GI3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.48Å | 1.48Å | |
C1 | N10 | doub | 1.39Å | 1.34Å | Aromatic |
C1 | N1 | sing | 1.38Å | 1.35Å | Aromatic |
C2 | O2 | sing | 1.42Å | 1.44Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
O2 | HA | sing | 0.97Å | 0.95Å | |
C3 | O3 | sing | 1.42Å | 1.42Å | |
C3 | C4 | sing | 1.54Å | 1.57Å | |
C3 | H3 | sing | 1.10Å | 1.12Å | |
C80 | N10 | sing | 1.39Å | 1.34Å | Aromatic |
C80 | C7 | doub | 1.35Å | 1.38Å | Aromatic |
C80 | H80 | sing | 1.08Å | 1.10Å | |
O3 | HB | sing | 0.97Å | 0.95Å | |
C4 | O4 | sing | 1.43Å | 1.44Å | |
C4 | C5 | sing | 1.55Å | 1.52Å | |
C4 | H4 | sing | 1.10Å | 1.12Å | |
N10 | C5 | sing | 1.45Å | 1.47Å | |
O4 | HC | sing | 0.97Å | 0.95Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | H5 | sing | 1.10Å | 1.11Å | |
C6 | O6 | sing | 1.41Å | 1.43Å | |
C6 | H6C1 | sing | 1.09Å | 1.11Å | |
C6 | H6C2 | sing | 1.09Å | 1.11Å | |
O6 | H6 | sing | 0.97Å | 0.95Å | |
N1 | C7 | sing | 1.38Å | 1.35Å | Aromatic |
N1 | H1 | sing | 1.01Å | 1.02Å | |
C7 | C8 | sing | 1.45Å | 1.47Å | |
C8 | O8 | sing | 1.35Å | 1.32Å | |
C8 | O9 | doub | 1.23Å | 1.22Å | |
O8 | H8 | sing | 0.98Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | N10 | 126.5° | 125.6° |
C2 | C1 | N1 | 125.4° | 128.1° |
C1 | C2 | O2 | 108.1° | 104.1° |
C1 | C2 | C3 | 108.8° | 110.9° |
C1 | C2 | H2 | 111.7° | 109.7° |
N10 | C1 | N1 | 108.1° | 106.2° |
C1 | N10 | C80 | 109.4° | 108.2° |
C1 | N10 | C5 | 123.8° | 124.2° |
C1 | N1 | C7 | 108.1° | 108.9° |
C1 | N1 | H1 | 112.7° | 128.0° |
O2 | C2 | C3 | 112.0° | 110.7° |
O2 | C2 | H2 | 108.5° | 109.0° |
C2 | O2 | HA | 108.1° | 107.0° |
C3 | C2 | H2 | 107.8° | 112.3° |
C2 | C3 | O3 | 106.5° | 109.6° |
C2 | C3 | C4 | 110.2° | 113.4° |
C2 | C3 | H3 | 113.9° | 108.5° |
O3 | C3 | C4 | 116.8° | 109.3° |
O3 | C3 | H3 | 106.9° | 107.3° |
C3 | O3 | HB | 106.5° | 106.2° |
C4 | C3 | H3 | 102.8° | 108.6° |
C3 | C4 | O4 | 118.6° | 108.1° |
C3 | C4 | C5 | 108.2° | 114.7° |
C3 | C4 | H4 | 104.1° | 109.5° |
N10 | C80 | C7 | 106.6° | 108.1° |
N10 | C80 | H80 | 125.6° | 121.0° |
C80 | N10 | C5 | 126.8° | 127.4° |
C7 | C80 | H80 | 127.8° | 130.9° |
C80 | C7 | N1 | 107.8° | 108.6° |
C80 | C7 | C8 | 126.6° | 127.3° |
O4 | C4 | C5 | 109.6° | 108.9° |
O4 | C4 | H4 | 102.4° | 106.7° |
C4 | O4 | HC | 118.6° | 106.3° |
C5 | C4 | H4 | 114.0° | 108.7° |
C4 | C5 | N10 | 101.1° | 110.0° |
C4 | C5 | C6 | 114.5° | 112.4° |
C4 | C5 | H5 | 111.8° | 108.5° |
N10 | C5 | C6 | 109.5° | 109.5° |
N10 | C5 | H5 | 116.6° | 108.5° |
C6 | C5 | H5 | 103.7° | 107.8° |
C5 | C6 | O6 | 111.8° | 108.3° |
C5 | C6 | H6C1 | 111.3° | 109.7° |
C5 | C6 | H6C2 | 111.4° | 109.7° |
O6 | C6 | H6C1 | 111.4° | 109.6° |
O6 | C6 | H6C2 | 111.4° | 109.6° |
C6 | O6 | H6 | 111.8° | 107.2° |
H6C1 | C6 | H6C2 | 99.0° | 110.0° |
C7 | N1 | H1 | 112.7° | 123.1° |
N1 | C7 | C8 | 125.5° | 124.1° |
C7 | C8 | O8 | 117.9° | 110.3° |
C7 | C8 | O9 | 120.2° | 125.1° |
O8 | C8 | O9 | 121.8° | 124.6° |
C8 | O8 | H8 | 117.9° | 112.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | N10 | N1 | 179.3° | 177.5° |
C1 | C2 | O2 | C3 | 119.9° | 119.1° |
C1 | C2 | O2 | H2 | 121.3° | 116.9° |
C1 | C2 | C3 | H2 | 121.3° | 123.0° |
C1 | C2 | O2 | HA | 180.0° | 130.4° |
C1 | C2 | C3 | O3 | 155.5° | 85.3° |
C1 | C2 | C3 | C4 | 27.9° | 37.1° |
C1 | C2 | C3 | H3 | 87.0° | 157.8° |
C2 | C1 | N10 | C80 | 179.7° | 177.3° |
C2 | C1 | N10 | C5 | 2.1° | 5.9° |
C2 | C1 | N1 | C7 | 179.2° | 177.2° |
C2 | C1 | N1 | H1 | 53.9° | 1.5° |
N10 | C1 | C2 | O2 | 116.1° | 104.6° |
N10 | C1 | C2 | C3 | 5.8° | 14.4° |
N10 | C1 | C2 | H2 | 124.6° | 138.9° |
C1 | N10 | C80 | C5 | 178.1° | 176.7° |
C1 | N10 | C80 | C7 | 0.8° | 0.2° |
C1 | N10 | C80 | H80 | 179.2° | 179.8° |
C1 | N10 | C5 | C4 | 34.7° | 19.3° |
C1 | N10 | C5 | C6 | 155.9° | 104.7° |
C1 | N10 | C5 | H5 | 86.8° | 137.9° |
N10 | C1 | N1 | C7 | 0.2° | 0.3° |
N10 | C1 | N1 | H1 | 125.4° | 178.9° |
N1 | C1 | C2 | O2 | 63.1° | 72.4° |
N1 | C1 | C2 | C3 | 175.0° | 168.6° |
N1 | C1 | C2 | H2 | 56.2° | 44.1° |
N1 | C1 | N10 | C80 | 0.4° | 0.3° |
C1 | N1 | C7 | C80 | 0.7° | 0.2° |
N1 | C1 | N10 | C5 | 178.6° | 176.6° |
C1 | N1 | C7 | H1 | 125.2° | 178.7° |
C1 | N1 | C7 | C8 | 178.6° | 179.9° |
O2 | C2 | C3 | H2 | 119.3° | 122.0° |
O2 | C2 | C3 | O3 | 85.0° | 159.7° |
O2 | C2 | C3 | C4 | 147.4° | 77.9° |
O2 | C2 | C3 | H3 | 32.5° | 42.9° |
C3 | C2 | O2 | HA | 60.1° | 11.3° |
C2 | C3 | O3 | C4 | 123.6° | 124.8° |
C2 | C3 | O3 | H3 | 122.0° | 117.6° |
C2 | C3 | C4 | H3 | 121.7° | 120.7° |
C2 | C3 | O3 | HB | 180.0° | 172.2° |
C2 | C3 | C4 | O4 | 165.9° | 67.5° |
C2 | C3 | C4 | C5 | 68.6° | 54.1° |
C2 | C3 | C4 | H4 | 53.0° | 176.6° |
H2 | C2 | O2 | HA | 58.7° | 112.6° |
H2 | C2 | C3 | O3 | 34.2° | 37.7° |
H2 | C2 | C3 | C4 | 93.3° | 160.1° |
H2 | C2 | C3 | H3 | 151.7° | 79.1° |
O3 | C3 | C4 | H3 | 116.6° | 116.7° |
O3 | C3 | C4 | O4 | 44.3° | 169.9° |
O3 | C3 | C4 | C5 | 169.8° | 68.4° |
O3 | C3 | C4 | H4 | 68.6° | 54.0° |
C4 | C3 | O3 | HB | 56.4° | 63.0° |
C3 | C4 | O4 | C5 | 124.8° | 125.2° |
C3 | C4 | O4 | H4 | 113.8° | 117.7° |
C3 | C4 | C5 | H4 | 115.2° | 122.9° |
C3 | C4 | C5 | N10 | 67.1° | 42.7° |
C3 | C4 | O4 | HC | 180.0° | 56.8° |
C3 | C4 | C5 | C6 | 175.3° | 79.6° |
C3 | C4 | C5 | H5 | 57.7° | 161.2° |
H3 | C3 | O3 | HB | 58.0° | 54.6° |
H3 | C3 | C4 | O4 | 72.4° | 53.2° |
H3 | C3 | C4 | C5 | 53.2° | 174.8° |
H3 | C3 | C4 | H4 | 174.8° | 62.7° |
N10 | C80 | C7 | H80 | 180.0° | 179.6° |
C80 | N10 | C5 | C4 | 143.2° | 164.5° |
C80 | N10 | C5 | C6 | 21.9° | 71.5° |
C80 | N10 | C5 | H5 | 95.4° | 45.9° |
N10 | C80 | C7 | N1 | 0.9° | 0.0° |
N10 | C80 | C7 | C8 | 178.4° | 179.9° |
C7 | C80 | N10 | C5 | 178.9° | 176.6° |
C80 | C7 | N1 | C8 | 179.3° | 179.9° |
C80 | C7 | N1 | H1 | 125.9° | 178.9° |
C80 | C7 | C8 | O8 | 147.9° | 0.0° |
C80 | C7 | C8 | O9 | 29.9° | 180.0° |
H80 | C80 | N10 | C5 | 1.1° | 3.1° |
H80 | C80 | C7 | N1 | 179.1° | 179.6° |
H80 | C80 | C7 | C8 | 1.6° | 0.3° |
O4 | C4 | C5 | H4 | 114.1° | 115.9° |
O4 | C4 | C5 | N10 | 162.3° | 78.6° |
O4 | C4 | C5 | C6 | 44.7° | 159.2° |
O4 | C4 | C5 | H5 | 72.9° | 40.0° |
C4 | C5 | N10 | C6 | 121.2° | 124.0° |
C4 | C5 | N10 | H5 | 121.5° | 118.6° |
C5 | C4 | O4 | HC | 55.2° | 68.4° |
C4 | C5 | C6 | H5 | 122.1° | 119.6° |
C4 | C5 | C6 | O6 | 64.3° | 60.5° |
C4 | C5 | C6 | H6C1 | 61.0° | 180.0° |
C4 | C5 | C6 | H6C2 | 170.4° | 59.1° |
H4 | C4 | C5 | N10 | 48.2° | 165.5° |
H4 | C4 | O4 | HC | 66.2° | 174.4° |
H4 | C4 | C5 | C6 | 69.5° | 43.3° |
H4 | C4 | C5 | H5 | 173.0° | 75.9° |
N10 | C5 | C6 | H5 | 125.2° | 117.8° |
N10 | C5 | C6 | O6 | 48.4° | 176.9° |
N10 | C5 | C6 | H6C1 | 173.6° | 57.4° |
N10 | C5 | C6 | H6C2 | 76.9° | 63.5° |
C5 | C6 | O6 | H6C1 | 125.2° | 119.6° |
C5 | C6 | O6 | H6C2 | 125.3° | 119.6° |
C5 | C6 | H6C1 | H6C2 | 117.3° | 120.7° |
C5 | C6 | O6 | H6 | 180.0° | 45.7° |
H5 | C5 | C6 | O6 | 173.6° | 59.1° |
H5 | C5 | C6 | H6C1 | 61.2° | 60.4° |
H5 | C5 | C6 | H6C2 | 48.3° | 178.7° |
O6 | C6 | H6C1 | H6C2 | 117.3° | 120.5° |
H6C1 | C6 | O6 | H6 | 54.7° | 73.9° |
H6C2 | C6 | O6 | H6 | 54.8° | 165.3° |
N1 | C7 | C8 | O8 | 31.3° | 179.9° |
N1 | C7 | C8 | O9 | 150.9° | 0.1° |
H1 | N1 | C7 | C8 | 53.4° | 1.2° |
C7 | C8 | O8 | O9 | 177.7° | 179.9° |
C7 | C8 | O8 | H8 | 180.0° | 180.0° |
O9 | C8 | O8 | H8 | 2.3° | 0.1° |