IY0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C12 | sing | 1.36Å | 1.29Å | |
| O14 | C13 | sing | 1.36Å | 1.31Å | |
| C12 | C13 | sing | 1.42Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.35Å | Aromatic |
| C13 | C9 | doub | 1.36Å | 1.35Å | Aromatic |
| C11 | C16 | sing | 1.51Å | 1.42Å | |
| C11 | O10 | sing | 1.35Å | 1.27Å | Aromatic |
| C16 | O17 | sing | 1.43Å | 1.34Å | |
| C9 | O10 | sing | 1.35Å | 1.26Å | Aromatic |
| C9 | N4 | sing | 1.40Å | 1.35Å | |
| C3 | N4 | sing | 1.36Å | 1.34Å | |
| C3 | C2 | doub | 1.36Å | 1.38Å | |
| N4 | C5 | sing | 1.35Å | 1.42Å | |
| O17 | P18 | sing | 1.61Å | 1.84Å | |
| O19 | P18 | doub | 1.48Å | 1.45Å | |
| C2 | C1 | sing | 1.41Å | 1.43Å | |
| P18 | O21 | sing | 1.61Å | 1.44Å | |
| P18 | O20 | sing | 1.61Å | 1.44Å | |
| C5 | O8 | doub | 1.22Å | 1.24Å | |
| C5 | N6 | sing | 1.33Å | 1.34Å | |
| C1 | N6 | doub | 1.33Å | 1.24Å | |
| C1 | N7 | sing | 1.38Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| N7 | H5 | sing | 0.97Å | 1.00Å | |
| N7 | H6 | sing | 0.97Å | 1.00Å | |
| O14 | H7 | sing | 0.97Å | 0.95Å | |
| O15 | H8 | sing | 0.97Å | 0.95Å | |
| O20 | H9 | sing | 0.97Å | 0.95Å | |
| O21 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C12 | C13 | 124.3° | 126.5° |
| O15 | C12 | C11 | 129.0° | 126.6° |
| C12 | O15 | H8 | 109.5° | 114.0° |
| O14 | C13 | C12 | 127.1° | 126.7° |
| O14 | C13 | C9 | 127.5° | 126.6° |
| C13 | O14 | H7 | 109.5° | 114.1° |
| C13 | C12 | C11 | 106.7° | 106.9° |
| C12 | C13 | C9 | 105.2° | 106.7° |
| C12 | C11 | C16 | 133.7° | 125.7° |
| C12 | C11 | O10 | 107.2° | 108.5° |
| C13 | C9 | O10 | 108.4° | 108.3° |
| C13 | C9 | N4 | 137.5° | 125.8° |
| C16 | C11 | O10 | 118.7° | 125.7° |
| C11 | C16 | O17 | 101.8° | 109.5° |
| C11 | C16 | H3 | 111.3° | 109.4° |
| C11 | C16 | H4 | 111.4° | 109.5° |
| C11 | O10 | C9 | 112.4° | 109.5° |
| C16 | O17 | P18 | 137.6° | 123.0° |
| O17 | C16 | H3 | 111.4° | 109.5° |
| O17 | C16 | H4 | 111.3° | 109.5° |
| O10 | C9 | N4 | 113.7° | 125.9° |
| C9 | N4 | C3 | 124.7° | 119.9° |
| C9 | N4 | C5 | 119.4° | 119.8° |
| N4 | C3 | C2 | 116.7° | 119.2° |
| C3 | N4 | C5 | 115.9° | 120.4° |
| N4 | C3 | H2 | 121.7° | 120.4° |
| C3 | C2 | C1 | 121.2° | 119.0° |
| C3 | C2 | H1 | 119.4° | 120.5° |
| C2 | C3 | H2 | 121.7° | 120.4° |
| N4 | C5 | O8 | 119.1° | 119.5° |
| N4 | C5 | N6 | 128.3° | 121.1° |
| O17 | P18 | O19 | 106.0° | 109.5° |
| O17 | P18 | O21 | 102.0° | 109.4° |
| O17 | P18 | O20 | 98.0° | 109.5° |
| O19 | P18 | O21 | 117.0° | 109.5° |
| O19 | P18 | O20 | 115.3° | 109.5° |
| C2 | C1 | N6 | 124.0° | 119.6° |
| C2 | C1 | N7 | 125.2° | 120.2° |
| C1 | C2 | H1 | 119.4° | 120.5° |
| O21 | P18 | O20 | 115.0° | 109.4° |
| P18 | O21 | H10 | 109.5° | 114.0° |
| P18 | O20 | H9 | 109.5° | 114.1° |
| O8 | C5 | N6 | 112.6° | 119.4° |
| C5 | N6 | C1 | 113.9° | 120.7° |
| N6 | C1 | N7 | 110.8° | 120.2° |
| C1 | N7 | H5 | 120.0° | 120.0° |
| C1 | N7 | H6 | 120.0° | 120.0° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H5 | N7 | H6 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C12 | C13 | O14 | 1.9° | 0.2° |
| O15 | C12 | C13 | C11 | 179.2° | 179.9° |
| O15 | C12 | C13 | C9 | 176.8° | 179.9° |
| O15 | C12 | C11 | C16 | 8.8° | 0.1° |
| O15 | C12 | C11 | O10 | 178.9° | 179.9° |
| O14 | C13 | C12 | C9 | 174.9° | 179.8° |
| O14 | C13 | C12 | C11 | 177.4° | 179.8° |
| O14 | C13 | C9 | O10 | 178.7° | 179.8° |
| O14 | C13 | C9 | N4 | 9.6° | 0.2° |
| C13 | C12 | C11 | C16 | 172.1° | 180.0° |
| C13 | C12 | C11 | O10 | 0.3° | 0.0° |
| C12 | C13 | C9 | O10 | 3.8° | 0.0° |
| C12 | C13 | C9 | N4 | 175.5° | 180.0° |
| C12 | C13 | O14 | H7 | 180.0° | 90.3° |
| C13 | C12 | O15 | H8 | 180.0° | 90.1° |
| C11 | C12 | C13 | C9 | 2.4° | 0.0° |
| C12 | C11 | C16 | O10 | 171.7° | 180.0° |
| C12 | C11 | C16 | O17 | 118.8° | 90.1° |
| C12 | C11 | O10 | C9 | 2.2° | 0.0° |
| C12 | C11 | C16 | H3 | 122.4° | 150.0° |
| C12 | C11 | C16 | H4 | 0.1° | 30.0° |
| C11 | C12 | O15 | H8 | 0.9° | 90.0° |
| C13 | C9 | O10 | C11 | 3.8° | 0.0° |
| C13 | C9 | O10 | N4 | 173.9° | 180.0° |
| C13 | C9 | N4 | C3 | 68.8° | 5.8° |
| C13 | C9 | N4 | C5 | 112.9° | 174.2° |
| C9 | C13 | O14 | H7 | 6.1° | 90.0° |
| C11 | C16 | O17 | H3 | 118.7° | 120.0° |
| C11 | C16 | O17 | H4 | 118.8° | 120.0° |
| C16 | C11 | O10 | C9 | 175.9° | 180.0° |
| C11 | C16 | O17 | P18 | 82.9° | 180.0° |
| C11 | C16 | H3 | H4 | 123.6° | 120.0° |
| O10 | C11 | C16 | O17 | 52.8° | 89.9° |
| C11 | O10 | C9 | N4 | 177.8° | 180.0° |
| O10 | C11 | C16 | H3 | 65.9° | 30.0° |
| O10 | C11 | C16 | H4 | 171.6° | 150.0° |
| C16 | O17 | P18 | O19 | 14.2° | 54.9° |
| C16 | O17 | P18 | O21 | 108.8° | 65.1° |
| C16 | O17 | P18 | O20 | 133.5° | 175.0° |
| O17 | C16 | H3 | H4 | 123.6° | 120.1° |
| O10 | C9 | N4 | C3 | 119.7° | 174.2° |
| O10 | C9 | N4 | C5 | 58.5° | 5.8° |
| C9 | N4 | C3 | C5 | 178.3° | 180.0° |
| C9 | N4 | C3 | C2 | 178.6° | 180.0° |
| C9 | N4 | C5 | O8 | 1.1° | 0.0° |
| C9 | N4 | C5 | N6 | 180.0° | 180.0° |
| C9 | N4 | C3 | H2 | 1.4° | 0.0° |
| N4 | C3 | C2 | H2 | 180.0° | 180.0° |
| N4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C3 | N4 | C5 | O8 | 179.5° | 180.0° |
| C3 | N4 | C5 | N6 | 1.6° | 0.0° |
| N4 | C3 | C2 | H1 | 179.1° | 180.0° |
| C2 | C3 | N4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | N6 | 1.1° | 0.1° |
| C3 | C2 | C1 | N7 | 179.6° | 179.8° |
| N4 | C5 | O8 | N6 | 179.1° | 180.0° |
| N4 | C5 | N6 | C1 | 1.4° | 0.1° |
| C5 | N4 | C3 | H2 | 179.7° | 180.0° |
| O17 | P18 | O19 | O21 | 112.9° | 120.0° |
| O17 | P18 | O19 | O20 | 107.2° | 120.1° |
| O17 | P18 | O21 | O20 | 104.8° | 120.0° |
| P18 | O17 | C16 | H3 | 158.4° | 60.1° |
| P18 | O17 | C16 | H4 | 35.8° | 59.9° |
| O17 | P18 | O20 | H9 | 112.0° | 180.0° |
| O17 | P18 | O21 | H10 | 115.1° | 60.0° |
| O19 | P18 | O21 | O20 | 140.0° | 120.0° |
| O19 | P18 | O20 | H9 | 0.0° | 59.9° |
| O19 | P18 | O21 | H10 | 0.0° | 180.0° |
| C2 | C1 | N6 | C5 | 0.1° | 0.1° |
| C2 | C1 | N6 | N7 | 179.4° | 179.8° |
| C1 | C2 | C3 | H2 | 179.2° | 180.0° |
| C2 | C1 | N7 | H5 | 179.3° | 179.8° |
| C2 | C1 | N7 | H6 | 0.7° | 0.2° |
| O21 | P18 | O20 | H9 | 140.7° | 60.0° |
| O20 | P18 | O21 | H10 | 140.0° | 60.0° |
| O8 | C5 | N6 | C1 | 179.6° | 180.0° |
| C5 | N6 | C1 | N7 | 179.3° | 179.7° |
| N6 | C1 | C2 | H1 | 178.9° | 180.0° |
| N6 | C1 | N7 | H5 | 0.0° | 0.1° |
| N6 | C1 | N7 | H6 | 180.0° | 180.0° |
| N7 | C1 | C2 | H1 | 0.4° | 0.2° |
| C1 | N7 | H5 | H6 | 180.0° | 180.0° |
| H1 | C2 | C3 | H2 | 0.8° | 0.0° |
