6CB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C5 | sing | 1.39Å | 1.36Å | |
| N1 | C5 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | F | sing | 1.35Å | 1.35Å | |
| C3 | C6 | sing | 1.48Å | 1.49Å | |
| C17 | C13 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | C12 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N3 | sing | 1.40Å | 1.42Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C11 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.50Å | |
| C12 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | O | doub | 1.22Å | 1.23Å | |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | N5 | sing | 1.39Å | 1.39Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C5 | N1 | 116.6° | 119.7° |
| N | C5 | C4 | 121.3° | 119.6° |
| C5 | N | H6 | 109.5° | 120.0° |
| C5 | N | H5 | 109.5° | 120.0° |
| C5 | N1 | C1 | 118.8° | 121.9° |
| N1 | C5 | C4 | 122.0° | 120.7° |
| N1 | C1 | C | 116.6° | 119.5° |
| N1 | C1 | C2 | 121.8° | 121.0° |
| C19 | C20 | C21 | 120.4° | 120.3° |
| C20 | C19 | C18 | 120.3° | 120.2° |
| C20 | C19 | H16 | 119.9° | 119.9° |
| C19 | C20 | H17 | 119.8° | 119.9° |
| C20 | C21 | C22 | 118.6° | 120.1° |
| C21 | C20 | H17 | 119.8° | 119.8° |
| C20 | C21 | H18 | 120.7° | 119.9° |
| C | C1 | C2 | 121.6° | 119.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C5 | C4 | C3 | 118.9° | 119.0° |
| C5 | C4 | H4 | 120.6° | 120.5° |
| C19 | C18 | C17 | 121.0° | 119.9° |
| C19 | C18 | H15 | 119.5° | 120.1° |
| C18 | C19 | H16 | 119.9° | 119.9° |
| C1 | C2 | C3 | 120.2° | 119.1° |
| C1 | C2 | H3 | 119.9° | 120.4° |
| C21 | C22 | C17 | 123.1° | 119.9° |
| C21 | C22 | F | 117.7° | 120.1° |
| C22 | C21 | H18 | 120.7° | 120.0° |
| C4 | C3 | C2 | 118.3° | 118.3° |
| C4 | C3 | C6 | 120.6° | 120.9° |
| C3 | C4 | H4 | 120.5° | 120.5° |
| C2 | C3 | C6 | 121.1° | 120.8° |
| C3 | C2 | H3 | 119.9° | 120.4° |
| C18 | C17 | C22 | 116.7° | 119.7° |
| C18 | C17 | C13 | 119.9° | 120.1° |
| C17 | C18 | H15 | 119.5° | 120.0° |
| C17 | C22 | F | 119.2° | 120.1° |
| C22 | C17 | C13 | 123.3° | 120.2° |
| C3 | C6 | C7 | 118.2° | 121.0° |
| C3 | C6 | C10 | 123.5° | 120.9° |
| C17 | C13 | N4 | 115.9° | 119.5° |
| C17 | C13 | C14 | 122.2° | 119.6° |
| C6 | C7 | C8 | 118.9° | 119.2° |
| C7 | C6 | C10 | 118.3° | 118.1° |
| C6 | C7 | H7 | 120.6° | 120.4° |
| C7 | C8 | N2 | 124.0° | 121.0° |
| C7 | C8 | H8 | 118.0° | 119.5° |
| C8 | C7 | H7 | 120.5° | 120.4° |
| C6 | C10 | N3 | 119.9° | 120.5° |
| C6 | C10 | C9 | 117.3° | 118.9° |
| N4 | C13 | C14 | 121.6° | 120.9° |
| C13 | N4 | C12 | 119.3° | 121.6° |
| C13 | C14 | C15 | 119.0° | 119.4° |
| C13 | C14 | H11 | 120.5° | 120.2° |
| N4 | C12 | C11 | 115.1° | 119.7° |
| N4 | C12 | C16 | 123.0° | 120.6° |
| C8 | N2 | C9 | 117.0° | 122.1° |
| N2 | C8 | H8 | 118.0° | 119.4° |
| N3 | C10 | C9 | 122.5° | 120.6° |
| C10 | N3 | C11 | 129.1° | 120.0° |
| C10 | N3 | H10 | 115.5° | 120.0° |
| C10 | C9 | N2 | 124.4° | 120.8° |
| C10 | C9 | H9 | 117.8° | 119.6° |
| N3 | C11 | C12 | 113.6° | 120.0° |
| N3 | C11 | O | 124.8° | 120.0° |
| C11 | N3 | H10 | 115.5° | 120.0° |
| C14 | C15 | C16 | 121.3° | 118.5° |
| C15 | C14 | H11 | 120.5° | 120.3° |
| C14 | C15 | H12 | 119.3° | 120.7° |
| N2 | C9 | H9 | 117.8° | 119.6° |
| C11 | C12 | C16 | 121.8° | 119.7° |
| C12 | C11 | O | 121.5° | 120.0° |
| C12 | C16 | C15 | 115.7° | 119.0° |
| C12 | C16 | N5 | 124.1° | 120.5° |
| C15 | C16 | N5 | 120.2° | 120.5° |
| C16 | C15 | H12 | 119.3° | 120.8° |
| C16 | N5 | H13 | 109.5° | 120.0° |
| C16 | N5 | H14 | 109.4° | 120.0° |
| H13 | N5 | H14 | 109.5° | 120.0° |
| H6 | N | H5 | 109.4° | 120.0° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C5 | N1 | C4 | 176.2° | 179.9° |
| N | C5 | N1 | C1 | 174.4° | 180.0° |
| N | C5 | C4 | C3 | 174.7° | 180.0° |
| N | C5 | C4 | H4 | 5.3° | 0.1° |
| C5 | N | H6 | H5 | 120.0° | 179.9° |
| C5 | N1 | C1 | C | 174.7° | 179.7° |
| C5 | N1 | C1 | C2 | 1.8° | 0.0° |
| N1 | C5 | C4 | C3 | 1.4° | 0.0° |
| N1 | C5 | C4 | H4 | 178.6° | 179.9° |
| N1 | C5 | N | H6 | 0.0° | 179.9° |
| N1 | C5 | N | H5 | 120.0° | 0.0° |
| N1 | C1 | C | C2 | 176.6° | 179.7° |
| C1 | N1 | C5 | C4 | 1.8° | 0.0° |
| N1 | C1 | C2 | C3 | 1.5° | 0.1° |
| N1 | C1 | C2 | H3 | 178.5° | 180.0° |
| N1 | C1 | C | H1 | 0.0° | 90.3° |
| N1 | C1 | C | H | 120.0° | 29.7° |
| N1 | C1 | C | H2 | 120.0° | 149.7° |
| C19 | C20 | C21 | H17 | 180.0° | 179.9° |
| C20 | C19 | C18 | H16 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.9° | 0.3° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C20 | C19 | C18 | H15 | 179.8° | 179.9° |
| C19 | C20 | C21 | H18 | 179.1° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.1° |
| C20 | C21 | C22 | H18 | 180.0° | 179.7° |
| C20 | C21 | C22 | C17 | 1.6° | 0.6° |
| C20 | C21 | C22 | F | 177.3° | 180.0° |
| C21 | C20 | C19 | H16 | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 174.9° | 179.7° |
| C | C1 | C2 | H3 | 5.1° | 0.3° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.9° | 0.0° |
| C5 | C4 | C3 | C6 | 178.3° | 180.0° |
| C4 | C5 | N | H6 | 176.2° | 0.1° |
| C4 | C5 | N | H5 | 56.2° | 180.0° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.9° | 0.2° |
| C19 | C18 | C17 | C13 | 176.6° | 180.0° |
| C18 | C19 | C20 | H17 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 178.3° | 180.0° |
| C2 | C1 | C | H1 | 176.6° | 90.0° |
| C2 | C1 | C | H | 63.4° | 150.0° |
| C2 | C1 | C | H2 | 56.6° | 30.0° |
| C21 | C22 | C17 | C18 | 1.6° | 0.6° |
| C21 | C22 | C17 | F | 179.0° | 179.4° |
| C21 | C22 | C17 | C13 | 175.8° | 179.7° |
| C22 | C21 | C20 | H17 | 179.1° | 179.7° |
| C4 | C3 | C2 | C6 | 179.3° | 179.9° |
| C4 | C3 | C6 | C7 | 54.8° | 130.0° |
| C4 | C3 | C6 | C10 | 128.9° | 50.5° |
| C4 | C3 | C2 | H3 | 179.0° | 180.0° |
| C2 | C3 | C6 | C7 | 126.0° | 49.9° |
| C2 | C3 | C6 | C10 | 50.3° | 129.5° |
| C2 | C3 | C4 | H4 | 179.1° | 179.9° |
| C18 | C17 | C22 | C13 | 177.4° | 179.7° |
| C18 | C17 | C22 | F | 177.4° | 180.0° |
| C18 | C17 | C13 | N4 | 30.5° | 132.0° |
| C18 | C17 | C13 | C14 | 143.9° | 48.0° |
| C17 | C18 | C19 | H16 | 179.8° | 180.0° |
| C22 | C17 | C13 | N4 | 152.2° | 48.2° |
| C22 | C17 | C13 | C14 | 33.5° | 131.7° |
| C22 | C17 | C18 | H15 | 179.1° | 179.8° |
| C17 | C22 | C21 | H18 | 178.4° | 179.7° |
| F | C22 | C17 | C13 | 5.2° | 0.3° |
| F | C22 | C21 | H18 | 2.6° | 0.3° |
| C3 | C6 | C7 | C10 | 176.5° | 179.5° |
| C3 | C6 | C7 | C8 | 174.6° | 180.0° |
| C3 | C6 | C10 | N3 | 12.2° | 0.3° |
| C3 | C6 | C10 | C9 | 173.3° | 180.0° |
| C6 | C3 | C2 | H3 | 1.7° | 0.0° |
| C3 | C6 | C7 | H7 | 5.4° | 0.5° |
| C6 | C3 | C4 | H4 | 1.7° | 0.0° |
| C17 | C13 | N4 | C14 | 174.4° | 180.0° |
| C17 | C13 | N4 | C12 | 173.1° | 179.9° |
| C17 | C13 | C14 | C15 | 174.0° | 179.7° |
| C17 | C13 | C14 | H11 | 6.0° | 0.0° |
| C13 | C17 | C18 | H15 | 3.4° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.5° |
| C6 | C7 | C8 | N2 | 0.4° | 0.2° |
| C7 | C6 | C10 | N3 | 171.5° | 179.8° |
| C7 | C6 | C10 | C9 | 3.1° | 0.5° |
| C6 | C7 | C8 | H8 | 179.6° | 179.8° |
| C8 | C7 | C6 | C10 | 2.0° | 0.5° |
| C7 | C8 | N2 | H8 | 180.0° | 180.0° |
| C7 | C8 | N2 | C9 | 1.5° | 0.0° |
| C6 | C10 | N3 | C9 | 174.2° | 179.7° |
| C6 | C10 | N3 | C11 | 155.1° | 151.4° |
| C6 | C10 | C9 | N2 | 2.1° | 0.3° |
| C6 | C10 | N3 | H10 | 24.9° | 28.6° |
| C6 | C10 | C9 | H9 | 177.9° | 179.7° |
| C10 | C6 | C7 | H7 | 178.0° | 180.0° |
| N4 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | N4 | C12 | C11 | 175.5° | 180.0° |
| C13 | N4 | C12 | C16 | 1.8° | 0.2° |
| N4 | C13 | C14 | H11 | 180.0° | 180.0° |
| C14 | C13 | N4 | C12 | 1.3° | 0.0° |
| C13 | C14 | C15 | H11 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.8° | 0.2° |
| C13 | C14 | C15 | H12 | 179.2° | 180.0° |
| N4 | C12 | C11 | N3 | 5.9° | 5.8° |
| N4 | C12 | C11 | C16 | 177.3° | 179.8° |
| N4 | C12 | C11 | O | 172.4° | 174.3° |
| N4 | C12 | C16 | C15 | 1.0° | 0.2° |
| N4 | C12 | C16 | N5 | 178.7° | 179.8° |
| C8 | N2 | C9 | C10 | 0.2° | 0.0° |
| C8 | N2 | C9 | H9 | 179.8° | 180.0° |
| N2 | C8 | C7 | H7 | 179.6° | 179.7° |
| C10 | N3 | C11 | H10 | 180.0° | 179.9° |
| N3 | C10 | C9 | N2 | 172.3° | 180.0° |
| C10 | N3 | C11 | C12 | 175.1° | 175.7° |
| C10 | N3 | C11 | O | 3.1° | 4.2° |
| N3 | C10 | C9 | H9 | 7.7° | 0.1° |
| C9 | C10 | N3 | C11 | 19.1° | 28.2° |
| C10 | C9 | N2 | H9 | 180.0° | 180.0° |
| C9 | C10 | N3 | H10 | 160.9° | 151.7° |
| N3 | C11 | C12 | O | 178.3° | 179.9° |
| N3 | C11 | C12 | C16 | 176.8° | 174.5° |
| C14 | C15 | C16 | C12 | 0.3° | 0.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.8° |
| C14 | C15 | C16 | N5 | 177.5° | 180.0° |
| C9 | N2 | C8 | H8 | 178.5° | 180.0° |
| C11 | C12 | C16 | C15 | 176.1° | 180.0° |
| C11 | C12 | C16 | N5 | 1.6° | 0.0° |
| C12 | C11 | N3 | H10 | 4.9° | 4.3° |
| C16 | C12 | C11 | O | 5.0° | 5.4° |
| C12 | C16 | C15 | N5 | 177.8° | 180.0° |
| C12 | C16 | C15 | H12 | 179.7° | 179.8° |
| C12 | C16 | N5 | H13 | 180.0° | 10.8° |
| C12 | C16 | N5 | H14 | 60.0° | 169.3° |
| O | C11 | N3 | H10 | 176.9° | 175.8° |
| C16 | C15 | C14 | H11 | 179.2° | 179.9° |
| C15 | C16 | N5 | H13 | 2.4° | 169.2° |
| C15 | C16 | N5 | H14 | 122.4° | 10.8° |
| N5 | C16 | C15 | H12 | 2.5° | 0.2° |
| C16 | N5 | H13 | H14 | 120.0° | 180.0° |
| H11 | C14 | C15 | H12 | 0.8° | 0.3° |
| H15 | C18 | C19 | H16 | 0.2° | 0.0° |
| H16 | C19 | C20 | H17 | 0.2° | 0.1° |
| H17 | C20 | C21 | H18 | 0.9° | 0.1° |
| H8 | C8 | C7 | H7 | 0.4° | 0.3° |
| H1 | C | H | H2 | 120.0° | 120.0° |
