A1B3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| F | C5 | sing | 1.40Å | 1.30Å | |
| F1 | C5 | sing | 1.40Å | 1.30Å | |
| F2 | C5 | sing | 1.40Å | 1.28Å | |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| O1 | C9 | doub | 1.21Å | 1.21Å | |
| C9 | N | sing | 1.35Å | 1.34Å | |
| N | C10 | sing | 1.46Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | S | sing | 1.82Å | 1.81Å | |
| S | C12 | sing | 1.82Å | 1.81Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| N | C14 | sing | 1.46Å | 1.47Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | 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 | 117.0° | 117.0° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H1 | 109.4° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.0° | 120.0° |
| O | C1 | C7 | 115.0° | 120.1° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C2 | C1 | C7 | 121.0° | 119.9° |
| C1 | C2 | H4 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | H5 | 119.7° | 120.0° |
| C3 | C2 | H4 | 120.3° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.0° |
| C3 | C4 | C6 | 118.7° | 120.1° |
| C4 | C3 | H5 | 119.6° | 120.0° |
| C4 | C5 | F | 113.3° | 109.5° |
| C4 | C5 | F1 | 111.7° | 109.5° |
| C4 | C5 | F2 | 113.6° | 109.4° |
| C5 | C4 | C6 | 119.8° | 119.9° |
| F | C5 | F1 | 110.1° | 109.5° |
| F | C5 | F2 | 102.2° | 109.5° |
| F1 | C5 | F2 | 105.3° | 109.4° |
| C4 | C6 | C7 | 121.9° | 120.0° |
| C4 | C6 | H6 | 119.0° | 120.0° |
| C6 | C7 | C1 | 118.2° | 120.0° |
| C6 | C7 | C8 | 121.0° | 120.0° |
| C7 | C6 | H6 | 119.0° | 120.0° |
| C1 | C7 | C8 | 120.7° | 120.0° |
| C7 | C8 | C9 | 112.1° | 109.5° |
| C7 | C8 | H7 | 108.8° | 109.4° |
| C7 | C8 | H8 | 108.8° | 109.4° |
| C8 | C9 | O1 | 121.3° | 120.0° |
| C8 | C9 | N | 116.7° | 120.0° |
| C9 | C8 | H7 | 108.8° | 109.5° |
| C9 | C8 | H8 | 108.8° | 109.5° |
| O1 | C9 | N | 122.0° | 120.0° |
| C9 | N | C10 | 123.9° | 119.6° |
| C9 | N | C14 | 121.1° | 119.6° |
| N | C10 | C11 | 111.4° | 109.5° |
| C10 | N | C14 | 115.0° | 120.8° |
| N | C10 | H10 | 109.0° | 109.5° |
| N | C10 | H9 | 109.0° | 109.4° |
| C10 | C11 | S | 112.2° | 108.8° |
| C11 | C10 | H10 | 109.0° | 109.5° |
| C11 | C10 | H9 | 109.0° | 109.4° |
| C10 | C11 | H11 | 108.8° | 109.6° |
| C10 | C11 | H12 | 108.8° | 109.6° |
| C11 | S | C12 | 95.5° | 102.3° |
| S | C11 | H11 | 108.8° | 109.6° |
| S | C11 | H12 | 108.8° | 109.6° |
| S | C12 | C13 | 100.3° | 109.5° |
| S | C12 | C14 | 108.2° | 108.8° |
| S | C12 | H | 107.1° | 109.6° |
| C12 | C13 | N1 | 115.0° | 120.0° |
| C12 | C13 | O2 | 122.1° | 120.0° |
| C13 | C12 | C14 | 119.3° | 109.5° |
| C13 | C12 | H | 110.5° | 109.6° |
| N1 | C13 | O2 | 122.8° | 120.0° |
| C13 | N1 | H14 | 120.0° | 120.0° |
| C13 | N1 | H13 | 120.0° | 120.1° |
| C12 | C14 | N | 111.8° | 109.4° |
| C14 | C12 | H | 110.4° | 109.7° |
| C12 | C14 | H15 | 108.9° | 109.5° |
| C12 | C14 | H16 | 108.9° | 109.5° |
| N | C14 | H15 | 108.9° | 109.4° |
| N | C14 | H16 | 108.9° | 109.4° |
| H14 | N1 | H13 | 120.0° | 120.0° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H10 | C10 | H9 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.4° | 109.7° |
| H15 | C14 | H16 | 109.5° | 109.6° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 10.2° | 0.0° |
| C | O | C1 | C7 | 168.1° | 179.8° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C7 | 178.2° | 179.8° |
| O | C1 | C2 | C3 | 176.8° | 180.0° |
| O | C1 | C7 | C6 | 178.6° | 179.7° |
| O | C1 | C7 | C8 | 2.4° | 0.2° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 3.2° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.9° | 0.6° |
| C2 | C1 | C7 | C6 | 0.3° | 0.1° |
| C2 | C1 | C7 | C8 | 175.9° | 180.0° |
| C1 | C2 | C3 | H5 | 179.1° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 176.6° | 179.7° |
| C2 | C3 | C4 | C6 | 1.1° | 0.6° |
| C3 | C2 | C1 | C7 | 1.4° | 0.2° |
| C3 | C4 | C5 | C6 | 177.8° | 179.7° |
| C3 | C4 | C5 | F | 7.2° | 149.7° |
| C3 | C4 | C5 | F1 | 117.8° | 29.7° |
| C3 | C4 | C5 | F2 | 123.3° | 90.3° |
| C3 | C4 | C6 | C7 | 2.9° | 0.3° |
| C3 | C4 | C6 | H6 | 177.1° | 179.7° |
| C4 | C3 | C2 | H4 | 179.1° | 179.7° |
| C4 | C5 | F | F1 | 125.9° | 120.0° |
| C4 | C5 | F | F2 | 122.6° | 120.0° |
| C4 | C5 | F1 | F2 | 123.8° | 119.9° |
| C5 | C4 | C6 | C7 | 175.0° | 180.0° |
| C5 | C4 | C6 | H6 | 5.0° | 0.0° |
| C5 | C4 | C3 | H5 | 3.3° | 0.2° |
| F | C5 | F1 | F2 | 109.5° | 120.0° |
| F | C5 | C4 | C6 | 170.5° | 30.0° |
| F1 | C5 | C4 | C6 | 64.4° | 150.1° |
| F2 | C5 | C4 | C6 | 54.5° | 90.0° |
| C4 | C6 | C7 | H6 | 180.0° | 180.0° |
| C4 | C6 | C7 | C1 | 2.4° | 0.1° |
| C4 | C6 | C7 | C8 | 173.7° | 180.0° |
| C6 | C4 | C3 | H5 | 178.9° | 180.0° |
| C6 | C7 | C1 | C8 | 176.2° | 179.9° |
| C6 | C7 | C8 | C9 | 102.2° | 94.9° |
| C6 | C7 | C8 | H7 | 18.1° | 25.1° |
| C6 | C7 | C8 | H8 | 137.4° | 145.0° |
| C1 | C7 | C8 | C9 | 73.8° | 85.0° |
| C1 | C7 | C6 | H6 | 177.6° | 180.0° |
| C1 | C7 | C8 | H7 | 165.8° | 155.0° |
| C1 | C7 | C8 | H8 | 46.5° | 35.1° |
| C7 | C1 | C2 | H4 | 178.6° | 180.0° |
| C7 | C8 | C9 | H7 | 120.4° | 119.9° |
| C7 | C8 | C9 | H8 | 120.4° | 120.0° |
| C7 | C8 | C9 | O1 | 4.9° | 0.0° |
| C7 | C8 | C9 | N | 175.8° | 180.0° |
| C8 | C7 | C6 | H6 | 6.3° | 0.1° |
| C7 | C8 | H7 | H8 | 118.8° | 119.9° |
| C8 | C9 | O1 | N | 179.2° | 180.0° |
| C8 | C9 | N | C10 | 0.8° | 0.1° |
| C8 | C9 | N | C14 | 178.8° | 180.0° |
| C9 | C8 | H7 | H8 | 118.8° | 120.1° |
| O1 | C9 | N | C10 | 178.4° | 180.0° |
| O1 | C9 | N | C14 | 0.5° | 0.0° |
| O1 | C9 | C8 | H7 | 125.3° | 120.0° |
| O1 | C9 | C8 | H8 | 115.5° | 120.0° |
| C9 | N | C10 | C14 | 178.1° | 179.9° |
| C9 | N | C10 | C11 | 119.1° | 115.0° |
| C9 | N | C14 | C12 | 115.0° | 114.9° |
| N | C9 | C8 | H7 | 55.4° | 60.1° |
| N | C9 | C8 | H8 | 63.8° | 60.0° |
| C9 | N | C10 | H10 | 120.6° | 5.1° |
| C9 | N | C10 | H9 | 1.2° | 125.1° |
| C9 | N | C14 | H15 | 124.6° | 125.1° |
| C9 | N | C14 | H16 | 5.4° | 5.0° |
| N | C10 | C11 | H10 | 120.3° | 120.1° |
| N | C10 | C11 | H9 | 120.3° | 119.9° |
| N | C10 | C11 | S | 60.8° | 57.6° |
| C10 | N | C14 | C12 | 63.1° | 65.1° |
| N | C10 | H10 | H9 | 119.1° | 120.0° |
| N | C10 | C11 | H11 | 178.8° | 177.4° |
| N | C10 | C11 | H12 | 59.6° | 62.2° |
| C10 | N | C14 | H15 | 57.2° | 54.8° |
| C10 | N | C14 | H16 | 176.5° | 174.9° |
| C10 | C11 | S | H11 | 120.4° | 119.8° |
| C10 | C11 | S | H12 | 120.4° | 119.7° |
| C10 | C11 | S | C12 | 58.6° | 54.5° |
| C11 | C10 | N | C14 | 59.0° | 65.1° |
| C11 | C10 | H10 | H9 | 119.1° | 120.0° |
| C10 | C11 | H11 | H12 | 118.8° | 120.3° |
| C11 | S | C12 | C13 | 174.9° | 174.3° |
| C11 | S | C12 | C14 | 59.3° | 54.6° |
| S | C11 | C10 | H10 | 59.5° | 177.7° |
| S | C11 | C10 | H9 | 179.0° | 62.3° |
| C11 | S | C12 | H | 59.6° | 65.4° |
| S | C11 | H11 | H12 | 118.7° | 120.3° |
| S | C12 | C13 | C14 | 117.8° | 119.3° |
| S | C12 | C13 | H | 112.7° | 120.3° |
| S | C12 | C13 | N1 | 105.9° | 95.3° |
| S | C12 | C13 | O2 | 70.9° | 84.7° |
| S | C12 | C14 | H | 116.8° | 119.9° |
| S | C12 | C14 | N | 66.0° | 57.7° |
| C12 | S | C11 | H11 | 179.0° | 174.4° |
| C12 | S | C11 | H12 | 61.9° | 65.2° |
| S | C12 | C14 | H15 | 54.3° | 62.3° |
| S | C12 | C14 | H16 | 173.6° | 177.6° |
| C12 | C13 | N1 | O2 | 176.8° | 179.9° |
| C13 | C12 | C14 | H | 129.5° | 120.3° |
| C13 | C12 | C14 | N | 179.6° | 177.4° |
| C12 | C13 | N1 | H14 | 176.7° | 180.0° |
| C12 | C13 | N1 | H13 | 3.3° | 0.3° |
| C13 | C12 | C14 | H15 | 59.3° | 57.5° |
| C13 | C12 | C14 | H16 | 60.0° | 62.6° |
| N1 | C13 | C12 | C14 | 136.4° | 145.4° |
| C13 | N1 | H14 | H13 | 180.0° | 179.7° |
| N1 | C13 | C12 | H | 6.9° | 25.0° |
| O2 | C13 | C12 | C14 | 46.8° | 34.5° |
| O2 | C13 | N1 | H14 | 0.0° | 0.0° |
| O2 | C13 | N1 | H13 | 180.0° | 179.7° |
| O2 | C13 | C12 | H | 176.4° | 155.0° |
| C12 | C14 | N | H15 | 120.4° | 120.0° |
| C12 | C14 | N | H16 | 120.4° | 120.0° |
| C12 | C14 | H15 | H16 | 118.9° | 120.1° |
| C14 | N | C10 | H10 | 61.3° | 174.9° |
| C14 | N | C10 | H9 | 179.3° | 54.8° |
| N | C14 | C12 | H | 50.8° | 62.2° |
| N | C14 | H15 | H16 | 118.9° | 120.0° |
| H10 | C10 | C11 | H11 | 60.9° | 62.5° |
| H10 | C10 | C11 | H12 | 179.9° | 57.9° |
| H9 | C10 | C11 | H11 | 58.5° | 57.5° |
| H9 | C10 | C11 | H12 | 60.6° | 177.9° |
| H | C12 | C14 | H15 | 171.2° | 177.8° |
| H | C12 | C14 | H16 | 69.6° | 57.7° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.0° | 0.2° |
