4UC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O34 | C1 | doub | 1.21Å | 1.21Å | |
| C35 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | N2 | sing | 1.35Å | 1.34Å | |
| O4 | S3 | doub | 1.42Å | 1.48Å | |
| N2 | S3 | sing | 1.66Å | 1.45Å | |
| S3 | O5 | doub | 1.42Å | 1.46Å | |
| S3 | C6 | sing | 1.76Å | 1.66Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C32 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | N10 | sing | 1.40Å | 1.33Å | |
| N10 | C11 | sing | 1.35Å | 1.34Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| O25 | C24 | sing | 1.36Å | 1.35Å | |
| O25 | C26 | sing | 1.43Å | 1.41Å | |
| C11 | O31 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.48Å | 1.40Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | C28 | doub | 1.39Å | 1.37Å | Aromatic |
| C30 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.48Å | 1.39Å | |
| C21 | C29 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | N19 | doub | 1.32Å | 1.32Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.42Å | 1.37Å | Aromatic |
| N19 | C18 | sing | 1.33Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.41Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C30 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| N10 | H17 | sing | 0.97Å | 1.00Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C35 | H21 | sing | 1.09Å | 1.10Å | |
| C35 | H22 | sing | 1.09Å | 1.10Å | |
| C35 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O34 | C1 | C35 | 117.7° | 120.0° |
| O34 | C1 | N2 | 121.0° | 120.0° |
| C35 | C1 | N2 | 121.3° | 120.0° |
| C1 | C35 | H21 | 109.5° | 109.5° |
| C1 | C35 | H22 | 109.5° | 109.5° |
| C1 | C35 | H23 | 109.5° | 109.5° |
| C1 | N2 | S3 | 123.3° | 120.0° |
| C1 | N2 | H20 | 118.4° | 120.0° |
| O4 | S3 | N2 | 109.6° | 106.4° |
| O4 | S3 | O5 | 107.2° | 123.1° |
| O4 | S3 | C6 | 112.7° | 106.4° |
| N2 | S3 | O5 | 111.5° | 106.4° |
| N2 | S3 | C6 | 109.9° | 107.2° |
| S3 | N2 | H20 | 118.4° | 120.0° |
| O5 | S3 | C6 | 106.0° | 106.4° |
| S3 | C6 | C7 | 119.9° | 119.9° |
| S3 | C6 | C33 | 121.2° | 119.9° |
| C7 | C6 | C33 | 118.9° | 120.2° |
| C6 | C7 | C8 | 119.9° | 120.1° |
| C6 | C7 | H1 | 120.0° | 120.0° |
| C6 | C33 | C32 | 121.2° | 120.0° |
| C6 | C33 | H19 | 119.4° | 120.0° |
| C7 | C8 | C9 | 120.9° | 119.9° |
| C8 | C7 | H1 | 120.1° | 119.9° |
| C7 | C8 | H2 | 119.6° | 120.0° |
| C33 | C32 | C9 | 119.6° | 120.0° |
| C33 | C32 | H18 | 120.2° | 120.0° |
| C32 | C33 | H19 | 119.4° | 120.0° |
| C8 | C9 | C32 | 119.4° | 119.9° |
| C8 | C9 | N10 | 120.2° | 120.1° |
| C9 | C8 | H2 | 119.5° | 120.1° |
| C32 | C9 | N10 | 120.4° | 120.1° |
| C9 | C32 | H18 | 120.2° | 120.1° |
| C9 | N10 | C11 | 120.2° | 120.0° |
| C9 | N10 | H17 | 119.9° | 120.0° |
| N10 | C11 | O31 | 124.4° | 120.0° |
| N10 | C11 | C12 | 115.8° | 120.0° |
| C11 | N10 | H17 | 119.9° | 120.0° |
| C22 | C23 | C24 | 121.4° | 120.0° |
| C23 | C22 | C21 | 120.0° | 119.9° |
| C23 | C22 | H5 | 120.0° | 120.0° |
| C22 | C23 | H13 | 119.3° | 120.0° |
| C23 | C24 | O25 | 118.0° | 119.9° |
| C23 | C24 | C28 | 119.1° | 120.2° |
| C24 | C23 | H13 | 119.3° | 120.0° |
| C22 | C21 | C20 | 120.1° | 120.1° |
| C22 | C21 | C29 | 118.6° | 119.9° |
| C21 | C22 | H5 | 120.0° | 120.1° |
| C24 | O25 | C26 | 116.4° | 117.0° |
| O25 | C24 | C28 | 122.9° | 119.9° |
| O25 | C26 | C27 | 107.1° | 109.5° |
| O25 | C26 | H6 | 110.1° | 109.5° |
| O25 | C26 | H7 | 110.0° | 109.5° |
| O31 | C11 | C12 | 119.8° | 120.0° |
| C11 | C12 | C30 | 121.2° | 121.3° |
| C11 | C12 | C13 | 121.4° | 121.3° |
| C27 | C26 | H6 | 110.1° | 109.5° |
| C27 | C26 | H7 | 110.1° | 109.5° |
| C26 | C27 | H9 | 109.5° | 109.4° |
| C26 | C27 | H10 | 109.5° | 109.4° |
| C26 | C27 | H11 | 109.4° | 109.5° |
| C24 | C28 | C29 | 119.1° | 120.1° |
| C24 | C28 | H8 | 120.5° | 120.0° |
| C12 | C30 | C20 | 120.7° | 119.4° |
| C30 | C12 | C13 | 117.4° | 117.3° |
| C12 | C30 | H14 | 119.7° | 120.3° |
| C30 | C20 | C21 | 122.6° | 118.8° |
| C30 | C20 | N19 | 119.4° | 122.3° |
| C20 | C30 | H14 | 119.6° | 120.3° |
| C12 | C13 | C14 | 122.2° | 121.5° |
| C12 | C13 | C18 | 119.4° | 118.7° |
| C20 | C21 | C29 | 121.3° | 120.0° |
| C21 | C20 | N19 | 118.0° | 118.9° |
| C21 | C29 | C28 | 121.9° | 119.9° |
| C21 | C29 | H12 | 119.1° | 120.1° |
| C20 | N19 | C18 | 122.0° | 122.3° |
| C29 | C28 | H8 | 120.5° | 119.9° |
| C28 | C29 | H12 | 119.1° | 120.0° |
| C14 | C13 | C18 | 118.4° | 119.8° |
| C13 | C14 | C15 | 121.0° | 119.6° |
| C13 | C14 | H16 | 119.5° | 120.2° |
| C13 | C18 | N19 | 121.1° | 120.0° |
| C13 | C18 | C17 | 120.7° | 118.9° |
| N19 | C18 | C17 | 118.3° | 121.1° |
| C14 | C15 | C16 | 119.8° | 120.8° |
| C14 | C15 | H3 | 120.1° | 119.6° |
| C15 | C14 | H16 | 119.5° | 120.2° |
| C18 | C17 | C16 | 120.6° | 119.7° |
| C18 | C17 | H4 | 119.7° | 120.1° |
| C15 | C16 | C17 | 119.6° | 121.1° |
| C16 | C15 | H3 | 120.1° | 119.5° |
| C15 | C16 | H15 | 120.2° | 119.5° |
| C16 | C17 | H4 | 119.7° | 120.1° |
| C17 | C16 | H15 | 120.2° | 119.4° |
| H6 | C26 | H7 | 109.5° | 109.4° |
| H9 | C27 | H10 | 109.4° | 109.5° |
| H9 | C27 | H11 | 109.5° | 109.5° |
| H10 | C27 | H11 | 109.5° | 109.5° |
| H21 | C35 | H22 | 109.4° | 109.5° |
| H21 | C35 | H23 | 109.4° | 109.4° |
| H22 | C35 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O34 | C1 | C35 | N2 | 179.1° | 180.0° |
| O34 | C1 | N2 | S3 | 179.5° | 0.1° |
| O34 | C1 | N2 | H20 | 0.4° | 180.0° |
| O34 | C1 | C35 | H21 | 0.0° | 179.9° |
| O34 | C1 | C35 | H22 | 120.0° | 60.0° |
| O34 | C1 | C35 | H23 | 120.0° | 60.0° |
| C35 | C1 | N2 | S3 | 0.5° | 180.0° |
| C35 | C1 | N2 | H20 | 179.5° | 0.0° |
| C1 | C35 | H21 | H22 | 120.0° | 120.0° |
| C1 | C35 | H21 | H23 | 120.0° | 120.0° |
| C1 | C35 | H22 | H23 | 120.0° | 120.0° |
| C1 | N2 | S3 | O4 | 63.7° | 48.6° |
| C1 | N2 | S3 | H20 | 180.0° | 180.0° |
| C1 | N2 | S3 | O5 | 54.8° | 178.5° |
| C1 | N2 | S3 | C6 | 172.0° | 65.0° |
| N2 | C1 | C35 | H21 | 179.1° | 0.0° |
| N2 | C1 | C35 | H22 | 60.9° | 120.0° |
| N2 | C1 | C35 | H23 | 59.1° | 120.0° |
| O4 | S3 | N2 | O5 | 118.5° | 132.9° |
| O4 | S3 | N2 | C6 | 124.3° | 113.6° |
| O4 | S3 | O5 | C6 | 120.6° | 123.0° |
| O4 | S3 | C6 | C7 | 134.1° | 156.4° |
| O4 | S3 | C6 | C33 | 47.8° | 23.3° |
| O4 | S3 | N2 | H20 | 116.3° | 131.4° |
| N2 | S3 | O5 | C6 | 119.5° | 114.1° |
| N2 | S3 | C6 | C7 | 11.7° | 90.0° |
| N2 | S3 | C6 | C33 | 170.3° | 90.3° |
| O5 | S3 | C6 | C7 | 108.9° | 23.5° |
| O5 | S3 | C6 | C33 | 69.1° | 156.2° |
| O5 | S3 | N2 | H20 | 125.2° | 1.5° |
| S3 | C6 | C7 | C33 | 178.1° | 179.7° |
| S3 | C6 | C7 | C8 | 178.4° | 179.7° |
| S3 | C6 | C33 | C32 | 178.7° | 179.7° |
| S3 | C6 | C7 | H1 | 1.6° | 0.4° |
| S3 | C6 | C33 | H19 | 1.2° | 0.2° |
| C6 | S3 | N2 | H20 | 7.9° | 115.0° |
| C6 | C7 | C8 | H1 | 180.0° | 179.9° |
| C7 | C6 | C33 | C32 | 0.7° | 0.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H2 | 179.8° | 179.9° |
| C7 | C6 | C33 | H19 | 179.3° | 179.9° |
| C33 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C33 | C32 | H19 | 180.0° | 180.0° |
| C6 | C33 | C32 | C9 | 0.5° | 0.0° |
| C33 | C6 | C7 | H1 | 179.7° | 180.0° |
| C6 | C33 | C32 | H18 | 179.4° | 179.9° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | C32 | 0.3° | 0.0° |
| C7 | C8 | C9 | N10 | 179.9° | 179.9° |
| C33 | C32 | C9 | C8 | 0.0° | 0.1° |
| C33 | C32 | C9 | H18 | 180.0° | 179.9° |
| C33 | C32 | C9 | N10 | 179.7° | 179.9° |
| C8 | C9 | C32 | N10 | 179.7° | 179.9° |
| C8 | C9 | N10 | C11 | 128.0° | 34.6° |
| C9 | C8 | C7 | H1 | 179.8° | 179.9° |
| C8 | C9 | N10 | H17 | 52.0° | 145.3° |
| C8 | C9 | C32 | H18 | 180.0° | 180.0° |
| C32 | C9 | N10 | C11 | 51.7° | 145.2° |
| C32 | C9 | C8 | H2 | 179.7° | 180.0° |
| C32 | C9 | N10 | H17 | 128.3° | 34.9° |
| C9 | C32 | C33 | H19 | 179.4° | 180.0° |
| C9 | N10 | C11 | H17 | 180.0° | 179.9° |
| C9 | N10 | C11 | O31 | 0.8° | 5.5° |
| C9 | N10 | C11 | C12 | 178.4° | 174.6° |
| N10 | C9 | C8 | H2 | 0.1° | 0.2° |
| N10 | C9 | C32 | H18 | 0.3° | 0.1° |
| N10 | C11 | O31 | C12 | 179.1° | 179.9° |
| N10 | C11 | C12 | C30 | 36.3° | 5.2° |
| N10 | C11 | C12 | C13 | 143.5° | 174.8° |
| C22 | C23 | C24 | H13 | 180.0° | 180.0° |
| C23 | C22 | C21 | H5 | 180.0° | 180.0° |
| C22 | C23 | C24 | O25 | 179.3° | 180.0° |
| C22 | C23 | C24 | C28 | 0.5° | 0.3° |
| C23 | C22 | C21 | C20 | 179.5° | 180.0° |
| C23 | C22 | C21 | C29 | 1.8° | 0.3° |
| C24 | C23 | C22 | C21 | 1.0° | 0.0° |
| C23 | C24 | O25 | C28 | 178.8° | 179.7° |
| C23 | C24 | O25 | C26 | 139.9° | 0.3° |
| C23 | C24 | C28 | C29 | 1.0° | 0.3° |
| C24 | C23 | C22 | H5 | 179.0° | 180.0° |
| C23 | C24 | C28 | H8 | 179.0° | 179.7° |
| C22 | C21 | C20 | C30 | 20.6° | 0.6° |
| C22 | C21 | C20 | C29 | 177.6° | 179.7° |
| C22 | C21 | C20 | N19 | 157.6° | 179.7° |
| C22 | C21 | C29 | C28 | 1.2° | 0.3° |
| C22 | C21 | C29 | H12 | 178.8° | 179.7° |
| C21 | C22 | C23 | H13 | 179.0° | 180.0° |
| C24 | O25 | C26 | C27 | 174.9° | 180.0° |
| O25 | C24 | C28 | C29 | 179.9° | 180.0° |
| C24 | O25 | C26 | H6 | 55.2° | 59.9° |
| C24 | O25 | C26 | H7 | 65.5° | 60.0° |
| O25 | C24 | C28 | H8 | 0.1° | 0.0° |
| O25 | C24 | C23 | H13 | 0.7° | 0.0° |
| O25 | C26 | C27 | H6 | 119.6° | 120.1° |
| O25 | C26 | C27 | H7 | 119.6° | 120.0° |
| C26 | O25 | C24 | C28 | 41.3° | 180.0° |
| O25 | C26 | H6 | H7 | 121.1° | 120.0° |
| O25 | C26 | C27 | H9 | 180.0° | 60.0° |
| O25 | C26 | C27 | H10 | 60.0° | 60.0° |
| O25 | C26 | C27 | H11 | 60.0° | 180.0° |
| O31 | C11 | C12 | C30 | 144.5° | 174.8° |
| O31 | C11 | C12 | C13 | 35.7° | 5.2° |
| O31 | C11 | N10 | H17 | 179.2° | 174.6° |
| C11 | C12 | C30 | C13 | 179.8° | 180.0° |
| C11 | C12 | C30 | C20 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | C18 | 179.6° | 179.8° |
| C11 | C12 | C30 | H14 | 0.1° | 0.0° |
| C12 | C11 | N10 | H17 | 1.6° | 5.3° |
| C27 | C26 | H6 | H7 | 121.1° | 119.9° |
| C26 | C27 | H9 | H10 | 120.0° | 120.0° |
| C26 | C27 | H9 | H11 | 120.0° | 120.0° |
| C26 | C27 | H10 | H11 | 120.0° | 120.0° |
| C24 | C28 | C29 | C21 | 0.2° | 0.0° |
| C24 | C28 | C29 | H8 | 180.0° | 180.0° |
| C24 | C28 | C29 | H12 | 179.8° | 180.0° |
| C28 | C24 | C23 | H13 | 179.5° | 179.7° |
| C12 | C30 | C20 | H14 | 180.0° | 179.9° |
| C12 | C30 | C20 | C21 | 178.9° | 179.9° |
| C12 | C30 | C20 | N19 | 0.6° | 0.2° |
| C30 | C12 | C13 | C14 | 180.0° | 180.0° |
| C30 | C12 | C13 | C18 | 0.1° | 0.2° |
| C20 | C30 | C12 | C13 | 0.4° | 0.1° |
| C30 | C20 | C21 | N19 | 178.2° | 179.7° |
| C30 | C20 | C21 | C29 | 161.7° | 179.7° |
| C30 | C20 | N19 | C18 | 0.4° | 0.3° |
| C12 | C13 | C14 | C18 | 179.8° | 179.8° |
| C12 | C13 | C18 | N19 | 0.4° | 0.2° |
| C12 | C13 | C14 | C15 | 180.0° | 179.7° |
| C12 | C13 | C18 | C17 | 179.8° | 179.8° |
| C13 | C12 | C30 | H14 | 179.7° | 180.0° |
| C12 | C13 | C14 | H16 | 0.0° | 0.2° |
| C20 | C21 | C29 | C28 | 178.9° | 180.0° |
| C21 | C20 | N19 | C18 | 178.7° | 180.0° |
| C20 | C21 | C22 | H5 | 0.5° | 0.0° |
| C20 | C21 | C29 | H12 | 1.1° | 0.0° |
| C21 | C20 | C30 | H14 | 1.2° | 0.0° |
| C29 | C21 | C20 | N19 | 20.0° | 0.0° |
| C21 | C29 | C28 | H12 | 180.0° | 179.9° |
| C29 | C21 | C22 | H5 | 178.2° | 179.7° |
| C21 | C29 | C28 | H8 | 179.8° | 180.0° |
| C20 | N19 | C18 | C13 | 0.2° | 0.1° |
| C20 | N19 | C18 | C17 | 179.9° | 180.0° |
| N19 | C20 | C30 | H14 | 179.4° | 179.7° |
| C14 | C13 | C18 | N19 | 179.7° | 180.0° |
| C13 | C14 | C15 | H16 | 180.0° | 179.9° |
| C14 | C13 | C18 | C17 | 0.0° | 0.1° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H3 | 180.0° | 179.9° |
| C13 | C18 | N19 | C17 | 179.8° | 179.9° |
| C18 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C18 | C17 | C16 | 0.3° | 0.0° |
| C13 | C18 | C17 | H4 | 179.7° | 179.9° |
| C18 | C13 | C14 | H16 | 179.9° | 180.0° |
| N19 | C18 | C17 | C16 | 179.4° | 179.9° |
| N19 | C18 | C17 | H4 | 0.6° | 0.0° |
| C14 | C15 | C16 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C14 | C15 | C16 | H15 | 179.7° | 180.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C18 | C17 | C16 | H4 | 180.0° | 179.9° |
| C18 | C17 | C16 | H15 | 179.5° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | H4 | 179.5° | 179.9° |
| C16 | C15 | C14 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | H3 | 179.7° | 180.0° |
| H1 | C7 | C8 | H2 | 0.2° | 0.0° |
| H3 | C15 | C16 | H15 | 0.3° | 0.0° |
| H3 | C15 | C14 | H16 | 0.0° | 0.0° |
| H4 | C17 | C16 | H15 | 0.5° | 0.1° |
| H5 | C22 | C23 | H13 | 1.0° | 0.0° |
| H6 | C26 | C27 | H9 | 60.4° | 60.1° |
| H6 | C26 | C27 | H10 | 179.7° | 179.9° |
| H6 | C26 | C27 | H11 | 59.7° | 59.9° |
| H7 | C26 | C27 | H9 | 60.4° | 180.0° |
| H7 | C26 | C27 | H10 | 59.6° | 60.0° |
| H7 | C26 | C27 | H11 | 179.6° | 60.0° |
| H8 | C28 | C29 | H12 | 0.2° | 0.0° |
| H9 | C27 | H10 | H11 | 120.0° | 120.1° |
| H18 | C32 | C33 | H19 | 0.6° | 0.1° |
| H21 | C35 | H22 | H23 | 119.9° | 120.0° |
