E1V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.53Å | |
C26 | C27 | sing | 1.53Å | 1.53Å | |
C26 | C25 | sing | 1.53Å | 1.53Å | |
O05 | C04 | doub | 1.22Å | 1.18Å | |
C27 | C22 | sing | 1.53Å | 1.53Å | |
C02 | O03 | sing | 1.45Å | 1.40Å | |
C25 | C24 | sing | 1.53Å | 1.53Å | |
O03 | C04 | sing | 1.35Å | 1.40Å | |
C04 | C06 | sing | 1.47Å | 1.54Å | |
C22 | C23 | sing | 1.53Å | 1.51Å | |
C22 | C21 | sing | 1.53Å | 1.53Å | |
C24 | C23 | sing | 1.53Å | 1.53Å | |
C21 | N20 | sing | 1.47Å | 1.46Å | |
C06 | N20 | sing | 1.38Å | 1.33Å | Aromatic |
C06 | C07 | doub | 1.36Å | 1.40Å | Aromatic |
N20 | C19 | sing | 1.37Å | 1.36Å | Aromatic |
C07 | C08 | sing | 1.42Å | 1.43Å | Aromatic |
C19 | C08 | doub | 1.41Å | 1.37Å | Aromatic |
C19 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
C08 | C09 | sing | 1.40Å | 1.42Å | Aromatic |
C18 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C17 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.48Å | 1.39Å | |
C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | N14 | doub | 1.32Å | 1.32Å | Aromatic |
C15 | N14 | sing | 1.32Å | 1.32Å | Aromatic |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C25 | H251 | sing | 1.09Å | 1.10Å | |
C25 | H252 | sing | 1.09Å | 1.10Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C02 | H022 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | O03 | 108.2° | 109.5° |
C02 | C01 | H011 | 109.5° | 109.4° |
C02 | C01 | H012 | 109.4° | 109.5° |
C02 | C01 | H013 | 109.5° | 109.5° |
C01 | C02 | H021 | 109.8° | 109.5° |
C01 | C02 | H022 | 109.8° | 109.5° |
C27 | C26 | C25 | 116.3° | 109.5° |
C26 | C27 | C22 | 115.8° | 109.4° |
C27 | C26 | H262 | 107.8° | 109.5° |
C27 | C26 | H261 | 107.7° | 109.4° |
C26 | C27 | H271 | 107.9° | 109.4° |
C26 | C27 | H272 | 107.8° | 109.5° |
C26 | C25 | C24 | 116.4° | 109.5° |
C26 | C25 | H251 | 107.7° | 109.5° |
C26 | C25 | H252 | 107.7° | 109.5° |
C25 | C26 | H262 | 107.7° | 109.5° |
C25 | C26 | H261 | 107.8° | 109.5° |
O05 | C04 | O03 | 119.1° | 120.0° |
O05 | C04 | C06 | 122.0° | 120.0° |
C27 | C22 | C23 | 110.1° | 109.5° |
C27 | C22 | C21 | 107.0° | 109.5° |
C22 | C27 | H271 | 107.9° | 109.4° |
C22 | C27 | H272 | 107.9° | 109.5° |
C27 | C22 | H221 | 108.9° | 109.5° |
C02 | O03 | C04 | 115.2° | 117.0° |
O03 | C02 | H021 | 109.8° | 109.4° |
O03 | C02 | H022 | 109.8° | 109.5° |
C25 | C24 | C23 | 114.7° | 109.5° |
C25 | C24 | H242 | 108.1° | 109.4° |
C25 | C24 | H241 | 108.1° | 109.5° |
C24 | C25 | H251 | 107.7° | 109.5° |
C24 | C25 | H252 | 107.7° | 109.5° |
O03 | C04 | C06 | 118.9° | 120.0° |
C04 | C06 | N20 | 127.7° | 125.4° |
C04 | C06 | C07 | 123.7° | 125.4° |
C23 | C22 | C21 | 112.6° | 109.4° |
C22 | C23 | C24 | 111.0° | 109.5° |
C22 | C23 | H231 | 109.1° | 109.5° |
C22 | C23 | H232 | 109.1° | 109.5° |
C23 | C22 | H221 | 109.2° | 109.5° |
C22 | C21 | N20 | 114.0° | 109.5° |
C21 | C22 | H221 | 109.0° | 109.4° |
C22 | C21 | H212 | 108.3° | 109.5° |
C22 | C21 | H211 | 108.3° | 109.5° |
C23 | C24 | H242 | 108.1° | 109.4° |
C23 | C24 | H241 | 108.1° | 109.5° |
C24 | C23 | H231 | 109.1° | 109.5° |
C24 | C23 | H232 | 109.1° | 109.4° |
C21 | N20 | C06 | 126.8° | 125.6° |
C21 | N20 | C19 | 124.0° | 125.6° |
N20 | C21 | H212 | 108.3° | 109.5° |
N20 | C21 | H211 | 108.4° | 109.5° |
N20 | C06 | C07 | 108.6° | 109.1° |
C06 | N20 | C19 | 109.2° | 108.8° |
C06 | C07 | C08 | 106.6° | 107.7° |
C06 | C07 | H071 | 126.7° | 126.2° |
N20 | C19 | C08 | 109.9° | 107.4° |
N20 | C19 | C18 | 129.5° | 133.0° |
C07 | C08 | C19 | 105.7° | 106.9° |
C07 | C08 | C09 | 134.9° | 133.3° |
C08 | C07 | H071 | 126.7° | 126.1° |
C08 | C19 | C18 | 120.6° | 119.7° |
C19 | C08 | C09 | 119.4° | 119.7° |
C19 | C18 | C17 | 119.8° | 120.3° |
C19 | C18 | H181 | 120.1° | 119.9° |
C08 | C09 | C10 | 120.0° | 119.5° |
C08 | C09 | H091 | 120.0° | 120.2° |
C18 | C17 | C10 | 120.2° | 120.7° |
C18 | C17 | H171 | 119.9° | 119.7° |
C17 | C18 | H181 | 120.1° | 119.8° |
C09 | C10 | C17 | 120.0° | 120.2° |
C09 | C10 | C11 | 121.3° | 119.9° |
C10 | C09 | H091 | 120.0° | 120.3° |
C17 | C10 | C11 | 118.7° | 119.9° |
C10 | C17 | H171 | 119.9° | 119.6° |
C10 | C11 | C12 | 120.1° | 120.9° |
C10 | C11 | C16 | 120.9° | 121.0° |
C12 | C11 | C16 | 118.9° | 118.1° |
C11 | C12 | C13 | 118.7° | 119.1° |
C11 | C12 | H121 | 120.6° | 120.5° |
C11 | C16 | C15 | 118.7° | 119.1° |
C11 | C16 | H161 | 120.6° | 120.5° |
C12 | C13 | N14 | 121.5° | 120.8° |
C13 | C12 | H121 | 120.6° | 120.4° |
C12 | C13 | H131 | 119.2° | 119.6° |
C16 | C15 | N14 | 121.4° | 120.9° |
C16 | C15 | H151 | 119.3° | 119.6° |
C15 | C16 | H161 | 120.7° | 120.5° |
C13 | N14 | C15 | 120.8° | 122.0° |
N14 | C13 | H131 | 119.3° | 119.6° |
N14 | C15 | H151 | 119.3° | 119.6° |
H242 | C24 | H241 | 109.5° | 109.5° |
H251 | C25 | H252 | 109.5° | 109.4° |
H262 | C26 | H261 | 109.5° | 109.5° |
H271 | C27 | H272 | 109.5° | 109.5° |
H231 | C23 | H232 | 109.5° | 109.5° |
H011 | C01 | H012 | 109.5° | 109.5° |
H011 | C01 | H013 | 109.5° | 109.5° |
H012 | C01 | H013 | 109.5° | 109.5° |
H021 | C02 | H022 | 109.5° | 109.4° |
H212 | C21 | H211 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | O03 | H021 | 119.8° | 120.0° |
C01 | C02 | O03 | H022 | 119.8° | 120.1° |
C01 | C02 | O03 | C04 | 119.2° | 180.0° |
C02 | C01 | H011 | H012 | 120.0° | 120.0° |
C02 | C01 | H011 | H013 | 120.0° | 120.0° |
C02 | C01 | H012 | H013 | 120.0° | 120.0° |
C01 | C02 | H021 | H022 | 120.6° | 120.0° |
C27 | C26 | C25 | H262 | 121.0° | 120.0° |
C27 | C26 | C25 | H261 | 121.0° | 119.9° |
C26 | C27 | C22 | H271 | 120.9° | 119.9° |
C26 | C27 | C22 | H272 | 120.9° | 120.1° |
C27 | C26 | C25 | C24 | 36.5° | 60.0° |
C26 | C27 | C22 | C23 | 35.9° | 60.0° |
C26 | C27 | C22 | C21 | 158.6° | 180.0° |
C27 | C26 | C25 | H251 | 84.5° | 60.1° |
C27 | C26 | C25 | H252 | 157.5° | 180.0° |
C27 | C26 | H262 | H261 | 116.9° | 119.9° |
C26 | C27 | H271 | H272 | 117.1° | 120.0° |
C26 | C27 | C22 | H221 | 83.8° | 60.1° |
C25 | C26 | C27 | C22 | 13.6° | 59.9° |
C26 | C25 | C24 | H251 | 121.0° | 120.0° |
C26 | C25 | C24 | H252 | 121.0° | 120.0° |
C26 | C25 | C24 | C23 | 8.1° | 60.0° |
C26 | C25 | C24 | H242 | 128.8° | 60.0° |
C26 | C25 | C24 | H241 | 112.7° | 180.0° |
C26 | C25 | H251 | H252 | 116.9° | 119.9° |
C25 | C26 | H262 | H261 | 116.9° | 120.1° |
C25 | C26 | C27 | H271 | 134.5° | 60.0° |
C25 | C26 | C27 | H272 | 107.3° | 180.0° |
O05 | C04 | O03 | C02 | 87.9° | 0.0° |
O05 | C04 | O03 | C06 | 179.0° | 180.0° |
O05 | C04 | C06 | N20 | 15.9° | 180.0° |
O05 | C04 | C06 | C07 | 165.4° | 0.0° |
C27 | C22 | C23 | C21 | 119.3° | 120.0° |
C27 | C22 | C23 | H221 | 119.5° | 120.1° |
C27 | C22 | C21 | H221 | 117.6° | 120.0° |
C27 | C22 | C23 | C24 | 64.7° | 60.0° |
C27 | C22 | C21 | N20 | 144.8° | 175.0° |
C22 | C27 | C26 | H262 | 134.6° | 180.0° |
C22 | C27 | C26 | H261 | 107.4° | 60.0° |
C22 | C27 | H271 | H272 | 117.1° | 120.1° |
C27 | C22 | C23 | H231 | 55.6° | 180.0° |
C27 | C22 | C23 | H232 | 175.1° | 59.9° |
C27 | C22 | C21 | H212 | 24.2° | 65.0° |
C27 | C22 | C21 | H211 | 94.5° | 55.0° |
C02 | O03 | C04 | C06 | 93.1° | 179.9° |
O03 | C02 | C01 | H011 | 180.0° | 179.9° |
O03 | C02 | C01 | H012 | 60.0° | 60.0° |
O03 | C02 | C01 | H013 | 60.0° | 60.1° |
O03 | C02 | H021 | H022 | 120.6° | 120.0° |
C25 | C24 | C23 | C22 | 42.2° | 59.9° |
C25 | C24 | C23 | H242 | 120.8° | 120.0° |
C25 | C24 | C23 | H241 | 120.7° | 120.0° |
C25 | C24 | H242 | H241 | 117.6° | 120.0° |
C24 | C25 | H251 | H252 | 116.9° | 120.0° |
C24 | C25 | C26 | H262 | 157.5° | 180.0° |
C24 | C25 | C26 | H261 | 84.5° | 59.9° |
C25 | C24 | C23 | H231 | 78.1° | 180.0° |
C25 | C24 | C23 | H232 | 162.4° | 60.0° |
O03 | C04 | C06 | N20 | 163.0° | 0.0° |
O03 | C04 | C06 | C07 | 15.7° | 179.9° |
C04 | O03 | C02 | H021 | 0.6° | 60.0° |
C04 | O03 | C02 | H022 | 121.0° | 59.9° |
C04 | C06 | N20 | C21 | 0.6° | 0.0° |
C04 | C06 | N20 | C07 | 178.9° | 180.0° |
C04 | C06 | N20 | C19 | 178.9° | 180.0° |
C04 | C06 | C07 | C08 | 179.2° | 180.0° |
C04 | C06 | C07 | H071 | 0.8° | 0.0° |
C23 | C22 | C21 | H221 | 121.3° | 119.9° |
C22 | C23 | C24 | H231 | 120.2° | 120.1° |
C22 | C23 | C24 | H232 | 120.2° | 119.9° |
C23 | C22 | C21 | N20 | 23.7° | 65.0° |
C22 | C23 | C24 | H242 | 78.6° | 60.0° |
C22 | C23 | C24 | H241 | 162.9° | 180.0° |
C23 | C22 | C27 | H271 | 85.0° | 59.9° |
C23 | C22 | C27 | H272 | 156.8° | 180.0° |
C22 | C23 | H231 | H232 | 119.3° | 120.0° |
C23 | C22 | C21 | H212 | 96.9° | 55.0° |
C23 | C22 | C21 | H211 | 144.4° | 175.0° |
C21 | C22 | C23 | C24 | 176.1° | 180.0° |
C22 | C21 | N20 | H212 | 120.6° | 120.1° |
C22 | C21 | N20 | H211 | 120.7° | 120.0° |
C22 | C21 | N20 | C06 | 105.9° | 90.0° |
C22 | C21 | N20 | C19 | 74.7° | 90.0° |
C21 | C22 | C27 | H271 | 37.6° | 60.1° |
C21 | C22 | C27 | H272 | 80.5° | 60.0° |
C21 | C22 | C23 | H231 | 63.7° | 60.0° |
C21 | C22 | C23 | H232 | 55.8° | 60.1° |
C22 | C21 | H212 | H211 | 117.9° | 120.0° |
C23 | C24 | H242 | H241 | 117.6° | 120.0° |
C23 | C24 | C25 | H251 | 112.9° | 60.0° |
C23 | C24 | C25 | H252 | 129.1° | 180.0° |
C24 | C23 | H231 | H232 | 119.3° | 119.9° |
C24 | C23 | C22 | H221 | 54.9° | 60.1° |
C21 | N20 | C06 | C19 | 179.5° | 180.0° |
C21 | N20 | C06 | C07 | 179.5° | 180.0° |
C21 | N20 | C19 | C08 | 179.8° | 180.0° |
C21 | N20 | C19 | C18 | 0.8° | 0.4° |
N20 | C21 | C22 | H221 | 97.6° | 55.0° |
N20 | C21 | H212 | H211 | 118.0° | 120.0° |
N20 | C06 | C07 | C08 | 0.3° | 0.0° |
C06 | N20 | C19 | C08 | 0.3° | 0.1° |
C06 | N20 | C19 | C18 | 179.7° | 179.7° |
N20 | C06 | C07 | H071 | 179.7° | 180.0° |
C06 | N20 | C21 | H212 | 14.7° | 30.0° |
C06 | N20 | C21 | H211 | 133.4° | 150.0° |
C07 | C06 | N20 | C19 | 0.0° | 0.0° |
C06 | C07 | C08 | H071 | 180.0° | 180.0° |
C06 | C07 | C08 | C19 | 0.5° | 0.1° |
C06 | C07 | C08 | C09 | 179.7° | 180.0° |
N20 | C19 | C08 | C07 | 0.5° | 0.1° |
N20 | C19 | C08 | C18 | 179.4° | 179.7° |
N20 | C19 | C08 | C09 | 179.6° | 180.0° |
N20 | C19 | C18 | C17 | 179.5° | 179.9° |
N20 | C19 | C18 | H181 | 0.4° | 0.1° |
C19 | N20 | C21 | H212 | 164.7° | 149.9° |
C19 | N20 | C21 | H211 | 46.0° | 30.0° |
C07 | C08 | C19 | C09 | 179.9° | 179.9° |
C07 | C08 | C19 | C18 | 179.9° | 179.7° |
C07 | C08 | C09 | C10 | 179.3° | 179.9° |
C07 | C08 | C09 | H091 | 0.7° | 0.1° |
C08 | C19 | C18 | C17 | 0.2° | 0.4° |
C19 | C08 | C09 | C10 | 0.9° | 0.0° |
C19 | C08 | C07 | H071 | 179.5° | 180.0° |
C19 | C08 | C09 | H091 | 179.1° | 180.0° |
C08 | C19 | C18 | H181 | 179.8° | 179.7° |
C18 | C19 | C08 | C09 | 0.2° | 0.3° |
C19 | C18 | C17 | H181 | 180.0° | 179.9° |
C19 | C18 | C17 | C10 | 0.9° | 0.1° |
C19 | C18 | C17 | H171 | 179.1° | 180.0° |
C08 | C09 | C10 | H091 | 180.0° | 180.0° |
C08 | C09 | C10 | C17 | 1.6° | 0.3° |
C08 | C09 | C10 | C11 | 178.4° | 180.0° |
C09 | C08 | C07 | H071 | 0.3° | 0.1° |
C18 | C17 | C10 | C09 | 1.6° | 0.2° |
C18 | C17 | C10 | H171 | 180.0° | 179.9° |
C18 | C17 | C10 | C11 | 178.5° | 179.9° |
C09 | C10 | C17 | C11 | 176.9° | 179.7° |
C09 | C10 | C11 | C12 | 17.4° | 180.0° |
C09 | C10 | C11 | C16 | 165.3° | 0.3° |
C09 | C10 | C17 | H171 | 178.4° | 179.7° |
C17 | C10 | C11 | C12 | 159.5° | 0.3° |
C17 | C10 | C11 | C16 | 17.8° | 180.0° |
C17 | C10 | C09 | H091 | 178.4° | 179.7° |
C10 | C17 | C18 | H181 | 179.1° | 180.0° |
C10 | C11 | C12 | C16 | 177.3° | 179.7° |
C10 | C11 | C12 | C13 | 178.3° | 179.7° |
C10 | C11 | C16 | C15 | 178.5° | 179.7° |
C10 | C11 | C12 | H121 | 1.7° | 0.2° |
C11 | C10 | C09 | H091 | 1.6° | 0.0° |
C10 | C11 | C16 | H161 | 1.5° | 0.3° |
C11 | C10 | C17 | H171 | 1.6° | 0.0° |
C11 | C12 | C13 | H121 | 180.0° | 180.0° |
C12 | C11 | C16 | C15 | 1.2° | 0.0° |
C11 | C12 | C13 | N14 | 0.2° | 0.0° |
C11 | C12 | C13 | H131 | 179.8° | 180.0° |
C12 | C11 | C16 | H161 | 178.8° | 179.9° |
C16 | C11 | C12 | C13 | 1.0° | 0.0° |
C11 | C16 | C15 | H161 | 180.0° | 180.0° |
C11 | C16 | C15 | N14 | 0.6° | 0.0° |
C16 | C11 | C12 | H121 | 179.0° | 180.0° |
C11 | C16 | C15 | H151 | 179.3° | 180.0° |
C12 | C13 | N14 | H131 | 180.0° | 180.0° |
C12 | C13 | N14 | C15 | 0.4° | 0.0° |
C16 | C15 | N14 | C13 | 0.1° | 0.0° |
C16 | C15 | N14 | H151 | 180.0° | 180.0° |
N14 | C13 | C12 | H121 | 179.8° | 179.9° |
C13 | N14 | C15 | H151 | 179.9° | 180.0° |
C15 | N14 | C13 | H131 | 179.6° | 179.9° |
N14 | C15 | C16 | H161 | 179.3° | 180.0° |
H121 | C12 | C13 | H131 | 0.2° | 0.1° |
H242 | C24 | C25 | H251 | 7.9° | 180.0° |
H242 | C24 | C25 | H252 | 110.2° | 60.0° |
H242 | C24 | C23 | H231 | 161.2° | 60.0° |
H242 | C24 | C23 | H232 | 41.6° | 180.0° |
H241 | C24 | C25 | H251 | 126.3° | 60.0° |
H241 | C24 | C25 | H252 | 8.3° | 59.9° |
H241 | C24 | C23 | H231 | 42.7° | 59.9° |
H241 | C24 | C23 | H232 | 76.8° | 60.0° |
H251 | C25 | C26 | H262 | 36.5° | 59.9° |
H251 | C25 | C26 | H261 | 154.5° | 180.0° |
H252 | C25 | C26 | H262 | 81.5° | 60.0° |
H252 | C25 | C26 | H261 | 36.5° | 60.1° |
H262 | C26 | C27 | H271 | 104.5° | 60.1° |
H262 | C26 | C27 | H272 | 13.7° | 59.9° |
H261 | C26 | C27 | H271 | 13.5° | 180.0° |
H261 | C26 | C27 | H272 | 131.7° | 60.0° |
H271 | C27 | C22 | H221 | 155.3° | 180.0° |
H272 | C27 | C22 | H221 | 37.1° | 60.0° |
H231 | C23 | C22 | H221 | 175.1° | 59.9° |
H232 | C23 | C22 | H221 | 65.4° | 180.0° |
H151 | C15 | C16 | H161 | 0.7° | 0.1° |
H221 | C22 | C21 | H212 | 141.8° | 175.0° |
H221 | C22 | C21 | H211 | 23.1° | 65.0° |
H011 | C01 | H012 | H013 | 120.0° | 120.0° |
H011 | C01 | C02 | H021 | 60.2° | 60.0° |
H011 | C01 | C02 | H022 | 60.2° | 60.0° |
H012 | C01 | C02 | H021 | 59.8° | 60.0° |
H012 | C01 | C02 | H022 | 179.7° | 179.9° |
H013 | C01 | C02 | H021 | 179.8° | 180.0° |
H013 | C01 | C02 | H022 | 59.8° | 60.0° |
H171 | C17 | C18 | H181 | 0.9° | 0.1° |