AEX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | C17 | sing | 1.53Å | 1.52Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C16 | C15 | sing | 1.53Å | 1.54Å | |
C15 | N14 | sing | 1.47Å | 1.45Å | |
N14 | C12 | sing | 1.39Å | 1.41Å | |
C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
C12 | N11 | sing | 1.33Å | 1.38Å | Aromatic |
C13 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
N11 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
C07 | C05 | sing | 1.47Å | 1.45Å | Aromatic |
C07 | C08 | doub | 1.41Å | 1.42Å | Aromatic |
C10 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
C06 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
C05 | C04 | sing | 1.40Å | 1.43Å | Aromatic |
C08 | N09 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
C04 | N09 | sing | 1.38Å | 1.39Å | Aromatic |
C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.08Å | 1.08Å | |
C02 | H021 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
N09 | H091 | sing | 0.97Å | 1.00Å | |
N14 | H141 | sing | 0.97Å | 1.00Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H183 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C17 | C16 | 112.9° | 109.4° |
C18 | C17 | H172 | 108.6° | 109.5° |
C18 | C17 | H171 | 108.6° | 109.5° |
C17 | C18 | H181 | 109.5° | 109.4° |
C17 | C18 | H183 | 109.4° | 109.5° |
C17 | C18 | H182 | 109.5° | 109.5° |
C17 | C16 | C15 | 112.9° | 109.4° |
C16 | C17 | H172 | 108.6° | 109.5° |
C16 | C17 | H171 | 108.6° | 109.5° |
C17 | C16 | H162 | 108.6° | 109.5° |
C17 | C16 | H161 | 108.6° | 109.5° |
C16 | C15 | N14 | 113.7° | 109.4° |
C16 | C15 | H151 | 108.4° | 109.5° |
C16 | C15 | H152 | 108.4° | 109.5° |
C15 | C16 | H162 | 108.6° | 109.5° |
C15 | C16 | H161 | 108.6° | 109.5° |
C15 | N14 | C12 | 126.0° | 120.0° |
N14 | C15 | H151 | 108.4° | 109.5° |
N14 | C15 | H152 | 108.4° | 109.4° |
C15 | N14 | H141 | 105.2° | 120.0° |
N14 | C12 | C13 | 119.6° | 119.6° |
N14 | C12 | N11 | 116.8° | 119.5° |
C12 | N14 | H141 | 105.2° | 120.0° |
C13 | C12 | N11 | 123.7° | 120.9° |
C12 | C13 | C07 | 117.9° | 118.7° |
C12 | C13 | H131 | 121.0° | 120.7° |
C12 | N11 | C10 | 117.7° | 122.3° |
C13 | C07 | C05 | 135.6° | 134.6° |
C13 | C07 | C08 | 118.1° | 118.8° |
C07 | C13 | H131 | 121.1° | 120.6° |
N11 | C10 | C08 | 122.3° | 120.7° |
N11 | C10 | H101 | 118.8° | 119.6° |
C05 | C07 | C08 | 106.3° | 106.6° |
C07 | C05 | C06 | 135.3° | 133.6° |
C07 | C05 | C04 | 106.4° | 106.5° |
C07 | C08 | C10 | 120.3° | 118.6° |
C07 | C08 | N09 | 109.7° | 108.2° |
C10 | C08 | N09 | 130.0° | 133.2° |
C08 | C10 | H101 | 118.8° | 119.7° |
C05 | C06 | C01 | 118.9° | 119.9° |
C06 | C05 | C04 | 118.3° | 119.9° |
C05 | C06 | H061 | 120.6° | 120.1° |
C06 | C01 | C02 | 121.9° | 120.2° |
C06 | C01 | H011 | 119.1° | 119.9° |
C01 | C06 | H061 | 120.5° | 120.0° |
C05 | C04 | N09 | 109.6° | 108.4° |
C05 | C04 | C03 | 122.6° | 119.4° |
C08 | N09 | C04 | 108.0° | 110.3° |
C08 | N09 | H091 | 126.0° | 124.9° |
C01 | C02 | C03 | 121.1° | 120.6° |
C02 | C01 | H011 | 119.0° | 119.8° |
C01 | C02 | H021 | 119.4° | 119.7° |
N09 | C04 | C03 | 127.7° | 132.2° |
C04 | N09 | H091 | 126.0° | 124.8° |
C04 | C03 | C02 | 117.1° | 120.0° |
C04 | C03 | H031 | 121.4° | 120.0° |
C03 | C02 | H021 | 119.5° | 119.7° |
C02 | C03 | H031 | 121.4° | 120.0° |
H151 | C15 | H152 | 109.5° | 109.5° |
H172 | C17 | H171 | 109.5° | 109.5° |
H162 | C16 | H161 | 109.4° | 109.5° |
H181 | C18 | H183 | 109.5° | 109.5° |
H181 | C18 | H182 | 109.5° | 109.5° |
H183 | C18 | H182 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C17 | C16 | H172 | 120.5° | 120.0° |
C18 | C17 | C16 | H171 | 120.5° | 120.0° |
C18 | C17 | C16 | C15 | 163.8° | NaN° |
C18 | C17 | H172 | H171 | 118.4° | 120.0° |
C18 | C17 | C16 | H162 | 43.3° | 60.0° |
C18 | C17 | C16 | H161 | 75.7° | 60.0° |
C17 | C18 | H181 | H183 | 120.0° | 120.0° |
C17 | C18 | H181 | H182 | 120.0° | 120.0° |
C17 | C18 | H183 | H182 | 120.0° | 120.0° |
C17 | C16 | C15 | H162 | 120.5° | 120.0° |
C17 | C16 | C15 | H161 | 120.5° | 120.0° |
C17 | C16 | C15 | N14 | 72.6° | 180.0° |
C17 | C16 | C15 | H151 | 48.0° | 60.0° |
C17 | C16 | C15 | H152 | 166.8° | 60.0° |
C16 | C17 | H172 | H171 | 118.4° | 120.0° |
C17 | C16 | H162 | H161 | 118.4° | 120.0° |
C16 | C17 | C18 | H181 | 180.0° | 180.0° |
C16 | C17 | C18 | H183 | 60.0° | 60.0° |
C16 | C17 | C18 | H182 | 60.0° | 60.0° |
C16 | C15 | N14 | H151 | 120.6° | 120.0° |
C16 | C15 | N14 | H152 | 120.6° | 119.9° |
C16 | C15 | N14 | C12 | 161.0° | 180.0° |
C16 | C15 | H151 | H152 | 118.0° | 120.0° |
C15 | C16 | C17 | H172 | 75.7° | 60.0° |
C15 | C16 | C17 | H171 | 43.3° | 60.0° |
C16 | C15 | N14 | H141 | 38.8° | 0.1° |
C15 | C16 | H162 | H161 | 118.4° | 120.0° |
C15 | N14 | C12 | H141 | 122.2° | 179.9° |
C15 | N14 | C12 | C13 | 6.5° | 0.0° |
C15 | N14 | C12 | N11 | 173.6° | 179.8° |
N14 | C15 | H151 | H152 | 118.1° | 120.0° |
N14 | C15 | C16 | H162 | 166.9° | 60.0° |
N14 | C15 | C16 | H161 | 47.9° | 60.0° |
N14 | C12 | C13 | N11 | 179.9° | 179.8° |
N14 | C12 | C13 | C07 | 180.0° | 180.0° |
N14 | C12 | N11 | C10 | 179.8° | 179.8° |
N14 | C12 | C13 | H131 | 0.0° | 0.5° |
C12 | N14 | C15 | H151 | 78.4° | 60.0° |
C12 | N14 | C15 | H152 | 40.4° | 60.0° |
C12 | C13 | C07 | H131 | 180.0° | 179.5° |
C13 | C12 | N11 | C10 | 0.2° | 0.0° |
C12 | C13 | C07 | C05 | 180.0° | 179.8° |
C12 | C13 | C07 | C08 | 0.1° | 0.4° |
C13 | C12 | N14 | H141 | 115.7° | 179.9° |
N11 | C12 | C13 | C07 | 0.1° | 0.2° |
C12 | N11 | C10 | C08 | 0.4° | 0.0° |
C12 | N11 | C10 | H101 | 179.6° | 179.7° |
N11 | C12 | C13 | H131 | 179.9° | 179.7° |
N11 | C12 | N14 | H141 | 64.2° | 0.3° |
C13 | C07 | C05 | C08 | 179.9° | 179.4° |
C13 | C07 | C08 | C10 | 0.1° | 0.5° |
C13 | C07 | C05 | C06 | 0.0° | 0.6° |
C13 | C07 | C05 | C04 | 179.9° | 179.4° |
C13 | C07 | C08 | N09 | 179.9° | 179.5° |
N11 | C10 | C08 | C07 | 0.4° | 0.3° |
N11 | C10 | C08 | H101 | 180.0° | 179.7° |
N11 | C10 | C08 | N09 | 179.7° | 179.7° |
C05 | C07 | C08 | C10 | 179.8° | 180.0° |
C07 | C05 | C06 | C04 | 180.0° | 179.9° |
C07 | C05 | C06 | C01 | 180.0° | 180.0° |
C05 | C07 | C08 | N09 | 0.1° | 0.0° |
C07 | C05 | C04 | N09 | 0.0° | 0.0° |
C07 | C05 | C04 | C03 | 180.0° | 180.0° |
C05 | C07 | C13 | H131 | 0.0° | 0.7° |
C07 | C05 | C06 | H061 | 0.1° | 0.0° |
C07 | C08 | C10 | N09 | 180.0° | 179.9° |
C08 | C07 | C05 | C06 | 179.9° | 179.9° |
C08 | C07 | C05 | C04 | 0.1° | 0.0° |
C07 | C08 | N09 | C04 | 0.1° | 0.1° |
C07 | C08 | C10 | H101 | 179.6° | 180.0° |
C08 | C07 | C13 | H131 | 179.9° | 180.0° |
C07 | C08 | N09 | H091 | 179.9° | 180.0° |
C10 | C08 | N09 | C04 | 179.8° | 180.0° |
C10 | C08 | N09 | H091 | 0.2° | 0.1° |
C05 | C06 | C01 | H061 | 180.0° | 180.0° |
C05 | C06 | C01 | C02 | 0.0° | 0.0° |
C06 | C05 | C04 | N09 | 180.0° | 180.0° |
C06 | C05 | C04 | C03 | 0.1° | 0.1° |
C05 | C06 | C01 | H011 | 180.0° | 180.0° |
C01 | C06 | C05 | C04 | 0.0° | 0.1° |
C06 | C01 | C02 | H011 | 180.0° | 179.9° |
C06 | C01 | C02 | C03 | 0.0° | 0.0° |
C06 | C01 | C02 | H021 | 180.0° | 179.9° |
C05 | C04 | N09 | C08 | 0.0° | 0.1° |
C05 | C04 | N09 | C03 | 179.9° | 180.0° |
C05 | C04 | C03 | C02 | 0.1° | 0.1° |
C05 | C04 | C03 | H031 | 179.9° | 180.0° |
C04 | C05 | C06 | H061 | 180.0° | 180.0° |
C05 | C04 | N09 | H091 | 180.0° | 180.0° |
C08 | N09 | C04 | H091 | 180.0° | 179.9° |
C08 | N09 | C04 | C03 | 179.9° | 180.0° |
N09 | C08 | C10 | H101 | 0.3° | 0.0° |
C01 | C02 | C03 | C04 | 0.0° | 0.0° |
C01 | C02 | C03 | H021 | 180.0° | 180.0° |
C01 | C02 | C03 | H031 | 180.0° | 180.0° |
C02 | C01 | C06 | H061 | 179.9° | 180.0° |
N09 | C04 | C03 | C02 | 180.0° | 180.0° |
N09 | C04 | C03 | H031 | 0.0° | 0.0° |
C04 | C03 | C02 | H031 | 180.0° | 180.0° |
C04 | C03 | C02 | H021 | 180.0° | 179.9° |
C03 | C04 | N09 | H091 | 0.1° | 0.0° |
C03 | C02 | C01 | H011 | 180.0° | 180.0° |
H151 | C15 | N14 | H141 | 159.4° | 119.9° |
H151 | C15 | C16 | H162 | 72.5° | 180.0° |
H151 | C15 | C16 | H161 | 168.5° | 60.0° |
H152 | C15 | N14 | H141 | 81.8° | 120.0° |
H152 | C15 | C16 | H162 | 46.2° | 60.0° |
H152 | C15 | C16 | H161 | 72.7° | 180.0° |
H172 | C17 | C16 | H162 | 163.8° | 180.0° |
H172 | C17 | C16 | H161 | 44.8° | 60.0° |
H172 | C17 | C18 | H181 | 59.5° | 60.0° |
H172 | C17 | C18 | H183 | 60.5° | 180.0° |
H172 | C17 | C18 | H182 | 179.5° | 60.0° |
H171 | C17 | C16 | H162 | 77.2° | 60.0° |
H171 | C17 | C16 | H161 | 163.8° | 180.0° |
H171 | C17 | C18 | H181 | 59.5° | 60.0° |
H171 | C17 | C18 | H183 | 179.5° | 60.0° |
H171 | C17 | C18 | H182 | 60.5° | 180.0° |
H011 | C01 | C02 | H021 | 0.0° | 0.0° |
H011 | C01 | C06 | H061 | 0.1° | 0.1° |
H021 | C02 | C03 | H031 | 0.0° | 0.0° |
H181 | C18 | H183 | H182 | 120.0° | 120.0° |