IY9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C1 | sing | 1.38Å | 1.40Å | |
| N6 | C1 | doub | 1.33Å | 1.35Å | |
| N6 | C5 | sing | 1.33Å | 1.42Å | |
| O8 | C5 | doub | 1.22Å | 1.21Å | |
| C1 | C2 | sing | 1.41Å | 1.44Å | |
| C5 | N4 | sing | 1.35Å | 1.47Å | |
| C2 | C3 | doub | 1.35Å | 1.38Å | |
| N4 | C3 | sing | 1.36Å | 1.38Å | |
| N4 | C9 | sing | 1.39Å | 1.44Å | |
| C13 | C9 | doub | 1.35Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| C9 | O10 | sing | 1.34Å | 1.38Å | Aromatic |
| O15 | C12 | sing | 1.36Å | 1.33Å | |
| C12 | C11 | doub | 1.35Å | 1.39Å | Aromatic |
| O10 | C11 | sing | 1.35Å | 1.37Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.56Å | |
| C14 | O16 | sing | 1.43Å | 1.35Å | |
| O16 | P17 | sing | 1.61Å | 1.85Å | |
| O19 | P17 | doub | 1.48Å | 1.51Å | |
| O20 | P17 | sing | 1.61Å | 1.52Å | |
| P17 | O18 | sing | 1.61Å | 1.51Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| N7 | H6 | sing | 0.97Å | 1.00Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| O15 | H8 | sing | 0.97Å | 0.95Å | |
| O18 | H9 | sing | 0.97Å | 0.95Å | |
| O20 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C1 | N6 | 116.4° | 120.1° |
| N7 | C1 | C2 | 121.1° | 120.2° |
| C1 | N7 | H6 | 120.0° | 120.0° |
| C1 | N7 | H7 | 120.0° | 120.0° |
| C1 | N6 | C5 | 119.6° | 120.7° |
| N6 | C1 | C2 | 122.5° | 119.7° |
| N6 | C5 | O8 | 121.6° | 119.5° |
| N6 | C5 | N4 | 119.0° | 121.1° |
| O8 | C5 | N4 | 119.4° | 119.4° |
| C1 | C2 | C3 | 117.9° | 118.9° |
| C1 | C2 | H2 | 121.1° | 120.5° |
| C5 | N4 | C3 | 118.2° | 120.3° |
| C5 | N4 | C9 | 120.0° | 119.9° |
| C2 | C3 | N4 | 122.9° | 119.3° |
| C3 | C2 | H2 | 121.0° | 120.5° |
| C2 | C3 | H3 | 118.6° | 120.3° |
| C3 | N4 | C9 | 121.8° | 119.8° |
| N4 | C3 | H3 | 118.6° | 120.4° |
| N4 | C9 | C13 | 131.7° | 125.8° |
| N4 | C9 | O10 | 118.5° | 125.8° |
| C9 | C13 | C12 | 105.8° | 106.8° |
| C13 | C9 | O10 | 109.8° | 108.4° |
| C9 | C13 | H1 | 127.1° | 126.6° |
| C13 | C12 | O15 | 126.6° | 126.6° |
| C13 | C12 | C11 | 107.6° | 106.9° |
| C12 | C13 | H1 | 127.1° | 126.6° |
| C9 | O10 | C11 | 108.2° | 109.5° |
| O15 | C12 | C11 | 125.8° | 126.5° |
| C12 | O15 | H8 | 109.5° | 114.0° |
| C12 | C11 | O10 | 108.6° | 108.4° |
| C12 | C11 | C14 | 131.6° | 125.8° |
| O10 | C11 | C14 | 119.9° | 125.8° |
| C11 | C14 | O16 | 109.0° | 109.5° |
| C11 | C14 | H4 | 109.6° | 109.5° |
| C11 | C14 | H5 | 109.6° | 109.5° |
| C14 | O16 | P17 | 118.2° | 123.0° |
| O16 | C14 | H4 | 109.6° | 109.4° |
| O16 | C14 | H5 | 109.6° | 109.5° |
| O16 | P17 | O19 | 97.8° | 109.5° |
| O16 | P17 | O20 | 103.3° | 109.5° |
| O16 | P17 | O18 | 100.9° | 109.5° |
| O19 | P17 | O20 | 115.2° | 109.5° |
| O19 | P17 | O18 | 116.9° | 109.5° |
| O20 | P17 | O18 | 117.8° | 109.5° |
| P17 | O20 | H10 | 109.5° | 114.0° |
| P17 | O18 | H9 | 109.5° | 114.0° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H6 | N7 | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C1 | N6 | C2 | 179.9° | 179.7° |
| N7 | C1 | N6 | C5 | 179.9° | 179.7° |
| N7 | C1 | C2 | C3 | 179.8° | 179.7° |
| N7 | C1 | C2 | H2 | 0.2° | 0.3° |
| C1 | N7 | H6 | H7 | 180.0° | 179.9° |
| C1 | N6 | C5 | O8 | 179.7° | 179.9° |
| C1 | N6 | C5 | N4 | 0.2° | 0.0° |
| N6 | C1 | C2 | C3 | 0.0° | 0.0° |
| N6 | C1 | C2 | H2 | 180.0° | 180.0° |
| N6 | C1 | N7 | H6 | 0.0° | 179.7° |
| N6 | C1 | N7 | H7 | 180.0° | 0.3° |
| N6 | C5 | O8 | N4 | 179.9° | 179.9° |
| C5 | N6 | C1 | C2 | 0.1° | 0.0° |
| N6 | C5 | N4 | C3 | 0.5° | 0.0° |
| N6 | C5 | N4 | C9 | 179.6° | 180.0° |
| O8 | C5 | N4 | C3 | 179.4° | 180.0° |
| O8 | C5 | N4 | C9 | 0.3° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 179.9° |
| C2 | C1 | N7 | H6 | 179.9° | 0.0° |
| C2 | C1 | N7 | H7 | 0.1° | 180.0° |
| C5 | N4 | C3 | C2 | 0.6° | 0.0° |
| C5 | N4 | C3 | C9 | 179.1° | 180.0° |
| C5 | N4 | C9 | C13 | 34.1° | 0.0° |
| C5 | N4 | C9 | O10 | 145.0° | 180.0° |
| C5 | N4 | C3 | H3 | 179.4° | 179.9° |
| C2 | C3 | N4 | H3 | 180.0° | 179.9° |
| C2 | C3 | N4 | C9 | 179.7° | 180.0° |
| C3 | N4 | C9 | C13 | 146.8° | 180.0° |
| C3 | N4 | C9 | O10 | 34.1° | 0.0° |
| N4 | C3 | C2 | H2 | 179.6° | 180.0° |
| N4 | C9 | C13 | O10 | 179.2° | 180.0° |
| N4 | C9 | C13 | C12 | 179.6° | 180.0° |
| N4 | C9 | O10 | C11 | 179.6° | 180.0° |
| N4 | C9 | C13 | H1 | 0.4° | 0.2° |
| C9 | N4 | C3 | H3 | 0.3° | 0.1° |
| C9 | C13 | C12 | H1 | 180.0° | 179.8° |
| C9 | C13 | C12 | O15 | 179.7° | 180.0° |
| C9 | C13 | C12 | C11 | 0.3° | 0.0° |
| C13 | C9 | O10 | C11 | 0.3° | 0.0° |
| C12 | C13 | C9 | O10 | 0.4° | 0.0° |
| C13 | C12 | O15 | C11 | 180.0° | 179.9° |
| C13 | C12 | C11 | O10 | 0.2° | 0.0° |
| C13 | C12 | C11 | C14 | 179.4° | 180.0° |
| C13 | C12 | O15 | H8 | 180.0° | 90.0° |
| C9 | O10 | C11 | C12 | 0.1° | 0.0° |
| C9 | O10 | C11 | C14 | 179.2° | 180.0° |
| O10 | C9 | C13 | H1 | 179.6° | 179.8° |
| O15 | C12 | C11 | O10 | 179.9° | 180.0° |
| O15 | C12 | C11 | C14 | 0.6° | 0.1° |
| O15 | C12 | C13 | H1 | 0.4° | 0.2° |
| C12 | C11 | O10 | C14 | 179.3° | 179.9° |
| C12 | C11 | C14 | O16 | 103.1° | 90.0° |
| C11 | C12 | C13 | H1 | 179.6° | 179.8° |
| C12 | C11 | C14 | H4 | 136.9° | 150.0° |
| C12 | C11 | C14 | H5 | 16.8° | 30.0° |
| C11 | C12 | O15 | H8 | 0.0° | 90.0° |
| O10 | C11 | C14 | O16 | 76.0° | 90.0° |
| O10 | C11 | C14 | H4 | 43.9° | 30.0° |
| O10 | C11 | C14 | H5 | 164.1° | 150.0° |
| C11 | C14 | O16 | H4 | 119.9° | 120.0° |
| C11 | C14 | O16 | H5 | 119.9° | 120.0° |
| C11 | C14 | O16 | P17 | 93.7° | 180.0° |
| C11 | C14 | H4 | H5 | 120.2° | 120.0° |
| C14 | O16 | P17 | O19 | 32.7° | 55.0° |
| C14 | O16 | P17 | O20 | 151.0° | 65.0° |
| C14 | O16 | P17 | O18 | 86.7° | 175.0° |
| O16 | C14 | H4 | H5 | 120.2° | 120.0° |
| O16 | P17 | O19 | O20 | 108.8° | 120.0° |
| O16 | P17 | O19 | O18 | 106.5° | 120.0° |
| O16 | P17 | O20 | O18 | 110.2° | 120.0° |
| P17 | O16 | C14 | H4 | 26.2° | 60.0° |
| P17 | O16 | C14 | H5 | 146.3° | 60.0° |
| O16 | P17 | O18 | H9 | 104.7° | 180.0° |
| O16 | P17 | O20 | H10 | 105.4° | 59.9° |
| O19 | P17 | O20 | O18 | 144.4° | 120.0° |
| O19 | P17 | O18 | H9 | 0.0° | 60.0° |
| O19 | P17 | O20 | H10 | 0.0° | 179.9° |
| O20 | P17 | O18 | H9 | 143.8° | 60.0° |
| O18 | P17 | O20 | H10 | 144.4° | 60.1° |
| H2 | C2 | C3 | H3 | 0.4° | 0.1° |
