2BY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.47Å | |
| C9 | P | sing | 1.82Å | 1.80Å | |
| O3 | P | doub | 1.48Å | 1.61Å | |
| O1 | P | sing | 1.61Å | 1.49Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| P | O2 | sing | 1.61Å | 1.61Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.79Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C8 | C7 | 110.3° | 109.5° |
| N | C8 | H6 | 109.2° | 109.5° |
| N | C8 | H7 | 109.3° | 109.5° |
| C8 | N | H8 | 109.5° | 111.0° |
| C8 | N | H9 | 109.5° | 111.0° |
| C8 | C7 | C9 | 108.4° | 109.5° |
| C8 | C7 | C6 | 109.4° | 109.4° |
| C8 | C7 | H5 | 109.6° | 109.5° |
| C7 | C8 | H6 | 109.2° | 109.4° |
| C7 | C8 | H7 | 109.2° | 109.4° |
| C9 | C7 | C6 | 109.2° | 109.4° |
| C7 | C9 | P | 111.8° | 109.4° |
| C9 | C7 | H5 | 109.8° | 109.5° |
| C7 | C9 | H11 | 108.9° | 109.5° |
| C7 | C9 | H12 | 108.9° | 109.5° |
| C7 | C6 | C5 | 120.3° | 120.0° |
| C7 | C6 | C1 | 119.2° | 120.0° |
| C6 | C7 | H5 | 110.5° | 109.5° |
| C9 | P | O3 | 111.4° | 109.5° |
| C9 | P | O1 | 107.4° | 109.5° |
| C9 | P | O2 | 110.8° | 109.5° |
| P | C9 | H11 | 108.9° | 109.5° |
| P | C9 | H12 | 108.9° | 109.4° |
| O3 | P | O1 | 109.1° | 109.4° |
| O3 | P | O2 | 110.4° | 109.4° |
| O1 | P | O2 | 107.6° | 109.5° |
| P | O1 | H13 | 109.5° | 114.0° |
| C5 | C6 | C1 | 120.5° | 120.0° |
| C6 | C5 | C4 | 119.7° | 120.0° |
| C6 | C5 | H3 | 120.2° | 120.0° |
| C6 | C1 | C2 | 119.8° | 120.0° |
| C6 | C1 | H4 | 120.1° | 120.0° |
| C5 | C4 | C3 | 119.3° | 120.0° |
| C5 | C4 | H2 | 120.3° | 120.0° |
| C4 | C5 | H3 | 120.1° | 120.0° |
| P | O2 | H14 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H4 | 120.1° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | CL | 121.0° | 120.0° |
| C3 | C4 | H2 | 120.4° | 120.0° |
| C2 | C3 | CL | 118.2° | 120.0° |
| C3 | C2 | H1 | 120.0° | 120.0° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | N | H9 | 109.5° | 111.1° |
| H11 | C9 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C8 | C7 | H6 | 120.1° | 120.0° |
| N | C8 | C7 | H7 | 120.2° | 120.1° |
| N | C8 | C7 | C9 | 171.3° | 175.0° |
| N | C8 | C7 | C6 | 52.4° | 65.0° |
| N | C8 | C7 | H5 | 68.9° | 54.9° |
| N | C8 | H6 | H7 | 119.6° | 120.1° |
| C8 | N | H8 | H9 | 120.0° | 124.0° |
| C8 | C7 | C9 | C6 | 119.1° | 120.0° |
| C8 | C7 | C9 | H5 | 119.7° | 120.1° |
| C8 | C7 | C6 | H5 | 120.7° | 120.0° |
| C8 | C7 | C9 | P | 171.1° | 75.0° |
| C8 | C7 | C6 | C5 | 113.7° | 120.0° |
| C8 | C7 | C6 | C1 | 66.4° | 59.8° |
| C7 | C8 | H6 | H7 | 119.6° | 119.9° |
| C7 | C8 | N | H8 | 180.0° | 56.0° |
| C7 | C8 | N | H9 | 60.0° | 179.9° |
| C8 | C7 | C9 | H11 | 68.6° | 165.0° |
| C8 | C7 | C9 | H12 | 50.8° | 44.9° |
| C9 | C7 | C6 | H5 | 120.8° | 120.0° |
| C7 | C9 | P | H11 | 120.3° | 120.0° |
| C7 | C9 | P | H12 | 120.3° | 120.0° |
| C7 | C9 | P | O3 | 27.8° | 55.0° |
| C7 | C9 | P | O1 | 147.2° | 175.0° |
| C9 | C7 | C6 | C5 | 127.8° | 120.0° |
| C9 | C7 | C6 | C1 | 52.1° | 60.3° |
| C7 | C9 | P | O2 | 95.6° | 65.0° |
| C9 | C7 | C8 | H6 | 51.2° | 55.0° |
| C9 | C7 | C8 | H7 | 68.5° | 64.9° |
| C7 | C9 | H11 | H12 | 118.9° | 120.0° |
| C6 | C7 | C9 | P | 69.8° | 165.0° |
| C7 | C6 | C5 | C1 | 179.9° | 179.8° |
| C7 | C6 | C5 | C4 | 179.1° | 180.0° |
| C7 | C6 | C1 | C2 | 178.3° | 180.0° |
| C7 | C6 | C5 | H3 | 0.9° | 0.0° |
| C7 | C6 | C1 | H4 | 1.7° | 0.3° |
| C6 | C7 | C8 | H6 | 67.7° | 175.0° |
| C6 | C7 | C8 | H7 | 172.6° | 55.0° |
| C6 | C7 | C9 | H11 | 50.5° | 45.0° |
| C6 | C7 | C9 | H12 | 169.8° | 75.0° |
| C9 | P | O3 | O1 | 118.3° | 120.0° |
| C9 | P | O3 | O2 | 123.6° | 120.0° |
| C9 | P | O1 | O2 | 119.3° | 120.1° |
| P | C9 | C7 | H5 | 51.4° | 45.0° |
| P | C9 | H11 | H12 | 119.0° | 120.0° |
| C9 | P | O1 | H13 | 120.9° | 180.0° |
| C9 | P | O2 | H14 | 124.0° | 60.0° |
| O3 | P | O1 | O2 | 119.8° | 120.0° |
| O3 | P | C9 | H11 | 148.1° | 175.0° |
| O3 | P | C9 | H12 | 92.5° | 65.0° |
| O3 | P | O1 | H13 | 0.0° | 60.0° |
| O3 | P | O2 | H14 | 0.0° | 180.0° |
| O1 | P | C9 | H11 | 92.5° | 65.0° |
| O1 | P | C9 | H12 | 26.8° | 55.0° |
| O1 | P | O2 | H14 | 118.9° | 60.1° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.6° | 0.2° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H2 | 179.9° | 179.9° |
| C5 | C6 | C1 | H4 | 178.4° | 179.9° |
| C5 | C6 | C7 | H5 | 7.0° | 0.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.2° |
| C6 | C1 | C2 | H4 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 1.7° | 0.0° |
| C6 | C1 | C2 | H1 | 178.4° | 180.0° |
| C1 | C6 | C5 | H3 | 179.2° | 179.7° |
| C1 | C6 | C7 | H5 | 172.9° | 179.7° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C5 | C4 | C3 | CL | 179.9° | 180.0° |
| O2 | P | C9 | H11 | 24.8° | 55.0° |
| O2 | P | C9 | H12 | 144.1° | 175.0° |
| O2 | P | O1 | H13 | 119.8° | 60.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | CL | 179.1° | 180.0° |
| C4 | C3 | C2 | CL | 180.0° | 179.7° |
| C4 | C3 | C2 | H1 | 179.1° | 179.8° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | H2 | 179.9° | 179.7° |
| C3 | C2 | C1 | H4 | 178.4° | 179.7° |
| CL | C3 | C2 | H1 | 0.9° | 0.1° |
| CL | C3 | C4 | H2 | 0.2° | 0.0° |
| H1 | C2 | C1 | H4 | 1.6° | 0.2° |
| H2 | C4 | C5 | H3 | 0.1° | 0.1° |
| H5 | C7 | C8 | H6 | 171.0° | 65.1° |
| H5 | C7 | C8 | H7 | 51.3° | 175.0° |
| H5 | C7 | C9 | H11 | 171.8° | 74.9° |
| H5 | C7 | C9 | H12 | 68.9° | 165.0° |
| H6 | C8 | N | H8 | 59.9° | 64.0° |
| H6 | C8 | N | H9 | 60.1° | 60.1° |
| H7 | C8 | N | H8 | 59.9° | 176.0° |
| H7 | C8 | N | H9 | 179.8° | 59.9° |
