IDN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.39Å | 1.47Å | Aromatic |
C01 | N06 | doub | 1.33Å | 1.39Å | Aromatic |
C01 | N19 | sing | 1.39Å | 1.39Å | |
C02 | C03 | doub | 1.37Å | 1.45Å | Aromatic |
C02 | C25 | sing | 1.51Å | 1.54Å | |
C03 | C04 | sing | 1.41Å | 1.44Å | Aromatic |
C03 | H03 | sing | 1.08Å | 1.10Å | |
C04 | C05 | doub | 1.40Å | 1.46Å | Aromatic |
C04 | C07 | sing | 1.47Å | 1.48Å | |
C05 | N06 | sing | 1.32Å | 1.41Å | Aromatic |
C05 | H05 | sing | 1.08Å | 1.10Å | |
C07 | C08 | doub | 1.35Å | 1.39Å | |
C07 | H07 | sing | 1.08Å | 1.10Å | |
C08 | C09 | sing | 1.46Å | 1.52Å | |
C08 | H08 | sing | 1.08Å | 1.10Å | |
C09 | O10 | doub | 1.22Å | 1.24Å | |
C09 | N11 | sing | 1.35Å | 1.43Å | |
N11 | C12 | sing | 1.46Å | 1.47Å | |
N11 | C13 | sing | 1.47Å | 1.49Å | |
C12 | H121 | sing | 1.09Å | 1.12Å | |
C12 | H122 | sing | 1.09Å | 1.11Å | |
C12 | H123 | sing | 1.09Å | 1.11Å | |
C13 | C14 | sing | 1.51Å | 1.51Å | |
C13 | H131 | sing | 1.09Å | 1.12Å | |
C13 | H132 | sing | 1.09Å | 1.12Å | |
C14 | C15 | doub | 1.34Å | 1.41Å | Aromatic |
C14 | C18 | sing | 1.46Å | 1.45Å | Aromatic |
C15 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.10Å | |
N16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
N16 | C20 | sing | 1.46Å | 1.49Å | |
C17 | C18 | sing | 1.41Å | 1.47Å | Aromatic |
C17 | C23 | doub | 1.39Å | 1.44Å | Aromatic |
C18 | C24 | doub | 1.40Å | 1.44Å | Aromatic |
N19 | C27 | sing | 1.34Å | 1.40Å | |
N19 | H19 | sing | 0.97Å | 1.02Å | |
C20 | H201 | sing | 1.09Å | 1.12Å | |
C20 | H202 | sing | 1.09Å | 1.12Å | |
C20 | H203 | sing | 1.09Å | 1.11Å | |
C21 | C22 | doub | 1.39Å | 1.45Å | Aromatic |
C21 | C24 | sing | 1.37Å | 1.45Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.10Å | |
C22 | C23 | sing | 1.38Å | 1.45Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.10Å | |
C23 | H23 | sing | 1.08Å | 1.10Å | |
C24 | H24 | sing | 1.08Å | 1.10Å | |
C25 | C26 | sing | 1.53Å | 1.57Å | |
C25 | H251 | sing | 1.09Å | 1.12Å | |
C25 | H252 | sing | 1.09Å | 1.12Å | |
C26 | C27 | sing | 1.51Å | 1.57Å | |
C26 | H261 | sing | 1.09Å | 1.12Å | |
C26 | H262 | sing | 1.09Å | 1.12Å | |
C27 | O28 | doub | 1.21Å | 1.23Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | N06 | 122.2° | 120.6° |
C02 | C01 | N19 | 119.9° | 119.6° |
C01 | C02 | C03 | 117.7° | 119.7° |
C01 | C02 | C25 | 119.3° | 120.1° |
N06 | C01 | N19 | 117.9° | 119.7° |
C01 | N06 | C05 | 119.1° | 121.8° |
C01 | N19 | C27 | 126.3° | 120.7° |
C01 | N19 | H19 | 116.6° | 119.7° |
C03 | C02 | C25 | 123.0° | 120.2° |
C02 | C03 | C04 | 121.1° | 118.5° |
C02 | C03 | H03 | 119.6° | 120.8° |
C02 | C25 | C26 | 113.5° | 109.5° |
C02 | C25 | H251 | 110.8° | 109.5° |
C02 | C25 | H252 | 110.7° | 109.5° |
C04 | C03 | H03 | 119.3° | 120.8° |
C03 | C04 | C05 | 117.2° | 118.8° |
C03 | C04 | C07 | 118.9° | 120.6° |
C05 | C04 | C07 | 123.9° | 120.6° |
C04 | C05 | N06 | 122.8° | 120.6° |
C04 | C05 | H05 | 120.5° | 119.7° |
C04 | C07 | C08 | 126.7° | 120.0° |
C04 | C07 | H07 | 120.1° | 120.0° |
N06 | C05 | H05 | 116.8° | 119.7° |
C08 | C07 | H07 | 113.1° | 120.0° |
C07 | C08 | C09 | 119.4° | 120.0° |
C07 | C08 | H08 | 116.0° | 120.0° |
C09 | C08 | H08 | 124.6° | 120.0° |
C08 | C09 | O10 | 113.8° | 120.0° |
C08 | C09 | N11 | 122.2° | 120.0° |
O10 | C09 | N11 | 124.0° | 120.0° |
C09 | N11 | C12 | 117.0° | 120.0° |
C09 | N11 | C13 | 126.1° | 120.0° |
C12 | N11 | C13 | 116.8° | 120.0° |
N11 | C12 | H121 | 117.0° | 109.5° |
N11 | C12 | H122 | 109.5° | 109.5° |
N11 | C12 | H123 | 109.4° | 109.4° |
N11 | C13 | C14 | 110.3° | 109.5° |
N11 | C13 | H131 | 112.0° | 109.4° |
N11 | C13 | H132 | 112.0° | 109.5° |
H121 | C12 | H122 | 109.4° | 109.5° |
H121 | C12 | H123 | 109.5° | 109.4° |
H122 | C12 | H123 | 100.7° | 109.4° |
C14 | C13 | H131 | 111.9° | 109.5° |
C14 | C13 | H132 | 111.9° | 109.5° |
C13 | C14 | C15 | 125.5° | 126.5° |
C13 | C14 | C18 | 127.3° | 126.5° |
H131 | C13 | H132 | 98.5° | 109.5° |
C15 | C14 | C18 | 107.2° | 107.0° |
C14 | C15 | N16 | 110.8° | 109.9° |
C14 | C15 | H15 | 125.6° | 125.0° |
C14 | C18 | C17 | 106.2° | 106.0° |
C14 | C18 | C24 | 133.3° | 134.1° |
N16 | C15 | H15 | 123.6° | 125.0° |
C15 | N16 | C17 | 108.8° | 109.9° |
C15 | N16 | C20 | 126.6° | 125.1° |
C17 | N16 | C20 | 124.6° | 125.1° |
N16 | C17 | C18 | 106.9° | 107.2° |
N16 | C17 | C23 | 134.1° | 133.5° |
N16 | C20 | H201 | 126.6° | 109.5° |
N16 | C20 | H202 | 106.2° | 109.5° |
N16 | C20 | H203 | 106.2° | 109.5° |
C18 | C17 | C23 | 119.0° | 119.3° |
C17 | C18 | C24 | 120.5° | 119.9° |
C17 | C23 | C22 | 120.6° | 119.8° |
C17 | C23 | H23 | 119.4° | 120.1° |
C18 | C24 | C21 | 119.9° | 119.8° |
C18 | C24 | H24 | 119.5° | 120.1° |
C27 | N19 | H19 | 117.1° | 119.6° |
N19 | C27 | C26 | 116.8° | 120.9° |
N19 | C27 | O28 | 122.5° | 119.6° |
H201 | C20 | H202 | 106.2° | 109.5° |
H201 | C20 | H203 | 106.2° | 109.5° |
H202 | C20 | H203 | 103.3° | 109.5° |
C22 | C21 | C24 | 120.3° | 120.5° |
C22 | C21 | H21 | 119.7° | 119.7° |
C21 | C22 | C23 | 119.8° | 120.6° |
C21 | C22 | H22 | 119.9° | 119.7° |
C24 | C21 | H21 | 120.1° | 119.7° |
C21 | C24 | H24 | 120.6° | 120.1° |
C23 | C22 | H22 | 120.3° | 119.7° |
C22 | C23 | H23 | 120.0° | 120.1° |
C26 | C25 | H251 | 110.7° | 109.4° |
C26 | C25 | H252 | 110.7° | 109.5° |
C25 | C26 | C27 | 113.5° | 109.8° |
C25 | C26 | H261 | 110.8° | 109.5° |
C25 | C26 | H262 | 110.7° | 109.5° |
H251 | C25 | H252 | 99.6° | 109.5° |
C27 | C26 | H261 | 110.8° | 109.4° |
C27 | C26 | H262 | 110.8° | 109.4° |
C26 | C27 | O28 | 120.6° | 119.6° |
H261 | C26 | H262 | 99.5° | 109.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | N06 | N19 | 179.5° | 180.0° |
C01 | C02 | C03 | C25 | 179.7° | 179.7° |
C01 | C02 | C03 | C04 | 0.2° | 0.5° |
C01 | C02 | C03 | H03 | 179.9° | 179.7° |
C02 | C01 | N06 | C05 | 0.3° | 0.1° |
C02 | C01 | N19 | C27 | 11.9° | 18.6° |
C02 | C01 | N19 | H19 | 168.1° | 161.5° |
C01 | C02 | C25 | C26 | 24.2° | 33.9° |
C01 | C02 | C25 | H251 | 101.1° | 153.8° |
C01 | C02 | C25 | H252 | 149.4° | 86.2° |
N06 | C01 | C02 | C03 | 0.3° | 0.3° |
N06 | C01 | C02 | C25 | 180.0° | 180.0° |
C01 | N06 | C05 | C04 | 0.1° | 0.1° |
C01 | N06 | C05 | H05 | 179.9° | 180.0° |
N06 | C01 | N19 | C27 | 168.6° | 161.4° |
N06 | C01 | N19 | H19 | 11.4° | 18.5° |
N19 | C01 | C02 | C03 | 179.7° | 179.7° |
N19 | C01 | C02 | C25 | 0.6° | 0.0° |
N19 | C01 | N06 | C05 | 179.8° | 179.9° |
C01 | N19 | C27 | H19 | 180.0° | 179.9° |
C01 | N19 | C27 | C26 | 3.9° | 0.7° |
C01 | N19 | C27 | O28 | 179.0° | 179.3° |
C02 | C03 | C04 | H03 | 179.9° | 179.8° |
C02 | C03 | C04 | C05 | 0.5° | 0.5° |
C02 | C03 | C04 | C07 | 179.3° | 179.8° |
C03 | C02 | C25 | C26 | 155.5° | 146.4° |
C03 | C02 | C25 | H251 | 79.2° | 26.5° |
C03 | C02 | C25 | H252 | 30.3° | 93.6° |
C25 | C02 | C03 | C04 | 179.5° | 179.8° |
C25 | C02 | C03 | H03 | 0.4° | 0.0° |
C02 | C25 | C26 | H251 | 125.3° | 119.9° |
C02 | C25 | C26 | H252 | 125.3° | 120.1° |
C02 | C25 | H251 | H252 | 116.6° | 120.1° |
C02 | C25 | C26 | C27 | 37.6° | 48.3° |
C02 | C25 | C26 | H261 | 162.9° | 71.8° |
C02 | C25 | C26 | H262 | 87.7° | 168.4° |
C03 | C04 | C05 | C07 | 178.6° | 179.7° |
C03 | C04 | C05 | N06 | 0.5° | 0.3° |
C03 | C04 | C05 | H05 | 179.5° | 179.8° |
C03 | C04 | C07 | C08 | 50.8° | 179.7° |
C03 | C04 | C07 | H07 | 129.1° | 0.3° |
H03 | C03 | C04 | C05 | 179.5° | 179.7° |
H03 | C03 | C04 | C07 | 0.8° | 0.0° |
C04 | C05 | N06 | H05 | 180.0° | 179.9° |
C05 | C04 | C07 | C08 | 130.5° | 0.1° |
C05 | C04 | C07 | H07 | 49.5° | 179.9° |
C07 | C04 | C05 | N06 | 179.2° | 180.0° |
C07 | C04 | C05 | H05 | 0.8° | 0.1° |
C04 | C07 | C08 | H07 | 180.0° | 180.0° |
C04 | C07 | C08 | C09 | 177.4° | 180.0° |
C04 | C07 | C08 | H08 | 2.5° | 0.1° |
C07 | C08 | C09 | H08 | 180.0° | 179.9° |
C07 | C08 | C09 | O10 | 64.8° | 5.1° |
C07 | C08 | C09 | N11 | 114.7° | 174.8° |
H07 | C07 | C08 | C09 | 2.5° | 0.0° |
H07 | C07 | C08 | H08 | 177.5° | 179.9° |
C08 | C09 | O10 | N11 | 179.4° | 179.9° |
C08 | C09 | N11 | C12 | 178.9° | 174.6° |
C08 | C09 | N11 | C13 | 0.5° | 5.4° |
H08 | C08 | C09 | O10 | 115.3° | 174.8° |
H08 | C08 | C09 | N11 | 65.3° | 5.3° |
O10 | C09 | N11 | C12 | 0.5° | 5.5° |
O10 | C09 | N11 | C13 | 179.8° | 174.6° |
C09 | N11 | C12 | C13 | 179.4° | 180.0° |
C09 | N11 | C12 | H121 | 180.0° | 5.1° |
C09 | N11 | C12 | H122 | 54.8° | 115.0° |
C09 | N11 | C12 | H123 | 54.8° | 125.1° |
C09 | N11 | C13 | C14 | 100.9° | 90.0° |
C09 | N11 | C13 | H131 | 133.8° | 30.0° |
C09 | N11 | C13 | H132 | 24.3° | 150.0° |
N11 | C12 | H121 | H122 | 125.2° | 120.1° |
N11 | C12 | H121 | H123 | 125.2° | 120.0° |
N11 | C12 | H122 | H123 | 115.2° | 119.9° |
C12 | N11 | C13 | C14 | 78.4° | 90.0° |
C12 | N11 | C13 | H131 | 46.9° | 150.0° |
C12 | N11 | C13 | H132 | 156.4° | 30.0° |
C13 | N11 | C12 | H121 | 0.6° | 175.0° |
C13 | N11 | C12 | H122 | 124.6° | 64.9° |
C13 | N11 | C12 | H123 | 125.8° | 55.0° |
N11 | C13 | C14 | H131 | 125.3° | 119.9° |
N11 | C13 | C14 | H132 | 125.3° | 120.0° |
N11 | C13 | H131 | H132 | 117.9° | 120.0° |
N11 | C13 | C14 | C15 | 91.7° | 0.0° |
N11 | C13 | C14 | C18 | 87.9° | 179.7° |
H121 | C12 | H122 | H123 | 115.3° | 120.0° |
C14 | C13 | H131 | H132 | 117.7° | 120.1° |
C13 | C14 | C15 | C18 | 179.6° | 179.8° |
C13 | C14 | C15 | N16 | 179.4° | 180.0° |
C13 | C14 | C15 | H15 | 0.6° | 0.0° |
C13 | C14 | C18 | C17 | 179.5° | 179.8° |
C13 | C14 | C18 | C24 | 0.3° | 0.7° |
H131 | C13 | C14 | C15 | 143.0° | 120.0° |
H131 | C13 | C14 | C18 | 37.4° | 59.8° |
H132 | C13 | C14 | C15 | 33.6° | 119.9° |
H132 | C13 | C14 | C18 | 146.8° | 60.3° |
C14 | C15 | N16 | H15 | 179.9° | 180.0° |
C14 | C15 | N16 | C17 | 0.2° | 0.1° |
C14 | C15 | N16 | C20 | 179.7° | 180.0° |
C15 | C14 | C18 | C17 | 0.1° | 0.4° |
C15 | C14 | C18 | C24 | 179.9° | 179.5° |
C18 | C14 | C15 | N16 | 0.2° | 0.2° |
C18 | C14 | C15 | H15 | 179.7° | 179.8° |
C14 | C18 | C17 | N16 | 0.0° | 0.4° |
C14 | C18 | C17 | C24 | 179.8° | 179.3° |
C14 | C18 | C17 | C23 | 179.9° | 179.9° |
C14 | C18 | C24 | C21 | 179.9° | 179.6° |
C14 | C18 | C24 | H24 | 0.2° | 0.7° |
C15 | N16 | C17 | C20 | 179.9° | 180.0° |
C15 | N16 | C17 | C18 | 0.1° | 0.3° |
C15 | N16 | C17 | C23 | 180.0° | 180.0° |
C15 | N16 | C20 | H201 | 180.0° | 90.0° |
C15 | N16 | C20 | H202 | 54.8° | 150.0° |
C15 | N16 | C20 | H203 | 54.7° | 30.0° |
H15 | C15 | N16 | C17 | 179.7° | 180.0° |
H15 | C15 | N16 | C20 | 0.4° | 0.0° |
N16 | C17 | C18 | C23 | 179.9° | 179.7° |
N16 | C17 | C18 | C24 | 179.8° | 179.7° |
C17 | N16 | C20 | H201 | 0.2° | 90.0° |
C17 | N16 | C20 | H202 | 125.4° | 29.9° |
C17 | N16 | C20 | H203 | 125.1° | 149.9° |
N16 | C17 | C23 | C22 | 179.9° | 179.9° |
N16 | C17 | C23 | H23 | 0.1° | 0.1° |
C20 | N16 | C17 | C18 | 179.7° | 179.7° |
C20 | N16 | C17 | C23 | 0.1° | 0.1° |
N16 | C20 | H201 | H202 | 125.2° | 120.0° |
N16 | C20 | H201 | H203 | 125.3° | 120.0° |
N16 | C20 | H202 | H203 | 111.5° | 120.0° |
C17 | C18 | C24 | C21 | 0.1° | 0.6° |
C18 | C17 | C23 | C22 | 0.1° | 0.3° |
C18 | C17 | C23 | H23 | 179.9° | 179.7° |
C17 | C18 | C24 | H24 | 179.9° | 179.7° |
C23 | C17 | C18 | C24 | 0.1° | 0.6° |
C17 | C23 | C22 | C21 | 0.1° | 0.0° |
C17 | C23 | C22 | H23 | 180.0° | 180.0° |
C17 | C23 | C22 | H22 | 179.8° | 180.0° |
C18 | C24 | C21 | C22 | 0.1° | 0.3° |
C18 | C24 | C21 | H24 | 179.9° | 179.7° |
C18 | C24 | C21 | H21 | 179.9° | 179.6° |
N19 | C27 | C26 | C25 | 28.9° | 35.1° |
N19 | C27 | C26 | O28 | 177.1° | 180.0° |
N19 | C27 | C26 | H261 | 154.2° | 85.1° |
N19 | C27 | C26 | H262 | 96.4° | 155.2° |
H19 | N19 | C27 | C26 | 176.1° | 179.2° |
H19 | N19 | C27 | O28 | 1.0° | 0.8° |
H201 | C20 | H202 | H203 | 111.6° | 120.0° |
C22 | C21 | C24 | H21 | 180.0° | 179.9° |
C21 | C22 | C23 | H22 | 180.0° | 179.9° |
C21 | C22 | C23 | H23 | 179.9° | 180.0° |
C22 | C21 | C24 | H24 | 180.0° | 180.0° |
C24 | C21 | C22 | C23 | 0.1° | 0.0° |
C24 | C21 | C22 | H22 | 179.9° | 180.0° |
H21 | C21 | C22 | C23 | 180.0° | 180.0° |
H21 | C21 | C22 | H22 | 0.1° | 0.1° |
H21 | C21 | C24 | H24 | 0.0° | 0.1° |
H22 | C22 | C23 | H23 | 0.2° | 0.0° |
C26 | C25 | H251 | H252 | 116.5° | 120.0° |
C25 | C26 | C27 | H261 | 125.3° | 120.2° |
C25 | C26 | C27 | H262 | 125.3° | 120.1° |
C25 | C26 | H261 | H262 | 116.6° | 119.9° |
C25 | C26 | C27 | O28 | 154.0° | 144.9° |
H251 | C25 | C26 | C27 | 87.7° | 168.3° |
H251 | C25 | C26 | H261 | 37.6° | 48.2° |
H251 | C25 | C26 | H262 | 147.0° | 71.7° |
H252 | C25 | C26 | C27 | 162.9° | 71.7° |
H252 | C25 | C26 | H261 | 71.8° | 168.2° |
H252 | C25 | C26 | H262 | 37.6° | 48.4° |
C27 | C26 | H261 | H262 | 116.6° | 119.7° |
H261 | C26 | C27 | O28 | 28.7° | 94.9° |
H262 | C26 | C27 | O28 | 80.7° | 24.8° |