6BU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.44Å | |
| C18 | C17 | sing | 1.53Å | 1.49Å | |
| C18 | C19 | sing | 1.53Å | 1.48Å | |
| C17 | S | sing | 1.81Å | 1.68Å | |
| C17 | C19 | sing | 1.53Å | 1.50Å | |
| S | N3 | sing | 1.66Å | 1.63Å | |
| S | O | doub | 1.42Å | 1.44Å | |
| N3 | C15 | sing | 1.40Å | 1.43Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.46Å | 1.48Å | Aromatic |
| O2 | C3 | doub | 1.21Å | 1.23Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.41Å | |
| C4 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | N | sing | 1.35Å | 1.37Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C | sing | 1.53Å | 1.48Å | |
| C2 | C | sing | 1.53Å | 1.51Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | C17 | 111.0° | 110.5° |
| O1 | S | N3 | 105.6° | 104.3° |
| O1 | S | O | 120.4° | 121.1° |
| C17 | C18 | C19 | 60.4° | 60.0° |
| C18 | C17 | S | 120.1° | 117.5° |
| C18 | C17 | C19 | 59.3° | 60.0° |
| C18 | C17 | H18 | 115.8° | 117.6° |
| C17 | C18 | H21 | 120.0° | 117.5° |
| C17 | C18 | H22 | 119.9° | 117.5° |
| C18 | C19 | C17 | 60.3° | 60.0° |
| C18 | C19 | H19 | 120.0° | 117.5° |
| C18 | C19 | H20 | 119.9° | 117.5° |
| C19 | C18 | H21 | 119.9° | 117.5° |
| C19 | C18 | H22 | 119.9° | 117.5° |
| S | C17 | C19 | 123.2° | 117.5° |
| C17 | S | N3 | 103.8° | 104.4° |
| C17 | S | O | 107.3° | 110.6° |
| S | C17 | H18 | 112.8° | 115.5° |
| C19 | C17 | H18 | 115.7° | 117.5° |
| C17 | C19 | H19 | 120.0° | 117.5° |
| C17 | C19 | H20 | 120.0° | 117.5° |
| N3 | S | O | 107.3° | 104.3° |
| S | N3 | C15 | 124.7° | 120.0° |
| S | N3 | H4 | 105.5° | 120.0° |
| N3 | C15 | C14 | 118.8° | 120.0° |
| N3 | C15 | C16 | 121.5° | 120.0° |
| C15 | N3 | H4 | 105.5° | 120.0° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.1° |
| C15 | C14 | H15 | 120.1° | 120.0° |
| C15 | C16 | C11 | 121.1° | 119.8° |
| C15 | C16 | H14 | 119.4° | 120.1° |
| C14 | C13 | C12 | 120.4° | 120.2° |
| C13 | C14 | H15 | 120.1° | 119.9° |
| C14 | C13 | H16 | 119.8° | 119.9° |
| C16 | C11 | C12 | 118.0° | 119.8° |
| C16 | C11 | C8 | 121.2° | 120.1° |
| C11 | C16 | H14 | 119.5° | 120.1° |
| C13 | C12 | C11 | 121.0° | 120.0° |
| C12 | C13 | H16 | 119.8° | 119.9° |
| C13 | C12 | H17 | 119.5° | 120.0° |
| C12 | C11 | C8 | 120.6° | 120.1° |
| C11 | C12 | H17 | 119.5° | 120.0° |
| C11 | C8 | C7 | 121.9° | 119.8° |
| C11 | C8 | C9 | 119.4° | 119.8° |
| C7 | C8 | C9 | 118.7° | 120.4° |
| C8 | C7 | C6 | 121.8° | 120.5° |
| C8 | C7 | H13 | 119.1° | 119.7° |
| C8 | C9 | C10 | 119.6° | 119.7° |
| C8 | C9 | H12 | 120.2° | 120.2° |
| C7 | C6 | C5 | 119.2° | 119.9° |
| C7 | C6 | H1 | 120.4° | 120.0° |
| C6 | C7 | H13 | 119.1° | 119.7° |
| C9 | C10 | C5 | 121.8° | 119.6° |
| C9 | C10 | N1 | 131.7° | 133.6° |
| C10 | C9 | H12 | 120.2° | 120.2° |
| C6 | C5 | C10 | 118.9° | 120.0° |
| C6 | C5 | C4 | 136.4° | 133.7° |
| C5 | C6 | H1 | 120.4° | 120.0° |
| C5 | C10 | N1 | 106.5° | 106.8° |
| C10 | C5 | C4 | 103.7° | 106.3° |
| C10 | N1 | N2 | 111.8° | 109.1° |
| C10 | N1 | H2 | 124.1° | 125.4° |
| C5 | C4 | N | 126.5° | 126.2° |
| C5 | C4 | N2 | 107.7° | 107.7° |
| O2 | C3 | N | 123.2° | 120.0° |
| O2 | C3 | C2 | 122.4° | 120.0° |
| N1 | N2 | C4 | 104.6° | 110.1° |
| N2 | N1 | H2 | 124.1° | 125.4° |
| N | C4 | N2 | 118.8° | 126.2° |
| C4 | N | C3 | 129.5° | 120.0° |
| C4 | N | H10 | 115.3° | 120.0° |
| N | C3 | C2 | 114.4° | 120.0° |
| C3 | N | H10 | 115.3° | 120.0° |
| C3 | C2 | C1 | 118.2° | 117.5° |
| C3 | C2 | C | 117.9° | 117.5° |
| C3 | C2 | H3 | 116.3° | 115.5° |
| C2 | C1 | C | 60.5° | 60.0° |
| C1 | C2 | C | 58.8° | 60.0° |
| C1 | C2 | H3 | 116.6° | 117.5° |
| C2 | C1 | H6 | 119.9° | 117.5° |
| C2 | C1 | H7 | 119.9° | 117.5° |
| C1 | C | C2 | 60.7° | 60.0° |
| C | C1 | H6 | 119.9° | 117.5° |
| C | C1 | H7 | 119.9° | 117.5° |
| C1 | C | H8 | 119.9° | 117.5° |
| C1 | C | H9 | 119.9° | 117.5° |
| C | C2 | H3 | 116.6° | 117.5° |
| C2 | C | H8 | 119.9° | 117.5° |
| C2 | C | H9 | 119.9° | 117.5° |
| H6 | C1 | H7 | 109.5° | 115.6° |
| H8 | C | H9 | 109.5° | 115.6° |
| H19 | C19 | H20 | 109.5° | 115.6° |
| H21 | C18 | H22 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | C17 | C18 | 83.1° | 5.2° |
| O1 | S | C17 | N3 | 113.1° | 111.6° |
| O1 | S | C17 | O | 133.5° | 136.8° |
| O1 | S | C17 | C19 | 154.1° | 63.4° |
| O1 | S | N3 | O | 129.7° | 127.9° |
| O1 | S | N3 | C15 | 172.4° | 51.0° |
| O1 | S | N3 | H4 | 65.5° | 128.9° |
| O1 | S | C17 | H18 | 58.9° | 151.0° |
| C17 | C18 | C19 | H21 | 109.6° | 107.5° |
| C17 | C18 | C19 | H22 | 109.6° | 107.4° |
| C18 | C17 | S | C19 | 71.0° | 68.6° |
| C18 | C17 | S | H18 | 142.1° | 145.7° |
| C18 | C17 | C19 | H18 | 106.0° | 107.6° |
| C18 | C17 | S | N3 | 163.8° | 106.4° |
| C18 | C17 | S | O | 50.3° | 142.0° |
| C17 | C18 | C19 | H19 | 109.6° | 107.5° |
| C17 | C18 | C19 | H20 | 109.6° | 107.6° |
| C17 | C18 | H21 | H22 | 144.5° | 145.7° |
| C18 | C19 | H19 | H20 | 144.6° | 145.6° |
| C19 | C18 | H21 | H22 | 144.5° | 145.7° |
| S | C17 | C19 | H18 | 146.1° | 144.9° |
| C17 | S | N3 | O | 113.4° | 116.1° |
| C17 | S | N3 | C15 | 70.7° | 65.0° |
| C17 | S | N3 | H4 | 51.4° | 115.1° |
| S | C17 | C19 | H19 | 1.6° | 145.0° |
| S | C17 | C19 | H20 | 142.5° | 0.1° |
| S | C17 | C18 | H21 | 3.5° | 0.0° |
| S | C17 | C18 | H22 | 137.4° | 145.0° |
| C19 | C17 | S | N3 | 92.8° | 175.0° |
| C19 | C17 | S | O | 20.6° | 73.4° |
| C17 | C19 | H19 | H20 | 144.6° | 145.8° |
| S | N3 | C15 | H4 | 122.1° | 179.9° |
| S | N3 | C15 | C14 | 113.1° | 44.9° |
| S | N3 | C15 | C16 | 66.9° | 135.0° |
| N3 | S | C17 | H18 | 54.1° | 39.4° |
| O | S | N3 | C15 | 42.7° | 178.9° |
| O | S | N3 | H4 | 164.8° | 1.0° |
| O | S | C17 | H18 | 167.6° | 72.3° |
| N3 | C15 | C14 | C16 | 180.0° | 179.9° |
| N3 | C15 | C14 | C13 | 179.6° | 179.9° |
| N3 | C15 | C16 | C11 | 179.4° | 179.9° |
| N3 | C15 | C16 | H14 | 0.6° | 0.0° |
| N3 | C15 | C14 | H15 | 0.4° | 0.0° |
| C15 | C14 | C13 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.5° | 0.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | N3 | H4 | 9.0° | 135.0° |
| C14 | C15 | C16 | H14 | 179.5° | 179.9° |
| C15 | C14 | C13 | H16 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C16 | C11 | H14 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 0.5° | 0.0° |
| C15 | C16 | C11 | C8 | 174.0° | 179.7° |
| C16 | C15 | N3 | H4 | 171.0° | 45.1° |
| C16 | C15 | C14 | H15 | 179.7° | 180.0° |
| C14 | C13 | C12 | H16 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H17 | 179.8° | 179.7° |
| C16 | C11 | C12 | C13 | 0.4° | 0.0° |
| C16 | C11 | C12 | C8 | 174.6° | 179.7° |
| C16 | C11 | C8 | C7 | 30.0° | 0.3° |
| C16 | C11 | C8 | C9 | 148.8° | 179.4° |
| C16 | C11 | C12 | H17 | 179.6° | 179.7° |
| C13 | C12 | C11 | H17 | 180.0° | 179.7° |
| C13 | C12 | C11 | C8 | 174.3° | 179.7° |
| C12 | C13 | C14 | H15 | 179.9° | 180.0° |
| C12 | C11 | C8 | C7 | 155.5° | 180.0° |
| C12 | C11 | C8 | C9 | 25.7° | 0.3° |
| C12 | C11 | C16 | H14 | 179.5° | 180.0° |
| C11 | C12 | C13 | H16 | 179.9° | 180.0° |
| C11 | C8 | C7 | C9 | 178.8° | 179.8° |
| C11 | C8 | C7 | C6 | 176.6° | 179.7° |
| C11 | C8 | C9 | C10 | 177.1° | 179.7° |
| C11 | C8 | C9 | H12 | 2.8° | 0.3° |
| C11 | C8 | C7 | H13 | 3.4° | 0.2° |
| C8 | C11 | C16 | H14 | 5.9° | 0.3° |
| C8 | C11 | C12 | H17 | 5.7° | 0.0° |
| C8 | C7 | C6 | H13 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.7° | 0.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | H1 | 179.8° | 180.0° |
| C7 | C8 | C9 | H12 | 178.3° | 180.0° |
| C9 | C8 | C7 | C6 | 2.3° | 0.1° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 1.2° | 0.0° |
| C8 | C9 | C10 | N1 | 176.1° | 180.0° |
| C9 | C8 | C7 | H13 | 177.8° | 180.0° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C7 | C6 | C5 | C10 | 3.1° | 0.1° |
| C7 | C6 | C5 | C4 | 169.1° | 180.0° |
| C9 | C10 | C5 | C6 | 3.7° | 0.0° |
| C9 | C10 | C5 | N1 | 178.0° | 180.0° |
| C9 | C10 | C5 | C4 | 173.8° | 180.0° |
| C9 | C10 | N1 | N2 | 171.5° | 180.0° |
| C9 | C10 | N1 | H2 | 8.5° | 0.0° |
| C6 | C5 | C10 | C4 | 170.1° | 180.0° |
| C6 | C5 | C10 | N1 | 174.2° | 180.0° |
| C6 | C5 | C4 | N | 25.0° | 0.0° |
| C6 | C5 | C4 | N2 | 174.7° | 180.0° |
| C5 | C6 | C7 | H13 | 179.8° | 180.0° |
| C5 | C10 | N1 | N2 | 10.8° | 0.0° |
| C10 | C5 | C4 | N | 167.7° | 180.0° |
| C10 | C5 | C4 | N2 | 18.0° | 0.0° |
| C10 | C5 | C6 | H1 | 176.9° | 180.0° |
| C5 | C10 | N1 | H2 | 169.2° | 180.0° |
| C5 | C10 | C9 | H12 | 178.7° | 180.0° |
| N1 | C10 | C5 | C4 | 4.2° | 0.0° |
| C10 | N1 | N2 | H2 | 180.0° | 180.0° |
| C10 | N1 | N2 | C4 | 22.4° | 0.0° |
| N1 | C10 | C9 | H12 | 3.9° | 0.0° |
| C5 | C4 | N2 | N1 | 24.1° | 0.0° |
| C5 | C4 | N | N2 | 146.7° | 180.0° |
| C5 | C4 | N | C3 | 40.4° | 180.0° |
| C4 | C5 | C6 | H1 | 10.9° | 0.1° |
| C5 | C4 | N | H10 | 139.7° | 0.0° |
| O2 | C3 | N | C4 | 6.1° | 0.0° |
| O2 | C3 | N | C2 | 178.6° | 180.0° |
| O2 | C3 | C2 | C1 | 33.0° | 68.6° |
| O2 | C3 | C2 | C | 34.6° | 0.0° |
| O2 | C3 | C2 | H3 | 179.4° | 145.7° |
| O2 | C3 | N | H10 | 173.9° | 180.0° |
| N1 | N2 | C4 | N | 176.5° | 180.0° |
| C4 | N | C3 | H10 | 180.0° | 179.9° |
| C4 | N | C3 | C2 | 175.3° | 180.0° |
| N2 | C4 | N | C3 | 172.9° | 0.0° |
| C4 | N2 | N1 | H2 | 157.6° | 180.0° |
| N2 | C4 | N | H10 | 7.1° | 179.9° |
| N | C3 | C2 | C1 | 145.5° | 111.4° |
| N | C3 | C2 | C | 146.9° | 180.0° |
| N | C3 | C2 | H3 | 0.9° | 34.3° |
| C3 | C2 | C1 | C | 107.2° | 107.5° |
| C3 | C2 | C1 | H3 | 146.3° | 145.0° |
| C3 | C2 | C | H3 | 145.9° | 145.0° |
| C3 | C2 | C1 | H6 | 143.2° | 145.0° |
| C3 | C2 | C1 | H7 | 2.3° | 0.0° |
| C3 | C2 | C | H8 | 142.6° | 0.0° |
| C3 | C2 | C | H9 | 1.9° | 145.0° |
| C2 | C3 | N | H10 | 4.6° | 0.1° |
| C2 | C1 | C | H6 | 109.6° | 107.4° |
| C2 | C1 | C | H7 | 109.6° | 107.4° |
| C1 | C2 | C | H3 | 106.4° | 107.5° |
| C2 | C1 | H6 | H7 | 144.5° | 145.7° |
| C2 | C1 | C | H8 | 109.6° | 107.5° |
| C2 | C1 | C | H9 | 109.6° | 107.5° |
| C | C1 | H6 | H7 | 144.4° | 145.8° |
| C1 | C | H8 | H9 | 144.4° | 145.6° |
| C2 | C | H8 | H9 | 144.3° | 145.7° |
| H1 | C6 | C7 | H13 | 0.2° | 0.1° |
| H3 | C2 | C1 | H6 | 3.2° | 0.0° |
| H3 | C2 | C1 | H7 | 144.0° | 145.0° |
| H3 | C2 | C | H8 | 3.3° | 145.0° |
| H3 | C2 | C | H9 | 144.0° | 0.0° |
| H6 | C1 | C | H8 | 0.0° | 145.0° |
| H6 | C1 | C | H9 | 140.7° | 0.1° |
| H7 | C1 | C | H8 | 140.7° | 0.1° |
| H7 | C1 | C | H9 | 0.0° | 145.0° |
| H15 | C14 | C13 | H16 | 0.1° | 0.0° |
| H16 | C13 | C12 | H17 | 0.1° | 0.3° |
| H18 | C17 | C19 | H19 | 144.5° | 0.1° |
| H18 | C17 | C19 | H20 | 3.6° | 145.0° |
| H18 | C17 | C18 | H21 | 144.5° | 145.0° |
| H18 | C17 | C18 | H22 | 3.6° | 0.0° |
| H19 | C19 | C18 | H21 | 0.1° | 145.0° |
| H19 | C19 | C18 | H22 | 140.9° | 0.1° |
| H20 | C19 | C18 | H21 | 140.8° | 0.1° |
| H20 | C19 | C18 | H22 | 0.0° | 145.0° |
