93A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | S16 | doub | 1.42Å | 1.62Å | |
| S16 | O20 | doub | 1.42Å | 1.56Å | |
| S16 | N17 | sing | 1.66Å | 1.72Å | |
| S16 | N15 | sing | 1.67Å | 1.62Å | |
| N17 | C18 | sing | 1.35Å | 1.33Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | O19 | doub | 1.22Å | 1.22Å | |
| C18 | C13 | sing | 1.46Å | 1.52Å | |
| C13 | N12 | sing | 1.35Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| N12 | C11 | doub | 1.30Å | 1.41Å | Aromatic |
| C11 | N10 | sing | 1.37Å | 1.35Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | C14 | sing | 1.38Å | 1.37Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C14 | N10 | sing | 1.35Å | 1.33Å | Aromatic |
| N10 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | O1 | sing | 1.44Å | 1.44Å | |
| C5 | C4 | sing | 1.55Å | 1.49Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | C2 | sing | 1.45Å | 1.39Å | |
| C4 | O7 | sing | 1.43Å | 1.45Å | |
| C4 | C3 | sing | 1.55Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C3 | O6 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.54Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C2 | C5' | sing | 1.53Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5' | O5' | sing | 1.43Å | 1.32Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| O5' | P | sing | 1.61Å | 1.55Å | |
| P | O1P | doub | 1.48Å | 1.65Å | |
| P | O2P | sing | 1.61Å | 1.69Å | |
| P | O3P | sing | 1.61Å | 1.56Å | |
| O2P | H2P | sing | 0.97Å | 0.95Å | |
| O3P | H3P | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | S16 | O20 | 98.1° | 125.4° |
| O21 | S16 | N17 | 105.6° | 105.9° |
| O21 | S16 | N15 | 108.3° | 105.8° |
| O20 | S16 | N17 | 117.5° | 105.8° |
| O20 | S16 | N15 | 115.8° | 105.9° |
| N17 | S16 | N15 | 110.0° | 106.8° |
| S16 | N17 | C18 | 123.5° | 120.9° |
| S16 | N17 | H17 | 118.3° | 119.6° |
| S16 | N15 | C14 | 118.3° | 116.2° |
| S16 | N15 | H15 | 106.6° | 122.0° |
| C18 | N17 | H17 | 118.3° | 119.6° |
| N17 | C18 | O19 | 125.2° | 120.1° |
| N17 | C18 | C13 | 117.4° | 119.8° |
| O19 | C18 | C13 | 117.4° | 120.1° |
| C18 | C13 | N12 | 120.6° | 129.5° |
| C18 | C13 | C14 | 123.7° | 123.5° |
| N12 | C13 | C14 | 115.6° | 107.0° |
| C13 | N12 | C11 | 93.2° | 109.1° |
| C13 | C14 | N15 | 126.7° | 122.0° |
| C13 | C14 | N10 | 108.7° | 106.9° |
| N12 | C11 | N10 | 121.3° | 109.6° |
| N12 | C11 | H11 | 119.4° | 125.2° |
| N10 | C11 | H11 | 119.3° | 125.2° |
| C11 | N10 | C14 | 101.2° | 107.4° |
| C11 | N10 | C5 | 132.5° | 126.3° |
| C14 | N15 | H15 | 106.6° | 121.8° |
| N15 | C14 | N10 | 124.7° | 131.1° |
| C14 | N10 | C5 | 126.3° | 126.3° |
| N10 | C5 | O1 | 106.4° | 110.5° |
| N10 | C5 | C4 | 112.4° | 110.3° |
| N10 | C5 | H5 | 109.1° | 110.4° |
| O1 | C5 | C4 | 108.0° | 104.8° |
| O1 | C5 | H5 | 113.4° | 110.4° |
| C5 | O1 | C2 | 105.1° | 105.4° |
| C4 | C5 | H5 | 107.6° | 110.3° |
| C5 | C4 | O7 | 108.7° | 110.6° |
| C5 | C4 | C3 | 102.0° | 104.0° |
| C5 | C4 | H4 | 116.2° | 110.5° |
| O1 | C2 | C3 | 110.9° | 104.7° |
| O1 | C2 | C5' | 109.2° | 110.4° |
| O1 | C2 | H2 | 106.9° | 110.4° |
| O7 | C4 | C3 | 113.6° | 110.5° |
| O7 | C4 | H4 | 105.1° | 110.5° |
| C4 | O7 | HO7 | 109.5° | 106.8° |
| C3 | C4 | H4 | 111.5° | 110.5° |
| C4 | C3 | O6 | 110.4° | 110.5° |
| C4 | C3 | C2 | 103.1° | 104.2° |
| C4 | C3 | H3 | 111.4° | 110.5° |
| O6 | C3 | C2 | 104.2° | 110.5° |
| O6 | C3 | H3 | 110.4° | 110.5° |
| C3 | O6 | HO6 | 109.5° | 106.8° |
| C2 | C3 | H3 | 116.9° | 110.5° |
| C3 | C2 | C5' | 103.5° | 110.7° |
| C3 | C2 | H2 | 112.4° | 110.3° |
| C5' | C2 | H2 | 113.9° | 110.3° |
| C2 | C5' | O5' | 137.2° | 109.5° |
| C2 | C5' | H5'1 | 94.9° | 109.5° |
| C2 | C5' | H5'2 | 101.1° | 109.4° |
| O5' | C5' | H5'1 | 94.9° | 109.5° |
| O5' | C5' | H5'2 | 101.1° | 109.5° |
| C5' | O5' | P | 159.2° | 106.8° |
| H5'1 | C5' | H5'2 | 134.8° | 109.5° |
| O5' | P | O1P | 108.1° | 109.5° |
| O5' | P | O2P | 109.4° | 109.5° |
| O5' | P | O3P | 95.8° | 109.5° |
| O1P | P | O2P | 109.9° | 109.5° |
| O1P | P | O3P | 118.9° | 109.5° |
| O2P | P | O3P | 113.6° | 109.5° |
| P | O2P | H2P | 109.5° | 106.8° |
| P | O3P | H3P | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | S16 | O20 | N17 | 112.3° | 123.4° |
| O21 | S16 | O20 | N15 | 114.8° | 123.4° |
| O21 | S16 | N17 | N15 | 116.6° | 112.4° |
| O21 | S16 | N17 | C18 | 108.9° | 85.0° |
| O21 | S16 | N17 | H17 | 71.1° | 95.0° |
| O21 | S16 | N15 | C14 | 108.1° | 75.9° |
| O21 | S16 | N15 | H15 | 132.0° | 104.3° |
| O20 | S16 | N17 | N15 | 135.3° | 112.5° |
| O20 | S16 | N17 | C18 | 143.1° | 140.0° |
| O20 | S16 | N17 | H17 | 36.9° | 40.1° |
| O20 | S16 | N15 | C14 | 143.0° | 149.1° |
| O20 | S16 | N15 | H15 | 23.1° | 30.7° |
| S16 | N17 | C18 | H17 | 180.0° | 180.0° |
| S16 | N17 | C18 | O19 | 175.6° | 174.7° |
| S16 | N17 | C18 | C13 | 4.9° | 5.3° |
| N17 | S16 | N15 | C14 | 6.9° | 36.6° |
| N17 | S16 | N15 | H15 | 113.1° | 143.2° |
| N15 | S16 | N17 | C18 | 7.7° | 27.5° |
| N15 | S16 | N17 | H17 | 172.2° | 152.6° |
| S16 | N15 | C14 | C13 | 4.2° | 25.0° |
| S16 | N15 | C14 | H15 | 120.0° | 179.8° |
| S16 | N15 | C14 | N10 | 176.4° | 153.9° |
| N17 | C18 | O19 | C13 | 179.5° | 180.0° |
| N17 | C18 | C13 | N12 | 178.6° | 168.1° |
| N17 | C18 | C13 | C14 | 0.9° | 12.5° |
| H17 | N17 | C18 | O19 | 4.5° | 5.2° |
| H17 | N17 | C18 | C13 | 175.1° | 174.8° |
| O19 | C18 | C13 | N12 | 1.0° | 11.9° |
| O19 | C18 | C13 | C14 | 179.5° | 167.5° |
| C18 | C13 | N12 | C14 | 179.6° | 179.4° |
| C18 | C13 | N12 | C11 | 179.8° | 179.3° |
| C18 | C13 | C14 | N15 | 0.6° | 1.4° |
| C18 | C13 | C14 | N10 | 180.0° | 179.4° |
| C13 | N12 | C11 | N10 | 0.1° | 0.1° |
| C13 | N12 | C11 | H11 | 179.8° | 180.0° |
| N12 | C13 | C14 | N15 | 179.0° | 179.1° |
| N12 | C13 | C14 | N10 | 0.5° | 0.1° |
| C14 | C13 | N12 | C11 | 0.2° | 0.1° |
| C13 | C14 | N10 | C11 | 0.5° | 0.0° |
| C13 | C14 | N15 | N10 | 179.4° | 178.9° |
| C13 | C14 | N15 | H15 | 115.8° | 154.8° |
| C13 | C14 | N10 | C5 | 179.1° | 179.7° |
| N12 | C11 | N10 | H11 | 180.0° | 180.0° |
| N12 | C11 | N10 | C14 | 0.4° | 0.0° |
| N12 | C11 | N10 | C5 | 178.9° | 179.8° |
| C11 | N10 | C14 | N15 | 179.0° | 179.0° |
| C11 | N10 | C14 | C5 | 178.6° | 179.8° |
| C11 | N10 | C5 | O1 | 97.4° | 20.4° |
| C11 | N10 | C5 | C4 | 20.6° | 95.0° |
| C11 | N10 | C5 | H5 | 139.8° | 142.8° |
| H11 | C11 | N10 | C14 | 179.6° | 180.0° |
| H11 | C11 | N10 | C5 | 1.1° | 0.3° |
| N15 | C14 | N10 | C5 | 0.4° | 1.2° |
| H15 | N15 | C14 | N10 | 63.6° | 26.3° |
| C14 | N10 | C5 | O1 | 80.8° | 159.9° |
| C14 | N10 | C5 | C4 | 161.3° | 84.7° |
| C14 | N10 | C5 | H5 | 42.0° | 37.5° |
| N10 | C5 | O1 | C4 | 120.8° | 118.8° |
| N10 | C5 | O1 | H5 | 120.0° | 122.4° |
| N10 | C5 | C4 | H5 | 120.2° | 122.2° |
| N10 | C5 | O1 | C2 | 150.3° | 159.3° |
| N10 | C5 | C4 | O7 | 88.8° | 98.4° |
| N10 | C5 | C4 | C3 | 151.0° | 142.9° |
| N10 | C5 | C4 | H4 | 29.5° | 24.3° |
| O1 | C5 | C4 | H5 | 122.8° | 118.8° |
| O1 | C5 | C4 | O7 | 154.2° | 142.7° |
| O1 | C5 | C4 | C3 | 33.9° | 24.0° |
| O1 | C5 | C4 | H4 | 87.5° | 94.6° |
| C5 | O1 | C2 | C3 | 12.8° | 40.4° |
| C5 | O1 | C2 | C5' | 126.2° | 159.5° |
| C5 | O1 | C2 | H2 | 110.1° | 78.3° |
| C4 | C5 | O1 | C2 | 29.4° | 40.5° |
| C5 | C4 | O7 | C3 | 112.8° | 114.7° |
| C5 | C4 | O7 | H4 | 125.1° | 122.7° |
| C5 | C4 | C3 | H4 | 124.7° | 118.6° |
| C5 | C4 | O7 | HO7 | 119.2° | 176.1° |
| C5 | C4 | C3 | O6 | 86.5° | 118.6° |
| C5 | C4 | C3 | C2 | 24.3° | 0.1° |
| C5 | C4 | C3 | H3 | 150.5° | 118.8° |
| H5 | C5 | O1 | C2 | 89.7° | 78.4° |
| H5 | C5 | C4 | O7 | 31.4° | 23.8° |
| H5 | C5 | C4 | C3 | 88.9° | 94.8° |
| H5 | C5 | C4 | H4 | 149.7° | 146.5° |
| O1 | C2 | C3 | C4 | 8.0° | 23.8° |
| O1 | C2 | C3 | O6 | 107.4° | 142.5° |
| O1 | C2 | C3 | C5' | 117.0° | 119.0° |
| O1 | C2 | C3 | H2 | 119.6° | 118.7° |
| O1 | C2 | C3 | H3 | 130.6° | 94.9° |
| O1 | C2 | C5' | H2 | 119.5° | 122.2° |
| O1 | C2 | C5' | O5' | 52.1° | 66.4° |
| O1 | C2 | C5' | H5'1 | 50.4° | 173.5° |
| O1 | C2 | C5' | H5'2 | 172.1° | 53.5° |
| O7 | C4 | C3 | H4 | 118.6° | 122.6° |
| O7 | C4 | C3 | O6 | 30.2° | 0.1° |
| O7 | C4 | C3 | C2 | 141.1° | 118.9° |
| O7 | C4 | C3 | H3 | 92.8° | 122.4° |
| C3 | C4 | O7 | HO7 | 6.4° | 61.4° |
| C4 | C3 | O6 | C2 | 110.1° | 114.8° |
| C4 | C3 | O6 | H3 | 123.6° | 122.6° |
| C4 | C3 | C2 | H3 | 122.6° | 118.7° |
| C4 | C3 | O6 | HO6 | 103.3° | 63.3° |
| C4 | C3 | C2 | C5' | 109.0° | 142.7° |
| C4 | C3 | C2 | H2 | 127.6° | 94.9° |
| H4 | C4 | O7 | HO7 | 115.8° | 61.1° |
| H4 | C4 | C3 | O6 | 148.8° | 122.7° |
| H4 | C4 | C3 | C2 | 100.4° | 118.6° |
| H4 | C4 | C3 | H3 | 25.8° | 0.1° |
| O6 | C3 | C2 | H3 | 122.1° | 122.6° |
| O6 | C3 | C2 | C5' | 135.6° | 98.5° |
| O6 | C3 | C2 | H2 | 12.3° | 23.8° |
| C2 | C3 | O6 | HO6 | 6.8° | 178.1° |
| C3 | C2 | C5' | H2 | 122.3° | 122.3° |
| C3 | C2 | C5' | O5' | 170.3° | 178.1° |
| C3 | C2 | C5' | H5'1 | 67.7° | 58.1° |
| C3 | C2 | C5' | H5'2 | 69.7° | 61.9° |
| H3 | C3 | O6 | HO6 | 133.1° | 59.3° |
| H3 | C3 | C2 | C5' | 13.5° | 24.1° |
| H3 | C3 | C2 | H2 | 109.8° | 146.4° |
| C2 | C5' | O5' | H5'1 | 102.5° | 120.0° |
| C2 | C5' | O5' | H5'2 | 120.0° | 119.9° |
| C2 | C5' | H5'1 | H5'2 | 110.8° | 119.9° |
| C2 | C5' | O5' | P | 143.6° | 180.0° |
| H2 | C2 | C5' | O5' | 67.4° | 55.8° |
| H2 | C2 | C5' | H5'1 | 169.9° | 64.2° |
| H2 | C2 | C5' | H5'2 | 52.6° | 175.8° |
| O5' | C5' | H5'1 | H5'2 | 110.9° | 120.0° |
| C5' | O5' | P | O1P | 167.4° | 55.0° |
| C5' | O5' | P | O2P | 47.8° | 175.0° |
| C5' | O5' | P | O3P | 69.7° | 65.0° |
| H5'1 | C5' | O5' | P | 113.9° | 60.0° |
| H5'2 | C5' | O5' | P | 23.6° | 60.0° |
| O5' | P | O1P | O2P | 119.3° | 120.0° |
| O5' | P | O1P | O3P | 107.5° | 120.0° |
| O5' | P | O2P | O3P | 105.6° | 120.0° |
| O5' | P | O2P | H2P | 168.3° | 180.0° |
| O5' | P | O3P | H3P | 37.2° | 60.0° |
| O1P | P | O2P | O3P | 135.9° | 120.0° |
| O1P | P | O2P | H2P | 73.2° | 60.0° |
| O1P | P | O3P | H3P | 151.5° | 180.0° |
| O2P | P | O3P | H3P | 76.8° | 60.0° |
| O3P | P | O2P | H2P | 62.6° | 60.0° |
