A1B1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.38Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| CL | C5 | sing | 1.74Å | 1.74Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| O1 | C8 | doub | 1.21Å | 1.24Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | O2 | doub | 1.21Å | 1.22Å | |
| C14 | C12 | sing | 1.53Å | 1.51Å | |
| N | C14 | sing | 1.47Å | 1.47Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.3° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.3° | 120.1° |
| O | C1 | C6 | 115.0° | 120.1° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | C6 | 120.7° | 119.9° |
| C1 | C2 | H4 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C2 | C3 | H5 | 119.6° | 119.9° |
| C3 | C2 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C3 | C4 | H6 | 120.4° | 119.9° |
| C4 | C3 | H5 | 119.6° | 120.0° |
| C4 | C5 | CL | 116.9° | 119.9° |
| C4 | C5 | C6 | 122.0° | 120.1° |
| C5 | C4 | H6 | 120.5° | 120.0° |
| CL | C5 | C6 | 121.1° | 120.0° |
| C5 | C6 | C1 | 117.7° | 119.9° |
| C5 | C6 | C7 | 122.4° | 120.0° |
| C1 | C6 | C7 | 119.5° | 120.0° |
| C6 | C7 | C8 | 109.3° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.4° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C7 | C8 | O1 | 121.5° | 120.0° |
| C7 | C8 | N | 115.3° | 120.0° |
| C8 | C7 | H7 | 109.5° | 109.5° |
| C8 | C7 | H8 | 109.5° | 109.5° |
| O1 | C8 | N | 122.9° | 120.0° |
| C8 | N | C9 | 125.7° | 120.6° |
| C8 | N | C14 | 114.8° | 120.6° |
| N | C9 | C10 | 114.0° | 108.8° |
| C9 | N | C14 | 116.6° | 118.8° |
| N | C9 | H9 | 108.3° | 109.5° |
| N | C9 | H10 | 108.3° | 109.7° |
| C9 | C10 | C11 | 111.3° | 109.3° |
| C9 | C10 | H12 | 109.0° | 109.5° |
| C9 | C10 | H11 | 109.0° | 109.6° |
| C10 | C9 | H9 | 108.3° | 109.6° |
| C10 | C9 | H10 | 108.4° | 109.6° |
| C10 | C11 | C12 | 109.8° | 109.5° |
| C11 | C10 | H12 | 109.0° | 109.5° |
| C11 | C10 | H11 | 109.0° | 109.5° |
| C10 | C11 | H13 | 109.4° | 109.4° |
| C10 | C11 | H14 | 109.4° | 109.5° |
| C11 | C12 | C13 | 112.7° | 109.5° |
| C11 | C12 | C14 | 114.7° | 109.3° |
| C11 | C12 | H | 106.5° | 109.5° |
| C12 | C11 | H13 | 109.4° | 109.5° |
| C12 | C11 | H14 | 109.4° | 109.5° |
| C12 | C13 | N1 | 117.9° | 120.0° |
| C12 | C13 | O2 | 120.1° | 120.0° |
| C13 | C12 | C14 | 109.3° | 109.5° |
| C13 | C12 | H | 106.6° | 109.5° |
| N1 | C13 | O2 | 122.0° | 120.0° |
| C13 | N1 | H16 | 120.0° | 120.0° |
| C13 | N1 | H15 | 120.0° | 119.9° |
| C12 | C14 | N | 112.1° | 108.8° |
| C14 | C12 | H | 106.6° | 109.6° |
| C12 | C14 | H17 | 108.8° | 109.6° |
| C12 | C14 | H18 | 108.8° | 109.6° |
| N | C14 | H17 | 108.8° | 109.6° |
| N | C14 | H18 | 108.8° | 109.7° |
| H16 | N1 | H15 | 120.0° | 120.1° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 109.6° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.6° |
| H17 | C14 | H18 | 109.5° | 109.6° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H1 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 3.7° | 0.1° |
| C | O | C1 | C6 | 175.2° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.1° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 178.8° | 179.8° |
| O | C1 | C2 | C3 | 179.2° | 180.0° |
| O | C1 | C6 | C5 | 176.4° | 179.8° |
| O | C1 | C6 | C7 | 10.2° | 0.3° |
| C1 | O | C | H2 | 180.0° | 60.1° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 0.8° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.8° | 0.5° |
| C2 | C1 | C6 | C5 | 4.6° | 0.0° |
| C2 | C1 | C6 | C7 | 168.7° | 179.9° |
| C1 | C2 | C3 | H5 | 179.2° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.7° | 0.5° |
| C3 | C2 | C1 | C6 | 2.0° | 0.2° |
| C2 | C3 | C4 | H6 | 179.3° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | CL | 175.6° | 179.7° |
| C3 | C4 | C5 | C6 | 2.2° | 0.3° |
| C4 | C3 | C2 | H4 | 179.2° | 179.7° |
| C4 | C5 | CL | C6 | 177.8° | 180.0° |
| C4 | C5 | C6 | C1 | 4.8° | 0.0° |
| C4 | C5 | C6 | C7 | 168.4° | 179.9° |
| C5 | C4 | C3 | H5 | 179.3° | 180.0° |
| CL | C5 | C6 | C1 | 172.9° | 180.0° |
| CL | C5 | C6 | C7 | 13.9° | 0.0° |
| CL | C5 | C4 | H6 | 4.3° | 0.0° |
| C5 | C6 | C1 | C7 | 173.4° | 180.0° |
| C5 | C6 | C7 | C8 | 104.0° | 90.0° |
| C6 | C5 | C4 | H6 | 177.9° | 180.0° |
| C5 | C6 | C7 | H7 | 16.0° | 150.0° |
| C5 | C6 | C7 | H8 | 136.0° | 30.0° |
| C1 | C6 | C7 | C8 | 83.0° | 89.9° |
| C1 | C6 | C7 | H7 | 157.1° | 30.1° |
| C1 | C6 | C7 | H8 | 37.0° | 150.0° |
| C6 | C1 | C2 | H4 | 178.1° | 180.0° |
| C6 | C7 | C8 | H7 | 120.0° | 119.9° |
| C6 | C7 | C8 | H8 | 120.0° | 120.0° |
| C6 | C7 | C8 | O1 | 9.3° | 0.0° |
| C6 | C7 | C8 | N | 164.4° | 180.0° |
| C6 | C7 | H7 | H8 | 120.1° | 120.0° |
| C7 | C8 | O1 | N | 173.3° | 180.0° |
| C7 | C8 | N | C9 | 8.6° | 0.0° |
| C7 | C8 | N | C14 | 168.9° | 180.0° |
| C8 | C7 | H7 | H8 | 120.1° | 120.0° |
| O1 | C8 | N | C9 | 165.0° | 180.0° |
| O1 | C8 | N | C14 | 4.7° | 0.0° |
| O1 | C8 | C7 | H7 | 110.7° | 120.0° |
| O1 | C8 | C7 | H8 | 129.3° | 120.0° |
| C8 | N | C9 | C14 | 160.0° | 180.0° |
| C8 | N | C9 | C10 | 153.2° | 126.4° |
| C8 | N | C14 | C12 | 153.3° | 126.4° |
| N | C8 | C7 | H7 | 75.6° | 60.0° |
| N | C8 | C7 | H8 | 44.4° | 60.0° |
| C8 | N | C9 | H9 | 32.5° | 113.8° |
| C8 | N | C9 | H10 | 86.1° | 6.6° |
| C8 | N | C14 | H17 | 32.9° | 6.6° |
| C8 | N | C14 | H18 | 86.3° | 113.7° |
| N | C9 | C10 | H9 | 120.7° | 119.7° |
| N | C9 | C10 | H10 | 120.7° | 119.9° |
| N | C9 | C10 | C11 | 50.7° | 54.6° |
| C9 | N | C14 | C12 | 44.5° | 53.6° |
| N | C9 | C10 | H12 | 69.6° | 174.5° |
| N | C9 | C10 | H11 | 171.0° | 65.3° |
| N | C9 | H9 | H10 | 117.9° | 120.4° |
| C9 | N | C14 | H17 | 164.9° | 173.4° |
| C9 | N | C14 | H18 | 75.9° | 66.3° |
| C9 | C10 | C11 | H12 | 120.3° | 119.9° |
| C9 | C10 | C11 | H11 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 53.3° | 61.4° |
| C10 | C9 | N | C14 | 46.9° | 53.6° |
| C9 | C10 | H12 | H11 | 119.2° | 120.2° |
| C9 | C10 | C11 | H13 | 173.3° | 178.6° |
| C9 | C10 | C11 | H14 | 66.7° | 58.7° |
| C10 | C9 | H9 | H10 | 117.9° | 120.3° |
| C10 | C11 | C12 | H13 | 120.1° | 120.0° |
| C10 | C11 | C12 | H14 | 120.1° | 120.0° |
| C10 | C11 | C12 | C13 | 179.5° | 178.7° |
| C10 | C11 | C12 | C14 | 53.6° | 61.4° |
| C11 | C10 | H12 | H11 | 119.2° | 120.1° |
| C10 | C11 | C12 | H | 64.0° | 58.6° |
| C10 | C11 | H13 | H14 | 119.9° | 119.9° |
| C11 | C10 | C9 | H9 | 171.4° | 65.1° |
| C11 | C10 | C9 | H10 | 70.0° | 174.5° |
| C11 | C12 | C13 | C14 | 128.7° | 119.8° |
| C11 | C12 | C13 | H | 116.4° | 120.1° |
| C11 | C12 | C13 | N1 | 72.5° | 179.9° |
| C11 | C12 | C13 | O2 | 108.6° | 0.1° |
| C11 | C12 | C14 | H | 117.5° | 120.0° |
| C11 | C12 | C14 | N | 48.5° | 54.7° |
| C12 | C11 | C10 | H12 | 67.0° | 178.7° |
| C12 | C11 | C10 | H11 | 173.6° | 58.6° |
| C12 | C11 | H13 | H14 | 119.8° | 120.0° |
| C11 | C12 | C14 | H17 | 169.0° | 174.5° |
| C11 | C12 | C14 | H18 | 71.9° | 65.3° |
| C12 | C13 | N1 | O2 | 178.8° | 180.0° |
| C13 | C12 | C14 | H | 114.8° | 120.0° |
| C13 | C12 | C14 | N | 176.2° | 174.6° |
| C12 | C13 | N1 | H16 | 178.8° | 180.0° |
| C12 | C13 | N1 | H15 | 1.2° | 0.3° |
| C13 | C12 | C11 | H13 | 60.4° | 58.7° |
| C13 | C12 | C11 | H14 | 59.5° | 61.3° |
| C13 | C12 | C14 | H17 | 63.4° | 65.6° |
| C13 | C12 | C14 | H18 | 55.8° | 54.7° |
| N1 | C13 | C12 | C14 | 56.2° | 60.1° |
| C13 | N1 | H16 | H15 | 180.0° | 179.7° |
| N1 | C13 | C12 | H | 171.0° | 60.0° |
| O2 | C13 | C12 | C14 | 122.6° | 119.9° |
| O2 | C13 | N1 | H16 | 0.0° | 0.0° |
| O2 | C13 | N1 | H15 | 180.0° | 179.7° |
| O2 | C13 | C12 | H | 7.8° | 120.0° |
| C12 | C14 | N | H17 | 120.4° | 119.8° |
| C12 | C14 | N | H18 | 120.4° | 119.9° |
| C14 | C12 | C11 | H13 | 173.7° | 178.6° |
| C14 | C12 | C11 | H14 | 66.4° | 58.6° |
| C12 | C14 | H17 | H18 | 118.8° | 120.3° |
| N | C14 | C12 | H | 69.0° | 65.4° |
| C14 | N | C9 | H9 | 167.5° | 66.2° |
| C14 | N | C9 | H10 | 73.8° | 173.5° |
| N | C14 | H17 | H18 | 118.8° | 120.4° |
| H6 | C4 | C3 | H5 | 0.7° | 0.3° |
| H12 | C10 | C11 | H13 | 53.1° | 58.7° |
| H12 | C10 | C11 | H14 | 173.0° | 61.2° |
| H12 | C10 | C9 | H9 | 51.1° | 54.8° |
| H12 | C10 | C9 | H10 | 169.8° | 65.6° |
| H11 | C10 | C11 | H13 | 66.4° | 61.4° |
| H11 | C10 | C11 | H14 | 53.5° | 178.7° |
| H11 | C10 | C9 | H9 | 68.4° | 175.0° |
| H11 | C10 | C9 | H10 | 50.3° | 54.6° |
| H | C12 | C11 | H13 | 56.1° | 61.3° |
| H | C12 | C11 | H14 | 176.0° | 178.7° |
| H | C12 | C14 | H17 | 51.4° | 54.4° |
| H | C12 | C14 | H18 | 170.6° | 174.7° |
| H2 | C | H1 | H3 | 120.0° | 119.9° |
| H5 | C3 | C2 | H4 | 0.8° | 0.2° |
