XEB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | doub | 1.32Å | 1.34Å | Aromatic |
N01 | C10 | sing | 1.34Å | 1.34Å | Aromatic |
C02 | N02 | sing | 1.39Å | 1.37Å | |
C02 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
C03 | C04 | doub | 1.36Å | 1.40Å | Aromatic |
C04 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
C05 | C10 | sing | 1.42Å | 1.39Å | Aromatic |
C06 | C07 | sing | 1.36Å | 1.39Å | Aromatic |
C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
C08 | C09 | sing | 1.36Å | 1.39Å | Aromatic |
C08 | C11 | sing | 1.51Å | 1.52Å | |
C09 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
C11 | O12 | sing | 1.43Å | 1.42Å | |
O12 | C21 | sing | 1.36Å | 1.37Å | |
C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | CL | sing | 1.74Å | 1.80Å | |
C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
C25 | C28 | sing | 1.51Å | 1.52Å | |
C28 | N29 | sing | 1.47Å | 1.47Å | |
N29 | C30 | sing | 1.47Å | 1.47Å | |
N02 | HN02 | sing | 0.97Å | 1.00Å | |
N02 | HN0A | sing | 0.97Å | 1.00Å | |
C03 | H03 | sing | 1.08Å | 1.08Å | |
C04 | H04 | sing | 1.08Å | 1.08Å | |
C06 | H06 | sing | 1.08Å | 1.08Å | |
C07 | H07 | sing | 1.08Å | 1.08Å | |
C09 | H09 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C28 | H28 | sing | 1.09Å | 1.10Å | |
C28 | H28A | sing | 1.09Å | 1.10Å | |
N29 | HN29 | sing | 1.01Å | 1.00Å | |
C30 | H30 | sing | 1.09Å | 1.10Å | |
C30 | H30A | sing | 1.09Å | 1.10Å | |
C30 | H30B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | N01 | C10 | 121.5° | 121.3° |
N01 | C02 | N02 | 117.7° | 119.2° |
N01 | C02 | C03 | 120.0° | 121.6° |
N01 | C10 | C05 | 120.5° | 119.9° |
N01 | C10 | C09 | 118.5° | 121.0° |
N02 | C02 | C03 | 122.3° | 119.2° |
C02 | N02 | HN02 | 109.5° | 119.9° |
C02 | N02 | HN0A | 109.5° | 120.0° |
C02 | C03 | C04 | 119.7° | 119.9° |
C02 | C03 | H03 | 120.1° | 120.0° |
C03 | C04 | C05 | 118.2° | 118.3° |
C04 | C03 | H03 | 120.1° | 120.1° |
C03 | C04 | H04 | 120.8° | 120.8° |
C04 | C05 | C06 | 121.0° | 121.2° |
C04 | C05 | C10 | 119.9° | 119.2° |
C05 | C04 | H04 | 120.9° | 120.9° |
C06 | C05 | C10 | 119.0° | 119.6° |
C05 | C06 | C07 | 120.1° | 119.6° |
C05 | C06 | H06 | 120.0° | 120.2° |
C05 | C10 | C09 | 121.0° | 119.1° |
C06 | C07 | C08 | 120.7° | 120.9° |
C07 | C06 | H06 | 119.9° | 120.2° |
C06 | C07 | H07 | 119.7° | 119.6° |
C07 | C08 | C09 | 119.0° | 121.0° |
C07 | C08 | C11 | 120.9° | 119.5° |
C08 | C07 | H07 | 119.6° | 119.6° |
C09 | C08 | C11 | 120.1° | 119.5° |
C08 | C09 | C10 | 120.2° | 119.8° |
C08 | C09 | H09 | 119.9° | 120.1° |
C08 | C11 | O12 | 107.5° | 109.5° |
C08 | C11 | H11 | 110.0° | 109.5° |
C08 | C11 | H11A | 110.0° | 109.5° |
C10 | C09 | H09 | 119.9° | 120.1° |
C11 | O12 | C21 | 123.3° | 117.0° |
O12 | C11 | H11 | 110.0° | 109.4° |
O12 | C11 | H11A | 110.0° | 109.5° |
O12 | C21 | C22 | 118.5° | 120.0° |
O12 | C21 | C26 | 121.7° | 120.1° |
C22 | C21 | C26 | 119.8° | 119.9° |
C21 | C22 | C23 | 120.7° | 120.0° |
C21 | C22 | H22 | 119.6° | 120.1° |
C21 | C26 | C25 | 119.5° | 120.0° |
C21 | C26 | H26 | 120.3° | 120.0° |
C22 | C23 | C24 | 119.4° | 120.0° |
C23 | C22 | H22 | 119.6° | 120.0° |
C22 | C23 | H23 | 120.3° | 120.0° |
C23 | C24 | C25 | 120.3° | 120.1° |
C23 | C24 | CL | 119.7° | 119.9° |
C24 | C23 | H23 | 120.3° | 120.0° |
C25 | C24 | CL | 120.1° | 120.0° |
C24 | C25 | C26 | 120.3° | 120.0° |
C24 | C25 | C28 | 119.2° | 120.0° |
C26 | C25 | C28 | 120.5° | 120.0° |
C25 | C26 | H26 | 120.2° | 120.0° |
C25 | C28 | N29 | 110.8° | 109.5° |
C25 | C28 | H28 | 109.1° | 109.5° |
C25 | C28 | H28A | 109.2° | 109.5° |
C28 | N29 | C30 | 108.9° | 111.0° |
N29 | C28 | H28 | 109.1° | 109.4° |
N29 | C28 | H28A | 109.1° | 109.5° |
C28 | N29 | HN29 | 109.6° | 111.0° |
C30 | N29 | HN29 | 109.6° | 111.0° |
N29 | C30 | H30 | 109.5° | 109.4° |
N29 | C30 | H30A | 109.5° | 109.5° |
N29 | C30 | H30B | 109.5° | 109.5° |
HN02 | N02 | HN0A | 109.4° | 120.0° |
H11 | C11 | H11A | 109.4° | 109.5° |
H28 | C28 | H28A | 109.5° | 109.4° |
H30 | C30 | H30A | 109.5° | 109.5° |
H30 | C30 | H30B | 109.5° | 109.5° |
H30A | C30 | H30B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | N02 | C03 | 179.7° | 179.9° |
N01 | C02 | C03 | C04 | 1.3° | 0.1° |
C02 | N01 | C10 | C05 | 0.9° | 0.0° |
C02 | N01 | C10 | C09 | 179.8° | 179.9° |
N01 | C02 | N02 | HN02 | 0.0° | 0.0° |
N01 | C02 | N02 | HN0A | 120.0° | 180.0° |
N01 | C02 | C03 | H03 | 178.7° | 180.0° |
C10 | N01 | C02 | N02 | 178.9° | 180.0° |
C10 | N01 | C02 | C03 | 1.5° | 0.0° |
N01 | C10 | C05 | C04 | 0.1° | 0.1° |
N01 | C10 | C05 | C06 | 179.9° | 180.0° |
N01 | C10 | C05 | C09 | 179.3° | 179.9° |
N01 | C10 | C09 | C08 | 179.9° | 180.0° |
N01 | C10 | C09 | H09 | 0.1° | 0.1° |
N02 | C02 | C03 | C04 | 179.1° | 180.0° |
C02 | N02 | HN02 | HN0A | 120.0° | 180.0° |
N02 | C02 | C03 | H03 | 0.9° | 0.0° |
C02 | C03 | C04 | H03 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.5° | 0.0° |
C03 | C02 | N02 | HN02 | 179.7° | 180.0° |
C03 | C02 | N02 | HN0A | 59.7° | 0.0° |
C02 | C03 | C04 | H04 | 179.5° | 180.0° |
C03 | C04 | C05 | H04 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 179.9° | 179.9° |
C03 | C04 | C05 | C10 | 0.0° | 0.0° |
C04 | C05 | C06 | C10 | 179.9° | 179.9° |
C04 | C05 | C06 | C07 | 179.8° | 180.0° |
C04 | C05 | C10 | C09 | 179.4° | 179.9° |
C05 | C04 | C03 | H03 | 179.5° | 180.0° |
C04 | C05 | C06 | H06 | 0.2° | 0.1° |
C05 | C06 | C07 | H06 | 180.0° | 180.0° |
C05 | C06 | C07 | C08 | 0.8° | 0.0° |
C06 | C05 | C10 | C09 | 0.7° | 0.1° |
C06 | C05 | C04 | H04 | 0.1° | 0.1° |
C05 | C06 | C07 | H07 | 179.2° | 179.9° |
C10 | C05 | C06 | C07 | 0.1° | 0.1° |
C05 | C10 | C09 | C08 | 0.9° | 0.1° |
C10 | C05 | C04 | H04 | 180.0° | 180.0° |
C10 | C05 | C06 | H06 | 179.9° | 180.0° |
C05 | C10 | C09 | H09 | 179.2° | 179.9° |
C06 | C07 | C08 | H07 | 180.0° | 179.9° |
C06 | C07 | C08 | C09 | 0.6° | 0.0° |
C06 | C07 | C08 | C11 | 179.3° | 180.0° |
C07 | C08 | C09 | C11 | 179.9° | 180.0° |
C07 | C08 | C09 | C10 | 0.2° | 0.0° |
C07 | C08 | C11 | O12 | 25.1° | 90.0° |
C08 | C07 | C06 | H06 | 179.2° | 179.9° |
C07 | C08 | C09 | H09 | 179.8° | 180.0° |
C07 | C08 | C11 | H11 | 144.9° | 150.1° |
C07 | C08 | C11 | H11A | 94.6° | 30.0° |
C08 | C09 | C10 | H09 | 180.0° | 179.9° |
C09 | C08 | C11 | O12 | 154.8° | 90.0° |
C09 | C08 | C07 | H07 | 179.4° | 179.9° |
C09 | C08 | C11 | H11 | 35.1° | 30.0° |
C09 | C08 | C11 | H11A | 85.5° | 150.0° |
C11 | C08 | C09 | C10 | 179.9° | 180.0° |
C08 | C11 | O12 | H11 | 119.7° | 120.0° |
C08 | C11 | O12 | H11A | 119.7° | 120.0° |
C08 | C11 | O12 | C21 | 177.8° | 180.0° |
C11 | C08 | C07 | H07 | 0.7° | 0.1° |
C11 | C08 | C09 | H09 | 0.1° | 0.0° |
C08 | C11 | H11 | H11A | 120.9° | 120.0° |
C11 | O12 | C21 | C22 | 171.4° | 0.0° |
C11 | O12 | C21 | C26 | 9.0° | 179.7° |
O12 | C11 | H11 | H11A | 120.9° | 120.0° |
O12 | C21 | C22 | C26 | 179.6° | 179.7° |
O12 | C21 | C22 | C23 | 180.0° | 180.0° |
O12 | C21 | C26 | C25 | 179.9° | 179.8° |
C21 | O12 | C11 | H11 | 58.0° | 60.0° |
C21 | O12 | C11 | H11A | 62.5° | 60.0° |
O12 | C21 | C22 | H22 | 0.0° | 0.0° |
O12 | C21 | C26 | H26 | 0.1° | 0.0° |
C21 | C22 | C23 | H22 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.4° | 0.0° |
C22 | C21 | C26 | C25 | 0.4° | 0.5° |
C21 | C22 | C23 | H23 | 179.6° | 180.0° |
C22 | C21 | C26 | H26 | 179.6° | 179.8° |
C26 | C21 | C22 | C23 | 0.4° | 0.2° |
C21 | C26 | C25 | C24 | 0.4° | 0.5° |
C21 | C26 | C25 | H26 | 180.0° | 179.7° |
C21 | C26 | C25 | C28 | 179.7° | 179.7° |
C26 | C21 | C22 | H22 | 179.6° | 179.8° |
C22 | C23 | C24 | H23 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 0.4° | 0.0° |
C22 | C23 | C24 | CL | 180.0° | 180.0° |
C23 | C24 | C25 | CL | 179.6° | 180.0° |
C23 | C24 | C25 | C26 | 0.4° | 0.2° |
C23 | C24 | C25 | C28 | 179.8° | 179.9° |
C24 | C23 | C22 | H22 | 179.6° | 180.0° |
C24 | C25 | C26 | C28 | 179.3° | 179.8° |
C24 | C25 | C28 | N29 | 118.6° | 75.0° |
C25 | C24 | C23 | H23 | 179.5° | 180.0° |
C24 | C25 | C26 | H26 | 179.6° | 179.8° |
C24 | C25 | C28 | H28 | 121.2° | 45.0° |
C24 | C25 | C28 | H28A | 1.6° | 165.0° |
CL | C24 | C25 | C26 | 180.0° | 179.8° |
CL | C24 | C25 | C28 | 0.7° | 0.0° |
CL | C24 | C23 | H23 | 0.0° | 0.0° |
C26 | C25 | C28 | N29 | 62.1° | 105.2° |
C26 | C25 | C28 | H28 | 58.1° | 134.8° |
C26 | C25 | C28 | H28A | 177.7° | 14.8° |
C25 | C28 | N29 | H28 | 120.2° | 120.0° |
C25 | C28 | N29 | H28A | 120.2° | 120.1° |
C25 | C28 | N29 | C30 | 62.5° | 180.0° |
C28 | C25 | C26 | H26 | 0.3° | 0.0° |
C25 | C28 | H28 | H28A | 119.4° | 120.0° |
C25 | C28 | N29 | HN29 | 57.4° | 56.0° |
C28 | N29 | C30 | HN29 | 119.9° | 124.0° |
N29 | C28 | H28 | H28A | 119.4° | 120.0° |
C28 | N29 | C30 | H30 | 180.0° | 180.0° |
C28 | N29 | C30 | H30A | 60.0° | 60.0° |
C28 | N29 | C30 | H30B | 60.0° | 60.0° |
C30 | N29 | C28 | H28 | 177.3° | 60.0° |
C30 | N29 | C28 | H28A | 57.7° | 59.9° |
N29 | C30 | H30 | H30A | 120.0° | 120.0° |
N29 | C30 | H30 | H30B | 120.0° | 120.0° |
N29 | C30 | H30A | H30B | 120.0° | 120.0° |
H03 | C03 | C04 | H04 | 0.5° | 0.0° |
H06 | C06 | C07 | H07 | 0.8° | 0.0° |
H22 | C22 | C23 | H23 | 0.4° | 0.0° |
H28 | C28 | N29 | HN29 | 62.8° | 176.0° |
H28A | C28 | N29 | HN29 | 177.6° | 64.1° |
HN29 | N29 | C30 | H30 | 60.1° | 56.0° |
HN29 | N29 | C30 | H30A | 179.9° | 176.0° |
HN29 | N29 | C30 | H30B | 59.9° | 64.0° |
H30 | C30 | H30A | H30B | 120.0° | 120.0° |