GI4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C7B | sing | 1.48Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H1C1 | sing | 1.10Å | 1.11Å | |
| C1 | H1C2 | sing | 1.10Å | 1.11Å | |
| C1B | C2B | sing | 1.48Å | 1.53Å | |
| C1B | N1B | doub | 1.39Å | 1.41Å | Aromatic |
| C1B | N2B | sing | 1.38Å | 1.31Å | Aromatic |
| C2B | C3B | sing | 1.53Å | 1.53Å | |
| C2B | O2B | sing | 1.42Å | 1.43Å | |
| C2B | H2B | sing | 1.10Å | 1.11Å | |
| C3B | C4B | sing | 1.54Å | 1.55Å | |
| C3B | O3B | sing | 1.43Å | 1.41Å | |
| C3B | H3B | sing | 1.10Å | 1.11Å | |
| C4B | C5B | sing | 1.55Å | 1.56Å | |
| C4B | O4B | sing | 1.43Å | 1.41Å | |
| C4B | H4B | sing | 1.10Å | 1.12Å | |
| C5B | C6B | sing | 1.53Å | 1.52Å | |
| C5B | N1B | sing | 1.45Å | 1.48Å | |
| C5B | H5B | sing | 1.10Å | 1.11Å | |
| C6B | O6B | sing | 1.41Å | 1.42Å | |
| C6B | H6B1 | sing | 1.09Å | 1.11Å | |
| 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 | 1.35Å | 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 | |
| C2 | O1 | doub | 1.22Å | 1.24Å | |
| C2 | O5 | sing | 1.36Å | 1.25Å | |
| O5 | H5 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7B | C1 | C2 | 118.0° | 113.9° |
| C7B | C1 | H1C1 | 109.2° | 108.4° |
| C7B | C1 | H1C2 | 109.1° | 108.4° |
| C1 | C7B | N2B | 118.9° | 123.0° |
| C1 | C7B | C8B | 132.2° | 129.6° |
| C2 | C1 | H1C1 | 109.1° | 108.2° |
| C2 | C1 | H1C2 | 109.1° | 108.2° |
| C1 | C2 | O1 | 117.8° | 125.5° |
| C1 | C2 | O5 | 115.8° | 110.7° |
| H1C1 | C1 | H1C2 | 101.0° | 109.6° |
| C2B | C1B | N1B | 125.9° | 125.2° |
| C2B | C1B | N2B | 127.8° | 128.5° |
| C1B | C2B | C3B | 111.1° | 110.1° |
| C1B | C2B | O2B | 110.5° | 107.6° |
| C1B | C2B | H2B | 107.7° | 109.1° |
| N1B | C1B | N2B | 106.3° | 106.3° |
| C1B | N1B | C5B | 119.5° | 123.4° |
| C1B | N1B | C8B | 106.8° | 107.8° |
| C1B | N2B | C7B | 110.2° | 109.4° |
| C1B | N2B | HA | 111.9° | 127.8° |
| C3B | C2B | O2B | 109.7° | 110.2° |
| C3B | C2B | H2B | 108.6° | 111.8° |
| C2B | C3B | C4B | 109.4° | 111.8° |
| C2B | C3B | O3B | 104.9° | 107.0° |
| C2B | C3B | H3B | 113.6° | 111.6° |
| O2B | C2B | H2B | 109.1° | 107.9° |
| C2B | O2B | HB | 110.5° | 106.8° |
| C4B | C3B | O3B | 112.6° | 109.2° |
| C4B | C3B | H3B | 106.0° | 110.6° |
| C3B | C4B | C5B | 109.2° | 112.5° |
| C3B | C4B | O4B | 109.7° | 108.9° |
| C3B | C4B | H4B | 108.9° | 109.6° |
| O3B | C3B | H3B | 110.5° | 106.4° |
| C3B | O3B | HC | 104.9° | 106.6° |
| C5B | C4B | O4B | 107.8° | 107.7° |
| C5B | C4B | H4B | 110.8° | 111.0° |
| C4B | C5B | C6B | 114.3° | 110.0° |
| C4B | C5B | N1B | 109.6° | 110.4° |
| C4B | C5B | H5B | 106.4° | 109.0° |
| O4B | C4B | H4B | 110.4° | 106.9° |
| C4B | O4B | HD | 109.6° | 106.3° |
| C6B | C5B | N1B | 110.6° | 111.4° |
| C6B | C5B | H5B | 105.3° | 107.4° |
| C5B | C6B | O6B | 109.7° | 108.4° |
| C5B | C6B | H6B1 | 112.1° | 109.7° |
| C5B | C6B | H6B2 | 112.1° | 109.8° |
| N1B | C5B | H5B | 110.4° | 108.6° |
| C5B | N1B | C8B | 133.7° | 128.3° |
| O6B | C6B | H6B1 | 112.1° | 109.5° |
| O6B | C6B | H6B2 | 112.1° | 109.5° |
| C6B | O6B | H6B | 109.7° | 107.2° |
| H6B1 | C6B | H6B2 | 98.4° | 110.0° |
| N1B | C8B | C7B | 108.0° | 109.0° |
| N1B | C8B | H8B | 126.3° | 121.0° |
| C7B | N2B | HA | 112.0° | 122.8° |
| N2B | C7B | C8B | 108.7° | 107.4° |
| C7B | C8B | H8B | 125.7° | 130.0° |
| O1 | C2 | O5 | 126.3° | 123.9° |
| C2 | O5 | H5 | 115.8° | 111.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7B | C1 | C2 | H1C1 | 125.3° | 120.7° |
| C7B | C1 | C2 | H1C2 | 125.2° | 120.6° |
| C7B | C1 | H1C1 | H1C2 | 114.9° | 118.1° |
| C1 | C7B | N2B | C1B | 175.6° | 178.3° |
| C1 | C7B | C8B | N1B | 174.7° | 179.9° |
| C1 | C7B | N2B | C8B | 174.7° | 179.1° |
| C1 | C7B | N2B | HA | 59.1° | 0.2° |
| C1 | C7B | C8B | H8B | 5.3° | 0.2° |
| C7B | C1 | C2 | O1 | 47.8° | 0.6° |
| C7B | C1 | C2 | O5 | 134.9° | 179.4° |
| C2 | C1 | H1C1 | H1C2 | 114.9° | 117.8° |
| C2 | C1 | C7B | N2B | 94.5° | 60.6° |
| C2 | C1 | C7B | C8B | 92.3° | 120.5° |
| C1 | C2 | O1 | O5 | 176.9° | 180.0° |
| C1 | C2 | O5 | H5 | 180.0° | 179.9° |
| H1C1 | C1 | C7B | N2B | 140.2° | 178.9° |
| H1C1 | C1 | C7B | C8B | 33.0° | 0.0° |
| H1C1 | C1 | C2 | O1 | 173.1° | 120.1° |
| H1C1 | C1 | C2 | O5 | 9.6° | 60.0° |
| H1C2 | C1 | C7B | N2B | 30.7° | 60.0° |
| H1C2 | C1 | C7B | C8B | 142.5° | 118.9° |
| H1C2 | C1 | C2 | O1 | 77.4° | 121.2° |
| H1C2 | C1 | C2 | O5 | 99.8° | 58.8° |
| C2B | C1B | N1B | N2B | 178.0° | 178.8° |
| C1B | C2B | C3B | O2B | 122.5° | 118.5° |
| C1B | C2B | C3B | H2B | 118.3° | 121.4° |
| C1B | C2B | O2B | H2B | 118.3° | 117.5° |
| C1B | C2B | C3B | C4B | 39.6° | 43.3° |
| C1B | C2B | C3B | O3B | 160.6° | 162.8° |
| C1B | C2B | C3B | H3B | 78.7° | 81.2° |
| C2B | C1B | N1B | C5B | 1.7° | 6.4° |
| C1B | C2B | O2B | HB | 180.0° | 169.0° |
| C2B | C1B | N1B | C8B | 178.1° | 178.7° |
| C2B | C1B | N2B | C7B | 177.5° | 179.2° |
| C2B | C1B | N2B | HA | 52.2° | 1.3° |
| N1B | C1B | C2B | C3B | 8.2° | 18.0° |
| N1B | C1B | C2B | O2B | 130.3° | 138.1° |
| N1B | C1B | C2B | H2B | 110.6° | 105.1° |
| C1B | N1B | C5B | C4B | 26.7° | 19.7° |
| C1B | N1B | C5B | C6B | 153.6° | 142.1° |
| C1B | N1B | C5B | C8B | 179.8° | 170.6° |
| C1B | N1B | C5B | H5B | 90.2° | 99.8° |
| N1B | C1B | N2B | C7B | 0.5° | 2.1° |
| N1B | C1B | N2B | HA | 125.8° | 180.0° |
| C1B | N1B | C8B | C7B | 0.7° | 2.1° |
| C1B | N1B | C8B | H8B | 179.3° | 177.5° |
| N2B | C1B | C2B | C3B | 174.2° | 163.6° |
| N2B | C1B | C2B | O2B | 52.1° | 43.4° |
| N2B | C1B | C2B | H2B | 67.0° | 73.4° |
| N2B | C1B | N1B | C5B | 179.7° | 174.8° |
| N2B | C1B | N1B | C8B | 0.1° | 2.5° |
| C1B | N2B | C7B | HA | 125.3° | 178.1° |
| C1B | N2B | C7B | C8B | 0.9° | 0.8° |
| C3B | C2B | O2B | H2B | 118.9° | 122.4° |
| C2B | C3B | C4B | O3B | 116.2° | 118.3° |
| C2B | C3B | C4B | H3B | 122.9° | 125.0° |
| C2B | C3B | O3B | H3B | 122.8° | 119.4° |
| C2B | C3B | C4B | C5B | 66.9° | 60.0° |
| C2B | C3B | C4B | O4B | 175.1° | 179.3° |
| C2B | C3B | C4B | H4B | 54.2° | 64.0° |
| C3B | C2B | O2B | HB | 57.1° | 49.0° |
| C2B | C3B | O3B | HC | 180.0° | 164.5° |
| O2B | C2B | C3B | C4B | 162.1° | 161.8° |
| O2B | C2B | C3B | O3B | 76.9° | 78.6° |
| O2B | C2B | C3B | H3B | 43.9° | 37.4° |
| H2B | C2B | C3B | C4B | 78.7° | 78.1° |
| H2B | C2B | C3B | O3B | 42.3° | 41.4° |
| H2B | C2B | C3B | H3B | 163.1° | 157.4° |
| H2B | C2B | O2B | HB | 61.8° | 73.4° |
| C4B | C3B | O3B | H3B | 118.3° | 119.4° |
| C3B | C4B | C5B | O4B | 119.1° | 120.0° |
| C3B | C4B | C5B | H4B | 120.0° | 123.2° |
| C3B | C4B | O4B | H4B | 120.0° | 118.4° |
| C3B | C4B | C5B | C6B | 176.1° | 168.9° |
| C3B | C4B | C5B | N1B | 59.1° | 45.6° |
| C3B | C4B | C5B | H5B | 60.3° | 73.6° |
| C4B | C3B | O3B | HC | 61.1° | 74.3° |
| C3B | C4B | O4B | HD | 180.0° | 161.9° |
| O3B | C3B | C4B | C5B | 176.9° | 178.3° |
| O3B | C3B | C4B | O4B | 58.9° | 62.4° |
| O3B | C3B | C4B | H4B | 62.0° | 54.3° |
| H3B | C3B | C4B | C5B | 55.9° | 65.0° |
| H3B | C3B | C4B | O4B | 62.0° | 54.3° |
| H3B | C3B | C4B | H4B | 177.1° | 171.0° |
| H3B | C3B | O3B | HC | 57.2° | 45.1° |
| C5B | C4B | O4B | H4B | 121.1° | 119.3° |
| C4B | C5B | C6B | N1B | 124.2° | 122.7° |
| C4B | C5B | C6B | H5B | 116.4° | 118.5° |
| C4B | C5B | N1B | H5B | 116.9° | 119.5° |
| C4B | C5B | C6B | O6B | 69.6° | 59.5° |
| C4B | C5B | C6B | H6B1 | 55.6° | 60.0° |
| C4B | C5B | C6B | H6B2 | 165.2° | 179.0° |
| C5B | C4B | O4B | HD | 61.2° | 39.7° |
| C4B | C5B | N1B | C8B | 153.0° | 169.8° |
| O4B | C4B | C5B | C6B | 57.0° | 71.0° |
| O4B | C4B | C5B | N1B | 178.2° | 165.7° |
| O4B | C4B | C5B | H5B | 58.8° | 46.5° |
| H4B | C4B | C5B | C6B | 63.9° | 45.7° |
| H4B | C4B | C5B | N1B | 60.9° | 77.6° |
| H4B | C4B | C5B | H5B | 179.6° | 163.2° |
| H4B | C4B | O4B | HD | 59.9° | 79.7° |
| C6B | C5B | N1B | H5B | 116.2° | 118.0° |
| C5B | C6B | O6B | H6B1 | 125.2° | 119.7° |
| C5B | C6B | O6B | H6B2 | 125.2° | 119.7° |
| C5B | C6B | H6B1 | H6B2 | 118.1° | 120.8° |
| C6B | C5B | N1B | C8B | 26.1° | 47.3° |
| C5B | C6B | O6B | H6B | 180.0° | 7.5° |
| N1B | C5B | C6B | O6B | 54.6° | 63.2° |
| N1B | C5B | C6B | H6B1 | 179.9° | 177.3° |
| N1B | C5B | C6B | H6B2 | 70.6° | 56.3° |
| C5B | N1B | C8B | C7B | 179.1° | 173.9° |
| C5B | N1B | C8B | H8B | 0.9° | 5.8° |
| H5B | C5B | C6B | O6B | 174.0° | 178.0° |
| H5B | C5B | C6B | H6B1 | 60.8° | 58.5° |
| H5B | C5B | C6B | H6B2 | 48.7° | 62.5° |
| H5B | C5B | N1B | C8B | 90.1° | 70.8° |
| O6B | C6B | H6B1 | H6B2 | 118.0° | 120.3° |
| H6B1 | C6B | O6B | H6B | 54.7° | 112.1° |
| H6B2 | C6B | O6B | H6B | 54.8° | 127.3° |
| N1B | C8B | C7B | N2B | 0.9° | 0.8° |
| N1B | C8B | C7B | H8B | 180.0° | 179.6° |
| N2B | C7B | C8B | H8B | 179.0° | 178.8° |
| HA | N2B | C7B | C8B | 126.2° | 178.9° |
| O1 | C2 | O5 | H5 | 3.1° | 0.1° |
