D5Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C7 | doub | 1.22Å | 1.22Å | |
| N2 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C3 | N | sing | 1.47Å | 1.47Å | |
| C7 | N | sing | 1.34Å | 1.38Å | |
| C7 | N1 | sing | 1.35Å | 1.38Å | |
| N | C4 | sing | 1.37Å | 1.37Å | |
| N1 | C6 | sing | 1.35Å | 1.38Å | |
| C1 | O1 | doub | 1.21Å | 1.20Å | |
| C1 | O | sing | 1.34Å | 1.33Å | |
| O | C | sing | 1.45Å | 1.45Å | |
| C4 | C5 | doub | 1.35Å | 1.34Å | |
| C6 | C5 | sing | 1.42Å | 1.44Å | |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C5 | BR | sing | 1.89Å | 1.89Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 1.01Å | 1.00Å | |
| N2 | H4 | sing | 1.01Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C7 | N | 122.9° | 119.6° |
| O3 | C7 | N1 | 122.1° | 119.5° |
| N2 | C2 | C3 | 110.4° | 109.4° |
| N2 | C2 | C1 | 108.1° | 109.5° |
| C2 | N2 | H3 | 109.5° | 111.0° |
| C2 | N2 | H4 | 109.5° | 111.0° |
| N2 | C2 | H8 | 109.3° | 109.5° |
| C3 | C2 | C1 | 111.7° | 109.5° |
| C2 | C3 | N | 114.2° | 109.5° |
| C2 | C3 | H6 | 108.2° | 109.5° |
| C2 | C3 | H7 | 108.3° | 109.5° |
| C3 | C2 | H8 | 108.3° | 109.4° |
| C2 | C1 | O1 | 124.3° | 120.0° |
| C2 | C1 | O | 110.9° | 120.0° |
| C1 | C2 | H8 | 108.9° | 109.5° |
| C3 | N | C7 | 117.1° | 119.7° |
| C3 | N | C4 | 121.4° | 119.7° |
| N | C3 | H6 | 108.3° | 109.5° |
| N | C3 | H7 | 108.3° | 109.5° |
| N | C7 | N1 | 115.0° | 120.9° |
| C7 | N | C4 | 121.4° | 120.6° |
| C7 | N1 | C6 | 127.7° | 120.3° |
| C7 | N1 | H2 | 116.1° | 119.9° |
| N | C4 | C5 | 122.0° | 119.7° |
| N | C4 | H1 | 119.0° | 120.2° |
| N1 | C6 | C5 | 113.0° | 119.4° |
| N1 | C6 | O2 | 120.7° | 120.4° |
| C6 | N1 | H2 | 116.2° | 119.8° |
| O1 | C1 | O | 124.9° | 120.0° |
| C1 | O | C | 115.9° | 117.0° |
| O | C | H9 | 109.5° | 109.5° |
| O | C | H10 | 109.5° | 109.5° |
| O | C | H11 | 109.5° | 109.5° |
| C4 | C5 | C6 | 120.9° | 119.1° |
| C4 | C5 | BR | 120.9° | 120.4° |
| C5 | C4 | H1 | 119.0° | 120.2° |
| C5 | C6 | O2 | 126.3° | 120.3° |
| C6 | C5 | BR | 118.2° | 120.5° |
| H3 | N2 | H4 | 109.4° | 111.0° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C7 | N | C3 | 2.1° | 0.1° |
| O3 | C7 | N | N1 | 178.9° | 179.5° |
| O3 | C7 | N | C4 | 179.0° | 180.0° |
| O3 | C7 | N1 | C6 | 178.3° | 179.7° |
| O3 | C7 | N1 | H2 | 1.7° | 0.3° |
| N2 | C2 | C3 | C1 | 120.3° | 120.0° |
| N2 | C2 | C3 | H8 | 119.7° | 119.9° |
| N2 | C2 | C1 | H8 | 118.7° | 120.0° |
| N2 | C2 | C3 | N | 61.0° | 55.0° |
| N2 | C2 | C1 | O1 | 9.5° | 20.0° |
| N2 | C2 | C1 | O | 169.6° | 160.0° |
| C2 | N2 | H3 | H4 | 120.0° | 123.9° |
| N2 | C2 | C3 | H6 | 178.3° | 175.0° |
| N2 | C2 | C3 | H7 | 59.7° | 65.1° |
| C3 | C2 | C1 | H8 | 119.6° | 120.0° |
| C2 | C3 | N | H6 | 120.7° | 120.0° |
| C2 | C3 | N | H7 | 120.7° | 120.0° |
| C2 | C3 | N | C7 | 95.8° | 90.0° |
| C2 | C3 | N | C4 | 87.3° | 89.9° |
| C3 | C2 | C1 | O1 | 131.1° | 100.0° |
| C3 | C2 | C1 | O | 47.9° | 80.0° |
| C3 | C2 | N2 | H3 | 180.0° | 176.0° |
| C3 | C2 | N2 | H4 | 60.0° | 60.0° |
| C2 | C3 | H6 | H7 | 117.8° | 119.9° |
| C1 | C2 | C3 | N | 59.3° | 175.0° |
| C2 | C1 | O1 | O | 178.9° | 179.9° |
| C2 | C1 | O | C | 175.5° | 180.0° |
| C1 | C2 | N2 | H3 | 57.5° | 64.0° |
| C1 | C2 | N2 | H4 | 62.5° | 60.0° |
| C1 | C2 | C3 | H6 | 61.4° | 65.0° |
| C1 | C2 | C3 | H7 | 180.0° | 54.9° |
| C3 | N | C7 | C4 | 176.9° | 179.9° |
| C3 | N | C7 | N1 | 176.8° | 179.4° |
| C3 | N | C4 | C5 | 175.9° | 179.4° |
| C3 | N | C4 | H1 | 4.1° | 0.3° |
| N | C3 | H6 | H7 | 117.9° | 120.0° |
| N | C3 | C2 | H8 | 179.3° | 65.0° |
| N | C7 | N1 | C6 | 0.5° | 0.3° |
| C7 | N | C4 | C5 | 0.9° | 0.5° |
| C7 | N | C4 | H1 | 179.1° | 179.8° |
| N | C7 | N1 | H2 | 179.5° | 179.8° |
| C7 | N | C3 | H6 | 143.5° | 150.0° |
| C7 | N | C3 | H7 | 24.9° | 30.1° |
| N1 | C7 | N | C4 | 0.1° | 0.5° |
| C7 | N1 | C6 | H2 | 180.0° | 179.9° |
| C7 | N1 | C6 | C5 | 0.4° | 0.0° |
| C7 | N1 | C6 | O2 | 179.5° | 179.9° |
| N | C4 | C5 | H1 | 180.0° | 179.7° |
| N | C4 | C5 | C6 | 1.0° | 0.2° |
| N | C4 | C5 | BR | 178.1° | 179.8° |
| C4 | N | C3 | H6 | 33.4° | 30.1° |
| C4 | N | C3 | H7 | 152.0° | 150.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.0° |
| N1 | C6 | C5 | O2 | 179.9° | 179.9° |
| N1 | C6 | C5 | BR | 178.7° | 179.9° |
| O1 | C1 | O | C | 3.5° | 0.0° |
| O1 | C1 | C2 | H8 | 109.2° | 140.0° |
| O | C1 | C2 | H8 | 71.7° | 39.9° |
| C1 | O | C | H9 | 180.0° | 60.0° |
| C1 | O | C | H10 | 60.0° | 60.1° |
| C1 | O | C | H11 | 60.0° | 180.0° |
| O | C | H9 | H10 | 120.0° | 120.0° |
| O | C | H9 | H11 | 120.0° | 120.0° |
| O | C | H10 | H11 | 120.0° | 120.0° |
| C4 | C5 | C6 | BR | 179.1° | 179.9° |
| C4 | C5 | C6 | O2 | 179.7° | 179.9° |
| C6 | C5 | C4 | H1 | 179.0° | 180.0° |
| C5 | C6 | N1 | H2 | 179.6° | 180.0° |
| O2 | C6 | C5 | BR | 1.2° | 0.0° |
| O2 | C6 | N1 | H2 | 0.5° | 0.0° |
| BR | C5 | C4 | H1 | 1.9° | 0.1° |
| H3 | N2 | C2 | H8 | 60.9° | 56.1° |
| H4 | N2 | C2 | H8 | 179.1° | 179.9° |
| H6 | C3 | C2 | H8 | 58.6° | 55.1° |
| H7 | C3 | C2 | H8 | 60.0° | 175.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
