7SD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N05 | C04 | sing | 1.39Å | 1.45Å | |
C04 | N06 | doub | 1.32Å | 1.26Å | Aromatic |
C04 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
N06 | C07 | sing | 1.32Å | 1.34Å | Aromatic |
C03 | C02 | doub | 1.38Å | 1.41Å | Aromatic |
C07 | C08 | sing | 1.51Å | 1.50Å | |
C07 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
C02 | C09 | sing | 1.39Å | 1.33Å | Aromatic |
C02 | C01 | sing | 1.51Å | 1.53Å | |
C09 | C10 | sing | 1.51Å | 1.56Å | |
C10 | N11 | sing | 1.46Å | 1.42Å | |
O13 | C12 | doub | 1.22Å | 1.22Å | |
N11 | C12 | sing | 1.35Å | 1.36Å | |
C12 | C14 | sing | 1.47Å | 1.55Å | |
C14 | C15 | sing | 1.41Å | 1.33Å | Aromatic |
C14 | C31 | doub | 1.38Å | 1.37Å | Aromatic |
C15 | N16 | doub | 1.30Å | 1.30Å | Aromatic |
C31 | N17 | sing | 1.34Å | 1.29Å | Aromatic |
N16 | N17 | sing | 1.40Å | 1.30Å | Aromatic |
N17 | C18 | sing | 1.46Å | 1.42Å | |
C18 | C19 | sing | 1.51Å | 1.52Å | |
C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.33Å | Aromatic |
C19 | C30 | sing | 1.38Å | 1.34Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C29 | sing | 1.38Å | 1.35Å | Aromatic |
C22 | C23 | sing | 1.51Å | 1.53Å | |
C23 | N24 | sing | 1.46Å | 1.45Å | |
C25 | N24 | sing | 1.35Å | 1.29Å | Aromatic |
C25 | C26 | doub | 1.35Å | 1.40Å | Aromatic |
N24 | N28 | sing | 1.40Å | 1.32Å | Aromatic |
C26 | C27 | sing | 1.40Å | 1.34Å | Aromatic |
N28 | C27 | doub | 1.31Å | 1.32Å | Aromatic |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
N05 | H052 | sing | 0.97Å | 1.00Å | |
N05 | H051 | sing | 0.97Å | 1.00Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
C29 | H291 | sing | 1.08Å | 1.08Å | |
C31 | H311 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C08 | H083 | sing | 1.09Å | 1.10Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
N11 | H111 | sing | 0.97Å | 1.00Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
C30 | H301 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N05 | C04 | N06 | 119.0° | 119.7° |
N05 | C04 | C03 | 120.3° | 119.8° |
C04 | N05 | H052 | 109.5° | 120.1° |
C04 | N05 | H051 | 109.5° | 120.0° |
N06 | C04 | C03 | 120.7° | 120.6° |
C04 | N06 | C07 | 121.7° | 121.6° |
C04 | C03 | C02 | 120.2° | 119.1° |
C04 | C03 | H031 | 119.9° | 120.4° |
N06 | C07 | C08 | 117.0° | 119.6° |
N06 | C07 | C09 | 120.5° | 120.8° |
C03 | C02 | C09 | 118.0° | 118.5° |
C03 | C02 | C01 | 120.9° | 120.8° |
C02 | C03 | H031 | 119.9° | 120.5° |
C08 | C07 | C09 | 122.5° | 119.6° |
C07 | C08 | H083 | 109.5° | 109.5° |
C07 | C08 | H082 | 109.4° | 109.5° |
C07 | C08 | H081 | 109.5° | 109.5° |
C07 | C09 | C02 | 118.9° | 119.3° |
C07 | C09 | C10 | 121.3° | 120.3° |
C09 | C02 | C01 | 121.1° | 120.7° |
C02 | C09 | C10 | 119.8° | 120.4° |
C02 | C01 | H011 | 109.5° | 109.5° |
C02 | C01 | H013 | 109.4° | 109.4° |
C02 | C01 | H012 | 109.4° | 109.4° |
C09 | C10 | N11 | 114.9° | 109.5° |
C09 | C10 | H101 | 108.1° | 109.5° |
C09 | C10 | H102 | 108.1° | 109.4° |
C10 | N11 | C12 | 122.8° | 120.1° |
N11 | C10 | H101 | 108.1° | 109.5° |
N11 | C10 | H102 | 108.1° | 109.4° |
C10 | N11 | H111 | 118.6° | 120.0° |
O13 | C12 | N11 | 120.8° | 120.0° |
O13 | C12 | C14 | 121.2° | 120.0° |
N11 | C12 | C14 | 118.0° | 120.0° |
C12 | N11 | H111 | 118.6° | 120.0° |
C12 | C14 | C15 | 127.3° | 126.4° |
C12 | C14 | C31 | 128.8° | 126.4° |
C15 | C14 | C31 | 103.9° | 107.2° |
C14 | C15 | N16 | 109.0° | 108.0° |
C14 | C15 | H151 | 125.5° | 126.0° |
C14 | C31 | N17 | 109.3° | 107.4° |
C14 | C31 | H311 | 125.3° | 126.3° |
C15 | N16 | N17 | 109.7° | 108.9° |
N16 | C15 | H151 | 125.5° | 126.0° |
C31 | N17 | N16 | 108.0° | 108.5° |
C31 | N17 | C18 | 128.8° | 125.7° |
N17 | C31 | H311 | 125.3° | 126.3° |
N16 | N17 | C18 | 123.2° | 125.8° |
N17 | C18 | C19 | 106.9° | 109.5° |
N17 | C18 | H181 | 110.1° | 109.5° |
N17 | C18 | H182 | 110.1° | 109.5° |
C18 | C19 | C20 | 121.4° | 120.0° |
C18 | C19 | C30 | 119.7° | 120.0° |
C19 | C18 | H181 | 110.1° | 109.4° |
C19 | C18 | H182 | 110.1° | 109.5° |
C19 | C20 | C21 | 119.8° | 120.0° |
C20 | C19 | C30 | 118.8° | 120.0° |
C19 | C20 | H201 | 120.1° | 120.0° |
C20 | C21 | C22 | 121.2° | 120.0° |
C21 | C20 | H201 | 120.1° | 120.0° |
C20 | C21 | H211 | 119.4° | 120.0° |
C19 | C30 | C29 | 120.8° | 120.0° |
C19 | C30 | H301 | 119.6° | 120.0° |
C21 | C22 | C29 | 118.8° | 120.0° |
C21 | C22 | C23 | 119.2° | 120.1° |
C22 | C21 | H211 | 119.4° | 120.0° |
C30 | C29 | C22 | 120.6° | 120.0° |
C30 | C29 | H291 | 119.7° | 120.0° |
C29 | C30 | H301 | 119.6° | 120.0° |
C29 | C22 | C23 | 122.0° | 120.0° |
C22 | C29 | H291 | 119.7° | 120.0° |
C22 | C23 | N24 | 107.9° | 109.5° |
C22 | C23 | H232 | 109.9° | 109.4° |
C22 | C23 | H231 | 109.9° | 109.5° |
C23 | N24 | C25 | 127.0° | 126.1° |
C23 | N24 | N28 | 123.6° | 126.0° |
N24 | C23 | H232 | 109.9° | 109.5° |
N24 | C23 | H231 | 109.8° | 109.5° |
N24 | C25 | C26 | 107.3° | 107.8° |
C25 | N24 | N28 | 109.4° | 107.9° |
N24 | C25 | H251 | 126.4° | 126.1° |
C25 | C26 | C27 | 106.3° | 107.9° |
C25 | C26 | H261 | 126.9° | 126.1° |
C26 | C25 | H251 | 126.4° | 126.1° |
N24 | N28 | C27 | 109.7° | 108.2° |
C26 | C27 | N28 | 107.4° | 108.2° |
C27 | C26 | H261 | 126.9° | 126.0° |
C26 | C27 | H271 | 126.3° | 125.9° |
N28 | C27 | H271 | 126.3° | 125.9° |
H011 | C01 | H013 | 109.5° | 109.5° |
H011 | C01 | H012 | 109.5° | 109.6° |
H013 | C01 | H012 | 109.5° | 109.5° |
H052 | N05 | H051 | 109.4° | 120.0° |
H101 | C10 | H102 | 109.4° | 109.5° |
H181 | C18 | H182 | 109.5° | 109.5° |
H232 | C23 | H231 | 109.5° | 109.5° |
H083 | C08 | H082 | 109.5° | 109.5° |
H083 | C08 | H081 | 109.5° | 109.4° |
H082 | C08 | H081 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N05 | C04 | N06 | C03 | 179.9° | 179.8° |
N05 | C04 | N06 | C07 | 179.1° | 180.0° |
N05 | C04 | C03 | C02 | 179.9° | 179.7° |
C04 | N05 | H052 | H051 | 120.0° | 180.0° |
N05 | C04 | C03 | H031 | 0.1° | 0.2° |
N06 | C04 | C03 | C02 | 0.3° | 0.1° |
C04 | N06 | C07 | C08 | 179.7° | 180.0° |
C04 | N06 | C07 | C09 | 1.4° | 0.5° |
N06 | C04 | N05 | H052 | 0.0° | 0.1° |
N06 | C04 | N05 | H051 | 120.0° | 179.9° |
N06 | C04 | C03 | H031 | 179.8° | 180.0° |
C03 | C04 | N06 | C07 | 1.0° | 0.2° |
C04 | C03 | C02 | H031 | 180.0° | 179.9° |
C04 | C03 | C02 | C09 | 0.1° | 0.1° |
C04 | C03 | C02 | C01 | 179.9° | 179.7° |
C03 | C04 | N05 | H052 | 179.9° | 179.7° |
C03 | C04 | N05 | H051 | 60.1° | 0.3° |
N06 | C07 | C08 | C09 | 178.8° | 179.5° |
N06 | C07 | C09 | C02 | 1.1° | 0.4° |
N06 | C07 | C09 | C10 | 179.7° | 179.5° |
N06 | C07 | C08 | H083 | 0.0° | 89.6° |
N06 | C07 | C08 | H082 | 120.0° | 30.5° |
N06 | C07 | C08 | H081 | 120.0° | 150.5° |
C03 | C02 | C09 | C07 | 0.4° | 0.2° |
C03 | C02 | C09 | C01 | 179.9° | 179.8° |
C03 | C02 | C09 | C10 | 179.6° | 179.8° |
C03 | C02 | C01 | H011 | 90.1° | 90.2° |
C03 | C02 | C01 | H013 | 150.0° | 29.8° |
C03 | C02 | C01 | H012 | 30.0° | 149.7° |
C08 | C07 | C09 | C02 | 179.9° | 180.0° |
C08 | C07 | C09 | C10 | 0.9° | 0.0° |
C07 | C08 | H083 | H082 | 120.0° | 120.0° |
C07 | C08 | H083 | H081 | 120.0° | 119.9° |
C07 | C08 | H082 | H081 | 120.0° | 120.0° |
C07 | C09 | C02 | C10 | 179.2° | 179.9° |
C07 | C09 | C02 | C01 | 179.7° | 180.0° |
C07 | C09 | C10 | N11 | 97.0° | 90.0° |
C07 | C09 | C10 | H101 | 142.2° | 30.0° |
C07 | C09 | C10 | H102 | 23.8° | 150.0° |
C09 | C07 | C08 | H083 | 178.8° | 90.0° |
C09 | C07 | C08 | H082 | 58.8° | 150.0° |
C09 | C07 | C08 | H081 | 61.2° | 30.0° |
C02 | C09 | C10 | N11 | 83.8° | 89.9° |
C09 | C02 | C01 | H011 | 90.0° | 90.0° |
C09 | C02 | C01 | H013 | 30.0° | 150.1° |
C09 | C02 | C01 | H012 | 150.0° | 30.1° |
C02 | C09 | C10 | H101 | 37.0° | 150.1° |
C02 | C09 | C10 | H102 | 155.4° | 30.1° |
C09 | C02 | C03 | H031 | 179.9° | 180.0° |
C01 | C02 | C09 | C10 | 0.5° | 0.1° |
C02 | C01 | H011 | H013 | 120.0° | 119.9° |
C02 | C01 | H011 | H012 | 120.0° | 120.0° |
C02 | C01 | H013 | H012 | 120.0° | 119.9° |
C01 | C02 | C03 | H031 | 0.1° | 0.2° |
C09 | C10 | N11 | H101 | 120.8° | 120.1° |
C09 | C10 | N11 | H102 | 120.8° | 120.0° |
C09 | C10 | N11 | C12 | 121.3° | 180.0° |
C09 | C10 | H101 | H102 | 117.5° | 120.0° |
C09 | C10 | N11 | H111 | 58.7° | 0.1° |
C10 | N11 | C12 | O13 | 3.2° | 0.0° |
C10 | N11 | C12 | H111 | 180.0° | 180.0° |
C10 | N11 | C12 | C14 | 179.4° | 180.0° |
N11 | C10 | H101 | H102 | 117.5° | 120.0° |
O13 | C12 | N11 | C14 | 177.4° | 179.9° |
O13 | C12 | C14 | C15 | 6.3° | 180.0° |
O13 | C12 | C14 | C31 | 173.8° | 0.3° |
O13 | C12 | N11 | H111 | 176.8° | 180.0° |
N11 | C12 | C14 | C15 | 176.4° | 0.0° |
N11 | C12 | C14 | C31 | 3.5° | 179.7° |
C12 | N11 | C10 | H101 | 0.5° | 60.0° |
C12 | N11 | C10 | H102 | 117.9° | 60.0° |
C12 | C14 | C15 | C31 | 179.9° | 179.8° |
C12 | C14 | C15 | N16 | 179.8° | 179.9° |
C12 | C14 | C31 | N17 | 178.8° | 180.0° |
C12 | C14 | C15 | H151 | 0.1° | 0.0° |
C12 | C14 | C31 | H311 | 1.2° | 0.0° |
C14 | C12 | N11 | H111 | 0.6° | 0.0° |
C14 | C15 | N16 | H151 | 180.0° | 179.9° |
C15 | C14 | C31 | N17 | 1.3° | 0.3° |
C14 | C15 | N16 | N17 | 0.9° | 0.2° |
C15 | C14 | C31 | H311 | 178.7° | 179.8° |
C31 | C14 | C15 | N16 | 0.2° | 0.3° |
C14 | C31 | N17 | H311 | 180.0° | 179.9° |
C14 | C31 | N17 | N16 | 1.8° | 0.2° |
C14 | C31 | N17 | C18 | 179.7° | 180.0° |
C31 | C14 | C15 | H151 | 179.8° | 179.8° |
C15 | N16 | N17 | C31 | 1.7° | 0.0° |
C15 | N16 | N17 | C18 | 179.7° | 179.8° |
C31 | N17 | N16 | C18 | 178.6° | 179.8° |
C31 | N17 | C18 | C19 | 84.1° | 125.0° |
C31 | N17 | C18 | H181 | 156.3° | 5.1° |
C31 | N17 | C18 | H182 | 35.5° | 115.0° |
N16 | N17 | C18 | C19 | 97.6° | 55.2° |
N17 | N16 | C15 | H151 | 179.1° | 179.9° |
N16 | N17 | C18 | H181 | 22.0° | 175.1° |
N16 | N17 | C18 | H182 | 142.8° | 64.8° |
N16 | N17 | C31 | H311 | 178.2° | 179.9° |
N17 | C18 | C19 | H181 | 119.6° | 120.0° |
N17 | C18 | C19 | H182 | 119.6° | 120.0° |
N17 | C18 | C19 | C20 | 108.0° | 89.7° |
N17 | C18 | C19 | C30 | 70.9° | 90.0° |
N17 | C18 | H181 | H182 | 121.2° | 120.0° |
C18 | N17 | C31 | H311 | 0.3° | 0.1° |
C18 | C19 | C20 | C30 | 178.9° | 179.7° |
C18 | C19 | C20 | C21 | 179.9° | 180.0° |
C18 | C19 | C30 | C29 | 178.9° | 180.0° |
C19 | C18 | H181 | H182 | 121.2° | 120.0° |
C18 | C19 | C20 | H201 | 0.1° | 0.0° |
C18 | C19 | C30 | H301 | 1.1° | 0.0° |
C19 | C20 | C21 | H201 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 1.7° | 0.0° |
C20 | C19 | C30 | C29 | 0.0° | 0.3° |
C20 | C19 | C18 | H181 | 132.4° | 30.2° |
C20 | C19 | C18 | H182 | 11.6° | 150.3° |
C19 | C20 | C21 | H211 | 178.3° | 180.0° |
C20 | C19 | C30 | H301 | 180.0° | 179.7° |
C21 | C20 | C19 | C30 | 1.0° | 0.3° |
C20 | C21 | C22 | H211 | 180.0° | 180.0° |
C20 | C21 | C22 | C29 | 1.4° | 0.2° |
C20 | C21 | C22 | C23 | 179.2° | 180.0° |
C19 | C30 | C29 | H301 | 180.0° | 180.0° |
C19 | C30 | C29 | C22 | 0.3° | 0.1° |
C30 | C19 | C18 | H181 | 48.6° | 150.1° |
C30 | C19 | C18 | H182 | 169.5° | 30.0° |
C30 | C19 | C20 | H201 | 179.0° | 179.7° |
C19 | C30 | C29 | H291 | 179.7° | 180.0° |
C21 | C22 | C29 | C30 | 0.4° | 0.2° |
C21 | C22 | C29 | C23 | 179.3° | 179.8° |
C21 | C22 | C23 | N24 | 44.7° | 90.2° |
C22 | C21 | C20 | H201 | 178.3° | 180.0° |
C21 | C22 | C23 | H232 | 75.1° | 29.8° |
C21 | C22 | C23 | H231 | 164.4° | 149.7° |
C21 | C22 | C29 | H291 | 179.6° | 179.7° |
C30 | C29 | C22 | H291 | 180.0° | 179.9° |
C30 | C29 | C22 | C23 | 179.7° | 180.0° |
C29 | C22 | C23 | N24 | 134.7° | 90.0° |
C29 | C22 | C23 | H232 | 105.6° | 150.0° |
C29 | C22 | C23 | H231 | 14.9° | 30.0° |
C29 | C22 | C21 | H211 | 178.6° | 179.8° |
C22 | C29 | C30 | H301 | 179.7° | 179.9° |
C22 | C23 | N24 | H232 | 119.8° | 119.9° |
C22 | C23 | N24 | H231 | 119.7° | 120.0° |
C22 | C23 | N24 | C25 | 115.7° | 124.5° |
C22 | C23 | N24 | N28 | 62.8° | 55.1° |
C22 | C23 | H232 | H231 | 120.8° | 120.0° |
C23 | C22 | C29 | H291 | 0.3° | 0.0° |
C23 | C22 | C21 | H211 | 0.8° | 0.0° |
C23 | N24 | C25 | N28 | 178.7° | 179.7° |
C23 | N24 | C25 | C26 | 178.2° | 179.9° |
C23 | N24 | N28 | C27 | 178.7° | 180.0° |
N24 | C23 | H232 | H231 | 120.7° | 120.1° |
C23 | N24 | C25 | H251 | 1.7° | 0.3° |
N24 | C25 | C26 | H251 | 180.0° | 179.8° |
N24 | C25 | C26 | C27 | 0.7° | 0.0° |
C25 | N24 | N28 | C27 | 0.1° | 0.4° |
C25 | N24 | C23 | H232 | 4.1° | 4.6° |
C25 | N24 | C23 | H231 | 124.5° | 115.5° |
N24 | C25 | C26 | H261 | 179.3° | 179.8° |
C26 | C25 | N24 | N28 | 0.5° | 0.2° |
C25 | C26 | C27 | H261 | 180.0° | 179.8° |
C25 | C26 | C27 | N28 | 0.6° | 0.2° |
C25 | C26 | C27 | H271 | 179.3° | 179.8° |
N24 | N28 | C27 | C26 | 0.4° | 0.4° |
N28 | N24 | C23 | H232 | 177.4° | 175.0° |
N28 | N24 | C23 | H231 | 56.9° | 64.9° |
N24 | N28 | C27 | H271 | 179.6° | 179.6° |
N28 | N24 | C25 | H251 | 179.6° | 180.0° |
C26 | C27 | N28 | H271 | 180.0° | 180.0° |
C27 | C26 | C25 | H251 | 179.4° | 179.8° |
N28 | C27 | C26 | H261 | 179.3° | 180.0° |
H011 | C01 | H013 | H012 | 120.0° | 120.1° |
H101 | C10 | N11 | H111 | 179.5° | 120.0° |
H102 | C10 | N11 | H111 | 62.1° | 120.0° |
H201 | C20 | C21 | H211 | 1.7° | 0.0° |
H261 | C26 | C27 | H271 | 0.7° | 0.0° |
H261 | C26 | C25 | H251 | 0.7° | 0.0° |
H291 | C29 | C30 | H301 | 0.3° | 0.0° |
H083 | C08 | H082 | H081 | 120.0° | 120.0° |