YX2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| O04 | C03 | doub | 1.21Å | 1.19Å | |
| C14 | C09 | sing | 1.41Å | 1.38Å | Aromatic |
| C14 | C06 | sing | 1.47Å | 1.43Å | Aromatic |
| C09 | O08 | sing | 1.35Å | 1.38Å | Aromatic |
| C03 | N05 | sing | 1.35Å | 1.46Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C06 | N05 | sing | 1.39Å | 1.47Å | |
| C06 | C07 | doub | 1.37Å | 1.40Å | Aromatic |
| O08 | C07 | sing | 1.35Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C07 | C15 | sing | 1.46Å | 1.53Å | |
| C15 | O16 | doub | 1.22Å | 1.19Å | |
| C15 | N17 | sing | 1.35Å | 1.44Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| N05 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N17 | H11 | sing | 0.97Å | 1.00Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 119.8° | 120.4° |
| C12 | C11 | C10 | 119.6° | 120.8° |
| C12 | C11 | H9 | 120.2° | 119.6° |
| C11 | C12 | H10 | 120.1° | 119.9° |
| C12 | C13 | C14 | 120.9° | 119.7° |
| C12 | C13 | H2 | 119.5° | 120.2° |
| C13 | C12 | H10 | 120.1° | 119.7° |
| C11 | C10 | C09 | 120.4° | 119.8° |
| C11 | C10 | H1 | 119.8° | 120.1° |
| C10 | C11 | H9 | 120.3° | 119.6° |
| C13 | C14 | C09 | 118.3° | 120.1° |
| C13 | C14 | C06 | 134.4° | 134.1° |
| C14 | C13 | H2 | 119.6° | 120.1° |
| C10 | C09 | C14 | 120.7° | 119.2° |
| C10 | C09 | O08 | 130.8° | 133.1° |
| C09 | C10 | H1 | 119.8° | 120.0° |
| O04 | C03 | N05 | 124.2° | 119.9° |
| O04 | C03 | C02 | 118.0° | 120.0° |
| C09 | C14 | C06 | 107.2° | 105.8° |
| C14 | C09 | O08 | 108.4° | 107.8° |
| C14 | C06 | N05 | 131.9° | 127.0° |
| C14 | C06 | C07 | 106.1° | 105.9° |
| C09 | O08 | C07 | 109.1° | 111.0° |
| N05 | C03 | C02 | 117.8° | 120.0° |
| C03 | N05 | C06 | 131.8° | 120.1° |
| C03 | N05 | H8 | 114.1° | 120.0° |
| C03 | C02 | C01 | 112.4° | 109.5° |
| C03 | C02 | H6 | 108.7° | 109.5° |
| C03 | C02 | H7 | 108.7° | 109.5° |
| N05 | C06 | C07 | 122.1° | 127.1° |
| C06 | N05 | H8 | 114.1° | 119.9° |
| C06 | C07 | O08 | 109.1° | 109.5° |
| C06 | C07 | C15 | 126.9° | 125.2° |
| O08 | C07 | C15 | 123.8° | 125.3° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C01 | C02 | H6 | 108.7° | 109.5° |
| C01 | C02 | H7 | 108.7° | 109.4° |
| C07 | C15 | O16 | 122.4° | 120.0° |
| C07 | C15 | N17 | 117.4° | 120.0° |
| O16 | C15 | N17 | 120.2° | 120.0° |
| C15 | N17 | H11 | 120.0° | 120.0° |
| C15 | N17 | H12 | 120.0° | 120.0° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C02 | H7 | 109.5° | 109.5° |
| H11 | N17 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.6° | 0.2° |
| C12 | C11 | C10 | C09 | 4.8° | 0.0° |
| C12 | C11 | C10 | H1 | 175.2° | 179.7° |
| C11 | C12 | C13 | H2 | 177.4° | 179.7° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C12 | C13 | C14 | H2 | 180.0° | 179.5° |
| C12 | C13 | C14 | C09 | 2.3° | 0.5° |
| C12 | C13 | C14 | C06 | 179.4° | 180.0° |
| C13 | C12 | C11 | H9 | 179.0° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C14 | 5.2° | 0.3° |
| C11 | C10 | C09 | O08 | 177.6° | 179.8° |
| C10 | C11 | C12 | H10 | 179.0° | 180.0° |
| C13 | C14 | C09 | C10 | 1.6° | 0.5° |
| C13 | C14 | C09 | C06 | 178.7° | 179.7° |
| C13 | C14 | C09 | O08 | 179.4° | 179.5° |
| C13 | C14 | C06 | N05 | 1.7° | 0.1° |
| C13 | C14 | C06 | C07 | 177.5° | 180.0° |
| C14 | C13 | C12 | H10 | 177.4° | 179.7° |
| C10 | C09 | C14 | O08 | 177.8° | 180.0° |
| C10 | C09 | C14 | C06 | 177.2° | 179.8° |
| C10 | C09 | O08 | C07 | 175.4° | 179.2° |
| C09 | C10 | C11 | H9 | 175.2° | 180.0° |
| O04 | C03 | N05 | C02 | 179.4° | 180.0° |
| O04 | C03 | N05 | C06 | 1.7° | 4.5° |
| O04 | C03 | C02 | C01 | 106.6° | 0.0° |
| O04 | C03 | C02 | H6 | 132.9° | 120.0° |
| O04 | C03 | C02 | H7 | 13.8° | 120.0° |
| O04 | C03 | N05 | H8 | 178.3° | 175.4° |
| C09 | C14 | C06 | N05 | 179.8° | 179.5° |
| C09 | C14 | C06 | C07 | 1.0° | 0.4° |
| C14 | C09 | O08 | C07 | 2.1° | 0.8° |
| C14 | C09 | C10 | H1 | 174.8° | 180.0° |
| C09 | C14 | C13 | H2 | 177.7° | 180.0° |
| C06 | C14 | C09 | O08 | 0.6° | 0.2° |
| C14 | C06 | N05 | C03 | 18.2° | 31.9° |
| C14 | C06 | N05 | C07 | 179.1° | 179.9° |
| C14 | C06 | C07 | O08 | 2.3° | 0.9° |
| C14 | C06 | C07 | C15 | 177.4° | 179.9° |
| C06 | C14 | C13 | H2 | 0.6° | 0.5° |
| C14 | C06 | N05 | H8 | 161.7° | 148.0° |
| C09 | O08 | C07 | C06 | 2.7° | 1.1° |
| C09 | O08 | C07 | C15 | 178.0° | 179.9° |
| O08 | C09 | C10 | H1 | 2.4° | 0.0° |
| C03 | N05 | C06 | H8 | 180.0° | 179.9° |
| C03 | N05 | C06 | C07 | 160.9° | 148.0° |
| N05 | C03 | C02 | C01 | 72.8° | 180.0° |
| N05 | C03 | C02 | H6 | 47.6° | 60.0° |
| N05 | C03 | C02 | H7 | 166.7° | 60.0° |
| C02 | C03 | N05 | C06 | 177.8° | 175.5° |
| C03 | C02 | C01 | H6 | 120.4° | 120.0° |
| C03 | C02 | C01 | H7 | 120.4° | 120.0° |
| C03 | C02 | C01 | H3 | 180.0° | 60.0° |
| C03 | C02 | C01 | H4 | 60.0° | 180.0° |
| C03 | C02 | C01 | H5 | 60.0° | 60.0° |
| C03 | C02 | H6 | H7 | 118.7° | 120.0° |
| C02 | C03 | N05 | H8 | 2.2° | 4.6° |
| N05 | C06 | C07 | O08 | 178.4° | 179.0° |
| N05 | C06 | C07 | C15 | 3.3° | 0.0° |
| C06 | C07 | O08 | C15 | 175.3° | 179.0° |
| C06 | C07 | C15 | O16 | 6.1° | 5.7° |
| C06 | C07 | C15 | N17 | 172.6° | 174.3° |
| C07 | C06 | N05 | H8 | 19.2° | 32.0° |
| O08 | C07 | C15 | O16 | 179.5° | 173.2° |
| O08 | C07 | C15 | N17 | 1.8° | 6.8° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | H6 | H7 | 118.7° | 119.9° |
| C07 | C15 | O16 | N17 | 178.6° | 180.0° |
| C07 | C15 | N17 | H11 | 178.7° | 180.0° |
| C07 | C15 | N17 | H12 | 1.3° | 0.0° |
| O16 | C15 | N17 | H11 | 0.0° | 0.0° |
| O16 | C15 | N17 | H12 | 180.0° | 179.9° |
| C15 | N17 | H11 | H12 | 180.0° | 180.0° |
| H1 | C10 | C11 | H9 | 4.8° | 0.2° |
| H2 | C13 | C12 | H10 | 2.6° | 0.3° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | C02 | H6 | 59.6° | 180.0° |
| H3 | C01 | C02 | H7 | 59.6° | 60.0° |
| H4 | C01 | C02 | H6 | 179.6° | 60.0° |
| H4 | C01 | C02 | H7 | 60.4° | 59.9° |
| H5 | C01 | C02 | H6 | 60.4° | 60.0° |
| H5 | C01 | C02 | H7 | 179.6° | 180.0° |
| H9 | C11 | C12 | H10 | 1.0° | 0.0° |
