JRU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.39Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| N15 | C16 | doub | 1.32Å | 1.32Å | Aromatic |
| N15 | C14 | sing | 1.33Å | 1.31Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.32Å | Aromatic |
| N13 | C14 | sing | 1.38Å | 1.46Å | |
| N13 | C12 | sing | 1.40Å | 1.46Å | |
| C03 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N32 | doub | 1.33Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| N17 | C18 | doub | 1.33Å | 1.31Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| N32 | C18 | sing | 1.33Å | 1.33Å | Aromatic |
| C18 | N19 | sing | 1.38Å | 1.48Å | |
| C11 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.48Å | 1.54Å | |
| N19 | C20 | sing | 1.40Å | 1.46Å | |
| C30 | C28 | sing | 1.53Å | 1.52Å | |
| O27 | S26 | doub | 1.42Å | 1.64Å | |
| C07 | O10 | doub | 1.21Å | 1.39Å | |
| C07 | O08 | sing | 1.35Å | 1.19Å | |
| C20 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| O08 | C09 | sing | 1.45Å | 1.40Å | |
| C28 | S26 | sing | 1.81Å | 1.82Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| S26 | C25 | sing | 1.76Å | 1.83Å | |
| S26 | O31 | doub | 1.42Å | 1.64Å | |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| N13 | H22 | sing | 0.97Å | 1.00Å | |
| N19 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 115.3° | 117.0° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.4° | 109.4° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C03 | C12 | 118.3° | 119.9° |
| O02 | C03 | C04 | 122.0° | 119.9° |
| C16 | N15 | C14 | 119.8° | 120.1° |
| N15 | C16 | N17 | 120.1° | 120.2° |
| N15 | C16 | H10 | 120.0° | 119.9° |
| N15 | C14 | N13 | 116.6° | 120.0° |
| N15 | C14 | N32 | 120.0° | 119.9° |
| C16 | N17 | C18 | 120.9° | 120.1° |
| N17 | C16 | H10 | 119.9° | 120.0° |
| C14 | N13 | C12 | 125.3° | 120.0° |
| N13 | C14 | N32 | 123.4° | 120.0° |
| C14 | N13 | H22 | 117.3° | 120.0° |
| N13 | C12 | C03 | 118.2° | 120.0° |
| N13 | C12 | C11 | 121.9° | 120.0° |
| C12 | N13 | H22 | 117.3° | 120.0° |
| C12 | C03 | C04 | 119.8° | 120.1° |
| C03 | C12 | C11 | 119.9° | 120.0° |
| C03 | C04 | C05 | 119.9° | 120.1° |
| C03 | C04 | H5 | 120.0° | 119.9° |
| C14 | N32 | C18 | 120.0° | 119.8° |
| C12 | C11 | C06 | 121.4° | 119.9° |
| C12 | C11 | H1 | 119.3° | 120.1° |
| N17 | C18 | N32 | 119.2° | 119.9° |
| N17 | C18 | N19 | 117.3° | 120.0° |
| C04 | C05 | C06 | 120.7° | 120.0° |
| C05 | C04 | H5 | 120.0° | 119.9° |
| C04 | C05 | H6 | 119.7° | 120.0° |
| N32 | C18 | N19 | 123.5° | 120.1° |
| C18 | N19 | C20 | 124.9° | 120.0° |
| C18 | N19 | H23 | 117.6° | 120.0° |
| C11 | C06 | C05 | 118.3° | 119.9° |
| C11 | C06 | C07 | 115.2° | 120.1° |
| C06 | C11 | H1 | 119.3° | 120.1° |
| C05 | C06 | C07 | 126.4° | 120.1° |
| C06 | C05 | H6 | 119.7° | 120.0° |
| C06 | C07 | O10 | 116.2° | 120.0° |
| C06 | C07 | O08 | 129.2° | 120.0° |
| N19 | C20 | C21 | 120.8° | 120.0° |
| N19 | C20 | C25 | 119.4° | 120.1° |
| C20 | N19 | H23 | 117.6° | 119.9° |
| C30 | C28 | S26 | 109.3° | 109.5° |
| C30 | C28 | C29 | 112.4° | 109.4° |
| C30 | C28 | H15 | 109.9° | 109.4° |
| C28 | C30 | H19 | 109.5° | 109.4° |
| C28 | C30 | H20 | 109.5° | 109.5° |
| C28 | C30 | H21 | 109.5° | 109.4° |
| O27 | S26 | C28 | 111.5° | 110.5° |
| O27 | S26 | C25 | 109.2° | 104.3° |
| O27 | S26 | O31 | 109.0° | 121.1° |
| O10 | C07 | O08 | 114.6° | 120.0° |
| C07 | O08 | C09 | 128.1° | 117.0° |
| C21 | C20 | C25 | 119.8° | 119.9° |
| C20 | C21 | C22 | 119.7° | 119.9° |
| C20 | C21 | H11 | 120.1° | 120.1° |
| C20 | C25 | S26 | 120.6° | 120.0° |
| C20 | C25 | C24 | 120.5° | 119.9° |
| C21 | C22 | C23 | 120.5° | 120.1° |
| C22 | C21 | H11 | 120.2° | 120.0° |
| C21 | C22 | H12 | 119.7° | 120.0° |
| O08 | C09 | H7 | 109.5° | 109.5° |
| O08 | C09 | H8 | 109.5° | 109.5° |
| O08 | C09 | H9 | 109.5° | 109.4° |
| S26 | C28 | C29 | 108.8° | 109.5° |
| C28 | S26 | C25 | 109.9° | 104.4° |
| C28 | S26 | O31 | 108.1° | 110.6° |
| S26 | C28 | H15 | 106.5° | 109.5° |
| C29 | C28 | H15 | 109.8° | 109.4° |
| C28 | C29 | H16 | 109.5° | 109.4° |
| C28 | C29 | H17 | 109.5° | 109.4° |
| C28 | C29 | H18 | 109.4° | 109.5° |
| C25 | S26 | O31 | 109.1° | 104.3° |
| S26 | C25 | C24 | 118.9° | 120.0° |
| C25 | C24 | C23 | 119.5° | 120.1° |
| C25 | C24 | H14 | 120.2° | 119.9° |
| C22 | C23 | C24 | 119.9° | 120.1° |
| C23 | C22 | H12 | 119.8° | 120.0° |
| C22 | C23 | H13 | 120.0° | 120.0° |
| C24 | C23 | H13 | 120.0° | 119.9° |
| C23 | C24 | H14 | 120.3° | 120.0° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H7 | C09 | H8 | 109.5° | 109.5° |
| H7 | C09 | H9 | 109.4° | 109.5° |
| H8 | C09 | H9 | 109.5° | 109.5° |
| H16 | C29 | H17 | 109.4° | 109.5° |
| H16 | C29 | H18 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.5° |
| H19 | C30 | H20 | 109.5° | 109.5° |
| H19 | C30 | H21 | 109.5° | 109.5° |
| H20 | C30 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C12 | 178.3° | 180.0° |
| C01 | O02 | C03 | C04 | 2.1° | 0.1° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H4 | 120.0° | 120.1° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| O02 | C03 | C12 | N13 | 0.5° | 0.1° |
| O02 | C03 | C12 | C04 | 179.6° | 179.9° |
| O02 | C03 | C12 | C11 | 179.9° | 180.0° |
| O02 | C03 | C04 | C05 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 180.0° | 180.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| C03 | O02 | C01 | H4 | 60.0° | 59.9° |
| O02 | C03 | C04 | H5 | 0.0° | 0.0° |
| N15 | C16 | N17 | H10 | 180.0° | 179.7° |
| C16 | N15 | C14 | N13 | 179.7° | 179.7° |
| C16 | N15 | C14 | N32 | 0.6° | 0.0° |
| N15 | C16 | N17 | C18 | 0.3° | 0.3° |
| C14 | N15 | C16 | N17 | 0.3° | 0.0° |
| N15 | C14 | N13 | N32 | 179.0° | 179.7° |
| N15 | C14 | N13 | C12 | 157.6° | 5.8° |
| N15 | C14 | N32 | C18 | 1.0° | 0.3° |
| C14 | N15 | C16 | H10 | 179.7° | 179.8° |
| N15 | C14 | N13 | H22 | 22.4° | 174.1° |
| C16 | N17 | C18 | N32 | 0.6° | 0.5° |
| C16 | N17 | C18 | N19 | 179.4° | 180.0° |
| C14 | N13 | C12 | H22 | 180.0° | 180.0° |
| C14 | N13 | C12 | C03 | 154.1° | 151.0° |
| C14 | N13 | C12 | C11 | 26.5° | 29.0° |
| N13 | C14 | N32 | C18 | 180.0° | 180.0° |
| N13 | C12 | C03 | C11 | 179.4° | 180.0° |
| N13 | C12 | C03 | C04 | 179.9° | 180.0° |
| C12 | N13 | C14 | N32 | 23.4° | 173.8° |
| N13 | C12 | C11 | C06 | 179.8° | 180.0° |
| N13 | C12 | C11 | H1 | 0.3° | 0.3° |
| C12 | C03 | C04 | C05 | 0.4° | 0.1° |
| C03 | C12 | C11 | C06 | 0.3° | 0.0° |
| C03 | C12 | C11 | H1 | 179.7° | 179.8° |
| C12 | C03 | C04 | H5 | 179.6° | 180.0° |
| C03 | C12 | N13 | H22 | 25.9° | 29.0° |
| C04 | C03 | C12 | C11 | 0.5° | 0.0° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C03 | C04 | C05 | H6 | 179.8° | 180.0° |
| C14 | N32 | C18 | N17 | 1.0° | 0.5° |
| C14 | N32 | C18 | N19 | 179.6° | 180.0° |
| N32 | C14 | N13 | H22 | 156.6° | 6.2° |
| C12 | C11 | C06 | H1 | 180.0° | 179.8° |
| C12 | C11 | C06 | C05 | 0.1° | 0.0° |
| C12 | C11 | C06 | C07 | 179.7° | 179.7° |
| C11 | C12 | N13 | H22 | 153.5° | 151.0° |
| N17 | C18 | N32 | N19 | 178.7° | 179.5° |
| N17 | C18 | N19 | C20 | 136.8° | 6.1° |
| C18 | N17 | C16 | H10 | 179.7° | 180.0° |
| N17 | C18 | N19 | H23 | 43.2° | 173.8° |
| C04 | C05 | C06 | C11 | 0.1° | 0.1° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 179.8° | 179.7° |
| N32 | C18 | N19 | C20 | 44.5° | 174.4° |
| N32 | C18 | N19 | H23 | 135.5° | 5.7° |
| C18 | N19 | C20 | H23 | 180.0° | 179.9° |
| C18 | N19 | C20 | C21 | 1.7° | 30.5° |
| C18 | N19 | C20 | C25 | 178.2° | 149.1° |
| C11 | C06 | C05 | C07 | 179.8° | 179.8° |
| C11 | C06 | C07 | O10 | 1.9° | 0.0° |
| C11 | C06 | C07 | O08 | 177.9° | 180.0° |
| C11 | C06 | C05 | H6 | 180.0° | 180.0° |
| C05 | C06 | C07 | O10 | 177.9° | 179.8° |
| C05 | C06 | C07 | O08 | 2.2° | 0.2° |
| C05 | C06 | C11 | H1 | 179.9° | 179.8° |
| C06 | C05 | C04 | H5 | 179.8° | 179.9° |
| C06 | C07 | O10 | O08 | 179.9° | 180.0° |
| C06 | C07 | O08 | C09 | 0.2° | 180.0° |
| C07 | C06 | C11 | H1 | 0.2° | 0.0° |
| C07 | C06 | C05 | H6 | 0.2° | 0.3° |
| N19 | C20 | C21 | C25 | 179.9° | 179.6° |
| N19 | C20 | C21 | C22 | 180.0° | 179.7° |
| N19 | C20 | C25 | S26 | 0.1° | 0.3° |
| N19 | C20 | C25 | C24 | 179.9° | 179.8° |
| N19 | C20 | C21 | H11 | 0.0° | 0.3° |
| C30 | C28 | S26 | O27 | 29.5° | 166.6° |
| C30 | C28 | S26 | C29 | 123.1° | 120.0° |
| C30 | C28 | S26 | H15 | 118.7° | 120.0° |
| C30 | C28 | C29 | H15 | 122.6° | 119.9° |
| C30 | C28 | S26 | C25 | 91.7° | 55.0° |
| C30 | C28 | S26 | O31 | 149.3° | 56.6° |
| C30 | C28 | C29 | H16 | 180.0° | 60.0° |
| C30 | C28 | C29 | H17 | 60.0° | 60.0° |
| C30 | C28 | C29 | H18 | 60.0° | 180.0° |
| C28 | C30 | H19 | H20 | 120.0° | 120.0° |
| C28 | C30 | H19 | H21 | 120.0° | 119.9° |
| C28 | C30 | H20 | H21 | 120.0° | 120.0° |
| O27 | S26 | C25 | C20 | 28.8° | 51.0° |
| O27 | S26 | C28 | C25 | 121.3° | 111.6° |
| O27 | S26 | C28 | O31 | 119.7° | 136.8° |
| O27 | S26 | C28 | C29 | 93.5° | 73.4° |
| O27 | S26 | C25 | O31 | 119.1° | 127.9° |
| O27 | S26 | C25 | C24 | 151.2° | 128.9° |
| O27 | S26 | C28 | H15 | 148.2° | 46.6° |
| O10 | C07 | O08 | C09 | 179.9° | 0.1° |
| C07 | O08 | C09 | H7 | 180.0° | 59.9° |
| C07 | O08 | C09 | H8 | 60.0° | 180.0° |
| C07 | O08 | C09 | H9 | 60.0° | 60.0° |
| C20 | C21 | C22 | H11 | 180.0° | 179.9° |
| C21 | C20 | C25 | S26 | 180.0° | 180.0° |
| C21 | C20 | C25 | C24 | 0.0° | 0.1° |
| C20 | C21 | C22 | C23 | 0.2° | 0.1° |
| C20 | C21 | C22 | H12 | 179.8° | 180.0° |
| C21 | C20 | N19 | H23 | 178.4° | 149.6° |
| C25 | C20 | C21 | C22 | 0.1° | 0.1° |
| C20 | C25 | S26 | C28 | 93.8° | 65.0° |
| C20 | C25 | S26 | C24 | 180.0° | 179.9° |
| C20 | C25 | S26 | O31 | 147.9° | 178.9° |
| C20 | C25 | C24 | C23 | 0.0° | 0.1° |
| C25 | C20 | C21 | H11 | 179.9° | 180.0° |
| C20 | C25 | C24 | H14 | 180.0° | 179.9° |
| C25 | C20 | N19 | H23 | 1.8° | 30.8° |
| C21 | C22 | C23 | H12 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C21 | C22 | C23 | H13 | 179.8° | 180.0° |
| O08 | C09 | H7 | H8 | 120.0° | 120.1° |
| O08 | C09 | H7 | H9 | 120.0° | 119.9° |
| O08 | C09 | H8 | H9 | 120.0° | 119.9° |
| S26 | C28 | C29 | H15 | 116.2° | 120.1° |
| C28 | S26 | C25 | O31 | 118.3° | 116.1° |
| C28 | S26 | C25 | C24 | 86.2° | 115.0° |
| S26 | C28 | C29 | H16 | 58.9° | 60.0° |
| S26 | C28 | C29 | H17 | 178.8° | 180.0° |
| S26 | C28 | C29 | H18 | 61.2° | 60.0° |
| S26 | C28 | C30 | H19 | 180.0° | 60.0° |
| S26 | C28 | C30 | H20 | 60.0° | 180.0° |
| S26 | C28 | C30 | H21 | 60.0° | 59.9° |
| C29 | C28 | S26 | C25 | 145.2° | 175.0° |
| C29 | C28 | S26 | O31 | 26.2° | 63.4° |
| C28 | C29 | H16 | H17 | 120.0° | 120.0° |
| C28 | C29 | H16 | H18 | 120.0° | 120.0° |
| C28 | C29 | H17 | H18 | 120.0° | 120.0° |
| C29 | C28 | C30 | H19 | 59.1° | 180.0° |
| C29 | C28 | C30 | H20 | 179.1° | 60.0° |
| C29 | C28 | C30 | H21 | 60.9° | 60.1° |
| S26 | C25 | C24 | C23 | 180.0° | 180.0° |
| S26 | C25 | C24 | H14 | 0.0° | 0.0° |
| C25 | S26 | C28 | H15 | 26.9° | 65.0° |
| O31 | S26 | C25 | C24 | 32.1° | 1.0° |
| O31 | S26 | C28 | H15 | 92.1° | 176.6° |
| C25 | C24 | C23 | C22 | 0.1° | 0.1° |
| C25 | C24 | C23 | H14 | 180.0° | 180.0° |
| C25 | C24 | C23 | H13 | 179.9° | 180.0° |
| C22 | C23 | C24 | H13 | 180.0° | 179.9° |
| C23 | C22 | C21 | H11 | 179.8° | 180.0° |
| C22 | C23 | C24 | H14 | 179.9° | 179.9° |
| C24 | C23 | C22 | H12 | 179.7° | 180.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C04 | C05 | H6 | 0.2° | 0.0° |
| H7 | C09 | H8 | H9 | 120.0° | 120.0° |
| H11 | C21 | C22 | H12 | 0.2° | 0.0° |
| H12 | C22 | C23 | H13 | 0.3° | 0.1° |
| H13 | C23 | C24 | H14 | 0.1° | 0.0° |
| H15 | C28 | C29 | H16 | 57.3° | 180.0° |
| H15 | C28 | C29 | H17 | 62.6° | 60.0° |
| H15 | C28 | C29 | H18 | 177.4° | 60.0° |
| H15 | C28 | C30 | H19 | 63.4° | 60.1° |
| H15 | C28 | C30 | H20 | 56.6° | 59.9° |
| H15 | C28 | C30 | H21 | 176.6° | NaN° |
| H16 | C29 | H17 | H18 | 120.0° | 120.1° |
| H19 | C30 | H20 | H21 | 120.0° | 120.0° |
