2J1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C13 | doub | 1.22Å | 1.33Å | |
| C13 | O2 | sing | 1.35Å | 1.22Å | |
| C13 | C12 | sing | 1.47Å | 1.50Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C1 | sing | 1.40Å | 1.49Å | Aromatic |
| C4 | N | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.49Å | Aromatic |
| N | C5 | sing | 1.36Å | 1.35Å | Aromatic |
| C1 | CL | sing | 1.74Å | 1.79Å | |
| C1 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.35Å | 1.48Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.46Å | 1.48Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | O2 | 119.1° | 119.9° |
| O1 | C13 | C12 | 120.1° | 120.1° |
| O2 | C13 | C12 | 120.8° | 120.0° |
| C13 | O2 | H12 | 109.5° | 117.1° |
| C13 | C12 | C11 | 119.5° | 119.9° |
| C13 | C12 | C1 | 119.8° | 119.8° |
| C12 | C11 | C4 | 119.5° | 119.7° |
| C11 | C12 | C1 | 120.7° | 120.3° |
| C12 | C11 | H11 | 120.2° | 120.1° |
| C11 | C4 | N | 132.5° | 133.3° |
| C11 | C4 | C3 | 118.8° | 119.5° |
| C4 | C11 | H11 | 120.2° | 120.2° |
| C12 | C1 | CL | 119.8° | 119.9° |
| C12 | C1 | C2 | 120.3° | 120.3° |
| N | C4 | C3 | 108.6° | 107.2° |
| C4 | N | C5 | 112.0° | 109.9° |
| C4 | N | H10 | 124.0° | 125.1° |
| C4 | C3 | C2 | 122.7° | 120.1° |
| C4 | C3 | C6 | 105.5° | 105.8° |
| N | C5 | C10 | 127.5° | 126.7° |
| N | C5 | C6 | 109.5° | 109.7° |
| C5 | N | H10 | 124.0° | 125.0° |
| CL | C1 | C2 | 119.9° | 119.8° |
| C1 | C2 | C3 | 118.0° | 120.1° |
| C1 | C2 | H1 | 121.0° | 119.9° |
| C10 | C5 | C6 | 123.0° | 123.6° |
| C5 | C10 | C9 | 109.2° | 108.5° |
| C5 | C10 | H8 | 109.6° | 109.6° |
| C5 | C10 | H9 | 109.6° | 109.8° |
| C5 | C6 | C3 | 104.4° | 107.4° |
| C5 | C6 | C7 | 124.7° | 124.7° |
| C2 | C3 | C6 | 131.9° | 134.1° |
| C3 | C2 | H1 | 121.0° | 120.0° |
| C3 | C6 | C7 | 130.9° | 127.9° |
| C10 | C9 | C8 | 114.8° | 109.5° |
| C10 | C9 | H6 | 108.1° | 109.5° |
| C10 | C9 | H7 | 108.1° | 109.5° |
| C9 | C10 | H8 | 109.5° | 109.6° |
| C9 | C10 | H9 | 109.5° | 109.6° |
| C6 | C7 | C8 | 107.7° | 108.4° |
| C6 | C7 | H2 | 109.9° | 109.6° |
| C6 | C7 | H3 | 109.9° | 109.7° |
| C9 | C8 | C7 | 114.5° | 109.4° |
| C9 | C8 | H4 | 108.2° | 109.5° |
| C9 | C8 | H5 | 108.2° | 109.5° |
| C8 | C9 | H6 | 108.1° | 109.4° |
| C8 | C9 | H7 | 108.1° | 109.5° |
| C8 | C7 | H2 | 109.9° | 109.6° |
| C8 | C7 | H3 | 109.9° | 109.6° |
| C7 | C8 | H4 | 108.2° | 109.5° |
| C7 | C8 | H5 | 108.2° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.8° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | O2 | C12 | 179.9° | 180.0° |
| O1 | C13 | C12 | C11 | 64.6° | 180.0° |
| O1 | C13 | C12 | C1 | 115.3° | 0.5° |
| O1 | C13 | O2 | H12 | 0.0° | 0.0° |
| O2 | C13 | C12 | C11 | 115.5° | 0.0° |
| O2 | C13 | C12 | C1 | 64.6° | 179.5° |
| C13 | C12 | C11 | C1 | 179.9° | 179.5° |
| C13 | C12 | C11 | C4 | 179.9° | 180.0° |
| C13 | C12 | C1 | CL | 0.0° | 0.2° |
| C13 | C12 | C1 | C2 | 179.8° | 180.0° |
| C13 | C12 | C11 | H11 | 0.1° | 0.5° |
| C12 | C13 | O2 | H12 | 179.9° | 180.0° |
| C12 | C11 | C4 | H11 | 180.0° | 179.4° |
| C12 | C11 | C4 | N | 179.9° | 179.8° |
| C12 | C11 | C4 | C3 | 0.0° | 0.2° |
| C11 | C12 | C1 | CL | 179.9° | 179.7° |
| C11 | C12 | C1 | C2 | 0.0° | 0.6° |
| C4 | C11 | C12 | C1 | 0.0° | 0.6° |
| C11 | C4 | N | C3 | 179.9° | 180.0° |
| C11 | C4 | N | C5 | 180.0° | 179.9° |
| C11 | C4 | C3 | C2 | 0.0° | 0.2° |
| C11 | C4 | C3 | C6 | 180.0° | 179.9° |
| C11 | C4 | N | H10 | 0.0° | 0.1° |
| C12 | C1 | CL | C2 | 179.9° | 179.8° |
| C12 | C1 | C2 | C3 | 0.1° | 0.2° |
| C12 | C1 | C2 | H1 | 179.9° | 179.8° |
| C1 | C12 | C11 | H11 | 179.9° | 180.0° |
| C4 | N | C5 | H10 | 180.0° | 180.0° |
| C4 | N | C5 | C10 | 179.9° | 179.9° |
| C4 | N | C5 | C6 | 0.0° | 0.0° |
| N | C4 | C3 | C2 | 180.0° | 179.8° |
| N | C4 | C3 | C6 | 0.1° | 0.1° |
| N | C4 | C11 | H11 | 0.1° | 0.3° |
| C3 | C4 | N | C5 | 0.1° | 0.1° |
| C4 | C3 | C2 | C1 | 0.1° | 0.2° |
| C4 | C3 | C6 | C5 | 0.1° | 0.1° |
| C4 | C3 | C2 | C6 | 179.9° | 179.9° |
| C4 | C3 | C6 | C7 | 179.9° | 179.7° |
| C4 | C3 | C2 | H1 | 179.9° | 179.8° |
| C3 | C4 | N | H10 | 179.9° | 180.0° |
| C3 | C4 | C11 | H11 | 179.9° | 179.6° |
| N | C5 | C10 | C6 | 179.8° | 179.9° |
| N | C5 | C6 | C3 | 0.0° | 0.1° |
| N | C5 | C10 | C9 | 168.0° | 163.2° |
| N | C5 | C6 | C7 | 179.9° | 179.8° |
| N | C5 | C10 | H8 | 72.1° | 43.6° |
| N | C5 | C10 | H9 | 48.0° | 77.0° |
| CL | C1 | C2 | C3 | 180.0° | 179.9° |
| CL | C1 | C2 | H1 | 0.0° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 180.0° | 179.9° |
| C10 | C5 | C6 | C3 | 179.8° | 180.0° |
| C5 | C10 | C9 | H8 | 119.9° | 119.7° |
| C5 | C10 | C9 | H9 | 119.9° | 119.9° |
| C10 | C5 | C6 | C7 | 0.0° | 0.2° |
| C5 | C10 | C9 | C8 | 41.6° | 50.2° |
| C5 | C10 | C9 | H6 | 162.4° | 69.7° |
| C5 | C10 | C9 | H7 | 79.2° | 170.3° |
| C5 | C10 | H8 | H9 | 120.2° | 120.7° |
| C10 | C5 | N | H10 | 0.2° | 0.0° |
| C5 | C6 | C3 | C2 | 180.0° | 179.8° |
| C5 | C6 | C3 | C7 | 179.8° | 179.9° |
| C6 | C5 | C10 | C9 | 12.2° | 16.9° |
| C5 | C6 | C7 | C8 | 15.8° | 16.3° |
| C5 | C6 | C7 | H2 | 103.9° | 103.3° |
| C5 | C6 | C7 | H3 | 135.5° | 136.0° |
| C6 | C5 | C10 | H8 | 107.7° | 136.5° |
| C6 | C5 | C10 | H9 | 132.2° | 102.9° |
| C6 | C5 | N | H10 | 180.0° | 180.0° |
| C2 | C3 | C6 | C7 | 0.2° | 0.3° |
| C3 | C6 | C7 | C8 | 164.0° | 163.5° |
| C6 | C3 | C2 | H1 | 0.0° | 0.1° |
| C3 | C6 | C7 | H2 | 76.3° | 76.8° |
| C3 | C6 | C7 | H3 | 44.3° | 43.8° |
| C10 | C9 | C8 | H6 | 120.8° | 120.0° |
| C10 | C9 | C8 | H7 | 120.8° | 120.0° |
| C10 | C9 | C8 | C7 | 62.8° | 70.1° |
| C10 | C9 | C8 | H4 | 57.9° | 170.0° |
| C10 | C9 | C8 | H5 | 176.5° | 50.0° |
| C10 | C9 | H6 | H7 | 117.6° | 120.0° |
| C9 | C10 | H8 | H9 | 120.1° | 120.4° |
| C6 | C7 | C8 | C9 | 45.0° | 49.5° |
| C6 | C7 | C8 | H2 | 119.7° | 119.6° |
| C6 | C7 | C8 | H3 | 119.7° | 119.7° |
| C6 | C7 | H2 | H3 | 120.8° | 120.6° |
| C6 | C7 | C8 | H4 | 75.7° | 169.5° |
| C6 | C7 | C8 | H5 | 165.7° | 70.5° |
| C9 | C8 | C7 | H4 | 120.7° | 120.0° |
| C9 | C8 | C7 | H5 | 120.8° | 120.0° |
| C9 | C8 | C7 | H2 | 74.7° | 70.1° |
| C9 | C8 | C7 | H3 | 164.7° | 169.3° |
| C9 | C8 | H4 | H5 | 117.8° | 120.1° |
| C8 | C9 | H6 | H7 | 117.6° | 120.0° |
| C8 | C9 | C10 | H8 | 78.3° | 169.9° |
| C8 | C9 | C10 | H9 | 161.6° | 69.7° |
| C8 | C7 | H2 | H3 | 120.8° | 120.5° |
| C7 | C8 | H4 | H5 | 117.7° | 120.0° |
| C7 | C8 | C9 | H6 | 176.4° | 49.9° |
| C7 | C8 | C9 | H7 | 58.0° | 169.9° |
| H2 | C7 | C8 | H4 | 164.5° | 49.9° |
| H2 | C7 | C8 | H5 | 46.0° | 169.9° |
| H3 | C7 | C8 | H4 | 44.0° | 70.8° |
| H3 | C7 | C8 | H5 | 74.5° | 49.2° |
| H4 | C8 | C9 | H6 | 62.9° | 70.0° |
| H4 | C8 | C9 | H7 | 178.7° | 49.9° |
| H5 | C8 | C9 | H6 | 55.6° | 170.0° |
| H5 | C8 | C9 | H7 | 62.8° | 70.1° |
| H6 | C9 | C10 | H8 | 42.5° | 50.0° |
| H6 | C9 | C10 | H9 | 77.6° | 170.3° |
| H7 | C9 | C10 | H8 | 160.9° | 70.0° |
| H7 | C9 | C10 | H9 | 40.8° | 50.4° |
