KIQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C20 | doub | 1.34Å | 1.36Å | |
C4 | C5 | sing | 1.48Å | 1.46Å | |
C4 | C3 | sing | 1.50Å | 1.51Å | |
C5 | N7 | sing | 1.39Å | 1.35Å | |
C5 | O | doub | 1.23Å | 1.22Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C8 | N7 | sing | 1.48Å | 1.48Å | |
C8 | H81 | sing | 1.10Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C15 | C16 | sing | 1.47Å | 1.50Å | |
C15 | N10 | sing | 1.35Å | 1.34Å | Aromatic |
C15 | N14 | doub | 1.32Å | 1.34Å | Aromatic |
C20 | C21 | sing | 1.50Å | 1.52Å | |
C20 | H20 | sing | 1.09Å | 1.08Å | |
C21 | C22 | sing | 1.55Å | 1.53Å | |
C21 | H211 | sing | 1.10Å | 1.10Å | |
C21 | H212 | sing | 1.10Å | 1.10Å | |
C22 | C23 | sing | 1.52Å | 1.48Å | |
C22 | C | sing | 1.55Å | 1.53Å | |
C22 | H22 | sing | 1.10Å | 1.10Å | |
C24 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
C24 | H24 | sing | 1.09Å | 1.08Å | |
F31 | C30 | sing | 1.34Å | 1.33Å | |
C30 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
C30 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
C29 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
C29 | H29 | sing | 1.09Å | 1.08Å | |
C27 | F28 | sing | 1.34Å | 1.35Å | |
C27 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
C25 | F26 | sing | 1.34Å | 1.34Å | |
C | N | sing | 1.47Å | 1.45Å | |
C | C3 | sing | 1.54Å | 1.52Å | |
C | H | sing | 1.10Å | 1.10Å | |
N | HN1 | sing | 0.99Å | 1.00Å | |
N | HN2 | sing | 0.99Å | 1.00Å | |
C3 | H31 | sing | 1.10Å | 1.10Å | |
C3 | H32 | sing | 1.10Å | 1.10Å | |
N7 | C12 | sing | 1.47Å | 1.47Å | |
C12 | C11 | sing | 1.49Å | 1.50Å | |
C12 | H121 | sing | 1.10Å | 1.10Å | |
C12 | H122 | sing | 1.10Å | 1.10Å | |
C11 | N10 | sing | 1.37Å | 1.34Å | Aromatic |
C11 | N13 | doub | 1.32Å | 1.36Å | Aromatic |
N13 | N14 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | F19 | sing | 1.37Å | 1.33Å | |
C16 | F18 | sing | 1.37Å | 1.33Å | |
C16 | F | sing | 1.37Å | 1.32Å | |
N10 | C9 | sing | 1.45Å | 1.47Å | |
C9 | H91 | sing | 1.10Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | C4 | C5 | 121.7° | 117.7° |
C20 | C4 | C3 | 121.6° | 123.9° |
C4 | C20 | C21 | 123.1° | 122.7° |
C4 | C20 | H20 | 118.5° | 120.4° |
C5 | C4 | C3 | 116.8° | 118.4° |
C4 | C5 | N7 | 121.2° | 117.6° |
C4 | C5 | O | 116.7° | 117.8° |
C4 | C3 | C | 110.1° | 112.8° |
C4 | C3 | H31 | 109.3° | 107.9° |
C4 | C3 | H32 | 109.1° | 109.8° |
N7 | C5 | O | 122.1° | 124.6° |
C5 | N7 | C8 | 123.8° | 126.1° |
C5 | N7 | C12 | 119.0° | 118.9° |
C9 | C8 | N7 | 111.9° | 109.8° |
C9 | C8 | H81 | 108.7° | 110.8° |
C9 | C8 | H82 | 108.1° | 110.2° |
C8 | C9 | N10 | 110.9° | 110.4° |
C8 | C9 | H91 | 109.0° | 110.9° |
C8 | C9 | H92 | 108.7° | 111.2° |
N7 | C8 | H81 | 108.7° | 107.0° |
N7 | C8 | H82 | 108.1° | 111.5° |
C8 | N7 | C12 | 117.0° | 114.9° |
H81 | C8 | H82 | 111.4° | 107.5° |
C16 | C15 | N10 | 125.8° | 123.8° |
C16 | C15 | N14 | 119.9° | 127.1° |
C15 | C16 | F19 | 110.0° | 114.3° |
C15 | C16 | F18 | 111.8° | 114.3° |
C15 | C16 | F | 106.2° | 113.4° |
N10 | C15 | N14 | 114.3° | 109.1° |
C15 | N10 | C11 | 104.6° | 106.8° |
C15 | N10 | C9 | 130.6° | 128.9° |
C15 | N14 | N13 | 103.2° | 107.8° |
C21 | C20 | H20 | 118.5° | 116.9° |
C20 | C21 | C22 | 111.3° | 113.8° |
C20 | C21 | H211 | 108.8° | 108.1° |
C20 | C21 | H212 | 108.4° | 109.0° |
C22 | C21 | H211 | 108.9° | 110.3° |
C22 | C21 | H212 | 108.5° | 109.0° |
C21 | C22 | C23 | 110.7° | 110.1° |
C21 | C22 | C | 108.9° | 110.5° |
C21 | C22 | H22 | 110.0° | 108.0° |
H211 | C21 | H212 | 110.9° | 106.5° |
C23 | C22 | C | 112.4° | 114.1° |
C23 | C22 | H22 | 106.4° | 105.5° |
C22 | C23 | C24 | 121.4° | 119.6° |
C22 | C23 | C30 | 119.8° | 119.9° |
C | C22 | H22 | 108.3° | 108.3° |
C22 | C | N | 113.8° | 111.4° |
C22 | C | C3 | 107.6° | 110.6° |
C22 | C | H | 107.7° | 108.9° |
C25 | C24 | C23 | 120.1° | 119.7° |
C25 | C24 | H24 | 120.0° | 119.5° |
C24 | C25 | C27 | 120.8° | 120.0° |
C24 | C25 | F26 | 120.3° | 120.0° |
C23 | C24 | H24 | 119.9° | 120.8° |
C24 | C23 | C30 | 118.8° | 120.5° |
F31 | C30 | C29 | 118.9° | 119.6° |
F31 | C30 | C23 | 119.9° | 120.6° |
C29 | C30 | C23 | 121.1° | 119.7° |
C30 | C29 | C27 | 120.0° | 120.0° |
C30 | C29 | H29 | 120.0° | 120.0° |
C27 | C29 | H29 | 120.0° | 120.0° |
C29 | C27 | F28 | 121.1° | 120.0° |
C29 | C27 | C25 | 119.1° | 120.0° |
F28 | C27 | C25 | 119.8° | 120.0° |
C27 | C25 | F26 | 118.9° | 120.0° |
N | C | C3 | 109.2° | 109.4° |
N | C | H | 106.1° | 107.4° |
C | N | HN1 | 109.5° | 117.8° |
C | N | HN2 | 109.4° | 117.8° |
C3 | C | H | 112.5° | 109.1° |
C | C3 | H31 | 109.3° | 110.2° |
C | C3 | H32 | 109.1° | 109.0° |
HN1 | N | HN2 | 109.5° | 122.9° |
H31 | C3 | H32 | 109.9° | 106.9° |
N7 | C12 | C11 | 110.5° | 110.3° |
N7 | C12 | H121 | 109.1° | 110.6° |
N7 | C12 | H122 | 108.9° | 107.4° |
C11 | C12 | H121 | 109.1° | 110.2° |
C11 | C12 | H122 | 108.9° | 110.1° |
C12 | C11 | N10 | 123.3° | 122.4° |
C12 | C11 | N13 | 126.6° | 128.9° |
H121 | C12 | H122 | 110.3° | 108.2° |
N10 | C11 | N13 | 110.1° | 108.7° |
C11 | N10 | C9 | 124.8° | 124.3° |
C11 | N13 | N14 | 107.7° | 107.6° |
F19 | C16 | F18 | 110.9° | 104.3° |
F19 | C16 | F | 109.5° | 104.8° |
F18 | C16 | F | 108.3° | 104.7° |
N10 | C9 | H91 | 109.0° | 106.5° |
N10 | C9 | H92 | 108.7° | 108.6° |
H91 | C9 | H92 | 110.6° | 109.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | C4 | C5 | C3 | 178.4° | 179.2° |
C20 | C4 | C5 | N7 | 54.7° | 90.0° |
C20 | C4 | C5 | O | 127.2° | 89.5° |
C4 | C20 | C21 | H20 | 180.0° | 179.8° |
C4 | C20 | C21 | C22 | 16.3° | 12.9° |
C4 | C20 | C21 | H211 | 103.7° | 109.9° |
C4 | C20 | C21 | H212 | 135.5° | 134.7° |
C20 | C4 | C3 | C | 25.4° | 15.4° |
C20 | C4 | C3 | H31 | 145.5° | 106.6° |
C20 | C4 | C3 | H32 | 94.3° | 137.2° |
C4 | C5 | N7 | O | 178.0° | 179.5° |
C4 | C5 | N7 | C8 | 5.1° | 4.2° |
C5 | C4 | C20 | C21 | 173.1° | 179.7° |
C5 | C4 | C20 | H20 | 7.0° | 0.6° |
C5 | C4 | C3 | C | 152.9° | 163.8° |
C5 | C4 | C3 | H31 | 32.9° | 74.2° |
C5 | C4 | C3 | H32 | 87.3° | 42.0° |
C4 | C5 | N7 | C12 | 179.6° | 179.5° |
C3 | C4 | C5 | N7 | 126.9° | 89.2° |
C3 | C4 | C5 | O | 51.2° | 91.3° |
C3 | C4 | C20 | C21 | 5.2° | 1.2° |
C3 | C4 | C20 | H20 | 174.8° | 178.6° |
C4 | C3 | C | C22 | 56.1° | 44.6° |
C4 | C3 | C | N | 179.9° | 167.7° |
C4 | C3 | C | H31 | 120.0° | 120.7° |
C4 | C3 | C | H32 | 119.7° | 122.3° |
C4 | C3 | C | H | 62.4° | 75.1° |
C4 | C3 | H31 | H32 | 119.7° | 118.1° |
C5 | N7 | C8 | C9 | 128.6° | 121.2° |
C5 | N7 | C8 | C12 | 175.3° | 176.5° |
C5 | N7 | C8 | H81 | 8.5° | 118.5° |
C5 | N7 | C8 | H82 | 112.5° | 1.3° |
C5 | N7 | C12 | C11 | 145.1° | 139.7° |
C5 | N7 | C12 | H121 | 25.1° | 17.6° |
C5 | N7 | C12 | H122 | 95.3° | 100.3° |
O | C5 | N7 | C8 | 172.8° | 176.4° |
O | C5 | N7 | C12 | 2.4° | 0.0° |
C9 | C8 | N7 | H81 | 120.0° | 120.3° |
C9 | C8 | N7 | H82 | 119.0° | 122.4° |
C9 | C8 | H81 | H82 | 119.0° | 120.4° |
C8 | C9 | N10 | C15 | 165.5° | 162.3° |
C9 | C8 | N7 | C12 | 56.1° | 62.4° |
C8 | C9 | N10 | C11 | 15.2° | 19.5° |
C8 | C9 | N10 | H91 | 120.0° | 120.4° |
C8 | C9 | N10 | H92 | 119.4° | 122.1° |
C8 | C9 | H91 | H92 | 119.4° | 122.9° |
N7 | C8 | H81 | H82 | 119.0° | 119.8° |
C8 | N7 | C12 | C11 | 39.3° | 43.5° |
C8 | N7 | C12 | H121 | 159.3° | 165.7° |
C8 | N7 | C12 | H122 | 80.3° | 76.5° |
N7 | C8 | C9 | N10 | 40.6° | 46.8° |
N7 | C8 | C9 | H91 | 79.4° | 70.9° |
N7 | C8 | C9 | H92 | 160.1° | 167.4° |
H81 | C8 | N7 | C12 | 176.1° | 58.0° |
H81 | C8 | C9 | N10 | 160.7° | 71.2° |
H81 | C8 | C9 | H91 | 40.7° | 171.1° |
H81 | C8 | C9 | H92 | 79.9° | 49.3° |
H82 | C8 | N7 | C12 | 62.9° | 175.2° |
H82 | C8 | C9 | N10 | 78.3° | 170.0° |
H82 | C8 | C9 | H91 | 161.7° | 52.2° |
H82 | C8 | C9 | H92 | 41.1° | 69.5° |
C16 | C15 | N10 | N14 | 179.5° | 179.6° |
C16 | C15 | N10 | C11 | 179.5° | 179.5° |
C16 | C15 | N14 | N13 | 179.6° | 179.6° |
C15 | C16 | F19 | F18 | 124.2° | 125.5° |
C15 | C16 | F19 | F | 116.3° | 124.7° |
C15 | C16 | F18 | F | 116.6° | 124.6° |
C16 | C15 | N10 | C9 | 1.1° | 1.0° |
C15 | N10 | C11 | C12 | 179.6° | 179.0° |
C15 | N10 | C11 | C9 | 179.4° | 178.5° |
C15 | N10 | C11 | N13 | 0.0° | 0.2° |
N10 | C15 | N14 | N13 | 0.1° | 0.1° |
N10 | C15 | C16 | F19 | 82.9° | 179.5° |
N10 | C15 | C16 | F18 | 40.8° | 59.4° |
N10 | C15 | C16 | F | 158.7° | 60.5° |
C15 | N10 | C9 | H91 | 74.4° | 77.3° |
C15 | N10 | C9 | H92 | 46.2° | 40.2° |
N14 | C15 | N10 | C11 | 0.0° | 0.2° |
C15 | N14 | N13 | C11 | 0.1° | 0.1° |
N14 | C15 | C16 | F19 | 97.6° | 0.1° |
N14 | C15 | C16 | F18 | 138.7° | 120.1° |
N14 | C15 | C16 | F | 20.8° | 120.0° |
N14 | C15 | N10 | C9 | 179.4° | 178.6° |
C20 | C21 | C22 | H211 | 120.0° | 121.6° |
C20 | C21 | C22 | H212 | 119.2° | 121.8° |
C20 | C21 | H211 | H212 | 119.2° | 117.0° |
C20 | C21 | C22 | C23 | 171.5° | 169.1° |
C20 | C21 | C22 | C | 47.4° | 42.2° |
C20 | C21 | C22 | H22 | 71.2° | 76.2° |
H20 | C20 | C21 | C22 | 163.7° | 167.4° |
H20 | C20 | C21 | H211 | 76.3° | 69.8° |
H20 | C20 | C21 | H212 | 44.4° | 45.5° |
C22 | C21 | H211 | H212 | 119.3° | 118.1° |
C21 | C22 | C23 | C | 122.1° | 124.9° |
C21 | C22 | C23 | H22 | 119.5° | 116.3° |
C21 | C22 | C | H22 | 119.6° | 118.2° |
C21 | C22 | C23 | C24 | 44.1° | 63.6° |
C21 | C22 | C23 | C30 | 136.1° | 116.3° |
C21 | C22 | C | N | 169.8° | 179.8° |
C21 | C22 | C | C3 | 69.1° | 58.4° |
C21 | C22 | C | H | 52.4° | 61.4° |
H211 | C21 | C22 | C23 | 51.5° | 47.6° |
H211 | C21 | C22 | C | 72.6° | 79.4° |
H211 | C21 | C22 | H22 | 168.8° | 162.3° |
H212 | C21 | C22 | C23 | 69.3° | 69.0° |
H212 | C21 | C22 | C | 166.6° | 164.1° |
H212 | C21 | C22 | H22 | 48.0° | 45.7° |
C23 | C22 | C | H22 | 117.2° | 117.1° |
C22 | C23 | C24 | C25 | 179.9° | 180.0° |
C22 | C23 | C24 | C30 | 179.8° | 179.9° |
C22 | C23 | C24 | H24 | 0.1° | 0.1° |
C22 | C23 | C30 | F31 | 0.4° | 0.0° |
C22 | C23 | C30 | C29 | 179.7° | 179.9° |
C23 | C22 | C | N | 46.7° | 55.0° |
C23 | C22 | C | C3 | 167.8° | 176.9° |
C23 | C22 | C | H | 70.7° | 63.3° |
C | C22 | C23 | C24 | 78.0° | 61.3° |
C | C22 | C23 | C30 | 101.8° | 118.8° |
C22 | C | N | C3 | 120.2° | 122.5° |
C22 | C | N | H | 118.3° | 119.2° |
C22 | C | C3 | H | 118.5° | 119.7° |
C22 | C | N | HN1 | 52.4° | 28.6° |
C22 | C | N | HN2 | 67.6° | 138.0° |
C22 | C | C3 | H31 | 176.1° | 76.1° |
C22 | C | C3 | H32 | 63.6° | 166.9° |
H22 | C22 | C23 | C24 | 163.6° | 180.0° |
H22 | C22 | C23 | C30 | 16.6° | 0.1° |
H22 | C22 | C | N | 70.6° | 62.1° |
H22 | C22 | C | C3 | 50.6° | 59.8° |
H22 | C22 | C | H | 172.1° | 179.6° |
C25 | C24 | C23 | H24 | 180.0° | 179.9° |
C25 | C24 | C23 | C30 | 0.2° | 0.1° |
C24 | C25 | C27 | C29 | 0.4° | 0.0° |
C24 | C25 | C27 | F28 | 179.3° | 180.0° |
C24 | C25 | C27 | F26 | 179.9° | 180.0° |
C24 | C23 | C30 | F31 | 179.3° | 179.9° |
C24 | C23 | C30 | C29 | 0.5° | 0.0° |
C23 | C24 | C25 | C27 | 0.1° | 0.0° |
C23 | C24 | C25 | F26 | 179.8° | 179.9° |
H24 | C24 | C23 | C30 | 179.8° | 180.0° |
H24 | C24 | C25 | C27 | 179.9° | 180.0° |
H24 | C24 | C25 | F26 | 0.2° | 0.0° |
F31 | C30 | C29 | C23 | 179.9° | 180.0° |
F31 | C30 | C29 | C27 | 179.1° | 180.0° |
F31 | C30 | C29 | H29 | 1.0° | 0.0° |
C30 | C29 | C27 | H29 | 180.0° | 180.0° |
C30 | C29 | C27 | F28 | 179.0° | 180.0° |
C30 | C29 | C27 | C25 | 0.7° | 0.0° |
C23 | C30 | C29 | C27 | 0.8° | 0.0° |
C23 | C30 | C29 | H29 | 179.2° | 180.0° |
C29 | C27 | F28 | C25 | 179.7° | 180.0° |
C29 | C27 | C25 | F26 | 179.5° | 180.0° |
H29 | C29 | C27 | F28 | 1.1° | 0.0° |
H29 | C29 | C27 | C25 | 179.3° | 180.0° |
F28 | C27 | C25 | F26 | 0.8° | 0.1° |
N | C | C3 | H | 117.5° | 117.2° |
C | N | HN1 | HN2 | 120.0° | 165.9° |
N | C | C3 | H31 | 59.9° | 47.0° |
N | C | C3 | H32 | 60.4° | 70.0° |
C3 | C | N | HN1 | 172.6° | 94.0° |
C3 | C | N | HN2 | 52.6° | 99.4° |
C | C3 | H31 | H32 | 119.8° | 118.3° |
H | C | N | HN1 | 65.9° | 147.8° |
H | C | N | HN2 | 174.1° | 18.8° |
H | C | C3 | H31 | 57.6° | 164.2° |
H | C | C3 | H32 | 177.9° | 47.2° |
N7 | C12 | C11 | H121 | 120.0° | 122.4° |
N7 | C12 | C11 | H122 | 119.6° | 118.4° |
N7 | C12 | H121 | H122 | 119.6° | 117.4° |
N7 | C12 | C11 | N10 | 11.1° | 13.1° |
N7 | C12 | C11 | N13 | 168.5° | 168.4° |
C11 | C12 | H121 | H122 | 119.6° | 120.4° |
C12 | C11 | N10 | N13 | 179.6° | 178.8° |
C12 | C11 | N13 | N14 | 179.7° | 178.8° |
C12 | C11 | N10 | C9 | 0.2° | 2.5° |
H121 | C12 | C11 | N10 | 131.1° | 135.5° |
H121 | C12 | C11 | N13 | 48.5° | 46.0° |
H122 | C12 | C11 | N10 | 108.5° | 105.2° |
H122 | C12 | C11 | N13 | 71.9° | 73.3° |
N10 | C11 | N13 | N14 | 0.1° | 0.2° |
C11 | N10 | C9 | H91 | 104.8° | 100.9° |
C11 | N10 | C9 | H92 | 134.6° | 141.6° |
N13 | C11 | N10 | C9 | 179.4° | 178.8° |
F19 | C16 | F18 | F | 120.2° | 109.8° |
N10 | C9 | H91 | H92 | 119.4° | 117.1° |