XY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C5 | sing | 1.40Å | 1.42Å | |
| N2 | C4 | sing | 1.35Å | 1.47Å | |
| C6 | C5 | doub | 1.39Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.34Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.30Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| N1 | C4 | sing | 1.35Å | 1.41Å | |
| N1 | C2 | sing | 1.46Å | 1.42Å | |
| C4 | O1 | doub | 1.22Å | 1.19Å | |
| C10 | C9 | doub | 1.38Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N2 | C4 | 118.5° | 120.1° |
| N2 | C5 | C6 | 121.1° | 120.1° |
| N2 | C5 | C10 | 121.4° | 120.1° |
| C5 | N2 | H14 | 120.8° | 120.0° |
| N2 | C4 | N1 | 124.2° | 120.0° |
| N2 | C4 | O1 | 122.8° | 119.9° |
| C4 | N2 | H14 | 120.8° | 119.9° |
| C5 | C6 | C7 | 122.1° | 119.9° |
| C6 | C5 | C10 | 117.3° | 119.9° |
| C5 | C6 | H2 | 119.0° | 120.0° |
| C6 | C7 | C8 | 118.0° | 120.1° |
| C7 | C6 | H2 | 119.0° | 120.0° |
| C6 | C7 | H3 | 121.0° | 120.0° |
| C5 | C10 | C9 | 124.5° | 119.9° |
| C5 | C10 | H5 | 117.7° | 120.0° |
| C7 | C8 | C9 | 120.9° | 120.1° |
| C8 | C7 | H3 | 121.0° | 119.9° |
| C7 | C8 | H4 | 119.6° | 120.0° |
| C4 | N1 | C2 | 121.7° | 120.0° |
| N1 | C4 | O1 | 112.9° | 120.0° |
| C4 | N1 | H1 | 119.2° | 120.0° |
| N1 | C2 | C3 | 102.9° | 109.5° |
| N1 | C2 | C1 | 109.5° | 109.5° |
| C2 | N1 | H1 | 119.1° | 120.0° |
| N1 | C2 | H9 | 111.5° | 109.5° |
| C10 | C9 | C8 | 117.2° | 120.1° |
| C9 | C10 | H5 | 117.7° | 120.0° |
| C10 | C9 | H13 | 121.4° | 120.0° |
| C9 | C8 | H4 | 119.6° | 119.9° |
| C8 | C9 | H13 | 121.4° | 119.9° |
| C3 | C2 | C1 | 112.3° | 109.5° |
| C3 | C2 | H9 | 110.3° | 109.5° |
| C2 | C3 | H10 | 109.5° | 109.4° |
| C2 | C3 | H11 | 109.5° | 109.5° |
| C2 | C3 | H12 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C1 | C2 | H9 | 110.1° | 109.4° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
| H10 | C3 | H12 | 109.4° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N2 | C4 | H14 | 180.0° | 180.0° |
| N2 | C5 | C6 | C10 | 175.1° | 179.8° |
| N2 | C5 | C6 | C7 | 177.7° | 179.7° |
| C5 | N2 | C4 | N1 | 177.3° | 174.7° |
| C5 | N2 | C4 | O1 | 2.1° | 5.3° |
| N2 | C5 | C10 | C9 | 177.6° | 179.8° |
| N2 | C5 | C6 | H2 | 2.3° | 0.2° |
| N2 | C5 | C10 | H5 | 2.4° | 0.3° |
| C4 | N2 | C5 | C6 | 143.4° | 146.9° |
| C4 | N2 | C5 | C10 | 31.4° | 33.3° |
| N2 | C4 | N1 | O1 | 179.4° | 179.9° |
| N2 | C4 | N1 | C2 | 179.3° | 180.0° |
| N2 | C4 | N1 | H1 | 0.8° | 0.2° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.2° | 0.0° |
| C6 | C5 | C10 | C9 | 2.5° | 0.0° |
| C5 | C6 | C7 | H3 | 178.8° | 179.9° |
| C6 | C5 | C10 | H5 | 177.4° | 180.0° |
| C6 | C5 | N2 | H14 | 36.5° | 33.1° |
| C7 | C6 | C5 | C10 | 2.7° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.5° | 0.1° |
| C6 | C7 | C8 | H4 | 179.4° | 180.0° |
| C5 | C10 | C9 | H5 | 180.0° | 179.9° |
| C5 | C10 | C9 | C8 | 0.9° | 0.1° |
| C10 | C5 | C6 | H2 | 177.3° | 180.0° |
| C5 | C10 | C9 | H13 | 179.1° | 180.0° |
| C10 | C5 | N2 | H14 | 148.6° | 146.7° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | H2 | 178.8° | 180.0° |
| C7 | C8 | C9 | H13 | 179.3° | 179.9° |
| C4 | N1 | C2 | H1 | 180.0° | 179.7° |
| C4 | N1 | C2 | C3 | 63.1° | 85.0° |
| C4 | N1 | C2 | C1 | 56.5° | 155.0° |
| C4 | N1 | C2 | H9 | 178.6° | 35.0° |
| N1 | C4 | N2 | H14 | 2.7° | 5.4° |
| C2 | N1 | C4 | O1 | 1.3° | 0.0° |
| N1 | C2 | C3 | C1 | 117.7° | 120.0° |
| N1 | C2 | C3 | H9 | 119.1° | 120.0° |
| N1 | C2 | C1 | H9 | 122.9° | 120.0° |
| N1 | C2 | C1 | H6 | 180.0° | 60.0° |
| N1 | C2 | C1 | H7 | 60.0° | 180.0° |
| N1 | C2 | C1 | H8 | 60.0° | 60.0° |
| N1 | C2 | C3 | H10 | 180.0° | 60.0° |
| N1 | C2 | C3 | H11 | 60.0° | 60.0° |
| N1 | C2 | C3 | H12 | 60.0° | 180.0° |
| O1 | C4 | N1 | H1 | 178.6° | 179.7° |
| O1 | C4 | N2 | H14 | 178.0° | 174.7° |
| C10 | C9 | C8 | H13 | 180.0° | 179.9° |
| C10 | C9 | C8 | H4 | 179.3° | 180.0° |
| C9 | C8 | C7 | H3 | 179.4° | 180.0° |
| C8 | C9 | C10 | H5 | 179.1° | 180.0° |
| C3 | C2 | C1 | H9 | 123.4° | 120.0° |
| C3 | C2 | N1 | H1 | 116.9° | 95.3° |
| C3 | C2 | C1 | H6 | 66.3° | 60.0° |
| C3 | C2 | C1 | H7 | 173.7° | 60.0° |
| C3 | C2 | C1 | H8 | 53.7° | 180.0° |
| C2 | C3 | H10 | H11 | 120.0° | 120.0° |
| C2 | C3 | H10 | H12 | 120.0° | 120.0° |
| C2 | C3 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | N1 | H1 | 123.4° | 24.7° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | C3 | H10 | 62.3° | 60.0° |
| C1 | C2 | C3 | H11 | 57.7° | 180.0° |
| C1 | C2 | C3 | H12 | 177.7° | 60.0° |
| H1 | N1 | C2 | H9 | 1.3° | 144.7° |
| H2 | C6 | C7 | H3 | 1.2° | 0.1° |
| H3 | C7 | C8 | H4 | 0.6° | 0.1° |
| H4 | C8 | C9 | H13 | 0.7° | 0.0° |
| H5 | C10 | C9 | H13 | 0.9° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H6 | C1 | C2 | H9 | 57.0° | 180.0° |
| H7 | C1 | C2 | H9 | 62.9° | 60.0° |
| H8 | C1 | C2 | H9 | 177.1° | 60.0° |
| H9 | C2 | C3 | H10 | 60.9° | 180.0° |
| H9 | C2 | C3 | H11 | 179.1° | 60.0° |
| H9 | C2 | C3 | H12 | 59.1° | 60.0° |
| H10 | C3 | H11 | H12 | 120.0° | 120.1° |
