Y6N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | O3 | sing | 1.43Å | 1.43Å | |
| C2 | N4 | doub | 1.29Å | 1.31Å | |
| C2 | N7 | sing | 1.37Å | 1.39Å | |
| O3 | C12 | sing | 1.36Å | 1.37Å | |
| N4 | N5 | sing | 1.40Å | 1.40Å | |
| N5 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | N7 | sing | 1.35Å | 1.35Å | |
| C6 | O9 | doub | 1.22Å | 1.20Å | |
| N7 | C8 | sing | 1.46Å | 1.47Å | |
| C10 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C21 | sing | 1.53Å | 1.53Å | |
| C14 | C22 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | N19 | sing | 1.35Å | 1.35Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.76Å | Aromatic |
| S17 | C18 | sing | 1.71Å | 1.70Å | Aromatic |
| C18 | N19 | doub | 1.28Å | 1.27Å | Aromatic |
| C18 | C20 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å | |
| N5 | H25 | sing | 0.97Å | 1.00Å | |
| C8 | H26 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| C8 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H29 | sing | 1.08Å | 1.08Å | |
| C11 | H30 | sing | 1.08Å | 1.08Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O3 | 109.7° | 109.4° |
| C1 | C2 | N4 | 124.6° | 125.6° |
| C1 | C2 | N7 | 126.0° | 125.5° |
| C2 | C1 | H23 | 109.4° | 109.5° |
| C2 | C1 | H24 | 109.4° | 109.5° |
| C1 | O3 | C12 | 117.0° | 116.9° |
| O3 | C1 | H23 | 109.4° | 109.5° |
| O3 | C1 | H24 | 109.4° | 109.5° |
| N4 | C2 | N7 | 109.4° | 108.9° |
| C2 | N4 | N5 | 107.2° | 108.2° |
| C2 | N7 | C6 | 107.1° | 108.3° |
| C2 | N7 | C8 | 128.0° | 125.8° |
| O3 | C12 | C11 | 118.0° | 119.8° |
| O3 | C12 | C13 | 121.5° | 119.8° |
| N4 | N5 | C6 | 108.0° | 107.3° |
| N4 | N5 | H25 | 126.0° | 126.3° |
| N5 | C6 | N7 | 108.3° | 107.4° |
| N5 | C6 | O9 | 125.9° | 126.3° |
| C6 | N5 | H25 | 126.0° | 126.4° |
| N7 | C6 | O9 | 125.8° | 126.3° |
| C6 | N7 | C8 | 125.0° | 125.8° |
| N7 | C8 | H26 | 109.5° | 109.5° |
| N7 | C8 | H28 | 109.5° | 109.5° |
| N7 | C8 | H27 | 109.5° | 109.5° |
| C16 | C10 | C13 | 118.4° | 120.2° |
| C10 | C16 | C15 | 121.1° | 120.4° |
| C10 | C16 | S17 | 132.3° | 131.6° |
| C16 | C10 | H29 | 120.8° | 119.9° |
| C10 | C13 | C12 | 120.7° | 120.1° |
| C10 | C13 | C14 | 121.3° | 120.0° |
| C13 | C10 | H29 | 120.8° | 119.9° |
| C15 | C11 | C12 | 120.0° | 120.3° |
| C11 | C15 | C16 | 119.3° | 118.6° |
| C11 | C15 | N19 | 127.6° | 129.6° |
| C15 | C11 | H30 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.5° | 120.5° |
| C12 | C11 | H30 | 120.0° | 119.8° |
| C12 | C13 | C14 | 118.0° | 120.0° |
| C13 | C14 | C21 | 117.3° | 117.5° |
| C13 | C14 | C22 | 118.1° | 117.5° |
| C13 | C14 | H31 | 116.8° | 115.5° |
| C21 | C14 | C22 | 60.3° | 60.0° |
| C14 | C21 | C22 | 59.9° | 60.0° |
| C21 | C14 | H31 | 116.2° | 117.5° |
| C14 | C21 | H35 | 120.0° | 117.5° |
| C14 | C21 | H36 | 120.0° | 117.5° |
| C14 | C22 | C21 | 59.8° | 60.0° |
| C22 | C14 | H31 | 116.2° | 117.5° |
| C14 | C22 | H38 | 120.1° | 117.5° |
| C14 | C22 | H37 | 120.0° | 117.5° |
| C16 | C15 | N19 | 113.0° | 111.8° |
| C15 | C16 | S17 | 106.7° | 108.0° |
| C15 | N19 | C18 | 117.6° | 117.8° |
| C16 | S17 | C18 | 91.7° | 90.8° |
| S17 | C18 | N19 | 111.1° | 111.5° |
| S17 | C18 | C20 | 124.6° | 124.2° |
| N19 | C18 | C20 | 124.3° | 124.2° |
| C18 | C20 | H32 | 109.5° | 109.5° |
| C18 | C20 | H33 | 109.5° | 109.5° |
| C18 | C20 | H34 | 109.4° | 109.5° |
| C22 | C21 | H35 | 120.0° | 117.4° |
| C22 | C21 | H36 | 120.0° | 117.5° |
| C21 | C22 | H38 | 120.0° | 117.5° |
| C21 | C22 | H37 | 120.0° | 117.5° |
| H23 | C1 | H24 | 109.5° | 109.5° |
| H26 | C8 | H28 | 109.5° | 109.4° |
| H26 | C8 | H27 | 109.4° | 109.5° |
| H28 | C8 | H27 | 109.5° | 109.4° |
| H32 | C20 | H33 | 109.4° | 109.4° |
| H32 | C20 | H34 | 109.5° | 109.5° |
| H33 | C20 | H34 | 109.5° | 109.5° |
| H35 | C21 | H36 | 109.5° | 115.5° |
| H38 | C22 | H37 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O3 | H23 | 120.0° | 120.0° |
| C2 | C1 | O3 | H24 | 120.0° | 119.9° |
| C1 | C2 | N4 | N7 | 179.4° | 179.7° |
| C2 | C1 | O3 | C12 | 174.8° | 180.0° |
| C1 | C2 | N4 | N5 | 179.9° | 180.0° |
| C1 | C2 | N7 | C6 | 180.0° | 179.8° |
| C1 | C2 | N7 | C8 | 0.7° | 0.0° |
| C2 | C1 | H23 | H24 | 119.9° | 120.0° |
| O3 | C1 | C2 | N4 | 108.1° | 0.0° |
| O3 | C1 | C2 | N7 | 71.2° | 179.7° |
| C1 | O3 | C12 | C11 | 11.1° | 0.0° |
| C1 | O3 | C12 | C13 | 169.2° | 180.0° |
| O3 | C1 | H23 | H24 | 119.9° | 120.0° |
| C2 | N4 | N5 | C6 | 0.3° | 0.0° |
| N4 | C2 | N7 | C6 | 0.5° | 0.4° |
| N4 | C2 | N7 | C8 | 179.9° | 179.8° |
| N4 | C2 | C1 | H23 | 131.9° | 120.0° |
| N4 | C2 | C1 | H24 | 11.9° | 120.0° |
| C2 | N4 | N5 | H25 | 179.7° | 180.0° |
| N7 | C2 | N4 | N5 | 0.5° | 0.3° |
| C2 | N7 | C6 | N5 | 0.3° | 0.4° |
| C2 | N7 | C6 | C8 | 179.4° | 179.8° |
| C2 | N7 | C6 | O9 | 179.4° | 179.9° |
| N7 | C2 | C1 | H23 | 48.8° | 60.3° |
| N7 | C2 | C1 | H24 | 168.7° | 59.8° |
| C2 | N7 | C8 | H26 | 180.0° | 90.0° |
| C2 | N7 | C8 | H28 | 60.0° | 150.0° |
| C2 | N7 | C8 | H27 | 60.0° | 30.1° |
| O3 | C12 | C13 | C10 | 179.4° | 180.0° |
| O3 | C12 | C11 | C15 | 179.0° | 180.0° |
| O3 | C12 | C11 | C13 | 179.6° | 179.9° |
| O3 | C12 | C13 | C14 | 0.4° | 0.1° |
| C12 | O3 | C1 | H23 | 54.8° | 60.0° |
| C12 | O3 | C1 | H24 | 65.2° | 60.1° |
| O3 | C12 | C11 | H30 | 1.0° | 0.1° |
| N4 | N5 | C6 | H25 | 180.0° | 180.0° |
| N4 | N5 | C6 | N7 | 0.0° | 0.3° |
| N4 | N5 | C6 | O9 | 179.7° | 180.0° |
| N5 | C6 | N7 | O9 | 179.8° | 179.7° |
| N5 | C6 | N7 | C8 | 179.7° | 179.8° |
| N7 | C6 | N5 | H25 | 180.0° | 179.7° |
| C6 | N7 | C8 | H26 | 0.7° | 89.7° |
| C6 | N7 | C8 | H28 | 119.3° | 30.2° |
| C6 | N7 | C8 | H27 | 120.7° | 150.2° |
| O9 | C6 | N7 | C8 | 0.0° | 0.1° |
| O9 | C6 | N5 | H25 | 0.3° | 0.0° |
| N7 | C8 | H26 | H28 | 120.0° | 120.0° |
| N7 | C8 | H26 | H27 | 120.0° | 120.1° |
| N7 | C8 | H28 | H27 | 120.0° | 120.0° |
| C16 | C10 | C13 | H29 | 180.0° | 179.8° |
| C10 | C16 | C15 | C11 | 0.8° | 0.0° |
| C16 | C10 | C13 | C12 | 1.6° | 0.0° |
| C16 | C10 | C13 | C14 | 179.4° | 179.9° |
| C10 | C16 | C15 | S17 | 179.8° | 180.0° |
| C10 | C16 | C15 | N19 | 179.3° | 180.0° |
| C10 | C16 | S17 | C18 | 179.2° | 179.9° |
| C10 | C13 | C12 | C11 | 1.0° | 0.0° |
| C10 | C13 | C12 | C14 | 179.0° | 179.9° |
| C10 | C13 | C14 | C21 | 89.6° | 60.0° |
| C10 | C13 | C14 | C22 | 20.4° | 8.7° |
| C13 | C10 | C16 | C15 | 0.8° | 0.0° |
| C13 | C10 | C16 | S17 | 179.5° | 180.0° |
| C10 | C13 | C14 | H31 | 125.6° | 154.3° |
| C15 | C11 | C12 | H30 | 180.0° | 180.0° |
| C15 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C15 | C16 | N19 | 178.6° | 180.0° |
| C11 | C15 | C16 | S17 | 179.1° | 180.0° |
| C11 | C15 | N19 | C18 | 178.6° | 179.9° |
| C11 | C12 | C13 | C14 | 180.0° | 179.9° |
| C12 | C11 | C15 | C16 | 1.4° | 0.0° |
| C12 | C11 | C15 | N19 | 179.8° | 180.0° |
| C12 | C13 | C14 | C21 | 89.4° | 119.9° |
| C12 | C13 | C14 | C22 | 158.6° | 171.4° |
| C12 | C13 | C10 | H29 | 178.4° | 179.8° |
| C13 | C12 | C11 | H30 | 179.4° | 180.0° |
| C12 | C13 | C14 | H31 | 55.4° | 25.8° |
| C13 | C14 | C21 | C22 | 108.4° | 107.5° |
| C13 | C14 | C21 | H31 | 145.0° | 145.0° |
| C13 | C14 | C22 | H31 | 146.3° | 145.0° |
| C14 | C13 | C10 | H29 | 0.6° | 0.3° |
| C13 | C14 | C21 | H35 | 142.2° | 145.1° |
| C13 | C14 | C21 | H36 | 1.0° | 0.0° |
| C13 | C14 | C22 | H38 | 2.4° | 0.0° |
| C13 | C14 | C22 | H37 | 143.5° | 145.0° |
| C21 | C14 | C22 | H31 | 106.6° | 107.5° |
| C14 | C21 | C22 | H35 | 109.5° | 107.6° |
| C14 | C21 | C22 | H36 | 109.4° | 107.5° |
| C14 | C21 | H35 | H36 | 144.8° | 145.8° |
| C21 | C14 | C22 | H38 | 109.4° | 107.5° |
| C21 | C14 | C22 | H37 | 109.4° | 107.5° |
| C14 | C22 | H38 | H37 | 144.9° | 145.7° |
| C15 | C16 | S17 | C18 | 0.5° | 0.0° |
| C16 | C15 | N19 | C18 | 0.1° | 0.0° |
| C15 | C16 | C10 | H29 | 179.3° | 179.7° |
| C16 | C15 | C11 | H30 | 178.5° | 180.0° |
| N19 | C15 | C16 | S17 | 0.5° | 0.0° |
| C15 | N19 | C18 | S17 | 0.3° | 0.1° |
| C15 | N19 | C18 | C20 | 179.0° | 180.0° |
| N19 | C15 | C11 | H30 | 0.2° | 0.1° |
| C16 | S17 | C18 | N19 | 0.5° | 0.1° |
| C16 | S17 | C18 | C20 | 179.2° | 180.0° |
| S17 | C16 | C10 | H29 | 0.5° | 0.2° |
| S17 | C18 | N19 | C20 | 178.8° | 180.0° |
| S17 | C18 | C20 | H32 | 0.0° | 90.0° |
| S17 | C18 | C20 | H33 | 120.0° | 150.1° |
| S17 | C18 | C20 | H34 | 120.0° | 30.0° |
| N19 | C18 | C20 | H32 | 178.6° | 90.0° |
| N19 | C18 | C20 | H33 | 61.4° | 30.0° |
| N19 | C18 | C20 | H34 | 58.6° | 150.0° |
| C18 | C20 | H32 | H33 | 120.0° | 120.0° |
| C18 | C20 | H32 | H34 | 120.0° | 120.0° |
| C18 | C20 | H33 | H34 | 120.0° | 120.0° |
| C22 | C21 | H35 | H36 | 144.8° | 145.6° |
| C21 | C22 | H38 | H37 | 144.8° | 145.8° |
| H26 | C8 | H28 | H27 | 120.0° | 120.0° |
| H31 | C14 | C21 | H35 | 2.9° | 0.0° |
| H31 | C14 | C21 | H36 | 144.0° | 145.0° |
| H31 | C14 | C22 | H38 | 143.9° | 145.0° |
| H31 | C14 | C22 | H37 | 2.8° | 0.0° |
| H32 | C20 | H33 | H34 | 120.0° | 120.0° |
| H35 | C21 | C22 | H38 | 141.1° | 145.0° |
| H35 | C21 | C22 | H37 | 0.0° | 0.1° |
| H36 | C21 | C22 | H38 | 0.0° | 0.1° |
| H36 | C21 | C22 | H37 | 141.1° | 145.0° |
