IOO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | P | doub | 1.48Å | 1.51Å | |
| P | OP3 | sing | 1.61Å | 1.52Å | |
| P | O5' | sing | 1.61Å | 1.60Å | |
| P | OP2 | sing | 1.61Å | 1.50Å | |
| O5' | C5' | sing | 1.43Å | 1.46Å | |
| C5' | C4' | sing | 1.53Å | 1.52Å | |
| O3' | C3' | sing | 1.43Å | 1.44Å | |
| C3' | C4' | sing | 1.54Å | 1.54Å | |
| C3' | C3 | sing | 1.55Å | 1.53Å | |
| C4' | O4' | sing | 1.44Å | 1.41Å | |
| O4' | C2 | sing | 1.44Å | 1.41Å | |
| C3 | O2' | sing | 1.43Å | 1.45Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| C2 | N9 | sing | 1.46Å | 1.48Å | |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.33Å | Aromatic |
| N9 | C1' | sing | 1.37Å | 1.32Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C11 | sing | 1.47Å | 1.50Å | |
| N7 | C1 | sing | 1.36Å | 1.34Å | Aromatic |
| C1' | N3 | sing | 1.34Å | 1.34Å | |
| C1' | C1 | doub | 1.40Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.41Å | |
| C12 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C2' | doub | 1.31Å | 1.33Å | |
| C1 | C6 | sing | 1.41Å | 1.34Å | |
| C15 | F1 | sing | 1.35Å | 1.39Å | |
| C15 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C2' | N1 | sing | 1.37Å | 1.33Å | |
| C2' | N4 | sing | 1.36Å | 1.38Å | |
| C17 | F2 | sing | 1.35Å | 1.40Å | |
| C6 | N4 | sing | 1.35Å | 1.39Å | |
| C6 | OP1 | doub | 1.22Å | 1.23Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H1' | sing | 1.09Å | 1.10Å | |
| C3 | H2' | sing | 1.09Å | 1.10Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'' | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P | OP3 | 104.0° | 109.5° |
| O1 | P | O5' | 102.3° | 109.5° |
| O1 | P | OP2 | 114.1° | 109.5° |
| OP3 | P | O5' | 105.6° | 109.5° |
| OP3 | P | OP2 | 110.6° | 109.4° |
| P | OP3 | HOP3 | 109.5° | 114.0° |
| O5' | P | OP2 | 118.8° | 109.5° |
| P | O5' | C5' | 122.9° | 123.0° |
| P | OP2 | HOP2 | 109.5° | 114.0° |
| O5' | C5' | C4' | 112.0° | 109.4° |
| O5' | C5' | H5' | 108.8° | 109.5° |
| O5' | C5' | H5'' | 108.8° | 109.4° |
| C5' | C4' | C3' | 106.7° | 109.8° |
| C5' | C4' | O4' | 108.0° | 110.0° |
| C5' | C4' | H4' | 112.0° | 110.0° |
| C4' | C5' | H5' | 108.8° | 109.5° |
| C4' | C5' | H5'' | 108.8° | 109.4° |
| O3' | C3' | C4' | 109.0° | 110.5° |
| O3' | C3' | C3 | 112.0° | 110.6° |
| O3' | C3' | H3' | 111.9° | 110.6° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C4' | C3' | C3 | 102.5° | 104.2° |
| C3' | C4' | O4' | 103.9° | 107.4° |
| C4' | C3' | H3' | 110.4° | 110.5° |
| C3' | C4' | H4' | 111.8° | 109.9° |
| C3' | C3 | O2' | 111.3° | 110.9° |
| C3' | C3 | C2 | 103.8° | 102.1° |
| C3' | C3 | H2' | 109.4° | 111.0° |
| C3 | C3' | H3' | 110.6° | 110.4° |
| C4' | O4' | C2 | 105.2° | 106.9° |
| O4' | C4' | H4' | 113.9° | 109.8° |
| O4' | C2 | C3 | 100.2° | 103.7° |
| O4' | C2 | N9 | 111.2° | 110.6° |
| O4' | C2 | H1' | 112.8° | 110.6° |
| O2' | C3 | C2 | 112.3° | 110.9° |
| O2' | C3 | H2' | 110.5° | 110.8° |
| C3 | O2' | HO2' | 109.5° | 114.0° |
| C3 | C2 | N9 | 109.5° | 110.6° |
| C3 | C2 | H1' | 110.8° | 110.6° |
| C2 | C3 | H2' | 109.3° | 110.9° |
| C2 | N9 | C8 | 128.3° | 126.3° |
| C2 | N9 | C1' | 123.6° | 126.3° |
| N9 | C2 | H1' | 111.7° | 110.5° |
| N9 | C8 | N7 | 108.2° | 109.8° |
| C8 | N9 | C1' | 107.9° | 107.4° |
| N9 | C8 | H8 | 125.9° | 125.0° |
| C8 | N7 | C11 | 122.1° | 125.3° |
| C8 | N7 | C1 | 107.8° | 109.4° |
| N7 | C8 | H8 | 125.9° | 125.1° |
| N9 | C1' | N3 | 129.4° | 134.2° |
| N9 | C1' | C1 | 108.6° | 106.1° |
| C13 | C14 | C12 | 121.0° | 120.1° |
| C14 | C13 | C15 | 119.4° | 120.0° |
| C14 | C13 | H13 | 120.3° | 120.0° |
| C13 | C14 | H14 | 119.5° | 119.9° |
| C14 | C12 | C11 | 120.5° | 120.0° |
| C14 | C12 | C16 | 119.1° | 120.1° |
| C12 | C14 | H14 | 119.5° | 120.0° |
| C13 | C15 | F1 | 120.1° | 120.1° |
| C13 | C15 | C17 | 119.8° | 119.9° |
| C15 | C13 | H13 | 120.3° | 120.0° |
| C11 | N7 | C1 | 130.2° | 125.3° |
| N7 | C11 | C12 | 111.4° | 109.5° |
| N7 | C11 | H11 | 109.0° | 109.5° |
| N7 | C11 | H12 | 109.0° | 109.5° |
| N7 | C1 | C1' | 107.4° | 107.2° |
| N7 | C1 | C6 | 133.1° | 134.1° |
| N3 | C1' | C1 | 121.9° | 119.7° |
| C1' | N3 | C2' | 120.9° | 121.1° |
| C1' | C1 | C6 | 119.4° | 118.6° |
| C11 | C12 | C16 | 120.4° | 119.9° |
| C12 | C11 | H11 | 109.0° | 109.5° |
| C12 | C11 | H12 | 109.0° | 109.5° |
| C12 | C16 | C17 | 120.3° | 120.0° |
| C12 | C16 | H15 | 119.8° | 120.0° |
| N3 | C2' | N1 | 120.4° | 119.0° |
| N3 | C2' | N4 | 119.0° | 121.9° |
| C1 | C6 | N4 | 120.0° | 118.3° |
| C1 | C6 | OP1 | 121.9° | 120.9° |
| F1 | C15 | C17 | 120.1° | 120.1° |
| C15 | C17 | C16 | 120.3° | 120.0° |
| C15 | C17 | F2 | 119.9° | 120.0° |
| C16 | C17 | F2 | 119.8° | 120.0° |
| C17 | C16 | H15 | 119.9° | 120.0° |
| N1 | C2' | N4 | 120.6° | 119.1° |
| C2' | N1 | H21 | 120.0° | 120.0° |
| C2' | N1 | H22 | 120.0° | 120.1° |
| C2' | N4 | C6 | 118.7° | 120.4° |
| C2' | N4 | H1 | 120.6° | 119.8° |
| N4 | C6 | OP1 | 118.1° | 120.8° |
| C6 | N4 | H1 | 120.7° | 119.8° |
| H21 | N1 | H22 | 120.0° | 119.9° |
| H5' | C5' | H5'' | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P | OP3 | O5' | 107.3° | 120.0° |
| O1 | P | OP3 | OP2 | 122.9° | 120.0° |
| O1 | P | O5' | OP2 | 126.7° | 120.0° |
| O1 | P | O5' | C5' | 72.6° | 55.0° |
| O1 | P | OP3 | HOP3 | 0.0° | 60.0° |
| O1 | P | OP2 | HOP2 | 0.0° | 180.0° |
| OP3 | P | O5' | OP2 | 124.8° | 120.0° |
| OP3 | P | O5' | C5' | 178.8° | 175.1° |
| OP3 | P | OP2 | HOP2 | 116.9° | 59.9° |
| P | O5' | C5' | C4' | 80.2° | 180.0° |
| P | O5' | C5' | H5' | 159.4° | 60.0° |
| P | O5' | C5' | H5'' | 40.2° | 60.1° |
| O5' | P | OP3 | HOP3 | 107.3° | 180.0° |
| O5' | P | OP2 | HOP2 | 120.8° | 60.0° |
| OP2 | P | O5' | C5' | 54.0° | 65.0° |
| OP2 | P | OP3 | HOP3 | 122.9° | 60.1° |
| O5' | C5' | C4' | H5' | 120.4° | 120.0° |
| O5' | C5' | C4' | H5'' | 120.4° | 119.9° |
| O5' | C5' | C4' | C3' | 179.0° | 175.0° |
| O5' | C5' | C4' | O4' | 67.8° | 67.0° |
| O5' | C5' | C4' | H4' | 58.4° | 54.0° |
| O5' | C5' | H5' | H5'' | 118.8° | 120.0° |
| C5' | C4' | C3' | O3' | 106.7° | 119.7° |
| C5' | C4' | C3' | O4' | 113.9° | 119.5° |
| C5' | C4' | C3' | H4' | 122.8° | 121.1° |
| C5' | C4' | C3' | C3 | 134.4° | 121.4° |
| C5' | C4' | O4' | H4' | 125.1° | 121.1° |
| C5' | C4' | O4' | C2 | 158.4° | 145.7° |
| C5' | C4' | C3' | H3' | 16.6° | 2.9° |
| C4' | C5' | H5' | H5'' | 118.9° | 120.0° |
| O3' | C3' | C4' | C3 | 118.9° | 118.8° |
| O3' | C3' | C4' | H3' | 123.3° | 122.6° |
| O3' | C3' | C3 | H3' | 125.6° | 122.7° |
| O3' | C3' | C4' | O4' | 139.3° | 120.7° |
| O3' | C3' | C3 | O2' | 12.9° | 20.3° |
| O3' | C3' | C3 | C2 | 108.1° | 97.9° |
| O3' | C3' | C3 | H2' | 135.4° | 143.9° |
| O3' | C3' | C4' | H4' | 16.1° | 1.4° |
| C4' | C3' | C3 | H3' | 117.7° | 118.6° |
| C3' | C4' | O4' | H4' | 121.9° | 119.4° |
| C3' | C4' | O4' | C2 | 45.4° | 26.2° |
| C4' | C3' | C3 | O2' | 129.6° | 139.1° |
| C4' | C3' | C3 | C2 | 8.6° | 20.9° |
| C4' | C3' | C3 | H2' | 107.9° | 97.3° |
| C3' | C4' | C5' | H5' | 58.6° | 55.0° |
| C3' | C4' | C5' | H5'' | 60.7° | 65.0° |
| C4' | C3' | O3' | HO3' | 180.0° | 180.0° |
| C3 | C3' | C4' | O4' | 20.5° | 1.9° |
| C3' | C3 | C2 | O4' | 34.6° | 36.9° |
| C3' | C3 | O2' | C2 | 115.9° | 112.7° |
| C3' | C3 | O2' | H2' | 121.8° | 123.7° |
| C3' | C3 | C2 | H2' | 116.6° | 118.3° |
| C3' | C3 | C2 | N9 | 151.6° | 155.5° |
| C3' | C3 | C2 | H1' | 84.8° | 81.6° |
| C3 | C3' | C4' | H4' | 102.8° | 117.4° |
| C3' | C3 | O2' | HO2' | 180.0° | 67.3° |
| C3 | C3' | O3' | HO3' | 67.3° | 65.2° |
| C4' | O4' | C2 | C3 | 50.0° | 39.8° |
| C4' | O4' | C2 | N9 | 165.8° | 158.4° |
| C4' | O4' | C2 | H1' | 67.8° | 78.8° |
| O4' | C4' | C3' | H3' | 97.4° | 116.6° |
| O4' | C4' | C5' | H5' | 52.5° | 173.0° |
| O4' | C4' | C5' | H5'' | 171.8° | 52.9° |
| O4' | C2 | C3 | O2' | 154.9° | 155.1° |
| O4' | C2 | C3 | N9 | 117.0° | 118.6° |
| O4' | C2 | C3 | H1' | 119.3° | 118.6° |
| O4' | C2 | N9 | H1' | 127.0° | 122.8° |
| O4' | C2 | N9 | C8 | 48.1° | 21.5° |
| O4' | C2 | N9 | C1' | 137.4° | 159.1° |
| O4' | C2 | C3 | H2' | 82.1° | 81.3° |
| C2 | O4' | C4' | H4' | 76.5° | 93.1° |
| O2' | C3 | C2 | H2' | 123.0° | 123.5° |
| O2' | C3 | C2 | N9 | 88.1° | 86.3° |
| O2' | C3 | C2 | H1' | 35.6° | 36.6° |
| O2' | C3 | C3' | H3' | 112.7° | 102.3° |
| C3 | C2 | N9 | H1' | 123.1° | 122.9° |
| C3 | C2 | N9 | C8 | 61.7° | 92.8° |
| C3 | C2 | N9 | C1' | 112.7° | 86.6° |
| C2 | C3 | C3' | H3' | 126.3° | 139.5° |
| C2 | C3 | O2' | HO2' | 64.1° | 180.0° |
| C2 | N9 | C8 | C1' | 175.1° | 179.5° |
| C2 | N9 | C8 | N7 | 177.8° | 179.9° |
| C2 | N9 | C1' | N3 | 5.2° | 0.2° |
| C2 | N9 | C1' | C1 | 178.3° | 179.8° |
| N9 | C2 | C3 | H2' | 35.0° | 37.3° |
| C2 | N9 | C8 | H8 | 2.2° | 0.0° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | C11 | 177.6° | 180.0° |
| N9 | C8 | N7 | C1 | 1.4° | 0.4° |
| C8 | N9 | C1' | N3 | 179.4° | 179.7° |
| C8 | N9 | C1' | C1 | 2.9° | 0.3° |
| C8 | N9 | C2 | H1' | 175.2° | 144.3° |
| N7 | C8 | N9 | C1' | 2.7° | 0.4° |
| C8 | N7 | C11 | C1 | 178.7° | 179.5° |
| C8 | N7 | C1 | C1' | 0.4° | 0.2° |
| C8 | N7 | C11 | C12 | 92.2° | 95.0° |
| C8 | N7 | C1 | C6 | 179.3° | 180.0° |
| C8 | N7 | C11 | H11 | 28.1° | 145.0° |
| C8 | N7 | C11 | H12 | 147.5° | 25.0° |
| N9 | C1' | C1 | N7 | 2.0° | 0.1° |
| N9 | C1' | N3 | C1 | 176.1° | 180.0° |
| N9 | C1' | N3 | C2' | 178.3° | 180.0° |
| N9 | C1' | C1 | C6 | 178.9° | 179.7° |
| C1' | N9 | C2 | H1' | 10.4° | 36.3° |
| C1' | N9 | C8 | H8 | 177.4° | 179.5° |
| C13 | C14 | C12 | H14 | 180.0° | 180.0° |
| C14 | C13 | C15 | H13 | 180.0° | 179.7° |
| C13 | C14 | C12 | C11 | 179.4° | 180.0° |
| C13 | C14 | C12 | C16 | 0.8° | 0.3° |
| C14 | C13 | C15 | F1 | 179.9° | 179.7° |
| C14 | C13 | C15 | C17 | 0.0° | 0.2° |
| C12 | C14 | C13 | C15 | 0.3° | 0.0° |
| C14 | C12 | C11 | N7 | 100.3° | 89.7° |
| C14 | C12 | C11 | C16 | 178.6° | 179.7° |
| C14 | C12 | C16 | C17 | 0.9° | 0.3° |
| C14 | C12 | C11 | H11 | 20.0° | 30.3° |
| C14 | C12 | C11 | H12 | 139.5° | 150.3° |
| C12 | C14 | C13 | H13 | 179.7° | 179.7° |
| C14 | C12 | C16 | H15 | 179.0° | 179.7° |
| C13 | C15 | F1 | C17 | 179.9° | 180.0° |
| C13 | C15 | C17 | C16 | 0.1° | 0.2° |
| C13 | C15 | C17 | F2 | 180.0° | 180.0° |
| C15 | C13 | C14 | H14 | 179.7° | 180.0° |
| C11 | N7 | C1 | C1' | 179.2° | 179.8° |
| N7 | C11 | C12 | H11 | 120.3° | 120.0° |
| N7 | C11 | C12 | H12 | 120.3° | 120.0° |
| N7 | C11 | C12 | C16 | 81.2° | 90.0° |
| C11 | N7 | C1 | C6 | 1.9° | 0.4° |
| C11 | N7 | C8 | H8 | 2.4° | 0.0° |
| N7 | C11 | H11 | H12 | 119.1° | 120.0° |
| N7 | C1 | C1' | N3 | 178.9° | 179.9° |
| N7 | C1 | C1' | C6 | 179.1° | 179.8° |
| C1 | N7 | C11 | C12 | 86.5° | 85.4° |
| N7 | C1 | C6 | N4 | 180.0° | 179.9° |
| N7 | C1 | C6 | OP1 | 0.6° | 0.0° |
| C1 | N7 | C8 | H8 | 178.6° | 179.6° |
| C1 | N7 | C11 | H11 | 153.2° | 34.5° |
| C1 | N7 | C11 | H12 | 33.8° | 154.6° |
| N3 | C1' | C1 | C6 | 2.1° | 0.3° |
| C1' | N3 | C2' | N1 | 178.5° | 180.0° |
| C1' | N3 | C2' | N4 | 1.4° | 0.2° |
| C1 | C1' | N3 | C2' | 2.2° | 0.0° |
| C1' | C1 | C6 | N4 | 1.3° | 0.3° |
| C1' | C1 | C6 | OP1 | 179.4° | 179.8° |
| C11 | C12 | C16 | C17 | 179.5° | 180.0° |
| C12 | C11 | H11 | H12 | 119.1° | 120.0° |
| C11 | C12 | C14 | H14 | 0.7° | 0.0° |
| C11 | C12 | C16 | H15 | 0.5° | 0.1° |
| C12 | C16 | C17 | C15 | 0.6° | 0.1° |
| C12 | C16 | C17 | H15 | 180.0° | 179.9° |
| C12 | C16 | C17 | F2 | 179.5° | 179.7° |
| C16 | C12 | C11 | H11 | 158.5° | 150.0° |
| C16 | C12 | C11 | H12 | 39.1° | 30.0° |
| C16 | C12 | C14 | H14 | 179.2° | 179.7° |
| N3 | C2' | N1 | N4 | 179.8° | 179.8° |
| N3 | C2' | N4 | C6 | 0.6° | 0.2° |
| N3 | C2' | N1 | H21 | 0.0° | 179.8° |
| N3 | C2' | N1 | H22 | 180.0° | 0.2° |
| N3 | C2' | N4 | H1 | 179.4° | 179.8° |
| C1 | C6 | N4 | C2' | 0.5° | 0.1° |
| C1 | C6 | N4 | OP1 | 179.3° | 179.9° |
| C1 | C6 | N4 | H1 | 179.5° | 180.0° |
| F1 | C15 | C17 | C16 | 179.9° | 179.8° |
| F1 | C15 | C17 | F2 | 0.1° | 0.0° |
| F1 | C15 | C13 | H13 | 0.1° | 0.0° |
| C15 | C17 | C16 | F2 | 179.9° | 179.8° |
| C17 | C15 | C13 | H13 | 180.0° | 180.0° |
| C15 | C17 | C16 | H15 | 179.4° | 180.0° |
| N1 | C2' | N4 | C6 | 179.2° | 180.0° |
| C2' | N1 | H21 | H22 | 180.0° | 180.0° |
| N1 | C2' | N4 | H1 | 0.7° | 0.0° |
| C2' | N4 | C6 | H1 | 180.0° | 179.9° |
| C2' | N4 | C6 | OP1 | 179.9° | 180.0° |
| N4 | C2' | N1 | H21 | 179.8° | 0.0° |
| N4 | C2' | N1 | H22 | 0.1° | 180.0° |
| F2 | C17 | C16 | H15 | 0.5° | 0.2° |
| OP1 | C6 | N4 | H1 | 0.1° | 0.1° |
| H1' | C2 | C3 | H2' | 158.6° | 160.1° |
| H2' | C3 | C3' | H3' | 9.8° | 21.3° |
| H2' | C3 | O2' | HO2' | 58.2° | 56.4° |
| H3' | C3' | C4' | H4' | 139.4° | 124.1° |
| H3' | C3' | O3' | HO3' | 57.5° | 57.4° |
| H4' | C4' | C5' | H5' | 178.7° | 66.0° |
| H4' | C4' | C5' | H5'' | 62.0° | 173.9° |
| H13 | C13 | C14 | H14 | 0.3° | 0.3° |
