2U2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C5 | sing | 1.39Å | 1.38Å | |
| C5 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| C5 | S4 | sing | 1.76Å | 1.76Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| S4 | C3 | sing | 1.76Å | 1.76Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.49Å | |
| C2 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| N7 | O8 | sing | 1.42Å | 1.42Å | |
| N7 | C6 | doub | 1.30Å | 1.31Å | |
| O8 | C10 | sing | 1.43Å | 1.45Å | |
| C6 | C20 | sing | 1.48Å | 1.49Å | |
| O36 | C34 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | doub | 1.35Å | 1.38Å | |
| C12 | C13 | sing | 1.41Å | 1.43Å | |
| O27 | C23 | doub | 1.21Å | 1.21Å | |
| O17 | C13 | doub | 1.22Å | 1.23Å | |
| C11 | N16 | sing | 1.35Å | 1.38Å | |
| N21 | C20 | sing | 1.35Å | 1.35Å | |
| N21 | C22 | sing | 1.47Å | 1.47Å | |
| C34 | C29 | sing | 1.47Å | 1.46Å | |
| C34 | O35 | sing | 1.35Å | 1.22Å | |
| C20 | O28 | doub | 1.22Å | 1.22Å | |
| C13 | C14 | sing | 1.42Å | 1.43Å | |
| C30 | C29 | sing | 1.51Å | 1.52Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C29 | N24 | doub | 1.29Å | 1.29Å | |
| N24 | O25 | sing | 1.42Å | 1.41Å | |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C31 | C32 | sing | 1.51Å | 1.51Å | |
| O25 | C26 | sing | 1.43Å | 1.42Å | |
| C22 | C26 | sing | 1.53Å | 1.53Å | |
| N16 | O18 | sing | 1.42Å | 1.43Å | |
| N16 | C15 | sing | 1.36Å | 1.38Å | |
| C14 | C15 | doub | 1.35Å | 1.36Å | |
| C14 | O19 | sing | 1.36Å | 1.37Å | |
| C32 | O33 | doub | 1.21Å | 1.22Å | |
| C32 | O37 | sing | 1.34Å | 1.22Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H7 | sing | 1.09Å | 1.10Å | |
| C30 | H8 | sing | 1.09Å | 1.10Å | |
| C31 | H9 | sing | 1.09Å | 1.10Å | |
| C31 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| N9 | H14 | sing | 0.97Å | 1.00Å | |
| N9 | H15 | sing | 0.97Å | 1.00Å | |
| N21 | H16 | sing | 0.97Å | 1.00Å | |
| O35 | H17 | sing | 0.97Å | 0.95Å | |
| O37 | H18 | sing | 0.97Å | 0.95Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| O18 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C5 | N1 | 126.1° | 125.2° |
| N9 | C5 | S4 | 124.3° | 125.2° |
| C5 | N9 | H14 | 109.5° | 120.0° |
| C5 | N9 | H15 | 109.5° | 120.0° |
| N1 | C5 | S4 | 109.6° | 109.6° |
| C5 | N1 | C2 | 117.1° | 116.9° |
| C5 | S4 | C3 | 90.1° | 90.1° |
| N1 | C2 | C6 | 123.5° | 122.4° |
| N1 | C2 | C3 | 114.2° | 115.1° |
| S4 | C3 | C2 | 108.8° | 108.3° |
| S4 | C3 | H1 | 125.6° | 125.9° |
| C6 | C2 | C3 | 121.6° | 122.5° |
| C2 | C6 | N7 | 117.7° | 120.0° |
| C2 | C6 | C20 | 119.3° | 120.0° |
| C2 | C3 | H1 | 125.6° | 125.8° |
| O8 | N7 | C6 | 124.8° | 120.0° |
| N7 | O8 | C10 | 112.0° | 114.0° |
| N7 | C6 | C20 | 123.0° | 120.0° |
| O8 | C10 | C11 | 114.1° | 109.5° |
| O8 | C10 | H5 | 108.3° | 109.4° |
| O8 | C10 | H6 | 108.3° | 109.5° |
| C6 | C20 | N21 | 117.6° | 120.0° |
| C6 | C20 | O28 | 120.7° | 120.0° |
| O36 | C34 | C29 | 120.5° | 120.0° |
| O36 | C34 | O35 | 121.6° | 120.0° |
| C10 | C11 | C12 | 119.8° | 119.6° |
| C10 | C11 | N16 | 121.2° | 119.6° |
| C11 | C10 | H5 | 108.3° | 109.5° |
| C11 | C10 | H6 | 108.3° | 109.5° |
| C11 | C12 | C13 | 121.1° | 119.3° |
| C12 | C11 | N16 | 118.9° | 120.8° |
| C11 | C12 | H2 | 119.5° | 120.3° |
| C12 | C13 | O17 | 119.9° | 120.7° |
| C12 | C13 | C14 | 118.2° | 118.7° |
| C13 | C12 | H2 | 119.5° | 120.3° |
| O27 | C23 | C22 | 120.4° | 120.0° |
| O27 | C23 | H4 | 119.8° | 120.0° |
| O17 | C13 | C14 | 121.8° | 120.7° |
| C11 | N16 | O18 | 121.1° | 119.2° |
| C11 | N16 | C15 | 121.1° | 121.5° |
| C20 | N21 | C22 | 125.4° | 120.0° |
| N21 | C20 | O28 | 121.7° | 120.0° |
| C20 | N21 | H16 | 117.3° | 120.0° |
| N21 | C22 | C23 | 110.0° | 109.5° |
| N21 | C22 | C26 | 117.2° | 109.4° |
| N21 | C22 | H13 | 105.6° | 109.5° |
| C22 | N21 | H16 | 117.3° | 120.0° |
| C29 | C34 | O35 | 118.0° | 120.0° |
| C34 | C29 | C30 | 121.4° | 120.0° |
| C34 | C29 | N24 | 115.5° | 120.0° |
| C34 | O35 | H17 | 109.5° | 117.0° |
| C13 | C14 | C15 | 118.4° | 119.1° |
| C13 | C14 | O19 | 122.0° | 120.4° |
| C29 | C30 | C31 | 111.0° | 109.5° |
| C30 | C29 | N24 | 123.1° | 120.0° |
| C29 | C30 | H7 | 109.1° | 109.4° |
| C29 | C30 | H8 | 109.1° | 109.5° |
| C30 | C31 | C32 | 111.6° | 109.4° |
| C31 | C30 | H7 | 109.1° | 109.5° |
| C31 | C30 | H8 | 109.1° | 109.5° |
| C30 | C31 | H9 | 108.9° | 109.4° |
| C30 | C31 | H10 | 108.9° | 109.5° |
| C29 | N24 | O25 | 123.8° | 120.0° |
| N24 | O25 | C26 | 116.6° | 114.1° |
| C23 | C22 | C26 | 112.8° | 109.5° |
| C22 | C23 | H4 | 119.8° | 120.0° |
| C23 | C22 | H13 | 105.2° | 109.5° |
| C31 | C32 | O33 | 120.1° | 120.0° |
| C31 | C32 | O37 | 119.9° | 120.0° |
| C32 | C31 | H9 | 108.9° | 109.5° |
| C32 | C31 | H10 | 108.9° | 109.5° |
| O25 | C26 | C22 | 109.7° | 109.5° |
| O25 | C26 | H11 | 109.4° | 109.4° |
| O25 | C26 | H12 | 109.4° | 109.4° |
| C22 | C26 | H11 | 109.4° | 109.5° |
| C22 | C26 | H12 | 109.4° | 109.5° |
| C26 | C22 | H13 | 105.0° | 109.4° |
| O18 | N16 | C15 | 117.8° | 119.3° |
| N16 | O18 | H20 | 109.5° | 114.0° |
| N16 | C15 | C14 | 122.2° | 120.6° |
| N16 | C15 | H3 | 118.9° | 119.7° |
| C15 | C14 | O19 | 119.6° | 120.4° |
| C14 | C15 | H3 | 118.9° | 119.6° |
| C14 | O19 | H19 | 109.5° | 114.0° |
| O33 | C32 | O37 | 119.9° | 120.0° |
| C32 | O37 | H18 | 109.5° | 117.0° |
| H5 | C10 | H6 | 109.4° | 109.5° |
| H7 | C30 | H8 | 109.4° | 109.5° |
| H9 | C31 | H10 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.5° |
| H14 | N9 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C5 | N1 | S4 | 179.2° | 179.8° |
| N9 | C5 | N1 | C2 | 177.9° | 180.0° |
| N9 | C5 | S4 | C3 | 179.6° | 179.9° |
| C5 | N9 | H14 | H15 | 120.0° | 179.9° |
| N1 | C5 | S4 | C3 | 0.4° | 0.3° |
| C5 | N1 | C2 | C6 | 175.7° | 180.0° |
| C5 | N1 | C2 | C3 | 4.9° | 0.0° |
| N1 | C5 | N9 | H14 | 0.0° | 0.0° |
| N1 | C5 | N9 | H15 | 120.0° | 180.0° |
| S4 | C5 | N1 | C2 | 3.0° | 0.2° |
| C5 | S4 | C3 | C2 | 2.1° | 0.3° |
| C5 | S4 | C3 | H1 | 177.9° | 180.0° |
| S4 | C5 | N9 | H14 | 179.1° | 179.8° |
| S4 | C5 | N9 | H15 | 59.0° | 0.3° |
| N1 | C2 | C3 | S4 | 4.2° | 0.2° |
| N1 | C2 | C6 | C3 | 170.2° | 179.9° |
| N1 | C2 | C6 | N7 | 10.9° | 174.2° |
| N1 | C2 | C6 | C20 | 172.1° | 5.9° |
| N1 | C2 | C3 | H1 | 175.8° | 179.9° |
| S4 | C3 | C2 | C6 | 175.2° | 179.7° |
| S4 | C3 | C2 | H1 | 180.0° | 179.7° |
| C2 | C6 | N7 | O8 | 173.2° | 174.9° |
| C2 | C6 | N7 | C20 | 176.9° | 180.0° |
| C2 | C6 | C20 | N21 | 71.6° | 6.0° |
| C2 | C6 | C20 | O28 | 107.2° | 174.0° |
| C6 | C2 | C3 | H1 | 4.8° | 0.0° |
| C3 | C2 | C6 | N7 | 159.2° | 5.9° |
| C3 | C2 | C6 | C20 | 17.8° | 174.1° |
| O8 | N7 | C6 | C20 | 3.7° | 5.1° |
| N7 | O8 | C10 | C11 | 57.1° | 175.0° |
| N7 | O8 | C10 | H5 | 63.6° | 65.0° |
| N7 | O8 | C10 | H6 | 177.7° | 55.0° |
| C6 | N7 | O8 | C10 | 119.4° | 175.0° |
| N7 | C6 | C20 | N21 | 111.6° | 174.0° |
| N7 | C6 | C20 | O28 | 69.6° | 6.0° |
| O8 | C10 | C11 | H5 | 120.7° | 120.0° |
| O8 | C10 | C11 | H6 | 120.7° | 120.0° |
| O8 | C10 | C11 | C12 | 75.8° | 5.1° |
| O8 | C10 | C11 | N16 | 105.3° | 174.9° |
| O8 | C10 | H5 | H6 | 117.9° | 120.0° |
| C6 | C20 | N21 | O28 | 178.8° | 180.0° |
| C6 | C20 | N21 | C22 | 175.6° | 175.1° |
| C6 | C20 | N21 | H16 | 4.4° | 4.9° |
| O36 | C34 | C29 | O35 | 179.2° | 179.9° |
| O36 | C34 | C29 | C30 | 52.5° | 4.7° |
| O36 | C34 | C29 | N24 | 127.8° | 175.2° |
| O36 | C34 | O35 | H17 | 0.0° | 0.1° |
| C10 | C11 | C12 | N16 | 178.9° | 180.0° |
| C10 | C11 | C12 | C13 | 177.8° | 180.0° |
| C10 | C11 | N16 | O18 | 5.2° | 0.0° |
| C10 | C11 | N16 | C15 | 176.1° | 180.0° |
| C10 | C11 | C12 | H2 | 2.2° | 0.3° |
| C11 | C10 | H5 | H6 | 117.9° | 120.0° |
| C11 | C12 | C13 | H2 | 180.0° | 179.7° |
| C11 | C12 | C13 | O17 | 178.7° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | N16 | O18 | 173.7° | 180.0° |
| C12 | C11 | N16 | C15 | 5.0° | 0.1° |
| C12 | C11 | C10 | H5 | 44.9° | 125.1° |
| C12 | C11 | C10 | H6 | 163.5° | 114.9° |
| C12 | C13 | O17 | C14 | 178.7° | 179.9° |
| C13 | C12 | C11 | N16 | 3.2° | 0.0° |
| C12 | C13 | C14 | C15 | 1.5° | 0.0° |
| C12 | C13 | C14 | O19 | 178.9° | 180.0° |
| O27 | C23 | C22 | N21 | 13.7° | 0.0° |
| O27 | C23 | C22 | H4 | 180.0° | 180.0° |
| O27 | C23 | C22 | C26 | 119.2° | 120.0° |
| O27 | C23 | C22 | H13 | 127.0° | 120.0° |
| O17 | C13 | C14 | C15 | 179.8° | 179.9° |
| O17 | C13 | C14 | O19 | 0.1° | 0.1° |
| O17 | C13 | C12 | H2 | 1.3° | 0.2° |
| C11 | N16 | O18 | C15 | 178.7° | 179.9° |
| C11 | N16 | C15 | C14 | 3.5° | 0.0° |
| N16 | C11 | C12 | H2 | 176.8° | 179.7° |
| C11 | N16 | C15 | H3 | 176.5° | 179.9° |
| N16 | C11 | C10 | H5 | 134.0° | 54.9° |
| N16 | C11 | C10 | H6 | 15.4° | 65.1° |
| C11 | N16 | O18 | H20 | 180.0° | 180.0° |
| C20 | N21 | C22 | H16 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 158.8° | 80.7° |
| C20 | N21 | C22 | C26 | 70.6° | 159.3° |
| C20 | N21 | C22 | H13 | 45.8° | 39.3° |
| C22 | N21 | C20 | O28 | 3.2° | 4.9° |
| N21 | C22 | C23 | C26 | 132.9° | 120.0° |
| N21 | C22 | C23 | H13 | 113.3° | 120.0° |
| N21 | C22 | C26 | O25 | 61.6° | 64.6° |
| N21 | C22 | C26 | H13 | 116.7° | 120.0° |
| N21 | C22 | C23 | H4 | 166.3° | 180.0° |
| N21 | C22 | C26 | H11 | 58.4° | 175.4° |
| N21 | C22 | C26 | H12 | 178.4° | 55.3° |
| C34 | C29 | C30 | N24 | 179.6° | 180.0° |
| C34 | C29 | C30 | C31 | 48.6° | 65.7° |
| C34 | C29 | N24 | O25 | 179.2° | 174.9° |
| C34 | C29 | C30 | H7 | 168.9° | 54.3° |
| C34 | C29 | C30 | H8 | 71.6° | 174.2° |
| C29 | C34 | O35 | H17 | 179.2° | 180.0° |
| O35 | C34 | C29 | C30 | 128.3° | 175.2° |
| O35 | C34 | C29 | N24 | 51.4° | 4.9° |
| O28 | C20 | N21 | H16 | 176.9° | 175.1° |
| C13 | C14 | C15 | N16 | 0.2° | 0.0° |
| C13 | C14 | C15 | O19 | 179.7° | 180.0° |
| C14 | C13 | C12 | H2 | 179.9° | 179.7° |
| C13 | C14 | C15 | H3 | 179.8° | 180.0° |
| C13 | C14 | O19 | H19 | 0.0° | 5.0° |
| C29 | C30 | C31 | H7 | 120.3° | 120.0° |
| C29 | C30 | C31 | H8 | 120.3° | 120.0° |
| C30 | C29 | N24 | O25 | 1.1° | 5.1° |
| C29 | C30 | C31 | C32 | 98.2° | 180.0° |
| C29 | C30 | H7 | H8 | 119.3° | 120.0° |
| C29 | C30 | C31 | H9 | 141.5° | 60.0° |
| C29 | C30 | C31 | H10 | 22.1° | 60.0° |
| C31 | C30 | C29 | N24 | 131.0° | 114.3° |
| C30 | C31 | C32 | H9 | 120.3° | 120.0° |
| C30 | C31 | C32 | H10 | 120.4° | 120.0° |
| C30 | C31 | C32 | O33 | 106.0° | 0.0° |
| C30 | C31 | C32 | O37 | 73.9° | 180.0° |
| C31 | C30 | H7 | H8 | 119.3° | 120.1° |
| C30 | C31 | H9 | H10 | 119.0° | 120.0° |
| C29 | N24 | O25 | C26 | 154.8° | 175.0° |
| N24 | C29 | C30 | H7 | 10.7° | 125.8° |
| N24 | C29 | C30 | H8 | 108.8° | 5.8° |
| N24 | O25 | C26 | C22 | 72.2° | 175.0° |
| N24 | O25 | C26 | H11 | 167.8° | 55.0° |
| N24 | O25 | C26 | H12 | 47.8° | 65.0° |
| C23 | C22 | C26 | O25 | 67.7° | 55.4° |
| C23 | C22 | C26 | H13 | 114.0° | 120.1° |
| C23 | C22 | C26 | H11 | 172.3° | 64.6° |
| C23 | C22 | C26 | H12 | 52.3° | 175.3° |
| C23 | C22 | N21 | H16 | 21.2° | 99.3° |
| C31 | C32 | O33 | O37 | 179.9° | 180.0° |
| C32 | C31 | C30 | H7 | 22.0° | 60.0° |
| C32 | C31 | C30 | H8 | 141.5° | 60.0° |
| C32 | C31 | H9 | H10 | 119.0° | 120.0° |
| C31 | C32 | O37 | H18 | 179.9° | 180.0° |
| O25 | C26 | C22 | H11 | 120.0° | 120.0° |
| O25 | C26 | C22 | H12 | 120.0° | 119.9° |
| O25 | C26 | H11 | H12 | 119.9° | 119.9° |
| O25 | C26 | C22 | H13 | 178.3° | 175.4° |
| C26 | C22 | C23 | H4 | 60.8° | 60.0° |
| C22 | C26 | H11 | H12 | 119.9° | 120.1° |
| C26 | C22 | N21 | H16 | 109.4° | 20.7° |
| O18 | N16 | C15 | C14 | 175.2° | 180.0° |
| O18 | N16 | C15 | H3 | 4.8° | 0.0° |
| N16 | C15 | C14 | H3 | 180.0° | 180.0° |
| N16 | C15 | C14 | O19 | 179.5° | 180.0° |
| C15 | N16 | O18 | H20 | 1.3° | 0.0° |
| C15 | C14 | O19 | H19 | 179.7° | 175.0° |
| O19 | C14 | C15 | H3 | 0.5° | 0.1° |
| O33 | C32 | C31 | H9 | 14.3° | 119.9° |
| O33 | C32 | C31 | H10 | 133.6° | 120.0° |
| O33 | C32 | O37 | H18 | 0.0° | 0.0° |
| O37 | C32 | C31 | H9 | 165.7° | 60.0° |
| O37 | C32 | C31 | H10 | 46.4° | 60.0° |
| H4 | C23 | C22 | H13 | 53.1° | 60.0° |
| H7 | C30 | C31 | H9 | 98.3° | 60.0° |
| H7 | C30 | C31 | H10 | 142.4° | 180.0° |
| H8 | C30 | C31 | H9 | 21.2° | 180.0° |
| H8 | C30 | C31 | H10 | 98.1° | 60.0° |
| H11 | C26 | C22 | H13 | 58.3° | 55.5° |
| H12 | C26 | C22 | H13 | 61.7° | 64.6° |
| H13 | C22 | N21 | H16 | 134.2° | 140.7° |
