A1B1K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.62Å | |
| O | C2 | doub | 1.21Å | 1.21Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.35Å | 1.32Å | |
| C7 | O1 | doub | 1.21Å | 1.24Å | |
| C8 | C6 | sing | 1.53Å | 1.53Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C1 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C1 | sing | 1.43Å | 1.44Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 107.6° | 109.5° |
| C | C1 | C9 | 111.6° | 109.5° |
| C | C1 | O2 | 107.7° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C2 | O | 117.9° | 120.0° |
| C1 | C2 | N | 121.6° | 120.0° |
| C2 | C1 | C9 | 115.0° | 109.5° |
| C2 | C1 | O2 | 107.5° | 109.5° |
| O | C2 | N | 120.0° | 120.0° |
| C2 | N | C3 | 124.1° | 120.7° |
| C2 | N | C8 | 120.9° | 120.6° |
| N | C3 | C4 | 111.7° | 108.8° |
| C3 | N | C8 | 114.9° | 118.7° |
| N | C3 | H4 | 108.9° | 109.6° |
| N | C3 | H5 | 108.9° | 109.8° |
| C3 | C4 | C5 | 110.0° | 109.3° |
| C3 | C4 | H6 | 109.3° | 109.5° |
| C3 | C4 | H7 | 109.3° | 109.5° |
| C4 | C3 | H4 | 108.9° | 109.6° |
| C4 | C3 | H5 | 108.9° | 109.6° |
| C4 | C5 | C6 | 109.7° | 109.5° |
| C5 | C4 | H6 | 109.3° | 109.5° |
| C5 | C4 | H7 | 109.3° | 109.5° |
| C4 | C5 | H8 | 109.4° | 109.5° |
| C4 | C5 | H9 | 109.4° | 109.5° |
| C5 | C6 | C7 | 112.0° | 109.5° |
| C5 | C6 | C8 | 107.4° | 109.3° |
| C6 | C5 | H8 | 109.4° | 109.4° |
| C6 | C5 | H9 | 109.4° | 109.5° |
| C5 | C6 | H | 106.9° | 109.5° |
| C6 | C7 | N1 | 116.0° | 120.0° |
| C6 | C7 | O1 | 121.0° | 120.0° |
| C7 | C6 | C8 | 116.1° | 109.5° |
| C7 | C6 | H | 107.1° | 109.5° |
| N1 | C7 | O1 | 123.0° | 120.0° |
| C7 | N1 | H11 | 120.0° | 120.0° |
| C7 | N1 | H10 | 120.0° | 120.0° |
| C6 | C8 | N | 110.2° | 108.8° |
| C8 | C6 | H | 106.9° | 109.5° |
| C6 | C8 | H12 | 109.3° | 109.6° |
| C6 | C8 | H13 | 109.3° | 109.6° |
| N | C8 | H12 | 109.3° | 109.6° |
| N | C8 | H13 | 109.3° | 109.7° |
| C1 | C9 | C10 | 112.0° | 109.2° |
| C9 | C1 | O2 | 107.2° | 109.4° |
| C1 | C9 | H14 | 108.8° | 109.6° |
| C1 | C9 | H15 | 108.9° | 109.5° |
| C9 | C10 | C11 | 112.5° | 109.1° |
| C9 | C10 | H16 | 108.7° | 109.5° |
| C9 | C10 | H17 | 108.7° | 109.6° |
| C10 | C9 | H14 | 108.8° | 109.6° |
| C10 | C9 | H15 | 108.8° | 109.5° |
| C10 | C11 | C12 | 111.4° | 109.2° |
| C11 | C10 | H16 | 108.7° | 109.5° |
| C11 | C10 | H17 | 108.7° | 109.6° |
| C10 | C11 | H18 | 109.0° | 109.5° |
| C10 | C11 | H19 | 109.0° | 109.6° |
| C11 | C12 | O2 | 112.2° | 109.4° |
| C11 | C12 | H20 | 108.8° | 109.5° |
| C11 | C12 | H21 | 108.8° | 109.5° |
| C12 | C11 | H18 | 109.0° | 109.5° |
| C12 | C11 | H19 | 109.0° | 109.5° |
| C12 | O2 | C1 | 113.7° | 114.1° |
| O2 | C12 | H20 | 108.8° | 109.5° |
| O2 | C12 | H21 | 108.8° | 109.4° |
| H11 | N1 | H10 | 120.0° | 120.0° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.6° |
| H16 | C10 | H17 | 109.5° | 109.6° |
| H4 | C3 | H5 | 109.4° | 109.6° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.4° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C9 | 125.0° | 120.0° |
| C | C1 | C2 | O2 | 115.7° | 120.1° |
| C | C1 | C2 | O | 97.3° | 101.2° |
| C | C1 | C2 | N | 74.9° | 78.8° |
| C | C1 | C9 | O2 | 117.6° | 120.0° |
| C | C1 | C9 | C10 | 174.1° | 177.6° |
| C | C1 | O2 | C12 | 176.9° | 178.9° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C9 | H14 | 53.7° | 62.5° |
| C | C1 | C9 | H15 | 65.5° | 57.7° |
| C1 | C2 | O | N | 172.4° | 180.0° |
| C1 | C2 | N | C3 | 1.1° | 174.3° |
| C1 | C2 | N | C8 | 174.7° | 5.7° |
| C2 | C1 | C9 | O2 | 119.5° | 120.0° |
| C2 | C1 | C9 | C10 | 63.0° | 62.4° |
| C2 | C1 | O2 | C12 | 61.2° | 58.8° |
| C2 | C1 | C | H1 | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 180.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C2 | C1 | C9 | H14 | 176.6° | 57.6° |
| C2 | C1 | C9 | H15 | 57.4° | 177.7° |
| O | C2 | N | C3 | 173.2° | 5.7° |
| O | C2 | N | C8 | 2.6° | 174.3° |
| O | C2 | C1 | C9 | 27.7° | 18.8° |
| O | C2 | C1 | O2 | 146.9° | 138.7° |
| C2 | N | C3 | C8 | 176.0° | 180.0° |
| C2 | N | C3 | C4 | 131.8° | 126.4° |
| C2 | N | C8 | C6 | 127.8° | 126.4° |
| N | C2 | C1 | C9 | 160.1° | 161.2° |
| N | C2 | C1 | O2 | 40.8° | 41.3° |
| C2 | N | C8 | H12 | 112.1° | 113.8° |
| C2 | N | C8 | H13 | 7.7° | 6.5° |
| C2 | N | C3 | H4 | 107.8° | 6.6° |
| C2 | N | C3 | H5 | 11.5° | 113.7° |
| N | C3 | C4 | H4 | 120.4° | 119.8° |
| N | C3 | C4 | H5 | 120.3° | 120.0° |
| N | C3 | C4 | C5 | 52.3° | 54.6° |
| C3 | N | C8 | C6 | 56.1° | 53.6° |
| N | C3 | C4 | H6 | 172.4° | 65.3° |
| N | C3 | C4 | H7 | 67.8° | 174.6° |
| C3 | N | C8 | H12 | 64.0° | 66.2° |
| C3 | N | C8 | H13 | 176.2° | 173.5° |
| N | C3 | H4 | H5 | 118.9° | 120.5° |
| C3 | C4 | C5 | H6 | 120.1° | 119.9° |
| C3 | C4 | C5 | H7 | 120.1° | 120.0° |
| C3 | C4 | C5 | C6 | 58.6° | 61.3° |
| C4 | C3 | N | C8 | 52.2° | 53.6° |
| C3 | C4 | H6 | H7 | 119.7° | 120.1° |
| C3 | C4 | C5 | H8 | 61.5° | 58.6° |
| C3 | C4 | C5 | H9 | 178.6° | 178.6° |
| C4 | C3 | H4 | H5 | 119.0° | 120.2° |
| C4 | C5 | C6 | H8 | 120.0° | 120.0° |
| C4 | C5 | C6 | H9 | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 169.6° | 178.7° |
| C4 | C5 | C6 | C8 | 61.8° | 61.4° |
| C5 | C4 | H6 | H7 | 119.7° | 120.1° |
| C4 | C5 | H8 | H9 | 119.9° | 120.0° |
| C4 | C5 | C6 | H | 52.6° | 58.7° |
| C5 | C4 | C3 | H4 | 68.1° | 174.4° |
| C5 | C4 | C3 | H5 | 172.6° | 65.3° |
| C5 | C6 | C7 | C8 | 123.8° | 119.9° |
| C5 | C6 | C7 | H | 116.8° | 120.1° |
| C5 | C6 | C7 | N1 | 79.1° | 60.0° |
| C5 | C6 | C7 | O1 | 99.6° | 120.0° |
| C5 | C6 | C8 | H | 114.4° | 120.0° |
| C5 | C6 | C8 | N | 59.3° | 54.7° |
| C6 | C5 | C4 | H6 | 178.7° | 58.6° |
| C6 | C5 | C4 | H7 | 61.5° | 178.7° |
| C6 | C5 | H8 | H9 | 119.9° | 120.0° |
| C5 | C6 | C8 | H12 | 60.8° | 65.1° |
| C5 | C6 | C8 | H13 | 179.4° | 174.6° |
| C6 | C7 | N1 | O1 | 178.7° | 180.0° |
| C7 | C6 | C8 | H | 119.4° | 120.0° |
| C7 | C6 | C8 | N | 174.5° | 174.6° |
| C6 | C7 | N1 | H11 | 178.7° | 0.1° |
| C6 | C7 | N1 | H10 | 1.3° | 179.7° |
| C7 | C6 | C5 | H8 | 70.4° | 61.3° |
| C7 | C6 | C5 | H9 | 49.6° | 58.7° |
| C7 | C6 | C8 | H12 | 65.4° | 54.8° |
| C7 | C6 | C8 | H13 | 54.4° | 65.5° |
| N1 | C7 | C6 | C8 | 44.7° | 179.9° |
| C7 | N1 | H11 | H10 | 179.9° | 179.8° |
| N1 | C7 | C6 | H | 164.1° | 60.1° |
| O1 | C7 | C6 | C8 | 136.5° | 0.2° |
| O1 | C7 | N1 | H11 | 0.0° | 179.9° |
| O1 | C7 | N1 | H10 | 180.0° | 0.2° |
| O1 | C7 | C6 | H | 17.2° | 119.9° |
| C6 | C8 | N | H12 | 120.1° | 119.8° |
| C6 | C8 | N | H13 | 120.1° | 119.9° |
| C8 | C6 | C5 | H8 | 58.2° | 58.6° |
| C8 | C6 | C5 | H9 | 178.1° | 178.6° |
| C6 | C8 | H12 | H13 | 119.7° | 120.4° |
| N | C8 | C6 | H | 55.1° | 65.4° |
| N | C8 | H12 | H13 | 119.7° | 120.4° |
| C8 | N | C3 | H4 | 68.2° | 173.4° |
| C8 | N | C3 | H5 | 172.5° | 66.3° |
| C1 | C9 | C10 | H14 | 120.4° | 120.0° |
| C1 | C9 | C10 | H15 | 120.4° | 119.8° |
| C1 | C9 | C10 | C11 | 49.7° | 56.9° |
| C9 | C1 | O2 | C12 | 62.9° | 61.2° |
| C1 | C9 | C10 | H16 | 170.2° | 62.9° |
| C1 | C9 | C10 | H17 | 70.8° | 176.9° |
| C9 | C1 | C | H1 | 53.0° | 60.0° |
| C9 | C1 | C | H2 | 172.9° | 60.0° |
| C9 | C1 | C | H3 | 67.0° | 180.0° |
| C1 | C9 | H14 | H15 | 118.8° | 120.1° |
| C9 | C10 | C11 | H16 | 120.5° | 119.8° |
| C9 | C10 | C11 | H17 | 120.4° | 120.0° |
| C9 | C10 | C11 | C12 | 44.9° | 56.9° |
| C10 | C9 | C1 | O2 | 56.5° | 57.6° |
| C9 | C10 | H16 | H17 | 118.6° | 120.3° |
| C9 | C10 | C11 | H18 | 75.4° | 62.9° |
| C9 | C10 | C11 | H19 | 165.2° | 176.9° |
| C10 | C9 | H14 | H15 | 118.8° | 120.2° |
| C10 | C11 | C12 | H18 | 120.3° | 119.9° |
| C10 | C11 | C12 | H19 | 120.3° | 120.0° |
| C10 | C11 | C12 | O2 | 49.5° | 57.6° |
| C11 | C10 | H16 | H17 | 118.6° | 120.2° |
| C10 | C11 | C12 | H20 | 169.9° | 62.4° |
| C10 | C11 | C12 | H21 | 70.9° | 177.5° |
| C10 | C11 | H18 | H19 | 119.1° | 120.2° |
| C11 | C10 | C9 | H14 | 70.7° | 176.9° |
| C11 | C10 | C9 | H15 | 170.1° | 62.9° |
| C11 | C12 | O2 | H20 | 120.4° | 120.0° |
| C11 | C12 | O2 | H21 | 120.4° | 120.0° |
| C11 | C12 | O2 | C1 | 61.1° | 61.2° |
| C12 | C11 | C10 | H16 | 165.4° | 62.9° |
| C12 | C11 | C10 | H17 | 75.5° | 176.9° |
| C11 | C12 | H20 | H21 | 118.8° | 120.0° |
| C12 | C11 | H18 | H19 | 119.1° | 120.2° |
| O2 | C12 | H20 | H21 | 118.7° | 120.0° |
| O2 | C12 | C11 | H18 | 70.8° | 62.3° |
| O2 | C12 | C11 | H19 | 169.8° | 177.6° |
| O2 | C1 | C | H1 | 64.4° | 180.0° |
| O2 | C1 | C | H2 | 55.6° | 59.9° |
| O2 | C1 | C | H3 | 175.6° | 60.1° |
| C1 | O2 | C12 | H20 | 178.5° | 58.8° |
| C1 | O2 | C12 | H21 | 59.3° | 178.8° |
| O2 | C1 | C9 | H14 | 63.9° | 177.5° |
| O2 | C1 | C9 | H15 | 176.9° | 62.3° |
| H6 | C4 | C5 | H8 | 58.6° | 178.6° |
| H6 | C4 | C5 | H9 | 61.3° | 61.4° |
| H6 | C4 | C3 | H4 | 52.0° | 54.5° |
| H6 | C4 | C3 | H5 | 67.3° | 174.7° |
| H7 | C4 | C5 | H8 | 178.5° | 61.4° |
| H7 | C4 | C5 | H9 | 58.5° | 58.7° |
| H7 | C4 | C3 | H4 | 171.9° | 65.6° |
| H7 | C4 | C3 | H5 | 52.6° | 54.7° |
| H8 | C5 | C6 | H | 172.7° | 178.7° |
| H9 | C5 | C6 | H | 67.4° | 61.4° |
| H | C6 | C8 | H12 | 175.2° | 174.9° |
| H | C6 | C8 | H13 | 65.0° | 54.5° |
| H16 | C10 | C11 | H18 | 45.1° | 177.3° |
| H16 | C10 | C11 | H19 | 74.3° | 57.1° |
| H16 | C10 | C9 | H14 | 49.8° | 57.1° |
| H16 | C10 | C9 | H15 | 69.4° | 177.3° |
| H17 | C10 | C11 | H18 | 164.2° | 57.1° |
| H17 | C10 | C11 | H19 | 44.8° | 63.1° |
| H17 | C10 | C9 | H14 | 168.9° | 63.2° |
| H17 | C10 | C9 | H15 | 49.7° | 57.0° |
| H1 | C | H2 | H3 | 120.0° | 119.9° |
| H20 | C12 | C11 | H18 | 49.6° | 177.7° |
| H20 | C12 | C11 | H19 | 69.8° | 57.6° |
| H21 | C12 | C11 | H18 | 168.9° | 57.7° |
| H21 | C12 | C11 | H19 | 49.4° | 62.5° |
