4GS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C6 | sing | 1.47Å | 1.45Å | |
| N4 | C5 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C7 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C2 | sing | 1.35Å | 1.39Å | |
| N2 | O | sing | 1.21Å | 1.41Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.44Å | |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| O | N1 | sing | 1.21Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.43Å | Aromatic |
| C | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C | N | sing | 1.39Å | 1.35Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| N4 | H10 | sing | 1.01Å | 1.00Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N4 | C5 | 106.1° | 111.2° |
| N4 | C6 | C7 | 109.3° | 109.5° |
| N4 | C6 | H5 | 109.5° | 109.4° |
| N4 | C6 | H6 | 109.5° | 109.5° |
| C6 | N4 | H10 | 110.4° | 111.0° |
| N4 | C5 | C4 | 110.1° | 109.5° |
| N4 | C5 | H7 | 109.3° | 109.5° |
| N4 | C5 | H8 | 109.3° | 109.4° |
| C5 | N4 | H10 | 110.3° | 111.0° |
| C6 | C7 | C3 | 110.0° | 109.3° |
| C6 | C7 | H1 | 109.3° | 109.5° |
| C6 | C7 | H2 | 109.3° | 109.5° |
| C7 | C6 | H5 | 109.5° | 109.5° |
| C7 | C6 | H6 | 109.5° | 109.5° |
| C5 | C4 | C3 | 111.6° | 109.3° |
| C5 | C4 | H3 | 108.9° | 109.5° |
| C5 | C4 | H4 | 108.9° | 109.5° |
| C4 | C5 | H7 | 109.3° | 109.5° |
| C4 | C5 | H8 | 109.3° | 109.5° |
| C7 | C3 | C4 | 103.0° | 109.2° |
| C7 | C3 | N3 | 108.0° | 109.5° |
| C3 | C7 | H1 | 109.4° | 109.5° |
| C3 | C7 | H2 | 109.4° | 109.6° |
| C7 | C3 | H9 | 112.0° | 109.6° |
| C4 | C3 | N3 | 108.3° | 109.5° |
| C3 | C4 | H3 | 109.0° | 109.5° |
| C3 | C4 | H4 | 108.9° | 109.6° |
| C4 | C3 | H9 | 112.1° | 109.5° |
| C3 | N3 | C2 | 117.6° | 120.0° |
| N3 | C3 | H9 | 112.9° | 109.6° |
| C3 | N3 | H14 | 121.2° | 120.0° |
| N3 | C2 | C1 | 115.6° | 120.0° |
| N3 | C2 | O1 | 122.9° | 119.9° |
| C2 | N3 | H14 | 121.2° | 120.0° |
| O | N2 | C1 | 103.8° | 109.4° |
| N2 | O | N1 | 112.1° | 116.1° |
| N2 | C1 | C2 | 121.8° | 128.7° |
| N2 | C1 | C | 110.2° | 102.5° |
| C1 | C2 | O1 | 121.5° | 120.0° |
| C2 | C1 | C | 128.0° | 128.8° |
| O | N1 | C | 104.1° | 109.5° |
| C1 | C | N1 | 109.8° | 102.5° |
| C1 | C | N | 122.6° | 128.7° |
| N1 | C | N | 127.6° | 128.8° |
| C | N | H12 | 109.5° | 120.0° |
| C | N | H13 | 109.5° | 120.0° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H12 | N | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N4 | C5 | H10 | 119.5° | 124.1° |
| N4 | C6 | C7 | H5 | 120.0° | 120.0° |
| N4 | C6 | C7 | H6 | 120.0° | 120.0° |
| C6 | N4 | C5 | C4 | 61.8° | 61.8° |
| N4 | C6 | C7 | C3 | 67.6° | 59.2° |
| N4 | C6 | C7 | H1 | 172.3° | 179.1° |
| N4 | C6 | C7 | H2 | 52.5° | 60.8° |
| N4 | C6 | H5 | H6 | 120.1° | 120.0° |
| C6 | N4 | C5 | H7 | 178.2° | 58.3° |
| C6 | N4 | C5 | H8 | 58.3° | 178.3° |
| C5 | N4 | C6 | C7 | 64.5° | 61.7° |
| N4 | C5 | C4 | H7 | 120.1° | 120.0° |
| N4 | C5 | C4 | H8 | 120.1° | 119.9° |
| N4 | C5 | C4 | C3 | 62.5° | 59.2° |
| N4 | C5 | C4 | H3 | 57.9° | 60.7° |
| N4 | C5 | C4 | H4 | 177.2° | 179.2° |
| C5 | N4 | C6 | H5 | 55.4° | 178.3° |
| C5 | N4 | C6 | H6 | 175.5° | 58.3° |
| N4 | C5 | H7 | H8 | 119.7° | 119.9° |
| C6 | C7 | C3 | H1 | 120.1° | 119.9° |
| C6 | C7 | C3 | H2 | 120.1° | 120.0° |
| C6 | C7 | C3 | C4 | 61.0° | 57.7° |
| C6 | C7 | C3 | N3 | 175.4° | 177.6° |
| C6 | C7 | H1 | H2 | 119.7° | 120.1° |
| C7 | C6 | H5 | H6 | 120.1° | 120.0° |
| C6 | C7 | C3 | H9 | 59.6° | 62.2° |
| C7 | C6 | N4 | H10 | 54.9° | 62.3° |
| C5 | C4 | C3 | C7 | 58.8° | 57.7° |
| C5 | C4 | C3 | H3 | 120.3° | 119.9° |
| C5 | C4 | C3 | H4 | 120.3° | 119.9° |
| C5 | C4 | C3 | N3 | 173.0° | 177.6° |
| C5 | C4 | H3 | H4 | 119.0° | 120.1° |
| C4 | C5 | H7 | H8 | 119.7° | 120.0° |
| C5 | C4 | C3 | H9 | 61.8° | 62.2° |
| C4 | C5 | N4 | H10 | 57.7° | 62.3° |
| C7 | C3 | C4 | N3 | 114.2° | 119.9° |
| C7 | C3 | C4 | H9 | 120.6° | 119.9° |
| C7 | C3 | N3 | H9 | 124.5° | 120.2° |
| C7 | C3 | N3 | C2 | 94.2° | 155.0° |
| C3 | C7 | H1 | H2 | 119.8° | 120.1° |
| C7 | C3 | C4 | H3 | 61.5° | 62.2° |
| C7 | C3 | C4 | H4 | 179.1° | 177.6° |
| C3 | C7 | C6 | H5 | 52.3° | 179.2° |
| C3 | C7 | C6 | H6 | 172.4° | 60.8° |
| C7 | C3 | N3 | H14 | 85.8° | 25.0° |
| C4 | C3 | N3 | H9 | 124.7° | 120.1° |
| C4 | C3 | N3 | C2 | 155.0° | 85.3° |
| C4 | C3 | C7 | H1 | 178.9° | 177.6° |
| C4 | C3 | C7 | H2 | 59.1° | 62.3° |
| C3 | C4 | H3 | H4 | 119.0° | 120.2° |
| C3 | C4 | C5 | H7 | 177.5° | 60.8° |
| C3 | C4 | C5 | H8 | 57.6° | 179.1° |
| C4 | C3 | N3 | H14 | 25.0° | 94.7° |
| C3 | N3 | C2 | H14 | 180.0° | 180.0° |
| C3 | N3 | C2 | C1 | 178.6° | 180.0° |
| C3 | N3 | C2 | O1 | 1.6° | 0.0° |
| N3 | C3 | C7 | H1 | 64.5° | 62.5° |
| N3 | C3 | C7 | H2 | 55.3° | 57.5° |
| N3 | C3 | C4 | H3 | 52.7° | 57.7° |
| N3 | C3 | C4 | H4 | 66.7° | 62.5° |
| N3 | C2 | C1 | N2 | 15.9° | 0.3° |
| N3 | C2 | C1 | O1 | 177.0° | 180.0° |
| N3 | C2 | C1 | C | 163.9° | 180.0° |
| C2 | N3 | C3 | H9 | 30.3° | 34.8° |
| O | N2 | C1 | C2 | 179.9° | 179.7° |
| O | N2 | C1 | C | 0.3° | 0.0° |
| N2 | O | N1 | C | 0.3° | 0.4° |
| N2 | C1 | C2 | C | 179.8° | 179.6° |
| N2 | C1 | C2 | O1 | 167.1° | 179.7° |
| C1 | N2 | O | N1 | 0.4° | 0.2° |
| N2 | C1 | C | N1 | 0.1° | 0.3° |
| N2 | C1 | C | N | 179.6° | 179.7° |
| C2 | C1 | C | N1 | 179.9° | 180.0° |
| C2 | C1 | C | N | 0.5° | 0.0° |
| C1 | C2 | N3 | H14 | 1.4° | 0.0° |
| O1 | C2 | C1 | C | 13.1° | 0.0° |
| O1 | C2 | N3 | H14 | 178.4° | 180.0° |
| O | N1 | C | C1 | 0.1° | 0.4° |
| O | N1 | C | N | 179.4° | 179.6° |
| C1 | C | N1 | N | 179.5° | 180.0° |
| C1 | C | N | H12 | 179.5° | 0.0° |
| C1 | C | N | H13 | 59.5° | 180.0° |
| N1 | C | N | H12 | 0.0° | 180.0° |
| N1 | C | N | H13 | 120.0° | 0.0° |
| C | N | H12 | H13 | 120.0° | 180.0° |
| H1 | C7 | C6 | H5 | 67.7° | 60.9° |
| H1 | C7 | C6 | H6 | 52.3° | 59.1° |
| H1 | C7 | C3 | H9 | 60.5° | 57.7° |
| H2 | C7 | C6 | H5 | 172.4° | 59.2° |
| H2 | C7 | C6 | H6 | 67.5° | 179.1° |
| H2 | C7 | C3 | H9 | 179.7° | 177.8° |
| H3 | C4 | C5 | H7 | 62.2° | 179.2° |
| H3 | C4 | C5 | H8 | 178.0° | 59.2° |
| H3 | C4 | C3 | H9 | 177.9° | 177.8° |
| H4 | C4 | C5 | H7 | 57.2° | 59.2° |
| H4 | C4 | C5 | H8 | 62.7° | 60.9° |
| H4 | C4 | C3 | H9 | 58.5° | 57.7° |
| H5 | C6 | N4 | H10 | 174.9° | 57.7° |
| H6 | C6 | N4 | H10 | 65.0° | 177.6° |
| H7 | C5 | N4 | H10 | 62.3° | 177.7° |
| H8 | C5 | N4 | H10 | 177.8° | 57.7° |
| H9 | C3 | N3 | H14 | 149.7° | 145.2° |
