0VM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C7 | trip | 1.14Å | 1.15Å | |
| C1 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | N5 | sing | 1.32Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.43Å | 1.39Å | |
| C2 | C3 | doub | 1.38Å | 1.46Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.47Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.46Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.39Å | Aromatic |
| C8 | C14 | sing | 1.40Å | 1.47Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.52Å | |
| F3 | C5 | sing | 1.40Å | 1.36Å | |
| C4 | O1 | sing | 1.36Å | 1.39Å | |
| C10 | N3 | sing | 1.39Å | 1.32Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.47Å | Aromatic |
| N3 | C12 | sing | 1.37Å | 1.35Å | Aromatic |
| C5 | F1 | sing | 1.40Å | 1.35Å | |
| C5 | F2 | sing | 1.40Å | 1.35Å | |
| C16 | C17 | doub | 1.38Å | 1.44Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.45Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.47Å | Aromatic |
| O1 | C15 | sing | 1.36Å | 1.44Å | |
| C17 | C18 | sing | 1.39Å | 1.46Å | Aromatic |
| C15 | C20 | doub | 1.39Å | 1.46Å | Aromatic |
| C11 | C13 | sing | 1.40Å | 1.46Å | Aromatic |
| C11 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| C12 | N1 | sing | 1.38Å | 1.46Å | |
| C12 | N4 | doub | 1.31Å | 1.30Å | Aromatic |
| C18 | N1 | sing | 1.40Å | 1.36Å | |
| C18 | C19 | doub | 1.39Å | 1.44Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.46Å | Aromatic |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C7 | C8 | 178.4° | 180.0° |
| C6 | C1 | C2 | 117.7° | 119.3° |
| C1 | C6 | N5 | 120.5° | 120.8° |
| C6 | C1 | H11 | 121.2° | 120.3° |
| C1 | C6 | H13 | 119.8° | 119.6° |
| C1 | C2 | C3 | 121.0° | 118.5° |
| C2 | C1 | H11 | 121.2° | 120.4° |
| C1 | C2 | H12 | 119.5° | 120.7° |
| C6 | N5 | C4 | 122.6° | 121.7° |
| N5 | C6 | H13 | 119.8° | 119.6° |
| C7 | C8 | C9 | 118.1° | 120.0° |
| C7 | C8 | C14 | 117.8° | 119.9° |
| C2 | C3 | C4 | 118.3° | 119.1° |
| C2 | C3 | C5 | 117.6° | 120.5° |
| C3 | C2 | H12 | 119.5° | 120.8° |
| C8 | C9 | C10 | 117.8° | 119.6° |
| C9 | C8 | C14 | 124.1° | 120.1° |
| C8 | C9 | H1 | 121.1° | 120.2° |
| C9 | C10 | N3 | 133.6° | 133.8° |
| C9 | C10 | C11 | 119.1° | 120.0° |
| C10 | C9 | H1 | 121.1° | 120.2° |
| N5 | C4 | C3 | 119.9° | 120.6° |
| N5 | C4 | O1 | 119.6° | 119.7° |
| C8 | C14 | C13 | 117.2° | 120.4° |
| C8 | C14 | H3 | 121.4° | 119.8° |
| C4 | C3 | C5 | 124.1° | 120.4° |
| C3 | C4 | O1 | 120.5° | 119.7° |
| C3 | C5 | F3 | 107.8° | 109.5° |
| C3 | C5 | F1 | 113.5° | 109.5° |
| C3 | C5 | F2 | 108.9° | 109.5° |
| F3 | C5 | F1 | 108.2° | 109.4° |
| F3 | C5 | F2 | 109.6° | 109.5° |
| C4 | O1 | C15 | 120.3° | 118.0° |
| N3 | C10 | C11 | 107.3° | 106.1° |
| C10 | N3 | C12 | 106.2° | 107.2° |
| C10 | N3 | H4 | 126.9° | 126.4° |
| C10 | C11 | C13 | 122.2° | 119.7° |
| C10 | C11 | N4 | 105.1° | 107.1° |
| N3 | C12 | N1 | 123.2° | 125.0° |
| N3 | C12 | N4 | 114.0° | 109.9° |
| C12 | N3 | H4 | 126.9° | 126.4° |
| F1 | C5 | F2 | 108.8° | 109.4° |
| C17 | C16 | C15 | 117.0° | 120.0° |
| C16 | C17 | C18 | 119.2° | 120.0° |
| C17 | C16 | H6 | 121.5° | 120.0° |
| C16 | C17 | H7 | 120.4° | 120.0° |
| C16 | C15 | O1 | 117.0° | 120.0° |
| C16 | C15 | C20 | 124.7° | 120.0° |
| C15 | C16 | H6 | 121.5° | 120.0° |
| C14 | C13 | C11 | 119.5° | 120.1° |
| C14 | C13 | H2 | 120.2° | 119.9° |
| C13 | C14 | H3 | 121.4° | 119.7° |
| O1 | C15 | C20 | 118.3° | 120.0° |
| C17 | C18 | N1 | 123.1° | 120.0° |
| C17 | C18 | C19 | 123.4° | 120.0° |
| C18 | C17 | H7 | 120.4° | 120.0° |
| C15 | C20 | C19 | 117.3° | 120.1° |
| C15 | C20 | H9 | 121.3° | 120.0° |
| C13 | C11 | N4 | 132.7° | 133.2° |
| C11 | C13 | H2 | 120.2° | 119.9° |
| C11 | N4 | C12 | 107.5° | 109.8° |
| N1 | C12 | N4 | 122.8° | 125.1° |
| C12 | N1 | C18 | 125.3° | 120.0° |
| C12 | N1 | H10 | 117.3° | 120.0° |
| N1 | C18 | C19 | 113.5° | 120.0° |
| C18 | N1 | H10 | 117.4° | 120.0° |
| C18 | C19 | C20 | 118.3° | 120.0° |
| C18 | C19 | H8 | 120.9° | 120.1° |
| C20 | C19 | H8 | 120.9° | 120.0° |
| C19 | C20 | H9 | 121.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | C8 | C9 | 8.2° | 98.9° |
| N2 | C7 | C8 | C14 | 171.2° | 80.8° |
| C6 | C1 | C2 | H11 | 180.0° | 179.8° |
| C1 | C6 | N5 | H13 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | N5 | C4 | 0.0° | 0.0° |
| C6 | C1 | C2 | H12 | 179.9° | 180.0° |
| C2 | C1 | C6 | N5 | 0.3° | 0.0° |
| C1 | C2 | C3 | H12 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | C5 | 177.8° | 180.0° |
| C2 | C1 | C6 | H13 | 179.7° | 180.0° |
| C6 | N5 | C4 | C3 | 0.5° | 0.0° |
| C6 | N5 | C4 | O1 | 178.2° | 180.0° |
| N5 | C6 | C1 | H11 | 179.7° | 179.7° |
| C7 | C8 | C9 | C14 | 179.4° | 179.7° |
| C7 | C8 | C9 | C10 | 179.4° | 179.7° |
| C7 | C8 | C14 | C13 | 179.6° | 179.8° |
| C7 | C8 | C9 | H1 | 0.6° | 0.3° |
| C7 | C8 | C14 | H3 | 0.4° | 0.3° |
| C2 | C3 | C4 | N5 | 0.6° | 0.0° |
| C2 | C3 | C4 | C5 | 178.0° | 180.0° |
| C2 | C3 | C5 | F3 | 29.2° | 120.0° |
| C2 | C3 | C4 | O1 | 178.0° | 180.0° |
| C2 | C3 | C5 | F1 | 149.0° | 0.0° |
| C2 | C3 | C5 | F2 | 89.6° | 120.0° |
| C3 | C2 | C1 | H11 | 179.9° | 179.7° |
| C8 | C9 | C10 | H1 | 180.0° | 180.0° |
| C8 | C9 | C10 | N3 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C14 | C13 | 0.2° | 0.1° |
| C9 | C8 | C14 | H3 | 179.8° | 180.0° |
| C10 | C9 | C8 | C14 | 0.1° | 0.0° |
| C9 | C10 | N3 | C11 | 180.0° | 180.0° |
| C9 | C10 | N3 | C12 | 180.0° | 180.0° |
| C9 | C10 | C11 | C13 | 0.2° | 0.0° |
| C9 | C10 | C11 | N4 | 179.9° | 180.0° |
| C9 | C10 | N3 | H4 | 0.0° | 0.0° |
| N5 | C4 | C3 | O1 | 178.7° | 180.0° |
| N5 | C4 | C3 | C5 | 177.4° | 180.0° |
| N5 | C4 | O1 | C15 | 12.6° | 5.0° |
| C4 | N5 | C6 | H13 | 180.0° | 180.0° |
| C8 | C14 | C13 | H3 | 180.0° | 180.0° |
| C8 | C14 | C13 | C11 | 0.2° | 0.1° |
| C14 | C8 | C9 | H1 | 180.0° | 180.0° |
| C8 | C14 | C13 | H2 | 179.7° | 180.0° |
| C4 | C3 | C5 | F3 | 148.8° | 60.0° |
| C4 | C3 | C5 | F1 | 29.0° | 180.0° |
| C4 | C3 | C5 | F2 | 92.4° | 60.0° |
| C3 | C4 | O1 | C15 | 166.1° | 175.0° |
| C4 | C3 | C2 | H12 | 179.6° | 180.0° |
| C3 | C5 | F3 | F1 | 123.2° | 120.0° |
| C3 | C5 | F3 | F2 | 118.3° | 120.1° |
| C5 | C3 | C4 | O1 | 4.0° | 0.1° |
| C3 | C5 | F1 | F2 | 121.4° | 120.0° |
| C5 | C3 | C2 | H12 | 2.2° | 0.0° |
| F3 | C5 | F1 | F2 | 119.0° | 120.0° |
| C4 | O1 | C15 | C16 | 110.4° | 104.6° |
| C4 | O1 | C15 | C20 | 70.4° | 75.2° |
| C10 | N3 | C12 | H4 | 180.0° | 180.0° |
| N3 | C10 | C11 | C13 | 179.8° | 180.0° |
| N3 | C10 | C11 | N4 | 0.1° | 0.0° |
| C10 | N3 | C12 | N1 | 179.8° | 180.0° |
| C10 | N3 | C12 | N4 | 0.0° | 0.0° |
| N3 | C10 | C9 | H1 | 0.3° | 0.0° |
| C11 | C10 | N3 | C12 | 0.0° | 0.0° |
| C10 | C11 | C13 | C14 | 0.1° | 0.0° |
| C10 | C11 | C13 | N4 | 179.9° | 180.0° |
| C10 | C11 | N4 | C12 | 0.1° | 0.0° |
| C11 | C10 | C9 | H1 | 179.8° | 180.0° |
| C10 | C11 | C13 | H2 | 179.9° | 179.9° |
| C11 | C10 | N3 | H4 | 180.0° | 180.0° |
| N3 | C12 | N4 | C11 | 0.1° | 0.0° |
| N3 | C12 | N1 | N4 | 179.8° | 180.0° |
| N3 | C12 | N1 | C18 | 42.7° | 174.2° |
| N3 | C12 | N1 | H10 | 137.3° | 5.8° |
| C17 | C16 | C15 | H6 | 180.0° | 179.9° |
| C17 | C16 | C15 | O1 | 179.4° | 179.8° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.2° | 0.0° |
| C16 | C17 | C18 | N1 | 179.8° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C15 | O1 | C20 | 179.2° | 179.8° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C20 | C19 | 0.4° | 0.1° |
| C15 | C16 | C17 | H7 | 179.9° | 180.0° |
| C16 | C15 | C20 | H9 | 179.6° | 179.9° |
| C14 | C13 | C11 | H2 | 180.0° | 179.9° |
| C14 | C13 | C11 | N4 | 179.8° | 179.9° |
| O1 | C15 | C20 | C19 | 179.5° | 179.7° |
| O1 | C15 | C16 | H6 | 0.6° | 0.3° |
| O1 | C15 | C20 | H9 | 0.4° | 0.2° |
| C17 | C18 | N1 | C12 | 10.5° | 154.4° |
| C17 | C18 | N1 | C19 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C18 | C17 | C16 | H6 | 179.8° | 180.0° |
| C17 | C18 | C19 | H8 | 179.7° | 180.0° |
| C17 | C18 | N1 | H10 | 169.6° | 25.7° |
| C15 | C20 | C19 | C18 | 0.1° | 0.1° |
| C15 | C20 | C19 | H9 | 180.0° | 179.9° |
| C20 | C15 | C16 | H6 | 179.8° | 179.9° |
| C15 | C20 | C19 | H8 | 179.9° | 180.0° |
| C13 | C11 | N4 | C12 | 179.8° | 180.0° |
| C11 | C13 | C14 | H3 | 179.8° | 180.0° |
| C11 | N4 | C12 | N1 | 179.7° | 180.0° |
| N4 | C11 | C13 | H2 | 0.2° | 0.0° |
| C12 | N1 | C18 | H10 | 180.0° | 179.9° |
| C12 | N1 | C18 | C19 | 169.7° | 25.6° |
| N1 | C12 | N3 | H4 | 0.2° | 0.0° |
| N4 | C12 | N1 | C18 | 137.1° | 5.9° |
| N4 | C12 | N3 | H4 | 179.9° | 180.0° |
| N4 | C12 | N1 | H10 | 42.9° | 174.2° |
| N1 | C18 | C19 | C20 | 179.9° | 179.9° |
| N1 | C18 | C17 | H7 | 0.2° | 0.0° |
| N1 | C18 | C19 | H8 | 0.1° | 0.1° |
| C18 | C19 | C20 | H8 | 180.0° | 179.9° |
| C19 | C18 | C17 | H7 | 179.6° | 180.0° |
| C18 | C19 | C20 | H9 | 179.9° | 180.0° |
| C19 | C18 | N1 | H10 | 10.3° | 154.3° |
| H2 | C13 | C14 | H3 | 0.3° | 0.1° |
| H6 | C16 | C17 | H7 | 0.2° | 0.0° |
| H8 | C19 | C20 | H9 | 0.1° | 0.1° |
| H11 | C1 | C2 | H12 | 0.1° | 0.3° |
| H11 | C1 | C6 | H13 | 0.3° | 0.3° |
