9QL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C10 | doub | 1.22Å | 1.39Å | |
| O8 | C7 | doub | 1.22Å | 1.19Å | |
| O30 | N28 | doub | 1.22Å | 1.40Å | |
| C10 | N11 | sing | 1.35Å | 1.32Å | |
| C10 | C9 | sing | 1.47Å | 1.37Å | |
| O29 | N28 | sing | 1.22Å | 1.17Å | |
| N28 | C6 | sing | 1.48Å | 1.45Å | |
| C15 | N11 | sing | 1.47Å | 1.45Å | |
| C7 | C9 | sing | 1.46Å | 1.53Å | |
| C7 | C1 | sing | 1.48Å | 1.52Å | |
| N11 | N12 | sing | 1.40Å | 1.38Å | |
| C9 | C13 | doub | 1.40Å | 1.38Å | |
| C6 | C1 | doub | 1.40Å | 1.53Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.52Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.53Å | Aromatic |
| N12 | C13 | sing | 1.36Å | 1.32Å | |
| C5 | C4 | doub | 1.39Å | 1.52Å | Aromatic |
| C13 | C22 | sing | 1.47Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.53Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.53Å | Aromatic |
| C4 | N16 | sing | 1.39Å | 1.44Å | |
| C23 | C22 | doub | 1.40Å | 1.52Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.53Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.53Å | Aromatic |
| N16 | C21 | sing | 1.47Å | 1.52Å | |
| N16 | C17 | sing | 1.47Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | doub | 1.38Å | 1.53Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.53Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.38Å | 1.53Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.45Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å | |
| N12 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C10 | N11 | 123.6° | 126.5° |
| O14 | C10 | C9 | 127.7° | 126.5° |
| O8 | C7 | C9 | 120.6° | 120.0° |
| O8 | C7 | C1 | 116.4° | 120.0° |
| O30 | N28 | O29 | 120.3° | 120.0° |
| O30 | N28 | C6 | 118.8° | 120.0° |
| N11 | C10 | C9 | 108.6° | 106.9° |
| C10 | N11 | C15 | 125.7° | 125.5° |
| C10 | N11 | N12 | 108.2° | 109.1° |
| C10 | C9 | C7 | 123.3° | 126.8° |
| C10 | C9 | C13 | 106.8° | 106.4° |
| O29 | N28 | C6 | 120.8° | 120.0° |
| N28 | C6 | C1 | 122.8° | 120.1° |
| N28 | C6 | C5 | 117.1° | 120.0° |
| C15 | N11 | N12 | 126.0° | 125.5° |
| N11 | C15 | H1 | 109.5° | 109.5° |
| N11 | C15 | H2 | 109.5° | 109.5° |
| N11 | C15 | H3 | 109.5° | 109.5° |
| C9 | C7 | C1 | 123.0° | 120.0° |
| C7 | C9 | C13 | 129.9° | 126.8° |
| C7 | C1 | C6 | 120.3° | 120.1° |
| C7 | C1 | C2 | 119.2° | 120.1° |
| N11 | N12 | C13 | 108.4° | 109.7° |
| N11 | N12 | H23 | 109.7° | 125.2° |
| C9 | C13 | N12 | 107.9° | 107.9° |
| C9 | C13 | C22 | 131.4° | 126.0° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C6 | C1 | C2 | 120.5° | 119.9° |
| C6 | C5 | C4 | 119.4° | 120.0° |
| C6 | C5 | H14 | 120.3° | 120.0° |
| C1 | C2 | C3 | 119.5° | 119.9° |
| C1 | C2 | H12 | 120.2° | 120.0° |
| N12 | C13 | C22 | 120.7° | 126.0° |
| C13 | N12 | H23 | 109.7° | 125.1° |
| C5 | C4 | C3 | 121.3° | 120.2° |
| C5 | C4 | N16 | 117.3° | 119.9° |
| C4 | C5 | H14 | 120.3° | 120.0° |
| C13 | C22 | C23 | 119.2° | 120.2° |
| C13 | C22 | C27 | 120.5° | 120.1° |
| C2 | C3 | C4 | 119.2° | 120.1° |
| C3 | C2 | H12 | 120.2° | 120.0° |
| C2 | C3 | H13 | 120.4° | 120.0° |
| C3 | C4 | N16 | 121.4° | 120.0° |
| C4 | C3 | H13 | 120.4° | 120.0° |
| C4 | N16 | C21 | 121.8° | 111.0° |
| C4 | N16 | C17 | 123.0° | 111.0° |
| C22 | C23 | C24 | 120.4° | 119.8° |
| C23 | C22 | C27 | 120.2° | 119.7° |
| C22 | C23 | H20 | 119.8° | 120.1° |
| C23 | C24 | C25 | 119.4° | 120.2° |
| C23 | C24 | H10 | 120.3° | 119.9° |
| C24 | C23 | H20 | 119.8° | 120.0° |
| C22 | C27 | C26 | 119.3° | 119.8° |
| C22 | C27 | H22 | 120.4° | 120.1° |
| C21 | N16 | C17 | 111.6° | 111.1° |
| N16 | C21 | C20 | 110.2° | 109.6° |
| N16 | C21 | H8 | 109.3° | 109.4° |
| N16 | C21 | H9 | 109.3° | 109.4° |
| N16 | C17 | C18 | 111.6° | 109.5° |
| N16 | C17 | H4 | 108.9° | 109.4° |
| N16 | C17 | H5 | 108.9° | 109.5° |
| C21 | C20 | C19 | 111.1° | 109.3° |
| C21 | C20 | H6 | 109.1° | 109.5° |
| C21 | C20 | H7 | 109.1° | 109.6° |
| C20 | C21 | H8 | 109.3° | 109.5° |
| C20 | C21 | H9 | 109.3° | 109.5° |
| C24 | C25 | C26 | 120.1° | 120.3° |
| C25 | C24 | H10 | 120.3° | 119.9° |
| C24 | C25 | H21 | 119.9° | 119.9° |
| C27 | C26 | C25 | 120.5° | 120.2° |
| C27 | C26 | H11 | 119.7° | 119.9° |
| C26 | C27 | H22 | 120.4° | 120.1° |
| C17 | C18 | C19 | 114.0° | 109.3° |
| C18 | C17 | H4 | 108.9° | 109.5° |
| C18 | C17 | H5 | 108.9° | 109.5° |
| C17 | C18 | H16 | 108.3° | 109.5° |
| C17 | C18 | H17 | 108.3° | 109.5° |
| C25 | C26 | H11 | 119.8° | 119.9° |
| C26 | C25 | H21 | 120.0° | 119.8° |
| C20 | C19 | C18 | 113.0° | 109.1° |
| C19 | C20 | H6 | 109.0° | 109.5° |
| C19 | C20 | H7 | 109.1° | 109.5° |
| C20 | C19 | H18 | 108.6° | 109.5° |
| C20 | C19 | H19 | 108.6° | 109.5° |
| C19 | C18 | H16 | 108.3° | 109.5° |
| C19 | C18 | H17 | 108.3° | 109.5° |
| C18 | C19 | H18 | 108.6° | 109.5° |
| C18 | C19 | H19 | 108.6° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.4° |
| H1 | C15 | H3 | 109.4° | 109.4° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.4° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C10 | N11 | C9 | 179.4° | 179.8° |
| O14 | C10 | N11 | C15 | 1.1° | 0.3° |
| O14 | C10 | C9 | C7 | 0.6° | 0.2° |
| O14 | C10 | N11 | N12 | 179.4° | 179.8° |
| O14 | C10 | C9 | C13 | 179.8° | 179.8° |
| O8 | C7 | C9 | C10 | 5.2° | 152.7° |
| O8 | C7 | C9 | C1 | 177.2° | 180.0° |
| O8 | C7 | C9 | C13 | 175.3° | 27.3° |
| O8 | C7 | C1 | C6 | 74.4° | 135.4° |
| O8 | C7 | C1 | C2 | 103.6° | 44.8° |
| O30 | N28 | O29 | C6 | 177.9° | 179.9° |
| O30 | N28 | C6 | C1 | 139.5° | 42.0° |
| O30 | N28 | C6 | C5 | 41.2° | 137.9° |
| C10 | N11 | C15 | N12 | 177.9° | 180.0° |
| N11 | C10 | C9 | C7 | 178.8° | 180.0° |
| N11 | C10 | C9 | C13 | 0.9° | 0.0° |
| C10 | N11 | N12 | C13 | 1.2° | 0.1° |
| C10 | N11 | C15 | H1 | 180.0° | 0.0° |
| C10 | N11 | C15 | H2 | 60.0° | 120.0° |
| C10 | N11 | C15 | H3 | 60.0° | 120.0° |
| C10 | N11 | N12 | H23 | 118.6° | 180.0° |
| C9 | C10 | N11 | C15 | 179.5° | 180.0° |
| C10 | C9 | C7 | C13 | 179.5° | 180.0° |
| C10 | C9 | C7 | C1 | 172.0° | 27.3° |
| C9 | C10 | N11 | N12 | 1.3° | 0.0° |
| C10 | C9 | C13 | N12 | 0.1° | 0.0° |
| C10 | C9 | C13 | C22 | 178.8° | 180.0° |
| O29 | N28 | C6 | C1 | 42.5° | 137.9° |
| O29 | N28 | C6 | C5 | 136.8° | 42.2° |
| N28 | C6 | C1 | C7 | 1.6° | 0.3° |
| N28 | C6 | C1 | C5 | 179.3° | 179.9° |
| N28 | C6 | C1 | C2 | 179.7° | 179.9° |
| N28 | C6 | C5 | C4 | 179.9° | 180.0° |
| N28 | C6 | C5 | H14 | 0.1° | 0.0° |
| C15 | N11 | N12 | C13 | 179.5° | 180.0° |
| N11 | C15 | H1 | H2 | 120.0° | 120.0° |
| N11 | C15 | H1 | H3 | 120.0° | 120.0° |
| N11 | C15 | H2 | H3 | 120.0° | 120.1° |
| C15 | N11 | N12 | H23 | 59.7° | 0.0° |
| C9 | C7 | C1 | C6 | 108.3° | 44.6° |
| C9 | C7 | C1 | C2 | 73.7° | 135.2° |
| C7 | C9 | C13 | N12 | 179.5° | 180.0° |
| C7 | C9 | C13 | C22 | 1.6° | 0.0° |
| C1 | C7 | C9 | C13 | 7.5° | 152.7° |
| C7 | C1 | C6 | C2 | 178.0° | 179.8° |
| C7 | C1 | C6 | C5 | 179.1° | 179.8° |
| C7 | C1 | C2 | C3 | 178.9° | 179.7° |
| C7 | C1 | C2 | H12 | 1.2° | 0.2° |
| N11 | N12 | C13 | C9 | 0.7° | 0.1° |
| N11 | N12 | C13 | H23 | 119.8° | 179.9° |
| N11 | N12 | C13 | C22 | 179.7° | 180.0° |
| N12 | N11 | C15 | H1 | 2.1° | 180.0° |
| N12 | N11 | C15 | H2 | 118.0° | 60.0° |
| N12 | N11 | C15 | H3 | 122.0° | 60.1° |
| C9 | C13 | N12 | C22 | 179.0° | 180.0° |
| C9 | C13 | C22 | C23 | 60.0° | 59.7° |
| C9 | C13 | C22 | C27 | 123.1° | 120.6° |
| C9 | C13 | N12 | H23 | 119.1° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.1° |
| C6 | C1 | C2 | H12 | 179.2° | 180.0° |
| C1 | C6 | C5 | H14 | 179.4° | 179.9° |
| C5 | C6 | C1 | C2 | 1.0° | 0.0° |
| C6 | C5 | C4 | H14 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | N16 | 179.6° | 180.0° |
| C1 | C2 | C3 | H12 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H13 | 179.9° | 179.9° |
| N12 | C13 | C22 | C23 | 118.7° | 120.3° |
| N12 | C13 | C22 | C27 | 58.2° | 59.4° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | N16 | 179.5° | 180.0° |
| C5 | C4 | N16 | C21 | 35.2° | 180.0° |
| C5 | C4 | N16 | C17 | 167.7° | 55.8° |
| C5 | C4 | C3 | H13 | 179.7° | 180.0° |
| C13 | C22 | C23 | C27 | 176.9° | 179.7° |
| C13 | C22 | C23 | C24 | 179.0° | 180.0° |
| C13 | C22 | C27 | C26 | 178.4° | 180.0° |
| C13 | C22 | C23 | H20 | 1.0° | 0.0° |
| C13 | C22 | C27 | H22 | 1.6° | 0.1° |
| C22 | C13 | N12 | H23 | 59.9° | 0.0° |
| C2 | C3 | C4 | H13 | 180.0° | 180.0° |
| C2 | C3 | C4 | N16 | 179.8° | 180.0° |
| C3 | C4 | N16 | C21 | 145.3° | 0.1° |
| C3 | C4 | N16 | C17 | 11.8° | 124.2° |
| C4 | C3 | C2 | H12 | 179.9° | 180.0° |
| C3 | C4 | C5 | H14 | 179.9° | 179.9° |
| C4 | N16 | C21 | C17 | 159.4° | 124.1° |
| C4 | N16 | C21 | C20 | 105.7° | 174.2° |
| C4 | N16 | C17 | C18 | 110.3° | 174.2° |
| C4 | N16 | C17 | H4 | 10.0° | 54.2° |
| C4 | N16 | C17 | H5 | 129.3° | 65.8° |
| C4 | N16 | C21 | H8 | 134.2° | 65.8° |
| C4 | N16 | C21 | H9 | 14.4° | 54.2° |
| N16 | C4 | C3 | H13 | 0.2° | 0.0° |
| N16 | C4 | C5 | H14 | 0.4° | 0.0° |
| C22 | C23 | C24 | H20 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.4° | 0.0° |
| C23 | C22 | C27 | C26 | 1.5° | 0.3° |
| C22 | C23 | C24 | H10 | 178.6° | 179.8° |
| C23 | C22 | C27 | H22 | 178.5° | 179.8° |
| C24 | C23 | C22 | C27 | 2.1° | 0.3° |
| C23 | C24 | C25 | H10 | 180.0° | 179.8° |
| C23 | C24 | C25 | C26 | 0.1° | 0.3° |
| C23 | C24 | C25 | H21 | 179.9° | 179.7° |
| C22 | C27 | C26 | H22 | 180.0° | 179.9° |
| C22 | C27 | C26 | C25 | 0.3° | 0.1° |
| C22 | C27 | C26 | H11 | 179.7° | 179.7° |
| C27 | C22 | C23 | H20 | 177.9° | 179.7° |
| N16 | C21 | C20 | H8 | 120.1° | 120.0° |
| N16 | C21 | C20 | H9 | 120.1° | 120.0° |
| C21 | N16 | C17 | C18 | 48.8° | 61.8° |
| N16 | C21 | C20 | C19 | 57.7° | 59.2° |
| C21 | N16 | C17 | H4 | 169.1° | 178.2° |
| C21 | N16 | C17 | H5 | 71.5° | 58.3° |
| N16 | C21 | C20 | H6 | 178.0° | 60.7° |
| N16 | C21 | C20 | H7 | 62.5° | 179.1° |
| N16 | C21 | H8 | H9 | 119.7° | 119.9° |
| C17 | N16 | C21 | C20 | 53.8° | 61.8° |
| N16 | C17 | C18 | H4 | 120.3° | 120.0° |
| N16 | C17 | C18 | H5 | 120.3° | 120.1° |
| N16 | C17 | C18 | C19 | 48.3° | 59.2° |
| N16 | C17 | H4 | H5 | 119.0° | 120.0° |
| C17 | N16 | C21 | H8 | 66.3° | 58.3° |
| C17 | N16 | C21 | H9 | 173.8° | 178.2° |
| N16 | C17 | C18 | H16 | 72.4° | 179.1° |
| N16 | C17 | C18 | H17 | 169.0° | 60.8° |
| C21 | C20 | C19 | H6 | 120.2° | 119.9° |
| C21 | C20 | C19 | H7 | 120.3° | 120.0° |
| C21 | C20 | C19 | C18 | 57.6° | 57.7° |
| C21 | C20 | H6 | H7 | 119.3° | 120.2° |
| C20 | C21 | H8 | H9 | 119.7° | 120.0° |
| C21 | C20 | C19 | H18 | 62.9° | 177.5° |
| C21 | C20 | C19 | H19 | 178.1° | 62.2° |
| C24 | C25 | C26 | C27 | 0.4° | 0.2° |
| C24 | C25 | C26 | H21 | 180.0° | 180.0° |
| C24 | C25 | C26 | H11 | 179.6° | 180.0° |
| C25 | C24 | C23 | H20 | 178.6° | 180.0° |
| C27 | C26 | C25 | H11 | 180.0° | 179.8° |
| C27 | C26 | C25 | H21 | 179.6° | 179.8° |
| C17 | C18 | C19 | C20 | 53.2° | 57.7° |
| C17 | C18 | C19 | H16 | 120.7° | 119.9° |
| C17 | C18 | C19 | H17 | 120.7° | 120.0° |
| C18 | C17 | H4 | H5 | 119.0° | 120.0° |
| C17 | C18 | H16 | H17 | 117.9° | 120.1° |
| C17 | C18 | C19 | H18 | 67.3° | 177.5° |
| C17 | C18 | C19 | H19 | 173.7° | 62.2° |
| C26 | C25 | C24 | H10 | 179.9° | 180.0° |
| C25 | C26 | C27 | H22 | 179.7° | 180.0° |
| C20 | C19 | C18 | H18 | 120.5° | 119.9° |
| C20 | C19 | C18 | H19 | 120.5° | 119.9° |
| C19 | C20 | H6 | H7 | 119.3° | 120.1° |
| C19 | C20 | C21 | H8 | 62.3° | 60.8° |
| C19 | C20 | C21 | H9 | 177.8° | 179.2° |
| C20 | C19 | C18 | H16 | 67.5° | 177.6° |
| C20 | C19 | C18 | H17 | 173.9° | 62.3° |
| C20 | C19 | H18 | H19 | 118.4° | 120.2° |
| C19 | C18 | C17 | H4 | 168.6° | 179.2° |
| C19 | C18 | C17 | H5 | 72.0° | 60.8° |
| C18 | C19 | C20 | H6 | 177.9° | 62.3° |
| C18 | C19 | C20 | H7 | 62.6° | 177.6° |
| C19 | C18 | H16 | H17 | 117.9° | 120.1° |
| C18 | C19 | H18 | H19 | 118.4° | 120.2° |
| H1 | C15 | H2 | H3 | 120.0° | 119.9° |
| H4 | C17 | C18 | H16 | 47.9° | 60.9° |
| H4 | C17 | C18 | H17 | 70.7° | 59.2° |
| H5 | C17 | C18 | H16 | 167.3° | 59.1° |
| H5 | C17 | C18 | H17 | 48.7° | 179.2° |
| H6 | C20 | C21 | H8 | 57.9° | 179.3° |
| H6 | C20 | C21 | H9 | 61.9° | 59.2° |
| H6 | C20 | C19 | H18 | 57.4° | 57.6° |
| H6 | C20 | C19 | H19 | 61.6° | 177.8° |
| H7 | C20 | C21 | H8 | 177.4° | 59.1° |
| H7 | C20 | C21 | H9 | 57.6° | 60.9° |
| H7 | C20 | C19 | H18 | 176.9° | 62.5° |
| H7 | C20 | C19 | H19 | 57.9° | 57.8° |
| H10 | C24 | C23 | H20 | 1.4° | 0.2° |
| H10 | C24 | C25 | H21 | 0.1° | 0.0° |
| H11 | C26 | C25 | H21 | 0.4° | 0.0° |
| H11 | C26 | C27 | H22 | 0.3° | 0.2° |
| H12 | C2 | C3 | H13 | 0.1° | 0.0° |
| H16 | C18 | C19 | H18 | 172.0° | 62.5° |
| H16 | C18 | C19 | H19 | 53.0° | 57.7° |
| H17 | C18 | C19 | H18 | 53.4° | 57.6° |
| H17 | C18 | C19 | H19 | 65.6° | 177.8° |
