K9E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2A | C2 | sing | 1.51Å | 1.50Å | |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.49Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.40Å | 1.47Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.48Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.50Å | |
| C4 | C4A | sing | 1.48Å | 1.50Å | |
| O4P | C5A | sing | 1.43Å | 1.40Å | |
| O4P | P | sing | 1.61Å | 1.69Å | |
| O3P | P | doub | 1.48Å | 1.51Å | |
| P | O1P | sing | 1.61Å | 1.52Å | |
| P | O2P | sing | 1.61Å | 1.51Å | |
| C4A | N | doub | 1.29Å | 1.43Å | |
| N | C | sing | 1.46Å | 1.46Å | |
| O1 | C1 | sing | 1.43Å | 1.45Å | |
| O2 | C21 | sing | 1.43Å | 1.43Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C | C21 | sing | 1.53Å | 1.57Å | |
| C | C31 | sing | 1.53Å | 1.51Å | |
| O31 | C31 | sing | 1.43Å | 1.42Å | |
| O1P | H1 | sing | 0.97Å | 0.95Å | |
| O2P | H2 | sing | 0.97Å | 0.95Å | |
| C5A | H3 | sing | 1.09Å | 1.10Å | |
| C5A | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4A | H6 | sing | 1.08Å | 1.08Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C2A | H9 | sing | 1.09Å | 1.10Å | |
| C2A | H10 | sing | 1.09Å | 1.10Å | |
| C2A | H11 | sing | 1.09Å | 1.10Å | |
| O31 | H12 | sing | 0.97Å | 0.95Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| O1 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | C2 | N1 | 121.8° | 119.6° |
| C2A | C2 | C3 | 118.7° | 119.6° |
| C2 | C2A | H9 | 109.5° | 109.5° |
| C2 | C2A | H10 | 109.5° | 109.5° |
| C2 | C2A | H11 | 109.5° | 109.5° |
| C2 | N1 | C6 | 125.1° | 122.2° |
| N1 | C2 | C3 | 119.4° | 120.8° |
| N1 | C6 | C5 | 120.3° | 121.1° |
| N1 | C6 | H5 | 119.8° | 119.5° |
| C2 | C3 | O3 | 120.5° | 120.6° |
| C2 | C3 | C4 | 116.0° | 118.8° |
| C6 | C5 | C4 | 120.6° | 119.0° |
| C6 | C5 | C5A | 119.5° | 120.5° |
| C5 | C6 | H5 | 119.9° | 119.4° |
| O3 | C3 | C4 | 123.5° | 120.6° |
| C3 | O3 | H8 | 109.5° | 114.0° |
| C3 | C4 | C5 | 118.4° | 118.1° |
| C3 | C4 | C4A | 125.3° | 120.9° |
| C4 | C5 | C5A | 119.9° | 120.5° |
| C5 | C4 | C4A | 116.1° | 121.0° |
| C5 | C5A | O4P | 109.5° | 109.5° |
| C5 | C5A | H3 | 109.5° | 109.5° |
| C5 | C5A | H4 | 109.5° | 109.5° |
| C4 | C4A | N | 113.5° | 120.0° |
| C4 | C4A | H6 | 123.2° | 120.0° |
| C5A | O4P | P | 124.5° | 123.0° |
| O4P | C5A | H3 | 109.5° | 109.4° |
| O4P | C5A | H4 | 109.5° | 109.4° |
| O4P | P | O3P | 105.6° | 109.4° |
| O4P | P | O1P | 100.8° | 109.5° |
| O4P | P | O2P | 108.3° | 109.5° |
| O3P | P | O1P | 112.3° | 109.5° |
| O3P | P | O2P | 116.8° | 109.5° |
| O1P | P | O2P | 111.4° | 109.5° |
| P | O1P | H1 | 109.5° | 114.0° |
| P | O2P | H2 | 109.5° | 114.0° |
| C4A | N | C | 121.0° | 120.0° |
| N | C4A | H6 | 123.2° | 120.0° |
| N | C | C1 | 104.5° | 109.5° |
| N | C | C21 | 116.9° | 109.4° |
| N | C | C31 | 108.2° | 109.4° |
| O1 | C1 | C | 109.5° | 109.5° |
| O1 | C1 | H20 | 109.4° | 109.5° |
| O1 | C1 | H21 | 109.5° | 109.5° |
| C1 | O1 | H22 | 109.5° | 114.0° |
| O2 | C21 | C | 113.1° | 109.5° |
| O2 | C21 | H17 | 108.5° | 109.5° |
| O2 | C21 | H18 | 108.5° | 109.5° |
| C21 | O2 | H19 | 109.5° | 114.0° |
| C1 | C | C21 | 113.0° | 109.5° |
| C1 | C | C31 | 109.9° | 109.5° |
| C | C1 | H20 | 109.5° | 109.4° |
| C | C1 | H21 | 109.5° | 109.5° |
| C21 | C | C31 | 104.2° | 109.5° |
| C | C21 | H17 | 108.5° | 109.5° |
| C | C21 | H18 | 108.6° | 109.4° |
| C | C31 | O31 | 111.9° | 109.4° |
| C | C31 | H13 | 108.9° | 109.5° |
| C | C31 | H14 | 108.9° | 109.5° |
| C31 | O31 | H12 | 109.5° | 114.0° |
| O31 | C31 | H13 | 108.9° | 109.4° |
| O31 | C31 | H14 | 108.9° | 109.5° |
| H3 | C5A | H4 | 109.5° | 109.5° |
| H9 | C2A | H10 | 109.5° | 109.4° |
| H9 | C2A | H11 | 109.4° | 109.5° |
| H10 | C2A | H11 | 109.5° | 109.4° |
| H13 | C31 | H14 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.4° |
| H20 | C1 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2A | C2 | N1 | C3 | 177.7° | 179.7° |
| C2A | C2 | N1 | C6 | 179.8° | 179.9° |
| C2A | C2 | C3 | O3 | 0.6° | 0.3° |
| C2A | C2 | C3 | C4 | 179.0° | 179.8° |
| C2 | C2A | H9 | H10 | 120.0° | 120.0° |
| C2 | C2A | H9 | H11 | 120.0° | 120.0° |
| C2 | C2A | H10 | H11 | 120.0° | 120.1° |
| C2 | N1 | C6 | C5 | 3.6° | 0.0° |
| N1 | C2 | C3 | O3 | 177.2° | 179.9° |
| N1 | C2 | C3 | C4 | 1.2° | 0.5° |
| C2 | N1 | C6 | H5 | 176.4° | 180.0° |
| N1 | C2 | C2A | H9 | 0.0° | 90.1° |
| N1 | C2 | C2A | H10 | 120.0° | 150.0° |
| N1 | C2 | C2A | H11 | 120.0° | 30.0° |
| C6 | N1 | C2 | C3 | 2.6° | 0.3° |
| N1 | C6 | C5 | H5 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 3.3° | 0.1° |
| N1 | C6 | C5 | C5A | 178.6° | 179.7° |
| C2 | C3 | O3 | C4 | 178.3° | 179.5° |
| C2 | C3 | C4 | C5 | 1.1° | 0.5° |
| C2 | C3 | C4 | C4A | 177.0° | 179.5° |
| C2 | C3 | O3 | H8 | 180.0° | 90.5° |
| C3 | C2 | C2A | H9 | 177.7° | 90.3° |
| C3 | C2 | C2A | H10 | 62.3° | 29.7° |
| C3 | C2 | C2A | H11 | 57.7° | 149.7° |
| C6 | C5 | C4 | C3 | 2.1° | 0.2° |
| C6 | C5 | C4 | C5A | 178.1° | 179.8° |
| C6 | C5 | C4 | C4A | 178.5° | 179.8° |
| C6 | C5 | C5A | O4P | 101.4° | 0.3° |
| C6 | C5 | C5A | H3 | 18.6° | 119.7° |
| C6 | C5 | C5A | H4 | 138.6° | 120.2° |
| O3 | C3 | C4 | C5 | 177.3° | 180.0° |
| O3 | C3 | C4 | C4A | 1.3° | 0.1° |
| C3 | C4 | C5 | C4A | 176.3° | 180.0° |
| C3 | C4 | C5 | C5A | 179.8° | 180.0° |
| C3 | C4 | C4A | N | 2.1° | 0.0° |
| C3 | C4 | C4A | H6 | 177.9° | 180.0° |
| C4 | C3 | O3 | H8 | 1.7° | 90.0° |
| C4 | C5 | C5A | O4P | 76.7° | 179.9° |
| C5 | C4 | C4A | N | 173.9° | 180.0° |
| C4 | C5 | C5A | H3 | 163.3° | 60.1° |
| C4 | C5 | C5A | H4 | 43.3° | 60.0° |
| C4 | C5 | C6 | H5 | 176.7° | 180.0° |
| C5 | C4 | C4A | H6 | 6.1° | 0.0° |
| C5A | C5 | C4 | C4A | 3.4° | 0.0° |
| C5 | C5A | O4P | H3 | 120.0° | 120.0° |
| C5 | C5A | O4P | H4 | 120.0° | 120.0° |
| C5 | C5A | O4P | P | 143.3° | 180.0° |
| C5 | C5A | H3 | H4 | 120.0° | 120.1° |
| C5A | C5 | C6 | H5 | 1.4° | 0.2° |
| C4 | C4A | N | H6 | 180.0° | 180.0° |
| C4 | C4A | N | C | 170.5° | 180.0° |
| C5A | O4P | P | O3P | 170.6° | 55.1° |
| C5A | O4P | P | O1P | 53.6° | 175.0° |
| C5A | O4P | P | O2P | 63.5° | 64.9° |
| O4P | C5A | H3 | H4 | 120.0° | 119.9° |
| O4P | P | O3P | O1P | 109.0° | 120.0° |
| O4P | P | O3P | O2P | 120.5° | 120.0° |
| O4P | P | O1P | O2P | 114.7° | 120.0° |
| O4P | P | O1P | H1 | 112.0° | 180.0° |
| O4P | P | O2P | H2 | 119.0° | 60.1° |
| P | O4P | C5A | H3 | 96.7° | 59.9° |
| P | O4P | C5A | H4 | 23.3° | 60.0° |
| O3P | P | O1P | O2P | 133.3° | 120.1° |
| O3P | P | O1P | H1 | 0.0° | 60.0° |
| O3P | P | O2P | H2 | 0.0° | 180.0° |
| O1P | P | O2P | H2 | 131.0° | 59.9° |
| O2P | P | O1P | H1 | 133.2° | 60.0° |
| C4A | N | C | C1 | 153.0° | 60.0° |
| C4A | N | C | C21 | 27.2° | 60.0° |
| C4A | N | C | C31 | 89.9° | 180.0° |
| N | C | C1 | O1 | 36.0° | 55.0° |
| N | C | C21 | O2 | 51.1° | 60.0° |
| N | C | C1 | C21 | 128.2° | 120.0° |
| N | C | C1 | C31 | 116.0° | 120.0° |
| N | C | C21 | C31 | 119.3° | 119.9° |
| N | C | C31 | O31 | 28.5° | 180.0° |
| C | N | C4A | H6 | 9.5° | 0.0° |
| N | C | C31 | H13 | 148.9° | 60.0° |
| N | C | C31 | H14 | 91.9° | 60.0° |
| N | C | C21 | H17 | 171.7° | 180.0° |
| N | C | C21 | H18 | 69.4° | 60.1° |
| N | C | C1 | H20 | 156.0° | 65.0° |
| N | C | C1 | H21 | 84.0° | 175.0° |
| O1 | C1 | C | H20 | 120.0° | 120.0° |
| O1 | C1 | C | H21 | 120.0° | 120.0° |
| O1 | C1 | C | C21 | 164.2° | 175.0° |
| O1 | C1 | C | C31 | 79.9° | 65.0° |
| O1 | C1 | H20 | H21 | 120.0° | 120.0° |
| O2 | C21 | C | C1 | 70.3° | 180.0° |
| O2 | C21 | C | H17 | 120.5° | 120.0° |
| O2 | C21 | C | H18 | 120.5° | 120.1° |
| O2 | C21 | C | C31 | 170.5° | 60.0° |
| O2 | C21 | H17 | H18 | 118.3° | 120.0° |
| C1 | C | C21 | C31 | 119.3° | 120.0° |
| C1 | C | C31 | O31 | 85.1° | 60.0° |
| C1 | C | C31 | H13 | 35.3° | 59.9° |
| C1 | C | C31 | H14 | 154.5° | 180.0° |
| C1 | C | C21 | H17 | 50.3° | 60.0° |
| C1 | C | C21 | H18 | 169.2° | 59.9° |
| C | C1 | H20 | H21 | 120.0° | 120.0° |
| C | C1 | O1 | H22 | 180.0° | 180.0° |
| C21 | C | C31 | O31 | 153.6° | 60.1° |
| C21 | C | C31 | H13 | 86.1° | 180.0° |
| C21 | C | C31 | H14 | 33.2° | 60.0° |
| C | C21 | H17 | H18 | 118.3° | 119.9° |
| C | C21 | O2 | H19 | 180.0° | 180.0° |
| C21 | C | C1 | H20 | 75.8° | 55.0° |
| C21 | C | C1 | H21 | 44.2° | 65.0° |
| C | C31 | O31 | H13 | 120.4° | 120.0° |
| C | C31 | O31 | H14 | 120.4° | 120.0° |
| C | C31 | O31 | H12 | 180.0° | 180.0° |
| C | C31 | H13 | H14 | 118.9° | 120.0° |
| C31 | C | C21 | H17 | 69.0° | 60.0° |
| C31 | C | C21 | H18 | 49.9° | 180.0° |
| C31 | C | C1 | H20 | 40.1° | 175.0° |
| C31 | C | C1 | H21 | 160.1° | 55.0° |
| O31 | C31 | H13 | H14 | 118.9° | 120.0° |
| H9 | C2A | H10 | H11 | 119.9° | 119.9° |
| H12 | O31 | C31 | H13 | 59.6° | 60.0° |
| H12 | O31 | C31 | H14 | 59.7° | 60.0° |
| H17 | C21 | O2 | H19 | 59.5° | 60.0° |
| H18 | C21 | O2 | H19 | 59.4° | 60.0° |
| H20 | C1 | O1 | H22 | 60.0° | 60.1° |
| H21 | C1 | O1 | H22 | 59.9° | 59.9° |
