4HQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.44Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N | C4 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.35Å | 1.40Å | |
| C5 | C6 | sing | 1.48Å | 1.46Å | |
| C5 | O | doub | 1.22Å | 1.20Å | |
| N2 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | O1 | sing | 1.21Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | Aromatic |
| O1 | N3 | sing | 1.21Å | 1.39Å | Aromatic |
| C7 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
| C7 | N4 | sing | 1.39Å | 1.36Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 110.5° | 111.0° |
| C | N | C4 | 110.6° | 110.9° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H1 | 109.4° | 109.5° |
| N | C | H | 109.5° | 109.5° |
| C1 | N | C4 | 109.5° | 111.2° |
| N | C1 | C2 | 111.0° | 109.3° |
| N | C1 | H3 | 109.1° | 109.6° |
| N | C1 | H4 | 109.1° | 109.5° |
| N | C4 | C3 | 110.5° | 109.4° |
| N | C4 | H10 | 109.3° | 109.5° |
| N | C4 | H9 | 109.3° | 109.4° |
| C1 | C2 | N1 | 113.2° | 108.6° |
| C1 | C2 | H6 | 108.6° | 109.6° |
| C1 | C2 | H5 | 108.5° | 109.8° |
| C2 | C1 | H3 | 109.1° | 109.5° |
| C2 | C1 | H4 | 109.1° | 109.5° |
| C4 | C3 | N1 | 110.7° | 108.5° |
| C3 | C4 | H10 | 109.2° | 109.5° |
| C3 | C4 | H9 | 109.2° | 109.5° |
| C4 | C3 | H7 | 109.2° | 109.6° |
| C4 | C3 | H8 | 109.2° | 109.6° |
| C2 | N1 | C3 | 117.8° | 118.2° |
| C2 | N1 | C5 | 122.3° | 120.9° |
| N1 | C2 | H6 | 108.5° | 109.6° |
| N1 | C2 | H5 | 108.5° | 109.6° |
| C3 | N1 | C5 | 119.6° | 120.9° |
| N1 | C3 | H7 | 109.1° | 109.6° |
| N1 | C3 | H8 | 109.2° | 109.6° |
| N1 | C5 | C6 | 121.4° | 120.0° |
| N1 | C5 | O | 119.2° | 120.0° |
| C6 | C5 | O | 119.4° | 120.0° |
| C5 | C6 | N2 | 129.3° | 128.7° |
| C5 | C6 | C7 | 124.1° | 128.8° |
| C6 | N2 | O1 | 109.1° | 109.3° |
| N2 | C6 | C7 | 106.6° | 102.5° |
| N2 | O1 | N3 | 112.2° | 116.1° |
| C6 | C7 | N3 | 106.5° | 102.6° |
| C6 | C7 | N4 | 125.4° | 128.7° |
| O1 | N3 | C7 | 105.7° | 109.5° |
| N3 | C7 | N4 | 128.1° | 128.7° |
| C7 | N4 | H12 | 109.5° | 120.0° |
| C7 | N4 | H11 | 109.5° | 120.0° |
| H10 | C4 | H9 | 109.4° | 109.5° |
| H6 | C2 | H5 | 109.5° | 109.6° |
| H7 | C3 | H8 | 109.5° | 109.8° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H12 | N4 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C4 | 122.0° | 123.9° |
| C | N | C1 | C2 | 176.9° | 172.8° |
| C | N | C4 | C3 | 171.6° | 172.7° |
| C | N | C4 | H10 | 51.4° | 67.3° |
| C | N | C4 | H9 | 68.3° | 52.7° |
| C | N | C1 | H3 | 62.8° | 52.8° |
| C | N | C1 | H4 | 56.7° | 67.3° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H2 | H | 120.0° | 120.0° |
| N | C | H1 | H | 120.0° | 120.0° |
| N | C1 | C2 | H3 | 120.2° | 120.0° |
| N | C1 | C2 | H4 | 120.2° | 120.0° |
| C1 | N | C4 | C3 | 66.4° | 63.4° |
| N | C1 | C2 | N1 | 45.5° | 53.8° |
| C1 | N | C4 | H10 | 173.5° | 56.6° |
| C1 | N | C4 | H9 | 53.8° | 176.7° |
| N | C1 | C2 | H6 | 166.0° | 65.9° |
| N | C1 | C2 | H5 | 75.1° | 173.6° |
| N | C1 | H3 | H4 | 119.3° | 120.1° |
| C1 | N | C | H2 | 180.0° | 60.0° |
| C1 | N | C | H1 | 60.0° | 180.0° |
| C1 | N | C | H | 60.0° | 60.0° |
| C4 | N | C1 | C2 | 61.0° | 63.3° |
| N | C4 | C3 | H10 | 120.2° | 120.0° |
| N | C4 | C3 | H9 | 120.2° | 119.9° |
| N | C4 | C3 | N1 | 54.8° | 53.9° |
| N | C4 | H10 | H9 | 119.6° | 120.0° |
| N | C4 | C3 | H7 | 65.4° | 173.6° |
| N | C4 | C3 | H8 | 175.0° | 65.8° |
| C4 | N | C1 | H3 | 59.2° | 176.7° |
| C4 | N | C1 | H4 | 178.8° | 56.6° |
| C4 | N | C | H2 | 58.6° | 64.0° |
| C4 | N | C | H1 | 178.6° | 56.0° |
| C4 | N | C | H | 61.4° | 176.0° |
| C1 | C2 | N1 | H6 | 120.6° | 119.7° |
| C1 | C2 | N1 | H5 | 120.6° | 119.9° |
| C1 | C2 | N1 | C3 | 36.9° | 50.9° |
| C1 | C2 | N1 | C5 | 148.8° | 128.8° |
| C1 | C2 | H6 | H5 | 118.3° | 120.6° |
| C2 | C1 | H3 | H4 | 119.3° | 120.0° |
| C4 | C3 | N1 | C2 | 40.8° | 50.9° |
| C4 | C3 | N1 | H7 | 120.2° | 119.7° |
| C4 | C3 | N1 | H8 | 120.2° | 119.7° |
| C4 | C3 | N1 | C5 | 144.7° | 128.7° |
| C3 | C4 | H10 | H9 | 119.5° | 120.1° |
| C4 | C3 | H7 | H8 | 119.4° | 120.5° |
| C2 | N1 | C3 | C5 | 174.4° | 179.7° |
| C2 | N1 | C5 | C6 | 0.3° | 173.8° |
| C2 | N1 | C5 | O | 178.9° | 6.1° |
| N1 | C2 | H6 | H5 | 118.3° | 120.3° |
| C2 | N1 | C3 | H7 | 79.4° | 170.6° |
| C2 | N1 | C3 | H8 | 161.0° | 68.8° |
| N1 | C2 | C1 | H3 | 74.8° | 173.8° |
| N1 | C2 | C1 | H4 | 165.7° | 66.2° |
| C3 | N1 | C5 | C6 | 173.9° | 6.6° |
| C3 | N1 | C5 | O | 4.7° | 173.5° |
| N1 | C3 | C4 | H10 | 175.0° | 66.1° |
| N1 | C3 | C4 | H9 | 65.4° | 173.8° |
| C3 | N1 | C2 | H6 | 157.5° | 68.8° |
| C3 | N1 | C2 | H5 | 83.7° | 170.8° |
| N1 | C3 | H7 | H8 | 119.4° | 120.4° |
| N1 | C5 | C6 | O | 178.6° | 179.9° |
| N1 | C5 | C6 | N2 | 20.5° | 6.0° |
| N1 | C5 | C6 | C7 | 161.6° | 174.0° |
| C5 | N1 | C2 | H6 | 28.3° | 111.5° |
| C5 | N1 | C2 | H5 | 90.6° | 8.8° |
| C5 | N1 | C3 | H7 | 95.1° | 9.0° |
| C5 | N1 | C3 | H8 | 24.5° | 111.5° |
| C5 | C6 | N2 | C7 | 178.2° | 180.0° |
| C5 | C6 | N2 | O1 | 178.0° | 180.0° |
| C5 | C6 | C7 | N3 | 178.0° | 180.0° |
| C5 | C6 | C7 | N4 | 2.6° | 0.0° |
| O | C5 | C6 | N2 | 158.1° | 173.9° |
| O | C5 | C6 | C7 | 19.8° | 6.1° |
| C6 | N2 | O1 | N3 | 0.1° | 0.0° |
| N2 | C6 | C7 | N3 | 0.3° | 0.0° |
| N2 | C6 | C7 | N4 | 179.1° | 180.0° |
| O1 | N2 | C6 | C7 | 0.2° | 0.0° |
| N2 | O1 | N3 | C7 | 0.1° | 0.0° |
| C6 | C7 | N3 | O1 | 0.2° | 0.0° |
| C6 | C7 | N3 | N4 | 179.3° | 180.0° |
| C6 | C7 | N4 | H12 | 179.2° | 0.0° |
| C6 | C7 | N4 | H11 | 60.8° | 180.0° |
| O1 | N3 | C7 | N4 | 179.1° | 180.0° |
| N3 | C7 | N4 | H12 | 0.0° | 180.0° |
| N3 | C7 | N4 | H11 | 120.0° | 0.0° |
| C7 | N4 | H12 | H11 | 120.0° | 180.0° |
| H10 | C4 | C3 | H7 | 54.8° | 53.6° |
| H10 | C4 | C3 | H8 | 64.8° | 174.2° |
| H9 | C4 | C3 | H7 | 174.4° | 66.5° |
| H9 | C4 | C3 | H8 | 54.8° | 54.1° |
| H6 | C2 | C1 | H3 | 45.8° | 54.1° |
| H6 | C2 | C1 | H4 | 73.8° | 174.1° |
| H5 | C2 | C1 | H3 | 164.7° | 66.4° |
| H5 | C2 | C1 | H4 | 45.1° | 53.6° |
| H2 | C | H1 | H | 120.0° | 120.0° |
