4XY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.35Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| N | C | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | N12 | sing | 1.47Å | 1.47Å | |
| C3 | N12 | sing | 1.38Å | 1.35Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C | CL | sing | 1.74Å | 1.72Å | |
| C4 | C8 | sing | 1.51Å | 1.52Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N12 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 60.1° | 60.0° |
| C6 | C7 | C5 | 60.1° | 60.0° |
| C6 | C7 | H2 | 120.0° | 117.5° |
| C6 | C7 | H3 | 120.0° | 117.5° |
| C7 | C6 | H11 | 120.0° | 117.5° |
| C7 | C6 | H12 | 120.0° | 117.5° |
| C6 | C5 | C7 | 59.9° | 60.0° |
| C6 | C5 | C1 | 120.6° | 117.5° |
| C6 | C5 | H1 | 115.1° | 117.5° |
| C5 | C6 | H11 | 120.0° | 117.5° |
| C5 | C6 | H12 | 120.0° | 117.5° |
| C7 | C5 | C1 | 119.1° | 117.5° |
| C7 | C5 | H1 | 115.1° | 117.6° |
| C5 | C7 | H2 | 120.0° | 117.5° |
| C5 | C7 | H3 | 120.0° | 117.4° |
| C5 | C1 | N2 | 118.3° | 119.1° |
| C5 | C1 | N | 121.2° | 119.1° |
| C1 | C5 | H1 | 115.6° | 115.5° |
| N2 | C1 | N | 120.5° | 121.8° |
| C1 | N2 | C3 | 121.7° | 120.7° |
| C1 | N | C | 116.4° | 121.0° |
| N2 | C3 | N12 | 122.4° | 120.5° |
| N2 | C3 | C4 | 121.2° | 118.9° |
| C9 | C10 | C11 | 111.5° | 109.5° |
| C10 | C9 | H4 | 109.5° | 109.5° |
| C10 | C9 | H5 | 109.5° | 109.4° |
| C10 | C9 | H6 | 109.5° | 109.5° |
| C9 | C10 | H7 | 109.0° | 109.5° |
| C9 | C10 | H8 | 109.0° | 109.4° |
| N | C | C4 | 128.5° | 119.2° |
| N | C | CL | 111.2° | 120.4° |
| C10 | C11 | N12 | 101.7° | 109.4° |
| C11 | C10 | H7 | 108.9° | 109.5° |
| C11 | C10 | H8 | 108.9° | 109.5° |
| C10 | C11 | H9 | 111.4° | 109.5° |
| C10 | C11 | H10 | 111.4° | 109.5° |
| C11 | N12 | C3 | 122.7° | 120.0° |
| N12 | C11 | H9 | 111.4° | 109.5° |
| N12 | C11 | H10 | 111.4° | 109.5° |
| C11 | N12 | H16 | 106.1° | 120.0° |
| N12 | C3 | C4 | 116.3° | 120.5° |
| C3 | N12 | H16 | 106.1° | 120.0° |
| C3 | C4 | C | 111.6° | 118.3° |
| C3 | C4 | C8 | 124.5° | 120.8° |
| C4 | C | CL | 120.2° | 120.4° |
| C | C4 | C8 | 123.9° | 120.8° |
| C4 | C8 | H13 | 109.5° | 109.4° |
| C4 | C8 | H14 | 109.5° | 109.5° |
| C4 | C8 | H15 | 109.5° | 109.4° |
| H2 | C7 | H3 | 109.5° | 115.6° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H4 | C9 | H6 | 109.5° | 109.4° |
| H5 | C9 | H6 | 109.4° | 109.5° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 115.6° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H15 | 109.4° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H11 | 109.5° | 107.5° |
| C7 | C6 | C5 | H12 | 109.5° | 107.4° |
| C6 | C7 | C5 | H2 | 109.5° | 107.5° |
| C6 | C7 | C5 | H3 | 109.5° | 107.5° |
| C7 | C6 | C5 | C1 | 108.1° | 107.5° |
| C7 | C6 | C5 | H1 | 105.7° | 107.6° |
| C6 | C7 | H2 | H3 | 144.7° | 145.7° |
| C7 | C6 | H11 | H12 | 144.7° | 145.7° |
| C6 | C5 | C1 | H1 | 146.1° | 145.6° |
| C6 | C5 | C1 | N2 | 152.0° | 171.3° |
| C6 | C5 | C1 | N | 26.8° | 8.8° |
| C5 | C6 | H11 | H12 | 144.7° | 145.7° |
| C7 | C5 | C1 | H1 | 143.7° | 145.7° |
| C7 | C5 | C1 | N2 | 137.8° | 120.1° |
| C7 | C5 | C1 | N | 43.5° | 59.9° |
| C5 | C7 | H2 | H3 | 144.7° | 145.6° |
| C5 | C1 | N2 | N | 178.7° | 180.0° |
| C5 | C1 | N2 | C3 | 179.5° | 180.0° |
| C5 | C1 | N | C | 178.9° | 179.7° |
| C1 | C5 | C7 | H2 | 140.0° | 0.0° |
| C1 | C5 | C7 | H3 | 1.0° | 145.0° |
| C1 | C5 | C6 | H11 | 1.4° | 145.0° |
| C1 | C5 | C6 | H12 | 142.4° | 0.0° |
| N2 | C1 | N | C | 2.4° | 0.3° |
| C1 | N2 | C3 | N12 | 179.0° | 180.0° |
| C1 | N2 | C3 | C4 | 0.7° | 0.2° |
| N2 | C1 | C5 | H1 | 5.9° | 25.6° |
| N | C1 | N2 | C3 | 0.7° | 0.0° |
| C1 | N | C | C4 | 3.0° | 0.3° |
| C1 | N | C | CL | 179.5° | 179.8° |
| N | C1 | C5 | H1 | 172.9° | 154.4° |
| N2 | C3 | N12 | C11 | 2.0° | 0.3° |
| N2 | C3 | N12 | C4 | 178.3° | 179.7° |
| N2 | C3 | C4 | C | 0.4° | 0.2° |
| N2 | C3 | C4 | C8 | 179.8° | 179.7° |
| N2 | C3 | N12 | H16 | 119.8° | 179.8° |
| C9 | C10 | C11 | H7 | 120.3° | 120.0° |
| C9 | C10 | C11 | H8 | 120.3° | 119.9° |
| C9 | C10 | C11 | N12 | 171.4° | 180.0° |
| C10 | C9 | H4 | H5 | 120.0° | 120.0° |
| C10 | C9 | H4 | H6 | 120.0° | 120.0° |
| C10 | C9 | H5 | H6 | 120.0° | 120.0° |
| C9 | C10 | H7 | H8 | 119.1° | 120.0° |
| C9 | C10 | C11 | H9 | 52.6° | 60.0° |
| C9 | C10 | C11 | H10 | 69.9° | 60.0° |
| N | C | C4 | C3 | 1.6° | 0.1° |
| N | C | C4 | CL | 177.3° | 179.9° |
| N | C | C4 | C8 | 178.2° | 180.0° |
| C10 | C11 | N12 | H9 | 118.7° | 120.0° |
| C10 | C11 | N12 | H10 | 118.7° | 120.0° |
| C10 | C11 | N12 | C3 | 83.0° | 180.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | H5 | 60.0° | 60.0° |
| C11 | C10 | C9 | H6 | 60.0° | 60.0° |
| C11 | C10 | H7 | H8 | 119.0° | 120.0° |
| C10 | C11 | H9 | H10 | 123.6° | 120.0° |
| C10 | C11 | N12 | H16 | 155.2° | 0.1° |
| C11 | N12 | C3 | H16 | 121.8° | 179.9° |
| C11 | N12 | C3 | C4 | 176.3° | 180.0° |
| N12 | C11 | C10 | H7 | 68.3° | 60.0° |
| N12 | C11 | C10 | H8 | 51.0° | 60.1° |
| N12 | C11 | H9 | H10 | 123.6° | 120.0° |
| N12 | C3 | C4 | C | 178.7° | 179.9° |
| N12 | C3 | C4 | C8 | 1.5° | 0.0° |
| C3 | N12 | C11 | H9 | 35.7° | 60.0° |
| C3 | N12 | C11 | H10 | 158.2° | 60.0° |
| C3 | C4 | C | C8 | 179.8° | 179.9° |
| C3 | C4 | C | CL | 178.9° | 180.0° |
| C3 | C4 | C8 | H13 | 90.1° | 90.0° |
| C3 | C4 | C8 | H14 | 149.9° | 149.9° |
| C3 | C4 | C8 | H15 | 29.9° | 30.0° |
| C4 | C3 | N12 | H16 | 61.9° | 0.1° |
| C | C4 | C8 | H13 | 90.1° | 90.1° |
| C | C4 | C8 | H14 | 29.9° | 30.0° |
| C | C4 | C8 | H15 | 149.9° | 150.0° |
| CL | C | C4 | C8 | 0.9° | 0.1° |
| C4 | C8 | H13 | H14 | 120.0° | 120.0° |
| C4 | C8 | H13 | H15 | 120.0° | 119.9° |
| C4 | C8 | H14 | H15 | 120.0° | 120.0° |
| H1 | C5 | C7 | H2 | 3.8° | 145.0° |
| H1 | C5 | C7 | H3 | 144.9° | 0.0° |
| H1 | C5 | C6 | H11 | 144.9° | 0.1° |
| H1 | C5 | C6 | H12 | 3.9° | 145.0° |
| H2 | C7 | C6 | H11 | 141.0° | 145.0° |
| H2 | C7 | C6 | H12 | 0.0° | 0.0° |
| H3 | C7 | C6 | H11 | 0.0° | 0.1° |
| H3 | C7 | C6 | H12 | 141.0° | 145.1° |
| H4 | C9 | H5 | H6 | 120.0° | 120.0° |
| H4 | C9 | C10 | H7 | 59.7° | 60.0° |
| H4 | C9 | C10 | H8 | 59.7° | 60.0° |
| H5 | C9 | C10 | H7 | 60.3° | 60.0° |
| H5 | C9 | C10 | H8 | 179.7° | 180.0° |
| H6 | C9 | C10 | H7 | 179.7° | 180.0° |
| H6 | C9 | C10 | H8 | 60.3° | 60.0° |
| H7 | C10 | C11 | H9 | 173.0° | 180.0° |
| H7 | C10 | C11 | H10 | 50.4° | 60.0° |
| H8 | C10 | C11 | H9 | 67.7° | 60.0° |
| H8 | C10 | C11 | H10 | 169.7° | 180.0° |
| H9 | C11 | N12 | H16 | 86.1° | 119.9° |
| H10 | C11 | N12 | H16 | 36.4° | 120.0° |
| H13 | C8 | H14 | H15 | 120.0° | 120.0° |
