A1B3W
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 | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| CL | C4 | sing | 1.74Å | 1.74Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.39Å | |
| O1 | C7 | sing | 1.35Å | 1.36Å | |
| O2 | C7 | doub | 1.21Å | 1.20Å | |
| C7 | N | sing | 1.35Å | 1.35Å | |
| N | C8 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N1 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O3 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N | C13 | sing | 1.47Å | 1.47Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | 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 | 117.8° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H1 | 109.4° | 109.5° |
| O | C1 | C2 | 125.0° | 120.0° |
| O | C1 | C6 | 115.4° | 120.1° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C1 | C6 | 119.6° | 119.9° |
| C1 | C2 | H4 | 120.2° | 119.9° |
| C2 | C3 | C4 | 119.7° | 120.1° |
| C2 | C3 | H5 | 120.2° | 119.9° |
| C3 | C2 | H4 | 120.2° | 120.1° |
| C3 | C4 | CL | 119.3° | 119.9° |
| C3 | C4 | C5 | 122.0° | 120.1° |
| C4 | C3 | H5 | 120.1° | 119.9° |
| CL | C4 | C5 | 118.7° | 120.0° |
| C4 | C5 | C6 | 118.6° | 120.0° |
| C4 | C5 | H6 | 120.7° | 120.0° |
| C5 | C6 | C1 | 120.5° | 119.9° |
| C5 | C6 | O1 | 119.7° | 120.1° |
| C6 | C5 | H6 | 120.7° | 120.0° |
| C1 | C6 | O1 | 119.5° | 120.0° |
| C6 | O1 | C7 | 116.1° | 117.0° |
| O1 | C7 | O2 | 125.0° | 120.0° |
| O1 | C7 | N | 110.7° | 120.0° |
| O2 | C7 | N | 124.2° | 120.0° |
| C7 | N | C8 | 125.0° | 120.6° |
| C7 | N | C13 | 119.3° | 120.6° |
| N | C8 | C9 | 111.4° | 108.8° |
| C8 | N | C13 | 115.7° | 118.8° |
| N | C8 | H7 | 109.0° | 109.7° |
| N | C8 | H8 | 109.0° | 109.7° |
| C8 | C9 | C10 | 111.9° | 109.3° |
| C9 | C8 | H7 | 109.0° | 109.5° |
| C9 | C8 | H8 | 109.0° | 109.6° |
| C8 | C9 | H9 | 108.9° | 109.5° |
| C8 | C9 | H10 | 108.8° | 109.5° |
| C9 | C10 | C11 | 109.5° | 109.6° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C10 | C9 | H9 | 108.9° | 109.5° |
| C10 | C9 | H10 | 108.9° | 109.4° |
| C10 | C11 | C12 | 112.4° | 109.5° |
| C10 | C11 | C13 | 111.2° | 109.3° |
| C11 | C10 | H11 | 109.4° | 109.5° |
| C11 | C10 | H12 | 109.4° | 109.5° |
| C10 | C11 | H | 107.4° | 109.5° |
| C11 | C12 | N1 | 116.1° | 120.0° |
| C11 | C12 | O3 | 120.7° | 120.0° |
| C12 | C11 | C13 | 110.4° | 109.5° |
| C12 | C11 | H | 107.7° | 109.5° |
| N1 | C12 | O3 | 122.9° | 120.0° |
| C12 | N1 | H13 | 120.0° | 120.0° |
| C12 | N1 | H14 | 120.0° | 120.0° |
| C11 | C13 | N | 108.9° | 108.7° |
| C11 | C13 | H15 | 109.6° | 109.6° |
| C11 | C13 | H16 | 109.6° | 109.6° |
| C13 | C11 | H | 107.5° | 109.5° |
| N | C13 | H15 | 109.6° | 109.5° |
| N | C13 | H16 | 109.6° | 109.7° |
| H13 | N1 | H14 | 120.0° | 120.0° |
| H7 | C8 | H8 | 109.5° | 109.6° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.7° |
| H9 | C9 | H10 | 109.5° | 109.6° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 0.2° | 0.0° |
| C | O | C1 | C6 | 179.6° | 179.7° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H3 | H1 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 179.5° | 179.7° |
| O | C1 | C2 | C3 | 178.9° | 180.0° |
| O | C1 | C6 | C5 | 179.4° | 179.7° |
| O | C1 | C6 | O1 | 4.6° | 0.3° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.1° |
| C1 | O | C | H1 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 1.1° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | O1 | 175.0° | 180.0° |
| C1 | C2 | C3 | H5 | 179.6° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | CL | 178.9° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C3 | C4 | CL | C5 | 179.3° | 179.7° |
| C3 | C4 | C5 | C6 | 0.8° | 0.2° |
| C3 | C4 | C5 | H6 | 179.2° | 179.7° |
| C4 | C3 | C2 | H4 | 179.6° | 179.7° |
| CL | C4 | C5 | C6 | 178.4° | 180.0° |
| CL | C4 | C5 | H6 | 1.6° | 0.0° |
| CL | C4 | C3 | H5 | 1.1° | 0.3° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.6° | 0.0° |
| C4 | C5 | C6 | O1 | 174.2° | 180.0° |
| C5 | C4 | C3 | H5 | 179.6° | 180.0° |
| C5 | C6 | C1 | O1 | 174.8° | 180.0° |
| C5 | C6 | O1 | C7 | 104.5° | 98.5° |
| C1 | C6 | O1 | C7 | 80.6° | 81.5° |
| C1 | C6 | C5 | H6 | 179.4° | 179.9° |
| C6 | C1 | C2 | H4 | 179.4° | 180.0° |
| C6 | O1 | C7 | O2 | 4.2° | 5.5° |
| C6 | O1 | C7 | N | 180.0° | 174.5° |
| O1 | C6 | C5 | H6 | 5.8° | 0.1° |
| O1 | C7 | O2 | N | 175.3° | 179.9° |
| O1 | C7 | N | C8 | 2.6° | 0.1° |
| O1 | C7 | N | C13 | 178.9° | 180.0° |
| O2 | C7 | N | C8 | 173.2° | 180.0° |
| O2 | C7 | N | C13 | 5.3° | 0.0° |
| C7 | N | C8 | C13 | 178.5° | 180.0° |
| C7 | N | C8 | C9 | 127.5° | 126.4° |
| C7 | N | C13 | C11 | 125.1° | 126.4° |
| C7 | N | C8 | H7 | 112.2° | 6.6° |
| C7 | N | C8 | H8 | 7.3° | 113.7° |
| C7 | N | C13 | H15 | 115.0° | 113.8° |
| C7 | N | C13 | H16 | 5.2° | 6.6° |
| N | C8 | C9 | H7 | 120.3° | 119.8° |
| N | C8 | C9 | H8 | 120.3° | 119.9° |
| N | C8 | C9 | C10 | 51.1° | 54.6° |
| C8 | N | C13 | C11 | 56.3° | 53.6° |
| N | C8 | H7 | H8 | 119.1° | 120.5° |
| C8 | N | C13 | H15 | 63.6° | 66.1° |
| C8 | N | C13 | H16 | 176.2° | 173.4° |
| N | C8 | C9 | H9 | 171.5° | 174.5° |
| N | C8 | C9 | H10 | 69.2° | 65.2° |
| C8 | C9 | C10 | H9 | 120.4° | 119.9° |
| C8 | C9 | C10 | H10 | 120.4° | 119.9° |
| C8 | C9 | C10 | C11 | 53.4° | 61.4° |
| C9 | C8 | N | C13 | 53.9° | 53.6° |
| C9 | C8 | H7 | H8 | 119.1° | 120.2° |
| C8 | C9 | C10 | H11 | 66.6° | 178.6° |
| C8 | C9 | C10 | H12 | 173.4° | 58.7° |
| C8 | C9 | H9 | H10 | 118.9° | 120.2° |
| C9 | C10 | C11 | H11 | 120.0° | 120.0° |
| C9 | C10 | C11 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | C12 | 178.9° | 178.7° |
| C9 | C10 | C11 | C13 | 56.8° | 61.4° |
| C10 | C9 | C8 | H7 | 69.2° | 174.5° |
| C10 | C9 | C8 | H8 | 171.4° | 65.3° |
| C9 | C10 | H11 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | H | 60.6° | 58.6° |
| C10 | C9 | H9 | H10 | 118.9° | 120.0° |
| C10 | C11 | C12 | C13 | 124.8° | 119.8° |
| C10 | C11 | C12 | H | 118.2° | 120.1° |
| C10 | C11 | C12 | N1 | 113.9° | 180.0° |
| C10 | C11 | C12 | O3 | 71.4° | 0.0° |
| C10 | C11 | C13 | H | 117.3° | 120.0° |
| C10 | C11 | C13 | N | 57.1° | 54.6° |
| C11 | C10 | H11 | H12 | 119.9° | 120.0° |
| C10 | C11 | C13 | H15 | 62.8° | 65.1° |
| C10 | C11 | C13 | H16 | 177.0° | 174.5° |
| C11 | C10 | C9 | H9 | 173.8° | 178.7° |
| C11 | C10 | C9 | H10 | 67.0° | 58.6° |
| C11 | C12 | N1 | O3 | 174.5° | 180.0° |
| C12 | C11 | C13 | H | 117.2° | 120.1° |
| C12 | C11 | C13 | N | 177.5° | 174.6° |
| C11 | C12 | N1 | H13 | 174.5° | 180.0° |
| C11 | C12 | N1 | H14 | 5.5° | 0.2° |
| C12 | C11 | C10 | H11 | 61.1° | 58.7° |
| C12 | C11 | C10 | H12 | 58.9° | 61.3° |
| C12 | C11 | C13 | H15 | 62.6° | 54.8° |
| C12 | C11 | C13 | H16 | 57.6° | 65.6° |
| N1 | C12 | C11 | C13 | 121.3° | 60.2° |
| C12 | N1 | H13 | H14 | 180.0° | 179.8° |
| N1 | C12 | C11 | H | 4.2° | 59.9° |
| O3 | C12 | C11 | C13 | 53.3° | 119.8° |
| O3 | C12 | N1 | H13 | 0.0° | 0.1° |
| O3 | C12 | N1 | H14 | 180.0° | 179.8° |
| O3 | C12 | C11 | H | 170.4° | 120.1° |
| C11 | C13 | N | H15 | 119.9° | 119.8° |
| C11 | C13 | N | H16 | 119.9° | 119.8° |
| C13 | C11 | C10 | H11 | 63.2° | 178.6° |
| C13 | C11 | C10 | H12 | 176.8° | 58.6° |
| C11 | C13 | H15 | H16 | 120.3° | 120.3° |
| C13 | N | C8 | H7 | 66.4° | 173.4° |
| C13 | N | C8 | H8 | 174.2° | 66.2° |
| N | C13 | H15 | H16 | 120.3° | 120.4° |
| N | C13 | C11 | H | 60.3° | 65.3° |
| H7 | C8 | C9 | H9 | 51.2° | 65.6° |
| H7 | C8 | C9 | H10 | 170.4° | 54.6° |
| H8 | C8 | C9 | H9 | 68.2° | 54.6° |
| H8 | C8 | C9 | H10 | 51.0° | 174.8° |
| H11 | C10 | C11 | H | 179.4° | 61.4° |
| H11 | C10 | C9 | H9 | 53.8° | 58.7° |
| H11 | C10 | C9 | H10 | 173.1° | 61.4° |
| H12 | C10 | C11 | H | 59.4° | 178.6° |
| H12 | C10 | C9 | H9 | 66.3° | 61.2° |
| H12 | C10 | C9 | H10 | 53.0° | 178.6° |
| H15 | C13 | C11 | H | 179.8° | 174.9° |
| H16 | C13 | C11 | H | 59.6° | 54.5° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.4° | 0.3° |
