JB8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C09 | doub | 1.35Å | 1.40Å | Aromatic |
C10 | N11 | sing | 1.37Å | 1.35Å | Aromatic |
C09 | C06 | sing | 1.46Å | 1.44Å | Aromatic |
N11 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
C06 | C05 | doub | 1.41Å | 1.38Å | Aromatic |
C06 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.42Å | Aromatic |
C07 | C08 | doub | 1.36Å | 1.40Å | Aromatic |
C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
C08 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
C03 | B02 | sing | 1.57Å | 1.67Å | |
O12 | B02 | sing | 1.42Å | 1.43Å | |
O01 | B02 | sing | 1.42Å | 1.44Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
O01 | H2 | sing | 0.97Å | 0.95Å | |
C04 | H3 | sing | 1.08Å | 1.08Å | |
C07 | H4 | sing | 1.08Å | 1.08Å | |
C08 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
N11 | H7 | sing | 0.97Å | 1.00Å | |
O12 | H8 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C09 | C10 | N11 | 107.5° | 110.0° |
C10 | C09 | C06 | 108.0° | 107.1° |
C09 | C10 | H1 | 126.3° | 125.0° |
C10 | C09 | H6 | 126.0° | 126.5° |
C10 | N11 | C05 | 110.4° | 109.9° |
N11 | C10 | H1 | 126.3° | 125.0° |
C10 | N11 | H7 | 124.8° | 125.0° |
C09 | C06 | C05 | 105.3° | 106.0° |
C09 | C06 | C07 | 134.9° | 133.9° |
C06 | C09 | H6 | 126.0° | 126.5° |
N11 | C05 | C06 | 108.9° | 107.1° |
N11 | C05 | C04 | 130.9° | 133.4° |
C05 | N11 | H7 | 124.8° | 125.1° |
C05 | C06 | C07 | 119.8° | 120.1° |
C06 | C05 | C04 | 120.2° | 119.4° |
C06 | C07 | C08 | 119.9° | 120.0° |
C06 | C07 | H4 | 120.1° | 120.0° |
C05 | C04 | C03 | 120.2° | 119.7° |
C05 | C04 | H3 | 119.9° | 120.1° |
C07 | C08 | C03 | 120.3° | 120.4° |
C08 | C07 | H4 | 120.1° | 120.0° |
C07 | C08 | H5 | 119.8° | 119.8° |
C04 | C03 | C08 | 119.6° | 120.4° |
C04 | C03 | B02 | 120.3° | 119.8° |
C03 | C04 | H3 | 119.9° | 120.2° |
C08 | C03 | B02 | 120.1° | 119.8° |
C03 | C08 | H5 | 119.8° | 119.8° |
C03 | B02 | O12 | 118.0° | 120.0° |
C03 | B02 | O01 | 118.7° | 120.0° |
O12 | B02 | O01 | 116.0° | 120.0° |
B02 | O12 | H8 | 109.5° | 114.0° |
B02 | O01 | H2 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C09 | C10 | N11 | H1 | 180.0° | 179.7° |
C10 | C09 | C06 | H6 | 180.0° | 180.0° |
C09 | C10 | N11 | C05 | 0.0° | 0.0° |
C10 | C09 | C06 | C05 | 0.0° | 0.0° |
C10 | C09 | C06 | C07 | 179.8° | 180.0° |
C09 | C10 | N11 | H7 | 180.0° | 179.9° |
N11 | C10 | C09 | C06 | 0.0° | 0.0° |
C10 | N11 | C05 | H7 | 180.0° | 179.9° |
C10 | N11 | C05 | C06 | 0.0° | 0.0° |
C10 | N11 | C05 | C04 | 179.9° | 180.0° |
N11 | C10 | C09 | H6 | 180.0° | 180.0° |
C09 | C06 | C05 | N11 | 0.0° | 0.0° |
C09 | C06 | C05 | C07 | 179.8° | 180.0° |
C09 | C06 | C05 | C04 | 179.9° | 180.0° |
C09 | C06 | C07 | C08 | 179.8° | 180.0° |
C06 | C09 | C10 | H1 | 180.0° | 179.7° |
C09 | C06 | C07 | H4 | 0.3° | 0.1° |
N11 | C05 | C06 | C04 | 179.9° | 180.0° |
N11 | C05 | C06 | C07 | 179.8° | 180.0° |
N11 | C05 | C04 | C03 | 179.9° | 180.0° |
C05 | N11 | C10 | H1 | 180.0° | 179.7° |
N11 | C05 | C04 | H3 | 0.1° | 0.1° |
C05 | C06 | C07 | C08 | 0.1° | 0.0° |
C06 | C05 | C04 | C03 | 0.0° | 0.0° |
C06 | C05 | C04 | H3 | 180.0° | 179.9° |
C05 | C06 | C07 | H4 | 180.0° | 179.9° |
C05 | C06 | C09 | H6 | 180.0° | 180.0° |
C06 | C05 | N11 | H7 | 180.0° | 179.9° |
C07 | C06 | C05 | C04 | 0.1° | 0.0° |
C06 | C07 | C08 | H4 | 180.0° | 179.9° |
C06 | C07 | C08 | C03 | 0.1° | 0.0° |
C06 | C07 | C08 | H5 | 179.9° | 180.0° |
C07 | C06 | C09 | H6 | 0.3° | 0.0° |
C05 | C04 | C03 | H3 | 180.0° | 179.9° |
C05 | C04 | C03 | C08 | 0.2° | 0.0° |
C05 | C04 | C03 | B02 | 179.3° | 180.0° |
C04 | C05 | N11 | H7 | 0.1° | 0.1° |
C07 | C08 | C03 | C04 | 0.2° | 0.0° |
C07 | C08 | C03 | H5 | 180.0° | 180.0° |
C07 | C08 | C03 | B02 | 179.3° | 180.0° |
C04 | C03 | C08 | B02 | 179.5° | 180.0° |
C04 | C03 | B02 | O12 | 160.7° | 180.0° |
C04 | C03 | B02 | O01 | 11.8° | 0.0° |
C04 | C03 | C08 | H5 | 179.8° | 180.0° |
C08 | C03 | B02 | O12 | 18.7° | 0.0° |
C08 | C03 | B02 | O01 | 167.7° | 180.0° |
C08 | C03 | C04 | H3 | 179.8° | 179.9° |
C03 | C08 | C07 | H4 | 179.9° | 179.9° |
C03 | B02 | O12 | O01 | 149.7° | 180.0° |
C03 | B02 | O01 | H2 | 180.0° | 180.0° |
B02 | C03 | C04 | H3 | 0.7° | 0.1° |
B02 | C03 | C08 | H5 | 0.7° | 0.0° |
C03 | B02 | O12 | H8 | 180.0° | 180.0° |
O12 | B02 | O01 | H2 | 30.5° | 0.0° |
O01 | B02 | O12 | H8 | 30.3° | 0.0° |
H1 | C10 | C09 | H6 | 0.0° | 0.3° |
H1 | C10 | N11 | H7 | 0.0° | 0.2° |
H4 | C07 | C08 | H5 | 0.1° | 0.1° |