9QA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C07 | C04 | sing | 1.51Å | 1.53Å | |
C07 | C08 | sing | 1.53Å | 1.53Å | |
C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
C08 | C09 | sing | 1.51Å | 1.53Å | |
C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
O10 | C09 | doub | 1.21Å | 1.18Å | |
C09 | N11 | sing | 1.35Å | 1.46Å | |
N11 | C16 | sing | 1.47Å | 1.51Å | |
N11 | C12 | sing | 1.47Å | 1.51Å | |
C16 | C15 | sing | 1.53Å | 1.53Å | |
C15 | C14 | sing | 1.53Å | 1.48Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C13 | C14 | sing | 1.53Å | 1.49Å | |
O28 | C27 | doub | 1.22Å | 1.18Å | |
C14 | C17 | sing | 1.53Å | 1.53Å | |
C14 | O30 | sing | 1.43Å | 1.46Å | |
C17 | N18 | sing | 1.46Å | 1.46Å | |
C27 | N18 | sing | 1.35Å | 1.33Å | |
C27 | C26 | sing | 1.47Å | 1.42Å | |
C25 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
C25 | C24 | sing | 1.37Å | 1.39Å | Aromatic |
N18 | C19 | sing | 1.36Å | 1.33Å | |
C26 | C21 | sing | 1.41Å | 1.36Å | Aromatic |
C24 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
C19 | N20 | doub | 1.30Å | 1.33Å | |
C21 | N20 | sing | 1.36Å | 1.37Å | |
C21 | C22 | doub | 1.40Å | 1.43Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | CL1 | sing | 1.74Å | 1.79Å | |
C01 | H011 | sing | 1.08Å | 1.08Å | |
C02 | H021 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C07 | H072 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C12 | H122 | 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 | |
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 | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
O30 | H301 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C04 | C07 | C08 | 112.5° | 109.5° |
C07 | C04 | C03 | 120.2° | 120.0° |
C07 | C04 | C05 | 120.0° | 120.1° |
C04 | C07 | H072 | 108.7° | 109.5° |
C04 | C07 | H071 | 108.7° | 109.5° |
C07 | C08 | C09 | 111.7° | 109.5° |
C08 | C07 | H072 | 108.7° | 109.4° |
C08 | C07 | H071 | 108.7° | 109.5° |
C07 | C08 | H081 | 108.9° | 109.5° |
C07 | C08 | H082 | 108.9° | 109.5° |
C03 | C04 | C05 | 119.8° | 120.0° |
C04 | C03 | C02 | 119.9° | 120.0° |
C04 | C03 | H031 | 120.0° | 120.0° |
C04 | C05 | C06 | 120.1° | 120.0° |
C04 | C05 | H051 | 119.9° | 119.9° |
C03 | C02 | C01 | 120.1° | 120.0° |
C03 | C02 | H021 | 120.0° | 120.0° |
C02 | C03 | H031 | 120.0° | 120.0° |
C05 | C06 | C01 | 120.0° | 120.0° |
C06 | C05 | H051 | 119.9° | 120.1° |
C05 | C06 | H061 | 120.0° | 120.0° |
C08 | C09 | O10 | 119.0° | 120.0° |
C08 | C09 | N11 | 122.0° | 120.0° |
C09 | C08 | H081 | 108.9° | 109.4° |
C09 | C08 | H082 | 108.9° | 109.5° |
C02 | C01 | C06 | 120.0° | 120.0° |
C02 | C01 | H011 | 120.0° | 120.0° |
C01 | C02 | H021 | 120.0° | 120.0° |
C06 | C01 | H011 | 120.0° | 120.0° |
C01 | C06 | H061 | 120.0° | 120.0° |
O10 | C09 | N11 | 119.0° | 120.0° |
C09 | N11 | C16 | 125.9° | 120.6° |
C09 | N11 | C12 | 123.5° | 120.6° |
C16 | N11 | C12 | 110.6° | 118.8° |
N11 | C16 | C15 | 112.8° | 109.0° |
N11 | C16 | H161 | 108.6° | 109.6° |
N11 | C16 | H162 | 108.6° | 109.6° |
N11 | C12 | C13 | 111.9° | 108.8° |
N11 | C12 | H122 | 108.8° | 109.6° |
N11 | C12 | H121 | 108.9° | 109.6° |
C16 | C15 | C14 | 111.9° | 109.4° |
C16 | C15 | H151 | 108.9° | 109.5° |
C16 | C15 | H152 | 108.9° | 109.4° |
C15 | C16 | H161 | 108.6° | 109.5° |
C15 | C16 | H162 | 108.6° | 109.4° |
C15 | C14 | C13 | 111.2° | 109.5° |
C15 | C14 | C17 | 109.5° | 109.5° |
C15 | C14 | O30 | 108.5° | 109.5° |
C14 | C15 | H151 | 108.9° | 109.5° |
C14 | C15 | H152 | 108.9° | 109.5° |
C12 | C13 | C14 | 110.8° | 109.3° |
C13 | C12 | H122 | 108.9° | 109.5° |
C13 | C12 | H121 | 108.8° | 109.5° |
C12 | C13 | H131 | 109.1° | 109.5° |
C12 | C13 | H132 | 109.2° | 109.5° |
C13 | C14 | C17 | 110.1° | 109.4° |
C13 | C14 | O30 | 107.9° | 109.4° |
C14 | C13 | H131 | 109.2° | 109.5° |
C14 | C13 | H132 | 109.1° | 109.5° |
O28 | C27 | N18 | 120.5° | 121.3° |
O28 | C27 | C26 | 119.7° | 121.3° |
C17 | C14 | O30 | 109.7° | 109.5° |
C14 | C17 | N18 | 109.5° | 109.4° |
C14 | C17 | H172 | 109.4° | 109.5° |
C14 | C17 | H171 | 109.5° | 109.4° |
C14 | O30 | H301 | 109.5° | 113.9° |
C17 | N18 | C27 | 120.5° | 119.7° |
C17 | N18 | C19 | 119.4° | 119.7° |
N18 | C17 | H172 | 109.5° | 109.5° |
N18 | C17 | H171 | 109.4° | 109.5° |
N18 | C27 | C26 | 119.9° | 117.4° |
C27 | N18 | C19 | 120.2° | 120.6° |
C27 | C26 | C25 | 122.0° | 121.9° |
C27 | C26 | C21 | 118.0° | 117.9° |
C26 | C25 | C24 | 120.0° | 119.7° |
C25 | C26 | C21 | 120.0° | 120.1° |
C26 | C25 | H251 | 120.0° | 120.2° |
C25 | C24 | C23 | 120.0° | 120.7° |
C25 | C24 | H241 | 120.0° | 119.7° |
C24 | C25 | H251 | 120.0° | 120.2° |
N18 | C19 | N20 | 122.3° | 123.4° |
N18 | C19 | H191 | 118.8° | 118.3° |
C26 | C21 | N20 | 119.7° | 119.1° |
C26 | C21 | C22 | 119.9° | 119.2° |
C24 | C23 | C22 | 120.0° | 120.8° |
C24 | C23 | CL1 | 120.0° | 119.6° |
C23 | C24 | H241 | 120.0° | 119.6° |
C19 | N20 | C21 | 119.9° | 121.6° |
N20 | C19 | H191 | 118.9° | 118.3° |
N20 | C21 | C22 | 120.3° | 121.7° |
C21 | C22 | C23 | 120.0° | 119.6° |
C21 | C22 | H221 | 120.0° | 120.2° |
C22 | C23 | CL1 | 119.9° | 119.6° |
C23 | C22 | H221 | 120.0° | 120.3° |
H072 | C07 | H071 | 109.5° | 109.5° |
H081 | C08 | H082 | 109.4° | 109.5° |
H122 | C12 | H121 | 109.5° | 109.7° |
H131 | C13 | H132 | 109.4° | 109.6° |
H151 | C15 | H152 | 109.5° | 109.5° |
H161 | C16 | H162 | 109.5° | 109.7° |
H172 | C17 | H171 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C04 | C07 | C08 | H072 | 120.4° | 120.0° |
C04 | C07 | C08 | H071 | 120.4° | 120.0° |
C07 | C04 | C03 | C05 | 179.6° | 180.0° |
C07 | C04 | C03 | C02 | 180.0° | 179.9° |
C07 | C04 | C05 | C06 | 179.9° | 179.8° |
C04 | C07 | C08 | C09 | 45.4° | 180.0° |
C07 | C04 | C03 | H031 | 0.1° | 0.0° |
C07 | C04 | C05 | H051 | 0.1° | 0.0° |
C04 | C07 | H072 | H071 | 118.6° | 120.0° |
C04 | C07 | C08 | H081 | 74.9° | 60.0° |
C04 | C07 | C08 | H082 | 165.8° | 60.0° |
C08 | C07 | C04 | C03 | 92.5° | 90.0° |
C08 | C07 | C04 | C05 | 87.9° | 90.0° |
C07 | C08 | C09 | H081 | 120.4° | 120.0° |
C07 | C08 | C09 | H082 | 120.3° | 120.0° |
C07 | C08 | C09 | O10 | 68.2° | 0.0° |
C07 | C08 | C09 | N11 | 111.2° | 180.0° |
C08 | C07 | H072 | H071 | 118.6° | 120.0° |
C07 | C08 | H081 | H082 | 119.0° | 120.0° |
C04 | C03 | C02 | H031 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 0.5° | 0.2° |
C04 | C03 | C02 | C01 | 0.2° | 0.1° |
C04 | C03 | C02 | H021 | 179.8° | 180.0° |
C03 | C04 | C05 | H051 | 179.5° | 180.0° |
C03 | C04 | C07 | H072 | 28.0° | 150.0° |
C03 | C04 | C07 | H071 | 147.1° | 30.0° |
C05 | C04 | C03 | C02 | 0.4° | 0.0° |
C04 | C05 | C06 | H051 | 180.0° | 179.8° |
C04 | C05 | C06 | C01 | 0.4° | 0.5° |
C05 | C04 | C03 | H031 | 179.6° | 180.0° |
C04 | C05 | C06 | H061 | 179.6° | 180.0° |
C05 | C04 | C07 | H072 | 151.6° | 30.0° |
C05 | C04 | C07 | H071 | 32.5° | 150.0° |
C03 | C02 | C01 | H021 | 180.0° | 179.9° |
C03 | C02 | C01 | C06 | 0.1° | 0.2° |
C03 | C02 | C01 | H011 | 179.9° | 180.0° |
C05 | C06 | C01 | C02 | 0.2° | 0.5° |
C05 | C06 | C01 | H061 | 180.0° | 179.5° |
C05 | C06 | C01 | H011 | 179.8° | 179.7° |
C08 | C09 | O10 | N11 | 179.5° | 180.0° |
C08 | C09 | N11 | C16 | 0.6° | 180.0° |
C08 | C09 | N11 | C12 | 179.8° | 0.2° |
C09 | C08 | C07 | H072 | 165.9° | 60.0° |
C09 | C08 | C07 | H071 | 75.0° | 60.0° |
C09 | C08 | H081 | H082 | 119.0° | 120.0° |
C02 | C01 | C06 | H011 | 180.0° | 179.8° |
C01 | C02 | C03 | H031 | 179.8° | 180.0° |
C02 | C01 | C06 | H061 | 179.8° | 180.0° |
C06 | C01 | C02 | H021 | 179.9° | 179.7° |
C01 | C06 | C05 | H051 | 179.6° | 179.7° |
O10 | C09 | N11 | C16 | 180.0° | 0.0° |
O10 | C09 | N11 | C12 | 0.3° | 179.8° |
O10 | C09 | C08 | H081 | 171.4° | 120.0° |
O10 | C09 | C08 | H082 | 52.1° | 120.0° |
C09 | N11 | C16 | C12 | 179.7° | 179.8° |
C09 | N11 | C16 | C15 | 129.3° | 126.5° |
C09 | N11 | C12 | C13 | 127.3° | 126.4° |
N11 | C09 | C08 | H081 | 9.1° | 60.0° |
N11 | C09 | C08 | H082 | 128.4° | 60.0° |
C09 | N11 | C12 | H122 | 112.4° | 113.8° |
C09 | N11 | C12 | H121 | 6.9° | 6.7° |
C09 | N11 | C16 | H161 | 8.8° | 6.6° |
C09 | N11 | C16 | H162 | 110.2° | 113.8° |
N11 | C16 | C15 | H161 | 120.5° | 120.0° |
N11 | C16 | C15 | H162 | 120.5° | 119.8° |
N11 | C16 | C15 | C14 | 52.8° | 54.4° |
C16 | N11 | C12 | C13 | 53.1° | 53.3° |
C16 | N11 | C12 | H122 | 67.3° | 66.4° |
C16 | N11 | C12 | H121 | 173.4° | 173.1° |
N11 | C16 | C15 | H151 | 67.6° | 174.4° |
N11 | C16 | C15 | H152 | 173.1° | 65.6° |
N11 | C16 | H161 | H162 | 118.5° | 120.4° |
C12 | N11 | C16 | C15 | 51.0° | 53.3° |
N11 | C12 | C13 | H122 | 120.4° | 119.8° |
N11 | C12 | C13 | H121 | 120.4° | 119.8° |
N11 | C12 | C13 | C14 | 56.8° | 54.6° |
N11 | C12 | H122 | H121 | 118.9° | 120.4° |
N11 | C12 | C13 | H131 | 177.0° | 174.6° |
N11 | C12 | C13 | H132 | 63.4° | 65.3° |
C12 | N11 | C16 | H161 | 171.5° | 173.1° |
C12 | N11 | C16 | H162 | 69.5° | 66.4° |
C16 | C15 | C14 | H151 | 120.4° | 120.1° |
C16 | C15 | C14 | H152 | 120.3° | 119.9° |
C16 | C15 | C14 | C13 | 55.6° | 61.3° |
C16 | C15 | C14 | C17 | 177.4° | 178.8° |
C16 | C15 | C14 | O30 | 62.9° | 58.8° |
C16 | C15 | H151 | H152 | 118.9° | 120.0° |
C15 | C16 | H161 | H162 | 118.5° | 120.1° |
C15 | C14 | C13 | C12 | 57.6° | 61.4° |
C15 | C14 | C13 | C17 | 121.5° | 120.0° |
C15 | C14 | C13 | O30 | 118.9° | 120.0° |
C15 | C14 | C17 | O30 | 119.0° | 120.0° |
C15 | C14 | C17 | N18 | 73.8° | 60.0° |
C15 | C14 | C13 | H131 | 177.8° | 178.7° |
C15 | C14 | C13 | H132 | 62.7° | 58.5° |
C14 | C15 | H151 | H152 | 118.9° | 120.1° |
C14 | C15 | C16 | H161 | 173.3° | 174.3° |
C14 | C15 | C16 | H162 | 67.7° | 65.4° |
C15 | C14 | C17 | H172 | 166.2° | 180.0° |
C15 | C14 | C17 | H171 | 46.2° | 60.0° |
C15 | C14 | O30 | H301 | 180.0° | 59.9° |
C12 | C13 | C14 | H131 | 120.2° | 119.9° |
C12 | C13 | C14 | H132 | 120.2° | 119.9° |
C12 | C13 | C14 | C17 | 179.1° | 178.6° |
C12 | C13 | C14 | O30 | 61.3° | 58.7° |
C13 | C12 | H122 | H121 | 118.9° | 120.3° |
C12 | C13 | H131 | H132 | 119.4° | 120.0° |
C13 | C14 | C17 | O30 | 118.5° | 119.9° |
C13 | C14 | C17 | N18 | 163.7° | 180.0° |
C14 | C13 | C12 | H122 | 63.6° | 65.2° |
C14 | C13 | C12 | H121 | 177.2° | 174.4° |
C14 | C13 | H131 | H132 | 119.4° | 120.2° |
C13 | C14 | C15 | H151 | 64.8° | 178.7° |
C13 | C14 | C15 | H152 | 175.9° | 58.6° |
C13 | C14 | C17 | H172 | 43.7° | 60.0° |
C13 | C14 | C17 | H171 | 76.3° | 60.0° |
C13 | C14 | O30 | H301 | 59.4° | 180.0° |
O28 | C27 | N18 | C17 | 0.1° | 0.0° |
O28 | C27 | N18 | C26 | 179.7° | 179.8° |
O28 | C27 | C26 | C25 | 0.2° | 0.1° |
O28 | C27 | N18 | C19 | 180.0° | 179.7° |
O28 | C27 | C26 | C21 | 179.8° | 179.8° |
C14 | C17 | N18 | H172 | 120.0° | 120.0° |
C14 | C17 | N18 | H171 | 120.0° | 120.0° |
C14 | C17 | N18 | C27 | 95.5° | 90.3° |
C14 | C17 | N18 | C19 | 84.6° | 90.0° |
C17 | C14 | C13 | H131 | 60.7° | 58.7° |
C17 | C14 | C13 | H132 | 58.8° | 61.5° |
C17 | C14 | C15 | H151 | 57.0° | 58.7° |
C17 | C14 | C15 | H152 | 62.3° | 61.4° |
C14 | C17 | H172 | H171 | 120.0° | 120.0° |
C17 | C14 | O30 | H301 | 60.4° | 60.1° |
O30 | C14 | C17 | N18 | 45.2° | 60.1° |
O30 | C14 | C13 | H131 | 58.9° | 61.2° |
O30 | C14 | C13 | H132 | 178.5° | 178.6° |
O30 | C14 | C15 | H151 | 176.7° | 61.3° |
O30 | C14 | C15 | H152 | 57.4° | 178.6° |
O30 | C14 | C17 | H172 | 74.8° | 59.9° |
O30 | C14 | C17 | H171 | 165.2° | 180.0° |
C17 | N18 | C27 | C19 | 179.9° | 179.7° |
C17 | N18 | C27 | C26 | 179.8° | 179.8° |
C17 | N18 | C19 | N20 | 179.7° | 180.0° |
N18 | C17 | H172 | H171 | 120.0° | 120.1° |
C17 | N18 | C19 | H191 | 0.3° | 0.1° |
N18 | C27 | C26 | C25 | 179.9° | 179.7° |
N18 | C27 | C26 | C21 | 0.2° | 0.4° |
C27 | N18 | C19 | N20 | 0.3° | 0.3° |
C27 | N18 | C17 | H172 | 144.5° | 149.7° |
C27 | N18 | C17 | H171 | 24.5° | 29.7° |
C27 | N18 | C19 | H191 | 179.7° | 179.7° |
C27 | C26 | C25 | C21 | 180.0° | 179.8° |
C27 | C26 | C25 | C24 | 179.9° | 179.8° |
C26 | C27 | N18 | C19 | 0.3° | 0.5° |
C27 | C26 | C21 | N20 | 0.1° | 0.2° |
C27 | C26 | C21 | C22 | 180.0° | 179.8° |
C27 | C26 | C25 | H251 | 0.1° | 0.1° |
C26 | C25 | C24 | H251 | 180.0° | 179.9° |
C26 | C25 | C24 | C23 | 0.0° | 0.0° |
C25 | C26 | C21 | N20 | 180.0° | 180.0° |
C25 | C26 | C21 | C22 | 0.0° | 0.1° |
C26 | C25 | C24 | H241 | 180.0° | 180.0° |
C24 | C25 | C26 | C21 | 0.0° | 0.1° |
C25 | C24 | C23 | H241 | 180.0° | 180.0° |
C25 | C24 | C23 | C22 | 0.0° | 0.0° |
C25 | C24 | C23 | CL1 | 180.0° | 180.0° |
N18 | C19 | N20 | H191 | 180.0° | 180.0° |
N18 | C19 | N20 | C21 | 0.2° | 0.0° |
C19 | N18 | C17 | H172 | 35.4° | 29.9° |
C19 | N18 | C17 | H171 | 155.4° | 150.0° |
C26 | C21 | N20 | C19 | 0.1° | 0.0° |
C26 | C21 | N20 | C22 | 180.0° | 179.9° |
C26 | C21 | C22 | C23 | 0.0° | 0.1° |
C26 | C21 | C22 | H221 | 180.0° | 180.0° |
C21 | C26 | C25 | H251 | 180.0° | 179.9° |
C24 | C23 | C22 | C21 | 0.0° | 0.0° |
C24 | C23 | C22 | CL1 | 180.0° | 180.0° |
C24 | C23 | C22 | H221 | 180.0° | 179.9° |
C23 | C24 | C25 | H251 | 180.0° | 179.9° |
C19 | N20 | C21 | C22 | 179.9° | 180.0° |
N20 | C21 | C22 | C23 | 180.0° | 180.0° |
C21 | N20 | C19 | H191 | 179.8° | 180.0° |
N20 | C21 | C22 | H221 | 0.0° | 0.1° |
C21 | C22 | C23 | H221 | 180.0° | 179.9° |
C21 | C22 | C23 | CL1 | 180.0° | 179.9° |
C22 | C23 | C24 | H241 | 180.0° | 180.0° |
CL1 | C23 | C22 | H221 | 0.0° | 0.0° |
CL1 | C23 | C24 | H241 | 0.0° | 0.0° |
H011 | C01 | C02 | H021 | 0.1° | 0.1° |
H011 | C01 | C06 | H061 | 0.2° | 0.1° |
H021 | C02 | C03 | H031 | 0.2° | 0.1° |
H051 | C05 | C06 | H061 | 0.4° | 0.2° |
H072 | C07 | C08 | H081 | 45.5° | 180.0° |
H072 | C07 | C08 | H082 | 73.8° | 60.0° |
H071 | C07 | C08 | H081 | 164.7° | 60.0° |
H071 | C07 | C08 | H082 | 45.4° | 180.0° |
H122 | C12 | C13 | H131 | 56.7° | 54.7° |
H122 | C12 | C13 | H132 | 176.2° | 174.8° |
H121 | C12 | C13 | H131 | 62.6° | 65.6° |
H121 | C12 | C13 | H132 | 57.0° | 54.5° |
H151 | C15 | C16 | H161 | 53.0° | 65.6° |
H151 | C15 | C16 | H162 | 172.0° | 54.6° |
H152 | C15 | C16 | H161 | 66.3° | 54.4° |
H152 | C15 | C16 | H162 | 52.6° | 174.6° |
H241 | C24 | C25 | H251 | 0.0° | 0.1° |