KFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O2 | sing | 1.43Å | 1.40Å | |
| C9 | C8 | sing | 1.53Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N2 | C8 | sing | 1.49Å | 1.47Å | |
| N2 | C7 | sing | 1.48Å | 1.48Å | |
| O1 | C6 | doub | 1.21Å | 1.24Å | |
| C8 | C10 | sing | 1.55Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | N1 | sing | 1.35Å | 1.33Å | |
| C7 | C11 | sing | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O3 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C11 | O4 | sing | 1.43Å | 1.44Å | |
| N1 | C5 | sing | 1.46Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 1.01Å | 1.00Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| O3 | H22 | sing | 0.97Å | 0.95Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C9 | C8 | 112.0° | 109.5° |
| O2 | C9 | H15 | 108.8° | 109.5° |
| O2 | C9 | H16 | 108.8° | 109.5° |
| C9 | O2 | H20 | 109.5° | 114.0° |
| C9 | C8 | N2 | 113.3° | 110.8° |
| C9 | C8 | C10 | 113.2° | 110.7° |
| C9 | C8 | H14 | 109.2° | 110.6° |
| C8 | C9 | H15 | 108.8° | 109.5° |
| C8 | C9 | H16 | 108.8° | 109.5° |
| C1 | C2 | C3 | 114.1° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C1 | C2 | H5 | 108.3° | 109.5° |
| C8 | N2 | C7 | 104.3° | 105.8° |
| N2 | C8 | C10 | 102.9° | 103.2° |
| N2 | C8 | H14 | 109.4° | 110.6° |
| C8 | N2 | H18 | 110.7° | 111.0° |
| N2 | C7 | C6 | 106.0° | 109.9° |
| N2 | C7 | C11 | 105.1° | 107.1° |
| N2 | C7 | H13 | 109.2° | 110.1° |
| C7 | N2 | H18 | 110.8° | 111.0° |
| O1 | C6 | C7 | 120.5° | 120.0° |
| O1 | C6 | N1 | 124.1° | 120.0° |
| C8 | C10 | O3 | 112.2° | 110.7° |
| C8 | C10 | C11 | 102.1° | 102.9° |
| C10 | C8 | H14 | 108.6° | 110.7° |
| C8 | C10 | H21 | 109.7° | 110.7° |
| C7 | C6 | N1 | 115.4° | 120.0° |
| C6 | C7 | C11 | 119.1° | 109.9° |
| C6 | C7 | H13 | 108.5° | 109.9° |
| C6 | N1 | C5 | 121.2° | 120.0° |
| C6 | N1 | H17 | 119.4° | 120.0° |
| C7 | C11 | C10 | 106.2° | 105.1° |
| C7 | C11 | O4 | 108.5° | 110.3° |
| C11 | C7 | H13 | 108.6° | 109.9° |
| C7 | C11 | H23 | 109.5° | 110.3° |
| C2 | C3 | C4 | 112.9° | 109.5° |
| C3 | C2 | H4 | 108.3° | 109.4° |
| C3 | C2 | H5 | 108.3° | 109.5° |
| C2 | C3 | H6 | 108.6° | 109.4° |
| C2 | C3 | H7 | 108.6° | 109.5° |
| O3 | C10 | C11 | 111.4° | 110.7° |
| O3 | C10 | H21 | 111.3° | 110.8° |
| C10 | O3 | H22 | 109.5° | 114.0° |
| C10 | C11 | O4 | 112.1° | 110.3° |
| C11 | C10 | H21 | 109.8° | 110.7° |
| C10 | C11 | H23 | 109.5° | 110.3° |
| C3 | C4 | C5 | 115.8° | 109.5° |
| C4 | C3 | H6 | 108.6° | 109.5° |
| C4 | C3 | H7 | 108.6° | 109.5° |
| C3 | C4 | H8 | 107.9° | 109.5° |
| C3 | C4 | H9 | 107.9° | 109.5° |
| C4 | C5 | N1 | 112.5° | 109.5° |
| C5 | C4 | H8 | 107.9° | 109.4° |
| C5 | C4 | H9 | 107.9° | 109.4° |
| C4 | C5 | H11 | 108.7° | 109.4° |
| C4 | C5 | H12 | 108.7° | 109.5° |
| C11 | O4 | H10 | 109.5° | 114.0° |
| O4 | C11 | H23 | 110.8° | 110.3° |
| N1 | C5 | H11 | 108.7° | 109.5° |
| N1 | C5 | H12 | 108.7° | 109.5° |
| C5 | N1 | H17 | 119.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.4° | 109.4° |
| H15 | C9 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C9 | C8 | H15 | 120.4° | 120.0° |
| O2 | C9 | C8 | H16 | 120.4° | 120.0° |
| O2 | C9 | C8 | N2 | 179.5° | 71.1° |
| O2 | C9 | C8 | C10 | 63.8° | 175.0° |
| O2 | C9 | C8 | H14 | 57.3° | 51.9° |
| O2 | C9 | H15 | H16 | 118.8° | 120.0° |
| C9 | C8 | N2 | C10 | 122.6° | 118.5° |
| C9 | C8 | N2 | H14 | 122.0° | 123.1° |
| C9 | C8 | N2 | C7 | 167.1° | 157.7° |
| C9 | C8 | C10 | H14 | 121.4° | 123.0° |
| C9 | C8 | C10 | O3 | 42.4° | 37.6° |
| C9 | C8 | C10 | C11 | 161.7° | 156.0° |
| C8 | C9 | H15 | H16 | 118.8° | 120.0° |
| C9 | C8 | N2 | H18 | 73.7° | 81.8° |
| C8 | C9 | O2 | H20 | 180.0° | 180.0° |
| C9 | C8 | C10 | H21 | 81.9° | 85.6° |
| C1 | C2 | C3 | H4 | 120.7° | 120.0° |
| C1 | C2 | C3 | H5 | 120.7° | 120.1° |
| C1 | C2 | C3 | C4 | 77.1° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 117.9° | 120.1° |
| C1 | C2 | C3 | H6 | 162.4° | 60.0° |
| C1 | C2 | C3 | H7 | 43.4° | 60.0° |
| C8 | N2 | C7 | H18 | 119.1° | 120.5° |
| N2 | C8 | C10 | H14 | 116.0° | 118.4° |
| C8 | N2 | C7 | C6 | 95.2° | 94.0° |
| C8 | N2 | C7 | C11 | 31.7° | 25.4° |
| N2 | C8 | C10 | O3 | 80.3° | 80.9° |
| N2 | C8 | C10 | C11 | 39.1° | 37.4° |
| C8 | N2 | C7 | H13 | 148.0° | 144.8° |
| N2 | C8 | C9 | H15 | 59.1° | 168.9° |
| N2 | C8 | C9 | H16 | 60.2° | 48.9° |
| N2 | C8 | C10 | H21 | 155.5° | 155.8° |
| N2 | C7 | C6 | O1 | 20.0° | 17.6° |
| C7 | N2 | C8 | C10 | 44.5° | 39.2° |
| N2 | C7 | C6 | C11 | 118.0° | 117.6° |
| N2 | C7 | C6 | H13 | 117.2° | 121.3° |
| N2 | C7 | C6 | N1 | 158.7° | 162.4° |
| N2 | C7 | C11 | H13 | 116.8° | 119.5° |
| N2 | C7 | C11 | C10 | 6.6° | 1.2° |
| N2 | C7 | C11 | O4 | 114.1° | 117.7° |
| C7 | N2 | C8 | H14 | 70.8° | 79.2° |
| N2 | C7 | C11 | H23 | 124.9° | 120.2° |
| O1 | C6 | C7 | N1 | 178.6° | 180.0° |
| O1 | C6 | C7 | C11 | 137.9° | 100.0° |
| O1 | C6 | N1 | C5 | 6.7° | 0.0° |
| O1 | C6 | C7 | H13 | 97.3° | 138.9° |
| O1 | C6 | N1 | H17 | 173.3° | 180.0° |
| C8 | C10 | C11 | C7 | 19.5° | 22.0° |
| C8 | C10 | O3 | C11 | 113.7° | 113.5° |
| C8 | C10 | O3 | H21 | 123.4° | 123.2° |
| C8 | C10 | C11 | H21 | 116.3° | 118.3° |
| C8 | C10 | C11 | O4 | 137.9° | 140.9° |
| C10 | C8 | C9 | H15 | 175.8° | 55.0° |
| C10 | C8 | C9 | H16 | 56.5° | 65.0° |
| C10 | C8 | N2 | H18 | 163.7° | 159.7° |
| C8 | C10 | O3 | H22 | 180.0° | 179.9° |
| C8 | C10 | C11 | H23 | 98.7° | 97.0° |
| C6 | C7 | C11 | H13 | 124.8° | 121.0° |
| C6 | C7 | C11 | C10 | 111.8° | 118.2° |
| C6 | C7 | C11 | O4 | 127.5° | 122.9° |
| C7 | C6 | N1 | C5 | 174.7° | 180.0° |
| C7 | C6 | N1 | H17 | 5.3° | 0.0° |
| C6 | C7 | N2 | H18 | 23.9° | 26.4° |
| C6 | C7 | C11 | H23 | 6.4° | 0.8° |
| N1 | C6 | C7 | C11 | 40.7° | 80.0° |
| C6 | N1 | C5 | C4 | 82.4° | 180.0° |
| C6 | N1 | C5 | H17 | 180.0° | 180.0° |
| C6 | N1 | C5 | H11 | 157.1° | 60.0° |
| C6 | N1 | C5 | H12 | 38.1° | 60.0° |
| N1 | C6 | C7 | H13 | 84.1° | 41.1° |
| C7 | C11 | C10 | O3 | 100.4° | 96.4° |
| C7 | C11 | C10 | O4 | 118.4° | 118.9° |
| C7 | C11 | C10 | H23 | 118.2° | 118.9° |
| C7 | C11 | O4 | H23 | 120.3° | 122.2° |
| C7 | C11 | O4 | H10 | 180.0° | 180.0° |
| C11 | C7 | N2 | H18 | 150.8° | 145.8° |
| C7 | C11 | C10 | H21 | 135.8° | 140.3° |
| C2 | C3 | C4 | H6 | 120.5° | 120.0° |
| C2 | C3 | C4 | H7 | 120.5° | 120.0° |
| C2 | C3 | C4 | C5 | 158.3° | NaN° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 117.9° | 119.9° |
| C2 | C3 | H6 | H7 | 118.4° | 120.0° |
| C2 | C3 | C4 | H8 | 37.3° | 60.0° |
| C2 | C3 | C4 | H9 | 80.8° | 60.0° |
| O3 | C10 | C11 | H21 | 123.7° | 123.3° |
| O3 | C10 | C11 | O4 | 17.9° | 22.5° |
| O3 | C10 | C8 | H14 | 163.8° | 160.7° |
| O3 | C10 | C11 | H23 | 141.4° | 144.7° |
| C10 | C11 | O4 | H23 | 122.7° | 122.1° |
| C10 | C11 | O4 | H10 | 63.0° | 64.3° |
| C10 | C11 | C7 | H13 | 123.4° | 120.8° |
| C11 | C10 | C8 | H14 | 76.9° | 81.0° |
| C11 | C10 | O3 | H22 | 66.2° | 66.6° |
| C3 | C4 | C5 | H8 | 120.9° | 120.0° |
| C3 | C4 | C5 | H9 | 120.9° | 120.0° |
| C3 | C4 | C5 | N1 | 178.1° | 180.0° |
| C4 | C3 | C2 | H4 | 43.6° | 60.0° |
| C4 | C3 | C2 | H5 | 162.2° | 59.9° |
| C4 | C3 | H6 | H7 | 118.4° | 120.0° |
| C3 | C4 | H8 | H9 | 117.1° | 120.1° |
| C3 | C4 | C5 | H11 | 57.6° | 60.0° |
| C3 | C4 | C5 | H12 | 61.5° | 59.9° |
| C4 | C5 | N1 | H11 | 120.5° | 120.0° |
| C4 | C5 | N1 | H12 | 120.5° | 120.0° |
| C5 | C4 | C3 | H6 | 81.2° | 60.0° |
| C5 | C4 | C3 | H7 | 37.7° | 60.0° |
| C5 | C4 | H8 | H9 | 117.1° | 119.9° |
| C4 | C5 | H11 | H12 | 118.6° | 119.9° |
| C4 | C5 | N1 | H17 | 97.6° | 0.0° |
| O4 | C11 | C7 | H13 | 2.7° | 1.9° |
| O4 | C11 | C10 | H21 | 105.8° | 100.8° |
| N1 | C5 | C4 | H8 | 61.0° | 60.0° |
| N1 | C5 | C4 | H9 | 57.1° | 60.0° |
| N1 | C5 | H11 | H12 | 118.6° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 59.3° | 60.0° |
| H1 | C1 | C2 | H5 | 59.4° | 180.0° |
| H2 | C1 | C2 | H4 | 60.7° | 180.0° |
| H2 | C1 | C2 | H5 | 179.4° | 60.0° |
| H3 | C1 | C2 | H4 | 179.3° | 60.0° |
| H3 | C1 | C2 | H5 | 60.7° | 60.0° |
| H4 | C2 | C3 | H6 | 76.9° | 180.0° |
| H4 | C2 | C3 | H7 | 164.1° | 60.0° |
| H5 | C2 | C3 | H6 | 41.7° | 60.1° |
| H5 | C2 | C3 | H7 | 77.3° | 179.9° |
| H6 | C3 | C4 | H8 | 157.8° | 180.0° |
| H6 | C3 | C4 | H9 | 39.7° | 59.9° |
| H7 | C3 | C4 | H8 | 83.2° | 60.0° |
| H7 | C3 | C4 | H9 | 158.7° | 180.0° |
| H8 | C4 | C5 | H11 | 178.5° | 180.0° |
| H8 | C4 | C5 | H12 | 59.4° | 60.1° |
| H9 | C4 | C5 | H11 | 63.3° | 60.1° |
| H9 | C4 | C5 | H12 | 177.6° | 180.0° |
| H10 | O4 | C11 | H23 | 59.7° | 57.8° |
| H11 | C5 | N1 | H17 | 22.9° | 120.0° |
| H12 | C5 | N1 | H17 | 141.9° | 120.0° |
| H13 | C7 | N2 | H18 | 92.9° | 94.7° |
| H13 | C7 | C11 | H23 | 118.4° | 120.3° |
| H14 | C8 | C9 | H15 | 63.1° | 68.0° |
| H14 | C8 | C9 | H16 | 177.6° | 172.0° |
| H14 | C8 | N2 | H18 | 48.3° | 41.3° |
| H14 | C8 | C10 | H21 | 39.5° | 37.4° |
| H15 | C9 | O2 | H20 | 59.6° | 60.0° |
| H16 | C9 | O2 | H20 | 59.6° | 60.0° |
| H21 | C10 | O3 | H22 | 56.6° | 56.7° |
| H21 | C10 | C11 | H23 | 17.6° | 21.3° |
