9LQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | sing | 1.55Å | 1.52Å | |
| C9 | N1 | sing | 1.44Å | 1.48Å | |
| C11 | N2 | sing | 1.44Å | 1.47Å | |
| O3 | S | doub | 1.42Å | 1.43Å | |
| N1 | S | sing | 1.66Å | 1.64Å | |
| N1 | C20 | sing | 1.50Å | 1.47Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| N2 | C19 | sing | 1.46Å | 1.46Å | |
| O2 | B | sing | 1.42Å | 1.36Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| S | C | sing | 1.76Å | 1.76Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| O1 | B | sing | 1.42Å | 1.37Å | |
| B | C18 | sing | 1.57Å | 1.58Å | |
| C20 | C19 | sing | 1.47Å | 1.44Å | |
| C1 | C | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | N | doub | 1.33Å | 1.34Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N | sing | 1.31Å | 1.32Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 114.4° | 109.6° |
| C10 | C9 | N1 | 113.5° | 116.5° |
| C9 | C10 | H8 | 108.3° | 109.5° |
| C9 | C10 | H9 | 108.2° | 109.4° |
| C10 | C9 | H7 | 108.4° | 108.1° |
| C10 | C9 | H6 | 108.5° | 108.1° |
| C10 | C11 | N2 | 117.4° | 110.3° |
| C10 | C11 | H11 | 107.5° | 109.3° |
| C10 | C11 | H10 | 107.5° | 109.2° |
| C11 | C10 | H8 | 108.2° | 109.5° |
| C11 | C10 | H9 | 108.2° | 109.4° |
| C9 | N1 | S | 123.4° | 120.5° |
| C9 | N1 | C20 | 117.2° | 118.9° |
| N1 | C9 | H7 | 108.4° | 108.0° |
| N1 | C9 | H6 | 108.5° | 107.9° |
| C11 | N2 | C12 | 116.0° | 111.0° |
| C11 | N2 | C19 | 114.4° | 106.1° |
| N2 | C11 | H11 | 107.4° | 109.4° |
| N2 | C11 | H10 | 107.5° | 109.3° |
| O3 | S | N1 | 106.4° | 106.4° |
| O3 | S | C | 107.4° | 106.4° |
| O3 | S | O | 119.7° | 123.1° |
| S | N1 | C20 | 115.5° | 120.6° |
| N1 | S | C | 108.1° | 107.2° |
| N1 | S | O | 106.8° | 106.4° |
| N1 | C20 | C19 | 111.1° | 106.9° |
| N1 | C20 | H22 | 109.1° | 110.0° |
| N1 | C20 | H23 | 109.0° | 110.0° |
| C12 | N2 | C19 | 116.9° | 111.0° |
| N2 | C12 | C13 | 113.5° | 109.5° |
| N2 | C12 | H13 | 108.5° | 109.5° |
| N2 | C12 | H12 | 108.5° | 109.5° |
| N2 | C19 | C20 | 114.8° | 114.4° |
| N2 | C19 | H20 | 108.2° | 108.5° |
| N2 | C19 | H21 | 108.1° | 108.4° |
| O2 | B | O1 | 119.3° | 120.0° |
| O2 | B | C18 | 117.4° | 120.0° |
| B | O2 | H19 | 109.5° | 114.0° |
| C12 | C13 | C18 | 122.4° | 120.0° |
| C12 | C13 | C14 | 118.0° | 120.1° |
| C13 | C12 | H13 | 108.5° | 109.5° |
| C13 | C12 | H12 | 108.5° | 109.5° |
| C | S | O | 108.0° | 106.4° |
| S | C | C1 | 118.2° | 120.3° |
| S | C | C5 | 120.5° | 120.3° |
| O1 | B | C18 | 123.2° | 120.0° |
| B | O1 | H18 | 109.5° | 113.9° |
| B | C18 | C13 | 125.4° | 120.1° |
| B | C18 | C17 | 116.7° | 120.1° |
| C19 | C20 | H22 | 109.1° | 110.0° |
| C19 | C20 | H23 | 109.0° | 110.0° |
| C20 | C19 | H20 | 108.1° | 108.5° |
| C20 | C19 | H21 | 108.1° | 108.5° |
| C | C1 | C2 | 120.4° | 121.0° |
| C1 | C | C5 | 121.2° | 119.4° |
| C | C1 | H | 119.9° | 119.4° |
| C1 | C2 | C3 | 120.7° | 121.1° |
| C2 | C1 | H | 119.8° | 119.5° |
| C1 | C2 | H1 | 119.7° | 119.4° |
| C | C5 | C6 | 124.5° | 122.2° |
| C | C5 | C4 | 117.6° | 119.6° |
| C2 | C3 | C4 | 120.7° | 119.5° |
| C3 | C2 | H1 | 119.7° | 119.5° |
| C2 | C3 | H2 | 119.6° | 120.3° |
| C6 | C5 | C4 | 117.7° | 118.2° |
| C5 | C6 | C7 | 119.2° | 118.6° |
| C5 | C6 | H3 | 120.4° | 120.7° |
| C5 | C4 | C3 | 119.3° | 119.3° |
| C5 | C4 | C8 | 117.2° | 118.6° |
| C3 | C4 | C8 | 123.4° | 122.1° |
| C4 | C3 | H2 | 119.6° | 120.2° |
| C6 | C7 | N | 124.1° | 121.9° |
| C7 | C6 | H3 | 120.4° | 120.7° |
| C6 | C7 | H4 | 117.9° | 119.0° |
| C4 | C8 | N | 124.2° | 119.9° |
| C4 | C8 | H5 | 117.9° | 120.1° |
| C18 | C13 | C14 | 119.6° | 119.9° |
| C13 | C18 | C17 | 117.7° | 119.8° |
| C13 | C14 | C15 | 120.9° | 120.1° |
| C13 | C14 | H14 | 119.6° | 119.9° |
| C7 | N | C8 | 117.6° | 122.8° |
| N | C7 | H4 | 118.0° | 119.1° |
| C18 | C17 | C16 | 121.7° | 119.8° |
| C18 | C17 | H17 | 119.2° | 120.1° |
| N | C8 | H5 | 117.9° | 120.1° |
| C14 | C15 | C16 | 120.0° | 120.2° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C15 | C14 | H14 | 119.5° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.1° |
| C16 | C17 | H17 | 119.2° | 120.1° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C15 | C16 | H16 | 119.9° | 119.9° |
| C16 | C15 | H15 | 120.0° | 119.8° |
| H22 | C20 | H23 | 109.5° | 110.0° |
| H20 | C19 | H21 | 109.5° | 108.4° |
| H11 | C11 | H10 | 109.5° | 109.3° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H7 | C9 | H6 | 109.5° | 107.8° |
| H13 | C12 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H8 | 120.7° | 120.1° |
| C9 | C10 | C11 | H9 | 120.7° | 120.0° |
| C10 | C9 | N1 | H7 | 120.6° | 121.9° |
| C10 | C9 | N1 | H6 | 120.6° | 121.8° |
| C9 | C10 | C11 | N2 | 83.4° | 38.5° |
| C10 | C9 | N1 | S | 162.2° | 90.4° |
| C10 | C9 | N1 | C20 | 41.1° | 89.4° |
| C9 | C10 | C11 | H11 | 37.7° | 158.8° |
| C9 | C10 | C11 | H10 | 155.4° | 81.7° |
| C9 | C10 | H8 | H9 | 117.8° | 119.9° |
| C10 | C9 | H7 | H6 | 118.2° | 116.7° |
| C11 | C10 | C9 | N1 | 34.6° | 41.1° |
| C10 | C11 | N2 | H11 | 121.2° | 120.3° |
| C10 | C11 | N2 | H10 | 121.1° | 120.1° |
| C10 | C11 | N2 | C12 | 149.0° | 139.3° |
| C10 | C11 | N2 | C19 | 70.3° | 100.0° |
| C10 | C11 | H11 | H10 | 116.4° | 119.5° |
| C11 | C10 | H8 | H9 | 117.8° | 119.9° |
| C11 | C10 | C9 | H7 | 155.2° | 163.0° |
| C11 | C10 | C9 | H6 | 86.0° | 80.6° |
| C9 | N1 | S | O3 | 27.8° | 27.1° |
| C9 | N1 | S | C20 | 157.0° | 179.7° |
| C9 | N1 | S | C | 87.4° | 86.5° |
| C9 | N1 | S | O | 156.6° | 159.9° |
| C9 | N1 | C20 | C19 | 93.3° | 68.0° |
| C9 | N1 | C20 | H22 | 27.0° | 51.4° |
| C9 | N1 | C20 | H23 | 146.5° | 172.6° |
| N1 | C9 | C10 | H8 | 155.4° | 161.3° |
| N1 | C9 | C10 | H9 | 86.1° | 78.9° |
| N1 | C9 | H7 | H6 | 118.2° | 116.4° |
| C11 | N2 | C12 | C19 | 139.7° | 117.8° |
| C11 | N2 | C12 | C13 | 179.1° | 72.3° |
| C11 | N2 | C19 | C20 | 55.4° | 92.3° |
| C11 | N2 | C19 | H20 | 65.4° | 146.4° |
| C11 | N2 | C19 | H21 | 176.2° | 28.9° |
| N2 | C11 | H11 | H10 | 116.4° | 119.7° |
| N2 | C11 | C10 | H8 | 155.8° | 81.7° |
| N2 | C11 | C10 | H9 | 37.3° | 158.4° |
| C11 | N2 | C12 | H13 | 60.3° | 167.8° |
| C11 | N2 | C12 | H12 | 58.5° | 47.8° |
| O3 | S | N1 | C | 115.1° | 113.6° |
| O3 | S | N1 | O | 128.9° | 132.8° |
| O3 | S | N1 | C20 | 175.2° | 152.7° |
| O3 | S | C | O | 130.3° | 132.9° |
| O3 | S | C | C1 | 121.7° | 127.9° |
| O3 | S | C | C5 | 55.1° | 52.0° |
| N1 | S | C | O | 115.2° | 113.6° |
| S | N1 | C20 | C19 | 108.2° | 111.8° |
| N1 | S | C | C1 | 7.2° | 14.3° |
| N1 | S | C | C5 | 169.6° | 165.6° |
| S | N1 | C20 | H22 | 131.5° | 128.8° |
| S | N1 | C20 | H23 | 12.0° | 7.6° |
| S | N1 | C9 | H7 | 77.2° | 31.5° |
| S | N1 | C9 | H6 | 41.6° | 147.8° |
| N1 | C20 | C19 | N2 | 76.2° | 58.0° |
| C20 | N1 | S | C | 69.6° | 93.7° |
| C20 | N1 | S | O | 46.4° | 19.8° |
| N1 | C20 | C19 | H22 | 120.3° | 119.4° |
| N1 | C20 | C19 | H23 | 120.2° | 119.4° |
| N1 | C20 | H22 | H23 | 119.2° | 121.2° |
| N1 | C20 | C19 | H20 | 44.6° | 179.3° |
| N1 | C20 | C19 | H21 | 163.0° | 63.1° |
| C20 | N1 | C9 | H7 | 79.4° | 148.7° |
| C20 | N1 | C9 | H6 | 161.8° | 32.4° |
| N2 | C12 | C13 | H13 | 120.6° | 120.0° |
| N2 | C12 | C13 | H12 | 120.6° | 120.0° |
| C12 | N2 | C19 | C20 | 164.2° | 147.0° |
| N2 | C12 | C13 | C18 | 72.9° | 80.0° |
| N2 | C12 | C13 | C14 | 106.2° | 100.3° |
| C12 | N2 | C19 | H20 | 75.0° | 25.7° |
| C12 | N2 | C19 | H21 | 43.5° | 91.8° |
| C12 | N2 | C11 | H11 | 89.9° | 19.0° |
| C12 | N2 | C11 | H10 | 27.8° | 100.6° |
| N2 | C12 | H13 | H12 | 118.2° | 120.0° |
| C19 | N2 | C12 | C13 | 41.1° | 170.0° |
| N2 | C19 | C20 | H20 | 120.8° | 121.3° |
| N2 | C19 | C20 | H21 | 120.8° | 121.1° |
| N2 | C19 | C20 | H22 | 44.1° | 61.4° |
| N2 | C19 | C20 | H23 | 163.6° | 177.4° |
| N2 | C19 | H20 | H21 | 117.6° | 117.5° |
| C19 | N2 | C11 | H11 | 50.9° | 139.7° |
| C19 | N2 | C11 | H10 | 168.6° | 20.1° |
| C19 | N2 | C12 | H13 | 79.5° | 50.0° |
| C19 | N2 | C12 | H12 | 161.7° | 70.0° |
| O2 | B | O1 | C18 | 177.2° | 180.0° |
| O2 | B | C18 | C13 | 35.9° | 0.0° |
| O2 | B | C18 | C17 | 139.4° | 180.0° |
| O2 | B | O1 | H18 | 180.0° | 0.0° |
| C12 | C13 | C18 | B | 5.2° | 0.0° |
| C12 | C13 | C18 | C14 | 179.1° | 179.7° |
| C12 | C13 | C18 | C17 | 179.6° | 180.0° |
| C12 | C13 | C14 | C15 | 178.9° | 179.7° |
| C13 | C12 | H13 | H12 | 118.2° | 120.0° |
| C12 | C13 | C14 | H14 | 1.1° | 0.0° |
| S | C | C1 | C5 | 176.7° | 179.9° |
| S | C | C1 | C2 | 175.8° | 180.0° |
| S | C | C5 | C6 | 1.0° | 0.1° |
| S | C | C5 | C4 | 174.3° | 180.0° |
| S | C | C1 | H | 4.1° | 0.2° |
| O | S | C | C1 | 108.0° | 99.2° |
| O | S | C | C5 | 75.3° | 80.8° |
| O1 | B | C18 | C13 | 146.9° | 180.0° |
| O1 | B | C18 | C17 | 37.8° | 0.0° |
| O1 | B | O2 | H19 | 180.0° | 0.1° |
| B | C18 | C13 | C17 | 175.3° | 180.0° |
| B | C18 | C13 | C14 | 173.9° | 179.7° |
| B | C18 | C17 | C16 | 173.8° | 180.0° |
| C18 | B | O2 | H19 | 2.7° | 179.9° |
| C18 | B | O1 | H18 | 2.8° | 180.0° |
| B | C18 | C17 | H17 | 6.2° | 0.0° |
| C19 | C20 | H22 | H23 | 119.2° | 121.3° |
| C20 | C19 | H20 | H21 | 117.5° | 117.7° |
| C | C1 | C2 | H | 180.0° | 179.8° |
| C | C1 | C2 | C3 | 0.9° | 0.0° |
| C1 | C | C5 | C6 | 177.7° | 180.0° |
| C1 | C | C5 | C4 | 2.3° | 0.1° |
| C | C1 | C2 | H1 | 179.2° | 179.9° |
| C2 | C1 | C | C5 | 0.9° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C1 | C2 | C3 | H2 | 178.9° | 180.0° |
| C | C5 | C6 | C4 | 175.3° | 179.9° |
| C | C5 | C4 | C3 | 2.1° | 0.1° |
| C | C5 | C6 | C7 | 174.0° | 180.0° |
| C | C5 | C4 | C8 | 174.0° | 180.0° |
| C5 | C | C1 | H | 179.1° | 179.7° |
| C | C5 | C6 | H3 | 6.1° | 0.1° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C8 | 175.4° | 180.0° |
| C3 | C2 | C1 | H | 179.1° | 179.8° |
| C6 | C5 | C4 | C3 | 177.7° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C8 | 1.6° | 0.1° |
| C5 | C6 | C7 | N | 0.3° | 0.1° |
| C5 | C6 | C7 | H4 | 179.7° | 179.9° |
| C5 | C4 | C3 | C8 | 175.9° | 180.0° |
| C4 | C5 | C6 | C7 | 1.4° | 0.1° |
| C5 | C4 | C8 | N | 0.9° | 0.1° |
| C5 | C4 | C3 | H2 | 179.6° | 180.0° |
| C4 | C5 | C6 | H3 | 178.6° | 180.0° |
| C5 | C4 | C8 | H5 | 179.1° | 180.0° |
| C3 | C4 | C8 | N | 176.8° | 180.0° |
| C4 | C3 | C2 | H1 | 178.9° | 179.9° |
| C3 | C4 | C8 | H5 | 3.2° | 0.0° |
| C6 | C7 | N | H4 | 180.0° | 180.0° |
| C6 | C7 | N | C8 | 0.5° | 0.0° |
| C4 | C8 | N | C7 | 0.2° | 0.0° |
| C4 | C8 | N | H5 | 180.0° | 180.0° |
| C8 | C4 | C3 | H2 | 4.6° | 0.0° |
| C18 | C13 | C14 | C15 | 0.2° | 0.6° |
| C13 | C18 | C17 | C16 | 1.9° | 0.0° |
| C18 | C13 | C12 | H13 | 166.6° | 40.0° |
| C18 | C13 | C12 | H12 | 47.7° | 160.0° |
| C13 | C18 | C17 | H17 | 178.1° | 180.0° |
| C18 | C13 | C14 | H14 | 179.8° | 179.7° |
| C14 | C13 | C18 | C17 | 1.4° | 0.3° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 1.2° | 0.5° |
| C14 | C13 | C12 | H13 | 14.4° | 139.7° |
| C14 | C13 | C12 | H12 | 133.2° | 19.7° |
| C13 | C14 | C15 | H15 | 178.8° | 179.7° |
| N | C7 | C6 | H3 | 179.7° | 180.0° |
| C7 | N | C8 | H5 | 179.8° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.9° | 0.0° |
| C18 | C17 | C16 | H16 | 179.1° | 180.0° |
| C8 | N | C7 | H4 | 179.5° | 179.9° |
| C14 | C15 | C16 | C17 | 0.7° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.3° | 179.7° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | H15 | 179.3° | 180.0° |
| C15 | C16 | C17 | H17 | 179.1° | 180.0° |
| C16 | C15 | C14 | H14 | 178.8° | 179.8° |
| H | C1 | C2 | H1 | 0.9° | 0.3° |
| H1 | C2 | C3 | H2 | 1.1° | 0.1° |
| H3 | C6 | C7 | H4 | 0.3° | 0.0° |
| H22 | C20 | C19 | H20 | 164.9° | 59.9° |
| H22 | C20 | C19 | H21 | 76.7° | 177.5° |
| H23 | C20 | C19 | H20 | 75.6° | 61.4° |
| H23 | C20 | C19 | H21 | 42.8° | 56.3° |
| H11 | C11 | C10 | H8 | 83.0° | 38.7° |
| H11 | C11 | C10 | H9 | 158.4° | 81.2° |
| H10 | C11 | C10 | H8 | 34.7° | 158.2° |
| H10 | C11 | C10 | H9 | 83.9° | 38.3° |
| H8 | C10 | C9 | H7 | 84.1° | 76.9° |
| H8 | C10 | C9 | H6 | 34.8° | 39.6° |
| H9 | C10 | C9 | H7 | 34.5° | 43.0° |
| H9 | C10 | C9 | H6 | 153.3° | 159.4° |
| H17 | C17 | C16 | H16 | 0.9° | 0.0° |
| H16 | C16 | C15 | H15 | 0.7° | 0.0° |
| H15 | C15 | C14 | H14 | 1.2° | 0.0° |
