2U3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C7 | sing | 1.38Å | 1.36Å | |
| C7 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| C7 | S6 | sing | 1.76Å | 1.72Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.37Å | Aromatic |
| O28 | N23 | sing | 1.42Å | 1.40Å | |
| N23 | C24 | sing | 1.36Å | 1.37Å | |
| N23 | C22 | sing | 1.35Å | 1.38Å | |
| C24 | C25 | doub | 1.35Å | 1.34Å | |
| C21 | C22 | sing | 1.51Å | 1.49Å | |
| C21 | O20 | sing | 1.43Å | 1.43Å | |
| S6 | C5 | sing | 1.76Å | 1.71Å | Aromatic |
| C22 | C27 | doub | 1.35Å | 1.34Å | |
| C25 | O30 | sing | 1.36Å | 1.38Å | |
| C25 | C26 | sing | 1.42Å | 1.48Å | |
| N11 | O20 | sing | 1.42Å | 1.40Å | |
| N11 | C9 | doub | 1.30Å | 1.29Å | |
| C27 | C26 | sing | 1.41Å | 1.48Å | |
| C4 | C9 | sing | 1.48Å | 1.44Å | |
| C4 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| C26 | O29 | doub | 1.22Å | 1.22Å | |
| C9 | C10 | sing | 1.48Å | 1.50Å | |
| O18 | S16 | doub | 1.42Å | 1.45Å | |
| O | C | sing | 1.43Å | 1.41Å | |
| N | C10 | sing | 1.35Å | 1.38Å | |
| N | CA | sing | 1.46Å | 1.44Å | |
| C10 | O12 | doub | 1.22Å | 1.22Å | |
| S16 | O15 | sing | 1.52Å | 1.63Å | |
| S16 | O17 | doub | 1.42Å | 1.45Å | |
| S16 | O19 | sing | 1.52Å | 1.44Å | |
| O15 | N1 | sing | 1.46Å | 1.46Å | |
| C14 | C2 | sing | 1.53Å | 1.51Å | |
| C | CA | sing | 1.53Å | 1.49Å | |
| CA | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | C13 | sing | 1.53Å | 1.50Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| N1 | H6 | sing | 1.01Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| N8 | H9 | sing | 0.97Å | 1.00Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| O28 | H20 | sing | 0.97Å | 0.95Å | |
| O30 | H21 | sing | 0.97Å | 0.95Å | |
| O19 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C7 | N3 | 125.4° | 125.3° |
| N8 | C7 | S6 | 120.4° | 125.2° |
| C7 | N8 | H8 | 109.5° | 120.0° |
| C7 | N8 | H9 | 109.5° | 120.0° |
| N3 | C7 | S6 | 114.2° | 109.5° |
| C7 | N3 | C4 | 111.1° | 116.9° |
| C7 | S6 | C5 | 90.0° | 90.1° |
| N3 | C4 | C9 | 120.8° | 122.4° |
| N3 | C4 | C5 | 114.9° | 115.2° |
| O28 | N23 | C24 | 119.2° | 119.3° |
| O28 | N23 | C22 | 121.0° | 119.2° |
| N23 | O28 | H20 | 109.5° | 114.0° |
| C24 | N23 | C22 | 119.8° | 121.5° |
| N23 | C24 | C25 | 124.1° | 120.6° |
| N23 | C24 | H18 | 117.9° | 119.7° |
| N23 | C22 | C21 | 117.7° | 119.6° |
| N23 | C22 | C27 | 122.9° | 120.7° |
| C24 | C25 | O30 | 124.5° | 120.4° |
| C24 | C25 | C26 | 117.0° | 119.2° |
| C25 | C24 | H18 | 117.9° | 119.7° |
| C22 | C21 | O20 | 109.6° | 109.5° |
| C21 | C22 | C27 | 119.4° | 119.6° |
| C22 | C21 | H16 | 109.5° | 109.5° |
| C22 | C21 | H17 | 109.4° | 109.5° |
| C21 | O20 | N11 | 107.2° | 114.0° |
| O20 | C21 | H16 | 109.4° | 109.4° |
| O20 | C21 | H17 | 109.4° | 109.5° |
| S6 | C5 | C4 | 109.7° | 108.3° |
| S6 | C5 | H7 | 125.1° | 125.9° |
| C22 | C27 | C26 | 118.0° | 119.4° |
| C22 | C27 | H19 | 121.0° | 120.3° |
| O30 | C25 | C26 | 118.4° | 120.5° |
| C25 | O30 | H21 | 109.5° | 114.0° |
| C25 | C26 | C27 | 118.1° | 118.6° |
| C25 | C26 | O29 | 121.6° | 120.7° |
| O20 | N11 | C9 | 111.4° | 120.0° |
| N11 | C9 | C4 | 118.3° | 120.0° |
| N11 | C9 | C10 | 119.9° | 120.0° |
| C27 | C26 | O29 | 120.2° | 120.6° |
| C26 | C27 | H19 | 121.0° | 120.3° |
| C9 | C4 | C5 | 124.2° | 122.4° |
| C4 | C9 | C10 | 121.7° | 120.0° |
| C4 | C5 | H7 | 125.2° | 125.9° |
| C9 | C10 | N | 114.2° | 120.0° |
| C9 | C10 | O12 | 117.4° | 120.0° |
| O18 | S16 | O15 | 102.0° | 106.4° |
| O18 | S16 | O17 | 113.6° | 123.2° |
| O18 | S16 | O19 | 116.8° | 106.4° |
| O | C | CA | 125.2° | 109.5° |
| O | C | H3 | 105.4° | 109.4° |
| O | C | H4 | 105.4° | 109.5° |
| C | O | H5 | 109.5° | 114.0° |
| C10 | N | CA | 117.8° | 120.0° |
| N | C10 | O12 | 128.4° | 120.0° |
| C10 | N | H1 | 121.1° | 120.0° |
| N | CA | C | 102.2° | 109.5° |
| N | CA | C2 | 117.2° | 109.5° |
| CA | N | H1 | 121.1° | 120.0° |
| N | CA | H2 | 108.3° | 109.5° |
| O15 | S16 | O17 | 103.3° | 106.4° |
| O15 | S16 | O19 | 103.4° | 107.2° |
| S16 | O15 | N1 | 110.5° | 114.0° |
| O17 | S16 | O19 | 115.0° | 106.4° |
| S16 | O19 | H22 | 109.5° | 114.0° |
| O15 | N1 | C2 | 111.4° | 111.0° |
| O15 | N1 | H6 | 109.0° | 111.0° |
| C14 | C2 | CA | 114.2° | 109.4° |
| C14 | C2 | N1 | 110.1° | 109.5° |
| C14 | C2 | C13 | 107.2° | 109.5° |
| C2 | C14 | H13 | 109.5° | 109.4° |
| C2 | C14 | H14 | 109.5° | 109.5° |
| C2 | C14 | H15 | 109.5° | 109.5° |
| C | CA | C2 | 113.8° | 109.4° |
| C | CA | H2 | 107.7° | 109.5° |
| CA | C | H3 | 105.4° | 109.5° |
| CA | C | H4 | 105.4° | 109.5° |
| CA | C2 | N1 | 115.6° | 109.5° |
| CA | C2 | C13 | 106.3° | 109.4° |
| C2 | CA | H2 | 107.2° | 109.5° |
| N1 | C2 | C13 | 102.4° | 109.5° |
| C2 | N1 | H6 | 109.0° | 111.1° |
| C2 | C13 | H10 | 109.5° | 109.5° |
| C2 | C13 | H11 | 109.5° | 109.5° |
| C2 | C13 | H12 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H8 | N8 | H9 | 109.5° | 120.0° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H12 | 109.4° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.4° |
| H13 | C14 | H14 | 109.4° | 109.5° |
| H13 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H16 | C21 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C7 | N3 | S6 | 179.8° | 179.9° |
| N8 | C7 | N3 | C4 | 179.6° | 179.9° |
| N8 | C7 | S6 | C5 | 179.8° | 180.0° |
| C7 | N8 | H8 | H9 | 120.0° | 179.8° |
| N3 | C7 | S6 | C5 | 0.0° | 0.0° |
| C7 | N3 | C4 | C9 | 179.0° | 180.0° |
| C7 | N3 | C4 | C5 | 0.3° | 0.1° |
| N3 | C7 | N8 | H8 | 0.0° | 0.1° |
| N3 | C7 | N8 | H9 | 120.0° | 179.9° |
| S6 | C7 | N3 | C4 | 0.2° | 0.0° |
| C7 | S6 | C5 | C4 | 0.1° | 0.1° |
| C7 | S6 | C5 | H7 | 179.9° | 180.0° |
| S6 | C7 | N8 | H8 | 179.8° | 180.0° |
| S6 | C7 | N8 | H9 | 59.8° | 0.2° |
| N3 | C4 | C5 | S6 | 0.3° | 0.1° |
| N3 | C4 | C9 | N11 | 0.7° | 171.6° |
| N3 | C4 | C9 | C5 | 178.6° | 179.9° |
| N3 | C4 | C9 | C10 | 177.2° | 8.4° |
| N3 | C4 | C5 | H7 | 179.7° | 180.0° |
| O28 | N23 | C24 | C22 | 179.5° | 180.0° |
| O28 | N23 | C24 | C25 | 179.3° | 180.0° |
| O28 | N23 | C22 | C21 | 0.7° | 0.0° |
| O28 | N23 | C22 | C27 | 179.6° | 179.7° |
| O28 | N23 | C24 | H18 | 0.6° | 0.0° |
| N23 | C24 | C25 | H18 | 180.0° | 180.0° |
| C24 | N23 | C22 | C21 | 179.8° | 180.0° |
| C24 | N23 | C22 | C27 | 0.2° | 0.2° |
| N23 | C24 | C25 | O30 | 179.8° | 179.9° |
| N23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C24 | N23 | O28 | H20 | 180.0° | 0.0° |
| C22 | N23 | C24 | C25 | 0.2° | 0.0° |
| N23 | C22 | C21 | C27 | 179.6° | 179.8° |
| N23 | C22 | C21 | O20 | 144.3° | 174.4° |
| N23 | C22 | C27 | C26 | 0.5° | 0.5° |
| N23 | C22 | C21 | H16 | 24.2° | 65.7° |
| N23 | C22 | C21 | H17 | 95.7° | 54.3° |
| C22 | N23 | C24 | H18 | 179.9° | 180.0° |
| N23 | C22 | C27 | H19 | 179.5° | 179.8° |
| C22 | N23 | O28 | H20 | 0.5° | 179.9° |
| C24 | C25 | O30 | C26 | 179.8° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.2° |
| C24 | C25 | C26 | O29 | 179.7° | 179.9° |
| C24 | C25 | O30 | H21 | 179.8° | 180.0° |
| C22 | C21 | O20 | H16 | 120.0° | 120.0° |
| C22 | C21 | O20 | H17 | 120.0° | 120.0° |
| C22 | C21 | O20 | N11 | 97.6° | 175.0° |
| C21 | C22 | C27 | C26 | 179.8° | 179.7° |
| C22 | C21 | H16 | H17 | 120.0° | 120.0° |
| C21 | C22 | C27 | H19 | 0.1° | 0.0° |
| O20 | C21 | C22 | C27 | 36.1° | 5.4° |
| C21 | O20 | N11 | C9 | 161.0° | 174.9° |
| O20 | C21 | H16 | H17 | 119.9° | 120.0° |
| S6 | C5 | C4 | C9 | 178.9° | 180.0° |
| S6 | C5 | C4 | H7 | 180.0° | 179.9° |
| C22 | C27 | C26 | C25 | 0.6° | 0.5° |
| C22 | C27 | C26 | H19 | 180.0° | 179.7° |
| C22 | C27 | C26 | O29 | 179.4° | 179.7° |
| C27 | C22 | C21 | H16 | 156.1° | 114.5° |
| C27 | C22 | C21 | H17 | 83.9° | 125.4° |
| O30 | C25 | C26 | C27 | 179.9° | 179.8° |
| O30 | C25 | C26 | O29 | 0.1° | 0.0° |
| O30 | C25 | C24 | H18 | 0.2° | 0.1° |
| C25 | C26 | C27 | O29 | 180.0° | 179.8° |
| C26 | C25 | C24 | H18 | 180.0° | 180.0° |
| C25 | C26 | C27 | H19 | 179.4° | 179.8° |
| C26 | C25 | O30 | H21 | 0.1° | 0.1° |
| O20 | N11 | C9 | C4 | 178.9° | 174.3° |
| O20 | N11 | C9 | C10 | 0.9° | 5.7° |
| N11 | O20 | C21 | H16 | 142.3° | 55.0° |
| N11 | O20 | C21 | H17 | 22.4° | 65.0° |
| N11 | C9 | C4 | C10 | 177.9° | 180.0° |
| N11 | C9 | C4 | C5 | 179.2° | 8.3° |
| N11 | C9 | C10 | N | 89.0° | 173.7° |
| N11 | C9 | C10 | O12 | 88.7° | 6.4° |
| C4 | C9 | C10 | N | 88.8° | 6.3° |
| C4 | C9 | C10 | O12 | 93.5° | 173.6° |
| C9 | C4 | C5 | H7 | 1.1° | 0.1° |
| C5 | C4 | C9 | C10 | 1.4° | 171.7° |
| O29 | C26 | C27 | H19 | 0.5° | 0.0° |
| C9 | C10 | N | O12 | 177.4° | 180.0° |
| C9 | C10 | N | CA | 172.8° | 175.0° |
| C9 | C10 | N | H1 | 7.2° | 4.7° |
| O18 | S16 | O15 | O17 | 118.1° | 132.9° |
| O18 | S16 | O15 | O19 | 121.6° | 113.5° |
| O18 | S16 | O17 | O19 | 138.3° | 123.0° |
| O18 | S16 | O15 | N1 | 168.1° | 38.6° |
| O18 | S16 | O19 | H22 | 137.0° | 66.5° |
| O | C | CA | N | 31.1° | 62.8° |
| O | C | CA | H3 | 122.1° | 119.9° |
| O | C | CA | H4 | 122.1° | 120.1° |
| O | C | CA | C2 | 96.3° | 57.3° |
| O | C | CA | H2 | 145.1° | 177.3° |
| O | C | H3 | H4 | 112.9° | 120.0° |
| C10 | N | CA | H1 | 180.0° | 179.7° |
| C10 | N | CA | C | 129.3° | 81.8° |
| C10 | N | CA | C2 | 105.5° | 158.2° |
| C10 | N | CA | H2 | 15.8° | 38.2° |
| CA | N | C10 | O12 | 9.8° | 5.0° |
| N | CA | C2 | C14 | 0.1° | 53.6° |
| N | CA | C | C2 | 127.4° | 120.0° |
| N | CA | C | H2 | 114.0° | 120.0° |
| N | CA | C2 | H2 | 121.9° | 120.0° |
| N | CA | C2 | N1 | 129.3° | 173.6° |
| N | CA | C2 | C13 | 117.9° | 66.4° |
| N | CA | C | H3 | 153.2° | 57.1° |
| N | CA | C | H4 | 91.0° | 177.2° |
| O12 | C10 | N | H1 | 170.3° | 175.3° |
| O15 | S16 | O17 | O19 | 112.0° | 114.1° |
| S16 | O15 | N1 | C2 | 141.7° | 180.0° |
| S16 | O15 | N1 | H6 | 21.5° | 56.0° |
| O15 | S16 | O19 | H22 | 111.8° | 180.0° |
| O17 | S16 | O15 | N1 | 50.0° | 171.5° |
| O17 | S16 | O19 | H22 | 0.0° | 66.5° |
| O19 | S16 | O15 | N1 | 70.3° | 74.9° |
| O15 | N1 | C2 | C14 | 64.5° | 60.0° |
| O15 | N1 | C2 | CA | 66.8° | 180.0° |
| O15 | N1 | C2 | H6 | 120.3° | 124.0° |
| O15 | N1 | C2 | C13 | 178.2° | 60.1° |
| C14 | C2 | CA | C | 119.1° | 66.5° |
| C14 | C2 | CA | N1 | 129.2° | 120.1° |
| C14 | C2 | CA | C13 | 118.0° | 119.9° |
| C14 | C2 | N1 | C13 | 113.7° | 120.0° |
| C14 | C2 | CA | H2 | 122.0° | 173.6° |
| C14 | C2 | N1 | H6 | 55.8° | 176.0° |
| C14 | C2 | C13 | H10 | 180.0° | 60.0° |
| C14 | C2 | C13 | H11 | 60.0° | 60.1° |
| C14 | C2 | C13 | H12 | 60.0° | 180.0° |
| C2 | C14 | H13 | H14 | 120.0° | 120.0° |
| C2 | C14 | H13 | H15 | 120.0° | 120.0° |
| C2 | C14 | H14 | H15 | 120.0° | 120.0° |
| C | CA | C2 | H2 | 118.9° | 120.0° |
| C | CA | C2 | N1 | 10.1° | 53.6° |
| C | CA | C2 | C13 | 122.9° | 173.6° |
| C | CA | N | H1 | 50.6° | 97.9° |
| CA | C | H3 | H4 | 113.0° | 120.1° |
| CA | C | O | H5 | 180.0° | 180.0° |
| CA | C2 | N1 | C13 | 115.1° | 120.0° |
| C2 | CA | N | H1 | 74.5° | 22.1° |
| C2 | CA | C | H3 | 25.9° | 177.2° |
| C2 | CA | C | H4 | 141.6° | 62.8° |
| CA | C2 | N1 | H6 | 173.0° | 56.0° |
| CA | C2 | C13 | H10 | 57.5° | 60.0° |
| CA | C2 | C13 | H11 | 62.5° | 180.0° |
| CA | C2 | C13 | H12 | 177.5° | 60.1° |
| CA | C2 | C14 | H13 | 180.0° | 72.9° |
| CA | C2 | C14 | H14 | 60.0° | 167.1° |
| CA | C2 | C14 | H15 | 60.0° | 47.2° |
| N1 | C2 | CA | H2 | 108.8° | 66.4° |
| N1 | C2 | C13 | H10 | 64.2° | 180.0° |
| N1 | C2 | C13 | H11 | 175.8° | 60.0° |
| N1 | C2 | C13 | H12 | 55.8° | 59.9° |
| N1 | C2 | C14 | H13 | 48.1° | 47.2° |
| N1 | C2 | C14 | H14 | 168.1° | 72.8° |
| N1 | C2 | C14 | H15 | 71.9° | 167.2° |
| C13 | C2 | CA | H2 | 4.0° | 53.6° |
| C13 | C2 | N1 | H6 | 57.9° | 63.9° |
| C2 | C13 | H10 | H11 | 120.0° | 120.0° |
| C2 | C13 | H10 | H12 | 120.0° | 120.1° |
| C2 | C13 | H11 | H12 | 120.0° | 120.0° |
| C13 | C2 | C14 | H13 | 62.5° | 167.2° |
| C13 | C2 | C14 | H14 | 57.5° | 47.2° |
| C13 | C2 | C14 | H15 | 177.5° | 72.7° |
| H1 | N | CA | H2 | 164.2° | 142.1° |
| H2 | CA | C | H3 | 92.8° | 62.8° |
| H2 | CA | C | H4 | 23.0° | 57.2° |
| H3 | C | O | H5 | 57.9° | 60.1° |
| H4 | C | O | H5 | 57.8° | 59.9° |
| H10 | C13 | H11 | H12 | 119.9° | 120.0° |
| H13 | C14 | H14 | H15 | 120.0° | 120.1° |
