IPO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C1' | sing | 1.51Å | 1.49Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | I4 | sing | 2.10Å | 2.07Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1' | C2' | sing | 1.53Å | 1.49Å | |
| C1' | H1'1 | sing | 1.09Å | 1.11Å | |
| C1' | H1'2 | sing | 1.09Å | 1.12Å | |
| C2' | N2' | sing | 1.47Å | 1.46Å | |
| C2' | C3' | sing | 1.51Å | 1.53Å | |
| C2' | H2' | sing | 1.09Å | 1.12Å | |
| N2' | HN21 | sing | 1.01Å | 1.02Å | |
| N2' | HN22 | sing | 1.01Å | 1.00Å | |
| C3' | O3' | doub | 1.21Å | 1.32Å | |
| C3' | N4' | sing | 1.35Å | 1.31Å | |
| N4' | O4' | sing | 1.42Å | 1.43Å | |
| N4' | HN4 | sing | 0.97Å | 1.02Å | |
| O4' | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.0° |
| C2 | C1 | C1' | 119.5° | 120.0° |
| C1 | C2 | C3 | 119.0° | 120.1° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C6 | C1 | C1' | 120.1° | 120.0° |
| C1 | C6 | C5 | 120.5° | 120.1° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C1 | C1' | C2' | 112.3° | 109.5° |
| C1 | C1' | H1'1 | 111.1° | 109.5° |
| C1 | C1' | H1'2 | 111.1° | 109.5° |
| C3 | C2 | H2 | 120.6° | 119.9° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.1° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | I4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| I4 | C4 | C5 | 119.5° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C5 | H5 | 120.8° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C2' | C1' | H1'1 | 111.2° | 109.4° |
| C2' | C1' | H1'2 | 111.2° | 109.5° |
| C1' | C2' | N2' | 108.9° | 109.4° |
| C1' | C2' | C3' | 108.9° | 109.5° |
| C1' | C2' | H2' | 110.9° | 109.6° |
| H1'1 | C1' | H1'2 | 99.2° | 109.4° |
| N2' | C2' | C3' | 111.4° | 109.4° |
| N2' | C2' | H2' | 108.4° | 109.4° |
| C2' | N2' | HN21 | 112.5° | 106.7° |
| C2' | N2' | HN22 | 123.8° | 106.7° |
| C3' | C2' | H2' | 108.4° | 109.5° |
| C2' | C3' | O3' | 116.2° | 120.0° |
| C2' | C3' | N4' | 122.5° | 120.0° |
| HN21 | N2' | HN22 | 123.7° | 106.7° |
| O3' | C3' | N4' | 121.2° | 120.0° |
| C3' | N4' | O4' | 115.0° | 120.0° |
| C3' | N4' | HN4 | 118.6° | 120.1° |
| O4' | N4' | HN4 | 126.4° | 119.9° |
| N4' | O4' | HO4 | 115.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C1' | 179.2° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H3 | 179.3° | 179.9° |
| C2 | C1 | C6 | C5 | 0.9° | 0.4° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| C2 | C1 | C1' | C2' | 82.4° | 90.0° |
| C2 | C1 | C1' | H1'1 | 152.3° | 30.1° |
| C2 | C1 | C1' | H1'2 | 42.9° | 150.0° |
| C6 | C1 | C2 | C3 | 1.3° | 0.2° |
| C6 | C1 | C2 | H2 | 178.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.4° |
| C1 | C6 | C5 | H6 | 179.9° | 179.6° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C6 | C1 | C1' | C2' | 98.4° | 90.3° |
| C6 | C1 | C1' | H1'1 | 26.9° | 149.7° |
| C6 | C1 | C1' | H1'2 | 136.3° | 29.7° |
| C1' | C1 | C2 | C3 | 177.9° | 180.0° |
| C1' | C1 | C2 | H2 | 2.0° | 0.1° |
| C1' | C1 | C6 | C5 | 178.3° | 179.8° |
| C1' | C1 | C6 | H6 | 1.7° | 0.2° |
| C1 | C1' | C2' | H1'1 | 125.3° | 120.0° |
| C1 | C1' | C2' | H1'2 | 125.2° | 120.0° |
| C1 | C1' | H1'1 | H1'2 | 117.0° | 120.0° |
| C1 | C1' | C2' | N2' | 82.1° | 60.0° |
| C1 | C1' | C2' | C3' | 156.3° | 180.0° |
| C1 | C1' | C2' | H2' | 37.1° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | I4 | 178.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| H2 | C2 | C3 | C4 | 179.4° | 179.9° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| C3 | C4 | I4 | C5 | 178.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.2° |
| C3 | C4 | C5 | H5 | 179.3° | 179.9° |
| H3 | C3 | C4 | I4 | 1.7° | 0.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.9° |
| I4 | C4 | C5 | C6 | 177.9° | 179.7° |
| I4 | C4 | C5 | H5 | 2.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| C2' | C1' | H1'1 | H1'2 | 117.1° | 120.0° |
| C1' | C2' | N2' | C3' | 120.1° | 120.0° |
| C1' | C2' | N2' | H2' | 120.7° | 120.1° |
| C1' | C2' | C3' | H2' | 120.7° | 120.1° |
| C1' | C2' | N2' | HN21 | 75.1° | 60.0° |
| C1' | C2' | N2' | HN22 | 104.9° | 173.8° |
| C1' | C2' | C3' | O3' | 90.1° | 90.0° |
| C1' | C2' | C3' | N4' | 88.3° | 90.0° |
| H1'1 | C1' | C2' | N2' | 43.1° | 180.0° |
| H1'1 | C1' | C2' | C3' | 78.5° | 60.0° |
| H1'1 | C1' | C2' | H2' | 162.3° | 60.1° |
| H1'2 | C1' | C2' | N2' | 152.6° | 60.0° |
| H1'2 | C1' | C2' | C3' | 31.0° | 59.9° |
| H1'2 | C1' | C2' | H2' | 88.2° | 180.0° |
| N2' | C2' | C3' | H2' | 119.2° | 119.9° |
| C2' | N2' | HN21 | HN22 | 180.0° | 113.8° |
| N2' | C2' | C3' | O3' | 30.0° | 30.0° |
| N2' | C2' | C3' | N4' | 151.6° | 150.0° |
| C3' | C2' | N2' | HN21 | 45.0° | 60.0° |
| C3' | C2' | N2' | HN22 | 135.0° | 53.8° |
| C2' | C3' | O3' | N4' | 178.5° | 180.0° |
| C2' | C3' | N4' | O4' | 156.0° | 180.0° |
| C2' | C3' | N4' | HN4 | 23.9° | 0.0° |
| H2' | C2' | N2' | HN21 | 164.2° | 179.9° |
| H2' | C2' | N2' | HN22 | 15.8° | 66.1° |
| H2' | C2' | C3' | O3' | 149.1° | 149.9° |
| H2' | C2' | C3' | N4' | 32.4° | 30.1° |
| O3' | C3' | N4' | O4' | 22.4° | 0.1° |
| O3' | C3' | N4' | HN4 | 157.7° | 179.9° |
| C3' | N4' | O4' | HN4 | 179.9° | 180.0° |
| C3' | N4' | O4' | HO4 | 179.9° | 180.0° |
| HN4 | N4' | O4' | HO4 | 0.0° | 0.0° |
