ZTR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C | doub | 1.21Å | 1.24Å | |
C | C9 | sing | 1.51Å | 1.52Å | |
C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.51Å | 1.52Å | |
C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | N | sing | 1.47Å | 1.45Å | |
C4 | C9 | sing | 1.51Å | 1.51Å | |
N | H1 | sing | 1.01Å | 1.00Å | |
N | H | sing | 1.01Å | 1.00Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C | O1 | sing | 1.34Å | 1.34Å | |
O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C | C9 | 121.2° | 120.0° |
O | C | O1 | 121.4° | 120.0° |
C | C9 | C4 | 115.0° | 109.5° |
C | C9 | H91 | 108.1° | 109.5° |
C | C9 | H92 | 108.1° | 109.5° |
C9 | C | O1 | 117.4° | 120.0° |
C8 | C7 | C6 | 119.7° | 120.0° |
C7 | C8 | C3 | 121.2° | 120.0° |
C8 | C7 | H7 | 120.2° | 120.0° |
C7 | C8 | H8 | 119.4° | 120.0° |
C7 | C6 | C5 | 119.7° | 120.0° |
C7 | C6 | H6 | 120.2° | 120.0° |
C6 | C7 | H7 | 120.1° | 120.0° |
C8 | C3 | C2 | 118.8° | 120.0° |
C8 | C3 | C4 | 118.9° | 120.0° |
C3 | C8 | H8 | 119.4° | 120.0° |
C6 | C5 | C4 | 121.1° | 120.0° |
C6 | C5 | H5 | 119.4° | 120.0° |
C5 | C6 | H6 | 120.2° | 120.0° |
C2 | C3 | C4 | 122.3° | 120.0° |
C3 | C2 | N | 113.8° | 109.5° |
C3 | C2 | H21 | 108.4° | 109.4° |
C3 | C2 | H22 | 108.4° | 109.4° |
C3 | C4 | C5 | 119.5° | 120.0° |
C3 | C4 | C9 | 121.7° | 120.0° |
C5 | C4 | C9 | 118.8° | 120.0° |
C4 | C5 | H5 | 119.5° | 120.0° |
C2 | N | H1 | 109.5° | 111.0° |
C2 | N | H | 109.5° | 111.0° |
N | C2 | H21 | 108.4° | 109.5° |
N | C2 | H22 | 108.4° | 109.5° |
C4 | C9 | H91 | 108.0° | 109.4° |
C4 | C9 | H92 | 108.1° | 109.4° |
H1 | N | H | 109.5° | 111.0° |
H21 | C2 | H22 | 109.5° | 109.5° |
H91 | C9 | H92 | 109.5° | 109.4° |
C | O1 | H2 | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C | C9 | O1 | 179.4° | 179.9° |
O | C | C9 | C4 | 17.3° | 0.0° |
O | C | C9 | H91 | 138.1° | 119.9° |
O | C | C9 | H92 | 103.5° | 120.0° |
O | C | O1 | H2 | 0.0° | 0.1° |
C | C9 | C4 | C3 | 71.9° | 85.0° |
C | C9 | C4 | C5 | 107.7° | 95.0° |
C | C9 | C4 | H91 | 120.8° | 120.0° |
C | C9 | C4 | H92 | 120.8° | 120.1° |
C | C9 | H91 | H92 | 117.5° | 120.1° |
C9 | C | O1 | H2 | 179.4° | 180.0° |
C8 | C7 | C6 | H7 | 180.0° | 179.5° |
C7 | C8 | C3 | H8 | 180.0° | 179.5° |
C8 | C7 | C6 | C5 | 0.7° | 0.3° |
C7 | C8 | C3 | C2 | 179.7° | 179.7° |
C7 | C8 | C3 | C4 | 0.4° | 0.5° |
C8 | C7 | C6 | H6 | 179.3° | 179.8° |
C6 | C7 | C8 | C3 | 0.5° | 0.5° |
C7 | C6 | C5 | H6 | 180.0° | 179.9° |
C7 | C6 | C5 | C4 | 0.0° | 0.0° |
C7 | C6 | C5 | H5 | 180.0° | 180.0° |
C6 | C7 | C8 | H8 | 179.5° | 180.0° |
C8 | C3 | C2 | C4 | 180.0° | 179.8° |
C8 | C3 | C4 | C5 | 1.1° | 0.3° |
C8 | C3 | C2 | N | 102.6° | 100.2° |
C8 | C3 | C4 | C9 | 179.4° | 179.7° |
C8 | C3 | C2 | H21 | 18.1° | 139.8° |
C8 | C3 | C2 | H22 | 136.8° | 19.7° |
C3 | C8 | C7 | H7 | 179.5° | 180.0° |
C6 | C5 | C4 | C3 | 0.9° | 0.0° |
C6 | C5 | C4 | H5 | 180.0° | 180.0° |
C6 | C5 | C4 | C9 | 179.6° | 180.0° |
C5 | C6 | C7 | H7 | 179.3° | 179.7° |
C2 | C3 | C4 | C5 | 179.0° | 180.0° |
C3 | C2 | N | H21 | 120.6° | 120.0° |
C3 | C2 | N | H22 | 120.6° | 120.0° |
C2 | C3 | C4 | C9 | 0.5° | 0.0° |
C3 | C2 | N | H1 | 180.0° | 56.1° |
C3 | C2 | N | H | 60.0° | 180.0° |
C3 | C2 | H21 | H22 | 118.0° | 120.0° |
C2 | C3 | C8 | H8 | 0.3° | 0.2° |
C3 | C4 | C5 | C9 | 179.5° | 180.0° |
C4 | C3 | C2 | N | 77.4° | 80.0° |
C4 | C3 | C2 | H21 | 162.0° | 40.0° |
C4 | C3 | C2 | H22 | 43.2° | 160.0° |
C3 | C4 | C5 | H5 | 179.1° | 180.0° |
C4 | C3 | C8 | H8 | 179.6° | 180.0° |
C3 | C4 | C9 | H91 | 49.0° | 155.0° |
C3 | C4 | C9 | H92 | 167.3° | 35.1° |
C4 | C5 | C6 | H6 | 180.0° | 179.9° |
C5 | C4 | C9 | H91 | 131.5° | 25.0° |
C5 | C4 | C9 | H92 | 13.2° | 144.9° |
C2 | N | H1 | H | 120.0° | 123.9° |
N | C2 | H21 | H22 | 118.1° | 120.1° |
C9 | C4 | C5 | H5 | 0.4° | 0.0° |
C4 | C9 | H91 | H92 | 117.5° | 119.9° |
C4 | C9 | C | O1 | 163.2° | 180.0° |
H1 | N | C2 | H21 | 59.4° | 176.0° |
H1 | N | C2 | H22 | 59.4° | 63.9° |
H | N | C2 | H21 | 179.4° | 60.0° |
H | N | C2 | H22 | 60.6° | 60.0° |
H5 | C5 | C6 | H6 | 0.0° | 0.1° |
H6 | C6 | C7 | H7 | 0.7° | 0.3° |
H7 | C7 | C8 | H8 | 0.5° | 0.5° |
H91 | C9 | C | O1 | 42.5° | 60.0° |
H92 | C9 | C | O1 | 75.9° | 60.0° |