1JZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N5 | C10 | doub | 1.30Å | 1.33Å | |
N4 | C10 | sing | 1.37Å | 1.35Å | |
C10 | N3 | sing | 1.38Å | 1.32Å | |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C6 | C5 | sing | 1.51Å | 1.47Å | |
C5 | O2 | sing | 1.43Å | 1.27Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
N3 | C9 | sing | 1.40Å | 1.35Å | |
C9 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.08Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
N4 | HN4 | sing | 0.97Å | 1.00Å | |
N4 | HN4A | sing | 0.97Å | 1.00Å | |
N5 | HN5 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N5 | C10 | N4 | 120.0° | 120.1° |
N5 | C10 | N3 | 123.6° | 120.0° |
C10 | N5 | HN5 | 110.4° | 120.0° |
N4 | C10 | N3 | 115.8° | 120.0° |
C10 | N4 | HN4 | 110.4° | 120.1° |
C10 | N4 | HN4A | 124.8° | 119.9° |
C10 | N3 | C9 | 127.1° | 120.0° |
C10 | N3 | HN3 | 116.5° | 120.0° |
C11 | C12 | C6 | 119.7° | 120.1° |
C11 | C12 | H12 | 120.2° | 120.0° |
C12 | C11 | C9 | 121.5° | 119.9° |
C12 | C11 | H11 | 119.3° | 120.0° |
C6 | C12 | H12 | 120.2° | 119.9° |
C12 | C6 | C7 | 119.5° | 120.1° |
C12 | C6 | C5 | 117.9° | 120.0° |
C9 | C8 | C7 | 120.7° | 119.9° |
C9 | C8 | H8 | 119.7° | 120.0° |
C8 | C9 | N3 | 123.7° | 120.1° |
C8 | C9 | C11 | 118.3° | 119.9° |
C7 | C8 | H8 | 119.7° | 120.1° |
C8 | C7 | C6 | 120.3° | 120.1° |
C8 | C7 | H7 | 119.8° | 119.9° |
C6 | C7 | H7 | 119.8° | 120.0° |
C7 | C6 | C5 | 122.5° | 119.9° |
C6 | C5 | O2 | 112.6° | 109.4° |
C6 | C5 | H5 | 108.5° | 109.5° |
C6 | C5 | H5A | 107.7° | 109.4° |
O2 | C5 | H5 | 108.4° | 109.5° |
O2 | C5 | H5A | 107.7° | 109.5° |
C5 | O2 | HO2 | 109.5° | 113.9° |
H5 | C5 | H5A | 111.9° | 109.5° |
N3 | C9 | C11 | 117.9° | 120.1° |
C9 | N3 | HN3 | 116.4° | 120.0° |
C9 | C11 | H11 | 119.3° | 120.0° |
HN4 | N4 | HN4A | 124.8° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N5 | C10 | N4 | N3 | 172.1° | 179.7° |
N5 | C10 | N3 | C9 | 166.1° | 5.5° |
N5 | C10 | N3 | HN3 | 13.9° | 174.5° |
N5 | C10 | N4 | HN4 | 180.0° | 173.7° |
N5 | C10 | N4 | HN4A | 0.0° | 6.4° |
N4 | C10 | N3 | C9 | 22.1° | 174.8° |
N4 | C10 | N3 | HN3 | 157.9° | 5.2° |
C10 | N4 | HN4 | HN4A | 180.0° | 180.0° |
N4 | C10 | N5 | HN5 | 0.0° | 0.3° |
C10 | N3 | C9 | C8 | 15.1° | 147.1° |
C10 | N3 | C9 | HN3 | 180.0° | 180.0° |
C10 | N3 | C9 | C11 | 168.3° | 33.2° |
N3 | C10 | N4 | HN4 | 7.9° | 6.0° |
N3 | C10 | N4 | HN4A | 172.1° | 173.9° |
N3 | C10 | N5 | HN5 | 171.5° | 180.0° |
C11 | C12 | C6 | H12 | 180.0° | 179.8° |
C12 | C11 | C9 | C8 | 1.4° | 0.0° |
C11 | C12 | C6 | C7 | 0.6° | 0.2° |
C11 | C12 | C6 | C5 | 178.0° | 179.7° |
C12 | C11 | C9 | N3 | 175.4° | 179.8° |
C12 | C11 | C9 | H11 | 180.0° | 180.0° |
C12 | C6 | C7 | C8 | 1.2° | 0.0° |
C12 | C6 | C7 | C5 | 178.6° | 179.9° |
C12 | C6 | C7 | H7 | 178.9° | 179.8° |
C12 | C6 | C5 | O2 | 50.1° | 90.0° |
C12 | C6 | C5 | H5 | 170.1° | 150.0° |
C12 | C6 | C5 | H5A | 68.5° | 29.9° |
C6 | C12 | C11 | C9 | 1.9° | 0.2° |
C6 | C12 | C11 | H11 | 178.1° | 179.8° |
H12 | C12 | C6 | C7 | 179.4° | 180.0° |
H12 | C12 | C6 | C5 | 2.0° | 0.1° |
H12 | C12 | C11 | C9 | 178.1° | 180.0° |
H12 | C12 | C11 | H11 | 1.9° | 0.0° |
C9 | C8 | C7 | H8 | 180.0° | 179.8° |
C9 | C8 | C7 | C6 | 1.7° | 0.3° |
C9 | C8 | C7 | H7 | 178.3° | 179.9° |
C8 | C9 | N3 | C11 | 176.6° | 179.7° |
C8 | C9 | C11 | H11 | 178.6° | 180.0° |
C8 | C9 | N3 | HN3 | 164.9° | 33.0° |
C8 | C7 | C6 | H7 | 180.0° | 179.8° |
C8 | C7 | C6 | C5 | 179.7° | 179.9° |
C7 | C8 | C9 | N3 | 177.0° | 180.0° |
C7 | C8 | C9 | C11 | 0.4° | 0.3° |
H8 | C8 | C7 | C6 | 178.3° | 180.0° |
H8 | C8 | C7 | H7 | 1.7° | 0.2° |
H8 | C8 | C9 | N3 | 3.0° | 0.3° |
H8 | C8 | C9 | C11 | 179.6° | 180.0° |
C7 | C6 | C5 | O2 | 128.4° | 90.1° |
C7 | C6 | C5 | H5 | 8.4° | 29.9° |
C7 | C6 | C5 | H5A | 112.9° | 150.0° |
H7 | C7 | C6 | C5 | 0.3° | 0.2° |
C6 | C5 | O2 | H5 | 120.0° | 120.0° |
C6 | C5 | O2 | H5A | 118.7° | 119.9° |
C6 | C5 | H5 | H5A | 118.7° | 120.0° |
C6 | C5 | O2 | HO2 | 152.2° | 180.0° |
O2 | C5 | H5 | H5A | 118.7° | 120.1° |
H5 | C5 | O2 | HO2 | 87.7° | 60.0° |
H5A | C5 | O2 | HO2 | 33.6° | 60.1° |
N3 | C9 | C11 | H11 | 4.6° | 0.3° |
C11 | C9 | N3 | HN3 | 11.7° | 146.7° |