1BY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.39Å | 1.47Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.34Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C4 | C3 | sing | 1.40Å | 1.34Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.39Å | 1.46Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | N2 | sing | 1.35Å | 1.27Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | C3 | doub | 1.37Å | 1.45Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.32Å | |
| N1 | C2 | sing | 1.44Å | 1.47Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C2 | C1 | sing | 1.54Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | P1 | sing | 1.84Å | 1.83Å | |
| C1 | P2 | sing | 1.84Å | 1.82Å | |
| C1 | H1 | sing | 1.10Å | 1.10Å | |
| P1 | O1 | doub | 1.50Å | 1.50Å | |
| P1 | O3 | sing | 1.62Å | 1.49Å | |
| P1 | O2 | sing | 1.62Å | 1.48Å | |
| O2 | HO2 | sing | 0.98Å | 0.95Å | |
| O3 | HO3 | sing | 0.98Å | 0.95Å | |
| P2 | O6 | doub | 1.50Å | 1.50Å | |
| P2 | O5 | sing | 1.62Å | 1.50Å | |
| P2 | O4 | sing | 1.62Å | 1.49Å | |
| O4 | HO4 | sing | 0.98Å | 0.95Å | |
| O5 | HO5 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 119.6° | 119.8° |
| C4 | C5 | H5 | 120.2° | 120.1° |
| C5 | C4 | C3 | 121.0° | 119.0° |
| C5 | C4 | H4 | 119.5° | 120.3° |
| C6 | C5 | H5 | 120.2° | 120.2° |
| C5 | C6 | C7 | 118.4° | 118.0° |
| C5 | C6 | H6 | 120.8° | 121.0° |
| C3 | C4 | H4 | 119.5° | 120.8° |
| C4 | C3 | N2 | 116.8° | 121.8° |
| C4 | C3 | N1 | 117.6° | 118.3° |
| C7 | C6 | H6 | 120.8° | 121.0° |
| C6 | C7 | N2 | 120.8° | 124.0° |
| C6 | C7 | H7 | 119.6° | 120.9° |
| N2 | C7 | H7 | 119.6° | 115.2° |
| C7 | N2 | C3 | 123.4° | 117.5° |
| N2 | C3 | N1 | 125.5° | 119.9° |
| C3 | N1 | C2 | 118.9° | 123.8° |
| C3 | N1 | HN1 | 106.5° | 118.0° |
| C2 | N1 | HN1 | 106.4° | 118.2° |
| N1 | C2 | C1 | 110.4° | 110.9° |
| N1 | C2 | H21 | 109.1° | 108.9° |
| N1 | C2 | H22 | 108.9° | 108.9° |
| C1 | C2 | H21 | 109.2° | 110.0° |
| C1 | C2 | H22 | 109.0° | 110.3° |
| C2 | C1 | P1 | 111.2° | 110.7° |
| C2 | C1 | P2 | 112.2° | 110.8° |
| C2 | C1 | H1 | 108.7° | 105.7° |
| H21 | C2 | H22 | 110.2° | 107.7° |
| P1 | C1 | P2 | 115.5° | 122.3° |
| P1 | C1 | H1 | 104.7° | 102.8° |
| C1 | P1 | O1 | 106.8° | 114.6° |
| C1 | P1 | O3 | 112.4° | 103.2° |
| C1 | P1 | O2 | 110.7° | 103.8° |
| P2 | C1 | H1 | 103.7° | 102.7° |
| C1 | P2 | O6 | 110.1° | 114.5° |
| C1 | P2 | O5 | 109.3° | 103.2° |
| C1 | P2 | O4 | 111.7° | 103.8° |
| O1 | P1 | O3 | 106.5° | 115.1° |
| O1 | P1 | O2 | 110.1° | 115.3° |
| O3 | P1 | O2 | 110.2° | 103.3° |
| P1 | O3 | HO3 | 109.5° | 119.0° |
| P1 | O2 | HO2 | 109.5° | 119.0° |
| O6 | P2 | O5 | 109.0° | 115.0° |
| O6 | P2 | O4 | 107.6° | 115.4° |
| O5 | P2 | O4 | 109.2° | 103.4° |
| P2 | O5 | HO5 | 109.5° | 119.0° |
| P2 | O4 | HO4 | 109.5° | 118.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.6° | 0.1° |
| C4 | C5 | C6 | H6 | 178.4° | 180.0° |
| C5 | C4 | C3 | N2 | 0.9° | 0.0° |
| C5 | C4 | C3 | N1 | 177.3° | 180.0° |
| C6 | C5 | C4 | C3 | 2.0° | 0.0° |
| C6 | C5 | C4 | H4 | 178.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N2 | 0.2° | 0.1° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| H5 | C5 | C4 | C3 | 178.0° | 180.0° |
| H5 | C5 | C4 | H4 | 2.0° | 0.0° |
| H5 | C5 | C6 | C7 | 178.3° | 180.0° |
| H5 | C5 | C6 | H6 | 1.6° | 0.0° |
| C4 | C3 | N2 | C7 | 0.5° | 0.0° |
| C4 | C3 | N2 | N1 | 178.1° | 180.0° |
| C4 | C3 | N1 | C2 | 0.8° | 0.0° |
| C4 | C3 | N1 | HN1 | 119.2° | 179.9° |
| H4 | C4 | C3 | N2 | 179.1° | 180.0° |
| H4 | C4 | C3 | N1 | 2.7° | 0.0° |
| C6 | C7 | N2 | H7 | 180.0° | 180.0° |
| C6 | C7 | N2 | C3 | 0.9° | 0.0° |
| H6 | C6 | C7 | N2 | 179.8° | 180.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| C7 | N2 | C3 | N1 | 178.6° | 180.0° |
| H7 | C7 | N2 | C3 | 179.1° | 180.0° |
| N2 | C3 | N1 | C2 | 178.9° | 180.0° |
| N2 | C3 | N1 | HN1 | 58.9° | 0.1° |
| C3 | N1 | C2 | HN1 | 120.0° | 180.0° |
| C3 | N1 | C2 | C1 | 143.4° | 178.7° |
| C3 | N1 | C2 | H21 | 96.6° | 60.0° |
| C3 | N1 | C2 | H22 | 23.8° | 57.2° |
| N1 | C2 | C1 | H21 | 120.0° | 120.5° |
| N1 | C2 | C1 | H22 | 119.6° | 120.7° |
| N1 | C2 | H21 | H22 | 119.6° | 118.0° |
| N1 | C2 | C1 | P1 | 149.1° | 69.4° |
| N1 | C2 | C1 | P2 | 79.7° | 69.5° |
| N1 | C2 | C1 | H1 | 34.3° | 180.0° |
| HN1 | N1 | C2 | C1 | 96.6° | 1.3° |
| HN1 | N1 | C2 | H21 | 23.4° | 119.9° |
| HN1 | N1 | C2 | H22 | 143.8° | 122.9° |
| C1 | C2 | H21 | H22 | 119.6° | 120.3° |
| C2 | C1 | P1 | P2 | 129.4° | 133.4° |
| C2 | C1 | P1 | H1 | 117.3° | 112.4° |
| C2 | C1 | P2 | H1 | 117.1° | 112.4° |
| C2 | C1 | P1 | O1 | 56.2° | 60.1° |
| C2 | C1 | P1 | O3 | 172.6° | 65.8° |
| C2 | C1 | P1 | O2 | 63.6° | 173.3° |
| C2 | C1 | P2 | O6 | 169.7° | 60.0° |
| C2 | C1 | P2 | O5 | 70.7° | 65.8° |
| C2 | C1 | P2 | O4 | 50.2° | 173.4° |
| H21 | C2 | C1 | P1 | 29.2° | 51.1° |
| H21 | C2 | C1 | P2 | 160.3° | 169.9° |
| H21 | C2 | C1 | H1 | 85.7° | 59.4° |
| H22 | C2 | C1 | P1 | 91.3° | 169.8° |
| H22 | C2 | C1 | P2 | 39.9° | 51.2° |
| H22 | C2 | C1 | H1 | 153.9° | 59.3° |
| P1 | C1 | P2 | H1 | 114.0° | 114.2° |
| C1 | P1 | O1 | O3 | 120.3° | 119.4° |
| C1 | P1 | O1 | O2 | 120.2° | 120.4° |
| C1 | P1 | O3 | O2 | 124.0° | 107.9° |
| C1 | P1 | O2 | HO2 | 60.6° | 177.9° |
| C1 | P1 | O3 | HO3 | 119.0° | 177.5° |
| P1 | C1 | P2 | O6 | 40.7° | 73.4° |
| P1 | C1 | P2 | O5 | 160.4° | 160.9° |
| P1 | C1 | P2 | O4 | 78.7° | 53.3° |
| P2 | C1 | P1 | O1 | 174.4° | 73.4° |
| P2 | C1 | P1 | O3 | 58.0° | 160.8° |
| P2 | C1 | P1 | O2 | 65.7° | 53.2° |
| C1 | P2 | O6 | O5 | 119.8° | 119.3° |
| C1 | P2 | O6 | O4 | 121.9° | 120.4° |
| C1 | P2 | O5 | O4 | 122.4° | 107.9° |
| C1 | P2 | O4 | HO4 | 178.0° | 177.9° |
| C1 | P2 | O5 | HO5 | 178.9° | 177.4° |
| H1 | C1 | P1 | O1 | 61.1° | 172.5° |
| H1 | C1 | P1 | O3 | 55.4° | 46.6° |
| H1 | C1 | P1 | O2 | 179.1° | 60.9° |
| H1 | C1 | P2 | O6 | 73.2° | 172.4° |
| H1 | C1 | P2 | O5 | 46.4° | 46.6° |
| H1 | C1 | P2 | O4 | 167.3° | 60.9° |
| O1 | P1 | O3 | O2 | 119.4° | 126.6° |
| O1 | P1 | O2 | HO2 | 178.5° | 51.7° |
| O1 | P1 | O3 | HO3 | 2.4° | 51.9° |
| O3 | P1 | O2 | HO2 | 64.4° | 74.7° |
| O2 | P1 | O3 | HO3 | 117.0° | 74.6° |
| O6 | P2 | O5 | O4 | 117.3° | 126.7° |
| O6 | P2 | O4 | HO4 | 57.1° | 51.7° |
| O6 | P2 | O5 | HO5 | 60.8° | 52.0° |
| O5 | P2 | O4 | HO4 | 61.1° | 74.7° |
| O4 | P2 | O5 | HO5 | 56.5° | 74.7° |
