GV4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C9 | trip | 1.14Å | 1.15Å | |
| C9 | C8 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| O1 | C7 | doub | 1.21Å | 1.24Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | N3 | sing | 1.35Å | 1.35Å | |
| C2 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| N3 | C3 | sing | 1.41Å | 1.41Å | |
| N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| N1 | C4 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| C4 | C6 | sing | 1.51Å | 1.49Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C9 | C8 | 179.0° | 180.0° |
| C9 | C8 | C7 | 113.5° | 109.5° |
| C9 | C8 | H8 | 108.5° | 109.5° |
| C9 | C8 | H9 | 108.5° | 109.5° |
| C1 | C2 | N2 | 121.4° | 125.8° |
| C1 | C2 | C3 | 129.5° | 125.8° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| O1 | C7 | C8 | 123.5° | 120.0° |
| O1 | C7 | N3 | 121.5° | 120.0° |
| C8 | C7 | N3 | 115.0° | 120.0° |
| C7 | C8 | H8 | 108.5° | 109.5° |
| C7 | C8 | H9 | 108.4° | 109.4° |
| C7 | N3 | C3 | 123.9° | 120.0° |
| C7 | N3 | H1 | 118.1° | 120.0° |
| N2 | C2 | C3 | 109.1° | 108.4° |
| C2 | N2 | N1 | 106.2° | 108.4° |
| C2 | C3 | N3 | 128.2° | 126.1° |
| C2 | C3 | C4 | 106.2° | 107.8° |
| N3 | C3 | C4 | 125.6° | 126.1° |
| C3 | N3 | H1 | 118.0° | 120.0° |
| N2 | N1 | C4 | 111.4° | 107.8° |
| N2 | N1 | C5 | 119.9° | 126.1° |
| C3 | C4 | N1 | 107.1° | 107.6° |
| C3 | C4 | C6 | 129.4° | 126.2° |
| C4 | N1 | C5 | 128.8° | 126.1° |
| N1 | C4 | C6 | 123.5° | 126.2° |
| N1 | C5 | H2 | 109.5° | 109.4° |
| N1 | C5 | H3 | 109.5° | 109.4° |
| N1 | C5 | H4 | 109.5° | 109.5° |
| C4 | C6 | H5 | 109.5° | 109.5° |
| C4 | C6 | H6 | 109.5° | 109.5° |
| C4 | C6 | H7 | 109.5° | 109.4° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H2 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.6° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H7 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C9 | C8 | C7 | 39.2° | 178.7° |
| N4 | C9 | C8 | H8 | 81.4° | 58.7° |
| N4 | C9 | C8 | H9 | 159.8° | 61.3° |
| C9 | C8 | C7 | O1 | 44.0° | 0.0° |
| C9 | C8 | C7 | H8 | 120.6° | 120.0° |
| C9 | C8 | C7 | H9 | 120.6° | 120.1° |
| C9 | C8 | C7 | N3 | 137.5° | 180.0° |
| C9 | C8 | H8 | H9 | 118.2° | 120.1° |
| C1 | C2 | N2 | C3 | 179.5° | 179.6° |
| C1 | C2 | C3 | N3 | 0.5° | 0.1° |
| C1 | C2 | N2 | N1 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 179.6° | 179.8° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.1° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| O1 | C7 | C8 | N3 | 178.4° | 179.9° |
| O1 | C7 | N3 | C3 | 13.8° | 1.0° |
| O1 | C7 | N3 | H1 | 166.2° | 178.9° |
| O1 | C7 | C8 | H8 | 76.6° | 120.0° |
| O1 | C7 | C8 | H9 | 164.6° | 120.1° |
| C8 | C7 | N3 | C3 | 164.6° | 178.9° |
| C8 | C7 | N3 | H1 | 15.4° | 1.2° |
| C7 | C8 | H8 | H9 | 118.1° | 119.9° |
| C7 | N3 | C3 | C2 | 113.5° | 58.7° |
| C7 | N3 | C3 | H1 | 180.0° | 179.9° |
| C7 | N3 | C3 | C4 | 66.6° | 121.2° |
| N3 | C7 | C8 | H8 | 101.8° | 60.0° |
| N3 | C7 | C8 | H9 | 16.9° | 60.0° |
| N2 | C2 | C3 | N3 | 180.0° | 179.7° |
| N2 | C2 | C3 | C4 | 0.1° | 0.2° |
| C2 | N2 | N1 | C4 | 1.0° | 0.5° |
| C2 | N2 | N1 | C5 | 179.1° | 179.8° |
| N2 | C2 | C1 | H10 | 0.0° | 80.2° |
| N2 | C2 | C1 | H11 | 120.0° | 159.9° |
| N2 | C2 | C1 | H12 | 120.0° | 39.9° |
| C2 | C3 | N3 | C4 | 179.9° | 179.9° |
| C3 | C2 | N2 | N1 | 0.7° | 0.4° |
| C2 | C3 | C4 | N1 | 0.5° | 0.1° |
| C2 | C3 | C4 | C6 | 179.6° | 180.0° |
| C2 | C3 | N3 | H1 | 66.5° | 121.2° |
| C3 | C2 | C1 | H10 | 179.4° | 99.3° |
| C3 | C2 | C1 | H11 | 60.6° | 20.6° |
| C3 | C2 | C1 | H12 | 59.4° | 140.6° |
| N3 | C3 | C4 | N1 | 179.4° | 180.0° |
| N3 | C3 | C4 | C6 | 0.3° | 0.1° |
| N2 | N1 | C4 | C3 | 1.0° | 0.3° |
| N2 | N1 | C4 | C5 | 179.9° | 179.7° |
| N2 | N1 | C4 | C6 | 179.8° | 179.8° |
| N2 | N1 | C5 | H2 | 0.0° | 89.7° |
| N2 | N1 | C5 | H3 | 120.0° | 30.3° |
| N2 | N1 | C5 | H4 | 120.0° | 150.4° |
| C3 | C4 | N1 | C6 | 179.2° | 179.9° |
| C3 | C4 | N1 | C5 | 179.2° | 180.0° |
| C4 | C3 | N3 | H1 | 113.4° | 58.9° |
| C3 | C4 | C6 | H5 | 89.5° | 90.0° |
| C3 | C4 | C6 | H6 | 150.5° | 30.1° |
| C3 | C4 | C6 | H7 | 30.6° | 150.0° |
| C4 | N1 | C5 | H2 | 179.9° | 90.0° |
| C4 | N1 | C5 | H3 | 59.9° | 150.1° |
| C4 | N1 | C5 | H4 | 60.1° | 30.0° |
| N1 | C4 | C6 | H5 | 89.5° | 89.9° |
| N1 | C4 | C6 | H6 | 30.5° | 150.0° |
| N1 | C4 | C6 | H7 | 150.4° | 30.1° |
| C5 | N1 | C4 | C6 | 0.0° | 0.1° |
| N1 | C5 | H2 | H3 | 120.0° | 119.9° |
| N1 | C5 | H2 | H4 | 120.0° | 120.0° |
| N1 | C5 | H3 | H4 | 120.0° | 120.0° |
| C4 | C6 | H5 | H6 | 120.0° | 120.0° |
| C4 | C6 | H5 | H7 | 120.0° | 119.9° |
| C4 | C6 | H6 | H7 | 120.0° | 119.9° |
| H2 | C5 | H3 | H4 | 120.0° | 120.0° |
| H5 | C6 | H6 | H7 | 120.0° | 120.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
