GI2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.52Å | 1.51Å | |
C1 | C7B | sing | 1.48Å | 1.52Å | |
C1 | H1C1 | sing | 1.10Å | 1.12Å | |
C1 | H1C2 | sing | 1.10Å | 1.12Å | |
C2 | O1 | sing | 1.37Å | 1.36Å | |
C2 | O5 | doub | 1.22Å | 1.23Å | |
C4 | O1 | sing | 1.43Å | 1.45Å | |
C4 | H4C1 | sing | 1.09Å | 1.12Å | |
C4 | H4C2 | sing | 1.09Å | 1.12Å | |
C4 | H4C3 | sing | 1.09Å | 1.12Å | |
C1B | C2B | sing | 1.48Å | 1.54Å | |
C1B | N1B | doub | 1.39Å | 1.40Å | Aromatic |
C1B | N2B | sing | 1.38Å | 1.33Å | Aromatic |
C2B | C3B | sing | 1.53Å | 1.53Å | |
C2B | O2B | sing | 1.42Å | 1.42Å | |
C2B | H2B | sing | 1.10Å | 1.11Å | |
C3B | C4B | sing | 1.54Å | 1.56Å | |
C3B | O3B | sing | 1.43Å | 1.42Å | |
C3B | H3B | sing | 1.10Å | 1.11Å | |
C4B | C5B | sing | 1.55Å | 1.54Å | |
C4B | O4B | sing | 1.43Å | 1.42Å | |
C4B | H4B | sing | 1.10Å | 1.11Å | |
C5B | C6B | sing | 1.53Å | 1.52Å | |
C5B | N1B | sing | 1.45Å | 1.47Å | |
C5B | H5B | sing | 1.10Å | 1.12Å | |
C6B | O6B | sing | 1.41Å | 1.43Å | |
C6B | H6B1 | sing | 1.09Å | 1.12Å | |
C6B | H6B2 | sing | 1.09Å | 1.12Å | |
O2B | HB | sing | 0.97Å | 0.95Å | |
O3B | HC | sing | 0.97Å | 0.95Å | |
O4B | HD | sing | 0.97Å | 0.95Å | |
N1B | C8B | sing | 1.39Å | 1.34Å | Aromatic |
O6B | H6B | sing | 0.97Å | 0.95Å | |
N2B | C7B | sing | 1.39Å | 1.33Å | Aromatic |
N2B | HA | sing | 1.01Å | 1.02Å | |
C7B | C8B | doub | 1.35Å | 1.34Å | Aromatic |
C8B | H8B | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C7B | 110.3° | 111.5° |
C2 | C1 | H1C1 | 111.9° | 108.0° |
C2 | C1 | H1C2 | 111.9° | 108.7° |
C1 | C2 | O1 | 118.5° | 108.9° |
C1 | C2 | O5 | 121.1° | 125.4° |
C7B | C1 | H1C1 | 111.9° | 110.0° |
C7B | C1 | H1C2 | 111.9° | 109.5° |
C1 | C7B | N2B | 124.1° | 123.0° |
C1 | C7B | C8B | 128.2° | 129.6° |
H1C1 | C1 | H1C2 | 98.5° | 109.0° |
O1 | C2 | O5 | 120.4° | 125.7° |
C2 | O1 | C4 | 114.3° | 115.5° |
O1 | C4 | H4C1 | 110.4° | 109.5° |
O1 | C4 | H4C2 | 110.5° | 109.5° |
O1 | C4 | H4C3 | 114.3° | 109.0° |
H4C1 | C4 | H4C2 | 99.8° | 110.1° |
H4C1 | C4 | H4C3 | 110.4° | 109.4° |
H4C2 | C4 | H4C3 | 110.4° | 109.4° |
C2B | C1B | N1B | 124.6° | 125.2° |
C2B | C1B | N2B | 129.8° | 128.5° |
C1B | C2B | C3B | 111.9° | 110.1° |
C1B | C2B | O2B | 110.5° | 107.6° |
C1B | C2B | H2B | 106.9° | 109.1° |
N1B | C1B | N2B | 105.5° | 106.3° |
C1B | N1B | C5B | 120.3° | 123.4° |
C1B | N1B | C8B | 107.1° | 107.8° |
C1B | N2B | C7B | 110.7° | 109.4° |
C1B | N2B | HA | 111.7° | 127.8° |
C3B | C2B | O2B | 108.9° | 110.2° |
C3B | C2B | H2B | 108.6° | 111.8° |
C2B | C3B | C4B | 111.1° | 111.8° |
C2B | C3B | O3B | 107.1° | 107.0° |
C2B | C3B | H3B | 111.7° | 111.6° |
O2B | C2B | H2B | 110.0° | 107.9° |
C2B | O2B | HB | 110.5° | 106.8° |
C4B | C3B | O3B | 114.2° | 109.2° |
C4B | C3B | H3B | 104.3° | 110.6° |
C3B | C4B | C5B | 109.1° | 112.5° |
C3B | C4B | O4B | 112.5° | 108.9° |
C3B | C4B | H4B | 107.9° | 109.6° |
O3B | C3B | H3B | 108.5° | 106.4° |
C3B | O3B | HC | 107.1° | 106.6° |
C5B | C4B | O4B | 110.2° | 107.7° |
C5B | C4B | H4B | 110.3° | 111.0° |
C4B | C5B | C6B | 113.1° | 110.0° |
C4B | C5B | N1B | 108.4° | 110.4° |
C4B | C5B | H5B | 107.7° | 109.0° |
O4B | C4B | H4B | 106.7° | 106.9° |
C4B | O4B | HD | 112.5° | 106.3° |
C6B | C5B | N1B | 109.4° | 111.4° |
C6B | C5B | H5B | 106.7° | 107.4° |
C5B | C6B | O6B | 112.2° | 108.4° |
C5B | C6B | H6B1 | 111.2° | 109.7° |
C5B | C6B | H6B2 | 111.2° | 109.8° |
N1B | C5B | H5B | 111.6° | 108.6° |
C5B | N1B | C8B | 132.5° | 128.3° |
O6B | C6B | H6B1 | 111.2° | 109.5° |
O6B | C6B | H6B2 | 111.2° | 109.5° |
C6B | O6B | H6B | 112.2° | 107.2° |
H6B1 | C6B | H6B2 | 99.1° | 110.0° |
N1B | C8B | C7B | 108.9° | 109.0° |
N1B | C8B | H8B | 125.7° | 121.0° |
C7B | N2B | HA | 111.8° | 122.8° |
N2B | C7B | C8B | 107.7° | 107.4° |
C7B | C8B | H8B | 125.4° | 130.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C7B | H1C1 | 125.2° | 119.8° |
C2 | C1 | C7B | H1C2 | 125.3° | 120.4° |
C2 | C1 | H1C1 | H1C2 | 117.8° | 118.0° |
C1 | C2 | O1 | O5 | 179.6° | 179.3° |
C1 | C2 | O1 | C4 | 163.5° | 179.2° |
C2 | C1 | C7B | N2B | 65.5° | 91.3° |
C2 | C1 | C7B | C8B | 115.2° | 89.8° |
C7B | C1 | H1C1 | H1C2 | 117.8° | 120.1° |
C7B | C1 | C2 | O1 | 164.8° | 179.8° |
C7B | C1 | C2 | O5 | 15.6° | 0.9° |
C1 | C7B | N2B | C1B | 178.5° | 178.3° |
C1 | C7B | C8B | N1B | 178.5° | 179.9° |
C1 | C7B | N2B | C8B | 179.4° | 179.1° |
C1 | C7B | N2B | HA | 56.2° | 0.2° |
C1 | C7B | C8B | H8B | 1.5° | 0.2° |
H1C1 | C1 | C2 | O1 | 39.6° | 59.2° |
H1C1 | C1 | C2 | O5 | 140.9° | 120.1° |
H1C1 | C1 | C7B | N2B | 59.7° | 148.9° |
H1C1 | C1 | C7B | C8B | 119.5° | 30.0° |
H1C2 | C1 | C2 | O1 | 69.9° | 59.0° |
H1C2 | C1 | C2 | O5 | 109.6° | 121.7° |
H1C2 | C1 | C7B | N2B | 169.2° | 29.0° |
H1C2 | C1 | C7B | C8B | 10.0° | 149.9° |
C2 | O1 | C4 | H4C1 | 54.7° | 160.1° |
C2 | O1 | C4 | H4C2 | 54.8° | 79.1° |
C2 | O1 | C4 | H4C3 | 180.0° | 40.4° |
O5 | C2 | O1 | C4 | 16.1° | 0.0° |
O1 | C4 | H4C1 | H4C2 | 116.3° | 120.5° |
O1 | C4 | H4C1 | H4C3 | 127.4° | 119.4° |
O1 | C4 | H4C2 | H4C3 | 127.4° | 119.3° |
H4C1 | C4 | H4C2 | H4C3 | 116.3° | 120.2° |
C2B | C1B | N1B | N2B | 177.6° | 178.8° |
C1B | C2B | C3B | O2B | 122.5° | 118.5° |
C1B | C2B | C3B | H2B | 117.7° | 121.4° |
C1B | C2B | O2B | H2B | 117.8° | 117.5° |
C1B | C2B | C3B | C4B | 31.6° | 43.3° |
C1B | C2B | C3B | O3B | 157.0° | 162.8° |
C1B | C2B | C3B | H3B | 84.4° | 81.2° |
C2B | C1B | N1B | C5B | 1.6° | 6.4° |
C1B | C2B | O2B | HB | 180.0° | 169.0° |
C2B | C1B | N1B | C8B | 177.6° | 178.7° |
C2B | C1B | N2B | C7B | 177.9° | 179.2° |
C2B | C1B | N2B | HA | 52.7° | 1.3° |
N1B | C1B | C2B | C3B | 1.2° | 18.0° |
N1B | C1B | C2B | O2B | 122.7° | 138.1° |
N1B | C1B | C2B | H2B | 117.6° | 105.1° |
C1B | N1B | C5B | C4B | 31.9° | 19.7° |
C1B | N1B | C5B | C6B | 155.7° | 142.1° |
C1B | N1B | C5B | C8B | 178.9° | 170.6° |
C1B | N1B | C5B | H5B | 86.5° | 99.8° |
N1B | C1B | N2B | C7B | 0.5° | 2.1° |
N1B | C1B | N2B | HA | 124.8° | 180.0° |
C1B | N1B | C8B | C7B | 0.6° | 2.1° |
C1B | N1B | C8B | H8B | 179.4° | 177.5° |
N2B | C1B | C2B | C3B | 178.3° | 163.6° |
N2B | C1B | C2B | O2B | 60.2° | 43.4° |
N2B | C1B | C2B | H2B | 59.5° | 73.4° |
N2B | C1B | N1B | C5B | 179.2° | 174.8° |
N2B | C1B | N1B | C8B | 0.1° | 2.5° |
C1B | N2B | C7B | HA | 125.2° | 178.1° |
C1B | N2B | C7B | C8B | 0.8° | 0.8° |
C3B | C2B | O2B | H2B | 118.9° | 122.4° |
C2B | C3B | C4B | O3B | 121.3° | 118.3° |
C2B | C3B | C4B | H3B | 120.5° | 125.0° |
C2B | C3B | O3B | H3B | 120.7° | 119.4° |
C2B | C3B | C4B | C5B | 63.7° | 60.0° |
C2B | C3B | C4B | O4B | 173.7° | 179.3° |
C2B | C3B | C4B | H4B | 56.2° | 64.0° |
C3B | C2B | O2B | HB | 56.7° | 49.0° |
C2B | C3B | O3B | HC | 180.0° | 164.5° |
O2B | C2B | C3B | C4B | 154.1° | 161.8° |
O2B | C2B | C3B | O3B | 80.5° | 78.6° |
O2B | C2B | C3B | H3B | 38.1° | 37.4° |
H2B | C2B | C3B | C4B | 86.2° | 78.1° |
H2B | C2B | C3B | O3B | 39.2° | 41.4° |
H2B | C2B | C3B | H3B | 157.9° | 157.4° |
H2B | C2B | O2B | HB | 62.2° | 73.4° |
C4B | C3B | O3B | H3B | 115.8° | 119.4° |
C3B | C4B | C5B | O4B | 124.0° | 120.0° |
C3B | C4B | C5B | H4B | 118.4° | 123.2° |
C3B | C4B | O4B | H4B | 118.2° | 118.4° |
C3B | C4B | C5B | C6B | 176.3° | 168.9° |
C3B | C4B | C5B | N1B | 62.2° | 45.6° |
C3B | C4B | C5B | H5B | 58.7° | 73.6° |
C4B | C3B | O3B | HC | 56.4° | 74.3° |
C3B | C4B | O4B | HD | 180.0° | 161.9° |
O3B | C3B | C4B | C5B | 175.0° | 178.3° |
O3B | C3B | C4B | O4B | 52.3° | 62.4° |
O3B | C3B | C4B | H4B | 65.2° | 54.3° |
H3B | C3B | C4B | C5B | 56.8° | 65.0° |
H3B | C3B | C4B | O4B | 65.8° | 54.3° |
H3B | C3B | C4B | H4B | 176.7° | 171.0° |
H3B | C3B | O3B | HC | 59.3° | 45.1° |
C5B | C4B | O4B | H4B | 119.8° | 119.3° |
C4B | C5B | C6B | N1B | 120.9° | 122.7° |
C4B | C5B | C6B | H5B | 118.2° | 118.5° |
C4B | C5B | N1B | H5B | 118.4° | 119.5° |
C4B | C5B | C6B | O6B | 66.7° | 59.5° |
C4B | C5B | C6B | H6B1 | 58.6° | 60.0° |
C4B | C5B | C6B | H6B2 | 168.0° | 179.0° |
C5B | C4B | O4B | HD | 58.0° | 39.7° |
C4B | C5B | N1B | C8B | 146.9° | 169.8° |
O4B | C4B | C5B | C6B | 52.3° | 71.0° |
O4B | C4B | C5B | N1B | 173.8° | 165.7° |
O4B | C4B | C5B | H5B | 65.3° | 46.5° |
H4B | C4B | C5B | C6B | 65.3° | 45.7° |
H4B | C4B | C5B | N1B | 56.2° | 77.6° |
H4B | C4B | C5B | H5B | 177.0° | 163.2° |
H4B | C4B | O4B | HD | 61.8° | 79.7° |
C6B | C5B | N1B | H5B | 117.8° | 118.0° |
C5B | C6B | O6B | H6B1 | 125.3° | 119.7° |
C5B | C6B | O6B | H6B2 | 125.3° | 119.7° |
C5B | C6B | H6B1 | H6B2 | 117.1° | 120.8° |
C6B | C5B | N1B | C8B | 23.2° | 47.3° |
C5B | C6B | O6B | H6B | 180.0° | 7.5° |
N1B | C5B | C6B | O6B | 54.2° | 63.2° |
N1B | C5B | C6B | H6B1 | 179.5° | 177.3° |
N1B | C5B | C6B | H6B2 | 71.1° | 56.3° |
C5B | N1B | C8B | C7B | 179.5° | 173.9° |
C5B | N1B | C8B | H8B | 0.5° | 5.8° |
H5B | C5B | C6B | O6B | 175.1° | 178.0° |
H5B | C5B | C6B | H6B1 | 59.7° | 58.5° |
H5B | C5B | C6B | H6B2 | 49.8° | 62.5° |
H5B | C5B | N1B | C8B | 94.7° | 70.8° |
O6B | C6B | H6B1 | H6B2 | 117.1° | 120.3° |
H6B1 | C6B | O6B | H6B | 54.8° | 112.1° |
H6B2 | C6B | O6B | H6B | 54.7° | 127.3° |
N1B | C8B | C7B | N2B | 0.9° | 0.8° |
N1B | C8B | C7B | H8B | 180.0° | 179.6° |
N2B | C7B | C8B | H8B | 179.2° | 178.8° |
HA | N2B | C7B | C8B | 124.4° | 178.9° |