4Y2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C8 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | C1 | sing | 1.51Å | 1.47Å | |
| C14 | C11 | sing | 1.51Å | 1.48Å | |
| C1 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.34Å | Aromatic |
| N10 | C11 | sing | 1.32Å | 1.37Å | Aromatic |
| N10 | C9 | doub | 1.29Å | 1.31Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.37Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| N | C | doub | 1.33Å | 1.32Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.48Å | |
| C9 | S | sing | 1.71Å | 1.71Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.48Å | |
| C12 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C15 | N16 | sing | 1.46Å | 1.45Å | |
| C3 | N16 | sing | 1.39Å | 1.41Å | |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C | CL | sing | 1.74Å | 1.72Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| N16 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 60.3° | 60.0° |
| C7 | C8 | C6 | 60.1° | 60.0° |
| C8 | C7 | H4 | 119.9° | 117.4° |
| C8 | C7 | H5 | 120.0° | 117.5° |
| C7 | C8 | H12 | 120.0° | 117.5° |
| C7 | C8 | H13 | 120.0° | 117.4° |
| C7 | C6 | C8 | 59.6° | 60.0° |
| C7 | C6 | C1 | 120.4° | 117.5° |
| C6 | C7 | H4 | 119.9° | 117.4° |
| C6 | C7 | H5 | 120.0° | 117.5° |
| C7 | C6 | H11 | 114.7° | 117.5° |
| C8 | C6 | C1 | 121.0° | 117.5° |
| C8 | C6 | H11 | 114.7° | 117.5° |
| C6 | C8 | H12 | 120.0° | 117.5° |
| C6 | C8 | H13 | 120.0° | 117.5° |
| C6 | C1 | N2 | 119.4° | 119.1° |
| C6 | C1 | N | 117.7° | 119.1° |
| C1 | C6 | H11 | 115.2° | 115.5° |
| C14 | C11 | N10 | 118.1° | 122.8° |
| C14 | C11 | C12 | 128.3° | 122.7° |
| C11 | C14 | H14 | 109.5° | 109.5° |
| C11 | C14 | H15 | 109.5° | 109.5° |
| C11 | C14 | H16 | 109.5° | 109.5° |
| N2 | C1 | N | 122.8° | 121.8° |
| C1 | N2 | C3 | 118.8° | 120.7° |
| C1 | N | C | 117.2° | 121.0° |
| C11 | N10 | C9 | 112.6° | 117.1° |
| N10 | C11 | C12 | 113.7° | 114.5° |
| N10 | C9 | C13 | 124.0° | 124.9° |
| N10 | C9 | S | 114.0° | 110.2° |
| C11 | C12 | C15 | 128.3° | 126.0° |
| C11 | C12 | S | 110.2° | 107.9° |
| N2 | C3 | N16 | 121.3° | 120.5° |
| N2 | C3 | C4 | 121.4° | 118.9° |
| N | C | C4 | 124.4° | 119.2° |
| N | C | CL | 113.2° | 120.5° |
| C13 | C9 | S | 122.0° | 124.9° |
| C9 | C13 | H6 | 109.5° | 109.5° |
| C9 | C13 | H7 | 109.5° | 109.5° |
| C9 | C13 | H8 | 109.4° | 109.4° |
| C9 | S | C12 | 89.6° | 90.3° |
| C15 | C12 | S | 121.5° | 126.0° |
| C12 | C15 | N16 | 116.0° | 109.5° |
| C12 | C15 | H9 | 107.8° | 109.4° |
| C12 | C15 | H10 | 107.8° | 109.5° |
| C15 | N16 | C3 | 112.9° | 120.0° |
| N16 | C15 | H9 | 107.8° | 109.5° |
| N16 | C15 | H10 | 107.8° | 109.5° |
| C15 | N16 | H17 | 108.6° | 120.0° |
| N16 | C3 | C4 | 117.3° | 120.6° |
| C3 | N16 | H17 | 108.6° | 120.0° |
| C3 | C4 | C | 115.3° | 118.3° |
| C3 | C4 | C5 | 124.6° | 120.8° |
| C4 | C | CL | 122.4° | 120.4° |
| C | C4 | C5 | 120.1° | 120.9° |
| C4 | C5 | H1 | 109.5° | 109.5° |
| C4 | C5 | H2 | 109.5° | 109.4° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 115.6° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H8 | 109.4° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 115.6° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H14 | C14 | H16 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H4 | 109.6° | 107.4° |
| C8 | C7 | C6 | H5 | 109.6° | 107.5° |
| C7 | C8 | C6 | H12 | 109.5° | 107.5° |
| C7 | C8 | C6 | H13 | 109.5° | 107.4° |
| C8 | C7 | C6 | C1 | 110.4° | 107.5° |
| C8 | C7 | H4 | H5 | 144.6° | 145.8° |
| C8 | C7 | C6 | H11 | 105.2° | 107.5° |
| C7 | C8 | H12 | H13 | 144.7° | 145.6° |
| C7 | C6 | C1 | H11 | 144.2° | 145.6° |
| C7 | C6 | C1 | N2 | 147.1° | 120.0° |
| C7 | C6 | C1 | N | 32.8° | 60.0° |
| C6 | C7 | H4 | H5 | 144.6° | 145.7° |
| C8 | C6 | C1 | H11 | 145.2° | 145.7° |
| C8 | C6 | C1 | N2 | 142.4° | 171.4° |
| C8 | C6 | C1 | N | 37.8° | 8.7° |
| C6 | C8 | H12 | H13 | 144.6° | 145.8° |
| C6 | C1 | N2 | N | 179.8° | 180.0° |
| C6 | C1 | N2 | C3 | 179.5° | 180.0° |
| C6 | C1 | N | C | 180.0° | 179.7° |
| C1 | C6 | C7 | H4 | 0.9° | 145.0° |
| C1 | C6 | C7 | H5 | 140.0° | 0.0° |
| C1 | C6 | C8 | H12 | 141.2° | 145.0° |
| C1 | C6 | C8 | H13 | 0.2° | 0.1° |
| C14 | C11 | N10 | C12 | 179.9° | 179.9° |
| C14 | C11 | N10 | C9 | 180.0° | 179.8° |
| C14 | C11 | C12 | C15 | 0.5° | 0.1° |
| C14 | C11 | C12 | S | 180.0° | 180.0° |
| C11 | C14 | H14 | H15 | 120.0° | 120.0° |
| C11 | C14 | H14 | H16 | 120.0° | 120.0° |
| C11 | C14 | H15 | H16 | 120.0° | 120.1° |
| N2 | C1 | N | C | 0.2° | 0.3° |
| C1 | N2 | C3 | N16 | 179.1° | 180.0° |
| C1 | N2 | C3 | C4 | 0.4° | 0.3° |
| N2 | C1 | C6 | H11 | 2.9° | 25.6° |
| N | C1 | N2 | C3 | 0.7° | 0.0° |
| C1 | N | C | C4 | 0.6° | 0.3° |
| C1 | N | C | CL | 179.9° | 179.8° |
| N | C1 | C6 | H11 | 177.0° | 154.4° |
| C11 | N10 | C9 | C13 | 179.5° | 179.9° |
| C11 | N10 | C9 | S | 0.0° | 0.3° |
| N10 | C11 | C12 | C15 | 179.5° | 180.0° |
| N10 | C11 | C12 | S | 0.1° | 0.1° |
| N10 | C11 | C14 | H14 | 0.0° | 90.1° |
| N10 | C11 | C14 | H15 | 120.0° | 29.8° |
| N10 | C11 | C14 | H16 | 120.0° | 149.9° |
| C9 | N10 | C11 | C12 | 0.1° | 0.1° |
| N10 | C9 | C13 | S | 179.4° | 179.7° |
| N10 | C9 | S | C12 | 0.1° | 0.3° |
| N10 | C9 | C13 | H6 | 0.0° | 90.3° |
| N10 | C9 | C13 | H7 | 120.0° | 29.8° |
| N10 | C9 | C13 | H8 | 120.0° | 149.7° |
| C11 | C12 | S | C9 | 0.1° | 0.2° |
| C11 | C12 | C15 | S | 179.5° | 179.9° |
| C11 | C12 | C15 | N16 | 171.7° | 90.0° |
| C11 | C12 | C15 | H9 | 67.3° | 150.0° |
| C11 | C12 | C15 | H10 | 50.7° | 30.0° |
| C12 | C11 | C14 | H14 | 179.9° | 90.0° |
| C12 | C11 | C14 | H15 | 59.9° | 150.0° |
| C12 | C11 | C14 | H16 | 60.1° | 30.0° |
| N2 | C3 | N16 | C15 | 0.2° | 0.3° |
| N2 | C3 | N16 | C4 | 179.5° | 179.7° |
| N2 | C3 | C4 | C | 0.3° | 0.3° |
| N2 | C3 | C4 | C5 | 179.3° | 179.7° |
| N2 | C3 | N16 | H17 | 120.7° | 179.7° |
| N | C | C4 | C3 | 0.8° | 0.0° |
| N | C | C4 | CL | 179.5° | 179.9° |
| N | C | C4 | C5 | 179.9° | 180.0° |
| C13 | C9 | S | C12 | 179.6° | 179.9° |
| C9 | C13 | H6 | H7 | 120.0° | 120.1° |
| C9 | C13 | H6 | H8 | 120.0° | 120.0° |
| C9 | C13 | H7 | H8 | 120.0° | 119.9° |
| C9 | S | C12 | C15 | 179.5° | 179.9° |
| S | C9 | C13 | H6 | 179.4° | 89.9° |
| S | C9 | C13 | H7 | 59.4° | 150.0° |
| S | C9 | C13 | H8 | 60.6° | 30.0° |
| C12 | C15 | N16 | H9 | 121.0° | 119.9° |
| C12 | C15 | N16 | H10 | 121.0° | 120.0° |
| C12 | C15 | N16 | C3 | 81.4° | 180.0° |
| C12 | C15 | H9 | H10 | 117.0° | 120.0° |
| C12 | C15 | N16 | H17 | 158.1° | 0.0° |
| S | C12 | C15 | N16 | 7.8° | 90.1° |
| S | C12 | C15 | H9 | 113.1° | 29.8° |
| S | C12 | C15 | H10 | 128.8° | 149.9° |
| C15 | N16 | C3 | H17 | 120.5° | 180.0° |
| C15 | N16 | C3 | C4 | 179.7° | 180.0° |
| N16 | C15 | H9 | H10 | 117.0° | 120.0° |
| N16 | C3 | C4 | C | 179.8° | 180.0° |
| N16 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | N16 | C15 | H9 | 39.6° | 60.0° |
| C3 | N16 | C15 | H10 | 157.7° | 60.0° |
| C3 | C4 | C | C5 | 179.1° | 180.0° |
| C3 | C4 | C | CL | 179.7° | 180.0° |
| C3 | C4 | C5 | H1 | 90.5° | 90.0° |
| C3 | C4 | C5 | H2 | 149.4° | 150.0° |
| C3 | C4 | C5 | H3 | 29.5° | 30.0° |
| C4 | C3 | N16 | H17 | 59.7° | 0.0° |
| C | C4 | C5 | H1 | 90.5° | 90.0° |
| C | C4 | C5 | H2 | 29.6° | 30.0° |
| C | C4 | C5 | H3 | 149.5° | 150.0° |
| CL | C | C4 | C5 | 0.6° | 0.0° |
| C4 | C5 | H1 | H2 | 120.0° | 120.0° |
| C4 | C5 | H1 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | C7 | C6 | H11 | 145.2° | 0.1° |
| H4 | C7 | C8 | H12 | 141.0° | 0.1° |
| H4 | C7 | C8 | H13 | 0.1° | 145.0° |
| H5 | C7 | C6 | H11 | 4.4° | 144.9° |
| H5 | C7 | C8 | H12 | 0.1° | 145.0° |
| H5 | C7 | C8 | H13 | 141.0° | 0.1° |
| H6 | C13 | H7 | H8 | 120.0° | 120.0° |
| H9 | C15 | N16 | H17 | 80.9° | 119.9° |
| H10 | C15 | N16 | H17 | 37.2° | 120.0° |
| H11 | C6 | C8 | H12 | 4.2° | 0.0° |
| H11 | C6 | C8 | H13 | 145.2° | 145.1° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
