Y4Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | N3 | doub | 1.22Å | 1.41Å | |
| N17 | C | sing | 1.47Å | 1.48Å | |
| O3 | N3 | doub | 1.22Å | 1.43Å | |
| N3 | C7 | sing | 1.48Å | 1.50Å | |
| C | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C3 | doub | 1.39Å | 1.44Å | Aromatic |
| C6 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.36Å | |
| C4 | N2 | sing | 1.39Å | 1.38Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| N2 | C2 | sing | 1.35Å | 1.31Å | |
| C1 | C2 | sing | 1.49Å | 1.43Å | |
| C1 | O1 | doub | 1.21Å | 1.39Å | |
| C2 | O2 | doub | 1.21Å | 1.45Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| N17 | H7 | sing | 1.01Å | 1.00Å | |
| N17 | H8 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | N3 | O3 | 120.1° | 120.0° |
| O5 | N3 | C7 | 119.7° | 120.0° |
| N17 | C | C8 | 110.7° | 109.4° |
| N17 | C | H5 | 109.1° | 109.4° |
| N17 | C | H6 | 109.1° | 109.4° |
| C | N17 | H7 | 109.5° | 111.0° |
| C | N17 | H8 | 109.5° | 111.0° |
| O3 | N3 | C7 | 120.2° | 120.0° |
| N3 | C7 | C8 | 120.4° | 119.8° |
| N3 | C7 | C5 | 119.6° | 119.9° |
| C | C8 | C7 | 120.4° | 119.9° |
| C | C8 | C6 | 119.6° | 119.8° |
| C8 | C | H5 | 109.1° | 109.5° |
| C8 | C | H6 | 109.2° | 109.5° |
| C8 | C7 | C5 | 120.0° | 120.3° |
| C7 | C8 | C6 | 120.0° | 120.2° |
| C7 | C5 | C3 | 119.9° | 120.0° |
| C7 | C5 | H1 | 120.1° | 120.0° |
| C8 | C6 | C4 | 120.0° | 120.0° |
| C8 | C6 | H2 | 120.0° | 120.0° |
| C5 | C3 | C4 | 120.0° | 119.7° |
| C5 | C3 | N1 | 120.0° | 119.7° |
| C3 | C5 | H1 | 120.0° | 119.9° |
| C6 | C4 | C3 | 120.1° | 119.7° |
| C6 | C4 | N2 | 118.9° | 119.7° |
| C4 | C6 | H2 | 120.0° | 120.0° |
| C4 | C3 | N1 | 120.0° | 120.6° |
| C3 | C4 | N2 | 121.0° | 120.5° |
| C3 | N1 | C1 | 119.3° | 120.1° |
| C3 | N1 | H4 | 120.3° | 120.0° |
| C4 | N2 | C2 | 118.7° | 120.1° |
| C4 | N2 | H3 | 120.7° | 119.9° |
| N1 | C1 | C2 | 120.3° | 119.3° |
| N1 | C1 | O1 | 119.6° | 120.3° |
| C1 | N1 | H4 | 120.3° | 119.9° |
| N2 | C2 | C1 | 120.7° | 119.4° |
| N2 | C2 | O2 | 119.4° | 120.3° |
| C2 | N2 | H3 | 120.6° | 120.0° |
| C2 | C1 | O1 | 120.1° | 120.4° |
| C1 | C2 | O2 | 119.9° | 120.3° |
| H5 | C | H6 | 109.5° | 109.5° |
| H7 | N17 | H8 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | N3 | O3 | C7 | 179.9° | 179.9° |
| O5 | N3 | C7 | C8 | 84.5° | 0.0° |
| O5 | N3 | C7 | C5 | 95.5° | 178.0° |
| N17 | C | C8 | H5 | 120.2° | 120.0° |
| N17 | C | C8 | H6 | 120.2° | 119.9° |
| N17 | C | C8 | C7 | 59.8° | 81.4° |
| N17 | C | C8 | C6 | 120.2° | 100.0° |
| N17 | C | H5 | H6 | 119.4° | 120.0° |
| C | N17 | H7 | H8 | 120.0° | 124.0° |
| O3 | N3 | C7 | C8 | 95.6° | 180.0° |
| O3 | N3 | C7 | C5 | 84.4° | 2.1° |
| N3 | C7 | C8 | C | 0.0° | 1.4° |
| N3 | C7 | C8 | C5 | 180.0° | 178.0° |
| N3 | C7 | C8 | C6 | 179.9° | 180.0° |
| N3 | C7 | C5 | C3 | 180.0° | 179.3° |
| N3 | C7 | C5 | H1 | 0.0° | 0.7° |
| C | C8 | C7 | C6 | 179.9° | 178.6° |
| C | C8 | C7 | C5 | 180.0° | 179.3° |
| C | C8 | C6 | C4 | 179.9° | 180.0° |
| C | C8 | C6 | H2 | 0.1° | 0.0° |
| C8 | C | H5 | H6 | 119.5° | 120.1° |
| C8 | C | N17 | H7 | 180.0° | 180.0° |
| C8 | C | N17 | H8 | 60.0° | 56.0° |
| C8 | C7 | C5 | C3 | 0.0° | 1.3° |
| C7 | C8 | C6 | C4 | 0.1° | 1.4° |
| C8 | C7 | C5 | H1 | 180.0° | 178.6° |
| C7 | C8 | C6 | H2 | 179.9° | 178.6° |
| C7 | C8 | C | H5 | 60.4° | 158.7° |
| C7 | C8 | C | H6 | 179.9° | 38.6° |
| C5 | C7 | C8 | C6 | 0.1° | 2.1° |
| C7 | C5 | C3 | H1 | 180.0° | 180.0° |
| C7 | C5 | C3 | C4 | 0.0° | 0.0° |
| C7 | C5 | C3 | N1 | 180.0° | 179.4° |
| C8 | C6 | C4 | H2 | 180.0° | 180.0° |
| C8 | C6 | C4 | C3 | 0.1° | 0.0° |
| C8 | C6 | C4 | N2 | 179.9° | 179.3° |
| C6 | C8 | C | H5 | 119.7° | 19.9° |
| C6 | C8 | C | H6 | 0.0° | 140.0° |
| C5 | C3 | C4 | C6 | 0.0° | 0.7° |
| C5 | C3 | C4 | N1 | 180.0° | 179.3° |
| C5 | C3 | C4 | N2 | 180.0° | 180.0° |
| C5 | C3 | N1 | C1 | 180.0° | 179.8° |
| C5 | C3 | N1 | H4 | 0.0° | 0.7° |
| C6 | C4 | C3 | N2 | 180.0° | 179.3° |
| C6 | C4 | C3 | N1 | 180.0° | 180.0° |
| C6 | C4 | N2 | C2 | 180.0° | 179.7° |
| C6 | C4 | N2 | H3 | 0.1° | 0.3° |
| C4 | C3 | N1 | C1 | 0.0° | 0.5° |
| C3 | C4 | N2 | C2 | 0.0° | 0.4° |
| C4 | C3 | C5 | H1 | 179.9° | 180.0° |
| C3 | C4 | C6 | H2 | 179.9° | 180.0° |
| C3 | C4 | N2 | H3 | 180.0° | 179.5° |
| C4 | C3 | N1 | H4 | 180.0° | 180.0° |
| N1 | C3 | C4 | N2 | 0.0° | 0.7° |
| C3 | N1 | C1 | H4 | 180.0° | 179.5° |
| C3 | N1 | C1 | C2 | 0.0° | 0.0° |
| C3 | N1 | C1 | O1 | 180.0° | 179.7° |
| N1 | C3 | C5 | H1 | 0.1° | 0.7° |
| C4 | N2 | C2 | H3 | 180.0° | 179.9° |
| C4 | N2 | C2 | C1 | 0.0° | 0.0° |
| C4 | N2 | C2 | O2 | 180.0° | 180.0° |
| N2 | C4 | C6 | H2 | 0.1° | 0.7° |
| N1 | C1 | C2 | N2 | 0.0° | 0.2° |
| N1 | C1 | C2 | O1 | 180.0° | 179.7° |
| N1 | C1 | C2 | O2 | 180.0° | 179.8° |
| N2 | C2 | C1 | O2 | 180.0° | 180.0° |
| N2 | C2 | C1 | O1 | 180.0° | 180.0° |
| C1 | C2 | N2 | H3 | 180.0° | 180.0° |
| C2 | C1 | N1 | H4 | 180.0° | 179.5° |
| O1 | C1 | C2 | O2 | 0.0° | 0.0° |
| O1 | C1 | N1 | H4 | 0.0° | 0.2° |
| O2 | C2 | N2 | H3 | 0.1° | 0.0° |
| H5 | C | N17 | H7 | 59.8° | 60.0° |
| H5 | C | N17 | H8 | 60.2° | 176.0° |
| H6 | C | N17 | H7 | 59.8° | 60.0° |
| H6 | C | N17 | H8 | 179.8° | 63.9° |
