JU2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
BR15 | C8 | sing | 1.89Å | 1.97Å | |
C8 | C7 | doub | 1.36Å | 1.46Å | Aromatic |
C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
C7 | C10 | sing | 1.43Å | 1.34Å | |
C7 | C4 | sing | 1.47Å | 1.46Å | Aromatic |
C10 | N11 | trip | 1.14Å | 1.16Å | |
N9 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
C5 | C4 | doub | 1.40Å | 1.50Å | Aromatic |
C5 | N6 | sing | 1.34Å | 1.35Å | |
C4 | C3 | sing | 1.41Å | 1.47Å | |
C3 | O12 | doub | 1.22Å | 1.26Å | |
C3 | N2 | sing | 1.35Å | 1.34Å | |
N6 | C1 | doub | 1.31Å | 1.35Å | |
C1 | N13 | sing | 1.37Å | 1.34Å | |
C1 | N2 | sing | 1.36Å | 1.36Å | |
N9 | HN9 | sing | 0.97Å | 1.00Å | |
N13 | HN13 | sing | 0.97Å | 1.00Å | |
N13 | HN1A | sing | 0.97Å | 1.00Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
BR15 | C8 | C7 | 121.9° | 125.3° |
BR15 | C8 | N9 | 123.7° | 125.2° |
C7 | C8 | N9 | 114.4° | 109.4° |
C8 | C7 | C10 | 126.9° | 126.9° |
C8 | C7 | C4 | 103.7° | 106.2° |
C8 | N9 | C5 | 106.7° | 110.5° |
C8 | N9 | HN9 | 126.6° | 124.7° |
C10 | C7 | C4 | 129.4° | 126.9° |
C7 | C10 | N11 | 176.3° | 180.0° |
C7 | C4 | C5 | 103.5° | 106.2° |
C7 | C4 | C3 | 137.5° | 134.6° |
N9 | C5 | C4 | 111.7° | 107.6° |
N9 | C5 | N6 | 130.8° | 133.3° |
C5 | N9 | HN9 | 126.6° | 124.7° |
C4 | C5 | N6 | 117.5° | 119.1° |
C5 | C4 | C3 | 119.0° | 119.3° |
C5 | N6 | C1 | 120.8° | 121.2° |
C4 | C3 | O12 | 119.9° | 120.9° |
C4 | C3 | N2 | 116.6° | 118.2° |
O12 | C3 | N2 | 123.5° | 120.9° |
C3 | N2 | C1 | 122.5° | 120.1° |
C3 | N2 | HN2 | 118.8° | 119.9° |
N6 | C1 | N13 | 116.6° | 119.0° |
N6 | C1 | N2 | 123.6° | 122.1° |
N13 | C1 | N2 | 119.8° | 118.9° |
C1 | N13 | HN13 | 109.5° | 119.9° |
C1 | N13 | HN1A | 125.2° | 120.0° |
C1 | N2 | HN2 | 118.8° | 120.0° |
HN13 | N13 | HN1A | 125.3° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
BR15 | C8 | C7 | N9 | 180.0° | 179.7° |
BR15 | C8 | C7 | C10 | 0.6° | 0.0° |
BR15 | C8 | C7 | C4 | 179.8° | 179.9° |
BR15 | C8 | N9 | C5 | 179.8° | 180.0° |
BR15 | C8 | N9 | HN9 | 0.2° | 0.0° |
C8 | C7 | C10 | C4 | 179.0° | 179.9° |
C8 | C7 | C10 | N11 | 20.6° | 125.8° |
C7 | C8 | N9 | C5 | 0.2° | 0.3° |
C8 | C7 | C4 | C5 | 0.1° | 0.2° |
C8 | C7 | C4 | C3 | 179.4° | 180.0° |
C7 | C8 | N9 | HN9 | 179.8° | 179.7° |
N9 | C8 | C7 | C10 | 179.4° | 179.7° |
N9 | C8 | C7 | C4 | 0.2° | 0.2° |
C8 | N9 | C5 | HN9 | 180.0° | 180.0° |
C8 | N9 | C5 | C4 | 0.2° | 0.2° |
C8 | N9 | C5 | N6 | 179.5° | 180.0° |
C10 | C7 | C4 | C5 | 179.2° | 179.8° |
C10 | C7 | C4 | C3 | 0.2° | 0.1° |
C4 | C7 | C10 | N11 | 158.3° | 54.2° |
C7 | C4 | C5 | N9 | 0.0° | 0.0° |
C7 | C4 | C5 | C3 | 179.6° | 179.9° |
C7 | C4 | C5 | N6 | 179.7° | 179.9° |
C7 | C4 | C3 | O12 | 0.5° | 0.1° |
C7 | C4 | C3 | N2 | 179.4° | 180.0° |
N9 | C5 | C4 | N6 | 179.8° | 179.9° |
N9 | C5 | C4 | C3 | 179.6° | 179.9° |
N9 | C5 | N6 | C1 | 179.6° | 180.0° |
C5 | C4 | C3 | O12 | 179.9° | 179.8° |
C5 | C4 | C3 | N2 | 0.0° | 0.2° |
C4 | C5 | N6 | C1 | 0.1° | 0.1° |
C4 | C5 | N9 | HN9 | 179.9° | 179.8° |
N6 | C5 | C4 | C3 | 0.1° | 0.0° |
C5 | N6 | C1 | N13 | 179.6° | 180.0° |
C5 | N6 | C1 | N2 | 0.1° | 0.0° |
N6 | C5 | N9 | HN9 | 0.4° | 0.0° |
C4 | C3 | O12 | N2 | 179.9° | 180.0° |
C4 | C3 | N2 | C1 | 0.1° | 0.3° |
C4 | C3 | N2 | HN2 | 179.9° | 180.0° |
O12 | C3 | N2 | C1 | 180.0° | 179.7° |
O12 | C3 | N2 | HN2 | 0.1° | 0.0° |
C3 | N2 | C1 | N6 | 0.2° | 0.2° |
C3 | N2 | C1 | N13 | 179.5° | 179.8° |
C3 | N2 | C1 | HN2 | 180.0° | 179.7° |
N6 | C1 | N13 | N2 | 179.7° | 180.0° |
N6 | C1 | N13 | HN13 | 180.0° | 0.0° |
N6 | C1 | N13 | HN1A | 0.0° | 180.0° |
N6 | C1 | N2 | HN2 | 179.8° | 179.9° |
C1 | N13 | HN13 | HN1A | 180.0° | 180.0° |
N13 | C1 | N2 | HN2 | 0.5° | 0.1° |
N2 | C1 | N13 | HN13 | 0.3° | 180.0° |
N2 | C1 | N13 | HN1A | 179.7° | 0.0° |