YXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.40Å | 1.46Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| N7 | N8 | sing | 1.40Å | 1.32Å | Aromatic |
| N7 | C5 | doub | 1.31Å | 1.36Å | Aromatic |
| C9 | N8 | sing | 1.40Å | 1.44Å | |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| N8 | C3 | sing | 1.35Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C12 | 119.3° | 120.0° |
| C14 | C15 | C9 | 122.0° | 120.0° |
| C14 | C15 | H1 | 119.0° | 120.0° |
| C15 | C14 | H2 | 120.4° | 120.0° |
| C14 | C12 | N13 | 119.1° | 120.1° |
| C14 | C12 | C11 | 118.0° | 120.0° |
| C12 | C14 | H2 | 120.4° | 120.0° |
| C15 | C9 | N8 | 122.1° | 120.0° |
| C15 | C9 | C10 | 118.7° | 120.0° |
| C9 | C15 | H1 | 119.0° | 120.0° |
| N13 | C12 | C11 | 122.9° | 120.0° |
| C12 | N13 | H14 | 109.5° | 120.0° |
| C12 | N13 | H15 | 109.5° | 120.0° |
| C12 | C11 | C10 | 122.1° | 120.0° |
| C12 | C11 | H3 | 118.9° | 120.0° |
| N8 | N7 | C5 | 105.5° | 108.3° |
| N7 | N8 | C9 | 117.7° | 126.1° |
| N7 | N8 | C3 | 114.1° | 107.9° |
| N7 | C5 | C6 | 125.8° | 125.9° |
| N7 | C5 | C4 | 108.3° | 108.2° |
| N8 | C9 | C10 | 119.1° | 120.0° |
| C9 | N8 | C3 | 128.1° | 126.1° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H4 | 120.1° | 120.0° |
| N8 | C3 | C4 | 103.6° | 107.7° |
| N8 | C3 | C2 | 123.5° | 126.1° |
| C6 | C5 | C4 | 125.7° | 125.9° |
| C5 | C6 | H6 | 109.5° | 109.4° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.4° | 109.5° |
| C5 | C4 | C3 | 108.4° | 107.9° |
| C5 | C4 | H5 | 125.8° | 126.0° |
| C10 | C11 | H3 | 119.0° | 120.0° |
| C11 | C10 | H4 | 120.1° | 120.0° |
| C4 | C3 | C2 | 132.9° | 126.2° |
| C3 | C4 | H5 | 125.8° | 126.0° |
| C3 | C2 | C1 | 110.4° | 109.5° |
| C3 | C2 | H9 | 109.3° | 109.5° |
| C3 | C2 | H10 | 109.2° | 109.5° |
| C1 | C2 | H9 | 109.2° | 109.4° |
| C1 | C2 | H10 | 109.2° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.4° | 109.4° |
| H6 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| H14 | N13 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C12 | H2 | 180.0° | 180.0° |
| C14 | C15 | C9 | H1 | 180.0° | 179.8° |
| C15 | C14 | C12 | N13 | 178.7° | 179.7° |
| C15 | C14 | C12 | C11 | 1.1° | 0.0° |
| C14 | C15 | C9 | N8 | 176.2° | 179.7° |
| C14 | C15 | C9 | C10 | 0.1° | 0.2° |
| C12 | C14 | C15 | C9 | 0.6° | 0.0° |
| C14 | C12 | N13 | C11 | 177.5° | 179.8° |
| C14 | C12 | C11 | C10 | 1.1° | 0.2° |
| C12 | C14 | C15 | H1 | 179.3° | 179.7° |
| C14 | C12 | C11 | H3 | 178.9° | 180.0° |
| C14 | C12 | N13 | H14 | 180.0° | 179.7° |
| C14 | C12 | N13 | H15 | 60.0° | 0.2° |
| C15 | C9 | N8 | N7 | 57.3° | 137.0° |
| C15 | C9 | N8 | C10 | 176.2° | 179.9° |
| C15 | C9 | N8 | C3 | 125.5° | 43.0° |
| C15 | C9 | C10 | C11 | 0.0° | 0.4° |
| C9 | C15 | C14 | H2 | 179.4° | 179.9° |
| C15 | C9 | C10 | H4 | 180.0° | 179.9° |
| N13 | C12 | C11 | C10 | 178.6° | 180.0° |
| N13 | C12 | C14 | H2 | 1.3° | 0.3° |
| N13 | C12 | C11 | H3 | 1.4° | 0.2° |
| C12 | N13 | H14 | H15 | 120.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.5° | 0.4° |
| C12 | C11 | C10 | H3 | 180.0° | 179.8° |
| C11 | C12 | C14 | H2 | 178.9° | 179.9° |
| C12 | C11 | C10 | H4 | 179.5° | 179.9° |
| C11 | C12 | N13 | H14 | 2.5° | 0.1° |
| C11 | C12 | N13 | H15 | 117.5° | 180.0° |
| N7 | N8 | C9 | C3 | 177.2° | 180.0° |
| N7 | N8 | C9 | C10 | 118.9° | 42.9° |
| N8 | N7 | C5 | C6 | 178.2° | 179.9° |
| N8 | N7 | C5 | C4 | 1.5° | 0.2° |
| N7 | N8 | C3 | C4 | 0.7° | 0.1° |
| N7 | N8 | C3 | C2 | 179.8° | 179.8° |
| C5 | N7 | N8 | C9 | 176.2° | 180.0° |
| C5 | N7 | N8 | C3 | 1.4° | 0.0° |
| N7 | C5 | C6 | C4 | 176.2° | 180.0° |
| N7 | C5 | C4 | C3 | 1.1° | 0.2° |
| N7 | C5 | C4 | H5 | 178.8° | 180.0° |
| N7 | C5 | C6 | H6 | 0.0° | 90.0° |
| N7 | C5 | C6 | H7 | 120.0° | 30.0° |
| N7 | C5 | C6 | H8 | 120.0° | 150.0° |
| N8 | C9 | C10 | C11 | 176.4° | 179.5° |
| C9 | N8 | C3 | C4 | 176.6° | 179.9° |
| C9 | N8 | C3 | C2 | 2.9° | 0.2° |
| N8 | C9 | C15 | H1 | 3.8° | 0.1° |
| N8 | C9 | C10 | H4 | 3.6° | 0.1° |
| C10 | C9 | N8 | C3 | 58.3° | 137.1° |
| C9 | C10 | C11 | H4 | 180.0° | 179.6° |
| C10 | C9 | C15 | H1 | 179.9° | 180.0° |
| C9 | C10 | C11 | H3 | 179.5° | 179.7° |
| N8 | C3 | C4 | C5 | 0.3° | 0.2° |
| N8 | C3 | C4 | C2 | 179.5° | 179.9° |
| N8 | C3 | C2 | C1 | 161.4° | 98.8° |
| N8 | C3 | C4 | H5 | 179.7° | 180.0° |
| N8 | C3 | C2 | H9 | 78.5° | 21.2° |
| N8 | C3 | C2 | H10 | 41.3° | 141.2° |
| C6 | C5 | C4 | C3 | 177.9° | 179.8° |
| C6 | C5 | C4 | H5 | 2.1° | 0.0° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| C5 | C6 | H6 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | H8 | 120.0° | 120.1° |
| C5 | C4 | C3 | H5 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 179.1° | 179.7° |
| C4 | C5 | C6 | H6 | 176.2° | 90.0° |
| C4 | C5 | C6 | H7 | 63.8° | 150.0° |
| C4 | C5 | C6 | H8 | 56.1° | 29.9° |
| C4 | C3 | C2 | C1 | 19.2° | 81.3° |
| C4 | C3 | C2 | H9 | 100.9° | 158.8° |
| C4 | C3 | C2 | H10 | 139.4° | 38.7° |
| C3 | C2 | C1 | H9 | 120.1° | 120.1° |
| C3 | C2 | C1 | H10 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 0.9° | 0.0° |
| C3 | C2 | H9 | H10 | 119.6° | 120.1° |
| C3 | C2 | C1 | H11 | 180.0° | 173.8° |
| C3 | C2 | C1 | H12 | 60.0° | 66.2° |
| C3 | C2 | C1 | H13 | 60.0° | 53.8° |
| C1 | C2 | H9 | H10 | 119.6° | 119.9° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| H1 | C15 | C14 | H2 | 0.7° | 0.3° |
| H3 | C11 | C10 | H4 | 0.5° | 0.1° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
| H9 | C2 | C1 | H11 | 59.9° | 53.7° |
| H9 | C2 | C1 | H12 | 179.8° | 173.7° |
| H9 | C2 | C1 | H13 | 60.2° | 66.3° |
| H10 | C2 | C1 | H11 | 59.8° | 66.3° |
| H10 | C2 | C1 | H12 | 60.1° | 53.7° |
| H10 | C2 | C1 | H13 | 179.9° | 173.7° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
