J6Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | doub | 1.21Å | 1.24Å | |
| C20 | N19 | sing | 1.46Å | 1.46Å | |
| O14 | C12 | sing | 1.34Å | 1.24Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.37Å | 1.34Å | Aromatic |
| N19 | N21 | sing | 1.40Å | 1.37Å | Aromatic |
| C18 | C23 | sing | 1.41Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| N21 | N22 | doub | 1.29Å | 1.32Å | Aromatic |
| C23 | N22 | sing | 1.35Å | 1.36Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C9 | sing | 1.53Å | 1.51Å | |
| C15 | C24 | sing | 1.36Å | 1.40Å | Aromatic |
| C15 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | CL8 | sing | 1.74Å | 1.73Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C5 | H29 | sing | 1.08Å | 1.08Å | |
| C6 | H30 | sing | 1.08Å | 1.08Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H33 | sing | 1.08Å | 1.08Å | |
| C24 | H38 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | O14 | 124.4° | 120.0° |
| O13 | C12 | C11 | 117.8° | 120.0° |
| C20 | N19 | C18 | 129.8° | 126.8° |
| C20 | N19 | N21 | 120.6° | 126.7° |
| N19 | C20 | H36 | 109.5° | 109.5° |
| N19 | C20 | H35 | 109.4° | 109.5° |
| N19 | C20 | H37 | 109.5° | 109.5° |
| O14 | C12 | C11 | 117.8° | 120.0° |
| C12 | O14 | H1 | 109.5° | 117.0° |
| C12 | C11 | C9 | 112.2° | 109.5° |
| C12 | C11 | H32 | 108.8° | 109.5° |
| C12 | C11 | H31 | 108.8° | 109.5° |
| C18 | C17 | C16 | 118.8° | 119.7° |
| C17 | C18 | N19 | 132.5° | 134.0° |
| C17 | C18 | C23 | 121.5° | 119.9° |
| C18 | C17 | H34 | 120.6° | 120.2° |
| C17 | C16 | C15 | 121.3° | 120.5° |
| C17 | C16 | H33 | 119.4° | 119.8° |
| C16 | C17 | H34 | 120.6° | 120.1° |
| C18 | N19 | N21 | 109.6° | 106.5° |
| N19 | C18 | C23 | 106.1° | 106.1° |
| N19 | N21 | N22 | 107.8° | 109.4° |
| C18 | C23 | N22 | 108.2° | 107.7° |
| C18 | C23 | C24 | 119.5° | 119.3° |
| C16 | C15 | C24 | 119.0° | 120.7° |
| C16 | C15 | C9 | 122.3° | 119.6° |
| C15 | C16 | H33 | 119.4° | 119.8° |
| N21 | N22 | C23 | 108.4° | 110.3° |
| N22 | C23 | C24 | 132.3° | 133.1° |
| C23 | C24 | C15 | 120.1° | 119.9° |
| C23 | C24 | H38 | 120.0° | 120.0° |
| C11 | C9 | C15 | 112.3° | 109.5° |
| C11 | C9 | C4 | 114.0° | 109.4° |
| C9 | C11 | H32 | 108.8° | 109.5° |
| C9 | C11 | H31 | 108.8° | 109.5° |
| C11 | C9 | H10 | 106.1° | 109.4° |
| C24 | C15 | C9 | 118.8° | 119.7° |
| C15 | C24 | H38 | 120.0° | 120.0° |
| C15 | C9 | C4 | 111.5° | 109.5° |
| C15 | C9 | H10 | 106.1° | 109.5° |
| C9 | C4 | C3 | 122.9° | 120.0° |
| C9 | C4 | C5 | 118.2° | 120.0° |
| C4 | C9 | H10 | 106.1° | 109.5° |
| C3 | C4 | C5 | 118.9° | 120.1° |
| C4 | C3 | C2 | 121.2° | 120.0° |
| C4 | C3 | H28 | 119.4° | 120.1° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | H29 | 119.6° | 120.0° |
| C3 | C2 | C1 | 119.1° | 120.0° |
| C3 | C2 | C7 | 118.2° | 120.0° |
| C2 | C3 | H28 | 119.4° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.0° |
| C6 | C5 | H29 | 119.5° | 120.0° |
| C5 | C6 | H30 | 120.0° | 120.0° |
| C1 | C2 | C7 | 122.7° | 120.0° |
| C2 | C1 | H27 | 109.5° | 109.5° |
| C2 | C1 | H25 | 109.5° | 109.5° |
| C2 | C1 | H26 | 109.5° | 109.5° |
| C2 | C7 | C6 | 120.9° | 120.0° |
| C2 | C7 | CL8 | 121.4° | 120.0° |
| C6 | C7 | CL8 | 117.7° | 120.1° |
| C7 | C6 | H30 | 120.1° | 120.0° |
| H27 | C1 | H25 | 109.5° | 109.5° |
| H27 | C1 | H26 | 109.4° | 109.5° |
| H25 | C1 | H26 | 109.5° | 109.4° |
| H32 | C11 | H31 | 109.5° | 109.4° |
| H36 | C20 | H35 | 109.4° | 109.4° |
| H36 | C20 | H37 | 109.5° | 109.5° |
| H35 | C20 | H37 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | O14 | C11 | 179.9° | 180.0° |
| O13 | C12 | C11 | C9 | 125.8° | 0.0° |
| O13 | C12 | C11 | H32 | 113.8° | 120.0° |
| O13 | C12 | C11 | H31 | 5.4° | 120.1° |
| O13 | C12 | O14 | H1 | 0.0° | 0.1° |
| C20 | N19 | C18 | C17 | 0.1° | 0.0° |
| C20 | N19 | C18 | N21 | 180.0° | 179.9° |
| C20 | N19 | C18 | C23 | 180.0° | 179.8° |
| C20 | N19 | N21 | N22 | 180.0° | 180.0° |
| N19 | C20 | H36 | H35 | 120.0° | 120.0° |
| N19 | C20 | H36 | H37 | 120.0° | 120.0° |
| N19 | C20 | H35 | H37 | 120.0° | 120.0° |
| O14 | C12 | C11 | C9 | 54.1° | 180.0° |
| O14 | C12 | C11 | H32 | 66.3° | 60.0° |
| O14 | C12 | C11 | H31 | 174.5° | 59.9° |
| C12 | C11 | C9 | H32 | 120.4° | 120.0° |
| C12 | C11 | C9 | H31 | 120.4° | 120.0° |
| C12 | C11 | C9 | C15 | 62.2° | 175.0° |
| C12 | C11 | C9 | C4 | 169.6° | 65.0° |
| C12 | C11 | H32 | H31 | 118.8° | 120.0° |
| C12 | C11 | C9 | H10 | 53.2° | 55.0° |
| C11 | C12 | O14 | H1 | 179.9° | 179.9° |
| C18 | C17 | C16 | H34 | 180.0° | 179.8° |
| C17 | C18 | N19 | C23 | 179.9° | 179.8° |
| C17 | C18 | N19 | N21 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C17 | C18 | C23 | N22 | 179.9° | 179.8° |
| C17 | C18 | C23 | C24 | 0.0° | 0.5° |
| C18 | C17 | C16 | H33 | 179.9° | 180.0° |
| C16 | C17 | C18 | N19 | 180.0° | 180.0° |
| C16 | C17 | C18 | C23 | 0.1° | 0.2° |
| C17 | C16 | C15 | H33 | 180.0° | 179.9° |
| C17 | C16 | C15 | C24 | 0.1° | 0.1° |
| C17 | C16 | C15 | C9 | 180.0° | 179.7° |
| C18 | N19 | N21 | N22 | 0.0° | 0.0° |
| N19 | C18 | C23 | N22 | 0.0° | 0.4° |
| N19 | C18 | C23 | C24 | 180.0° | 179.7° |
| N19 | C18 | C17 | H34 | 0.0° | 0.2° |
| C18 | N19 | C20 | H36 | 180.0° | 90.0° |
| C18 | N19 | C20 | H35 | 60.0° | 150.0° |
| C18 | N19 | C20 | H37 | 59.9° | 30.0° |
| N21 | N19 | C18 | C23 | 0.0° | 0.3° |
| N19 | N21 | N22 | C23 | 0.0° | 0.3° |
| N21 | N19 | C20 | H36 | 0.0° | 90.0° |
| N21 | N19 | C20 | H35 | 120.0° | 30.0° |
| N21 | N19 | C20 | H37 | 120.0° | 150.0° |
| C18 | C23 | N22 | N21 | 0.0° | 0.4° |
| C18 | C23 | N22 | C24 | 180.0° | 179.1° |
| C18 | C23 | C24 | C15 | 0.0° | 0.5° |
| C18 | C23 | C24 | H38 | 180.0° | 179.4° |
| C23 | C18 | C17 | H34 | 179.9° | 180.0° |
| C16 | C15 | C24 | C23 | 0.0° | 0.2° |
| C16 | C15 | C9 | C11 | 16.4° | 51.7° |
| C16 | C15 | C24 | C9 | 179.9° | 179.8° |
| C16 | C15 | C9 | C4 | 113.0° | 68.4° |
| C16 | C15 | C24 | H38 | 180.0° | 179.7° |
| C16 | C15 | C9 | H10 | 131.9° | 171.6° |
| C15 | C16 | C17 | H34 | 179.9° | 179.7° |
| N21 | N22 | C23 | C24 | 180.0° | 179.6° |
| N22 | C23 | C24 | C15 | 180.0° | 179.6° |
| N22 | C23 | C24 | H38 | 0.0° | 0.4° |
| C23 | C24 | C15 | H38 | 180.0° | 179.9° |
| C23 | C24 | C15 | C9 | 180.0° | 180.0° |
| C11 | C9 | C15 | C24 | 163.5° | 128.1° |
| C11 | C9 | C15 | C4 | 129.4° | 120.0° |
| C11 | C9 | C15 | H10 | 115.5° | 120.0° |
| C11 | C9 | C4 | H10 | 116.4° | 119.9° |
| C11 | C9 | C4 | C3 | 81.7° | 128.1° |
| C11 | C9 | C4 | C5 | 98.3° | 51.8° |
| C9 | C11 | H32 | H31 | 118.8° | 120.0° |
| C24 | C15 | C9 | C4 | 67.1° | 111.8° |
| C24 | C15 | C16 | H33 | 180.0° | 180.0° |
| C24 | C15 | C9 | H10 | 48.0° | 8.2° |
| C15 | C9 | C4 | H10 | 115.0° | 120.0° |
| C15 | C9 | C4 | C3 | 46.8° | 111.8° |
| C15 | C9 | C4 | C5 | 133.2° | 68.2° |
| C15 | C9 | C11 | H32 | 177.3° | 65.0° |
| C15 | C9 | C11 | H31 | 58.1° | 54.9° |
| C9 | C15 | C16 | H33 | 0.0° | 0.2° |
| C9 | C15 | C24 | H38 | 0.0° | 0.1° |
| C9 | C4 | C3 | C5 | 180.0° | 180.0° |
| C9 | C4 | C3 | C2 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 180.0° | 179.7° |
| C9 | C4 | C3 | H28 | 0.0° | 0.0° |
| C9 | C4 | C5 | H29 | 0.0° | 0.1° |
| C4 | C9 | C11 | H32 | 49.2° | 55.0° |
| C4 | C9 | C11 | H31 | 70.0° | 175.0° |
| C4 | C3 | C2 | H28 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.0° | 0.3° |
| C3 | C4 | C5 | H29 | 180.0° | 179.9° |
| C3 | C4 | C9 | H10 | 161.9° | 8.2° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H29 | 180.0° | 179.6° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C5 | C4 | C3 | H28 | 180.0° | 180.0° |
| C4 | C5 | C6 | H30 | 180.0° | 179.7° |
| C5 | C4 | C9 | H10 | 18.2° | 171.8° |
| C3 | C2 | C1 | C7 | 180.0° | 179.7° |
| C3 | C2 | C7 | C6 | 0.0° | 0.2° |
| C3 | C2 | C7 | CL8 | 180.0° | 179.7° |
| C3 | C2 | C1 | H27 | 90.0° | 89.7° |
| C3 | C2 | C1 | H25 | 150.0° | 30.3° |
| C3 | C2 | C1 | H26 | 30.0° | 150.3° |
| C5 | C6 | C7 | C2 | 0.0° | 0.1° |
| C5 | C6 | C7 | H30 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL8 | 180.0° | 180.0° |
| C1 | C2 | C7 | C6 | 180.0° | 179.9° |
| C1 | C2 | C7 | CL8 | 0.0° | 0.0° |
| C2 | C1 | H27 | H25 | 120.0° | 120.0° |
| C2 | C1 | H27 | H26 | 120.0° | 120.0° |
| C2 | C1 | H25 | H26 | 120.0° | 120.0° |
| C1 | C2 | C3 | H28 | 0.0° | 0.0° |
| C2 | C7 | C6 | CL8 | 180.0° | 180.0° |
| C7 | C2 | C1 | H27 | 90.0° | 90.0° |
| C7 | C2 | C1 | H25 | 30.0° | 150.0° |
| C7 | C2 | C1 | H26 | 150.0° | 30.0° |
| C7 | C2 | C3 | H28 | 180.0° | 179.7° |
| C2 | C7 | C6 | H30 | 180.0° | 180.0° |
| C7 | C6 | C5 | H29 | 180.0° | 179.9° |
| CL8 | C7 | C6 | H30 | 0.0° | 0.0° |
| H27 | C1 | H25 | H26 | 120.0° | 120.0° |
| H29 | C5 | C6 | H30 | 0.0° | 0.1° |
| H32 | C11 | C9 | H10 | 67.2° | 175.0° |
| H31 | C11 | C9 | H10 | 173.6° | 65.0° |
| H33 | C16 | C17 | H34 | 0.1° | 0.2° |
| H36 | C20 | H35 | H37 | 120.0° | 120.0° |
