IWD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.35Å | 1.42Å | Aromatic |
N1 | C6 | sing | 1.37Å | 1.35Å | Aromatic |
N1 | C7 | sing | 1.47Å | 1.48Å | |
C2 | O2 | doub | 1.22Å | 1.21Å | |
C2 | N3 | sing | 1.34Å | 1.41Å | Aromatic |
N3 | C4 | sing | 1.35Å | 1.37Å | Aromatic |
N3 | H3 | sing | 0.97Å | 1.02Å | |
C4 | O4 | doub | 1.22Å | 1.22Å | |
C4 | C5 | sing | 1.42Å | 1.53Å | Aromatic |
C5 | I5 | sing | 2.09Å | 2.08Å | |
C5 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C8 | N8 | sing | 1.47Å | 1.50Å | |
C8 | C9 | sing | 1.51Å | 1.54Å | |
C8 | H8 | sing | 1.09Å | 1.12Å | |
N8 | H81 | sing | 1.01Å | 1.02Å | |
N8 | H82 | sing | 1.01Å | 1.02Å | |
C9 | O91 | doub | 1.21Å | 1.22Å | |
C9 | O92 | sing | 1.34Å | 1.29Å | |
O92 | H92O | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 122.1° | 120.6° |
C2 | N1 | C7 | 120.5° | 119.7° |
N1 | C2 | O2 | 124.6° | 119.5° |
N1 | C2 | N3 | 113.7° | 120.9° |
C6 | N1 | C7 | 117.2° | 119.7° |
N1 | C6 | C5 | 124.1° | 119.7° |
N1 | C6 | H6 | 118.1° | 120.1° |
N1 | C7 | C8 | 113.6° | 109.4° |
N1 | C7 | H71 | 110.7° | 109.5° |
N1 | C7 | H72 | 110.7° | 109.5° |
O2 | C2 | N3 | 121.7° | 119.6° |
C2 | N3 | C4 | 128.3° | 120.3° |
C2 | N3 | H3 | 117.7° | 119.8° |
C4 | N3 | H3 | 114.0° | 119.8° |
N3 | C4 | O4 | 122.5° | 120.3° |
N3 | C4 | C5 | 113.2° | 119.4° |
O4 | C4 | C5 | 124.3° | 120.3° |
C4 | C5 | I5 | 120.5° | 120.4° |
C4 | C5 | C6 | 118.6° | 119.1° |
I5 | C5 | C6 | 120.9° | 120.5° |
C5 | C6 | H6 | 117.8° | 120.1° |
C8 | C7 | H71 | 110.7° | 109.6° |
C8 | C7 | H72 | 110.7° | 109.5° |
C7 | C8 | N8 | 108.9° | 109.5° |
C7 | C8 | C9 | 115.2° | 109.4° |
C7 | C8 | H8 | 106.3° | 109.6° |
H71 | C7 | H72 | 99.7° | 109.5° |
N8 | C8 | C9 | 110.7° | 109.5° |
N8 | C8 | H8 | 111.2° | 109.5° |
C8 | N8 | H81 | 108.9° | 106.7° |
C8 | N8 | H82 | 112.4° | 106.7° |
C9 | C8 | H8 | 104.4° | 109.5° |
C8 | C9 | O91 | 119.1° | 120.0° |
C8 | C9 | O92 | 114.3° | 120.0° |
H81 | N8 | H82 | 112.4° | 106.8° |
O91 | C9 | O92 | 126.6° | 120.1° |
C9 | O92 | H92O | 114.2° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N1 | C6 | C7 | 175.6° | 179.6° |
N1 | C2 | O2 | N3 | 179.8° | 179.4° |
N1 | C2 | N3 | C4 | 0.5° | 0.6° |
N1 | C2 | N3 | H3 | 179.6° | 179.7° |
C2 | N1 | C6 | C5 | 2.5° | 0.3° |
C2 | N1 | C6 | H6 | 177.5° | 179.7° |
C2 | N1 | C7 | C8 | 68.9° | 90.3° |
C2 | N1 | C7 | H71 | 56.3° | 149.6° |
C2 | N1 | C7 | H72 | 165.9° | 29.6° |
C6 | N1 | C2 | O2 | 178.4° | 180.0° |
C6 | N1 | C2 | N3 | 1.5° | 0.6° |
N1 | C6 | C5 | C4 | 2.2° | 0.1° |
N1 | C6 | C5 | I5 | 179.5° | 180.0° |
N1 | C6 | C5 | H6 | 180.0° | 179.9° |
C6 | N1 | C7 | C8 | 106.8° | 90.1° |
C6 | N1 | C7 | H71 | 128.0° | 30.0° |
C6 | N1 | C7 | H72 | 18.4° | 150.0° |
C7 | N1 | C2 | O2 | 2.9° | 0.4° |
C7 | N1 | C2 | N3 | 176.9° | 179.8° |
C7 | N1 | C6 | C5 | 178.1° | 180.0° |
C7 | N1 | C6 | H6 | 1.9° | 0.1° |
N1 | C7 | C8 | H71 | 125.2° | 120.0° |
N1 | C7 | C8 | H72 | 125.2° | 120.0° |
N1 | C7 | H71 | H72 | 116.6° | 120.0° |
N1 | C7 | C8 | N8 | 69.8° | 60.0° |
N1 | C7 | C8 | C9 | 165.2° | 180.0° |
N1 | C7 | C8 | H8 | 50.2° | 60.0° |
O2 | C2 | N3 | C4 | 179.4° | 180.0° |
O2 | C2 | N3 | H3 | 0.6° | 0.3° |
C2 | N3 | C4 | H3 | 180.0° | 179.7° |
C2 | N3 | C4 | O4 | 179.1° | 179.7° |
C2 | N3 | C4 | C5 | 0.3° | 0.3° |
N3 | C4 | O4 | C5 | 178.7° | 180.0° |
N3 | C4 | C5 | I5 | 178.3° | 180.0° |
N3 | C4 | C5 | C6 | 1.1° | 0.0° |
H3 | N3 | C4 | O4 | 0.9° | 0.0° |
H3 | N3 | C4 | C5 | 179.8° | 180.0° |
O4 | C4 | C5 | I5 | 2.9° | 0.0° |
O4 | C4 | C5 | C6 | 179.9° | 180.0° |
C4 | C5 | I5 | C6 | 177.2° | 179.9° |
C4 | C5 | C6 | H6 | 177.7° | 180.0° |
I5 | C5 | C6 | H6 | 0.5° | 0.1° |
C8 | C7 | H71 | H72 | 116.6° | 120.0° |
C7 | C8 | N8 | C9 | 127.6° | 119.9° |
C7 | C8 | N8 | H8 | 116.8° | 120.1° |
C7 | C8 | C9 | H8 | 116.2° | 120.1° |
C7 | C8 | N8 | H81 | 180.0° | 59.9° |
C7 | C8 | N8 | H82 | 54.8° | 53.9° |
C7 | C8 | C9 | O91 | 125.9° | 90.0° |
C7 | C8 | C9 | O92 | 51.9° | 90.1° |
H71 | C7 | C8 | N8 | 165.0° | 60.0° |
H71 | C7 | C8 | C9 | 40.0° | 60.0° |
H71 | C7 | C8 | H8 | 75.0° | 180.0° |
H72 | C7 | C8 | N8 | 55.5° | 180.0° |
H72 | C7 | C8 | C9 | 69.5° | 60.1° |
H72 | C7 | C8 | H8 | 175.4° | 60.0° |
N8 | C8 | C9 | H8 | 119.7° | 120.0° |
C8 | N8 | H81 | H82 | 125.2° | 113.7° |
N8 | C8 | C9 | O91 | 1.9° | 29.9° |
N8 | C8 | C9 | O92 | 176.0° | 150.0° |
C9 | C8 | N8 | H81 | 52.4° | 60.0° |
C9 | C8 | N8 | H82 | 177.6° | 173.8° |
C8 | C9 | O91 | O92 | 177.6° | 179.9° |
C8 | C9 | O92 | H92O | 179.9° | 179.9° |
H8 | C8 | N8 | H81 | 63.1° | 180.0° |
H8 | C8 | N8 | H82 | 62.1° | 66.2° |
H8 | C8 | C9 | O91 | 117.9° | 149.9° |
H8 | C8 | C9 | O92 | 64.2° | 30.0° |
O91 | C9 | O92 | H92O | 2.4° | 0.0° |