Y9V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.35Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | C18 | sing | 1.48Å | 1.44Å | |
| C3 | N4 | doub | 1.32Å | 1.27Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.45Å | Aromatic |
| C5 | N6 | doub | 1.33Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.34Å | |
| N7 | C8 | sing | 1.47Å | 1.42Å | |
| C8 | C9 | sing | 1.54Å | 1.51Å | |
| C8 | C17 | sing | 1.54Å | 1.60Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | doub | 1.38Å | 1.31Å | Aromatic |
| C10 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | CL13 | sing | 1.74Å | 1.77Å | |
| C12 | C14 | doub | 1.38Å | 1.30Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.46Å | |
| C18 | O19 | sing | 1.34Å | 1.38Å | Aromatic |
| C18 | N22 | doub | 1.32Å | 1.33Å | Aromatic |
| O19 | N20 | sing | 1.21Å | 1.42Å | Aromatic |
| N20 | C21 | doub | 1.30Å | 1.35Å | Aromatic |
| C21 | N22 | sing | 1.34Å | 1.51Å | Aromatic |
| C21 | C23 | sing | 1.51Å | 1.47Å | |
| C11 | H30 | sing | 1.08Å | 1.08Å | |
| C15 | H32 | sing | 1.08Å | 1.08Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C1 | H24 | sing | 1.08Å | 1.08Å | |
| C3 | H25 | sing | 1.08Å | 1.08Å | |
| N7 | H26 | sing | 0.97Å | 1.00Å | |
| C8 | H27 | sing | 1.09Å | 1.10Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 120.3° | 119.0° |
| C1 | C2 | C3 | 118.3° | 118.3° |
| C1 | C2 | C18 | 122.4° | 120.9° |
| C2 | C1 | H24 | 119.8° | 120.5° |
| C1 | N6 | C5 | 117.9° | 120.9° |
| N6 | C1 | H24 | 119.9° | 120.4° |
| C3 | C2 | C18 | 119.4° | 120.8° |
| C2 | C3 | N4 | 126.8° | 119.0° |
| C2 | C3 | H25 | 116.6° | 120.5° |
| C2 | C18 | O19 | 120.2° | 126.7° |
| C2 | C18 | N22 | 129.3° | 126.7° |
| C3 | N4 | C5 | 112.1° | 120.9° |
| N4 | C3 | H25 | 116.6° | 120.5° |
| N4 | C5 | N6 | 124.2° | 122.0° |
| N4 | C5 | N7 | 119.3° | 119.0° |
| N6 | C5 | N7 | 116.4° | 119.1° |
| C5 | N7 | C8 | 122.4° | 120.0° |
| C5 | N7 | H26 | 106.2° | 120.1° |
| N7 | C8 | C9 | 115.1° | 110.8° |
| N7 | C8 | C17 | 109.9° | 111.0° |
| C8 | N7 | H26 | 106.1° | 120.0° |
| N7 | C8 | H27 | 109.5° | 110.7° |
| C9 | C8 | C17 | 106.7° | 102.5° |
| C8 | C9 | C10 | 100.3° | 105.3° |
| C9 | C8 | H27 | 108.2° | 110.8° |
| C8 | C9 | H28 | 111.7° | 110.3° |
| C8 | C9 | H29 | 111.7° | 110.3° |
| C8 | C17 | C16 | 99.1° | 105.1° |
| C8 | C17 | H34 | 112.0° | 110.3° |
| C8 | C17 | H33 | 112.0° | 110.4° |
| C17 | C8 | H27 | 107.2° | 110.7° |
| C9 | C10 | C11 | 126.3° | 130.4° |
| C9 | C10 | C16 | 112.3° | 109.7° |
| C10 | C9 | H28 | 111.7° | 110.3° |
| C10 | C9 | H29 | 111.7° | 110.3° |
| C11 | C10 | C16 | 121.5° | 119.9° |
| C10 | C11 | C12 | 118.3° | 120.2° |
| C10 | C11 | H30 | 120.8° | 119.9° |
| C10 | C16 | C15 | 118.9° | 119.9° |
| C10 | C16 | C17 | 112.5° | 109.8° |
| C11 | C12 | CL13 | 120.1° | 120.0° |
| C11 | C12 | C14 | 122.3° | 119.9° |
| C12 | C11 | H30 | 120.9° | 119.9° |
| CL13 | C12 | C14 | 117.5° | 120.1° |
| C12 | C14 | C15 | 118.1° | 120.0° |
| C12 | C14 | H31 | 120.9° | 120.0° |
| C14 | C15 | C16 | 120.9° | 120.2° |
| C14 | C15 | H32 | 119.6° | 119.9° |
| C15 | C14 | H31 | 121.0° | 120.0° |
| C15 | C16 | C17 | 128.5° | 130.4° |
| C16 | C15 | H32 | 119.6° | 119.9° |
| C16 | C17 | H34 | 112.0° | 110.3° |
| C16 | C17 | H33 | 112.0° | 110.3° |
| O19 | C18 | N22 | 110.5° | 106.6° |
| C18 | O19 | N20 | 110.6° | 109.7° |
| C18 | N22 | C21 | 104.2° | 105.5° |
| O19 | N20 | C21 | 104.7° | 110.5° |
| N20 | C21 | N22 | 109.9° | 107.6° |
| N20 | C21 | C23 | 125.7° | 126.2° |
| N22 | C21 | C23 | 124.4° | 126.2° |
| C21 | C23 | H36 | 109.5° | 109.4° |
| C21 | C23 | H37 | 109.5° | 109.5° |
| C21 | C23 | H35 | 109.5° | 109.5° |
| H34 | C17 | H33 | 109.4° | 110.3° |
| H36 | C23 | H37 | 109.5° | 109.5° |
| H36 | C23 | H35 | 109.4° | 109.5° |
| H37 | C23 | H35 | 109.5° | 109.5° |
| H28 | C9 | H29 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | H24 | 180.0° | 179.7° |
| C1 | C2 | C3 | C18 | 178.8° | 179.9° |
| C1 | C2 | C3 | N4 | 4.3° | 0.0° |
| C2 | C1 | N6 | C5 | 4.9° | 0.0° |
| C1 | C2 | C18 | O19 | 2.1° | 0.0° |
| C1 | C2 | C18 | N22 | 176.9° | 179.8° |
| C1 | C2 | C3 | H25 | 175.7° | 180.0° |
| N6 | C1 | C2 | C3 | 4.1° | 0.0° |
| N6 | C1 | C2 | C18 | 177.1° | 180.0° |
| C1 | N6 | C5 | N4 | 5.6° | 0.0° |
| C1 | N6 | C5 | N7 | 178.7° | 180.0° |
| C2 | C3 | N4 | H25 | 180.0° | 180.0° |
| C2 | C3 | N4 | C5 | 4.5° | 0.0° |
| C3 | C2 | C18 | O19 | 179.1° | 179.9° |
| C3 | C2 | C18 | N22 | 1.9° | 0.3° |
| C3 | C2 | C1 | H24 | 175.9° | 179.8° |
| C18 | C2 | C3 | N4 | 176.9° | 179.9° |
| C2 | C18 | O19 | N22 | 179.2° | 179.8° |
| C2 | C18 | O19 | N20 | 177.5° | 179.7° |
| C2 | C18 | N22 | C21 | 178.5° | 179.7° |
| C18 | C2 | C1 | H24 | 3.0° | 0.3° |
| C18 | C2 | C3 | H25 | 3.1° | 0.1° |
| C3 | N4 | C5 | N6 | 5.2° | 0.0° |
| C3 | N4 | C5 | N7 | 179.3° | 179.9° |
| N4 | C5 | N6 | N7 | 175.7° | 180.0° |
| N4 | C5 | N7 | C8 | 178.2° | 180.0° |
| C5 | N4 | C3 | H25 | 175.6° | 180.0° |
| N4 | C5 | N7 | H26 | 56.4° | 0.0° |
| N6 | C5 | N7 | C8 | 2.3° | 0.0° |
| C5 | N6 | C1 | H24 | 175.1° | 179.8° |
| N6 | C5 | N7 | H26 | 119.5° | 180.0° |
| C5 | N7 | C8 | H26 | 121.8° | 180.0° |
| C5 | N7 | C8 | C9 | 159.3° | 155.0° |
| C5 | N7 | C8 | C17 | 80.3° | 91.8° |
| C5 | N7 | C8 | H27 | 37.3° | 31.6° |
| N7 | C8 | C9 | C17 | 122.2° | 118.5° |
| N7 | C8 | C9 | H27 | 122.8° | 123.3° |
| N7 | C8 | C17 | H27 | 118.9° | 123.4° |
| N7 | C8 | C9 | C10 | 150.7° | 144.6° |
| N7 | C8 | C17 | C16 | 154.2° | 144.6° |
| N7 | C8 | C17 | H34 | 35.9° | 96.5° |
| N7 | C8 | C17 | H33 | 87.5° | 25.6° |
| N7 | C8 | C9 | H28 | 90.8° | 25.6° |
| N7 | C8 | C9 | H29 | 32.3° | 96.5° |
| C9 | C8 | C17 | H27 | 115.7° | 118.2° |
| C8 | C9 | C10 | H28 | 118.5° | 119.0° |
| C8 | C9 | C10 | H29 | 118.5° | 119.0° |
| C8 | C9 | C10 | C11 | 161.1° | 162.9° |
| C8 | C9 | C10 | C16 | 18.4° | 16.9° |
| C9 | C8 | C17 | C16 | 28.8° | 26.2° |
| C9 | C8 | C17 | H34 | 89.5° | 145.1° |
| C9 | C8 | C17 | H33 | 147.1° | 92.8° |
| C9 | C8 | N7 | H26 | 37.6° | 25.0° |
| C8 | C9 | H28 | H29 | 124.3° | 122.1° |
| C17 | C8 | C9 | C10 | 28.6° | 26.1° |
| C8 | C17 | C16 | C10 | 17.7° | 17.2° |
| C8 | C17 | C16 | C15 | 160.3° | 162.8° |
| C8 | C17 | C16 | H34 | 118.3° | 118.9° |
| C8 | C17 | C16 | H33 | 118.3° | 119.0° |
| C8 | C17 | H34 | H33 | 124.8° | 122.2° |
| C17 | C8 | N7 | H26 | 158.0° | 88.2° |
| C17 | C8 | C9 | H28 | 147.1° | 92.9° |
| C17 | C8 | C9 | H29 | 89.9° | 145.0° |
| C9 | C10 | C11 | C16 | 179.5° | 179.7° |
| C9 | C10 | C11 | C12 | 178.6° | 179.7° |
| C9 | C10 | C16 | C15 | 177.9° | 179.8° |
| C9 | C10 | C16 | C17 | 0.2° | 0.2° |
| C9 | C10 | C11 | H30 | 1.4° | 0.3° |
| C10 | C9 | C8 | H27 | 86.5° | 92.1° |
| C10 | C9 | H28 | H29 | 124.2° | 122.0° |
| C10 | C11 | C12 | H30 | 180.0° | 180.0° |
| C10 | C11 | C12 | CL13 | 178.7° | 180.0° |
| C10 | C11 | C12 | C14 | 0.8° | 0.0° |
| C11 | C10 | C16 | C15 | 1.7° | 0.0° |
| C11 | C10 | C16 | C17 | 179.8° | 180.0° |
| C11 | C10 | C9 | H28 | 42.6° | 78.2° |
| C11 | C10 | C9 | H29 | 80.3° | 43.9° |
| C16 | C10 | C11 | C12 | 0.9° | 0.0° |
| C10 | C16 | C15 | C14 | 2.2° | 0.0° |
| C10 | C16 | C15 | C17 | 177.8° | 180.0° |
| C16 | C10 | C11 | H30 | 179.1° | 180.0° |
| C10 | C16 | C15 | H32 | 177.8° | 180.0° |
| C10 | C16 | C17 | H34 | 100.6° | 136.1° |
| C10 | C16 | C17 | H33 | 136.0° | 101.8° |
| C16 | C10 | C9 | H28 | 136.9° | 102.1° |
| C16 | C10 | C9 | H29 | 100.1° | 135.8° |
| C11 | C12 | CL13 | C14 | 178.0° | 180.0° |
| C11 | C12 | C14 | C15 | 1.4° | 0.0° |
| C11 | C12 | C14 | H31 | 178.6° | 180.0° |
| CL13 | C12 | C14 | C15 | 179.3° | 180.0° |
| CL13 | C12 | C11 | H30 | 1.3° | 0.0° |
| CL13 | C12 | C14 | H31 | 0.7° | 0.0° |
| C12 | C14 | C15 | H31 | 180.0° | 180.0° |
| C12 | C14 | C15 | C16 | 2.1° | 0.0° |
| C14 | C12 | C11 | H30 | 179.2° | 180.0° |
| C12 | C14 | C15 | H32 | 177.9° | 179.9° |
| C14 | C15 | C16 | H32 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C16 | C17 | H34 | 81.4° | 43.9° |
| C15 | C16 | C17 | H33 | 42.0° | 78.2° |
| C16 | C15 | C14 | H31 | 177.9° | 180.0° |
| C17 | C16 | C15 | H32 | 0.1° | 0.1° |
| C16 | C17 | H34 | H33 | 124.9° | 122.1° |
| C16 | C17 | C8 | H27 | 86.9° | 92.1° |
| C18 | O19 | N20 | C21 | 2.0° | 0.0° |
| O19 | C18 | N22 | C21 | 0.6° | 0.1° |
| N22 | C18 | O19 | N20 | 1.7° | 0.1° |
| C18 | N22 | C21 | N20 | 0.7° | 0.0° |
| C18 | N22 | C21 | C23 | 179.4° | 179.9° |
| O19 | N20 | C21 | N22 | 1.6° | 0.0° |
| O19 | N20 | C21 | C23 | 178.4° | 180.0° |
| N20 | C21 | N22 | C23 | 179.9° | 180.0° |
| N20 | C21 | C23 | H36 | 0.0° | 90.0° |
| N20 | C21 | C23 | H37 | 120.0° | 30.0° |
| N20 | C21 | C23 | H35 | 120.0° | 150.0° |
| N22 | C21 | C23 | H36 | 179.9° | 90.0° |
| N22 | C21 | C23 | H37 | 59.9° | 150.0° |
| N22 | C21 | C23 | H35 | 60.1° | 30.0° |
| C21 | C23 | H36 | H37 | 120.0° | 120.0° |
| C21 | C23 | H36 | H35 | 120.0° | 120.0° |
| C21 | C23 | H37 | H35 | 120.0° | 120.0° |
| H32 | C15 | C14 | H31 | 2.1° | 0.0° |
| H34 | C17 | C8 | H27 | 154.8° | 26.9° |
| H33 | C17 | C8 | H27 | 31.4° | 149.0° |
| H36 | C23 | H37 | H35 | 120.0° | 120.1° |
| H26 | N7 | C8 | H27 | 84.5° | 148.4° |
| H27 | C8 | C9 | H28 | 32.0° | 149.0° |
| H27 | C8 | C9 | H29 | 155.0° | 26.9° |
