | C9 | C8 | C7 | 3.3° | 0.0° |
| N3 | C9 | C8 | CL | 178.1° | 179.7° |
| N3 | C9 | C16 | H1 | 0.0° | 89.9° |
| N3 | C9 | C16 | H2 | 120.0° | 30.0° |
| N3 | C9 | C16 | H3 | 120.0° | 150.0° |
| C6 | N2 | C7 | C8 | 0.3° | 0.0° |
| C6 | N2 | C7 | N4 | 178.2° | 179.8° |
| C16 | C9 | C8 | C7 | 179.1° | 179.9° |
| C16 | C9 | C8 | CL | 2.3° | 0.3° |
| C9 | C16 | H1 | H2 | 120.0° | 119.9° |
| C9 | C16 | H1 | H3 | 120.0° | 120.0° |
| C9 | C16 | H2 | H3 | 120.0° | 120.0° |
| C9 | C8 | C7 | N2 | 1.0° | 0.0° |
| C9 | C8 | C7 | CL | 178.6° | 179.7° |
| C9 | C8 | C7 | N4 | 178.5° | 179.7° |
| C8 | C9 | C16 | H1 | 175.9° | 90.0° |
| C8 | C9 | C16 | H2 | 64.1° | 150.0° |
| C8 | C9 | C16 | H3 | 55.8° | 30.0° |
| N2 | C7 | C8 | N4 | 177.6° | 179.8° |
| N2 | C7 | C8 | CL | 179.5° | 179.7° |
| N2 | C7 | N4 | C13 | 30.2° | 68.8° |
| N2 | C7 | N4 | C10 | 141.5° | 55.0° |
| C8 | C7 | N4 | C13 | 152.1° | 111.5° |
| C8 | C7 | N4 | C10 | 36.2° | 124.8° |
| CL | C8 | C7 | N4 | 2.9° | 0.1° |
| C7 | N4 | C13 | C10 | 171.5° | 123.8° |
| C7 | N4 | C13 | C12 | 172.7° | 176.8° |
| C7 | N4 | C10 | C11 | 134.4° | 176.8° |
| C7 | N4 | C13 | H8 | 52.0° | 56.9° |
| C7 | N4 | C13 | H9 | 66.6° | 63.2° |
| C7 | N4 | C10 | H15 | 106.4° | 63.2° |
| C7 | N4 | C10 | H16 | 15.2° | 56.9° |
| N4 | C13 | C12 | H8 | 120.7° | 119.9° |
| N4 | C13 | C12 | H9 | 120.7° | 120.0° |
| C13 | N4 | C10 | C11 | 54.3° | 59.4° |
| N4 | C13 | C12 | N5 | 9.7° | 58.4° |
| N4 | C13 | H8 | H9 | 117.9° | 120.1° |
| N4 | C13 | C12 | H10 | 130.4° | 61.6° |
| N4 | C13 | C12 | H11 | 111.0° | 178.4° |
| C13 | N4 | C10 | H15 | 64.9° | 60.6° |
| C13 | N4 | C10 | H16 | 173.5° | 179.3° |
| C12 | C13 | N4 | C10 | 15.8° | 59.4° |
| C13 | C12 | N5 | H10 | 120.7° | 120.0° |
| C13 | C12 | N5 | H11 | 120.7° | 120.0° |
| C13 | C12 | N5 | C11 | 8.1° | 59.4° |
| C13 | C12 | N5 | C14 | 171.9° | 176.8° |
| C12 | C13 | H8 | H9 | 117.9° | 120.1° |
| C13 | C12 | H10 | H11 | 117.8° | 120.0° |
| N4 | C10 | C11 | H15 | 119.2° | 120.0° |
| N4 | C10 | C11 | H16 | 119.2° | 120.0° |
| N4 | C10 | C11 | N5 | 64.9° | 58.4° |
| C10 | N4 | C13 | H8 | 136.4° | 179.3° |
| C10 | N4 | C13 | H9 | 104.9° | 60.6° |
| N4 | C10 | C11 | H13 | 175.6° | 61.5° |
| N4 | C10 | C11 | H14 | 54.5° | 178.4° |
| N4 | C10 | H15 | H16 | 122.4° | 120.1° |
| C10 | C11 | N5 | C12 | 47.1° | 59.4° |
| C10 | C11 | N5 | H13 | 119.5° | 119.9° |
| C10 | C11 | N5 | H14 | 119.5° | 120.0° |
| C10 | C11 | N5 | C14 | 132.8° | 176.8° |
| C10 | C11 | H13 | H14 | 121.5° | 120.1° |
| C11 | C10 | H15 | H16 | 122.4° | 120.0° |
| C12 | N5 | C11 | C14 | 180.0° | 123.8° |
| C12 | N5 | C14 | C15 | 74.6° | 75.8° |
| N5 | C12 | C13 | H8 | 111.0° | 178.4° |
| N5 | C12 | C13 | H9 | 130.4° | 61.5° |
| N5 | C12 | H10 | H11 | 117.8° | 120.1° |
| C12 | N5 | C11 | H13 | 166.7° | 60.6° |
| C12 | N5 | C11 | H14 | 72.3° | 179.3° |
| C12 | N5 | C14 | H17 | 45.0° | 164.2° |
| C12 | N5 | C14 | H18 | 165.8° | 44.2° |
| C11 | N5 | C14 | C15 | 105.4° | 160.4° |
| C11 | N5 | C12 | H10 | 112.6° | 60.6° |
| C11 | N5 | C12 | H11 | 128.8° | 179.3° |
| N5 | C11 | H13 | H14 | 121.5° | 120.1° |
| N5 | C11 | C10 | H15 | 54.3° | 61.6° |
| N5 | C11 | C10 | H16 | 175.9° | 178.4° |
| C11 | N5 | C14 | H17 | 135.0° | 40.4° |
| C11 | N5 | C14 | H18 | 14.2° | 79.6° |
| N5 | C14 | C15 | O1 | 91.7° | 64.5° |
| N5 | C14 | C15 | H17 | 119.5° | 120.0° |
| N5 | C14 | C15 | H18 | 119.6° | 120.0° |
| C14 | N5 | C12 | H10 | 67.4° | 63.2° |
| C14 | N5 | C12 | H11 | 51.2° | 56.8° |
| C14 | N5 | C11 | H13 | 13.3° | 63.2° |
| C14 | N5 | C11 | H14 | 107.7° | 56.8° |
| N5 | C14 | H17 | H18 | 121.3° | 119.9° |
| N5 | C14 | C15 | H19 | 28.6° | 175.6° |
| N5 | C14 | C15 | H20 | 148.0° | 55.5° |
| O1 | C15 | C14 | H19 | 120.3° | 119.9° |
| O1 | C15 | C14 | H20 | 120.3° | 120.1° |
| O1 | C15 | C14 | H17 | 27.9° | 55.4° |
| O1 | C15 | C14 | H18 | 148.7° | 175.5° |
| O1 | C15 | H19 | H20 | 119.1° | 120.0° |
| C15 | C14 | H17 | H18 | 121.3° | 120.1° |
| C14 | C15 | H19 | H20 | 119.1° | 120.1° |
| C14 | C15 | O1 | H21 | 180.0° | 180.0° |
| H1 | C16 | H2 | H3 | 120.0° | 120.0° |
| H4 | C1 | C2 | H5 | 1.8° | 0.0° |
| H5 | C2 | C3 | H6 | 1.2° | 0.0° |
| H6 | C3 | C4 | H7 | 2.8° | 0.4° |
| H8 | C13 | C12 | H10 | 9.7° | 58.4° |
| H8 | C13 | C12 | H11 | 128.3° | 61.7° |
| H9 | C13 | C12 | H10 | 108.9° | 178.5° |
| H9 | C13 | C12 | H11 | 9.7° | 58.4° |
| H13 | C11 | C10 | H15 | 65.2° | 178.5° |
| H13 | C11 | C10 | H16 | 56.4° | 58.5° |
| H14 | C11 | C10 | H15 | 173.8° | 58.4° |
| H14 | C11 | C10 | H16 | 64.6° | 61.6° |
| H17 | C14 | C15 | H19 | 148.1° | 64.4° |
| H17 | C14 | C15 | H20 | 92.4° | 175.5° |
| H18 | C14 | C15 | H19 | 91.0° | 55.6° |
| H18 | C14 | C15 | H20 | 28.5° | 64.4° |
| H19 | C15 | O1 | H21 | 59.7° | 60.1° |
| H20 | C15 | O1 | H21 | 59.8° | 59.9° |
