3U6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C1 | sing | 1.38Å | 1.32Å | Aromatic |
| N1 | C7 | sing | 1.36Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.26Å | 1.25Å | Aromatic |
| N3 | C10 | doub | 1.30Å | 1.35Å | Aromatic |
| C4 | C10 | sing | 1.48Å | 1.39Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C11 | doub | 1.30Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.34Å | Aromatic |
| C10 | S1 | sing | 1.77Å | 1.72Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C8 | sing | 1.47Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.40Å | |
| C11 | S1 | sing | 1.76Å | 1.64Å | Aromatic |
| C11 | N4 | sing | 1.39Å | 1.31Å | |
| C9 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C16 | sing | 1.55Å | 1.54Å | |
| C20 | C19 | sing | 1.55Å | 1.53Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N6 | sing | 1.39Å | 1.33Å | |
| C16 | N6 | sing | 1.47Å | 1.49Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C19 | C18 | sing | 1.54Å | 1.52Å | |
| C18 | C17 | sing | 1.54Å | 1.51Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| N6 | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C1 | 119.3° | 120.2° |
| C6 | C5 | C4 | 120.7° | 120.7° |
| C5 | C6 | H17 | 120.3° | 119.9° |
| C6 | C5 | H18 | 119.6° | 119.6° |
| C6 | C1 | N1 | 131.1° | 133.0° |
| C6 | C1 | C2 | 120.8° | 119.6° |
| C1 | C6 | H17 | 120.3° | 119.9° |
| C5 | C4 | C10 | 118.1° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.0° |
| C4 | C5 | H18 | 119.6° | 119.7° |
| C1 | N1 | C7 | 109.3° | 110.2° |
| N1 | C1 | C2 | 108.1° | 107.4° |
| C1 | N1 | H16 | 125.3° | 124.9° |
| N1 | C7 | C8 | 109.3° | 109.8° |
| N1 | C7 | H15 | 125.4° | 125.0° |
| C7 | N1 | H16 | 125.3° | 124.9° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | C8 | 105.7° | 106.0° |
| N2 | N3 | C10 | 115.5° | 117.7° |
| N3 | N2 | C11 | 114.9° | 117.7° |
| N3 | C10 | C4 | 126.9° | 126.1° |
| N3 | C10 | S1 | 107.7° | 107.8° |
| C10 | C4 | C3 | 122.3° | 120.0° |
| C4 | C10 | S1 | 125.3° | 126.1° |
| C4 | C3 | C2 | 119.4° | 119.4° |
| C4 | C3 | H14 | 120.3° | 120.3° |
| N2 | C11 | S1 | 110.9° | 107.8° |
| N2 | C11 | N4 | 126.4° | 126.1° |
| C7 | C8 | C2 | 107.5° | 106.6° |
| C7 | C8 | C9 | 127.9° | 126.7° |
| C8 | C7 | H15 | 125.4° | 125.1° |
| C10 | S1 | C11 | 90.9° | 88.9° |
| C3 | C2 | C8 | 134.0° | 133.9° |
| C2 | C3 | H14 | 120.3° | 120.3° |
| C2 | C8 | C9 | 124.6° | 126.7° |
| C8 | C9 | C12 | 120.7° | 119.7° |
| C8 | C9 | N5 | 120.1° | 119.7° |
| S1 | C11 | N4 | 122.6° | 126.1° |
| C11 | N4 | H19 | 109.5° | 120.0° |
| C11 | N4 | H20 | 109.5° | 120.0° |
| C12 | C9 | N5 | 119.1° | 120.6° |
| C9 | C12 | C13 | 119.8° | 119.3° |
| C9 | C12 | H13 | 120.1° | 120.4° |
| C9 | N5 | C15 | 122.2° | 121.5° |
| C12 | C13 | C14 | 119.5° | 118.6° |
| C12 | C13 | H12 | 120.3° | 120.7° |
| C13 | C12 | H13 | 120.1° | 120.3° |
| N5 | C15 | C14 | 120.8° | 120.7° |
| N5 | C15 | N6 | 119.4° | 119.6° |
| C16 | C20 | C19 | 105.6° | 102.8° |
| C20 | C16 | N6 | 111.2° | 110.5° |
| C20 | C16 | C17 | 105.4° | 104.2° |
| C16 | C20 | H7 | 110.4° | 110.8° |
| C16 | C20 | H8 | 110.4° | 110.8° |
| C20 | C16 | H9 | 110.1° | 110.5° |
| C20 | C19 | C18 | 103.6° | 104.2° |
| C20 | C19 | H5 | 110.9° | 110.5° |
| C20 | C19 | H6 | 110.9° | 110.7° |
| C19 | C20 | H7 | 110.4° | 110.7° |
| C19 | C20 | H8 | 110.4° | 110.7° |
| C13 | C14 | C15 | 118.6° | 119.3° |
| C13 | C14 | H11 | 120.7° | 120.4° |
| C14 | C13 | H12 | 120.3° | 120.6° |
| C14 | C15 | N6 | 119.7° | 119.7° |
| C15 | C14 | H11 | 120.7° | 120.3° |
| C15 | N6 | C16 | 123.2° | 120.0° |
| C15 | N6 | H10 | 105.9° | 120.0° |
| N6 | C16 | C17 | 109.3° | 110.5° |
| N6 | C16 | H9 | 110.7° | 110.4° |
| C16 | N6 | H10 | 105.9° | 120.0° |
| C16 | C17 | C18 | 104.2° | 106.6° |
| C16 | C17 | H1 | 110.8° | 110.0° |
| C16 | C17 | H2 | 110.8° | 110.0° |
| C17 | C16 | H9 | 110.0° | 110.5° |
| C19 | C18 | C17 | 101.8° | 106.6° |
| C19 | C18 | H3 | 111.4° | 110.0° |
| C19 | C18 | H4 | 111.4° | 110.1° |
| C18 | C19 | H5 | 110.9° | 110.4° |
| C18 | C19 | H6 | 110.9° | 110.5° |
| C18 | C17 | H1 | 110.8° | 110.0° |
| C18 | C17 | H2 | 110.8° | 110.0° |
| C17 | C18 | H3 | 111.3° | 110.1° |
| C17 | C18 | H4 | 111.3° | 110.0° |
| H1 | C17 | H2 | 109.5° | 110.1° |
| H3 | C18 | H4 | 109.5° | 110.0° |
| H5 | C19 | H6 | 109.5° | 110.4° |
| H7 | C20 | H8 | 109.4° | 110.8° |
| H19 | N4 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C1 | H17 | 180.0° | 179.7° |
| C6 | C5 | C4 | H18 | 180.0° | 179.6° |
| C5 | C6 | C1 | N1 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C6 | C5 | C4 | C10 | 178.4° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.6° |
| C1 | C6 | C5 | C4 | 0.2° | 0.4° |
| C6 | C1 | N1 | C2 | 179.5° | 180.0° |
| C6 | C1 | N1 | C7 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.1° |
| C6 | C1 | C2 | C8 | 179.7° | 179.9° |
| C6 | C1 | N1 | H16 | 0.2° | 0.0° |
| C1 | C6 | C5 | H18 | 179.8° | 180.0° |
| C5 | C4 | C10 | N3 | 2.0° | 179.6° |
| C5 | C4 | C10 | C3 | 177.4° | 179.5° |
| C5 | C4 | C10 | S1 | 173.6° | 0.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.4° |
| C5 | C4 | C3 | H14 | 179.0° | 179.6° |
| C4 | C5 | C6 | H17 | 179.7° | 179.9° |
| C1 | N1 | C7 | H16 | 180.0° | 180.0° |
| C1 | N1 | C7 | C8 | 0.3° | 0.1° |
| N1 | C1 | C2 | C3 | 180.0° | 179.8° |
| N1 | C1 | C2 | C8 | 0.7° | 0.1° |
| C1 | N1 | C7 | H15 | 179.7° | 179.8° |
| N1 | C1 | C6 | H17 | 0.1° | 0.3° |
| C7 | N1 | C1 | C2 | 0.3° | 0.0° |
| N1 | C7 | C8 | H15 | 180.0° | 179.9° |
| N1 | C7 | C8 | C2 | 0.7° | 0.2° |
| N1 | C7 | C8 | C9 | 178.2° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C8 | C7 | 0.9° | 0.2° |
| C1 | C2 | C3 | C8 | 179.1° | 180.0° |
| C1 | C2 | C8 | C9 | 178.4° | 180.0° |
| C1 | C2 | C3 | H14 | 179.6° | 180.0° |
| C2 | C1 | N1 | H16 | 179.7° | 180.0° |
| C2 | C1 | C6 | H17 | 179.6° | 179.7° |
| N2 | N3 | C10 | C4 | 178.4° | 180.0° |
| N2 | N3 | C10 | S1 | 2.1° | 0.3° |
| N3 | N2 | C11 | S1 | 0.2° | 0.1° |
| N3 | N2 | C11 | N4 | 178.7° | 180.0° |
| N3 | C10 | C4 | S1 | 175.6° | 179.6° |
| N3 | C10 | C4 | C3 | 179.3° | 0.2° |
| C10 | N3 | N2 | C11 | 1.3° | 0.1° |
| N3 | C10 | S1 | C11 | 1.8° | 0.3° |
| C10 | C4 | C3 | C2 | 178.4° | 179.9° |
| C4 | C10 | S1 | C11 | 178.1° | 180.0° |
| C10 | C4 | C3 | H14 | 1.6° | 0.2° |
| C10 | C4 | C5 | H18 | 1.6° | 0.4° |
| C3 | C4 | C10 | S1 | 3.7° | 179.4° |
| C4 | C3 | C2 | H14 | 180.0° | 180.0° |
| C4 | C3 | C2 | C8 | 178.7° | 179.9° |
| C3 | C4 | C5 | H18 | 179.0° | 179.9° |
| N2 | C11 | S1 | C10 | 1.2° | 0.2° |
| N2 | C11 | S1 | N4 | 178.6° | 179.9° |
| N2 | C11 | N4 | H19 | 0.0° | 0.1° |
| N2 | C11 | N4 | H20 | 120.0° | 179.9° |
| C7 | C8 | C2 | C3 | 179.9° | 179.8° |
| C7 | C8 | C2 | C9 | 177.5° | 179.8° |
| C7 | C8 | C9 | C12 | 1.0° | 0.2° |
| C7 | C8 | C9 | N5 | 176.9° | 179.4° |
| C8 | C7 | N1 | H16 | 179.7° | 179.9° |
| C10 | S1 | C11 | N4 | 179.8° | 179.9° |
| C3 | C2 | C8 | C9 | 2.4° | 0.0° |
| C2 | C8 | C9 | C12 | 178.0° | 180.0° |
| C2 | C8 | C9 | N5 | 0.1° | 0.8° |
| C8 | C2 | C3 | H14 | 1.3° | 0.1° |
| C2 | C8 | C7 | H15 | 179.2° | 179.7° |
| C8 | C9 | C12 | N5 | 177.9° | 179.2° |
| C8 | C9 | C12 | C13 | 178.8° | 180.0° |
| C8 | C9 | N5 | C15 | 178.4° | 179.8° |
| C8 | C9 | C12 | H13 | 1.1° | 0.5° |
| C9 | C8 | C7 | H15 | 1.8° | 0.1° |
| S1 | C11 | N4 | H19 | 178.4° | 179.9° |
| S1 | C11 | N4 | H20 | 61.6° | 0.2° |
| C11 | N4 | H19 | H20 | 120.0° | 179.9° |
| C9 | C12 | C13 | H13 | 180.0° | 179.5° |
| C12 | C9 | N5 | C15 | 0.5° | 0.6° |
| C9 | C12 | C13 | C14 | 0.9° | 0.5° |
| C9 | C12 | C13 | H12 | 179.1° | 179.5° |
| N5 | C9 | C12 | C13 | 0.9° | 0.8° |
| C9 | N5 | C15 | C14 | 0.0° | 0.0° |
| C9 | N5 | C15 | N6 | 178.8° | 179.7° |
| N5 | C9 | C12 | H13 | 179.1° | 179.7° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H11 | 179.6° | 180.0° |
| N5 | C15 | C14 | C13 | 0.0° | 0.3° |
| N5 | C15 | C14 | N6 | 178.8° | 179.7° |
| N5 | C15 | N6 | C16 | 6.7° | 179.8° |
| N5 | C15 | N6 | H10 | 128.6° | 0.2° |
| N5 | C15 | C14 | H11 | 180.0° | 179.7° |
| C16 | C20 | C19 | H7 | 119.4° | 118.4° |
| C16 | C20 | C19 | H8 | 119.4° | 118.3° |
| C20 | C16 | N6 | C15 | 74.0° | 155.0° |
| C20 | C16 | N6 | C17 | 116.0° | 114.8° |
| C20 | C16 | N6 | H9 | 122.7° | 122.6° |
| C20 | C16 | C17 | H9 | 118.7° | 118.8° |
| C16 | C20 | C19 | C18 | 27.3° | 38.0° |
| C20 | C16 | C17 | C18 | 24.9° | 23.6° |
| C20 | C16 | C17 | H1 | 94.3° | 142.8° |
| C20 | C16 | C17 | H2 | 144.0° | 95.7° |
| C16 | C20 | C19 | H5 | 146.3° | 156.6° |
| C16 | C20 | C19 | H6 | 91.7° | 80.8° |
| C16 | C20 | H7 | H8 | 121.8° | 123.4° |
| C20 | C16 | N6 | H10 | 47.9° | 25.0° |
| C19 | C20 | C16 | N6 | 116.7° | 156.7° |
| C19 | C20 | C16 | C17 | 1.6° | 37.9° |
| C20 | C19 | C18 | H5 | 119.1° | 118.7° |
| C20 | C19 | C18 | H6 | 119.0° | 118.9° |
| C20 | C19 | C18 | C17 | 42.6° | 23.7° |
| C20 | C19 | C18 | H3 | 76.1° | 95.7° |
| C20 | C19 | C18 | H4 | 161.4° | 143.0° |
| C20 | C19 | H5 | H6 | 122.8° | 122.8° |
| C19 | C20 | H7 | H8 | 121.8° | 123.2° |
| C19 | C20 | C16 | H9 | 120.3° | 80.8° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | N6 | 178.8° | 180.0° |
| C14 | C13 | C12 | H13 | 179.1° | 180.0° |
| C14 | C15 | N6 | C16 | 172.2° | 0.0° |
| C14 | C15 | N6 | H10 | 50.3° | 180.0° |
| C15 | C14 | C13 | H12 | 179.6° | 180.0° |
| C15 | N6 | C16 | H10 | 121.9° | 180.0° |
| C15 | N6 | C16 | C17 | 170.1° | 90.2° |
| C15 | N6 | C16 | H9 | 48.7° | 32.4° |
| N6 | C15 | C14 | H11 | 1.1° | 0.0° |
| N6 | C16 | C17 | H9 | 121.8° | 122.6° |
| N6 | C16 | C17 | C18 | 144.4° | 142.2° |
| N6 | C16 | C17 | H1 | 25.3° | 98.5° |
| N6 | C16 | C17 | H2 | 96.4° | 23.0° |
| N6 | C16 | C20 | H7 | 123.9° | 38.4° |
| N6 | C16 | C20 | H8 | 2.7° | 85.1° |
| C16 | C17 | C18 | C19 | 41.7° | 0.1° |
| C16 | C17 | C18 | H1 | 119.2° | 119.3° |
| C16 | C17 | C18 | H2 | 119.2° | 119.2° |
| C16 | C17 | H1 | H2 | 122.5° | 121.4° |
| C16 | C17 | C18 | H3 | 77.0° | 119.3° |
| C16 | C17 | C18 | H4 | 160.5° | 119.4° |
| C17 | C16 | C20 | H7 | 117.8° | 80.3° |
| C17 | C16 | C20 | H8 | 121.0° | 156.2° |
| C17 | C16 | N6 | H10 | 68.0° | 89.8° |
| C19 | C18 | C17 | H3 | 118.8° | 119.3° |
| C19 | C18 | C17 | H4 | 118.8° | 119.3° |
| C19 | C18 | C17 | H1 | 77.4° | 119.2° |
| C19 | C18 | C17 | H2 | 160.9° | 119.3° |
| C19 | C18 | H3 | H4 | 123.6° | 121.4° |
| C18 | C19 | H5 | H6 | 122.7° | 122.5° |
| C18 | C19 | C20 | H7 | 92.1° | 80.4° |
| C18 | C19 | C20 | H8 | 146.7° | 156.3° |
| C18 | C17 | H1 | H2 | 122.4° | 121.4° |
| C17 | C18 | H3 | H4 | 123.6° | 121.4° |
| C17 | C18 | C19 | H5 | 161.7° | 142.3° |
| C17 | C18 | C19 | H6 | 76.4° | 95.2° |
| C18 | C17 | C16 | H9 | 93.8° | 95.2° |
| H1 | C17 | C18 | H3 | 163.8° | 121.4° |
| H1 | C17 | C18 | H4 | 41.3° | 0.1° |
| H1 | C17 | C16 | H9 | 147.1° | 24.1° |
| H2 | C17 | C18 | H3 | 42.1° | 0.0° |
| H2 | C17 | C18 | H4 | 80.3° | 121.4° |
| H2 | C17 | C16 | H9 | 25.4° | 145.5° |
| H3 | C18 | C19 | H5 | 43.0° | 23.0° |
| H3 | C18 | C19 | H6 | 164.9° | 145.5° |
| H4 | C18 | C19 | H5 | 79.5° | 98.3° |
| H4 | C18 | C19 | H6 | 42.4° | 24.1° |
| H5 | C19 | C20 | H7 | 26.9° | 38.2° |
| H5 | C19 | C20 | H8 | 94.3° | 85.1° |
| H6 | C19 | C20 | H7 | 148.9° | 160.8° |
| H6 | C19 | C20 | H8 | 27.7° | 37.5° |
| H7 | C20 | C16 | H9 | 0.9° | 160.9° |
| H8 | C20 | C16 | H9 | 120.3° | 37.4° |
| H9 | C16 | N6 | H10 | 170.6° | 147.6° |
| H11 | C14 | C13 | H12 | 0.4° | 0.0° |
| H12 | C13 | C12 | H13 | 0.9° | 0.0° |
| H15 | C7 | N1 | H16 | 0.3° | 0.2° |
| H17 | C6 | C5 | H18 | 0.3° | 0.4° |
