0I2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C20 | C06 | sing | 1.48Å | 1.52Å | |
N01 | C02 | sing | 1.38Å | 1.45Å | |
C05 | C06 | sing | 1.39Å | 1.53Å | Aromatic |
C05 | C04 | doub | 1.35Å | 1.43Å | Aromatic |
C06 | C07 | doub | 1.35Å | 1.44Å | Aromatic |
C02 | C04 | sing | 1.47Å | 1.52Å | |
C02 | N03 | doub | 1.31Å | 1.27Å | |
C04 | S19 | sing | 1.76Å | 1.63Å | Aromatic |
C07 | S19 | sing | 1.71Å | 1.63Å | Aromatic |
C07 | C08 | sing | 1.51Å | 1.53Å | |
C08 | N09 | sing | 1.46Å | 1.45Å | |
C18 | C12 | sing | 1.54Å | 1.53Å | |
C18 | C17 | sing | 1.50Å | 1.53Å | |
C12 | C10 | sing | 1.51Å | 1.54Å | |
C12 | C13 | sing | 1.46Å | 1.55Å | |
N09 | C10 | sing | 1.35Å | 1.46Å | |
C17 | O16 | sing | 1.44Å | 1.40Å | |
C10 | O11 | doub | 1.21Å | 1.18Å | |
C13 | C14 | sing | 1.54Å | 1.54Å | |
O16 | C15 | sing | 1.44Å | 1.40Å | |
C15 | C14 | sing | 1.50Å | 1.54Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
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 | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | 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 | |
N01 | H012 | sing | 0.97Å | 1.00Å | |
N03 | H031 | sing | 0.97Å | 1.00Å | |
N09 | H091 | sing | 0.97Å | 1.00Å | |
N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C23 | C24 | C25 | 119.8° | 120.1° |
C24 | C23 | C22 | 119.8° | 120.3° |
C24 | C23 | H231 | 120.1° | 119.9° |
C23 | C24 | H241 | 120.1° | 119.9° |
C24 | C25 | C20 | 120.0° | 119.9° |
C25 | C24 | H241 | 120.1° | 119.9° |
C24 | C25 | H251 | 120.0° | 120.1° |
C23 | C22 | C21 | 120.3° | 120.1° |
C23 | C22 | H221 | 119.9° | 120.0° |
C22 | C23 | H231 | 120.1° | 119.9° |
C25 | C20 | C21 | 120.2° | 119.7° |
C25 | C20 | C06 | 118.9° | 120.2° |
C20 | C25 | H251 | 120.0° | 120.0° |
C22 | C21 | C20 | 119.9° | 119.9° |
C22 | C21 | H211 | 120.0° | 120.0° |
C21 | C22 | H221 | 119.8° | 119.9° |
C21 | C20 | C06 | 120.9° | 120.1° |
C20 | C21 | H211 | 120.0° | 120.1° |
C20 | C06 | C05 | 123.1° | 122.8° |
C20 | C06 | C07 | 127.1° | 122.7° |
N01 | C02 | C04 | 117.9° | 120.0° |
N01 | C02 | N03 | 120.1° | 120.0° |
C02 | N01 | H012 | 120.0° | 120.0° |
C02 | N01 | H011 | 120.0° | 120.0° |
C06 | C05 | C04 | 110.1° | 113.5° |
C05 | C06 | C07 | 109.8° | 114.5° |
C06 | C05 | H051 | 125.0° | 123.2° |
C05 | C04 | C02 | 123.8° | 125.2° |
C05 | C04 | S19 | 110.0° | 109.5° |
C04 | C05 | H051 | 124.9° | 123.3° |
C06 | C07 | S19 | 109.9° | 110.7° |
C06 | C07 | C08 | 126.3° | 124.6° |
C04 | C02 | N03 | 121.9° | 120.0° |
C02 | C04 | S19 | 126.3° | 125.2° |
C02 | N03 | H031 | 112.0° | 120.0° |
C04 | S19 | C07 | 100.2° | 91.7° |
S19 | C07 | C08 | 123.8° | 124.7° |
C07 | C08 | N09 | 107.3° | 109.5° |
C07 | C08 | H082 | 110.0° | 109.4° |
C07 | C08 | H081 | 110.0° | 109.5° |
C08 | N09 | C10 | 126.0° | 120.0° |
N09 | C08 | H082 | 110.0° | 109.5° |
N09 | C08 | H081 | 110.0° | 109.5° |
C08 | N09 | H091 | 117.0° | 120.0° |
C12 | C18 | C17 | 114.6° | 108.8° |
C18 | C12 | C10 | 116.1° | 109.0° |
C18 | C12 | C13 | 110.5° | 112.1° |
C18 | C12 | H121 | 107.0° | 108.9° |
C12 | C18 | H181 | 108.2° | 109.6° |
C12 | C18 | H182 | 108.2° | 109.6° |
C18 | C17 | O16 | 110.2° | 112.8° |
C18 | C17 | H172 | 109.3° | 108.9° |
C18 | C17 | H171 | 109.3° | 108.7° |
C17 | C18 | H181 | 108.2° | 109.6° |
C17 | C18 | H182 | 108.2° | 109.6° |
C10 | C12 | C13 | 109.1° | 109.0° |
C12 | C10 | N09 | 126.1° | 120.0° |
C12 | C10 | O11 | 119.6° | 120.0° |
C10 | C12 | H121 | 107.0° | 109.0° |
C12 | C13 | C14 | 117.4° | 112.1° |
C13 | C12 | H121 | 106.7° | 108.9° |
C12 | C13 | H131 | 107.4° | 109.0° |
C12 | C13 | H132 | 107.5° | 108.9° |
N09 | C10 | O11 | 114.1° | 120.0° |
C10 | N09 | H091 | 117.0° | 120.0° |
C17 | O16 | C15 | 112.9° | 117.0° |
O16 | C17 | H172 | 109.3° | 108.8° |
O16 | C17 | H171 | 109.3° | 108.8° |
C13 | C14 | C15 | 117.8° | 108.8° |
C14 | C13 | H131 | 107.5° | 109.0° |
C14 | C13 | H132 | 107.5° | 108.9° |
C13 | C14 | H142 | 107.4° | 109.6° |
C13 | C14 | H141 | 107.4° | 109.6° |
O16 | C15 | C14 | 116.3° | 112.8° |
O16 | C15 | H151 | 107.8° | 108.9° |
O16 | C15 | H152 | 107.8° | 108.7° |
C15 | C14 | H142 | 107.4° | 109.6° |
C15 | C14 | H141 | 107.3° | 109.8° |
C14 | C15 | H151 | 107.7° | 108.8° |
C14 | C15 | H152 | 107.7° | 108.8° |
H082 | C08 | H081 | 109.5° | 109.4° |
H131 | C13 | H132 | 109.5° | 108.9° |
H142 | C14 | H141 | 109.5° | 109.5° |
H151 | C15 | H152 | 109.5° | 108.8° |
H172 | C17 | H171 | 109.4° | 108.8° |
H181 | C18 | H182 | 109.4° | 109.7° |
H012 | N01 | H011 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C23 | C24 | C25 | H241 | 180.0° | 179.7° |
C24 | C23 | C22 | H231 | 180.0° | 180.0° |
C23 | C24 | C25 | C20 | 0.1° | 0.6° |
C24 | C23 | C22 | C21 | 0.0° | 0.0° |
C24 | C23 | C22 | H221 | 180.0° | 180.0° |
C23 | C24 | C25 | H251 | 179.9° | 180.0° |
C25 | C24 | C23 | C22 | 0.0° | 0.3° |
C24 | C25 | C20 | H251 | 180.0° | 179.5° |
C24 | C25 | C20 | C21 | 0.2° | 0.6° |
C24 | C25 | C20 | C06 | 179.5° | 179.7° |
C25 | C24 | C23 | H231 | 180.0° | 179.8° |
C23 | C22 | C21 | H221 | 180.0° | 180.0° |
C23 | C22 | C21 | C20 | 0.1° | 0.0° |
C23 | C22 | C21 | H211 | 179.9° | 179.9° |
C22 | C23 | C24 | H241 | 180.0° | 180.0° |
C25 | C20 | C21 | C22 | 0.2° | 0.3° |
C25 | C20 | C21 | C06 | 179.7° | 179.7° |
C25 | C20 | C06 | C05 | 46.2° | 129.7° |
C25 | C20 | C06 | C07 | 133.8° | 50.3° |
C25 | C20 | C21 | H211 | 179.8° | 179.8° |
C20 | C25 | C24 | H241 | 179.9° | 179.7° |
C22 | C21 | C20 | H211 | 180.0° | 180.0° |
C22 | C21 | C20 | C06 | 179.5° | 180.0° |
C21 | C22 | C23 | H231 | 180.0° | 179.9° |
C21 | C20 | C06 | C05 | 133.5° | 50.0° |
C21 | C20 | C06 | C07 | 46.5° | 130.0° |
C20 | C21 | C22 | H221 | 179.9° | 180.0° |
C21 | C20 | C25 | H251 | 179.8° | 180.0° |
C20 | C06 | C05 | C07 | 180.0° | 180.0° |
C20 | C06 | C05 | C04 | 179.9° | 180.0° |
C20 | C06 | C07 | S19 | 179.3° | 179.8° |
C20 | C06 | C07 | C08 | 0.3° | 0.1° |
C20 | C06 | C05 | H051 | 0.1° | 0.1° |
C06 | C20 | C21 | H211 | 0.5° | 0.1° |
C06 | C20 | C25 | H251 | 0.5° | 0.3° |
N01 | C02 | C04 | C05 | 9.5° | 179.4° |
N01 | C02 | C04 | N03 | 177.3° | 179.7° |
N01 | C02 | C04 | S19 | 171.1° | 0.2° |
C02 | N01 | H012 | H011 | 180.0° | 180.0° |
N01 | C02 | N03 | H031 | 177.2° | 179.7° |
C06 | C05 | C04 | H051 | 180.0° | 179.9° |
C06 | C05 | C04 | C02 | 179.6° | 180.0° |
C06 | C05 | C04 | S19 | 0.9° | 0.3° |
C05 | C06 | C07 | S19 | 0.7° | 0.2° |
C05 | C06 | C07 | C08 | 179.7° | 179.9° |
C04 | C05 | C06 | C07 | 0.1° | 0.1° |
C05 | C04 | C02 | S19 | 179.4° | 179.6° |
C05 | C04 | C02 | N03 | 173.3° | 0.3° |
C05 | C04 | S19 | C07 | 1.2° | 0.4° |
C06 | C07 | S19 | C04 | 1.1° | 0.4° |
C06 | C07 | S19 | C08 | 179.6° | 179.7° |
C06 | C07 | C08 | N09 | 160.7° | 90.0° |
C07 | C06 | C05 | H051 | 179.9° | 179.9° |
C06 | C07 | C08 | H082 | 41.1° | 150.0° |
C06 | C07 | C08 | H081 | 79.6° | 30.1° |
C02 | C04 | S19 | C07 | 179.3° | 180.0° |
C02 | C04 | C05 | H051 | 0.4° | 0.2° |
C04 | C02 | N01 | H012 | 177.3° | 0.0° |
C04 | C02 | N03 | H031 | 0.0° | 0.0° |
C04 | C02 | N01 | H011 | 2.7° | 180.0° |
N03 | C02 | C04 | S19 | 6.2° | 179.9° |
N03 | C02 | N01 | H012 | 0.0° | 179.7° |
N03 | C02 | N01 | H011 | 180.0° | 0.3° |
C04 | S19 | C07 | C08 | 179.3° | 179.9° |
S19 | C04 | C05 | H051 | 179.1° | 179.8° |
S19 | C07 | C08 | N09 | 18.9° | 89.7° |
S19 | C07 | C08 | H082 | 138.5° | 30.3° |
S19 | C07 | C08 | H081 | 100.8° | 150.3° |
C07 | C08 | N09 | H082 | 119.6° | 120.0° |
C07 | C08 | N09 | H081 | 119.6° | 120.0° |
C07 | C08 | N09 | C10 | 131.6° | 180.0° |
C07 | C08 | H082 | H081 | 121.0° | 120.0° |
C07 | C08 | N09 | H091 | 48.4° | 0.0° |
C08 | N09 | C10 | C12 | 2.4° | 180.0° |
C08 | N09 | C10 | H091 | 180.0° | 180.0° |
C08 | N09 | C10 | O11 | 178.7° | 0.0° |
N09 | C08 | H082 | H081 | 121.0° | 120.0° |
C12 | C18 | C17 | H181 | 120.8° | 119.8° |
C12 | C18 | C17 | H182 | 120.8° | 119.8° |
C18 | C12 | C10 | C13 | 125.6° | 122.6° |
C18 | C12 | C10 | H121 | 119.3° | 118.7° |
C18 | C12 | C13 | H121 | 116.0° | 120.5° |
C18 | C12 | C10 | N09 | 48.1° | 57.5° |
C12 | C18 | C17 | O16 | 49.8° | 92.6° |
C18 | C12 | C10 | O11 | 135.8° | 122.6° |
C18 | C12 | C13 | C14 | 81.6° | 60.8° |
C18 | C12 | C13 | H131 | 39.5° | 178.4° |
C18 | C12 | C13 | H132 | 157.3° | 59.8° |
C12 | C18 | C17 | H172 | 169.9° | 146.5° |
C12 | C18 | C17 | H171 | 70.3° | 28.2° |
C12 | C18 | H181 | H182 | 117.6° | 120.3° |
C17 | C18 | C12 | C10 | 91.1° | 161.6° |
C17 | C18 | C12 | C13 | 33.8° | 77.8° |
C18 | C17 | O16 | H172 | 120.1° | 120.9° |
C18 | C17 | O16 | H171 | 120.1° | 120.7° |
C18 | C17 | O16 | C15 | 104.0° | 41.5° |
C17 | C18 | C12 | H121 | 149.6° | 42.8° |
C18 | C17 | H172 | H171 | 119.7° | 118.3° |
C17 | C18 | H181 | H182 | 117.6° | 120.4° |
C10 | C12 | C13 | H121 | 115.3° | 118.8° |
C12 | C10 | N09 | O11 | 176.3° | 179.9° |
C10 | C12 | C13 | C14 | 47.1° | 178.5° |
C10 | C12 | C13 | H131 | 168.2° | 57.8° |
C10 | C12 | C13 | H132 | 74.0° | 60.9° |
C10 | C12 | C18 | H181 | 29.6° | 78.7° |
C10 | C12 | C18 | H182 | 148.1° | 41.8° |
C12 | C10 | N09 | H091 | 177.6° | 0.0° |
C13 | C12 | C10 | N09 | 173.6° | 180.0° |
C13 | C12 | C10 | O11 | 10.2° | 0.0° |
C12 | C13 | C14 | H131 | 121.1° | 120.7° |
C12 | C13 | C14 | H132 | 121.1° | 120.6° |
C12 | C13 | C14 | C15 | 56.8° | 77.8° |
C12 | C13 | H131 | H132 | 116.4° | 118.7° |
C12 | C13 | C14 | H142 | 178.0° | 42.0° |
C12 | C13 | C14 | H141 | 64.4° | 162.2° |
C13 | C12 | C18 | H181 | 154.5° | 42.0° |
C13 | C12 | C18 | H182 | 87.0° | 162.4° |
C10 | N09 | C08 | H082 | 108.8° | 60.0° |
C10 | N09 | C08 | H081 | 11.9° | 60.0° |
N09 | C10 | C12 | H121 | 71.3° | 61.2° |
C17 | O16 | C15 | C14 | 68.1° | 41.5° |
C17 | O16 | C15 | H151 | 170.9° | 162.4° |
C17 | O16 | C15 | H152 | 52.9° | 79.2° |
O16 | C17 | H172 | H171 | 119.6° | 118.4° |
O16 | C17 | C18 | H181 | 71.0° | 27.2° |
O16 | C17 | C18 | H182 | 170.6° | 147.7° |
O11 | C10 | C12 | H121 | 104.9° | 118.7° |
O11 | C10 | N09 | H091 | 1.3° | 179.9° |
C13 | C14 | C15 | O16 | 33.5° | 92.5° |
C13 | C14 | C15 | H142 | 121.2° | 119.8° |
C13 | C14 | C15 | H141 | 121.2° | 119.9° |
C14 | C13 | C12 | H121 | 162.4° | 59.7° |
C14 | C13 | H131 | H132 | 116.4° | 118.7° |
C13 | C14 | H142 | H141 | 116.2° | 120.2° |
C13 | C14 | C15 | H151 | 154.5° | 146.5° |
C13 | C14 | C15 | H152 | 87.5° | 28.2° |
O16 | C15 | C14 | H151 | 121.0° | 120.9° |
O16 | C15 | C14 | H152 | 121.0° | 120.7° |
O16 | C15 | C14 | H142 | 154.7° | 27.2° |
O16 | C15 | C14 | H141 | 87.7° | 147.6° |
O16 | C15 | H151 | H152 | 117.0° | 118.3° |
C15 | O16 | C17 | H172 | 135.8° | 162.4° |
C15 | O16 | C17 | H171 | 16.1° | 79.2° |
C15 | C14 | C13 | H131 | 64.3° | 161.6° |
C15 | C14 | C13 | H132 | 177.9° | 42.9° |
C15 | C14 | H142 | H141 | 116.2° | 120.5° |
C14 | C15 | H151 | H152 | 116.9° | 118.4° |
H082 | C08 | N09 | H091 | 71.2° | 120.0° |
H081 | C08 | N09 | H091 | 168.1° | 120.1° |
H121 | C12 | C13 | H131 | 76.5° | 61.0° |
H121 | C12 | C13 | H132 | 41.3° | 179.7° |
H121 | C12 | C18 | H181 | 89.7° | 162.6° |
H121 | C12 | C18 | H182 | 28.8° | 77.0° |
H131 | C13 | C14 | H142 | 56.9° | 78.7° |
H131 | C13 | C14 | H141 | 174.5° | 41.5° |
H132 | C13 | C14 | H142 | 60.9° | 162.6° |
H132 | C13 | C14 | H141 | 56.7° | 77.1° |
H142 | C14 | C15 | H151 | 84.3° | 93.7° |
H142 | C14 | C15 | H152 | 33.7° | 147.9° |
H141 | C14 | C15 | H151 | 33.3° | 26.6° |
H141 | C14 | C15 | H152 | 151.4° | 91.8° |
H172 | C17 | C18 | H181 | 49.1° | 93.7° |
H172 | C17 | C18 | H182 | 69.3° | 26.8° |
H171 | C17 | C18 | H181 | 168.9° | 148.0° |
H171 | C17 | C18 | H182 | 50.5° | 91.5° |
H211 | C21 | C22 | H221 | 0.1° | 0.0° |
H221 | C22 | C23 | H231 | 0.0° | 0.0° |
H231 | C23 | C24 | H241 | 0.0° | 0.1° |
H241 | C24 | C25 | H251 | 0.1° | 0.3° |