9K1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C15 | sing | 1.53Å | 1.56Å | |
| C12 | N11 | sing | 1.46Å | 1.47Å | |
| N5 | C4 | sing | 1.34Å | 1.44Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.28Å | Aromatic |
| C15 | C22 | sing | 1.51Å | 1.53Å | |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | N24 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| N11 | C6 | sing | 1.39Å | 1.31Å | |
| C6 | C1 | sing | 1.42Å | 1.47Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| N24 | C25 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.32Å | Aromatic |
| C1 | N2 | sing | 1.37Å | 1.31Å | Aromatic |
| C1 | N7 | doub | 1.32Å | 1.26Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C9 | sing | 1.37Å | 1.33Å | Aromatic |
| N7 | C8 | sing | 1.33Å | 1.44Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.52Å | |
| C20 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C21 | sing | 1.51Å | 1.54Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H38 | sing | 1.08Å | 1.08Å | |
| C17 | H39 | sing | 1.08Å | 1.08Å | |
| C19 | H40 | sing | 1.08Å | 1.08Å | |
| C20 | H41 | sing | 1.08Å | 1.08Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C21 | H44 | sing | 1.09Å | 1.10Å | |
| C21 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.08Å | 1.08Å | |
| C25 | H46 | sing | 1.08Å | 1.08Å | |
| C26 | H47 | sing | 1.08Å | 1.08Å | |
| C27 | H48 | sing | 1.08Å | 1.08Å | |
| C4 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H30 | sing | 1.08Å | 1.08Å | |
| N11 | H31 | sing | 0.97Å | 1.00Å | |
| O14 | H35 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C13 | C12 | 108.7° | 109.5° |
| O14 | C13 | H33 | 109.7° | 109.4° |
| O14 | C13 | H34 | 109.7° | 109.5° |
| C13 | O14 | H35 | 109.5° | 114.0° |
| C13 | C12 | C15 | 112.8° | 109.5° |
| C13 | C12 | N11 | 105.5° | 109.5° |
| C13 | C12 | H32 | 108.3° | 109.5° |
| C12 | C13 | H33 | 109.7° | 109.5° |
| C12 | C13 | H34 | 109.7° | 109.5° |
| C15 | C12 | N11 | 112.8° | 109.5° |
| C12 | C15 | C22 | 109.5° | 109.5° |
| C15 | C12 | H32 | 108.2° | 109.5° |
| C12 | C15 | H37 | 109.5° | 109.5° |
| C12 | C15 | H36 | 109.4° | 109.4° |
| C12 | N11 | C6 | 123.5° | 120.0° |
| N11 | C12 | H32 | 109.2° | 109.4° |
| C12 | N11 | H31 | 105.9° | 120.0° |
| C4 | N5 | C6 | 123.0° | 121.3° |
| N5 | C4 | C3 | 118.6° | 121.3° |
| N5 | C4 | H29 | 120.7° | 119.3° |
| N5 | C6 | N11 | 124.0° | 120.2° |
| N5 | C6 | C1 | 115.0° | 119.5° |
| C15 | C22 | C23 | 121.1° | 120.4° |
| C15 | C22 | C27 | 120.3° | 120.4° |
| C22 | C15 | H37 | 109.5° | 109.5° |
| C22 | C15 | H36 | 109.5° | 109.5° |
| C22 | C23 | N24 | 120.8° | 120.8° |
| C23 | C22 | C27 | 118.6° | 119.1° |
| C22 | C23 | H45 | 119.6° | 119.6° |
| C23 | N24 | C25 | 121.1° | 121.7° |
| N24 | C23 | H45 | 119.6° | 119.6° |
| C4 | C3 | N2 | 119.3° | 119.9° |
| C4 | C3 | H28 | 120.4° | 120.1° |
| C3 | C4 | H29 | 120.7° | 119.4° |
| N11 | C6 | C1 | 119.5° | 120.3° |
| C6 | N11 | H31 | 105.8° | 119.9° |
| C6 | C1 | N2 | 120.9° | 118.7° |
| C6 | C1 | N7 | 128.2° | 132.9° |
| C22 | C27 | C26 | 119.8° | 118.5° |
| C22 | C27 | H48 | 120.1° | 120.8° |
| N24 | C25 | C26 | 120.8° | 120.8° |
| N24 | C25 | H46 | 119.6° | 119.6° |
| C3 | N2 | C1 | 123.2° | 119.3° |
| C3 | N2 | C9 | 128.8° | 133.6° |
| N2 | C3 | H28 | 120.3° | 120.0° |
| N2 | C1 | N7 | 110.9° | 108.5° |
| C1 | N2 | C9 | 108.0° | 107.1° |
| C1 | N7 | C8 | 109.3° | 109.6° |
| C27 | C26 | C25 | 118.9° | 119.1° |
| C27 | C26 | H47 | 120.5° | 120.4° |
| C26 | C27 | H48 | 120.1° | 120.8° |
| C26 | C25 | H46 | 119.6° | 119.6° |
| C25 | C26 | H47 | 120.6° | 120.4° |
| N2 | C9 | C8 | 110.2° | 106.6° |
| N2 | C9 | C10 | 127.6° | 126.7° |
| N7 | C8 | C9 | 101.7° | 108.2° |
| N7 | C8 | H30 | 129.2° | 125.9° |
| C8 | C9 | C10 | 122.2° | 126.7° |
| C9 | C8 | H30 | 129.2° | 125.8° |
| C9 | C10 | C20 | 121.4° | 120.1° |
| C9 | C10 | C16 | 119.2° | 120.2° |
| C10 | C20 | C19 | 120.3° | 119.8° |
| C20 | C10 | C16 | 118.6° | 119.7° |
| C10 | C20 | H41 | 119.9° | 120.1° |
| C20 | C19 | C18 | 120.7° | 120.1° |
| C20 | C19 | H40 | 119.7° | 119.9° |
| C19 | C20 | H41 | 119.8° | 120.1° |
| C10 | C16 | C17 | 121.1° | 119.9° |
| C10 | C16 | H38 | 119.4° | 120.0° |
| C19 | C18 | C17 | 119.0° | 120.4° |
| C19 | C18 | C21 | 120.7° | 119.8° |
| C18 | C19 | H40 | 119.6° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.1° |
| C17 | C16 | H38 | 119.5° | 120.1° |
| C16 | C17 | H39 | 119.9° | 119.9° |
| C17 | C18 | C21 | 120.2° | 119.8° |
| C18 | C17 | H39 | 119.9° | 119.9° |
| C18 | C21 | H42 | 109.5° | 109.5° |
| C18 | C21 | H44 | 109.5° | 109.5° |
| C18 | C21 | H43 | 109.5° | 109.5° |
| H33 | C13 | H34 | 109.5° | 109.5° |
| H37 | C15 | H36 | 109.5° | 109.5° |
| H42 | C21 | H44 | 109.4° | 109.4° |
| H42 | C21 | H43 | 109.5° | 109.5° |
| H44 | C21 | H43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C13 | C12 | H33 | 119.9° | 119.9° |
| O14 | C13 | C12 | H34 | 119.9° | 120.0° |
| O14 | C13 | C12 | C15 | 167.3° | 55.0° |
| O14 | C13 | C12 | N11 | 69.2° | 65.0° |
| O14 | C13 | C12 | H32 | 47.6° | 175.1° |
| O14 | C13 | H33 | H34 | 120.4° | 120.0° |
| C13 | C12 | C15 | N11 | 119.4° | 120.0° |
| C13 | C12 | C15 | H32 | 119.7° | 120.0° |
| C13 | C12 | N11 | H32 | 116.1° | 120.0° |
| C13 | C12 | C15 | C22 | 174.5° | 175.0° |
| C13 | C12 | N11 | C6 | 134.3° | 85.0° |
| C12 | C13 | H33 | H34 | 120.4° | 120.1° |
| C13 | C12 | C15 | H37 | 54.4° | 65.0° |
| C13 | C12 | C15 | H36 | 65.5° | 55.0° |
| C13 | C12 | N11 | H31 | 12.3° | 95.0° |
| C12 | C13 | O14 | H35 | 180.0° | 180.0° |
| C15 | C12 | N11 | H32 | 120.3° | 120.0° |
| C12 | C15 | C22 | H37 | 120.0° | 120.0° |
| C12 | C15 | C22 | H36 | 120.0° | 120.0° |
| C12 | C15 | C22 | C23 | 93.6° | 89.7° |
| C15 | C12 | N11 | C6 | 102.2° | 155.0° |
| C12 | C15 | C22 | C27 | 85.9° | 90.0° |
| C15 | C12 | C13 | H33 | 72.8° | 174.9° |
| C15 | C12 | C13 | H34 | 47.4° | 65.0° |
| C12 | C15 | H37 | H36 | 120.0° | 119.9° |
| C15 | C12 | N11 | H31 | 135.9° | 25.0° |
| C12 | N11 | C6 | N5 | 1.2° | 0.0° |
| N11 | C12 | C15 | C22 | 55.1° | 65.0° |
| C12 | N11 | C6 | H31 | 121.9° | 180.0° |
| C12 | N11 | C6 | C1 | 164.2° | 180.0° |
| N11 | C12 | C13 | H33 | 50.7° | 54.9° |
| N11 | C12 | C13 | H34 | 171.0° | 175.0° |
| N11 | C12 | C15 | H37 | 64.9° | 55.0° |
| N11 | C12 | C15 | H36 | 175.1° | 175.0° |
| N5 | C4 | C3 | H29 | 180.0° | 179.5° |
| C4 | N5 | C6 | N11 | 168.1° | 179.4° |
| C4 | N5 | C6 | C1 | 2.0° | 0.5° |
| N5 | C4 | C3 | N2 | 1.0° | 0.5° |
| N5 | C4 | C3 | H28 | 179.0° | 179.4° |
| C6 | N5 | C4 | C3 | 2.4° | 0.8° |
| N5 | C6 | N11 | C1 | 165.4° | 180.0° |
| N5 | C6 | C1 | N2 | 0.6° | 0.0° |
| N5 | C6 | C1 | N7 | 179.7° | 179.7° |
| C6 | N5 | C4 | H29 | 177.6° | 179.7° |
| N5 | C6 | N11 | H31 | 120.7° | 180.0° |
| C15 | C22 | C23 | C27 | 179.5° | 179.7° |
| C15 | C22 | C23 | N24 | 178.7° | 180.0° |
| C15 | C22 | C27 | C26 | 179.3° | 180.0° |
| C22 | C15 | C12 | H32 | 65.8° | 55.0° |
| C22 | C15 | H37 | H36 | 120.0° | 120.1° |
| C15 | C22 | C23 | H45 | 1.3° | 0.0° |
| C15 | C22 | C27 | H48 | 0.7° | 0.0° |
| C22 | C23 | N24 | H45 | 180.0° | 180.0° |
| C22 | C23 | N24 | C25 | 1.0° | 0.0° |
| C23 | C22 | C27 | C26 | 0.2° | 0.3° |
| C23 | C22 | C15 | H37 | 146.3° | 150.3° |
| C23 | C22 | C15 | H36 | 26.3° | 30.2° |
| C23 | C22 | C27 | H48 | 179.8° | 179.7° |
| N24 | C23 | C22 | C27 | 0.8° | 0.3° |
| C23 | N24 | C25 | C26 | 0.5° | 0.2° |
| C23 | N24 | C25 | H46 | 179.6° | 180.0° |
| C4 | C3 | N2 | H28 | 180.0° | 180.0° |
| C4 | C3 | N2 | C1 | 0.5° | 0.0° |
| C4 | C3 | N2 | C9 | 179.7° | 180.0° |
| N11 | C6 | C1 | N2 | 167.3° | 180.0° |
| N11 | C6 | C1 | N7 | 13.6° | 0.3° |
| C6 | N11 | C12 | H32 | 18.1° | 35.0° |
| C6 | C1 | N2 | C3 | 0.7° | 0.2° |
| C6 | C1 | N2 | N7 | 179.3° | 179.8° |
| C6 | C1 | N2 | C9 | 179.4° | 179.8° |
| C6 | C1 | N7 | C8 | 180.0° | 179.7° |
| C1 | C6 | N11 | H31 | 73.8° | 0.0° |
| C22 | C27 | C26 | H48 | 180.0° | 180.0° |
| C22 | C27 | C26 | C25 | 0.2° | 0.0° |
| C27 | C22 | C15 | H37 | 34.2° | 30.0° |
| C27 | C22 | C15 | H36 | 154.1° | 150.1° |
| C27 | C22 | C23 | H45 | 179.1° | 179.7° |
| C22 | C27 | C26 | H47 | 179.8° | 179.9° |
| N24 | C25 | C26 | C27 | 0.1° | 0.2° |
| N24 | C25 | C26 | H46 | 180.0° | 179.7° |
| C25 | N24 | C23 | H45 | 179.0° | 180.0° |
| N24 | C25 | C26 | H47 | 179.9° | 179.8° |
| C3 | N2 | C1 | C9 | 179.9° | 180.0° |
| C3 | N2 | C1 | N7 | 178.5° | 180.0° |
| C3 | N2 | C9 | C8 | 178.5° | 180.0° |
| C3 | N2 | C9 | C10 | 1.2° | 0.1° |
| N2 | C3 | C4 | H29 | 179.0° | 180.0° |
| N2 | C1 | N7 | C8 | 0.7° | 0.0° |
| C1 | N2 | C9 | C8 | 1.4° | 0.0° |
| C1 | N2 | C9 | C10 | 179.0° | 179.9° |
| C1 | N2 | C3 | H28 | 179.5° | 180.0° |
| N7 | C1 | N2 | C9 | 1.3° | 0.0° |
| C1 | N7 | C8 | C9 | 0.1° | 0.0° |
| C1 | N7 | C8 | H30 | 179.9° | 179.9° |
| C27 | C26 | C25 | H47 | 180.0° | 180.0° |
| C27 | C26 | C25 | H46 | 179.9° | 180.0° |
| C25 | C26 | C27 | H48 | 179.8° | 180.0° |
| N2 | C9 | C8 | N7 | 0.9° | 0.0° |
| N2 | C9 | C8 | C10 | 179.7° | 179.9° |
| N2 | C9 | C10 | C20 | 53.4° | 158.8° |
| N2 | C9 | C10 | C16 | 137.0° | 21.7° |
| C9 | N2 | C3 | H28 | 0.3° | 0.1° |
| N2 | C9 | C8 | H30 | 179.1° | 179.9° |
| N7 | C8 | C9 | H30 | 180.0° | 179.9° |
| N7 | C8 | C9 | C10 | 179.5° | 179.9° |
| C8 | C9 | C10 | C20 | 126.2° | 21.3° |
| C8 | C9 | C10 | C16 | 43.4° | 158.2° |
| C9 | C10 | C20 | C16 | 169.6° | 179.5° |
| C9 | C10 | C20 | C19 | 169.8° | 180.0° |
| C9 | C10 | C16 | C17 | 169.4° | 179.9° |
| C9 | C10 | C16 | H38 | 10.6° | 0.3° |
| C9 | C10 | C20 | H41 | 10.1° | 0.5° |
| C10 | C9 | C8 | H30 | 0.5° | 0.1° |
| C10 | C20 | C19 | H41 | 180.0° | 179.5° |
| C10 | C20 | C19 | C18 | 1.1° | 0.2° |
| C20 | C10 | C16 | C17 | 0.5° | 0.6° |
| C20 | C10 | C16 | H38 | 179.5° | 179.8° |
| C10 | C20 | C19 | H40 | 178.9° | 179.7° |
| C19 | C20 | C10 | C16 | 0.2° | 0.5° |
| C20 | C19 | C18 | H40 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 1.2° | 0.0° |
| C20 | C19 | C18 | C21 | 176.8° | 180.0° |
| C10 | C16 | C17 | H38 | 180.0° | 179.6° |
| C10 | C16 | C17 | C18 | 0.3° | 0.3° |
| C10 | C16 | C17 | H39 | 179.7° | 179.7° |
| C16 | C10 | C20 | H41 | 179.8° | 179.9° |
| C19 | C18 | C17 | C16 | 0.6° | 0.0° |
| C19 | C18 | C17 | C21 | 178.0° | 179.9° |
| C19 | C18 | C17 | H39 | 179.4° | 180.0° |
| C18 | C19 | C20 | H41 | 178.9° | 179.8° |
| C19 | C18 | C21 | H42 | 89.0° | 90.0° |
| C19 | C18 | C21 | H44 | 151.0° | 29.9° |
| C19 | C18 | C21 | H43 | 31.0° | 150.0° |
| C16 | C17 | C18 | H39 | 180.0° | 179.9° |
| C16 | C17 | C18 | C21 | 177.5° | 179.9° |
| C18 | C17 | C16 | H38 | 179.7° | 180.0° |
| C17 | C18 | C19 | H40 | 178.8° | 180.0° |
| C17 | C18 | C21 | H42 | 89.0° | 90.0° |
| C17 | C18 | C21 | H44 | 31.0° | 150.0° |
| C17 | C18 | C21 | H43 | 151.0° | 30.0° |
| C21 | C18 | C17 | H39 | 2.5° | 0.0° |
| C21 | C18 | C19 | H40 | 3.2° | 0.1° |
| C18 | C21 | H42 | H44 | 120.0° | 120.0° |
| C18 | C21 | H42 | H43 | 120.0° | 120.1° |
| C18 | C21 | H44 | H43 | 120.0° | 120.1° |
| H28 | C3 | C4 | H29 | 1.0° | 0.1° |
| H32 | C12 | C13 | H33 | 167.5° | 65.0° |
| H32 | C12 | C13 | H34 | 72.2° | 55.1° |
| H32 | C12 | C15 | H37 | 174.2° | 175.0° |
| H32 | C12 | C15 | H36 | 54.2° | 65.0° |
| H32 | C12 | N11 | H31 | 103.8° | 145.0° |
| H33 | C13 | O14 | H35 | 60.2° | 60.0° |
| H34 | C13 | O14 | H35 | 60.1° | 60.0° |
| H38 | C16 | C17 | H39 | 0.3° | 0.1° |
| H40 | C19 | C20 | H41 | 1.1° | 0.2° |
| H42 | C21 | H44 | H43 | 120.0° | 119.9° |
| H46 | C25 | C26 | H47 | 0.1° | 0.1° |
| H47 | C26 | C27 | H48 | 0.2° | 0.1° |
