IK0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C9 | sing | 1.42Å | 1.37Å | Aromatic |
C1 | C2 | doub | 1.39Å | 1.35Å | Aromatic |
C1 | C5 | sing | 1.48Å | 1.48Å | |
C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
C3 | N4 | doub | 1.31Å | 1.30Å | Aromatic |
C3 | C16 | sing | 1.51Å | 1.43Å | |
N4 | N10 | sing | 1.40Å | 1.39Å | Aromatic |
C5 | O6 | doub | 1.22Å | 1.22Å | |
C5 | N7 | sing | 1.35Å | 1.31Å | |
N7 | C8 | sing | 1.46Å | 1.45Å | |
C9 | N10 | sing | 1.37Å | 1.39Å | Aromatic |
C9 | N13 | doub | 1.32Å | 1.33Å | Aromatic |
N10 | C11 | sing | 1.37Å | 1.37Å | Aromatic |
C11 | C12 | doub | 1.35Å | 1.35Å | Aromatic |
C11 | C15 | sing | 1.51Å | 1.52Å | |
C12 | N13 | sing | 1.34Å | 1.33Å | Aromatic |
C12 | C14 | sing | 1.51Å | 1.48Å | |
C16 | C17 | sing | 1.53Å | 1.51Å | |
C17 | C18 | sing | 1.51Å | 1.48Å | |
C18 | N19 | sing | 1.34Å | 1.37Å | Aromatic |
C18 | N22 | doub | 1.31Å | 1.27Å | Aromatic |
N19 | N20 | sing | 1.40Å | 1.39Å | Aromatic |
N19 | C23 | sing | 1.46Å | 1.44Å | |
N20 | C21 | doub | 1.31Å | 1.28Å | Aromatic |
C21 | N22 | sing | 1.34Å | 1.32Å | Aromatic |
C21 | N24 | sing | 1.40Å | 1.38Å | |
N24 | C25 | sing | 1.49Å | 1.45Å | |
N24 | C28 | sing | 1.49Å | 1.39Å | |
C25 | C26 | sing | 1.54Å | 1.48Å | |
C26 | C27 | sing | 1.54Å | 1.51Å | |
C27 | C28 | sing | 1.54Å | 1.51Å | |
C15 | H38 | sing | 1.09Å | 1.10Å | |
C15 | H37 | sing | 1.09Å | 1.10Å | |
C15 | H39 | sing | 1.09Å | 1.10Å | |
C16 | H40 | sing | 1.09Å | 1.10Å | |
C16 | H41 | sing | 1.09Å | 1.10Å | |
C17 | H43 | sing | 1.09Å | 1.10Å | |
C17 | H42 | sing | 1.09Å | 1.10Å | |
C23 | H45 | sing | 1.09Å | 1.10Å | |
C23 | H44 | sing | 1.09Å | 1.10Å | |
C23 | H46 | sing | 1.09Å | 1.10Å | |
C25 | H48 | sing | 1.09Å | 1.10Å | |
C25 | H47 | sing | 1.09Å | 1.10Å | |
C26 | H50 | sing | 1.09Å | 1.10Å | |
C26 | H49 | sing | 1.09Å | 1.10Å | |
C27 | H52 | sing | 1.09Å | 1.10Å | |
C27 | H51 | sing | 1.09Å | 1.10Å | |
C28 | H53 | sing | 1.09Å | 1.10Å | |
C28 | H54 | sing | 1.09Å | 1.10Å | |
C2 | H29 | sing | 1.08Å | 1.08Å | |
N7 | H30 | sing | 0.97Å | 1.00Å | |
C8 | H32 | sing | 1.09Å | 1.10Å | |
C8 | H33 | sing | 1.09Å | 1.10Å | |
C8 | H31 | sing | 1.09Å | 1.10Å | |
C14 | H35 | sing | 1.09Å | 1.10Å | |
C14 | H34 | sing | 1.09Å | 1.10Å | |
C14 | H36 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C1 | C2 | 117.2° | 118.7° |
C9 | C1 | C5 | 120.9° | 120.6° |
C1 | C9 | N10 | 119.1° | 119.0° |
C1 | C9 | N13 | 130.3° | 132.9° |
C2 | C1 | C5 | 121.8° | 120.7° |
C1 | C2 | C3 | 122.1° | 119.8° |
C1 | C2 | H29 | 119.0° | 120.1° |
C1 | C5 | O6 | 120.2° | 120.0° |
C1 | C5 | N7 | 118.7° | 120.0° |
C2 | C3 | N4 | 122.0° | 121.2° |
C2 | C3 | C16 | 112.3° | 119.4° |
C3 | C2 | H29 | 119.0° | 120.1° |
N4 | C3 | C16 | 125.7° | 119.4° |
C3 | N4 | N10 | 116.4° | 121.1° |
C3 | C16 | C17 | 117.4° | 109.5° |
C3 | C16 | H40 | 107.5° | 109.5° |
C3 | C16 | H41 | 107.4° | 109.5° |
N4 | N10 | C9 | 123.0° | 120.1° |
N4 | N10 | C11 | 132.0° | 132.9° |
O6 | C5 | N7 | 121.0° | 120.0° |
C5 | N7 | C8 | 120.1° | 120.0° |
C5 | N7 | H30 | 119.9° | 120.1° |
C8 | N7 | H30 | 120.0° | 119.9° |
N7 | C8 | H32 | 109.5° | 109.5° |
N7 | C8 | H33 | 109.5° | 109.5° |
N7 | C8 | H31 | 109.4° | 109.5° |
N10 | C9 | N13 | 110.6° | 108.1° |
C9 | N10 | C11 | 105.0° | 107.0° |
C9 | N13 | C12 | 106.1° | 109.1° |
N10 | C11 | C12 | 106.8° | 107.2° |
N10 | C11 | C15 | 123.2° | 126.4° |
C12 | C11 | C15 | 129.7° | 126.4° |
C11 | C12 | N13 | 111.3° | 108.6° |
C11 | C12 | C14 | 125.3° | 125.7° |
C11 | C15 | H38 | 109.5° | 109.5° |
C11 | C15 | H37 | 109.5° | 109.5° |
C11 | C15 | H39 | 109.5° | 109.5° |
N13 | C12 | C14 | 123.3° | 125.7° |
C12 | C14 | H35 | 109.5° | 109.5° |
C12 | C14 | H34 | 109.5° | 109.5° |
C12 | C14 | H36 | 109.5° | 109.5° |
C16 | C17 | C18 | 112.0° | 109.5° |
C17 | C16 | H40 | 107.4° | 109.5° |
C17 | C16 | H41 | 107.4° | 109.5° |
C16 | C17 | H43 | 108.8° | 109.4° |
C16 | C17 | H42 | 108.8° | 109.4° |
C17 | C18 | N19 | 131.6° | 125.9° |
C17 | C18 | N22 | 119.4° | 125.9° |
C18 | C17 | H43 | 108.8° | 109.5° |
C18 | C17 | H42 | 108.8° | 109.5° |
N19 | C18 | N22 | 108.8° | 108.2° |
C18 | N19 | N20 | 105.1° | 106.5° |
C18 | N19 | C23 | 123.7° | 126.7° |
C18 | N22 | C21 | 108.6° | 109.7° |
N20 | N19 | C23 | 131.1° | 126.8° |
N19 | N20 | C21 | 106.0° | 106.7° |
N19 | C23 | H45 | 109.5° | 109.5° |
N19 | C23 | H44 | 109.5° | 109.4° |
N19 | C23 | H46 | 109.5° | 109.4° |
N20 | C21 | N22 | 111.3° | 108.8° |
N20 | C21 | N24 | 121.7° | 125.6° |
N22 | C21 | N24 | 125.8° | 125.6° |
C21 | N24 | C25 | 113.1° | 111.0° |
C21 | N24 | C28 | 125.1° | 111.0° |
C25 | N24 | C28 | 109.2° | 104.2° |
N24 | C25 | C26 | 103.6° | 104.6° |
N24 | C25 | H48 | 110.9° | 110.5° |
N24 | C25 | H47 | 110.9° | 110.5° |
N24 | C28 | C27 | 107.9° | 104.6° |
N24 | C28 | H53 | 109.9° | 110.4° |
N24 | C28 | H54 | 109.9° | 110.5° |
C25 | C26 | C27 | 105.0° | 105.1° |
C26 | C25 | H48 | 110.9° | 110.4° |
C26 | C25 | H47 | 110.9° | 110.4° |
C25 | C26 | H50 | 110.6° | 110.3° |
C25 | C26 | H49 | 110.6° | 110.3° |
C26 | C27 | C28 | 103.8° | 105.1° |
C27 | C26 | H50 | 110.6° | 110.3° |
C27 | C26 | H49 | 110.6° | 110.4° |
C26 | C27 | H52 | 110.9° | 110.3° |
C26 | C27 | H51 | 110.9° | 110.3° |
C28 | C27 | H52 | 110.9° | 110.4° |
C28 | C27 | H51 | 110.9° | 110.3° |
C27 | C28 | H53 | 109.9° | 110.4° |
C27 | C28 | H54 | 109.9° | 110.4° |
H38 | C15 | H37 | 109.5° | 109.4° |
H38 | C15 | H39 | 109.5° | 109.4° |
H37 | C15 | H39 | 109.5° | 109.5° |
H40 | C16 | H41 | 109.5° | 109.5° |
H43 | C17 | H42 | 109.5° | 109.5° |
H45 | C23 | H44 | 109.4° | 109.5° |
H45 | C23 | H46 | 109.5° | 109.4° |
H44 | C23 | H46 | 109.5° | 109.5° |
H48 | C25 | H47 | 109.5° | 110.4° |
H50 | C26 | H49 | 109.5° | 110.4° |
H52 | C27 | H51 | 109.4° | 110.4° |
H53 | C28 | H54 | 109.5° | 110.4° |
H32 | C8 | H33 | 109.5° | 109.4° |
H32 | C8 | H31 | 109.5° | 109.5° |
H33 | C8 | H31 | 109.5° | 109.4° |
H35 | C14 | H34 | 109.5° | 109.4° |
H35 | C14 | H36 | 109.4° | 109.5° |
H34 | C14 | H36 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C1 | C2 | C5 | 178.0° | 180.0° |
C9 | C1 | C2 | C3 | 2.5° | 0.0° |
C1 | C9 | N10 | N4 | 3.2° | 0.1° |
C9 | C1 | C5 | O6 | 178.2° | 180.0° |
C9 | C1 | C5 | N7 | 0.7° | 0.1° |
C1 | C9 | N10 | N13 | 178.3° | 179.7° |
C1 | C9 | N10 | C11 | 175.5° | 180.0° |
C1 | C9 | N13 | C12 | 177.9° | 179.9° |
C9 | C1 | C2 | H29 | 177.5° | 180.0° |
C1 | C2 | C3 | H29 | 180.0° | 180.0° |
C1 | C2 | C3 | N4 | 2.0° | 0.0° |
C1 | C2 | C3 | C16 | 178.3° | 180.0° |
C2 | C1 | C5 | O6 | 3.8° | 0.0° |
C2 | C1 | C5 | N7 | 178.6° | 179.9° |
C2 | C1 | C9 | N10 | 0.0° | 0.0° |
C2 | C1 | C9 | N13 | 178.0° | 179.6° |
C5 | C1 | C2 | C3 | 179.5° | 180.0° |
C1 | C5 | O6 | N7 | 177.5° | 179.9° |
C1 | C5 | N7 | C8 | 177.0° | 180.0° |
C5 | C1 | C9 | N10 | 178.0° | 179.9° |
C5 | C1 | C9 | N13 | 0.1° | 0.3° |
C5 | C1 | C2 | H29 | 0.5° | 0.0° |
C1 | C5 | N7 | H30 | 3.0° | 0.1° |
C2 | C3 | N4 | C16 | 179.6° | 180.0° |
C2 | C3 | N4 | N10 | 1.1° | 0.0° |
C2 | C3 | C16 | C17 | 106.2° | 180.0° |
C2 | C3 | C16 | H40 | 132.6° | 60.0° |
C2 | C3 | C16 | H41 | 15.0° | 60.0° |
C3 | N4 | N10 | C9 | 3.7° | 0.0° |
C3 | N4 | N10 | C11 | 174.6° | 179.9° |
N4 | C3 | C16 | C17 | 73.5° | 0.0° |
N4 | C3 | C16 | H40 | 47.7° | 120.0° |
N4 | C3 | C16 | H41 | 165.4° | 120.1° |
N4 | C3 | C2 | H29 | 178.0° | 180.0° |
C16 | C3 | N4 | N10 | 178.6° | 180.0° |
C3 | C16 | C17 | H40 | 121.2° | 120.0° |
C3 | C16 | C17 | H41 | 121.1° | 120.0° |
C3 | C16 | C17 | C18 | 167.1° | 180.0° |
C3 | C16 | H40 | H41 | 116.4° | 120.0° |
C3 | C16 | C17 | H43 | 46.7° | 60.0° |
C3 | C16 | C17 | H42 | 72.5° | 60.0° |
C16 | C3 | C2 | H29 | 1.7° | 0.0° |
N4 | N10 | C9 | C11 | 178.7° | 179.9° |
N4 | N10 | C9 | N13 | 178.5° | 179.7° |
N4 | N10 | C11 | C12 | 177.1° | 180.0° |
N4 | N10 | C11 | C15 | 3.6° | 0.2° |
O6 | C5 | N7 | C8 | 0.5° | 0.1° |
O6 | C5 | N7 | H30 | 179.5° | 180.0° |
C5 | N7 | C8 | H30 | 180.0° | 179.9° |
C5 | N7 | C8 | H32 | 180.0° | 59.9° |
C5 | N7 | C8 | H33 | 60.0° | 60.1° |
C5 | N7 | C8 | H31 | 60.0° | 180.0° |
N7 | C8 | H32 | H33 | 120.0° | 120.0° |
N7 | C8 | H32 | H31 | 120.0° | 120.1° |
N7 | C8 | H33 | H31 | 120.0° | 120.0° |
C9 | N10 | C11 | C12 | 4.3° | 0.1° |
C9 | N10 | C11 | C15 | 177.9° | 179.7° |
N10 | C9 | N13 | C12 | 0.1° | 0.5° |
N13 | C9 | N10 | C11 | 2.8° | 0.3° |
C9 | N13 | C12 | C11 | 2.8° | 0.4° |
C9 | N13 | C12 | C14 | 179.3° | 179.6° |
N10 | C11 | C12 | C15 | 173.0° | 179.8° |
N10 | C11 | C12 | N13 | 4.6° | 0.2° |
N10 | C11 | C12 | C14 | 178.9° | 179.8° |
N10 | C11 | C15 | H38 | 93.6° | 89.8° |
N10 | C11 | C15 | H37 | 146.4° | 30.2° |
N10 | C11 | C15 | H39 | 26.5° | 150.2° |
C11 | C12 | N13 | C14 | 176.6° | 180.0° |
C12 | C11 | C15 | H38 | 94.5° | 90.0° |
C12 | C11 | C15 | H37 | 25.6° | 150.0° |
C12 | C11 | C15 | H39 | 145.5° | 30.0° |
C11 | C12 | C14 | H35 | 176.0° | 90.1° |
C11 | C12 | C14 | H34 | 64.0° | 150.0° |
C11 | C12 | C14 | H36 | 56.1° | 30.0° |
C15 | C11 | C12 | N13 | 177.6° | 180.0° |
C15 | C11 | C12 | C14 | 5.9° | 0.0° |
C11 | C15 | H38 | H37 | 120.0° | 120.0° |
C11 | C15 | H38 | H39 | 120.0° | 120.0° |
C11 | C15 | H37 | H39 | 120.0° | 120.0° |
N13 | C12 | C14 | H35 | 0.0° | 90.0° |
N13 | C12 | C14 | H34 | 120.0° | 30.0° |
N13 | C12 | C14 | H36 | 120.0° | 150.0° |
C12 | C14 | H35 | H34 | 120.0° | 120.0° |
C12 | C14 | H35 | H36 | 120.0° | 120.0° |
C12 | C14 | H34 | H36 | 120.0° | 120.0° |
C16 | C17 | C18 | H43 | 120.4° | 120.0° |
C16 | C17 | C18 | H42 | 120.4° | 120.0° |
C16 | C17 | C18 | N19 | 111.0° | 90.0° |
C16 | C17 | C18 | N22 | 74.6° | 90.3° |
C17 | C16 | H40 | H41 | 116.4° | 120.0° |
C16 | C17 | H43 | H42 | 118.8° | 119.9° |
C17 | C18 | N19 | N22 | 174.9° | 179.8° |
C17 | C18 | N19 | N20 | 177.0° | 180.0° |
C17 | C18 | N19 | C23 | 1.4° | 0.1° |
C17 | C18 | N22 | C21 | 175.5° | 179.8° |
C18 | C17 | C16 | H40 | 71.7° | 60.0° |
C18 | C17 | C16 | H41 | 46.0° | 60.0° |
C18 | C17 | H43 | H42 | 118.8° | 120.1° |
C18 | N19 | N20 | C23 | 178.2° | 179.9° |
C18 | N19 | N20 | C21 | 3.6° | 0.0° |
N19 | C18 | N22 | C21 | 0.1° | 0.4° |
N19 | C18 | C17 | H43 | 9.3° | 30.0° |
N19 | C18 | C17 | H42 | 128.6° | 150.0° |
C18 | N19 | C23 | H45 | 177.9° | 89.9° |
C18 | N19 | C23 | H44 | 62.1° | 150.0° |
C18 | N19 | C23 | H46 | 57.9° | 30.0° |
N22 | C18 | N19 | N20 | 2.1° | 0.2° |
N22 | C18 | N19 | C23 | 176.2° | 179.7° |
C18 | N22 | C21 | N20 | 2.6° | 0.4° |
C18 | N22 | C21 | N24 | 170.2° | 180.0° |
N22 | C18 | C17 | H43 | 165.1° | 149.7° |
N22 | C18 | C17 | H42 | 45.8° | 29.7° |
N19 | N20 | C21 | N22 | 3.8° | 0.3° |
N19 | N20 | C21 | N24 | 172.0° | 179.9° |
N20 | N19 | C23 | H45 | 0.0° | 90.0° |
N20 | N19 | C23 | H44 | 120.0° | 30.1° |
N20 | N19 | C23 | H46 | 120.0° | 150.1° |
C23 | N19 | N20 | C21 | 174.6° | 179.9° |
N19 | C23 | H45 | H44 | 120.0° | 120.0° |
N19 | C23 | H45 | H46 | 120.0° | 120.0° |
N19 | C23 | H44 | H46 | 120.0° | 120.0° |
N20 | C21 | N22 | N24 | 167.6° | 179.6° |
N20 | C21 | N24 | C25 | 21.6° | 0.4° |
N20 | C21 | N24 | C28 | 159.0° | 115.0° |
N22 | C21 | N24 | C25 | 172.0° | 180.0° |
N22 | C21 | N24 | C28 | 34.6° | 64.6° |
C21 | N24 | C25 | C28 | 144.1° | 119.5° |
C21 | N24 | C25 | C26 | 176.0° | 159.0° |
C21 | N24 | C28 | C27 | 158.4° | 159.1° |
C21 | N24 | C25 | H48 | 64.9° | 40.2° |
C21 | N24 | C25 | H47 | 57.0° | 82.2° |
C21 | N24 | C28 | H53 | 38.6° | 82.2° |
C21 | N24 | C28 | H54 | 81.9° | 40.2° |
N24 | C25 | C26 | H48 | 119.1° | 118.8° |
N24 | C25 | C26 | H47 | 119.0° | 118.8° |
N24 | C25 | C26 | C27 | 30.9° | 23.8° |
C25 | N24 | C28 | C27 | 19.7° | 39.6° |
N24 | C25 | H48 | H47 | 122.7° | 122.5° |
N24 | C25 | C26 | H50 | 88.4° | 95.0° |
N24 | C25 | C26 | H49 | 150.2° | 142.8° |
C25 | N24 | C28 | H53 | 100.1° | 158.3° |
C25 | N24 | C28 | H54 | 139.4° | 79.3° |
C28 | N24 | C25 | C26 | 32.0° | 39.5° |
N24 | C28 | C27 | C26 | 0.4° | 23.9° |
N24 | C28 | C27 | H53 | 119.8° | 118.7° |
N24 | C28 | C27 | H54 | 119.7° | 118.9° |
C28 | N24 | C25 | H48 | 151.0° | 79.3° |
C28 | N24 | C25 | H47 | 87.0° | 158.3° |
N24 | C28 | C27 | H52 | 119.5° | 95.0° |
N24 | C28 | C27 | H51 | 118.7° | 142.8° |
N24 | C28 | H53 | H54 | 120.7° | 122.5° |
C25 | C26 | C27 | H50 | 119.3° | 118.9° |
C25 | C26 | C27 | H49 | 119.3° | 118.9° |
C25 | C26 | C27 | C28 | 19.5° | 0.1° |
C26 | C25 | H48 | H47 | 122.7° | 122.4° |
C25 | C26 | H50 | H49 | 122.1° | 122.1° |
C25 | C26 | C27 | H52 | 138.6° | 118.9° |
C25 | C26 | C27 | H51 | 99.6° | 118.9° |
C26 | C27 | C28 | H52 | 119.1° | 118.9° |
C26 | C27 | C28 | H51 | 119.1° | 118.8° |
C27 | C26 | C25 | H48 | 149.9° | 95.0° |
C27 | C26 | C25 | H47 | 88.1° | 142.7° |
C27 | C26 | H50 | H49 | 122.0° | 122.2° |
C26 | C27 | H52 | H51 | 122.6° | 122.2° |
C26 | C27 | C28 | H53 | 120.2° | 142.6° |
C26 | C27 | C28 | H54 | 119.3° | 95.0° |
C28 | C27 | C26 | H50 | 99.8° | 118.9° |
C28 | C27 | C26 | H49 | 138.8° | 118.9° |
C28 | C27 | H52 | H51 | 122.6° | 122.2° |
C27 | C28 | H53 | H54 | 120.7° | 122.4° |
H38 | C15 | H37 | H39 | 120.0° | 119.9° |
H40 | C16 | C17 | H43 | 167.9° | 60.0° |
H40 | C16 | C17 | H42 | 48.6° | 180.0° |
H41 | C16 | C17 | H43 | 74.4° | 180.0° |
H41 | C16 | C17 | H42 | 166.3° | 60.0° |
H45 | C23 | H44 | H46 | 120.0° | 120.0° |
H48 | C25 | C26 | H50 | 30.6° | 146.2° |
H48 | C25 | C26 | H49 | 90.8° | 24.0° |
H47 | C25 | C26 | H50 | 152.6° | 23.8° |
H47 | C25 | C26 | H49 | 31.1° | 98.3° |
H50 | C26 | C27 | H52 | 19.3° | 0.1° |
H50 | C26 | C27 | H51 | 141.1° | 122.3° |
H49 | C26 | C27 | H52 | 102.1° | 122.2° |
H49 | C26 | C27 | H51 | 19.6° | 0.0° |
H52 | C27 | C28 | H53 | 120.7° | 23.7° |
H52 | C27 | C28 | H54 | 0.2° | 146.1° |
H51 | C27 | C28 | H53 | 1.1° | 98.5° |
H51 | C27 | C28 | H54 | 121.6° | 23.8° |
H30 | N7 | C8 | H32 | 0.0° | 119.9° |
H30 | N7 | C8 | H33 | 120.0° | 120.1° |
H30 | N7 | C8 | H31 | 120.0° | 0.1° |
H32 | C8 | H33 | H31 | 120.0° | 119.9° |
H35 | C14 | H34 | H36 | 120.0° | 120.0° |