09W
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
C27 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | C06 | sing | 1.48Å | 1.53Å | |
N03 | C02 | doub | 1.31Å | 1.26Å | |
C05 | C06 | sing | 1.39Å | 1.52Å | Aromatic |
C05 | C04 | doub | 1.35Å | 1.43Å | Aromatic |
C06 | C07 | doub | 1.35Å | 1.43Å | Aromatic |
C02 | C04 | sing | 1.47Å | 1.53Å | |
C02 | N01 | sing | 1.38Å | 1.46Å | |
C04 | S21 | sing | 1.76Å | 1.62Å | Aromatic |
C07 | C08 | sing | 1.51Å | 1.52Å | |
C07 | S21 | sing | 1.71Å | 1.63Å | Aromatic |
C08 | N09 | sing | 1.46Å | 1.44Å | |
O11 | C10 | doub | 1.22Å | 1.18Å | |
N09 | C10 | sing | 1.35Å | 1.44Å | |
C10 | C12 | sing | 1.48Å | 1.52Å | |
O14 | C15 | sing | 1.44Å | 1.43Å | |
O14 | C13 | sing | 1.36Å | 1.49Å | |
C15 | C16 | sing | 1.55Å | 1.50Å | |
C13 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
C13 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
C12 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.52Å | 1.48Å | |
C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
N01 | H011 | sing | 0.97Å | 1.00Å | |
N03 | H031 | sing | 0.97Å | 1.00Å | |
N09 | H091 | sing | 0.97Å | 1.00Å | |
N01 | H012 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C25 | C26 | C27 | 120.0° | 120.2° |
C26 | C25 | C24 | 119.9° | 120.2° |
C26 | C25 | H251 | 120.0° | 119.9° |
C25 | C26 | H261 | 120.0° | 119.9° |
C26 | C27 | C22 | 120.4° | 119.8° |
C27 | C26 | H261 | 120.0° | 119.9° |
C26 | C27 | H271 | 119.8° | 120.1° |
C25 | C24 | C23 | 119.9° | 120.1° |
C25 | C24 | H241 | 120.1° | 119.9° |
C24 | C25 | H251 | 120.0° | 119.9° |
C27 | C22 | C23 | 119.4° | 119.8° |
C27 | C22 | C06 | 117.6° | 120.1° |
C22 | C27 | H271 | 119.8° | 120.1° |
C24 | C23 | C22 | 120.3° | 119.9° |
C24 | C23 | H231 | 119.8° | 120.0° |
C23 | C24 | H241 | 120.0° | 120.0° |
C23 | C22 | C06 | 123.0° | 120.2° |
C22 | C23 | H231 | 119.9° | 120.1° |
C22 | C06 | C05 | 125.1° | 122.7° |
C22 | C06 | C07 | 125.5° | 122.7° |
N03 | C02 | C04 | 117.5° | 120.0° |
N03 | C02 | N01 | 120.7° | 120.0° |
C02 | N03 | H031 | 112.0° | 120.0° |
C06 | C05 | C04 | 110.0° | 113.5° |
C05 | C06 | C07 | 109.4° | 114.5° |
C06 | C05 | H051 | 125.0° | 123.3° |
C05 | C04 | C02 | 121.6° | 125.2° |
C05 | C04 | S21 | 110.5° | 109.6° |
C04 | C05 | H051 | 125.0° | 123.3° |
C06 | C07 | C08 | 118.8° | 124.7° |
C06 | C07 | S21 | 110.8° | 110.7° |
C04 | C02 | N01 | 121.8° | 120.0° |
C02 | C04 | S21 | 127.9° | 125.3° |
C02 | N01 | H011 | 120.0° | 119.9° |
C02 | N01 | H012 | 120.0° | 120.0° |
C04 | S21 | C07 | 99.4° | 91.7° |
C08 | C07 | S21 | 130.4° | 124.6° |
C07 | C08 | N09 | 119.5° | 109.5° |
C07 | C08 | H081 | 106.9° | 109.5° |
C07 | C08 | H082 | 106.9° | 109.5° |
C08 | N09 | C10 | 125.4° | 120.0° |
N09 | C08 | H081 | 106.9° | 109.5° |
N09 | C08 | H082 | 106.9° | 109.4° |
C08 | N09 | H091 | 117.3° | 120.0° |
O11 | C10 | N09 | 124.7° | 120.0° |
O11 | C10 | C12 | 123.5° | 120.0° |
N09 | C10 | C12 | 111.7° | 120.0° |
C10 | N09 | H091 | 117.3° | 120.0° |
C10 | C12 | C13 | 110.6° | 120.1° |
C10 | C12 | C20 | 128.0° | 120.1° |
C15 | O14 | C13 | 103.2° | 109.3° |
O14 | C15 | C16 | 100.4° | 102.8° |
O14 | C15 | H151 | 111.7° | 110.7° |
O14 | C15 | H152 | 111.7° | 110.9° |
O14 | C13 | C12 | 130.5° | 129.9° |
O14 | C13 | C17 | 109.6° | 111.3° |
C15 | C16 | C17 | 104.4° | 101.9° |
C16 | C15 | H151 | 111.7° | 110.8° |
C16 | C15 | H152 | 111.7° | 110.8° |
C15 | C16 | H161 | 110.7° | 111.0° |
C15 | C16 | H162 | 110.7° | 111.0° |
C12 | C13 | C17 | 119.9° | 118.8° |
C13 | C12 | C20 | 121.5° | 119.9° |
C13 | C17 | C16 | 104.8° | 107.0° |
C13 | C17 | C18 | 119.9° | 120.8° |
C12 | C20 | C19 | 118.7° | 120.2° |
C12 | C20 | H201 | 120.6° | 119.9° |
C16 | C17 | C18 | 135.3° | 132.1° |
C17 | C16 | H161 | 110.7° | 111.0° |
C17 | C16 | H162 | 110.7° | 110.9° |
C17 | C18 | C19 | 120.1° | 120.3° |
C17 | C18 | H181 | 119.9° | 119.8° |
C20 | C19 | C18 | 119.9° | 119.9° |
C20 | C19 | H191 | 120.0° | 120.1° |
C19 | C20 | H201 | 120.7° | 119.8° |
C19 | C18 | H181 | 120.0° | 119.9° |
C18 | C19 | H191 | 120.1° | 120.0° |
H081 | C08 | H082 | 109.5° | 109.5° |
H151 | C15 | H152 | 109.5° | 110.6° |
H161 | C16 | H162 | 109.5° | 110.8° |
H011 | N01 | H012 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C25 | C26 | C27 | H261 | 180.0° | 179.7° |
C26 | C25 | C24 | H251 | 180.0° | 179.9° |
C25 | C26 | C27 | C22 | 0.4° | 0.6° |
C26 | C25 | C24 | C23 | 0.5° | 0.0° |
C26 | C25 | C24 | H241 | 179.4° | 180.0° |
C25 | C26 | C27 | H271 | 179.6° | 180.0° |
C27 | C26 | C25 | C24 | 0.2° | 0.3° |
C26 | C27 | C22 | H271 | 180.0° | 179.4° |
C26 | C27 | C22 | C23 | 0.7° | 0.6° |
C26 | C27 | C22 | C06 | 179.8° | 179.7° |
C27 | C26 | C25 | H251 | 179.8° | 179.8° |
C25 | C24 | C23 | H241 | 180.0° | 180.0° |
C25 | C24 | C23 | C22 | 0.2° | 0.0° |
C25 | C24 | C23 | H231 | 179.8° | 180.0° |
C24 | C25 | C26 | H261 | 179.8° | 179.9° |
C27 | C22 | C23 | C24 | 0.4° | 0.3° |
C27 | C22 | C23 | C06 | 179.0° | 179.7° |
C27 | C22 | C06 | C05 | 40.7° | 129.7° |
C27 | C22 | C06 | C07 | 137.1° | 50.3° |
C27 | C22 | C23 | H231 | 179.6° | 179.7° |
C22 | C27 | C26 | H261 | 179.6° | 179.7° |
C24 | C23 | C22 | H231 | 180.0° | 180.0° |
C24 | C23 | C22 | C06 | 179.4° | 180.0° |
C23 | C24 | C25 | H251 | 179.5° | 180.0° |
C23 | C22 | C06 | C05 | 140.2° | 50.0° |
C23 | C22 | C06 | C07 | 42.0° | 130.0° |
C22 | C23 | C24 | H241 | 179.7° | 180.0° |
C23 | C22 | C27 | H271 | 179.3° | 180.0° |
C22 | C06 | C05 | C07 | 178.1° | 180.0° |
C22 | C06 | C05 | C04 | 178.6° | 180.0° |
C22 | C06 | C07 | C08 | 1.4° | 0.0° |
C22 | C06 | C07 | S21 | 178.5° | 179.8° |
C22 | C06 | C05 | H051 | 1.4° | 0.0° |
C06 | C22 | C23 | H231 | 0.6° | 0.0° |
C06 | C22 | C27 | H271 | 0.2° | 0.3° |
N03 | C02 | C04 | C05 | 0.4° | 0.0° |
N03 | C02 | C04 | N01 | 178.4° | 179.8° |
N03 | C02 | C04 | S21 | 179.5° | 179.7° |
N03 | C02 | N01 | H011 | 178.3° | 179.8° |
N03 | C02 | N01 | H012 | 1.7° | 0.2° |
C06 | C05 | C04 | H051 | 180.0° | 180.0° |
C06 | C05 | C04 | C02 | 179.8° | 180.0° |
C06 | C05 | C04 | S21 | 0.3° | 0.2° |
C05 | C06 | C07 | C08 | 179.5° | 180.0° |
C05 | C06 | C07 | S21 | 0.5° | 0.2° |
C04 | C05 | C06 | C07 | 0.5° | 0.0° |
C05 | C04 | C02 | S21 | 179.9° | 179.7° |
C05 | C04 | C02 | N01 | 178.8° | 179.7° |
C05 | C04 | S21 | C07 | 0.0° | 0.3° |
C06 | C07 | S21 | C04 | 0.3° | 0.3° |
C06 | C07 | C08 | S21 | 179.9° | 179.8° |
C06 | C07 | C08 | N09 | 177.5° | 90.0° |
C07 | C06 | C05 | H051 | 179.5° | 180.0° |
C06 | C07 | C08 | H081 | 56.1° | 150.0° |
C06 | C07 | C08 | H082 | 61.1° | 30.0° |
C02 | C04 | S21 | C07 | 180.0° | 180.0° |
C02 | C04 | C05 | H051 | 0.3° | 0.0° |
C04 | C02 | N01 | H011 | 0.0° | 0.0° |
C04 | C02 | N03 | H031 | 178.4° | 180.0° |
C04 | C02 | N01 | H012 | 180.0° | 180.0° |
N01 | C02 | C04 | S21 | 1.1° | 0.0° |
C02 | N01 | H011 | H012 | 179.9° | 180.0° |
N01 | C02 | N03 | H031 | 0.0° | 0.2° |
C04 | S21 | C07 | C08 | 179.7° | 179.9° |
S21 | C04 | C05 | H051 | 179.7° | 179.8° |
C07 | C08 | N09 | H081 | 121.4° | 120.0° |
C07 | C08 | N09 | H082 | 121.4° | 120.0° |
C07 | C08 | N09 | C10 | 44.3° | 180.0° |
C07 | C08 | H081 | H082 | 115.5° | 120.0° |
C07 | C08 | N09 | H091 | 135.7° | 0.0° |
S21 | C07 | C08 | N09 | 2.6° | 89.8° |
S21 | C07 | C08 | H081 | 124.0° | 30.3° |
S21 | C07 | C08 | H082 | 118.8° | 150.3° |
C08 | N09 | C10 | O11 | 0.3° | 0.0° |
C08 | N09 | C10 | H091 | 180.0° | 180.0° |
C08 | N09 | C10 | C12 | 176.9° | 180.0° |
N09 | C08 | H081 | H082 | 115.5° | 120.0° |
O11 | C10 | N09 | C12 | 176.6° | 180.0° |
O11 | C10 | C12 | C13 | 116.8° | 0.3° |
O11 | C10 | C12 | C20 | 63.6° | 180.0° |
O11 | C10 | N09 | H091 | 179.7° | 180.0° |
N09 | C10 | C12 | C13 | 59.8° | 179.7° |
N09 | C10 | C12 | C20 | 119.7° | 0.0° |
C10 | N09 | C08 | H081 | 165.7° | 60.0° |
C10 | N09 | C08 | H082 | 77.1° | 60.0° |
C10 | C12 | C13 | O14 | 0.4° | 0.9° |
C10 | C12 | C13 | C20 | 179.6° | 179.7° |
C10 | C12 | C13 | C17 | 179.8° | 179.7° |
C10 | C12 | C20 | C19 | 179.6° | 179.7° |
C10 | C12 | C20 | H201 | 0.4° | 0.0° |
C12 | C10 | N09 | H091 | 3.1° | 0.0° |
O14 | C15 | C16 | H151 | 118.5° | 118.3° |
O14 | C15 | C16 | H152 | 118.5° | 118.5° |
C15 | O14 | C13 | C12 | 153.7° | 161.6° |
C15 | O14 | C13 | C17 | 25.7° | 19.0° |
O14 | C15 | C16 | C17 | 40.1° | 25.3° |
O14 | C15 | H151 | H152 | 124.2° | 123.3° |
O14 | C15 | C16 | H161 | 159.3° | 92.9° |
O14 | C15 | C16 | H162 | 79.1° | 143.4° |
C13 | O14 | C15 | C16 | 39.0° | 27.8° |
O14 | C13 | C12 | C17 | 179.4° | 179.3° |
O14 | C13 | C12 | C20 | 179.2° | 179.3° |
O14 | C13 | C17 | C16 | 0.1° | 1.1° |
O14 | C13 | C17 | C18 | 179.0° | 179.1° |
C13 | O14 | C15 | H151 | 79.5° | 90.6° |
C13 | O14 | C15 | H152 | 157.5° | 146.2° |
C15 | C16 | C17 | C13 | 24.8° | 15.4° |
C15 | C16 | C17 | H161 | 119.2° | 118.2° |
C15 | C16 | C17 | H162 | 119.2° | 118.1° |
C15 | C16 | C17 | C18 | 154.1° | 164.5° |
C16 | C15 | H151 | H152 | 124.2° | 123.3° |
C15 | C16 | H161 | H162 | 122.4° | 123.8° |
C12 | C13 | C17 | C16 | 179.6° | 179.5° |
C12 | C13 | C17 | C18 | 0.5° | 0.4° |
C13 | C12 | C20 | C19 | 0.1° | 0.6° |
C13 | C12 | C20 | H201 | 179.9° | 179.8° |
C17 | C13 | C12 | C20 | 0.2° | 0.0° |
C13 | C17 | C16 | C18 | 178.9° | 179.8° |
C13 | C17 | C18 | C19 | 0.7° | 0.2° |
C13 | C17 | C16 | H161 | 144.0° | 102.8° |
C13 | C17 | C16 | H162 | 94.4° | 133.5° |
C13 | C17 | C18 | H181 | 179.3° | 179.7° |
C12 | C20 | C19 | H201 | 180.0° | 179.7° |
C12 | C20 | C19 | C18 | 0.4° | 0.8° |
C12 | C20 | C19 | H191 | 179.6° | 179.6° |
C16 | C17 | C18 | C19 | 179.4° | 179.6° |
C17 | C16 | C15 | H151 | 78.4° | 93.1° |
C17 | C16 | C15 | H152 | 158.6° | 143.8° |
C17 | C16 | H161 | H162 | 122.3° | 123.7° |
C16 | C17 | C18 | H181 | 0.6° | 0.5° |
C17 | C18 | C19 | C20 | 0.6° | 0.4° |
C17 | C18 | C19 | H181 | 180.0° | 180.0° |
C18 | C17 | C16 | H161 | 34.9° | 77.3° |
C18 | C17 | C16 | H162 | 86.7° | 46.3° |
C17 | C18 | C19 | H191 | 179.4° | 180.0° |
C20 | C19 | C18 | H191 | 180.0° | 179.6° |
C20 | C19 | C18 | H181 | 179.4° | 179.7° |
C18 | C19 | C20 | H201 | 179.7° | 179.6° |
H081 | C08 | N09 | H091 | 14.3° | 120.0° |
H082 | C08 | N09 | H091 | 102.9° | 120.0° |
H151 | C15 | C16 | H161 | 40.7° | 148.8° |
H151 | C15 | C16 | H162 | 162.4° | 25.1° |
H152 | C15 | C16 | H161 | 82.2° | 25.6° |
H152 | C15 | C16 | H162 | 39.4° | 98.1° |
H181 | C18 | C19 | H191 | 0.6° | 0.1° |
H191 | C19 | C20 | H201 | 0.3° | 0.0° |
H231 | C23 | C24 | H241 | 0.3° | 0.0° |
H241 | C24 | C25 | H251 | 0.5° | 0.1° |
H251 | C25 | C26 | H261 | 0.2° | 0.0° |
H261 | C26 | C27 | H271 | 0.5° | 0.2° |