PWV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.25Å | |
| N1 | C1 | sing | 1.34Å | 1.36Å | |
| N1 | C2 | sing | 1.38Å | 1.38Å | |
| C1 | C9 | sing | 1.41Å | 1.44Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | doub | 1.36Å | 1.38Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N2 | sing | 1.47Å | 1.45Å | |
| C7 | C8 | sing | 1.46Å | 1.44Å | |
| C7 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.38Å | |
| C13 | C12 | doub | 1.38Å | 1.41Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | CL1 | sing | 1.74Å | 1.74Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | |
| N2 | C12 | sing | 1.39Å | 1.35Å | |
| C12 | C18 | sing | 1.42Å | 1.41Å | |
| C15 | C16 | sing | 1.43Å | 1.43Å | |
| C15 | N4 | sing | 1.37Å | 1.40Å | |
| C16 | N3 | trip | 1.14Å | 1.14Å | |
| C18 | N4 | sing | 1.35Å | 1.40Å | |
| C18 | O2 | doub | 1.22Å | 1.23Å | |
| N4 | C17 | sing | 1.46Å | 1.48Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 120.1° | 119.2° |
| O1 | C1 | C9 | 121.3° | 119.2° |
| C1 | N1 | C2 | 124.7° | 121.0° |
| N1 | C1 | C9 | 117.6° | 121.6° |
| C1 | N1 | H1 | 117.6° | 119.5° |
| N1 | C2 | C3 | 120.9° | 120.9° |
| N1 | C2 | C7 | 118.1° | 119.6° |
| C2 | N1 | H1 | 117.6° | 119.5° |
| C1 | C9 | C10 | 118.4° | 119.9° |
| C1 | C9 | C8 | 118.9° | 120.3° |
| C2 | C3 | C4 | 119.7° | 119.9° |
| C3 | C2 | C7 | 121.0° | 119.5° |
| C2 | C3 | H2 | 120.2° | 120.1° |
| C3 | C4 | C5 | 119.2° | 120.7° |
| C4 | C3 | H2 | 120.1° | 120.0° |
| C3 | C4 | H3 | 120.4° | 119.6° |
| C2 | C7 | C8 | 118.6° | 119.0° |
| C2 | C7 | C6 | 118.3° | 119.9° |
| C4 | C5 | C6 | 122.5° | 120.4° |
| C4 | C5 | CL1 | 117.7° | 119.8° |
| C5 | C4 | H3 | 120.4° | 119.6° |
| C10 | C9 | C8 | 122.3° | 119.9° |
| C9 | C10 | C11 | 115.3° | 109.5° |
| C9 | C10 | N2 | 115.2° | 109.5° |
| C9 | C10 | H6 | 106.3° | 109.5° |
| C9 | C8 | C7 | 121.2° | 118.5° |
| C9 | C8 | H5 | 119.4° | 120.8° |
| C11 | C10 | N2 | 105.9° | 109.4° |
| C11 | C10 | H6 | 106.3° | 109.4° |
| C10 | C11 | H7 | 109.5° | 109.4° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | N2 | C12 | 124.5° | 120.0° |
| N2 | C10 | H6 | 107.2° | 109.5° |
| C10 | N2 | H16 | 105.6° | 120.0° |
| C8 | C7 | C6 | 123.1° | 121.1° |
| C7 | C8 | H5 | 119.4° | 120.7° |
| C7 | C6 | C5 | 119.0° | 119.6° |
| C7 | C6 | H4 | 120.5° | 120.2° |
| C14 | C13 | C12 | 118.7° | 119.3° |
| C13 | C14 | C15 | 118.7° | 119.9° |
| C14 | C13 | H10 | 120.6° | 120.4° |
| C13 | C14 | H11 | 120.6° | 120.1° |
| C13 | C12 | N2 | 121.1° | 120.3° |
| C13 | C12 | C18 | 123.4° | 119.4° |
| C12 | C13 | H10 | 120.6° | 120.3° |
| C6 | C5 | CL1 | 119.8° | 119.8° |
| C5 | C6 | H4 | 120.5° | 120.2° |
| C14 | C15 | C16 | 120.0° | 119.8° |
| C14 | C15 | N4 | 122.5° | 120.6° |
| C15 | C14 | H11 | 120.7° | 120.0° |
| N2 | C12 | C18 | 115.4° | 120.3° |
| C12 | N2 | H16 | 105.6° | 120.0° |
| C12 | C18 | N4 | 116.3° | 120.1° |
| C12 | C18 | O2 | 125.4° | 120.0° |
| C16 | C15 | N4 | 117.5° | 119.7° |
| C15 | C16 | N3 | 176.9° | 179.9° |
| C15 | N4 | C18 | 120.2° | 120.7° |
| C15 | N4 | C17 | 121.7° | 119.7° |
| N4 | C18 | O2 | 118.3° | 120.0° |
| C18 | N4 | C17 | 118.1° | 119.6° |
| N4 | C17 | H13 | 109.5° | 109.5° |
| N4 | C17 | H14 | 109.5° | 109.5° |
| N4 | C17 | H15 | 109.4° | 109.5° |
| H7 | C11 | H8 | 109.4° | 109.6° |
| H7 | C11 | H9 | 109.4° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C9 | 168.4° | 179.7° |
| O1 | C1 | N1 | C2 | 179.8° | 180.0° |
| O1 | C1 | C9 | C10 | 9.4° | 0.0° |
| O1 | C1 | C9 | C8 | 178.1° | 179.7° |
| O1 | C1 | N1 | H1 | 0.2° | 0.0° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 173.8° | 180.0° |
| C1 | N1 | C2 | C7 | 5.5° | 0.0° |
| N1 | C1 | C9 | C10 | 177.7° | 179.7° |
| N1 | C1 | C9 | C8 | 9.8° | 0.6° |
| C2 | N1 | C1 | C9 | 11.4° | 0.3° |
| N1 | C2 | C3 | C7 | 179.3° | 180.0° |
| N1 | C2 | C3 | C4 | 176.8° | 180.0° |
| N1 | C2 | C7 | C8 | 1.9° | 0.0° |
| N1 | C2 | C7 | C6 | 179.4° | 180.0° |
| N1 | C2 | C3 | H2 | 3.2° | 0.0° |
| C1 | C9 | C10 | C8 | 172.2° | 179.6° |
| C1 | C9 | C10 | C11 | 74.4° | 65.0° |
| C1 | C9 | C10 | N2 | 161.7° | 55.0° |
| C1 | C9 | C8 | C7 | 3.0° | 0.6° |
| C9 | C1 | N1 | H1 | 168.7° | 179.7° |
| C1 | C9 | C8 | H5 | 177.0° | 179.7° |
| C1 | C9 | C10 | H6 | 43.1° | 175.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.5° | 0.0° |
| C3 | C2 | C7 | C8 | 178.8° | 180.0° |
| C3 | C2 | C7 | C6 | 1.3° | 0.0° |
| C3 | C2 | N1 | H1 | 6.2° | 0.0° |
| C2 | C3 | C4 | H3 | 177.5° | 180.0° |
| C4 | C3 | C2 | C7 | 2.4° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | CL1 | 179.8° | 180.0° |
| C2 | C7 | C8 | C9 | 2.9° | 0.4° |
| C2 | C7 | C8 | C6 | 177.4° | 179.9° |
| C2 | C7 | C6 | C5 | 5.0° | 0.0° |
| C7 | C2 | N1 | H1 | 174.5° | 180.0° |
| C7 | C2 | C3 | H2 | 177.6° | 180.0° |
| C2 | C7 | C6 | H4 | 175.1° | 179.9° |
| C2 | C7 | C8 | H5 | 177.1° | 180.0° |
| C4 | C5 | C6 | C7 | 5.1° | 0.0° |
| C4 | C5 | C6 | CL1 | 178.9° | 180.0° |
| C5 | C4 | C3 | H2 | 177.5° | 180.0° |
| C4 | C5 | C6 | H4 | 174.9° | 179.9° |
| C9 | C10 | C11 | N2 | 128.7° | 120.0° |
| C9 | C10 | C11 | H6 | 117.5° | 120.0° |
| C9 | C10 | N2 | H6 | 118.1° | 120.0° |
| C10 | C9 | C8 | C7 | 175.2° | 179.7° |
| C9 | C10 | N2 | C12 | 71.0° | 155.0° |
| C10 | C9 | C8 | H5 | 4.8° | 0.1° |
| C9 | C10 | C11 | H7 | 180.0° | 60.0° |
| C9 | C10 | C11 | H8 | 60.0° | 180.0° |
| C9 | C10 | C11 | H9 | 60.0° | 60.0° |
| C9 | C10 | N2 | H16 | 51.0° | 25.0° |
| C8 | C9 | C10 | C11 | 113.3° | 114.7° |
| C8 | C9 | C10 | N2 | 10.6° | 125.4° |
| C9 | C8 | C7 | H5 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 179.7° | 179.7° |
| C8 | C9 | C10 | H6 | 129.2° | 5.3° |
| C11 | C10 | N2 | H6 | 113.2° | 120.0° |
| C11 | C10 | N2 | C12 | 160.3° | 85.0° |
| C10 | C11 | H7 | H8 | 120.0° | 120.0° |
| C10 | C11 | H7 | H9 | 120.0° | 119.9° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C11 | C10 | N2 | H16 | 77.7° | 95.0° |
| C10 | N2 | C12 | C13 | 6.4° | 0.2° |
| C10 | N2 | C12 | H16 | 122.0° | 180.0° |
| C10 | N2 | C12 | C18 | 176.9° | 180.0° |
| N2 | C10 | C11 | H7 | 51.3° | 180.0° |
| N2 | C10 | C11 | H8 | 68.7° | 60.0° |
| N2 | C10 | C11 | H9 | 171.3° | 60.0° |
| C8 | C7 | C6 | C5 | 177.7° | 180.0° |
| C8 | C7 | C6 | H4 | 2.3° | 0.0° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | CL1 | 176.1° | 180.0° |
| C6 | C7 | C8 | H5 | 0.2° | 0.0° |
| C14 | C13 | C12 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C14 | C13 | C12 | N2 | 178.6° | 180.0° |
| C14 | C13 | C12 | C18 | 4.9° | 0.2° |
| C13 | C14 | C15 | C16 | 178.2° | 179.9° |
| C13 | C14 | C15 | N4 | 0.1° | 0.0° |
| C12 | C13 | C14 | C15 | 2.5° | 0.1° |
| C13 | C12 | N2 | C18 | 176.7° | 179.8° |
| C13 | C12 | C18 | N4 | 4.5° | 0.5° |
| C13 | C12 | C18 | O2 | 179.5° | 179.8° |
| C12 | C13 | C14 | H11 | 177.4° | 180.0° |
| C13 | C12 | N2 | H16 | 128.4° | 179.8° |
| C6 | C5 | C4 | H3 | 178.7° | 180.0° |
| CL1 | C5 | C4 | H3 | 0.2° | 0.0° |
| CL1 | C5 | C6 | H4 | 3.9° | 0.1° |
| C14 | C15 | C16 | N4 | 178.2° | 179.9° |
| C14 | C15 | C16 | N3 | 148.4° | 47.3° |
| C14 | C15 | N4 | C18 | 0.2° | 0.3° |
| C14 | C15 | N4 | C17 | 179.7° | 180.0° |
| C15 | C14 | C13 | H10 | 177.4° | 180.0° |
| N2 | C12 | C18 | N4 | 178.8° | 179.7° |
| N2 | C12 | C18 | O2 | 2.9° | 0.0° |
| C12 | N2 | C10 | H6 | 47.1° | 35.0° |
| N2 | C12 | C13 | H10 | 1.4° | 0.0° |
| C12 | C18 | N4 | C15 | 1.9° | 0.6° |
| C12 | C18 | N4 | O2 | 176.2° | 179.7° |
| C12 | C18 | N4 | C17 | 177.6° | 179.8° |
| C18 | C12 | C13 | H10 | 175.0° | 179.8° |
| C18 | C12 | N2 | H16 | 54.9° | 0.0° |
| C16 | C15 | N4 | C18 | 177.9° | 179.8° |
| C16 | C15 | N4 | C17 | 1.5° | 0.1° |
| C16 | C15 | C14 | H11 | 1.8° | 0.0° |
| N4 | C15 | C16 | N3 | 29.8° | 132.7° |
| C15 | N4 | C18 | C17 | 179.5° | 179.6° |
| C15 | N4 | C18 | O2 | 178.2° | 179.7° |
| N4 | C15 | C14 | H11 | 179.9° | 179.9° |
| C15 | N4 | C17 | H13 | 180.0° | 0.0° |
| C15 | N4 | C17 | H14 | 60.0° | 120.0° |
| C15 | N4 | C17 | H15 | 60.0° | 120.0° |
| C18 | N4 | C17 | H13 | 0.5° | 179.7° |
| C18 | N4 | C17 | H14 | 120.5° | 59.7° |
| C18 | N4 | C17 | H15 | 119.5° | 60.3° |
| O2 | C18 | N4 | C17 | 1.3° | 0.1° |
| N4 | C17 | H13 | H14 | 120.0° | 120.0° |
| N4 | C17 | H13 | H15 | 120.0° | 120.0° |
| N4 | C17 | H14 | H15 | 120.0° | 120.0° |
| H2 | C3 | C4 | H3 | 2.5° | 0.1° |
| H6 | C10 | C11 | H7 | 62.5° | 60.1° |
| H6 | C10 | C11 | H8 | 177.5° | 60.0° |
| H6 | C10 | C11 | H9 | 57.5° | 180.0° |
| H6 | C10 | N2 | H16 | 169.1° | 145.1° |
| H7 | C11 | H8 | H9 | 119.9° | 120.0° |
| H10 | C13 | C14 | H11 | 2.6° | 0.1° |
| H13 | C17 | H14 | H15 | 120.0° | 120.0° |
