WNJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N08 | C07 | doub | 1.32Å | 1.33Å | Aromatic |
N08 | C03 | sing | 1.32Å | 1.31Å | Aromatic |
N02 | C03 | sing | 1.39Å | 1.50Å | |
N02 | C01 | sing | 1.47Å | 1.44Å | |
C07 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
C03 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
C01 | C09 | sing | 1.53Å | 1.53Å | |
C13 | C09 | sing | 1.55Å | 1.36Å | |
C13 | N12 | sing | 1.49Å | 1.54Å | |
C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
C09 | C10 | sing | 1.55Å | 1.59Å | |
N12 | C11 | sing | 1.48Å | 1.54Å | |
C04 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
C10 | C11 | sing | 1.54Å | 1.35Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
N12 | H3 | sing | 1.01Å | 1.00Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.08Å | 1.08Å | |
C05 | H10 | sing | 1.08Å | 1.08Å | |
C06 | H11 | sing | 1.08Å | 1.08Å | |
C07 | H12 | sing | 1.08Å | 1.08Å | |
C09 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
N02 | H16 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | N08 | C03 | 122.0° | 121.7° |
N08 | C07 | C06 | 119.9° | 120.8° |
N08 | C07 | H12 | 120.0° | 119.5° |
N08 | C03 | N02 | 118.8° | 119.7° |
N08 | C03 | C04 | 121.0° | 120.5° |
C03 | N02 | C01 | 124.7° | 120.0° |
N02 | C03 | C04 | 120.2° | 119.7° |
C03 | N02 | H16 | 105.5° | 120.0° |
N02 | C01 | C09 | 111.6° | 109.5° |
N02 | C01 | H7 | 108.9° | 109.5° |
N02 | C01 | H8 | 108.9° | 109.4° |
C01 | N02 | H16 | 105.6° | 120.0° |
C07 | C06 | C05 | 119.1° | 119.4° |
C07 | C06 | H11 | 120.4° | 120.3° |
C06 | C07 | H12 | 120.1° | 119.6° |
C03 | C04 | C05 | 118.7° | 119.1° |
C03 | C04 | H9 | 120.7° | 120.4° |
C01 | C09 | C13 | 112.6° | 110.8° |
C01 | C09 | C10 | 110.7° | 110.7° |
C09 | C01 | H7 | 108.9° | 109.5° |
C09 | C01 | H8 | 108.9° | 109.5° |
C01 | C09 | H13 | 108.9° | 110.7° |
C09 | C13 | N12 | 104.4° | 103.2° |
C13 | C09 | C10 | 104.8° | 102.9° |
C09 | C13 | H5 | 110.7° | 110.6° |
C09 | C13 | H6 | 110.7° | 110.7° |
C13 | C09 | H13 | 111.4° | 110.8° |
C13 | N12 | C11 | 105.8° | 105.9° |
C13 | N12 | H3 | 110.4° | 111.0° |
N12 | C13 | H5 | 110.7° | 110.7° |
N12 | C13 | H6 | 110.7° | 110.7° |
C06 | C05 | C04 | 119.3° | 118.5° |
C06 | C05 | H10 | 120.3° | 120.7° |
C05 | C06 | H11 | 120.4° | 120.3° |
C09 | C10 | C11 | 104.8° | 105.1° |
C09 | C10 | H1 | 110.6° | 110.3° |
C09 | C10 | H2 | 110.6° | 110.4° |
C10 | C09 | H13 | 108.2° | 110.7° |
N12 | C11 | C10 | 104.7° | 107.0° |
C11 | N12 | H3 | 110.4° | 111.0° |
N12 | C11 | H14 | 110.6° | 110.0° |
N12 | C11 | H15 | 110.7° | 109.9° |
C05 | C04 | H9 | 120.7° | 120.5° |
C04 | C05 | H10 | 120.4° | 120.7° |
C11 | C10 | H1 | 110.7° | 110.4° |
C11 | C10 | H2 | 110.6° | 110.3° |
C10 | C11 | H14 | 110.6° | 109.9° |
C10 | C11 | H15 | 110.6° | 109.9° |
H1 | C10 | H2 | 109.4° | 110.2° |
H5 | C13 | H6 | 109.4° | 110.8° |
H7 | C01 | H8 | 109.5° | 109.5° |
H14 | C11 | H15 | 109.5° | 110.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | N08 | C03 | N02 | 179.9° | 179.6° |
N08 | C07 | C06 | H12 | 180.0° | 179.7° |
C07 | N08 | C03 | C04 | 1.2° | 0.6° |
N08 | C07 | C06 | C05 | 1.1° | 0.3° |
N08 | C07 | C06 | H11 | 178.8° | 179.7° |
N08 | C03 | N02 | C04 | 178.9° | 179.7° |
N08 | C03 | N02 | C01 | 172.3° | 179.7° |
C03 | N08 | C07 | C06 | 1.5° | 0.6° |
N08 | C03 | C04 | C05 | 0.5° | 0.3° |
N08 | C03 | C04 | H9 | 179.5° | 179.7° |
C03 | N08 | C07 | H12 | 178.5° | 179.7° |
N08 | C03 | N02 | H16 | 65.6° | 0.3° |
C03 | N02 | C01 | H16 | 122.0° | 179.9° |
C03 | N02 | C01 | C09 | 96.2° | 180.0° |
N02 | C03 | C04 | C05 | 179.4° | 180.0° |
C03 | N02 | C01 | H7 | 143.5° | 60.0° |
C03 | N02 | C01 | H8 | 24.1° | 60.0° |
N02 | C03 | C04 | H9 | 0.6° | 0.0° |
C01 | N02 | C03 | C04 | 8.8° | 0.0° |
N02 | C01 | C09 | H7 | 120.3° | 120.0° |
N02 | C01 | C09 | H8 | 120.3° | 119.9° |
N02 | C01 | C09 | C13 | 50.6° | 66.4° |
N02 | C01 | C09 | C10 | 167.6° | 180.0° |
N02 | C01 | H7 | H8 | 119.0° | 120.0° |
N02 | C01 | C09 | H13 | 73.6° | 56.9° |
C07 | C06 | C05 | H11 | 180.0° | 180.0° |
C07 | C06 | C05 | C04 | 0.5° | 0.0° |
C07 | C06 | C05 | H10 | 179.5° | 179.9° |
C03 | C04 | C05 | C06 | 0.1° | 0.0° |
C03 | C04 | C05 | H9 | 180.0° | 180.0° |
C03 | C04 | C05 | H10 | 179.8° | 179.9° |
C04 | C03 | N02 | H16 | 113.3° | 180.0° |
C01 | C09 | C13 | C10 | 120.5° | 118.4° |
C01 | C09 | C13 | H13 | 122.7° | 123.3° |
C01 | C09 | C13 | N12 | 150.7° | 155.8° |
C01 | C09 | C10 | H13 | 119.3° | 123.2° |
C01 | C09 | C10 | C11 | 163.5° | 140.3° |
C01 | C09 | C10 | H1 | 44.3° | 21.4° |
C01 | C09 | C10 | H2 | 77.2° | 100.7° |
C01 | C09 | C13 | H5 | 90.1° | 37.3° |
C01 | C09 | C13 | H6 | 31.5° | 85.8° |
C09 | C01 | H7 | H8 | 119.0° | 120.0° |
C09 | C01 | N02 | H16 | 25.8° | 0.1° |
C09 | C13 | N12 | H5 | 119.2° | 118.4° |
C09 | C13 | N12 | H6 | 119.2° | 118.4° |
C13 | C09 | C10 | H13 | 119.0° | 118.4° |
C09 | C13 | N12 | C11 | 12.3° | 39.2° |
C13 | C09 | C10 | C11 | 41.8° | 22.0° |
C13 | C09 | C10 | H1 | 77.5° | 97.0° |
C13 | C09 | C10 | H2 | 161.1° | 140.9° |
C09 | C13 | N12 | H3 | 107.1° | 81.3° |
C09 | C13 | H5 | H6 | 122.3° | 123.1° |
C13 | C09 | C01 | H7 | 69.8° | 173.5° |
C13 | C09 | C01 | H8 | 170.9° | 53.5° |
N12 | C13 | C09 | C10 | 30.2° | 37.4° |
C13 | N12 | C11 | H3 | 119.4° | 120.6° |
C13 | N12 | C11 | C10 | 14.3° | 25.3° |
N12 | C13 | H5 | H6 | 122.3° | 123.1° |
N12 | C13 | C09 | H13 | 86.5° | 80.9° |
C13 | N12 | C11 | H14 | 104.9° | 94.0° |
C13 | N12 | C11 | H15 | 133.5° | 144.7° |
C06 | C05 | C04 | H10 | 180.0° | 179.9° |
C06 | C05 | C04 | H9 | 179.9° | 180.0° |
C05 | C06 | C07 | H12 | 178.9° | 180.0° |
C09 | C10 | C11 | N12 | 31.6° | 1.2° |
C09 | C10 | C11 | H1 | 119.3° | 118.9° |
C09 | C10 | C11 | H2 | 119.3° | 119.0° |
C09 | C10 | H1 | H2 | 122.1° | 122.2° |
C10 | C09 | C13 | H5 | 149.5° | 81.0° |
C10 | C09 | C13 | H6 | 89.0° | 155.8° |
C10 | C09 | C01 | H7 | 47.3° | 60.0° |
C10 | C09 | C01 | H8 | 72.1° | 60.0° |
C09 | C10 | C11 | H14 | 87.6° | 118.1° |
C09 | C10 | C11 | H15 | 150.8° | 120.6° |
N12 | C11 | C10 | H14 | 119.2° | 119.4° |
N12 | C11 | C10 | H15 | 119.2° | 119.3° |
N12 | C11 | C10 | H1 | 87.6° | 120.1° |
N12 | C11 | C10 | H2 | 150.9° | 117.8° |
C11 | N12 | C13 | H5 | 131.5° | 79.2° |
C11 | N12 | C13 | H6 | 106.9° | 157.7° |
N12 | C11 | H14 | H15 | 122.2° | 121.2° |
C04 | C05 | C06 | H11 | 179.5° | 180.0° |
C11 | C10 | H1 | H2 | 122.2° | 122.1° |
C10 | C11 | N12 | H3 | 133.7° | 95.2° |
C11 | C10 | C09 | H13 | 77.2° | 96.5° |
C10 | C11 | H14 | H15 | 122.2° | 121.2° |
H1 | C10 | C09 | H13 | 163.5° | 144.6° |
H1 | C10 | C11 | H14 | 153.1° | 0.8° |
H1 | C10 | C11 | H15 | 31.6° | 120.5° |
H2 | C10 | C09 | H13 | 42.1° | 22.5° |
H2 | C10 | C11 | H14 | 31.6° | 122.8° |
H2 | C10 | C11 | H15 | 89.9° | 1.6° |
H3 | N12 | C13 | H5 | 12.1° | 160.3° |
H3 | N12 | C13 | H6 | 133.7° | 37.1° |
H3 | N12 | C11 | H14 | 14.4° | 145.5° |
H3 | N12 | C11 | H15 | 107.1° | 24.1° |
H5 | C13 | C09 | H13 | 32.7° | 160.6° |
H6 | C13 | C09 | H13 | 154.3° | 37.5° |
H7 | C01 | C09 | H13 | 166.1° | 63.2° |
H7 | C01 | N02 | H16 | 94.5° | 120.0° |
H8 | C01 | C09 | H13 | 46.7° | 176.8° |
H8 | C01 | N02 | H16 | 146.1° | 120.0° |
H9 | C04 | C05 | H10 | 0.1° | 0.1° |
H10 | C05 | C06 | H11 | 0.5° | 0.1° |
H11 | C06 | C07 | H12 | 1.2° | 0.0° |