3VC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N5 | sing | 1.35Å | 1.33Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| N5 | C21 | doub | 1.30Å | 1.33Å | Aromatic |
| C21 | N6 | sing | 1.36Å | 1.33Å | Aromatic |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | N6 | sing | 1.37Å | 1.32Å | Aromatic |
| C17 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| N7 | C18 | sing | 1.38Å | 1.35Å | |
| N7 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | N7 | sing | 1.47Å | 1.49Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | C10 | sing | 1.51Å | 1.53Å | |
| C5 | C1 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.36Å | 1.39Å | Aromatic |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| F1 | C7 | sing | 1.35Å | 1.35Å | |
| C6 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.34Å | 1.33Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C12 | sing | 1.48Å | 1.38Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | C16 | doub | 1.32Å | 1.31Å | Aromatic |
| N6 | H161 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C19 | C20 | 106.9° | 107.2° |
| C19 | N5 | C21 | 108.4° | 109.4° |
| N5 | C19 | C18 | 133.2° | 134.6° |
| C19 | C20 | N4 | 120.2° | 119.1° |
| C19 | C20 | N6 | 107.1° | 106.0° |
| C20 | C19 | C18 | 119.9° | 118.2° |
| N5 | C21 | N6 | 108.8° | 110.0° |
| N5 | C21 | H2 | 125.6° | 125.0° |
| N6 | C21 | H2 | 125.6° | 125.0° |
| C21 | N6 | C20 | 108.9° | 107.5° |
| C21 | N6 | H161 | 125.6° | 126.2° |
| N4 | C20 | N6 | 132.8° | 134.9° |
| C20 | N4 | C17 | 118.3° | 120.7° |
| C20 | N6 | H161 | 125.5° | 126.3° |
| N4 | C17 | H4 | 118.4° | 118.7° |
| N4 | C17 | N3 | 123.2° | 122.4° |
| H4 | C17 | N3 | 118.4° | 118.8° |
| C17 | N3 | C18 | 121.3° | 121.2° |
| N3 | C18 | C19 | 117.1° | 118.5° |
| N3 | C18 | N7 | 122.6° | 120.7° |
| C19 | C18 | N7 | 120.4° | 120.8° |
| C18 | N7 | H5 | 104.9° | 120.0° |
| C18 | N7 | C10 | 127.1° | 120.0° |
| H5 | N7 | C10 | 104.9° | 120.0° |
| N7 | C10 | H6 | 110.4° | 109.5° |
| N7 | C10 | C11 | 107.4° | 109.5° |
| N7 | C10 | C1 | 112.9° | 109.5° |
| H6 | C10 | C11 | 109.9° | 109.5° |
| H6 | C10 | C1 | 109.8° | 109.5° |
| C10 | C11 | H7 | 109.5° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.4° | 109.5° |
| C11 | C10 | C1 | 106.4° | 109.5° |
| H7 | C11 | H8 | 109.4° | 109.4° |
| H7 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| C10 | C1 | C5 | 118.8° | 120.1° |
| C10 | C1 | C2 | 122.6° | 120.1° |
| C1 | C5 | H10 | 120.9° | 120.8° |
| C1 | C5 | C4 | 118.2° | 118.3° |
| C5 | C1 | C2 | 118.6° | 119.9° |
| H10 | C5 | C4 | 120.9° | 120.9° |
| C5 | C4 | C9 | 119.4° | 121.2° |
| C5 | C4 | C3 | 120.8° | 119.2° |
| C4 | C9 | H11 | 120.2° | 120.1° |
| C4 | C9 | C8 | 119.6° | 119.7° |
| C9 | C4 | C3 | 119.8° | 119.6° |
| H11 | C9 | C8 | 120.2° | 120.2° |
| C9 | C8 | H12 | 119.7° | 119.5° |
| C9 | C8 | C7 | 120.6° | 120.9° |
| H12 | C8 | C7 | 119.7° | 119.6° |
| C8 | C7 | C6 | 120.1° | 121.0° |
| C8 | C7 | F1 | 118.8° | 119.5° |
| C6 | C7 | F1 | 121.0° | 119.5° |
| C7 | C6 | C3 | 118.9° | 119.7° |
| C7 | C6 | H13 | 120.6° | 120.1° |
| C3 | C6 | H13 | 120.6° | 120.2° |
| C6 | C3 | C4 | 120.9° | 119.1° |
| C6 | C3 | N1 | 119.2° | 120.9° |
| C4 | C3 | N1 | 120.0° | 119.9° |
| C3 | N1 | C2 | 120.8° | 121.3° |
| N1 | C2 | C1 | 121.7° | 121.5° |
| N1 | C2 | C12 | 114.9° | 119.2° |
| C1 | C2 | C12 | 123.5° | 119.3° |
| C2 | C12 | C13 | 119.9° | 119.7° |
| C2 | C12 | N2 | 118.6° | 119.7° |
| C13 | C12 | N2 | 121.4° | 120.5° |
| C12 | C13 | C14 | 118.4° | 119.1° |
| C12 | C13 | H14 | 120.8° | 120.4° |
| C12 | N2 | C16 | 121.0° | 121.6° |
| C14 | C13 | H14 | 120.8° | 120.5° |
| C13 | C14 | C15 | 118.6° | 118.5° |
| C13 | C14 | H15 | 120.7° | 120.8° |
| C15 | C14 | H15 | 120.7° | 120.7° |
| C14 | C15 | H16 | 120.0° | 120.3° |
| C14 | C15 | C16 | 120.0° | 119.4° |
| H16 | C15 | C16 | 120.0° | 120.3° |
| C15 | C16 | H17 | 119.7° | 119.6° |
| C15 | C16 | N2 | 120.6° | 120.9° |
| H17 | C16 | N2 | 119.7° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C19 | C20 | C18 | 179.8° | 179.8° |
| C19 | N5 | C21 | N6 | 0.0° | 0.0° |
| C19 | N5 | C21 | H2 | 180.0° | 180.0° |
| N5 | C19 | C20 | N4 | 178.8° | 180.0° |
| N5 | C19 | C20 | N6 | 0.6° | 0.0° |
| N5 | C19 | C18 | N3 | 179.2° | 179.9° |
| N5 | C19 | C18 | N7 | 1.0° | 0.3° |
| C20 | C19 | N5 | C21 | 0.4° | 0.0° |
| C19 | C20 | N6 | C21 | 0.7° | 0.0° |
| C19 | C20 | N4 | N6 | 179.3° | 180.0° |
| C19 | C20 | N4 | C17 | 1.3° | 0.0° |
| C20 | C19 | C18 | N3 | 0.6° | 0.4° |
| C20 | C19 | C18 | N7 | 179.3° | 180.0° |
| C19 | C20 | N6 | H161 | 179.4° | 180.0° |
| N5 | C21 | N6 | H2 | 180.0° | 180.0° |
| N5 | C21 | N6 | C20 | 0.4° | 0.0° |
| C21 | N5 | C19 | C18 | 179.8° | 179.7° |
| N5 | C21 | N6 | H161 | 179.6° | 180.0° |
| C21 | N6 | C20 | N4 | 178.7° | 180.0° |
| C21 | N6 | C20 | H161 | 180.0° | 180.0° |
| H2 | C21 | N6 | C20 | 179.6° | 180.0° |
| H2 | C21 | N6 | H161 | 0.4° | 0.0° |
| C20 | N4 | C17 | H4 | 178.7° | 179.9° |
| C20 | N4 | C17 | N3 | 1.3° | 0.0° |
| N4 | C20 | C19 | C18 | 1.0° | 0.2° |
| N4 | C20 | N6 | H161 | 1.2° | 0.0° |
| N6 | C20 | N4 | C17 | 179.4° | 180.0° |
| N6 | C20 | C19 | C18 | 179.5° | 179.8° |
| N4 | C17 | H4 | N3 | 180.0° | 179.9° |
| N4 | C17 | N3 | C18 | 0.9° | 0.1° |
| H4 | C17 | N3 | C18 | 179.1° | 179.8° |
| C17 | N3 | C18 | C19 | 0.5° | 0.4° |
| C17 | N3 | C18 | N7 | 179.3° | 179.9° |
| N3 | C18 | C19 | N7 | 179.9° | 179.6° |
| N3 | C18 | N7 | H5 | 123.8° | 180.0° |
| N3 | C18 | N7 | C10 | 1.4° | 0.0° |
| C19 | C18 | N7 | H5 | 56.4° | 0.4° |
| C19 | C18 | N7 | C10 | 178.7° | 179.5° |
| C18 | N7 | H5 | C10 | 135.8° | 180.0° |
| C18 | N7 | C10 | H6 | 49.9° | 38.5° |
| C18 | N7 | C10 | C11 | 169.6° | 81.5° |
| C18 | N7 | C10 | C1 | 73.4° | 158.5° |
| H5 | N7 | C10 | H6 | 72.5° | 141.5° |
| H5 | N7 | C10 | C11 | 47.3° | 98.5° |
| H5 | N7 | C10 | C1 | 164.2° | 21.5° |
| N7 | C10 | H6 | C11 | 118.2° | 120.0° |
| N7 | C10 | H6 | C1 | 125.1° | 120.0° |
| N7 | C10 | C11 | C1 | 121.2° | 120.0° |
| N7 | C10 | C11 | H7 | 180.0° | 60.0° |
| N7 | C10 | C11 | H8 | 60.0° | 60.0° |
| N7 | C10 | C11 | H9 | 60.0° | 180.0° |
| N7 | C10 | C1 | C5 | 40.2° | 19.3° |
| N7 | C10 | C1 | C2 | 140.9° | 160.4° |
| H6 | C10 | C11 | C1 | 118.8° | 120.0° |
| H6 | C10 | C11 | H7 | 59.9° | 60.0° |
| H6 | C10 | C11 | H8 | 60.1° | 180.0° |
| H6 | C10 | C11 | H9 | 180.0° | 60.0° |
| H6 | C10 | C1 | C5 | 163.8° | 139.3° |
| H6 | C10 | C1 | C2 | 17.3° | 40.4° |
| C10 | C11 | H7 | H8 | 120.0° | 120.0° |
| C10 | C11 | H7 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C11 | C10 | C1 | C5 | 77.3° | 100.7° |
| C11 | C10 | C1 | C2 | 101.6° | 79.6° |
| H7 | C11 | H8 | H9 | 120.0° | 120.0° |
| H7 | C11 | C10 | C1 | 58.9° | 180.0° |
| H8 | C11 | C10 | C1 | 178.9° | 60.0° |
| H9 | C11 | C10 | C1 | 61.2° | 60.0° |
| C10 | C1 | C5 | C2 | 179.0° | 179.7° |
| C10 | C1 | C5 | H10 | 0.3° | 0.0° |
| C10 | C1 | C5 | C4 | 179.7° | 180.0° |
| C10 | C1 | C2 | N1 | 179.9° | 179.7° |
| C10 | C1 | C2 | C12 | 0.7° | 0.3° |
| C1 | C5 | H10 | C4 | 180.0° | 180.0° |
| C1 | C5 | C4 | C9 | 179.2° | 179.9° |
| C1 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C1 | C2 | N1 | 0.9° | 0.5° |
| C5 | C1 | C2 | C12 | 179.7° | 179.9° |
| H10 | C5 | C4 | C9 | 0.9° | 0.1° |
| H10 | C5 | C4 | C3 | 179.3° | 180.0° |
| H10 | C5 | C1 | C2 | 179.2° | 179.8° |
| C5 | C4 | C9 | C3 | 179.8° | 179.9° |
| C5 | C4 | C9 | H11 | 0.7° | 0.1° |
| C5 | C4 | C9 | C8 | 179.3° | 180.0° |
| C5 | C4 | C3 | C6 | 179.9° | 180.0° |
| C5 | C4 | C3 | N1 | 0.7° | 0.0° |
| C4 | C5 | C1 | C2 | 0.7° | 0.2° |
| C4 | C9 | H11 | C8 | 180.0° | 179.9° |
| C4 | C9 | C8 | H12 | 179.0° | 180.0° |
| C4 | C9 | C8 | C7 | 1.0° | 0.0° |
| C9 | C4 | C3 | C6 | 0.1° | 0.1° |
| C9 | C4 | C3 | N1 | 179.1° | 180.0° |
| H11 | C9 | C8 | H12 | 1.0° | 0.1° |
| H11 | C9 | C8 | C7 | 179.0° | 179.9° |
| H11 | C9 | C4 | C3 | 179.5° | 180.0° |
| C9 | C8 | H12 | C7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.8° | 0.0° |
| C9 | C8 | C7 | F1 | 179.7° | 180.0° |
| C8 | C9 | C4 | C3 | 0.5° | 0.0° |
| H12 | C8 | C7 | C6 | 179.2° | 180.0° |
| H12 | C8 | C7 | F1 | 0.3° | 0.0° |
| C8 | C7 | C6 | F1 | 179.5° | 180.0° |
| C8 | C7 | C6 | C3 | 0.2° | 0.0° |
| C8 | C7 | C6 | H13 | 179.8° | 180.0° |
| C7 | C6 | C3 | H13 | 180.0° | 179.9° |
| C7 | C6 | C3 | C4 | 0.3° | 0.1° |
| C7 | C6 | C3 | N1 | 178.9° | 180.0° |
| F1 | C7 | C6 | C3 | 179.6° | 180.0° |
| F1 | C7 | C6 | H13 | 0.4° | 0.0° |
| C6 | C3 | C4 | N1 | 179.2° | 179.9° |
| C6 | C3 | N1 | C2 | 179.9° | 179.7° |
| H13 | C6 | C3 | C4 | 179.7° | 180.0° |
| H13 | C6 | C3 | N1 | 1.1° | 0.1° |
| C4 | C3 | N1 | C2 | 0.9° | 0.3° |
| C3 | N1 | C2 | C1 | 1.0° | 0.6° |
| C3 | N1 | C2 | C12 | 179.6° | 180.0° |
| N1 | C2 | C1 | C12 | 179.4° | 179.4° |
| N1 | C2 | C12 | C13 | 95.8° | 26.7° |
| N1 | C2 | C12 | N2 | 81.8° | 153.1° |
| C1 | C2 | C12 | C13 | 84.8° | 152.7° |
| C1 | C2 | C12 | N2 | 97.7° | 27.5° |
| C2 | C12 | C13 | N2 | 177.5° | 179.8° |
| C2 | C12 | C13 | C14 | 178.7° | 180.0° |
| C2 | C12 | C13 | H14 | 1.2° | 0.0° |
| C2 | C12 | N2 | C16 | 178.8° | 179.8° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C12 | C13 | C14 | H15 | 179.5° | 180.0° |
| C13 | C12 | N2 | C16 | 1.4° | 0.5° |
| N2 | C12 | C13 | C14 | 1.3° | 0.2° |
| N2 | C12 | C13 | H14 | 178.7° | 179.8° |
| C12 | N2 | C16 | C15 | 0.7° | 0.5° |
| C12 | N2 | C16 | H17 | 179.3° | 179.7° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| H14 | C13 | C14 | C15 | 179.4° | 180.0° |
| H14 | C13 | C14 | H15 | 0.6° | 0.0° |
| C14 | C15 | H16 | C16 | 180.0° | 180.0° |
| C14 | C15 | C16 | H17 | 180.0° | 180.0° |
| C14 | C15 | C16 | N2 | 0.0° | 0.2° |
| H15 | C14 | C15 | H16 | 0.1° | 0.0° |
| H15 | C14 | C15 | C16 | 179.9° | 180.0° |
| H16 | C15 | C16 | H17 | 0.0° | 0.0° |
| H16 | C15 | C16 | N2 | 180.0° | 179.8° |
| C15 | C16 | H17 | N2 | 180.0° | 179.8° |
