IYP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.35Å | Aromatic |
| C6 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.37Å | 1.35Å | Aromatic |
| OP6 | P | doub | 1.48Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| OP4 | P | sing | 1.61Å | 1.56Å | |
| P | OP1 | sing | 1.61Å | 1.63Å | |
| P | OP5 | sing | 1.61Å | 1.52Å | |
| OP1 | C1 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| OP4 | H1 | sing | 0.97Å | 0.95Å | |
| OP5 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C5 | 108.5° | 109.3° |
| N1 | C6 | N2 | 110.2° | 108.7° |
| N1 | C6 | H10 | 124.9° | 125.7° |
| N1 | C5 | C4 | 105.9° | 108.0° |
| N1 | C5 | H12 | 127.1° | 126.0° |
| C6 | N2 | C4 | 105.6° | 107.2° |
| C6 | N2 | H9 | 127.2° | 126.4° |
| N2 | C6 | H10 | 124.9° | 125.6° |
| C5 | C4 | N2 | 109.9° | 106.8° |
| C5 | C4 | C3 | 116.6° | 126.6° |
| C4 | C5 | H12 | 127.0° | 126.0° |
| N2 | C4 | C3 | 133.5° | 126.6° |
| C4 | N2 | H9 | 127.2° | 126.4° |
| OP6 | P | OP4 | 119.1° | 109.5° |
| OP6 | P | OP1 | 95.9° | 109.5° |
| OP6 | P | OP5 | 113.6° | 109.4° |
| C4 | C3 | C2 | 113.2° | 109.5° |
| C4 | C3 | O3 | 113.8° | 109.5° |
| C4 | C3 | H7 | 105.1° | 109.5° |
| OP4 | P | OP1 | 109.1° | 109.5° |
| OP4 | P | OP5 | 114.6° | 109.5° |
| P | OP4 | H1 | 109.5° | 114.0° |
| OP1 | P | OP5 | 100.7° | 109.5° |
| P | OP1 | C1 | 120.5° | 123.0° |
| P | OP5 | H2 | 109.5° | 114.0° |
| OP1 | C1 | C2 | 104.0° | 109.5° |
| OP1 | C1 | H3 | 110.8° | 109.5° |
| OP1 | C1 | H4 | 110.8° | 109.5° |
| C3 | C2 | O2 | 111.1° | 109.4° |
| C3 | C2 | C1 | 109.0° | 109.5° |
| C2 | C3 | O3 | 113.1° | 109.4° |
| C3 | C2 | H5 | 110.0° | 109.5° |
| C2 | C3 | H7 | 104.7° | 109.5° |
| O2 | C2 | C1 | 104.7° | 109.5° |
| O2 | C2 | H5 | 111.5° | 109.4° |
| C2 | O2 | H6 | 109.5° | 114.0° |
| C2 | C1 | H3 | 110.8° | 109.5° |
| C2 | C1 | H4 | 110.8° | 109.4° |
| C1 | C2 | H5 | 110.5° | 109.5° |
| O3 | C3 | H7 | 105.7° | 109.4° |
| C3 | O3 | H8 | 109.5° | 114.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | N2 | H10 | 180.0° | 180.0° |
| C6 | N1 | C5 | C4 | 0.9° | 0.3° |
| N1 | C6 | N2 | C4 | 0.0° | 0.0° |
| N1 | C6 | N2 | H9 | 180.0° | 180.0° |
| C6 | N1 | C5 | H12 | 179.0° | 180.0° |
| C5 | N1 | C6 | N2 | 0.6° | 0.2° |
| N1 | C5 | C4 | H12 | 180.0° | 179.6° |
| N1 | C5 | C4 | N2 | 1.0° | 0.3° |
| N1 | C5 | C4 | C3 | 177.9° | 179.9° |
| C5 | N1 | C6 | H10 | 179.4° | 179.8° |
| C6 | N2 | C4 | C5 | 0.6° | 0.2° |
| C6 | N2 | C4 | H9 | 180.0° | 180.0° |
| C6 | N2 | C4 | C3 | 176.8° | 180.0° |
| C5 | C4 | N2 | C3 | 176.1° | 179.8° |
| C5 | C4 | C3 | C2 | 17.6° | 85.2° |
| C5 | C4 | C3 | O3 | 148.7° | 34.7° |
| C5 | C4 | C3 | H7 | 96.1° | 154.7° |
| C5 | C4 | N2 | H9 | 179.4° | 179.8° |
| N2 | C4 | C3 | C2 | 166.5° | 95.0° |
| N2 | C4 | C3 | O3 | 35.4° | 145.0° |
| N2 | C4 | C3 | H7 | 79.8° | 25.1° |
| C4 | N2 | C6 | H10 | 179.9° | 180.0° |
| N2 | C4 | C5 | H12 | 179.0° | 179.9° |
| OP6 | P | OP4 | OP1 | 108.6° | 120.0° |
| OP6 | P | OP4 | OP5 | 139.4° | 119.9° |
| OP6 | P | OP1 | OP5 | 115.4° | 119.9° |
| OP6 | P | OP1 | C1 | 91.1° | 55.0° |
| OP6 | P | OP4 | H1 | 0.0° | 180.0° |
| OP6 | P | OP5 | H2 | 0.0° | 60.0° |
| C4 | C3 | C2 | O3 | 131.4° | 120.0° |
| C4 | C3 | C2 | H7 | 113.9° | 120.1° |
| C4 | C3 | C2 | O2 | 88.0° | 60.0° |
| C4 | C3 | C2 | C1 | 157.1° | 180.0° |
| C4 | C3 | O3 | H7 | 114.8° | 120.0° |
| C4 | C3 | C2 | H5 | 35.9° | 59.9° |
| C4 | C3 | O3 | H8 | 180.0° | 60.0° |
| C3 | C4 | N2 | H9 | 3.3° | 0.0° |
| C3 | C4 | C5 | H12 | 2.1° | 0.3° |
| OP4 | P | OP1 | OP5 | 120.9° | 120.0° |
| OP4 | P | OP1 | C1 | 145.2° | 65.0° |
| OP4 | P | OP5 | H2 | 141.7° | 59.9° |
| P | OP1 | C1 | C2 | 121.9° | 180.0° |
| OP1 | P | OP4 | H1 | 108.6° | 60.0° |
| OP1 | P | OP5 | H2 | 101.4° | 180.0° |
| P | OP1 | C1 | H3 | 2.8° | 60.0° |
| P | OP1 | C1 | H4 | 118.9° | 60.0° |
| OP5 | P | OP1 | C1 | 24.3° | 175.0° |
| OP5 | P | OP4 | H1 | 139.4° | 60.1° |
| OP1 | C1 | C2 | C3 | 95.6° | 175.0° |
| OP1 | C1 | C2 | O2 | 145.5° | 65.0° |
| OP1 | C1 | C2 | H3 | 119.1° | 120.0° |
| OP1 | C1 | C2 | H4 | 119.1° | 120.0° |
| OP1 | C1 | H3 | H4 | 122.6° | 120.0° |
| OP1 | C1 | C2 | H5 | 25.3° | 55.0° |
| C3 | C2 | O2 | C1 | 117.5° | 120.0° |
| C3 | C2 | O2 | H5 | 123.0° | 120.0° |
| C3 | C2 | C1 | H5 | 120.9° | 120.0° |
| C2 | C3 | O3 | H7 | 114.1° | 120.0° |
| C3 | C2 | C1 | H3 | 145.3° | 65.0° |
| C3 | C2 | C1 | H4 | 23.5° | 55.0° |
| C3 | C2 | O2 | H6 | 180.0° | 60.0° |
| C2 | C3 | O3 | H8 | 48.8° | 60.0° |
| O2 | C2 | C1 | H5 | 120.2° | 120.0° |
| O2 | C2 | C3 | O3 | 140.6° | 180.0° |
| O2 | C2 | C1 | H3 | 26.4° | 55.0° |
| O2 | C2 | C1 | H4 | 95.4° | 175.0° |
| O2 | C2 | C3 | H7 | 25.9° | 60.1° |
| C1 | C2 | C3 | O3 | 25.7° | 60.0° |
| C2 | C1 | H3 | H4 | 122.5° | 120.0° |
| C1 | C2 | O2 | H6 | 62.5° | 60.0° |
| C1 | C2 | C3 | H7 | 89.0° | 59.9° |
| O3 | C3 | C2 | H5 | 95.6° | 60.1° |
| H3 | C1 | C2 | H5 | 93.8° | 175.0° |
| H4 | C1 | C2 | H5 | 144.4° | 65.0° |
| H5 | C2 | O2 | H6 | 57.0° | 180.0° |
| H5 | C2 | C3 | H7 | 149.8° | 180.0° |
| H7 | C3 | O3 | H8 | 65.2° | 180.0° |
| H9 | N2 | C6 | H10 | 0.0° | 0.0° |
