U0A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N48 | S45 | sing | 1.66Å | 1.68Å | |
| O46 | S45 | doub | 1.42Å | 1.40Å | |
| S45 | O47 | doub | 1.42Å | 1.41Å | |
| S45 | C40 | sing | 1.76Å | 1.83Å | |
| C40 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| C40 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | C39 | sing | 1.38Å | 1.41Å | Aromatic |
| C37 | C36 | doub | 1.38Å | 1.42Å | Aromatic |
| C39 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.37Å | Aromatic |
| C03 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C36 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | C30 | sing | 1.51Å | 1.57Å | |
| C14 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C02 | C04 | doub | 1.37Å | 1.41Å | Aromatic |
| C30 | C28 | sing | 1.53Å | 1.58Å | |
| C06 | S10 | sing | 1.76Å | 1.85Å | |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| N27 | C28 | sing | 1.47Å | 1.51Å | |
| N27 | C25 | sing | 1.35Å | 1.41Å | |
| S10 | C11 | sing | 1.76Å | 1.83Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C25 | sing | 1.47Å | 1.61Å | |
| C18 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | O26 | doub | 1.22Å | 1.22Å | |
| C05 | C07 | sing | 1.46Å | 1.55Å | |
| C12 | C15 | sing | 1.39Å | 1.44Å | Aromatic |
| C12 | N09 | sing | 1.39Å | 1.48Å | |
| C07 | N09 | sing | 1.31Å | 1.45Å | |
| C07 | O08 | doub | 1.22Å | 1.23Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| C36 | H12 | sing | 1.08Å | 1.08Å | |
| C37 | H14 | sing | 1.08Å | 1.08Å | |
| C39 | H15 | sing | 1.08Å | 1.08Å | |
| C42 | H16 | sing | 1.08Å | 1.08Å | |
| N09 | H13 | sing | 0.97Å | 1.00Å | |
| N27 | H29 | sing | 0.97Å | 1.00Å | |
| N48 | H50 | sing | 0.97Å | 1.00Å | |
| N48 | H49 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N48 | S45 | O46 | 106.6° | 106.4° |
| N48 | S45 | O47 | 106.6° | 106.4° |
| N48 | S45 | C40 | 105.8° | 107.2° |
| S45 | N48 | H50 | 109.5° | 120.0° |
| S45 | N48 | H49 | 109.5° | 120.0° |
| O46 | S45 | O47 | 115.9° | 123.2° |
| O46 | S45 | C40 | 111.4° | 106.4° |
| O47 | S45 | C40 | 109.8° | 106.4° |
| S45 | C40 | C42 | 123.5° | 120.0° |
| S45 | C40 | C37 | 125.0° | 120.0° |
| C42 | C40 | C37 | 111.5° | 120.0° |
| C40 | C42 | C39 | 123.9° | 120.0° |
| C40 | C42 | H16 | 118.1° | 120.0° |
| C40 | C37 | C36 | 125.3° | 120.0° |
| C40 | C37 | H14 | 117.4° | 120.1° |
| C42 | C39 | C33 | 124.0° | 120.0° |
| C42 | C39 | H15 | 118.0° | 120.0° |
| C39 | C42 | H16 | 118.1° | 120.0° |
| C37 | C36 | C33 | 122.5° | 120.0° |
| C37 | C36 | H12 | 118.7° | 120.0° |
| C36 | C37 | H14 | 117.4° | 119.9° |
| C39 | C33 | C36 | 112.8° | 120.0° |
| C39 | C33 | C30 | 125.1° | 120.0° |
| C33 | C39 | H15 | 118.0° | 120.0° |
| C03 | C01 | C02 | 119.8° | 120.2° |
| C01 | C03 | C06 | 120.4° | 120.1° |
| C03 | C01 | H2 | 120.1° | 119.9° |
| C01 | C03 | H4 | 119.8° | 119.9° |
| C01 | C02 | C04 | 119.6° | 120.4° |
| C02 | C01 | H2 | 120.1° | 119.9° |
| C01 | C02 | H3 | 120.2° | 119.8° |
| C03 | C06 | S10 | 123.3° | 119.8° |
| C03 | C06 | C05 | 120.6° | 120.2° |
| C06 | C03 | H4 | 119.8° | 120.0° |
| C36 | C33 | C30 | 122.1° | 120.0° |
| C33 | C36 | H12 | 118.7° | 120.0° |
| C33 | C30 | C28 | 118.9° | 109.5° |
| C33 | C30 | H10 | 107.0° | 109.5° |
| C33 | C30 | H11 | 107.0° | 109.5° |
| C16 | C14 | C11 | 122.6° | 120.4° |
| C14 | C16 | C18 | 123.2° | 119.7° |
| C16 | C14 | H1 | 118.7° | 119.8° |
| C14 | C16 | H7 | 118.4° | 120.1° |
| C14 | C11 | S10 | 127.0° | 119.1° |
| C14 | C11 | C12 | 118.7° | 120.4° |
| C11 | C14 | H1 | 118.7° | 119.8° |
| C16 | C18 | C25 | 122.4° | 120.0° |
| C16 | C18 | C15 | 112.4° | 119.9° |
| C18 | C16 | H7 | 118.4° | 120.2° |
| C02 | C04 | C05 | 121.4° | 120.5° |
| C04 | C02 | H3 | 120.2° | 119.8° |
| C02 | C04 | H5 | 119.3° | 119.9° |
| C30 | C28 | N27 | 120.4° | 109.5° |
| C30 | C28 | H8 | 106.7° | 109.5° |
| C30 | C28 | H9 | 106.7° | 109.5° |
| C28 | C30 | H10 | 107.1° | 109.5° |
| C28 | C30 | H11 | 107.1° | 109.5° |
| S10 | C06 | C05 | 116.1° | 120.1° |
| C06 | S10 | C11 | 109.0° | 102.9° |
| C06 | C05 | C04 | 118.2° | 118.8° |
| C06 | C05 | C07 | 115.7° | 122.0° |
| C28 | N27 | C25 | 132.3° | 120.0° |
| N27 | C28 | H8 | 106.7° | 109.5° |
| N27 | C28 | H9 | 106.7° | 109.5° |
| C28 | N27 | H29 | 113.9° | 119.9° |
| N27 | C25 | C18 | 129.5° | 120.0° |
| N27 | C25 | O26 | 113.5° | 120.0° |
| C25 | N27 | H29 | 113.8° | 120.0° |
| S10 | C11 | C12 | 114.2° | 120.5° |
| C11 | C12 | C15 | 116.2° | 119.2° |
| C11 | C12 | N09 | 115.9° | 122.4° |
| C25 | C18 | C15 | 125.2° | 120.1° |
| C18 | C25 | O26 | 117.0° | 120.0° |
| C18 | C15 | C12 | 126.9° | 120.4° |
| C18 | C15 | H6 | 116.6° | 119.8° |
| C04 | C05 | C07 | 126.1° | 119.3° |
| C05 | C04 | H5 | 119.3° | 119.6° |
| C05 | C07 | N09 | 127.4° | 128.9° |
| C05 | C07 | O08 | 117.1° | 115.6° |
| C15 | C12 | N09 | 127.8° | 118.4° |
| C12 | C15 | H6 | 116.6° | 119.8° |
| C12 | N09 | C07 | 135.4° | 130.3° |
| C12 | N09 | H13 | 112.3° | 114.8° |
| N09 | C07 | O08 | 115.5° | 115.5° |
| C07 | N09 | H13 | 112.3° | 114.9° |
| H8 | C28 | H9 | 109.4° | 109.4° |
| H10 | C30 | H11 | 109.5° | 109.5° |
| H50 | N48 | H49 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N48 | S45 | O46 | O47 | 118.4° | 123.0° |
| N48 | S45 | O46 | C40 | 115.0° | 114.1° |
| N48 | S45 | O47 | C40 | 114.2° | 114.0° |
| N48 | S45 | C40 | C42 | 116.0° | 90.0° |
| N48 | S45 | C40 | C37 | 64.0° | 90.4° |
| S45 | N48 | H50 | H49 | 120.0° | 179.9° |
| O46 | S45 | O47 | C40 | 127.4° | 123.0° |
| O46 | S45 | C40 | C42 | 0.5° | 156.4° |
| O46 | S45 | C40 | C37 | 179.4° | 23.1° |
| O46 | S45 | N48 | H50 | 180.0° | 66.4° |
| O46 | S45 | N48 | H49 | 60.0° | 113.5° |
| O47 | S45 | C40 | C42 | 129.4° | 23.5° |
| O47 | S45 | C40 | C37 | 50.7° | 156.1° |
| O47 | S45 | N48 | H50 | 55.6° | 66.5° |
| O47 | S45 | N48 | H49 | 175.6° | 113.6° |
| S45 | C40 | C42 | C37 | 179.9° | 179.6° |
| S45 | C40 | C42 | C39 | 180.0° | 180.0° |
| S45 | C40 | C37 | C36 | 179.9° | 179.9° |
| S45 | C40 | C37 | H14 | 0.1° | 0.1° |
| S45 | C40 | C42 | H16 | 0.0° | 0.4° |
| C40 | S45 | N48 | H50 | 61.3° | 180.0° |
| C40 | S45 | N48 | H49 | 58.7° | 0.1° |
| C40 | C42 | C39 | H16 | 180.0° | 179.6° |
| C42 | C40 | C37 | C36 | 0.0° | 0.4° |
| C40 | C42 | C39 | C33 | 0.0° | 0.1° |
| C42 | C40 | C37 | H14 | 180.0° | 179.7° |
| C40 | C42 | C39 | H15 | 180.0° | 179.9° |
| C37 | C40 | C42 | C39 | 0.0° | 0.4° |
| C40 | C37 | C36 | H14 | 180.0° | 180.0° |
| C40 | C37 | C36 | C33 | 0.1° | 0.0° |
| C40 | C37 | C36 | H12 | 179.9° | 180.0° |
| C37 | C40 | C42 | H16 | 180.0° | 180.0° |
| C42 | C39 | C33 | H15 | 180.0° | 180.0° |
| C42 | C39 | C33 | C36 | 0.1° | 0.2° |
| C42 | C39 | C33 | C30 | 180.0° | 180.0° |
| C37 | C36 | C33 | C39 | 0.1° | 0.3° |
| C37 | C36 | C33 | H12 | 180.0° | 180.0° |
| C37 | C36 | C33 | C30 | 179.9° | 180.0° |
| C39 | C33 | C36 | C30 | 179.9° | 179.7° |
| C39 | C33 | C30 | C28 | 24.1° | 90.3° |
| C39 | C33 | C30 | H10 | 97.3° | 149.7° |
| C39 | C33 | C30 | H11 | 145.4° | 29.7° |
| C39 | C33 | C36 | H12 | 179.9° | 179.7° |
| C33 | C39 | C42 | H16 | 180.0° | 179.7° |
| C03 | C01 | C02 | H2 | 180.0° | 179.9° |
| C01 | C03 | C06 | H4 | 180.0° | 180.0° |
| C03 | C01 | C02 | C04 | 0.1° | 0.5° |
| C01 | C03 | C06 | S10 | 179.7° | 179.6° |
| C01 | C03 | C06 | C05 | 0.7° | 0.2° |
| C03 | C01 | C02 | H3 | 179.9° | 179.7° |
| C02 | C01 | C03 | C06 | 0.1° | 0.1° |
| C01 | C02 | C04 | H3 | 180.0° | 179.7° |
| C01 | C02 | C04 | C05 | 0.1° | 0.6° |
| C02 | C01 | C03 | H4 | 179.8° | 179.9° |
| C01 | C02 | C04 | H5 | 179.9° | 179.9° |
| C03 | C06 | S10 | C05 | 179.1° | 179.8° |
| C03 | C06 | S10 | C11 | 108.4° | 119.8° |
| C03 | C06 | C05 | C04 | 1.0° | 0.1° |
| C03 | C06 | C05 | C07 | 179.9° | 179.0° |
| C06 | C03 | C01 | H2 | 179.9° | 180.0° |
| C36 | C33 | C30 | C28 | 156.0° | 90.0° |
| C36 | C33 | C30 | H10 | 82.6° | 30.0° |
| C36 | C33 | C30 | H11 | 34.7° | 150.0° |
| C33 | C36 | C37 | H14 | 179.9° | 180.0° |
| C36 | C33 | C39 | H15 | 179.9° | 179.7° |
| C33 | C30 | C28 | H10 | 121.3° | 120.0° |
| C33 | C30 | C28 | H11 | 121.3° | 120.0° |
| C33 | C30 | C28 | N27 | 23.6° | 180.0° |
| C33 | C30 | C28 | H8 | 97.9° | 60.0° |
| C33 | C30 | C28 | H9 | 145.2° | 60.0° |
| C33 | C30 | H10 | H11 | 115.7° | 120.0° |
| C30 | C33 | C36 | H12 | 0.1° | 0.0° |
| C30 | C33 | C39 | H15 | 0.0° | 0.0° |
| C16 | C14 | C11 | H1 | 180.0° | 179.9° |
| C14 | C16 | C18 | H7 | 180.0° | 180.0° |
| C16 | C14 | C11 | S10 | 179.6° | 179.7° |
| C16 | C14 | C11 | C12 | 0.7° | 0.0° |
| C14 | C16 | C18 | C25 | 179.9° | 180.0° |
| C14 | C16 | C18 | C15 | 0.0° | 0.0° |
| C11 | C14 | C16 | C18 | 0.2° | 0.0° |
| C14 | C11 | S10 | C06 | 110.3° | 119.3° |
| C14 | C11 | S10 | C12 | 179.0° | 179.7° |
| C14 | C11 | C12 | C15 | 1.0° | 0.0° |
| C14 | C11 | C12 | N09 | 179.9° | 180.0° |
| C11 | C14 | C16 | H7 | 179.8° | 179.9° |
| C16 | C18 | C25 | N27 | 39.9° | 0.0° |
| C16 | C18 | C25 | C15 | 179.9° | 180.0° |
| C16 | C18 | C25 | O26 | 140.2° | 179.9° |
| C16 | C18 | C15 | C12 | 0.4° | 0.0° |
| C18 | C16 | C14 | H1 | 179.8° | 180.0° |
| C16 | C18 | C15 | H6 | 179.6° | 180.0° |
| C02 | C04 | C05 | C06 | 0.7° | 0.3° |
| C02 | C04 | C05 | H5 | 180.0° | 179.5° |
| C02 | C04 | C05 | C07 | 179.5° | 179.5° |
| C04 | C02 | C01 | H2 | 179.9° | 179.5° |
| C30 | C28 | N27 | H8 | 121.6° | 120.0° |
| C30 | C28 | N27 | H9 | 121.6° | 120.0° |
| C30 | C28 | N27 | C25 | 124.5° | 180.0° |
| C30 | C28 | H8 | H9 | 115.1° | 120.0° |
| C28 | C30 | H10 | H11 | 115.7° | 120.0° |
| C30 | C28 | N27 | H29 | 55.5° | 0.1° |
| C06 | S10 | C11 | C12 | 68.7° | 61.0° |
| S10 | C06 | C05 | C04 | 179.9° | 179.7° |
| S10 | C06 | C05 | C07 | 1.0° | 1.1° |
| S10 | C06 | C03 | H4 | 0.2° | 0.4° |
| C05 | C06 | S10 | C11 | 70.6° | 60.3° |
| C06 | C05 | C04 | C07 | 178.8° | 179.2° |
| C06 | C05 | C07 | N09 | 48.2° | 42.5° |
| C06 | C05 | C07 | O08 | 132.6° | 136.9° |
| C05 | C06 | C03 | H4 | 179.3° | 179.8° |
| C06 | C05 | C04 | H5 | 179.3° | 179.8° |
| C28 | N27 | C25 | H29 | 180.0° | 179.9° |
| C28 | N27 | C25 | C18 | 179.8° | 180.0° |
| C28 | N27 | C25 | O26 | 0.1° | 0.0° |
| N27 | C28 | H8 | H9 | 115.0° | 120.0° |
| N27 | C28 | C30 | H10 | 145.0° | 60.0° |
| N27 | C28 | C30 | H11 | 97.7° | 60.0° |
| N27 | C25 | C18 | O26 | 180.0° | 179.9° |
| N27 | C25 | C18 | C15 | 140.2° | 180.0° |
| C25 | N27 | C28 | H8 | 113.9° | 60.0° |
| C25 | N27 | C28 | H9 | 3.0° | 60.0° |
| S10 | C11 | C12 | C15 | 179.9° | 179.7° |
| S10 | C11 | C12 | N09 | 1.0° | 0.3° |
| S10 | C11 | C14 | H1 | 0.3° | 0.3° |
| C11 | C12 | C15 | C18 | 0.9° | 0.0° |
| C11 | C12 | C15 | N09 | 178.7° | 180.0° |
| C11 | C12 | N09 | C07 | 48.0° | 45.0° |
| C12 | C11 | C14 | H1 | 179.3° | 180.0° |
| C11 | C12 | C15 | H6 | 179.1° | 180.0° |
| C11 | C12 | N09 | H13 | 132.0° | 134.9° |
| C25 | C18 | C15 | C12 | 179.7° | 180.0° |
| C25 | C18 | C15 | H6 | 0.3° | 0.0° |
| C25 | C18 | C16 | H7 | 0.1° | 0.1° |
| C18 | C25 | N27 | H29 | 0.2° | 0.0° |
| C15 | C18 | C25 | O26 | 39.7° | 0.0° |
| C18 | C15 | C12 | H6 | 180.0° | 180.0° |
| C18 | C15 | C12 | N09 | 179.6° | 180.0° |
| C15 | C18 | C16 | H7 | 180.0° | 180.0° |
| C04 | C05 | C07 | N09 | 132.9° | 136.6° |
| C04 | C05 | C07 | O08 | 46.3° | 43.9° |
| C05 | C04 | C02 | H3 | 179.8° | 179.6° |
| O26 | C25 | N27 | H29 | 179.8° | 179.9° |
| C05 | C07 | N09 | C12 | 0.8° | 1.8° |
| C05 | C07 | N09 | O08 | 179.2° | 179.5° |
| C07 | C05 | C04 | H5 | 0.5° | 1.0° |
| C05 | C07 | N09 | H13 | 179.2° | 178.2° |
| C15 | C12 | N09 | C07 | 133.3° | 135.0° |
| C15 | C12 | N09 | H13 | 46.8° | 45.0° |
| C12 | N09 | C07 | H13 | 180.0° | 180.0° |
| C12 | N09 | C07 | O08 | 179.9° | 178.8° |
| N09 | C12 | C15 | H6 | 0.4° | 0.1° |
| O08 | C07 | N09 | H13 | 0.0° | 1.3° |
| H1 | C14 | C16 | H7 | 0.2° | 0.0° |
| H2 | C01 | C02 | H3 | 0.1° | 0.2° |
| H2 | C01 | C03 | H4 | 0.1° | 0.0° |
| H3 | C02 | C04 | H5 | 0.2° | 0.2° |
| H8 | C28 | C30 | H10 | 23.4° | 60.0° |
| H8 | C28 | C30 | H11 | 140.8° | 180.0° |
| H8 | C28 | N27 | H29 | 66.1° | 120.1° |
| H9 | C28 | C30 | H10 | 93.5° | 180.0° |
| H9 | C28 | C30 | H11 | 23.9° | 60.0° |
| H9 | C28 | N27 | H29 | 177.0° | 120.0° |
| H12 | C36 | C37 | H14 | 0.1° | 0.0° |
| H15 | C39 | C42 | H16 | 0.0° | 0.3° |
