1KX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C01 | C02 | sing | 1.40Å | 1.38Å | Aromatic |
| N01 | C01 | doub | 1.33Å | 1.41Å | Aromatic |
| N01 | C11 | sing | 1.32Å | 1.37Å | Aromatic |
| C02 | C10 | doub | 1.41Å | 1.44Å | Aromatic |
| C02 | N02 | sing | 1.36Å | 1.39Å | Aromatic |
| C03 | N02 | doub | 1.30Å | 1.38Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| N03 | C01 | sing | 1.37Å | 1.40Å | Aromatic |
| N03 | C03 | sing | 1.36Å | 1.35Å | Aromatic |
| C04 | N03 | sing | 1.47Å | 1.47Å | |
| C04 | C09 | sing | 1.55Å | 1.50Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| N04 | C10 | sing | 1.33Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.51Å | |
| C05 | C06 | doub | 1.31Å | 1.49Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| N05 | C11 | sing | 1.39Å | 1.47Å | |
| N05 | HN05 | sing | 0.97Å | 1.00Å | |
| N05 | HN0A | sing | 0.97Å | 1.00Å | |
| C06 | C07 | sing | 1.51Å | 1.49Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | C08 | sing | 1.53Å | 1.49Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| O | C08 | sing | 1.43Å | 1.38Å | |
| C09 | C07 | sing | 1.55Å | 1.53Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H09A | sing | 1.09Å | 1.10Å | |
| C10 | N | sing | 1.38Å | 1.47Å | |
| C11 | N04 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | C | sing | 1.53Å | 1.49Å | |
| C12 | N | sing | 1.46Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | C | sing | 1.53Å | 1.49Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| O | H16 | sing | 0.97Å | 0.95Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H | C | HA | 109.5° | 115.6° |
| H | C | C12 | 120.0° | 117.5° |
| H | C | C13 | 120.0° | 117.5° |
| HA | C | C12 | 120.0° | 117.5° |
| HA | C | C13 | 120.0° | 117.5° |
| HN | N | C10 | 107.2° | 120.0° |
| HN | N | C12 | 107.2° | 120.0° |
| C02 | C01 | N01 | 119.8° | 119.2° |
| C01 | C02 | C10 | 118.0° | 118.3° |
| C01 | C02 | N02 | 106.9° | 107.2° |
| C02 | C01 | N03 | 107.7° | 106.0° |
| C01 | N01 | C11 | 121.2° | 120.6° |
| N01 | C01 | N03 | 132.5° | 134.8° |
| N01 | C11 | N05 | 119.3° | 118.9° |
| N01 | C11 | N04 | 120.3° | 122.3° |
| C10 | C02 | N02 | 135.0° | 134.6° |
| C02 | C10 | N04 | 119.7° | 118.6° |
| C02 | C10 | N | 122.1° | 120.7° |
| C02 | N02 | C03 | 108.5° | 109.4° |
| N02 | C03 | H03 | 125.8° | 124.9° |
| N02 | C03 | N03 | 108.4° | 110.0° |
| H03 | C03 | N03 | 125.8° | 125.1° |
| C01 | N03 | C03 | 108.5° | 107.5° |
| C01 | N03 | C04 | 123.5° | 126.3° |
| C03 | N03 | C04 | 128.0° | 126.2° |
| N03 | C04 | C09 | 111.9° | 110.4° |
| N03 | C04 | H04 | 108.7° | 110.3° |
| N03 | C04 | C05 | 112.5° | 110.4° |
| C09 | C04 | H04 | 108.3° | 110.4° |
| C09 | C04 | C05 | 107.1° | 104.7° |
| C04 | C09 | C07 | 106.7° | 101.4° |
| C04 | C09 | H09 | 110.2° | 111.1° |
| C04 | C09 | H09A | 110.2° | 111.0° |
| H04 | C04 | C05 | 108.2° | 110.5° |
| N04 | C10 | N | 118.2° | 120.7° |
| C10 | N04 | C11 | 120.9° | 121.1° |
| C04 | C05 | C06 | 107.3° | 111.1° |
| C04 | C05 | H05 | 126.3° | 124.4° |
| C06 | C05 | H05 | 126.3° | 124.5° |
| C05 | C06 | C07 | 107.1° | 111.1° |
| C05 | C06 | H06 | 126.5° | 124.4° |
| C11 | N05 | HN05 | 109.5° | 120.0° |
| C11 | N05 | HN0A | 109.4° | 120.0° |
| N05 | C11 | N04 | 120.5° | 118.9° |
| HN05 | N05 | HN0A | 109.5° | 120.0° |
| C07 | C06 | H06 | 126.4° | 124.5° |
| C06 | C07 | C08 | 109.4° | 110.4° |
| C06 | C07 | H07 | 109.3° | 110.4° |
| C06 | C07 | C09 | 105.3° | 104.7° |
| C08 | C07 | H07 | 109.2° | 110.3° |
| C07 | C08 | O | 118.6° | 109.4° |
| C08 | C07 | C09 | 114.8° | 110.4° |
| C07 | C08 | H08 | 107.1° | 109.5° |
| C07 | C08 | H18 | 107.1° | 109.5° |
| H07 | C07 | C09 | 108.7° | 110.5° |
| C08 | O | H16 | 109.5° | 114.0° |
| O | C08 | H08 | 107.2° | 109.5° |
| O | C08 | H18 | 107.2° | 109.4° |
| C07 | C09 | H09 | 110.2° | 111.1° |
| C07 | C09 | H09A | 110.2° | 111.0° |
| H09 | C09 | H09A | 109.4° | 110.9° |
| C10 | N | C12 | 118.3° | 120.0° |
| C | C12 | N | 114.2° | 117.5° |
| C | C12 | C13 | 60.0° | 60.0° |
| C | C12 | H12 | 118.6° | 117.5° |
| C12 | C | C13 | 60.1° | 60.0° |
| N | C12 | C13 | 111.3° | 117.5° |
| N | C12 | H12 | 119.9° | 115.5° |
| C13 | C12 | H12 | 118.5° | 117.6° |
| C12 | C13 | C | 59.9° | 60.0° |
| C12 | C13 | H13 | 120.0° | 117.5° |
| C12 | C13 | H13A | 120.0° | 117.5° |
| C | C13 | H13 | 120.0° | 117.5° |
| C | C13 | H13A | 120.0° | 117.6° |
| H13 | C13 | H13A | 109.5° | 115.5° |
| H08 | C08 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H | C | HA | C12 | 144.7° | 145.7° |
| H | C | HA | C13 | 144.7° | 145.7° |
| H | C | C12 | C13 | 109.5° | 107.5° |
| H | C | C12 | N | 149.0° | 145.0° |
| H | C | C12 | H12 | 1.2° | 0.1° |
| H | C | C13 | H13 | 141.1° | 0.0° |
| H | C | C13 | H13A | 0.0° | 145.0° |
| HA | C | C12 | C13 | 109.5° | 107.5° |
| HA | C | C12 | N | 8.0° | 0.0° |
| HA | C | C12 | H12 | 142.2° | 144.9° |
| HA | C | C13 | H13 | 0.0° | 145.0° |
| HA | C | C13 | H13A | 141.1° | 0.0° |
| HN | N | C10 | C02 | 69.2° | 0.1° |
| HN | N | C10 | N04 | 110.5° | 180.0° |
| HN | N | C10 | C12 | 121.2° | 180.0° |
| HN | N | C12 | C | 10.6° | 25.0° |
| HN | N | C12 | C13 | 55.0° | 43.6° |
| HN | N | C12 | H12 | 160.3° | 170.6° |
| C02 | C01 | N01 | N03 | 179.9° | 179.8° |
| C02 | C01 | N01 | C11 | 0.4° | 0.0° |
| C01 | C02 | C10 | N02 | 179.3° | 179.9° |
| C01 | C02 | N02 | C03 | 0.0° | 0.1° |
| C02 | C01 | N03 | C03 | 0.1° | 0.3° |
| C02 | C01 | N03 | C04 | 179.2° | 180.0° |
| C01 | C02 | C10 | N04 | 0.1° | 0.1° |
| C01 | C02 | C10 | N | 179.8° | 180.0° |
| N01 | C01 | C02 | C10 | 0.5° | 0.1° |
| N01 | C01 | C02 | N02 | 180.0° | 180.0° |
| N01 | C01 | N03 | C03 | 179.9° | 179.9° |
| N01 | C01 | N03 | C04 | 0.8° | 0.2° |
| C01 | N01 | C11 | N05 | 180.0° | 180.0° |
| C01 | N01 | C11 | N04 | 0.1° | 0.1° |
| C11 | N01 | C01 | N03 | 179.5° | 179.7° |
| N01 | C11 | N04 | C10 | 0.6° | 0.1° |
| N01 | C11 | N05 | N04 | 179.8° | 179.9° |
| N01 | C11 | N05 | HN05 | 0.0° | 0.0° |
| N01 | C11 | N05 | HN0A | 120.0° | 180.0° |
| C10 | C02 | N02 | C03 | 179.4° | 180.0° |
| C10 | C02 | C01 | N03 | 179.4° | 179.8° |
| C02 | C10 | N04 | N | 179.8° | 179.9° |
| C02 | C10 | N04 | C11 | 0.5° | 0.1° |
| C02 | C10 | N | C12 | 169.5° | 180.0° |
| C02 | N02 | C03 | H03 | 179.9° | 180.0° |
| N02 | C02 | C01 | N03 | 0.1° | 0.2° |
| C02 | N02 | C03 | N03 | 0.1° | 0.3° |
| N02 | C02 | C10 | N04 | 179.4° | 180.0° |
| N02 | C02 | C10 | N | 0.8° | 0.1° |
| N02 | C03 | H03 | N03 | 180.0° | 179.7° |
| N02 | C03 | N03 | C01 | 0.1° | 0.4° |
| N02 | C03 | N03 | C04 | 179.2° | 180.0° |
| H03 | C03 | N03 | C01 | 179.9° | 179.9° |
| H03 | C03 | N03 | C04 | 0.8° | 0.2° |
| C01 | N03 | C03 | C04 | 179.0° | 179.7° |
| C01 | N03 | C04 | C09 | 75.2° | 120.0° |
| C01 | N03 | C04 | H04 | 44.3° | 2.3° |
| C01 | N03 | C04 | C05 | 164.2° | 124.8° |
| C03 | N03 | C04 | C09 | 103.7° | 60.4° |
| C03 | N03 | C04 | H04 | 136.8° | 177.3° |
| C03 | N03 | C04 | C05 | 16.9° | 54.9° |
| N03 | C04 | C09 | H04 | 119.8° | 122.3° |
| N03 | C04 | C09 | C05 | 123.8° | 118.8° |
| N03 | C04 | H04 | C05 | 122.5° | 122.3° |
| N03 | C04 | C05 | C06 | 128.4° | 135.3° |
| N03 | C04 | C05 | H05 | 51.6° | 44.8° |
| N03 | C04 | C09 | C07 | 112.9° | 143.5° |
| N03 | C04 | C09 | H09 | 6.7° | 25.3° |
| N03 | C04 | C09 | H09A | 127.5° | 98.5° |
| C09 | C04 | H04 | C05 | 115.7° | 115.4° |
| C09 | C04 | C05 | C06 | 5.0° | 16.5° |
| C09 | C04 | C05 | H05 | 174.9° | 163.6° |
| C04 | C09 | C07 | C06 | 22.7° | 24.7° |
| C04 | C09 | C07 | C08 | 97.7° | 143.5° |
| C04 | C09 | C07 | H07 | 139.7° | 94.2° |
| C04 | C09 | C07 | H09 | 119.6° | 118.1° |
| C04 | C09 | C07 | H09A | 119.6° | 118.0° |
| C04 | C09 | H09 | H09A | 121.3° | 123.9° |
| H04 | C04 | C05 | C06 | 111.5° | 102.4° |
| H04 | C04 | C05 | H05 | 68.5° | 77.5° |
| H04 | C04 | C09 | C07 | 127.3° | 94.2° |
| H04 | C04 | C09 | H09 | 113.1° | 147.6° |
| H04 | C04 | C09 | H09A | 7.7° | 23.8° |
| C10 | N04 | C11 | N05 | 179.5° | 180.0° |
| N04 | C10 | N | C12 | 10.7° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 19.5° | 0.0° |
| C04 | C05 | C06 | H06 | 160.5° | 180.0° |
| C05 | C04 | C09 | C07 | 10.9° | 24.7° |
| C05 | C04 | C09 | H09 | 130.4° | 93.4° |
| C05 | C04 | C09 | H09A | 108.7° | 142.7° |
| C05 | C06 | C07 | H06 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 97.9° | 135.2° |
| C05 | C06 | C07 | H07 | 142.6° | 102.5° |
| C05 | C06 | C07 | C09 | 26.0° | 16.5° |
| H05 | C05 | C06 | C07 | 160.5° | 179.9° |
| H05 | C05 | C06 | H06 | 19.6° | 0.0° |
| C11 | N05 | HN05 | HN0A | 120.0° | 180.0° |
| HN05 | N05 | C11 | N04 | 179.8° | 179.9° |
| HN0A | N05 | C11 | N04 | 60.2° | 0.1° |
| C06 | C07 | C08 | H07 | 119.6° | 122.3° |
| C06 | C07 | C08 | C09 | 118.1° | 115.3° |
| C06 | C07 | H07 | C09 | 114.5° | 115.4° |
| C06 | C07 | C08 | O | 56.5° | 66.5° |
| C06 | C07 | C09 | H09 | 142.3° | 93.4° |
| C06 | C07 | C09 | H09A | 96.9° | 142.7° |
| C06 | C07 | C08 | H08 | 177.8° | 173.5° |
| C06 | C07 | C08 | H18 | 64.8° | 53.5° |
| H06 | C06 | C07 | C08 | 82.1° | 44.8° |
| H06 | C06 | C07 | H07 | 37.4° | 77.5° |
| H06 | C06 | C07 | C09 | 154.0° | 163.5° |
| C08 | C07 | H07 | C09 | 125.9° | 122.4° |
| C07 | C08 | O | H08 | 121.3° | 120.0° |
| C07 | C08 | O | H18 | 121.3° | 120.0° |
| C08 | C07 | C09 | H09 | 21.9° | 25.3° |
| C08 | C07 | C09 | H09A | 142.7° | 98.5° |
| C07 | C08 | O | H16 | 180.0° | 180.0° |
| C07 | C08 | H08 | H18 | 115.8° | 120.1° |
| H07 | C07 | C08 | O | 176.0° | 55.8° |
| H07 | C07 | C09 | H09 | 100.7° | 147.7° |
| H07 | C07 | C09 | H09A | 20.1° | 23.8° |
| H07 | C07 | C08 | H08 | 62.7° | 64.2° |
| H07 | C07 | C08 | H18 | 54.7° | 175.8° |
| O | C08 | C07 | C09 | 61.6° | 178.3° |
| O | C08 | H08 | H18 | 115.9° | 120.0° |
| C07 | C09 | H09 | H09A | 121.3° | 124.0° |
| C09 | C07 | C08 | H08 | 59.7° | 58.3° |
| C09 | C07 | C08 | H18 | 177.1° | 61.8° |
| N | C10 | N04 | C11 | 179.3° | 180.0° |
| C10 | N | C12 | C | 110.7° | 155.0° |
| C10 | N | C12 | C13 | 176.3° | 136.5° |
| C10 | N | C12 | H12 | 39.1° | 9.4° |
| C | C12 | N | C13 | 65.6° | 68.6° |
| C | C12 | N | H12 | 149.8° | 145.6° |
| C | C12 | C13 | H12 | 108.4° | 107.4° |
| C | C12 | C13 | H13 | 109.4° | 107.5° |
| C | C12 | C13 | H13A | 109.4° | 107.6° |
| N | C12 | C13 | H12 | 145.2° | 145.1° |
| N | C12 | C13 | H13 | 3.0° | 145.0° |
| N | C12 | C13 | H13A | 144.2° | 0.1° |
| C12 | C13 | H13 | H13A | 144.8° | 145.6° |
| H12 | C12 | C13 | H13 | 142.2° | 0.1° |
| H12 | C12 | C13 | H13A | 1.1° | 145.0° |
| C | C13 | H13 | H13A | 144.8° | 145.7° |
| H16 | O | C08 | H08 | 58.7° | 60.0° |
| H16 | O | C08 | H18 | 58.7° | 60.0° |
