Y6V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.48Å | |
| C9 | C7 | sing | 1.53Å | 1.49Å | |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | sing | 1.53Å | 1.49Å | |
| N1 | C1 | sing | 1.35Å | 1.37Å | |
| N1 | C7 | sing | 1.46Å | 1.47Å | |
| C1 | C10 | sing | 1.48Å | 1.50Å | |
| C11 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.33Å | 1.40Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.70Å | Aromatic |
| C5 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.40Å | 1.41Å | |
| C16 | O3 | sing | 1.36Å | 1.37Å | |
| N2 | C14 | sing | 1.35Å | 1.35Å | |
| O3 | C15 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | O2 | doub | 1.21Å | 1.22Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C7 | 60.1° | 60.0° |
| C9 | C8 | C7 | 60.2° | 60.0° |
| C9 | C8 | H7 | 120.0° | 117.5° |
| C9 | C8 | H8 | 120.0° | 117.5° |
| C8 | C9 | H9 | 120.0° | 117.6° |
| C8 | C9 | H10 | 120.0° | 117.4° |
| C9 | C7 | C8 | 59.7° | 60.0° |
| C9 | C7 | N1 | 121.2° | 117.5° |
| C9 | C7 | H6 | 114.9° | 117.5° |
| C7 | C9 | H9 | 120.0° | 117.5° |
| C7 | C9 | H10 | 120.0° | 117.5° |
| O1 | C1 | N1 | 118.8° | 120.0° |
| O1 | C1 | C10 | 116.8° | 120.0° |
| N1 | C2 | C3 | 113.0° | 109.5° |
| C2 | N1 | C1 | 119.1° | 120.0° |
| C2 | N1 | C7 | 118.1° | 119.9° |
| N1 | C2 | H1 | 108.6° | 109.5° |
| N1 | C2 | H2 | 108.6° | 109.4° |
| C2 | C3 | C4 | 126.3° | 125.2° |
| C2 | C3 | S1 | 122.3° | 125.2° |
| C3 | C2 | H1 | 108.6° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C8 | C7 | N1 | 119.3° | 117.5° |
| C8 | C7 | H6 | 115.0° | 117.5° |
| C7 | C8 | H7 | 120.0° | 117.5° |
| C7 | C8 | H8 | 120.0° | 117.5° |
| C1 | N1 | C7 | 122.8° | 120.0° |
| N1 | C1 | C10 | 124.4° | 120.0° |
| N1 | C7 | H6 | 115.4° | 115.6° |
| C1 | C10 | C11 | 119.7° | 120.0° |
| C1 | C10 | C17 | 121.2° | 120.0° |
| C10 | C11 | C12 | 120.7° | 120.1° |
| C11 | C10 | C17 | 119.0° | 119.9° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C12 | C11 | H11 | 119.6° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C4 | C3 | S1 | 111.3° | 109.6° |
| C3 | C4 | C5 | 110.4° | 114.9° |
| C3 | C4 | H3 | 124.8° | 122.6° |
| C3 | S1 | C6 | 91.6° | 91.0° |
| C4 | C5 | C6 | 113.7° | 115.0° |
| C5 | C4 | H3 | 124.8° | 122.5° |
| C4 | C5 | H4 | 123.2° | 122.6° |
| C10 | C17 | C16 | 120.3° | 119.8° |
| C10 | C17 | H16 | 119.8° | 120.1° |
| C12 | C13 | C16 | 119.6° | 120.2° |
| C12 | C13 | N2 | 122.2° | 120.6° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| S1 | C6 | C5 | 112.1° | 109.6° |
| S1 | C6 | H5 | 123.9° | 125.2° |
| C6 | C5 | H4 | 123.2° | 122.5° |
| C5 | C6 | H5 | 123.9° | 125.3° |
| C17 | C16 | C13 | 120.6° | 120.0° |
| C17 | C16 | O3 | 117.0° | 120.6° |
| C16 | C17 | H16 | 119.9° | 120.1° |
| C16 | C13 | N2 | 118.2° | 119.2° |
| C13 | C16 | O3 | 122.3° | 119.4° |
| C13 | N2 | C14 | 122.5° | 119.1° |
| C13 | N2 | H13 | 118.7° | 120.5° |
| C16 | O3 | C15 | 117.1° | 116.7° |
| N2 | C14 | C15 | 117.2° | 119.7° |
| N2 | C14 | O2 | 122.1° | 120.1° |
| C14 | N2 | H13 | 118.7° | 120.4° |
| O3 | C15 | C14 | 115.8° | 109.6° |
| O3 | C15 | H14 | 107.9° | 109.5° |
| O3 | C15 | H15 | 107.9° | 109.4° |
| C15 | C14 | O2 | 120.8° | 120.1° |
| C14 | C15 | H14 | 107.9° | 109.4° |
| C14 | C15 | H15 | 107.9° | 109.4° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H7 | C8 | H8 | 109.4° | 115.5° |
| H9 | C9 | H10 | 109.4° | 115.6° |
| H14 | C15 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C7 | H9 | 109.5° | 107.5° |
| C8 | C9 | C7 | H10 | 109.5° | 107.4° |
| C9 | C8 | C7 | H7 | 109.5° | 107.5° |
| C9 | C8 | C7 | H8 | 109.5° | 107.5° |
| C9 | C8 | C7 | N1 | 111.0° | 107.5° |
| C8 | C9 | C7 | H6 | 105.5° | 107.5° |
| C9 | C8 | H7 | H8 | 144.6° | 145.7° |
| C8 | C9 | H9 | H10 | 144.7° | 145.7° |
| C9 | C7 | N1 | C2 | 52.4° | 163.8° |
| C9 | C7 | N1 | C1 | 128.2° | 16.3° |
| C9 | C7 | N1 | H6 | 146.3° | 145.6° |
| C7 | C9 | H9 | H10 | 144.6° | 145.7° |
| O1 | C1 | N1 | C2 | 15.2° | 179.7° |
| O1 | C1 | N1 | C10 | 178.1° | 179.7° |
| O1 | C1 | N1 | C7 | 165.5° | 0.4° |
| O1 | C1 | C10 | C11 | 44.3° | 143.9° |
| O1 | C1 | C10 | C17 | 133.7° | 36.4° |
| N1 | C2 | C3 | H1 | 120.5° | 120.0° |
| N1 | C2 | C3 | H2 | 120.5° | 119.9° |
| C2 | N1 | C7 | C8 | 122.7° | 127.6° |
| C2 | N1 | C1 | C7 | 179.4° | 180.0° |
| C2 | N1 | C1 | C10 | 163.0° | 0.6° |
| N1 | C2 | C3 | C4 | 141.0° | 90.0° |
| N1 | C2 | C3 | S1 | 42.2° | 90.2° |
| N1 | C2 | H1 | H2 | 118.4° | 119.9° |
| C2 | N1 | C7 | H6 | 93.9° | 18.1° |
| C3 | C2 | N1 | C1 | 88.3° | 121.5° |
| C3 | C2 | N1 | C7 | 91.1° | 58.6° |
| C2 | C3 | C4 | S1 | 177.1° | 179.8° |
| C2 | C3 | C4 | C5 | 177.4° | 180.0° |
| C2 | C3 | S1 | C6 | 172.7° | 179.9° |
| C3 | C2 | H1 | H2 | 118.4° | 120.0° |
| C2 | C3 | C4 | H3 | 2.6° | 0.0° |
| C8 | C7 | N1 | C1 | 57.9° | 52.4° |
| C8 | C7 | N1 | H6 | 143.4° | 145.7° |
| C7 | C8 | H7 | H8 | 144.6° | 145.7° |
| N1 | C1 | C10 | C11 | 137.6° | 36.4° |
| N1 | C1 | C10 | C17 | 44.5° | 143.3° |
| C1 | N1 | C2 | H1 | 32.2° | 118.5° |
| C1 | N1 | C2 | H2 | 151.1° | 1.5° |
| C1 | N1 | C7 | H6 | 85.4° | 161.9° |
| C7 | N1 | C1 | C10 | 16.4° | 179.4° |
| C7 | N1 | C2 | H1 | 148.4° | 61.5° |
| C7 | N1 | C2 | H2 | 29.5° | 178.5° |
| N1 | C7 | C8 | H7 | 139.4° | 0.0° |
| N1 | C7 | C8 | H8 | 1.5° | 145.0° |
| N1 | C7 | C9 | H9 | 1.5° | 145.0° |
| N1 | C7 | C9 | H10 | 142.4° | 0.1° |
| C1 | C10 | C11 | C17 | 178.0° | 179.7° |
| C1 | C10 | C11 | C12 | 176.4° | 179.9° |
| C1 | C10 | C17 | C16 | 178.6° | 179.6° |
| C1 | C10 | C11 | H11 | 3.6° | 0.0° |
| C1 | C10 | C17 | H16 | 1.3° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C10 | C17 | C16 | 0.7° | 0.6° |
| C10 | C11 | C12 | H12 | 179.1° | 180.0° |
| C11 | C10 | C17 | H16 | 179.3° | 179.7° |
| C12 | C11 | C10 | C17 | 1.6° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C16 | 2.1° | 0.0° |
| C11 | C12 | C13 | N2 | 179.2° | 179.9° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | S1 | C6 | 4.5° | 0.3° |
| C3 | C4 | C5 | C6 | 6.7° | 0.1° |
| C4 | C3 | C2 | H1 | 98.5° | 30.0° |
| C4 | C3 | C2 | H2 | 20.5° | 150.1° |
| C3 | C4 | C5 | H4 | 173.3° | 180.0° |
| S1 | C3 | C4 | C5 | 0.3° | 0.2° |
| C3 | S1 | C6 | C5 | 8.5° | 0.3° |
| S1 | C3 | C2 | H1 | 78.4° | 149.7° |
| S1 | C3 | C2 | H2 | 162.7° | 29.7° |
| S1 | C3 | C4 | H3 | 179.7° | 179.8° |
| C3 | S1 | C6 | H5 | 171.5° | 179.9° |
| C4 | C5 | C6 | S1 | 10.3° | 0.3° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 169.7° | 180.0° |
| C10 | C17 | C16 | H16 | 180.0° | 179.6° |
| C10 | C17 | C16 | C13 | 3.7° | 0.6° |
| C10 | C17 | C16 | O3 | 179.0° | 179.7° |
| C17 | C10 | C11 | H11 | 178.4° | 179.7° |
| C12 | C13 | C16 | C17 | 4.4° | 0.3° |
| C12 | C13 | C16 | N2 | 177.1° | 179.9° |
| C12 | C13 | C16 | O3 | 179.5° | 179.9° |
| C12 | C13 | N2 | C14 | 172.5° | 164.5° |
| C13 | C12 | C11 | H11 | 179.2° | 180.0° |
| C12 | C13 | N2 | H13 | 7.5° | 15.4° |
| S1 | C6 | C5 | H5 | 180.0° | 179.7° |
| S1 | C6 | C5 | H4 | 169.7° | 179.8° |
| C6 | C5 | C4 | H3 | 173.2° | 180.0° |
| C17 | C16 | C13 | O3 | 175.1° | 179.7° |
| C17 | C16 | C13 | N2 | 178.4° | 179.6° |
| C17 | C16 | O3 | C15 | 162.8° | 147.5° |
| C16 | C13 | N2 | C14 | 4.6° | 15.6° |
| C13 | C16 | O3 | C15 | 21.9° | 32.8° |
| C16 | C13 | C12 | H12 | 177.9° | 180.0° |
| C16 | C13 | N2 | H13 | 175.4° | 164.5° |
| C13 | C16 | C17 | H16 | 176.3° | 179.8° |
| N2 | C13 | C16 | O3 | 3.4° | 0.2° |
| C13 | N2 | C14 | H13 | 180.0° | 179.9° |
| C13 | N2 | C14 | C15 | 6.2° | 1.6° |
| C13 | N2 | C14 | O2 | 173.6° | 178.4° |
| N2 | C13 | C12 | H12 | 0.9° | 0.1° |
| C16 | O3 | C15 | C14 | 31.5° | 46.4° |
| C16 | O3 | C15 | H14 | 152.4° | 73.7° |
| C16 | O3 | C15 | H15 | 89.4° | 166.3° |
| O3 | C16 | C17 | H16 | 1.0° | 0.0° |
| N2 | C14 | C15 | O3 | 24.0° | 31.3° |
| N2 | C14 | C15 | O2 | 179.8° | 180.0° |
| N2 | C14 | C15 | H14 | 145.0° | 88.8° |
| N2 | C14 | C15 | H15 | 96.8° | 151.3° |
| O3 | C15 | C14 | H14 | 120.9° | 120.1° |
| O3 | C15 | C14 | H15 | 120.9° | 120.0° |
| O3 | C15 | C14 | O2 | 155.7° | 148.7° |
| O3 | C15 | H14 | H15 | 117.1° | 120.0° |
| C15 | C14 | N2 | H13 | 173.9° | 178.3° |
| C14 | C15 | H14 | H15 | 117.1° | 119.9° |
| O2 | C14 | N2 | H13 | 6.4° | 1.7° |
| O2 | C14 | C15 | H14 | 34.8° | 91.3° |
| O2 | C14 | C15 | H15 | 83.4° | 28.7° |
| H3 | C4 | C5 | H4 | 6.8° | 0.0° |
| H4 | C5 | C6 | H5 | 10.3° | 0.0° |
| H6 | C7 | C8 | H7 | 4.1° | 145.0° |
| H6 | C7 | C8 | H8 | 145.0° | 0.0° |
| H6 | C7 | C9 | H9 | 145.0° | 0.0° |
| H6 | C7 | C9 | H10 | 4.0° | 145.0° |
| H7 | C8 | C9 | H9 | 141.0° | 145.0° |
| H7 | C8 | C9 | H10 | 0.0° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H8 | C8 | C9 | H10 | 140.9° | 145.0° |
| H11 | C11 | C12 | H12 | 0.9° | 0.0° |
