5VP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.42Å | Aromatic |
| N3 | C13 | sing | 1.46Å | 1.47Å | |
| N3 | C1 | sing | 1.38Å | 1.46Å | |
| C4 | C6 | sing | 1.46Å | 1.33Å | Aromatic |
| C4 | C1 | sing | 1.42Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.52Å | Aromatic |
| C5 | C6 | doub | 1.33Å | 1.16Å | Aromatic |
| C5 | S1 | sing | 1.75Å | 1.61Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.54Å | |
| C7 | C8 | doub | 1.39Å | 1.34Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.53Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.54Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.54Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C15 | C14 | doub | 1.38Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.53Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.32Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.53Å | Aromatic |
| C17 | O1 | sing | 1.36Å | 1.40Å | |
| C11 | C12 | doub | 1.38Å | 1.33Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.53Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.32Å | Aromatic |
| C2 | N2 | doub | 1.31Å | 1.39Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.77Å | |
| C3 | N2 | sing | 1.34Å | 1.29Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.62Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 115.0° | 121.2° |
| N1 | C1 | N3 | 115.8° | 120.5° |
| N1 | C1 | C4 | 123.2° | 119.0° |
| N1 | C2 | N2 | 125.1° | 122.0° |
| N1 | C2 | CL1 | 117.2° | 119.0° |
| C13 | N3 | C1 | 117.6° | 120.0° |
| N3 | C13 | C14 | 106.3° | 109.5° |
| C13 | N3 | H1 | 107.4° | 120.0° |
| N3 | C13 | H6 | 110.2° | 109.5° |
| N3 | C13 | H7 | 110.3° | 109.5° |
| N3 | C1 | C4 | 121.0° | 120.5° |
| C1 | N3 | H1 | 107.4° | 120.0° |
| C6 | C4 | C1 | 139.3° | 130.3° |
| C6 | C4 | C3 | 101.2° | 112.1° |
| C4 | C6 | C5 | 120.4° | 114.4° |
| C4 | C6 | C7 | 121.7° | 122.8° |
| C1 | C4 | C3 | 119.5° | 117.7° |
| C4 | C3 | N2 | 118.1° | 119.1° |
| C4 | C3 | S1 | 111.5° | 109.9° |
| C6 | C5 | S1 | 117.7° | 111.3° |
| C5 | C6 | C7 | 117.8° | 122.8° |
| C6 | C5 | H2 | 121.2° | 124.4° |
| C5 | S1 | C3 | 89.2° | 92.3° |
| S1 | C5 | H2 | 121.2° | 124.3° |
| C6 | C7 | C8 | 115.4° | 120.1° |
| C6 | C7 | C12 | 124.9° | 120.1° |
| C8 | C7 | C12 | 119.6° | 119.8° |
| C7 | C8 | C9 | 121.3° | 119.9° |
| C7 | C8 | H4 | 119.3° | 120.0° |
| C7 | C12 | C11 | 118.7° | 119.8° |
| C7 | C12 | H10 | 120.7° | 120.1° |
| C8 | C9 | C10 | 118.9° | 120.1° |
| C9 | C8 | H4 | 119.3° | 120.1° |
| C8 | C9 | H14 | 120.6° | 120.0° |
| C11 | C10 | C9 | 119.5° | 120.3° |
| C10 | C11 | C12 | 121.9° | 120.1° |
| C11 | C10 | H5 | 120.3° | 119.9° |
| C10 | C11 | H9 | 119.0° | 119.9° |
| C9 | C10 | H5 | 120.3° | 119.8° |
| C10 | C9 | H14 | 120.5° | 119.9° |
| C13 | C14 | C15 | 121.5° | 120.0° |
| C13 | C14 | C19 | 117.8° | 119.9° |
| C14 | C13 | H6 | 110.3° | 109.5° |
| C14 | C13 | H7 | 110.2° | 109.5° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | C19 | 120.7° | 120.1° |
| C14 | C15 | H8 | 119.9° | 120.0° |
| C15 | C16 | C17 | 118.8° | 120.0° |
| C16 | C15 | H8 | 119.9° | 120.0° |
| C15 | C16 | H11 | 120.6° | 120.0° |
| C16 | C17 | C18 | 120.9° | 119.9° |
| C16 | C17 | O1 | 119.3° | 120.1° |
| C17 | C16 | H11 | 120.6° | 120.0° |
| C18 | C17 | O1 | 119.8° | 120.0° |
| C17 | C18 | C19 | 120.4° | 119.9° |
| C17 | C18 | H12 | 119.8° | 120.1° |
| C17 | O1 | H15 | 109.5° | 114.0° |
| C12 | C11 | H9 | 119.0° | 120.0° |
| C11 | C12 | H10 | 120.7° | 120.0° |
| C14 | C19 | C18 | 119.0° | 120.0° |
| C14 | C19 | H13 | 120.5° | 120.0° |
| C19 | C18 | H12 | 119.8° | 120.0° |
| C18 | C19 | H13 | 120.5° | 120.0° |
| N2 | C2 | CL1 | 117.7° | 119.0° |
| C2 | N2 | C3 | 119.1° | 121.1° |
| N2 | C3 | S1 | 130.4° | 131.0° |
| H6 | C13 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N3 | C13 | 15.7° | 5.8° |
| N1 | C1 | N3 | C4 | 178.9° | 179.9° |
| N1 | C1 | C4 | C6 | 179.6° | 180.0° |
| N1 | C1 | C4 | C3 | 0.3° | 0.0° |
| C1 | N1 | C2 | N2 | 0.3° | 0.0° |
| C1 | N1 | C2 | CL1 | 179.4° | 180.0° |
| N1 | C1 | N3 | H1 | 105.5° | 174.2° |
| C2 | N1 | C1 | N3 | 179.3° | 180.0° |
| C2 | N1 | C1 | C4 | 0.4° | 0.0° |
| N1 | C2 | N2 | CL1 | 179.7° | 180.0° |
| N1 | C2 | N2 | C3 | 0.1° | 0.0° |
| C13 | N3 | C1 | H1 | 121.2° | 180.0° |
| C13 | N3 | C1 | C4 | 163.2° | 174.1° |
| N3 | C13 | C14 | H6 | 119.5° | 120.0° |
| N3 | C13 | C14 | H7 | 119.5° | 120.1° |
| N3 | C13 | C14 | C15 | 157.8° | 90.0° |
| N3 | C13 | C14 | C19 | 22.0° | 90.0° |
| N3 | C13 | H6 | H7 | 121.5° | 120.0° |
| N3 | C1 | C4 | C6 | 0.8° | 0.1° |
| N3 | C1 | C4 | C3 | 179.1° | 180.0° |
| C1 | N3 | C13 | C14 | 141.2° | 180.0° |
| C1 | N3 | C13 | H6 | 21.7° | 60.0° |
| C1 | N3 | C13 | H7 | 99.3° | 60.0° |
| C6 | C4 | C1 | C3 | 179.9° | 180.0° |
| C4 | C6 | C5 | C7 | 176.4° | 179.9° |
| C4 | C6 | C5 | S1 | 1.8° | 0.1° |
| C4 | C6 | C7 | C8 | 65.5° | 58.2° |
| C4 | C6 | C7 | C12 | 118.3° | 122.0° |
| C6 | C4 | C3 | N2 | 180.0° | 180.0° |
| C6 | C4 | C3 | S1 | 0.1° | 0.0° |
| C4 | C6 | C5 | H2 | 178.1° | 180.0° |
| C1 | C4 | C6 | C5 | 178.9° | 179.9° |
| C1 | C4 | C6 | C7 | 2.7° | 0.0° |
| C1 | C4 | C3 | N2 | 0.1° | 0.0° |
| C1 | C4 | C3 | S1 | 180.0° | 180.0° |
| C4 | C1 | N3 | H1 | 75.6° | 5.9° |
| C3 | C4 | C6 | C5 | 1.2° | 0.1° |
| C4 | C3 | S1 | C5 | 0.6° | 0.1° |
| C3 | C4 | C6 | C7 | 177.4° | 180.0° |
| C4 | C3 | N2 | C2 | 0.2° | 0.0° |
| C4 | C3 | N2 | S1 | 179.9° | 180.0° |
| C6 | C5 | S1 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 110.8° | 121.9° |
| C5 | C6 | C7 | C12 | 65.4° | 57.9° |
| C6 | C5 | S1 | C3 | 1.4° | 0.1° |
| S1 | C5 | C6 | C7 | 178.2° | 180.0° |
| C5 | S1 | C3 | N2 | 179.3° | 180.0° |
| C6 | C7 | C8 | C12 | 176.4° | 179.7° |
| C6 | C7 | C8 | C9 | 179.1° | 180.0° |
| C6 | C7 | C12 | C11 | 179.2° | 179.9° |
| C7 | C6 | C5 | H2 | 1.8° | 0.1° |
| C6 | C7 | C8 | H4 | 0.9° | 0.1° |
| C6 | C7 | C12 | H10 | 0.8° | 0.1° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.5° | 0.0° |
| C8 | C7 | C12 | C11 | 3.1° | 0.2° |
| C8 | C7 | C12 | H10 | 176.9° | 179.7° |
| C7 | C8 | C9 | H14 | 178.5° | 180.0° |
| C12 | C7 | C8 | C9 | 2.7° | 0.3° |
| C7 | C12 | C11 | C10 | 2.2° | 0.1° |
| C7 | C12 | C11 | H10 | 180.0° | 179.9° |
| C12 | C7 | C8 | H4 | 177.3° | 179.8° |
| C7 | C12 | C11 | H9 | 177.8° | 179.7° |
| C8 | C9 | C10 | C11 | 0.5° | 0.4° |
| C8 | C9 | C10 | H14 | 180.0° | 179.9° |
| C8 | C9 | C10 | H5 | 179.5° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.6° |
| C10 | C11 | C12 | H9 | 180.0° | 179.6° |
| C10 | C11 | C12 | H10 | 177.8° | 180.0° |
| C11 | C10 | C9 | H14 | 179.6° | 179.7° |
| C9 | C10 | C11 | C12 | 1.0° | 0.4° |
| C10 | C9 | C8 | H4 | 178.5° | 179.9° |
| C9 | C10 | C11 | H9 | 179.0° | 180.0° |
| C13 | C14 | C15 | C19 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 179.9° | 180.0° |
| C13 | C14 | C19 | C18 | 179.9° | 180.0° |
| C14 | C13 | N3 | H1 | 20.0° | 0.1° |
| C14 | C13 | H6 | H7 | 121.5° | 120.0° |
| C13 | C14 | C15 | H8 | 0.1° | 0.3° |
| C13 | C14 | C19 | H13 | 0.1° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.0° |
| C15 | C14 | C13 | H6 | 82.7° | 30.0° |
| C15 | C14 | C13 | H7 | 38.3° | 150.0° |
| C14 | C15 | C16 | H11 | 179.7° | 180.0° |
| C15 | C14 | C19 | H13 | 179.8° | 180.0° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | O1 | 179.6° | 179.9° |
| C16 | C15 | C14 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | O1 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.1° |
| C17 | C16 | C15 | H8 | 179.7° | 179.8° |
| C16 | C17 | C18 | H12 | 179.7° | 180.0° |
| C16 | C17 | O1 | H15 | 180.0° | 90.0° |
| C17 | C18 | C19 | C14 | 0.2° | 0.1° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C18 | C17 | C16 | H11 | 179.7° | 179.9° |
| C17 | C18 | C19 | H13 | 179.8° | 179.9° |
| C18 | C17 | O1 | H15 | 0.0° | 90.1° |
| O1 | C17 | C18 | C19 | 179.6° | 180.0° |
| O1 | C17 | C16 | H11 | 0.4° | 0.0° |
| O1 | C17 | C18 | H12 | 0.4° | 0.1° |
| C12 | C11 | C10 | H5 | 179.0° | 180.0° |
| C14 | C19 | C18 | H13 | 180.0° | 180.0° |
| C19 | C14 | C13 | H6 | 97.5° | 150.0° |
| C19 | C14 | C13 | H7 | 141.6° | 30.0° |
| C19 | C14 | C15 | H8 | 179.8° | 179.8° |
| C14 | C19 | C18 | H12 | 179.8° | 180.0° |
| C2 | N2 | C3 | S1 | 179.9° | 180.0° |
| CL1 | C2 | N2 | C3 | 179.8° | 180.0° |
| C3 | S1 | C5 | H2 | 178.6° | 180.0° |
| H1 | N3 | C13 | H6 | 99.5° | 120.1° |
| H1 | N3 | C13 | H7 | 139.5° | 120.0° |
| H4 | C8 | C9 | H14 | 1.5° | 0.0° |
| H5 | C10 | C11 | H9 | 1.0° | 0.4° |
| H5 | C10 | C9 | H14 | 0.5° | 0.1° |
| H8 | C15 | C16 | H11 | 0.3° | 0.2° |
| H9 | C11 | C12 | H10 | 2.2° | 0.4° |
| H12 | C18 | C19 | H13 | 0.2° | 0.0° |
