K96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C4 | C5 | sing | 1.55Å | 1.50Å | |
| C5 | C6 | sing | 1.55Å | 1.49Å | |
| C6 | O2 | sing | 1.44Å | 1.42Å | |
| C1 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C7 | sing | 1.47Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C3 | O2 | sing | 1.44Å | 1.42Å | |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 122.5° | 120.0° |
| O1 | C1 | N2 | 121.5° | 120.0° |
| C1 | N1 | C2 | 124.7° | 120.0° |
| N1 | C1 | N2 | 115.9° | 120.0° |
| C1 | N1 | H1 | 117.7° | 120.0° |
| N1 | C2 | C3 | 111.6° | 109.5° |
| C2 | N1 | H1 | 117.6° | 120.0° |
| N1 | C2 | H2 | 108.9° | 109.5° |
| N1 | C2 | H3 | 108.9° | 109.5° |
| C2 | C3 | C4 | 115.1° | 110.3° |
| C2 | C3 | O2 | 109.2° | 110.3° |
| C3 | C2 | H2 | 108.9° | 109.5° |
| C3 | C2 | H3 | 108.9° | 109.4° |
| C2 | C3 | H4 | 108.5° | 110.3° |
| C3 | C4 | C5 | 104.3° | 104.0° |
| C4 | C3 | O2 | 105.6° | 104.8° |
| C3 | C4 | H6 | 110.7° | 110.5° |
| C3 | C4 | H5 | 110.7° | 110.7° |
| C4 | C3 | H4 | 108.5° | 110.4° |
| C4 | C5 | C6 | 106.0° | 104.0° |
| C5 | C4 | H6 | 110.8° | 110.5° |
| C5 | C4 | H5 | 110.7° | 110.5° |
| C4 | C5 | H8 | 110.3° | 110.4° |
| C4 | C5 | H7 | 110.3° | 110.5° |
| C5 | C6 | O2 | 107.4° | 104.8° |
| C6 | C5 | H8 | 110.3° | 110.5° |
| C6 | C5 | H7 | 110.3° | 110.5° |
| C5 | C6 | H10 | 110.0° | 110.3° |
| C5 | C6 | H9 | 110.0° | 110.3° |
| C6 | O2 | C3 | 107.7° | 105.2° |
| O2 | C6 | H10 | 110.0° | 110.4° |
| O2 | C6 | H9 | 110.0° | 110.4° |
| C1 | N2 | C7 | 123.7° | 121.0° |
| C1 | N2 | C10 | 124.4° | 121.0° |
| N2 | C7 | C8 | 110.1° | 108.4° |
| C7 | N2 | C10 | 111.9° | 118.0° |
| N2 | C7 | H11 | 109.3° | 109.7° |
| N2 | C7 | H12 | 109.3° | 109.7° |
| C7 | C8 | O3 | 112.0° | 109.2° |
| C8 | C7 | H11 | 109.3° | 109.7° |
| C8 | C7 | H12 | 109.3° | 109.7° |
| C7 | C8 | H14 | 108.8° | 109.5° |
| C7 | C8 | H13 | 108.8° | 109.5° |
| C8 | O3 | C9 | 110.0° | 114.2° |
| O3 | C8 | H14 | 108.8° | 109.5° |
| O3 | C8 | H13 | 108.8° | 109.6° |
| O3 | C9 | C10 | 111.7° | 109.2° |
| O3 | C9 | H15 | 108.9° | 109.5° |
| O3 | C9 | H16 | 108.9° | 109.5° |
| C9 | C10 | N2 | 109.4° | 108.4° |
| C9 | C10 | H18 | 109.5° | 109.7° |
| C9 | C10 | H17 | 109.5° | 109.7° |
| C10 | C9 | H15 | 108.9° | 109.6° |
| C10 | C9 | H16 | 108.9° | 109.6° |
| O2 | C3 | H4 | 109.9° | 110.5° |
| N2 | C10 | H18 | 109.5° | 109.7° |
| N2 | C10 | H17 | 109.5° | 109.7° |
| H6 | C4 | H5 | 109.5° | 110.5° |
| H8 | C5 | H7 | 109.5° | 110.6° |
| H10 | C6 | H9 | 109.5° | 110.4° |
| H11 | C7 | H12 | 109.4° | 109.7° |
| H14 | C8 | H13 | 109.5° | 109.6° |
| H18 | C10 | H17 | 109.5° | 109.7° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | N2 | 179.2° | 180.0° |
| O1 | C1 | N1 | C2 | 18.5° | 4.9° |
| O1 | C1 | N2 | C7 | 27.7° | 5.3° |
| O1 | C1 | N2 | C10 | 151.7° | 174.8° |
| O1 | C1 | N1 | H1 | 161.5° | 174.7° |
| C1 | N1 | C2 | H1 | 180.0° | 179.6° |
| C1 | N1 | C2 | C3 | 155.2° | 179.7° |
| N1 | C1 | N2 | C7 | 151.5° | 174.7° |
| N1 | C1 | N2 | C10 | 29.1° | 5.2° |
| C1 | N1 | C2 | H2 | 34.9° | 60.3° |
| C1 | N1 | C2 | H3 | 84.5° | 59.7° |
| N1 | C2 | C3 | H2 | 120.3° | 120.0° |
| N1 | C2 | C3 | H3 | 120.3° | 120.0° |
| N1 | C2 | C3 | C4 | 59.2° | 175.0° |
| C2 | N1 | C1 | N2 | 162.2° | 175.0° |
| N1 | C2 | C3 | O2 | 177.7° | 69.6° |
| N1 | C2 | H2 | H3 | 119.0° | 120.0° |
| N1 | C2 | C3 | H4 | 62.5° | 52.8° |
| C2 | C3 | C4 | O2 | 120.5° | 118.8° |
| C2 | C3 | C4 | H4 | 121.7° | 122.2° |
| C2 | C3 | C4 | C5 | 143.5° | 142.8° |
| C2 | C3 | O2 | C6 | 155.4° | 159.3° |
| C2 | C3 | O2 | H4 | 118.9° | 122.3° |
| C3 | C2 | N1 | H1 | 24.8° | 0.1° |
| C2 | C3 | C4 | H6 | 24.3° | 98.6° |
| C2 | C3 | C4 | H5 | 97.3° | 24.1° |
| C3 | C2 | H2 | H3 | 119.0° | 120.0° |
| C3 | C4 | C5 | H6 | 119.2° | 118.6° |
| C3 | C4 | C5 | H5 | 119.2° | 118.8° |
| C3 | C4 | C5 | C6 | 6.9° | 0.1° |
| C4 | C3 | O2 | C6 | 31.1° | 40.6° |
| C4 | C3 | O2 | H4 | 116.8° | 118.9° |
| C3 | C4 | H6 | H5 | 122.4° | 122.8° |
| C3 | C4 | C5 | H8 | 126.4° | 118.7° |
| C3 | C4 | C5 | H7 | 112.5° | 118.6° |
| C4 | C3 | C2 | H2 | 179.5° | 65.0° |
| C4 | C3 | C2 | H3 | 61.2° | 55.1° |
| C4 | C5 | C6 | H8 | 119.5° | 118.6° |
| C4 | C5 | C6 | H7 | 119.4° | 118.7° |
| C4 | C5 | C6 | O2 | 11.4° | 24.0° |
| C5 | C4 | C3 | O2 | 23.0° | 24.1° |
| C5 | C4 | H6 | H5 | 122.4° | 122.6° |
| C4 | C5 | H8 | H7 | 121.6° | 122.7° |
| C4 | C5 | C6 | H10 | 131.1° | 142.8° |
| C4 | C5 | C6 | H9 | 108.3° | 94.9° |
| C5 | C4 | C3 | H4 | 94.8° | 94.9° |
| C5 | C6 | O2 | H10 | 119.6° | 118.8° |
| C5 | C6 | O2 | H9 | 119.7° | 118.8° |
| C5 | C6 | O2 | C3 | 26.9° | 40.5° |
| C6 | C5 | C4 | H6 | 112.3° | 118.7° |
| C6 | C5 | C4 | H5 | 126.1° | 118.8° |
| C6 | C5 | H8 | H7 | 121.6° | 122.7° |
| C5 | C6 | H10 | H9 | 121.0° | 122.2° |
| O2 | C6 | C5 | H8 | 108.1° | 94.6° |
| O2 | C6 | C5 | H7 | 130.9° | 142.6° |
| O2 | C6 | H10 | H9 | 121.0° | 122.4° |
| C6 | O2 | C3 | H4 | 85.7° | 78.4° |
| C1 | N2 | C7 | C10 | 179.5° | 179.9° |
| C1 | N2 | C7 | C8 | 125.4° | 129.5° |
| C1 | N2 | C10 | C9 | 124.5° | 129.5° |
| N2 | C1 | N1 | H1 | 17.8° | 5.3° |
| C1 | N2 | C7 | H11 | 114.5° | 110.8° |
| C1 | N2 | C7 | H12 | 5.3° | 9.8° |
| C1 | N2 | C10 | H18 | 115.5° | 9.8° |
| C1 | N2 | C10 | H17 | 4.5° | 110.7° |
| N2 | C7 | C8 | H11 | 120.1° | 119.7° |
| N2 | C7 | C8 | H12 | 120.1° | 119.8° |
| N2 | C7 | C8 | O3 | 55.4° | 52.3° |
| C7 | N2 | C10 | C9 | 55.0° | 50.6° |
| N2 | C7 | H11 | H12 | 119.7° | 120.6° |
| N2 | C7 | C8 | H14 | 175.8° | 67.6° |
| N2 | C7 | C8 | H13 | 65.0° | 172.3° |
| C7 | N2 | C10 | H18 | 65.0° | 170.3° |
| C7 | N2 | C10 | H17 | 175.0° | 69.2° |
| C7 | C8 | O3 | H14 | 120.4° | 119.9° |
| C7 | C8 | O3 | H13 | 120.4° | 119.9° |
| C7 | C8 | O3 | C9 | 57.8° | 62.5° |
| C8 | C7 | N2 | C10 | 54.1° | 50.6° |
| C8 | C7 | H11 | H12 | 119.7° | 120.5° |
| C7 | C8 | H14 | H13 | 118.9° | 120.1° |
| C8 | O3 | C9 | C10 | 59.0° | 62.6° |
| O3 | C8 | C7 | H11 | 64.7° | 67.4° |
| O3 | C8 | C7 | H12 | 175.5° | 172.0° |
| O3 | C8 | H14 | H13 | 118.8° | 120.2° |
| C8 | O3 | C9 | H15 | 179.3° | 177.5° |
| C8 | O3 | C9 | H16 | 61.4° | 57.4° |
| O3 | C9 | C10 | H15 | 120.3° | 119.9° |
| O3 | C9 | C10 | H16 | 120.4° | 119.9° |
| O3 | C9 | C10 | N2 | 57.4° | 52.3° |
| C9 | O3 | C8 | H14 | 178.2° | 57.3° |
| C9 | O3 | C8 | H13 | 62.6° | 177.5° |
| O3 | C9 | C10 | H18 | 62.6° | 172.0° |
| O3 | C9 | C10 | H17 | 177.4° | 67.5° |
| O3 | C9 | H15 | H16 | 119.0° | 120.1° |
| C9 | C10 | N2 | H18 | 120.0° | 119.7° |
| C9 | C10 | N2 | H17 | 120.0° | 119.8° |
| C9 | C10 | H18 | H17 | 120.1° | 120.5° |
| C10 | C9 | H15 | H16 | 119.0° | 120.2° |
| O2 | C3 | C4 | H6 | 96.2° | 142.6° |
| O2 | C3 | C4 | H5 | 142.1° | 94.7° |
| C3 | O2 | C6 | H10 | 146.5° | 159.3° |
| C3 | O2 | C6 | H9 | 92.8° | 78.3° |
| O2 | C3 | C2 | H2 | 62.0° | 50.4° |
| O2 | C3 | C2 | H3 | 57.4° | 170.4° |
| C10 | N2 | C7 | H11 | 66.0° | 69.2° |
| C10 | N2 | C7 | H12 | 174.2° | 170.3° |
| N2 | C10 | H18 | H17 | 120.0° | 120.6° |
| N2 | C10 | C9 | H15 | 177.7° | 172.3° |
| N2 | C10 | C9 | H16 | 63.0° | 67.6° |
| H1 | N1 | C2 | H2 | 145.1° | 120.1° |
| H1 | N1 | C2 | H3 | 95.5° | 119.9° |
| H6 | C4 | C5 | H8 | 7.2° | 122.7° |
| H6 | C4 | C5 | H7 | 128.3° | 0.0° |
| H6 | C4 | C3 | H4 | 146.0° | 23.6° |
| H5 | C4 | C5 | H8 | 114.4° | 0.2° |
| H5 | C4 | C5 | H7 | 6.7° | 122.5° |
| H5 | C4 | C3 | H4 | 24.3° | 146.3° |
| H8 | C5 | C6 | H10 | 11.6° | 24.3° |
| H8 | C5 | C6 | H9 | 132.3° | 146.5° |
| H7 | C5 | C6 | H10 | 109.5° | 98.5° |
| H7 | C5 | C6 | H9 | 11.2° | 23.7° |
| H11 | C7 | C8 | H14 | 55.7° | 172.7° |
| H11 | C7 | C8 | H13 | 174.9° | 52.5° |
| H12 | C7 | C8 | H14 | 64.1° | 52.1° |
| H12 | C7 | C8 | H13 | 55.1° | 68.0° |
| H18 | C10 | C9 | H15 | 57.7° | 68.0° |
| H18 | C10 | C9 | H16 | 177.0° | 52.1° |
| H17 | C10 | C9 | H15 | 62.3° | 52.4° |
| H17 | C10 | C9 | H16 | 57.0° | 172.6° |
| H2 | C2 | C3 | H4 | 57.8° | 172.8° |
| H3 | C2 | C3 | H4 | 177.2° | 67.2° |
