6XY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N2 | sing | 1.47Å | 1.45Å | |
| C15 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C14 | sing | 1.47Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | N1 | sing | 1.47Å | 1.42Å | |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.39Å | 1.31Å | |
| N1 | C1 | sing | 1.39Å | 1.33Å | |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.73Å | |
| S1 | C2 | sing | 1.76Å | 1.69Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C5 | BR1 | sing | 1.89Å | 46.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N2 | C15 | 112.4° | 111.0° |
| C16 | N2 | C14 | 112.5° | 111.0° |
| N2 | C16 | H16 | 109.5° | 109.5° |
| N2 | C16 | H17 | 109.5° | 109.5° |
| N2 | C16 | H18 | 109.5° | 109.5° |
| C15 | N2 | C14 | 107.1° | 111.0° |
| N2 | C15 | H13 | 109.5° | 109.5° |
| N2 | C15 | H14 | 109.5° | 109.5° |
| N2 | C15 | H15 | 109.5° | 109.5° |
| N2 | C14 | C13 | 105.9° | 109.5° |
| N2 | C14 | H11 | 110.3° | 109.4° |
| N2 | C14 | H12 | 110.3° | 109.4° |
| C14 | C13 | C12 | 108.7° | 109.5° |
| C14 | C13 | H9 | 109.7° | 109.5° |
| C14 | C13 | H10 | 109.6° | 109.5° |
| C13 | C14 | H11 | 110.3° | 109.5° |
| C13 | C14 | H12 | 110.3° | 109.5° |
| C13 | C12 | N1 | 107.0° | 109.5° |
| C13 | C12 | H7 | 110.1° | 109.5° |
| C13 | C12 | H8 | 110.1° | 109.5° |
| C12 | C13 | H9 | 109.7° | 109.4° |
| C12 | C13 | H10 | 109.7° | 109.5° |
| C12 | N1 | C4 | 115.5° | 117.7° |
| C12 | N1 | C1 | 124.9° | 117.7° |
| N1 | C12 | H7 | 110.1° | 109.5° |
| N1 | C12 | H8 | 110.1° | 109.5° |
| C10 | C11 | C4 | 117.9° | 120.4° |
| C11 | C10 | C9 | 120.2° | 120.2° |
| C11 | C10 | H6 | 119.9° | 119.9° |
| C10 | C11 | H21 | 121.1° | 119.8° |
| C11 | C4 | N1 | 119.6° | 118.8° |
| C11 | C4 | C3 | 122.9° | 119.3° |
| C4 | C11 | H21 | 121.1° | 119.8° |
| C10 | C9 | C8 | 121.3° | 119.9° |
| C10 | C9 | H5 | 119.3° | 120.0° |
| C9 | C10 | H6 | 119.9° | 119.9° |
| C4 | N1 | C1 | 118.9° | 124.6° |
| N1 | C4 | C3 | 117.5° | 121.9° |
| N1 | C1 | C2 | 118.3° | 122.0° |
| N1 | C1 | C17 | 121.7° | 118.7° |
| C4 | C3 | C8 | 118.5° | 120.0° |
| C4 | C3 | S1 | 119.4° | 120.7° |
| C9 | C8 | C3 | 119.2° | 120.2° |
| C9 | C8 | H4 | 120.4° | 119.8° |
| C8 | C9 | H5 | 119.3° | 120.1° |
| C8 | C3 | S1 | 122.1° | 119.3° |
| C3 | C8 | H4 | 120.4° | 119.9° |
| C3 | S1 | C2 | 97.4° | 103.5° |
| S1 | C2 | C1 | 118.9° | 120.7° |
| S1 | C2 | C7 | 120.7° | 119.3° |
| C2 | C1 | C17 | 120.0° | 119.4° |
| C1 | C2 | C7 | 120.3° | 120.0° |
| C1 | C17 | C5 | 120.0° | 120.3° |
| C1 | C17 | H20 | 120.0° | 119.8° |
| C2 | C7 | C6 | 118.8° | 120.2° |
| C2 | C7 | H3 | 120.6° | 119.8° |
| C17 | C5 | C6 | 120.1° | 120.2° |
| C5 | C17 | H20 | 120.0° | 119.9° |
| C17 | C5 | BR1 | 100.7° | 119.9° |
| C7 | C6 | C5 | 120.7° | 120.0° |
| C7 | C6 | H2 | 119.7° | 120.0° |
| C6 | C7 | H3 | 120.6° | 119.9° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C6 | C5 | BR1 | 113.1° | 119.9° |
| H7 | C12 | H8 | 109.4° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.4° | 109.4° |
| H13 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.4° | 109.4° |
| H16 | C16 | H18 | 109.5° | 109.4° |
| H17 | C16 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N2 | C15 | C14 | 124.1° | 123.9° |
| C16 | N2 | C14 | C13 | 156.7° | 170.0° |
| C16 | N2 | C14 | H11 | 37.3° | 70.0° |
| C16 | N2 | C14 | H12 | 83.9° | 50.0° |
| C16 | N2 | C15 | H13 | 180.0° | 60.0° |
| C16 | N2 | C15 | H14 | 60.0° | 180.0° |
| C16 | N2 | C15 | H15 | 60.0° | 60.0° |
| N2 | C16 | H16 | H17 | 120.0° | 120.0° |
| N2 | C16 | H16 | H18 | 120.0° | 120.1° |
| N2 | C16 | H17 | H18 | 120.0° | 120.0° |
| C15 | N2 | C14 | C13 | 32.7° | 66.0° |
| C15 | N2 | C14 | H11 | 86.7° | 53.9° |
| C15 | N2 | C14 | H12 | 152.1° | 173.9° |
| N2 | C15 | H13 | H14 | 120.0° | 120.0° |
| N2 | C15 | H13 | H15 | 120.0° | 120.0° |
| N2 | C15 | H14 | H15 | 120.0° | 120.0° |
| C15 | N2 | C16 | H16 | 180.0° | 64.0° |
| C15 | N2 | C16 | H17 | 60.0° | 176.1° |
| C15 | N2 | C16 | H18 | 60.0° | 56.1° |
| N2 | C14 | C13 | H11 | 119.4° | 119.9° |
| N2 | C14 | C13 | H12 | 119.4° | 120.0° |
| N2 | C14 | C13 | C12 | 96.4° | 180.0° |
| N2 | C14 | C13 | H9 | 23.5° | 60.0° |
| N2 | C14 | C13 | H10 | 143.7° | 60.0° |
| N2 | C14 | H11 | H12 | 121.6° | 119.9° |
| C14 | N2 | C15 | H13 | 55.9° | 176.0° |
| C14 | N2 | C15 | H14 | 175.9° | 56.0° |
| C14 | N2 | C15 | H15 | 64.1° | 64.0° |
| C14 | N2 | C16 | H16 | 59.0° | 60.0° |
| C14 | N2 | C16 | H17 | 61.0° | 60.0° |
| C14 | N2 | C16 | H18 | 179.0° | 180.0° |
| C14 | C13 | C12 | H9 | 119.9° | 120.0° |
| C14 | C13 | C12 | H10 | 119.9° | 120.0° |
| C14 | C13 | C12 | N1 | 113.8° | 180.0° |
| C14 | C13 | C12 | H7 | 5.8° | 60.0° |
| C14 | C13 | C12 | H8 | 126.6° | 60.0° |
| C14 | C13 | H9 | H10 | 120.3° | 120.0° |
| C13 | C14 | H11 | H12 | 121.7° | 120.1° |
| C13 | C12 | N1 | H7 | 119.6° | 120.0° |
| C13 | C12 | N1 | H8 | 119.6° | 120.0° |
| C13 | C12 | N1 | C4 | 73.1° | 90.1° |
| C13 | C12 | N1 | C1 | 97.0° | 90.1° |
| C13 | C12 | H7 | H8 | 121.1° | 120.0° |
| C12 | C13 | H9 | H10 | 120.3° | 120.0° |
| C12 | C13 | C14 | H11 | 144.2° | 60.1° |
| C12 | C13 | C14 | H12 | 23.0° | 60.0° |
| C12 | N1 | C4 | C11 | 57.5° | 24.2° |
| C12 | N1 | C4 | C1 | 170.8° | 179.7° |
| C12 | N1 | C4 | C3 | 121.9° | 155.8° |
| C12 | N1 | C1 | C2 | 121.0° | 155.6° |
| C12 | N1 | C1 | C17 | 59.4° | 24.2° |
| N1 | C12 | H7 | H8 | 121.2° | 120.0° |
| N1 | C12 | C13 | H9 | 126.3° | 60.0° |
| N1 | C12 | C13 | H10 | 6.1° | 60.0° |
| C10 | C11 | C4 | H21 | 180.0° | 180.0° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C10 | C11 | C4 | N1 | 179.8° | 179.9° |
| C10 | C11 | C4 | C3 | 0.9° | 0.1° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C11 | C10 | C9 | H5 | 179.8° | 180.0° |
| C4 | C11 | C10 | C9 | 0.7° | 0.0° |
| C11 | C4 | N1 | C3 | 179.3° | 179.9° |
| C11 | C4 | N1 | C1 | 131.8° | 156.0° |
| C11 | C4 | C3 | C8 | 0.6° | 0.1° |
| C11 | C4 | C3 | S1 | 179.5° | 179.8° |
| C4 | C11 | C10 | H6 | 179.3° | 179.9° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | C3 | 0.0° | 0.1° |
| C10 | C9 | C8 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | H21 | 179.3° | 180.0° |
| N1 | C4 | C3 | C8 | 179.9° | 179.9° |
| N1 | C4 | C3 | S1 | 1.1° | 0.2° |
| C4 | N1 | C1 | C2 | 48.8° | 24.1° |
| C4 | N1 | C1 | C17 | 130.8° | 156.0° |
| C4 | N1 | C12 | H7 | 46.5° | 29.9° |
| C4 | N1 | C12 | H8 | 167.2° | 149.9° |
| N1 | C4 | C11 | H21 | 0.2° | 0.1° |
| C1 | N1 | C4 | C3 | 48.9° | 23.9° |
| N1 | C1 | C2 | S1 | 0.4° | 0.5° |
| N1 | C1 | C2 | C17 | 179.6° | 179.9° |
| N1 | C1 | C2 | C7 | 179.5° | 179.8° |
| N1 | C1 | C17 | C5 | 179.3° | 179.8° |
| C1 | N1 | C12 | H7 | 143.4° | 149.8° |
| C1 | N1 | C12 | H8 | 22.6° | 29.9° |
| N1 | C1 | C17 | H20 | 0.7° | 0.2° |
| C4 | C3 | C8 | C9 | 0.2° | 0.0° |
| C4 | C3 | C8 | S1 | 178.9° | 179.9° |
| C4 | C3 | S1 | C2 | 34.7° | 17.3° |
| C4 | C3 | C8 | H4 | 179.8° | 180.0° |
| C3 | C4 | C11 | H21 | 179.1° | 179.9° |
| C9 | C8 | C3 | H4 | 180.0° | 180.0° |
| C9 | C8 | C3 | S1 | 179.0° | 179.9° |
| C8 | C9 | C10 | H6 | 179.8° | 179.8° |
| C8 | C3 | S1 | C2 | 144.2° | 162.6° |
| C3 | C8 | C9 | H5 | 180.0° | 180.0° |
| C3 | S1 | C2 | C1 | 34.8° | 17.1° |
| C3 | S1 | C2 | C7 | 145.0° | 162.5° |
| S1 | C3 | C8 | H4 | 0.9° | 0.2° |
| S1 | C2 | C1 | C7 | 179.8° | 179.6° |
| S1 | C2 | C1 | C17 | 179.9° | 179.6° |
| S1 | C2 | C7 | C6 | 179.8° | 179.7° |
| S1 | C2 | C7 | H3 | 0.2° | 0.4° |
| C2 | C1 | C17 | C5 | 0.2° | 0.1° |
| C1 | C2 | C7 | C6 | 0.4° | 0.0° |
| C1 | C2 | C7 | H3 | 179.6° | 180.0° |
| C2 | C1 | C17 | H20 | 179.8° | 179.9° |
| C17 | C1 | C2 | C7 | 0.1° | 0.1° |
| C1 | C17 | C5 | H20 | 180.0° | 180.0° |
| C1 | C17 | C5 | C6 | 0.7° | 0.0° |
| C1 | C17 | C5 | BR1 | 124.1° | 179.9° |
| C2 | C7 | C6 | H3 | 180.0° | 179.9° |
| C2 | C7 | C6 | C5 | 0.9° | 0.1° |
| C2 | C7 | C6 | H2 | 179.1° | 179.9° |
| C17 | C5 | C6 | C7 | 1.1° | 0.1° |
| C17 | C5 | C6 | BR1 | 118.7° | 179.9° |
| C17 | C5 | C6 | H2 | 178.9° | 179.9° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | BR1 | 117.6° | 180.0° |
| C5 | C6 | C7 | H3 | 179.1° | 180.0° |
| C6 | C5 | C17 | H20 | 179.3° | 180.0° |
| H2 | C6 | C7 | H3 | 0.9° | 0.0° |
| H2 | C6 | C5 | BR1 | 62.4° | 0.0° |
| H4 | C8 | C9 | H5 | 0.0° | 0.0° |
| H5 | C9 | C10 | H6 | 0.2° | 0.1° |
| H6 | C10 | C11 | H21 | 0.7° | 0.1° |
| H7 | C12 | C13 | H9 | 114.1° | 180.0° |
| H7 | C12 | C13 | H10 | 125.7° | 60.0° |
| H8 | C12 | C13 | H9 | 6.7° | 60.0° |
| H8 | C12 | C13 | H10 | 113.5° | 180.0° |
| H9 | C13 | C14 | H11 | 95.9° | 180.0° |
| H9 | C13 | C14 | H12 | 142.9° | 59.9° |
| H10 | C13 | C14 | H11 | 24.3° | 59.9° |
| H10 | C13 | C14 | H12 | 96.9° | 180.0° |
| H13 | C15 | H14 | H15 | 120.0° | 120.0° |
| H16 | C16 | H17 | H18 | 120.0° | 119.9° |
| H20 | C17 | C5 | BR1 | 55.9° | 0.1° |
