6YN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | C5 | doub | 1.38Å | 1.35Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | N2 | sing | 1.35Å | 1.37Å | Aromatic |
| C8 | N4 | sing | 1.39Å | 1.33Å | |
| N2 | N1 | sing | 1.40Å | 1.24Å | Aromatic |
| C7 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| N4 | C13 | sing | 1.40Å | 1.33Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C4 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.41Å | |
| F2 | C10 | sing | 1.35Å | 1.34Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N6 | sing | 1.39Å | 1.41Å | |
| C3 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| N6 | C18 | sing | 1.47Å | 1.50Å | |
| N6 | C22 | sing | 1.47Å | 1.48Å | |
| F1 | C12 | sing | 1.35Å | 1.34Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C11 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C21 | N7 | sing | 1.47Å | 1.47Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| N7 | H20 | sing | 1.01Å | 1.00Å | |
| N7 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C9 | C5 | 109.7° | 107.5° |
| C9 | N3 | C8 | 106.9° | 109.9° |
| N3 | C9 | H6 | 125.1° | 126.3° |
| C9 | C5 | C6 | 135.3° | 134.0° |
| C9 | C5 | N2 | 107.6° | 106.4° |
| C5 | C9 | H6 | 125.2° | 126.2° |
| N3 | C8 | N2 | 110.2° | 109.2° |
| N3 | C8 | N4 | 132.7° | 125.4° |
| C6 | C5 | N2 | 117.1° | 119.5° |
| C5 | C6 | C7 | 117.4° | 119.1° |
| C5 | C6 | H5 | 121.3° | 120.5° |
| C5 | N2 | C8 | 105.6° | 106.9° |
| C5 | N2 | N1 | 124.6° | 119.6° |
| C6 | C7 | C4 | 120.6° | 120.2° |
| C6 | C7 | H4 | 119.7° | 119.9° |
| C7 | C6 | H5 | 121.3° | 120.5° |
| N5 | C17 | C13 | 120.4° | 120.8° |
| C17 | N5 | C16 | 121.9° | 121.9° |
| N5 | C17 | H8 | 119.8° | 119.6° |
| C17 | C13 | N4 | 122.3° | 120.5° |
| C17 | C13 | C14 | 118.9° | 118.9° |
| C13 | C17 | H8 | 119.8° | 119.6° |
| N5 | C16 | C15 | 121.3° | 121.0° |
| N5 | C16 | H9 | 119.4° | 119.5° |
| N2 | C8 | N4 | 117.1° | 125.3° |
| C8 | N2 | N1 | 129.7° | 133.5° |
| C8 | N4 | C13 | 129.2° | 120.0° |
| C8 | N4 | H7 | 115.4° | 120.0° |
| N2 | N1 | C4 | 123.1° | 120.6° |
| C7 | C4 | N1 | 117.2° | 121.1° |
| C7 | C4 | C3 | 123.3° | 119.4° |
| C4 | C7 | H4 | 119.7° | 119.9° |
| N4 | C13 | C14 | 118.7° | 120.6° |
| C13 | N4 | H7 | 115.4° | 120.0° |
| C13 | C14 | C15 | 119.3° | 118.3° |
| C13 | C14 | N6 | 122.4° | 120.9° |
| C16 | C15 | C14 | 118.2° | 119.2° |
| C15 | C16 | H9 | 119.4° | 119.5° |
| C16 | C15 | H10 | 120.9° | 120.4° |
| N1 | C4 | C3 | 119.6° | 119.5° |
| C4 | C3 | C10 | 122.0° | 120.1° |
| C4 | C3 | C12 | 120.3° | 120.1° |
| F2 | C10 | C3 | 119.6° | 120.1° |
| F2 | C10 | C1 | 119.1° | 120.1° |
| C15 | C14 | N6 | 118.3° | 120.9° |
| C14 | C15 | H10 | 120.9° | 120.4° |
| C14 | N6 | C18 | 117.4° | 111.0° |
| C14 | N6 | C22 | 120.9° | 111.0° |
| C10 | C3 | C12 | 117.7° | 119.7° |
| C3 | C10 | C1 | 121.3° | 119.8° |
| C3 | C12 | F1 | 120.0° | 120.1° |
| C3 | C12 | C11 | 121.5° | 119.8° |
| C10 | C1 | C2 | 120.4° | 120.2° |
| C10 | C1 | H3 | 119.8° | 119.9° |
| C18 | N6 | C22 | 120.9° | 111.2° |
| N6 | C18 | C19 | 112.9° | 109.5° |
| N6 | C18 | H13 | 108.6° | 109.4° |
| N6 | C18 | H14 | 108.6° | 109.4° |
| N6 | C22 | C21 | 112.7° | 109.5° |
| N6 | C22 | H11 | 108.6° | 109.5° |
| N6 | C22 | H12 | 108.7° | 109.5° |
| F1 | C12 | C11 | 118.5° | 120.1° |
| C12 | C11 | C2 | 120.0° | 120.1° |
| C12 | C11 | H1 | 120.0° | 120.0° |
| C18 | C19 | C20 | 110.8° | 109.3° |
| C19 | C18 | H13 | 108.6° | 109.5° |
| C19 | C18 | H14 | 108.6° | 109.5° |
| C18 | C19 | H15 | 109.1° | 109.4° |
| C18 | C19 | H16 | 109.1° | 109.5° |
| C22 | C21 | C20 | 109.2° | 109.3° |
| C22 | C21 | N7 | 109.9° | 109.5° |
| C21 | C22 | H11 | 108.7° | 109.4° |
| C21 | C22 | H12 | 108.6° | 109.5° |
| C22 | C21 | H19 | 108.9° | 109.5° |
| C1 | C2 | C11 | 119.1° | 120.3° |
| C1 | C2 | H2 | 120.4° | 119.9° |
| C2 | C1 | H3 | 119.8° | 119.9° |
| C19 | C20 | C21 | 109.1° | 109.1° |
| C20 | C19 | H15 | 109.1° | 109.5° |
| C20 | C19 | H16 | 109.1° | 109.5° |
| C19 | C20 | H17 | 109.6° | 109.5° |
| C19 | C20 | H18 | 109.5° | 109.5° |
| C2 | C11 | H1 | 120.0° | 119.9° |
| C11 | C2 | H2 | 120.5° | 119.8° |
| C20 | C21 | N7 | 110.3° | 109.5° |
| C21 | C20 | H17 | 109.6° | 109.5° |
| C21 | C20 | H18 | 109.6° | 109.6° |
| C20 | C21 | H19 | 108.7° | 109.5° |
| N7 | C21 | H19 | 109.7° | 109.5° |
| C21 | N7 | H20 | 109.5° | 111.0° |
| C21 | N7 | H21 | 109.4° | 111.0° |
| H11 | C22 | H12 | 109.4° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.6° |
| H17 | C20 | H18 | 109.5° | 109.6° |
| H20 | N7 | H21 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C9 | C5 | H6 | 180.0° | 179.6° |
| N3 | C9 | C5 | C6 | 180.0° | 180.0° |
| N3 | C9 | C5 | N2 | 0.1° | 0.2° |
| C9 | N3 | C8 | N2 | 1.0° | 0.5° |
| C9 | N3 | C8 | N4 | 179.1° | 180.0° |
| C5 | C9 | N3 | C8 | 0.6° | 0.4° |
| C9 | C5 | C6 | N2 | 180.0° | 179.8° |
| C9 | C5 | C6 | C7 | 179.3° | 180.0° |
| C9 | C5 | N2 | C8 | 0.5° | 0.2° |
| C9 | C5 | N2 | N1 | 179.7° | 179.9° |
| C9 | C5 | C6 | H5 | 0.7° | 0.1° |
| N3 | C8 | N2 | C5 | 0.9° | 0.4° |
| N3 | C8 | N2 | N4 | 178.4° | 179.4° |
| N3 | C8 | N2 | N1 | 180.0° | 179.7° |
| N3 | C8 | N4 | C13 | 13.7° | 4.1° |
| C8 | N3 | C9 | H6 | 179.3° | 180.0° |
| N3 | C8 | N4 | H7 | 166.3° | 175.9° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C6 | C5 | N2 | C8 | 179.5° | 179.7° |
| C6 | C5 | N2 | N1 | 0.3° | 0.2° |
| C5 | C6 | C7 | C4 | 0.7° | 0.0° |
| C5 | C6 | C7 | H4 | 179.3° | 180.0° |
| C6 | C5 | C9 | H6 | 0.1° | 0.4° |
| N2 | C5 | C6 | C7 | 0.7° | 0.2° |
| C5 | N2 | C8 | N1 | 179.1° | 179.9° |
| C5 | N2 | C8 | N4 | 179.4° | 179.9° |
| C5 | N2 | N1 | C4 | 0.1° | 0.0° |
| N2 | C5 | C6 | H5 | 179.3° | 179.8° |
| N2 | C5 | C9 | H6 | 179.9° | 179.8° |
| C6 | C7 | C4 | H4 | 180.0° | 180.0° |
| C6 | C7 | C4 | N1 | 0.2° | 0.3° |
| C6 | C7 | C4 | C3 | 179.6° | 180.0° |
| N5 | C17 | C13 | H8 | 180.0° | 179.9° |
| N5 | C17 | C13 | N4 | 179.5° | 180.0° |
| N5 | C17 | C13 | C14 | 0.2° | 0.2° |
| C17 | N5 | C16 | C15 | 0.0° | 0.0° |
| C17 | N5 | C16 | H9 | 180.0° | 180.0° |
| C13 | C17 | N5 | C16 | 0.4° | 0.1° |
| C17 | C13 | N4 | C8 | 18.4° | 6.6° |
| C17 | C13 | N4 | C14 | 179.4° | 179.8° |
| C17 | C13 | C14 | C15 | 0.4° | 0.5° |
| C17 | C13 | C14 | N6 | 177.7° | 179.7° |
| C17 | C13 | N4 | H7 | 161.5° | 173.3° |
| N5 | C16 | C15 | H9 | 180.0° | 179.9° |
| N5 | C16 | C15 | C14 | 0.6° | 0.4° |
| C16 | N5 | C17 | H8 | 179.6° | 180.0° |
| N5 | C16 | C15 | H10 | 179.5° | 180.0° |
| N2 | C8 | N4 | C13 | 168.3° | 175.2° |
| C8 | N2 | N1 | C4 | 178.8° | 179.9° |
| N2 | C8 | N4 | H7 | 11.7° | 4.8° |
| N4 | C8 | N2 | N1 | 1.6° | 0.2° |
| C8 | N4 | C13 | H7 | 180.0° | 180.0° |
| C8 | N4 | C13 | C14 | 162.2° | 173.2° |
| N2 | N1 | C4 | C7 | 0.2° | 0.3° |
| N2 | N1 | C4 | C3 | 179.2° | 180.0° |
| C7 | C4 | N1 | C3 | 179.4° | 179.7° |
| C7 | C4 | C3 | C10 | 39.1° | 90.1° |
| C7 | C4 | C3 | C12 | 139.7° | 89.5° |
| C4 | C7 | C6 | H5 | 179.3° | 180.0° |
| N4 | C13 | C14 | C15 | 179.0° | 179.7° |
| N4 | C13 | C14 | N6 | 1.7° | 0.1° |
| N4 | C13 | C17 | H8 | 0.5° | 0.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.6° |
| C13 | C14 | C15 | N6 | 177.4° | 179.8° |
| C13 | C14 | N6 | C18 | 62.8° | 116.0° |
| C13 | C14 | N6 | C22 | 127.8° | 119.8° |
| C14 | C13 | N4 | H7 | 17.8° | 6.9° |
| C14 | C13 | C17 | H8 | 179.8° | 179.8° |
| C13 | C14 | C15 | H10 | 179.3° | 179.8° |
| C16 | C15 | C14 | H10 | 180.0° | 179.7° |
| C16 | C15 | C14 | N6 | 178.1° | 179.6° |
| N1 | C4 | C3 | C10 | 141.6° | 89.7° |
| N1 | C4 | C3 | C12 | 39.6° | 90.8° |
| N1 | C4 | C7 | H4 | 179.8° | 179.8° |
| C4 | C3 | C10 | F2 | 0.8° | 0.1° |
| C4 | C3 | C10 | C12 | 178.9° | 179.6° |
| C4 | C3 | C10 | C1 | 179.0° | 180.0° |
| C4 | C3 | C12 | F1 | 0.7° | 0.3° |
| C4 | C3 | C12 | C11 | 179.4° | 179.9° |
| C3 | C4 | C7 | H4 | 0.4° | 0.0° |
| F2 | C10 | C3 | C1 | 179.8° | 179.9° |
| F2 | C10 | C3 | C12 | 179.7° | 179.7° |
| F2 | C10 | C1 | C2 | 179.8° | 180.0° |
| F2 | C10 | C1 | H3 | 0.2° | 0.1° |
| C15 | C14 | N6 | C18 | 114.5° | 64.2° |
| C15 | C14 | N6 | C22 | 54.9° | 60.0° |
| C14 | C15 | C16 | H9 | 179.4° | 179.7° |
| C14 | N6 | C18 | C22 | 169.4° | 124.1° |
| C14 | N6 | C18 | C19 | 155.2° | 174.2° |
| C14 | N6 | C22 | C21 | 153.3° | 174.1° |
| N6 | C14 | C15 | H10 | 1.9° | 0.0° |
| C14 | N6 | C22 | H11 | 32.7° | 54.2° |
| C14 | N6 | C22 | H12 | 86.3° | 65.8° |
| C14 | N6 | C18 | H13 | 84.3° | 65.9° |
| C14 | N6 | C18 | H14 | 34.8° | 54.2° |
| C10 | C3 | C12 | F1 | 179.6° | 179.8° |
| C10 | C3 | C12 | C11 | 0.5° | 0.5° |
| C3 | C10 | C1 | C2 | 0.4° | 0.1° |
| C3 | C10 | C1 | H3 | 179.6° | 179.8° |
| C12 | C3 | C10 | C1 | 0.1° | 0.4° |
| C3 | C12 | F1 | C11 | 179.9° | 179.7° |
| C3 | C12 | C11 | C2 | 0.4° | 0.3° |
| C3 | C12 | C11 | H1 | 179.5° | 179.7° |
| C10 | C1 | C2 | H3 | 180.0° | 180.0° |
| C10 | C1 | C2 | C11 | 0.4° | 0.1° |
| C10 | C1 | C2 | H2 | 179.5° | 180.0° |
| N6 | C18 | C19 | H13 | 120.5° | 120.0° |
| N6 | C18 | C19 | H14 | 120.5° | 120.0° |
| C18 | N6 | C22 | C21 | 37.7° | 61.8° |
| N6 | C18 | C19 | C20 | 46.2° | 59.2° |
| C18 | N6 | C22 | H11 | 158.3° | 178.3° |
| C18 | N6 | C22 | H12 | 82.7° | 58.3° |
| N6 | C18 | H13 | H14 | 118.4° | 120.0° |
| N6 | C18 | C19 | H15 | 166.4° | 179.1° |
| N6 | C18 | C19 | H16 | 74.0° | 60.8° |
| C22 | N6 | C18 | C19 | 35.4° | 61.7° |
| N6 | C22 | C21 | H11 | 120.5° | 120.0° |
| N6 | C22 | C21 | H12 | 120.5° | 120.0° |
| N6 | C22 | C21 | C20 | 50.0° | 59.2° |
| N6 | C22 | C21 | N7 | 171.1° | 179.1° |
| N6 | C22 | H11 | H12 | 118.5° | 120.0° |
| C22 | N6 | C18 | H13 | 85.1° | 58.2° |
| C22 | N6 | C18 | H14 | 155.9° | 178.3° |
| N6 | C22 | C21 | H19 | 68.6° | 60.8° |
| F1 | C12 | C11 | C2 | 179.7° | 179.9° |
| F1 | C12 | C11 | H1 | 0.4° | 0.0° |
| C12 | C11 | C2 | C1 | 0.0° | 0.0° |
| C12 | C11 | C2 | H1 | 180.0° | 179.9° |
| C12 | C11 | C2 | H2 | 179.9° | 179.9° |
| C18 | C19 | C20 | H15 | 120.2° | 119.9° |
| C18 | C19 | C20 | H16 | 120.2° | 120.0° |
| C18 | C19 | C20 | C21 | 61.6° | 57.7° |
| C19 | C18 | H13 | H14 | 118.5° | 120.0° |
| C18 | C19 | H15 | H16 | 119.4° | 120.1° |
| C18 | C19 | C20 | H17 | 58.3° | 62.2° |
| C18 | C19 | C20 | H18 | 178.4° | 177.7° |
| C22 | C21 | C20 | C19 | 63.3° | 57.7° |
| C22 | C21 | C20 | N7 | 120.9° | 119.9° |
| C22 | C21 | C20 | H19 | 118.7° | 120.0° |
| C22 | C21 | N7 | H19 | 119.7° | 120.1° |
| C21 | C22 | H11 | H12 | 118.5° | 120.0° |
| C22 | C21 | C20 | H17 | 56.6° | 62.2° |
| C22 | C21 | C20 | H18 | 176.7° | 177.6° |
| C22 | C21 | N7 | H20 | 180.0° | 180.0° |
| C22 | C21 | N7 | H21 | 60.0° | 56.1° |
| C1 | C2 | C11 | H2 | 180.0° | 179.9° |
| C1 | C2 | C11 | H1 | 180.0° | 180.0° |
| C19 | C20 | C21 | H17 | 120.0° | 119.8° |
| C19 | C20 | C21 | H18 | 119.9° | 120.0° |
| C19 | C20 | C21 | N7 | 175.7° | 177.6° |
| C20 | C19 | C18 | H13 | 74.3° | 60.8° |
| C20 | C19 | C18 | H14 | 166.7° | 179.2° |
| C20 | C19 | H15 | H16 | 119.4° | 120.1° |
| C19 | C20 | H17 | H18 | 120.2° | 120.1° |
| C19 | C20 | C21 | H19 | 55.4° | 62.3° |
| C11 | C2 | C1 | H3 | 179.5° | 180.0° |
| C20 | C21 | N7 | H19 | 119.7° | 120.1° |
| C20 | C21 | C22 | H11 | 170.5° | 179.2° |
| C20 | C21 | C22 | H12 | 70.5° | 60.8° |
| C21 | C20 | C19 | H15 | 178.2° | 177.6° |
| C21 | C20 | C19 | H16 | 58.6° | 62.3° |
| C21 | C20 | H17 | H18 | 120.2° | 120.2° |
| C20 | C21 | N7 | H20 | 59.5° | 60.2° |
| C20 | C21 | N7 | H21 | 179.5° | 175.9° |
| N7 | C21 | C22 | H11 | 68.4° | 60.9° |
| N7 | C21 | C22 | H12 | 50.6° | 59.1° |
| N7 | C21 | C20 | H17 | 64.3° | 57.7° |
| N7 | C21 | C20 | H18 | 55.8° | 62.5° |
| C21 | N7 | H20 | H21 | 120.0° | 123.9° |
| H1 | C11 | C2 | H2 | 0.0° | 0.1° |
| H2 | C2 | C1 | H3 | 0.5° | 0.1° |
| H4 | C7 | C6 | H5 | 0.7° | 0.0° |
| H9 | C16 | C15 | H10 | 0.5° | 0.1° |
| H11 | C22 | C21 | H19 | 51.9° | 59.2° |
| H12 | C22 | C21 | H19 | 170.9° | 179.2° |
| H13 | C18 | C19 | H15 | 45.9° | 59.1° |
| H13 | C18 | C19 | H16 | 165.5° | 179.3° |
| H14 | C18 | C19 | H15 | 73.2° | 60.9° |
| H14 | C18 | C19 | H16 | 46.4° | 59.2° |
| H15 | C19 | C20 | H17 | 61.9° | 57.7° |
| H15 | C19 | C20 | H18 | 58.2° | 62.5° |
| H16 | C19 | C20 | H17 | 178.5° | 177.8° |
| H16 | C19 | C20 | H18 | 61.4° | 57.7° |
| H17 | C20 | C21 | H19 | 175.3° | 177.8° |
| H18 | C20 | C21 | H19 | 64.6° | 57.6° |
| H19 | C21 | N7 | H20 | 60.3° | 59.9° |
| H19 | C21 | N7 | H21 | 59.8° | 64.0° |
