BU8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | sing | 1.38Å | 1.40Å | |
C02 | N10 | doub | 1.31Å | 1.34Å | Aromatic |
C02 | N03 | sing | 1.36Å | 1.39Å | Aromatic |
N10 | C09 | sing | 1.36Å | 1.38Å | Aromatic |
N03 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
C09 | C04 | doub | 1.41Å | 1.44Å | Aromatic |
C09 | N08 | sing | 1.33Å | 1.34Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
N08 | C07 | doub | 1.32Å | 1.35Å | Aromatic |
C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C05 | H1 | sing | 1.08Å | 1.08Å | |
C06 | H2 | sing | 1.08Å | 1.08Å | |
C07 | H3 | sing | 1.08Å | 1.08Å | |
N01 | H4 | sing | 0.97Å | 1.00Å | |
N01 | H5 | sing | 0.97Å | 1.00Å | |
N03 | H6 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | N10 | 122.3° | 125.1° |
N01 | C02 | N03 | 125.4° | 125.1° |
C02 | N01 | H4 | 109.5° | 120.1° |
C02 | N01 | H5 | 109.5° | 120.0° |
N10 | C02 | N03 | 112.3° | 109.8° |
C02 | N10 | C09 | 109.3° | 109.8° |
C02 | N03 | C04 | 103.5° | 107.2° |
C02 | N03 | H6 | 128.3° | 126.4° |
N10 | C09 | C04 | 105.0° | 107.0° |
N10 | C09 | N08 | 130.0° | 133.1° |
N03 | C04 | C09 | 109.8° | 106.3° |
N03 | C04 | C05 | 132.2° | 134.2° |
C04 | N03 | H6 | 128.2° | 126.4° |
C04 | C09 | N08 | 125.0° | 119.9° |
C09 | C04 | C05 | 118.0° | 119.5° |
C09 | N08 | C07 | 114.6° | 121.5° |
C04 | C05 | C06 | 117.4° | 118.2° |
C04 | C05 | H1 | 121.3° | 120.9° |
N08 | C07 | C06 | 124.9° | 121.4° |
N08 | C07 | H3 | 117.5° | 119.2° |
C05 | C06 | C07 | 120.1° | 119.5° |
C06 | C05 | H1 | 121.3° | 120.9° |
C05 | C06 | H2 | 119.9° | 120.3° |
C07 | C06 | H2 | 119.9° | 120.3° |
C06 | C07 | H3 | 117.5° | 119.3° |
H4 | N01 | H5 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | N10 | N03 | 179.3° | 179.7° |
N01 | C02 | N10 | C09 | 179.8° | 179.7° |
N01 | C02 | N03 | C04 | 179.5° | 179.7° |
C02 | N01 | H4 | H5 | 120.0° | 179.9° |
N01 | C02 | N03 | H6 | 0.4° | 0.3° |
N10 | C02 | N03 | C04 | 0.2° | 0.0° |
C02 | N10 | C09 | C04 | 0.4° | 0.0° |
C02 | N10 | C09 | N08 | 179.6° | 179.9° |
N10 | C02 | N01 | H4 | 0.0° | 0.0° |
N10 | C02 | N01 | H5 | 120.0° | 179.9° |
N10 | C02 | N03 | H6 | 179.7° | 180.0° |
N03 | C02 | N10 | C09 | 0.4° | 0.0° |
C02 | N03 | C04 | H6 | 180.0° | 179.9° |
C02 | N03 | C04 | C09 | 0.0° | 0.0° |
C02 | N03 | C04 | C05 | 179.7° | 179.9° |
N03 | C02 | N01 | H4 | 179.3° | 179.7° |
N03 | C02 | N01 | H5 | 60.8° | 0.3° |
N10 | C09 | C04 | N03 | 0.3° | 0.0° |
N10 | C09 | C04 | N08 | 179.2° | 180.0° |
N10 | C09 | C04 | C05 | 179.5° | 180.0° |
N10 | C09 | N08 | C07 | 179.4° | 180.0° |
N03 | C04 | C09 | C05 | 179.8° | 180.0° |
N03 | C04 | C09 | N08 | 179.5° | 180.0° |
N03 | C04 | C05 | C06 | 179.9° | 180.0° |
N03 | C04 | C05 | H1 | 0.1° | 0.1° |
C04 | C09 | N08 | C07 | 0.4° | 0.1° |
C09 | C04 | C05 | C06 | 0.2° | 0.0° |
C09 | C04 | C05 | H1 | 179.8° | 180.0° |
C09 | C04 | N03 | H6 | 180.0° | 179.9° |
N08 | C09 | C04 | C05 | 0.2° | 0.0° |
C09 | N08 | C07 | C06 | 0.1° | 0.1° |
C09 | N08 | C07 | H3 | 179.9° | 180.0° |
C04 | C05 | C06 | H1 | 180.0° | 180.0° |
C04 | C05 | C06 | C07 | 0.4° | 0.0° |
C04 | C05 | C06 | H2 | 179.6° | 180.0° |
C05 | C04 | N03 | H6 | 0.3° | 0.0° |
N08 | C07 | C06 | C05 | 0.3° | 0.0° |
N08 | C07 | C06 | H3 | 180.0° | 179.9° |
N08 | C07 | C06 | H2 | 179.7° | 179.9° |
C05 | C06 | C07 | H2 | 180.0° | 180.0° |
C05 | C06 | C07 | H3 | 179.7° | 180.0° |
C07 | C06 | C05 | H1 | 179.6° | 180.0° |
H1 | C05 | C06 | H2 | 0.4° | 0.0° |
H2 | C06 | C07 | H3 | 0.3° | 0.0° |