4HG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.45Å | Aromatic |
| C1 | C4 | sing | 1.36Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.36Å | 1.46Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | I1 | sing | 2.09Å | 2.05Å | |
| C4 | C5 | doub | 1.40Å | 1.46Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.42Å | 1.46Å | Aromatic |
| C5 | C9 | sing | 1.41Å | 1.46Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.46Å | Aromatic |
| C7 | N1 | doub | 1.31Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C8 | sing | 1.34Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.46Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.50Å | |
| C9 | O1 | sing | 1.35Å | 1.34Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C10 | O3 | doub | 1.22Å | 1.23Å | |
| C10 | N2 | sing | 1.35Å | 1.34Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | N2 | sing | 1.46Å | 1.41Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | O2 | sing | 1.21Å | 1.24Å | |
| C12 | O4 | doub | 1.34Å | 1.25Å | |
| O2 | HO2 | sing | 5.71Å | 0.95Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 118.3° | 121.0° |
| C2 | C1 | H1 | 120.9° | 119.6° |
| C1 | C2 | C3 | 117.1° | 121.1° |
| C1 | C2 | H2 | 121.4° | 119.5° |
| C4 | C1 | H1 | 120.8° | 119.5° |
| C1 | C4 | C5 | 123.1° | 119.5° |
| C1 | C4 | H4 | 118.4° | 120.2° |
| C3 | C2 | H2 | 121.5° | 119.4° |
| C2 | C3 | C6 | 126.7° | 119.5° |
| C2 | C3 | I1 | 118.3° | 120.2° |
| C6 | C3 | I1 | 114.9° | 120.2° |
| C3 | C6 | C5 | 115.0° | 119.3° |
| C3 | C6 | C7 | 125.4° | 121.8° |
| C5 | C4 | H4 | 118.4° | 120.3° |
| C4 | C5 | C6 | 119.7° | 119.7° |
| C4 | C5 | C9 | 121.8° | 122.0° |
| C6 | C5 | C9 | 118.4° | 118.3° |
| C5 | C6 | C7 | 119.5° | 118.9° |
| C5 | C9 | C8 | 119.1° | 118.3° |
| C5 | C9 | O1 | 122.1° | 120.8° |
| C6 | C7 | N1 | 122.0° | 120.4° |
| C6 | C7 | H7 | 119.0° | 119.8° |
| N1 | C7 | H7 | 119.0° | 119.8° |
| C7 | N1 | C8 | 118.6° | 122.7° |
| N1 | C8 | C9 | 122.4° | 121.3° |
| N1 | C8 | C10 | 113.5° | 119.4° |
| C9 | C8 | C10 | 124.0° | 119.3° |
| C8 | C9 | O1 | 118.8° | 120.9° |
| C8 | C10 | O3 | 119.2° | 120.0° |
| C8 | C10 | N2 | 120.2° | 120.0° |
| C9 | O1 | HO1 | 109.5° | 106.8° |
| O3 | C10 | N2 | 120.6° | 120.0° |
| C10 | N2 | C11 | 119.6° | 120.0° |
| C10 | N2 | HN2 | 120.2° | 120.0° |
| C12 | C11 | N2 | 110.8° | 109.4° |
| C12 | C11 | H111 | 109.0° | 109.5° |
| C12 | C11 | H112 | 108.7° | 109.5° |
| C11 | C12 | O2 | 118.2° | 120.0° |
| C11 | C12 | O4 | 119.2° | 120.0° |
| N2 | C11 | H111 | 109.0° | 109.5° |
| N2 | C11 | H112 | 108.7° | 109.5° |
| C11 | N2 | HN2 | 120.2° | 120.0° |
| H111 | C11 | H112 | 110.5° | 109.5° |
| O2 | C12 | O4 | 122.4° | 120.0° |
| C12 | O2 | HO2 | 109.5° | 102.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 0.2° | 0.0° |
| C1 | C2 | C3 | I1 | 175.9° | 180.0° |
| C2 | C1 | C4 | C5 | 0.1° | 0.0° |
| C2 | C1 | C4 | H4 | 179.9° | 180.0° |
| C4 | C1 | C2 | C3 | 0.4° | 0.0° |
| C4 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C4 | C5 | H4 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.4° | 0.0° |
| C1 | C4 | C5 | C9 | 178.8° | 179.7° |
| H1 | C1 | C2 | C3 | 179.6° | 179.9° |
| H1 | C1 | C2 | H2 | 0.4° | 0.0° |
| H1 | C1 | C4 | C5 | 179.9° | 180.0° |
| H1 | C1 | C4 | H4 | 0.1° | 0.0° |
| C2 | C3 | C6 | I1 | 176.2° | 179.9° |
| C2 | C3 | C6 | C5 | 0.4° | 0.0° |
| C2 | C3 | C6 | C7 | 177.3° | 180.0° |
| H2 | C2 | C3 | C6 | 179.8° | 180.0° |
| H2 | C2 | C3 | I1 | 4.1° | 0.1° |
| C3 | C6 | C5 | C4 | 0.6° | 0.0° |
| C3 | C6 | C5 | C7 | 177.8° | 180.0° |
| C3 | C6 | C5 | C9 | 179.1° | 179.8° |
| C3 | C6 | C7 | N1 | 177.6° | 179.9° |
| C3 | C6 | C7 | H7 | 2.4° | 0.0° |
| I1 | C3 | C6 | C5 | 176.5° | 180.0° |
| I1 | C3 | C6 | C7 | 1.1° | 0.1° |
| C4 | C5 | C6 | C9 | 178.4° | 179.8° |
| C4 | C5 | C6 | C7 | 177.2° | 180.0° |
| C4 | C5 | C9 | C8 | 176.5° | 179.7° |
| C4 | C5 | C9 | O1 | 2.6° | 0.0° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C5 | C9 | 1.2° | 0.2° |
| C5 | C6 | C7 | N1 | 0.0° | 0.1° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C5 | C9 | C8 | 1.9° | 0.5° |
| C6 | C5 | C9 | O1 | 179.0° | 179.7° |
| C9 | C5 | C6 | C7 | 1.2° | 0.3° |
| C5 | C9 | C8 | N1 | 1.5° | 0.5° |
| C5 | C9 | C8 | O1 | 179.1° | 179.7° |
| C5 | C9 | C8 | C10 | 179.6° | 179.7° |
| C5 | C9 | O1 | HO1 | 54.2° | 90.0° |
| C6 | C7 | N1 | H7 | 180.0° | 179.9° |
| C6 | C7 | N1 | C8 | 0.5° | 0.1° |
| C7 | N1 | C8 | C9 | 0.2° | 0.2° |
| C7 | N1 | C8 | C10 | 178.5° | 180.0° |
| H7 | C7 | N1 | C8 | 179.5° | 180.0° |
| N1 | C8 | C9 | C10 | 178.1° | 179.7° |
| N1 | C8 | C9 | O1 | 179.4° | 179.7° |
| N1 | C8 | C10 | O3 | 14.1° | 180.0° |
| N1 | C8 | C10 | N2 | 164.9° | 0.0° |
| C8 | C9 | O1 | HO1 | 126.7° | 90.3° |
| C9 | C8 | C10 | O3 | 167.6° | 0.3° |
| C9 | C8 | C10 | N2 | 13.4° | 179.7° |
| C10 | C8 | C9 | O1 | 1.3° | 0.0° |
| C8 | C10 | O3 | N2 | 179.0° | 180.0° |
| C8 | C10 | N2 | C11 | 164.4° | 180.0° |
| C8 | C10 | N2 | HN2 | 15.5° | 0.0° |
| O3 | C10 | N2 | C11 | 14.5° | 0.0° |
| O3 | C10 | N2 | HN2 | 165.5° | 180.0° |
| C10 | N2 | C11 | C12 | 173.7° | 180.0° |
| C10 | N2 | C11 | HN2 | 180.0° | 180.0° |
| C10 | N2 | C11 | H111 | 53.7° | 60.0° |
| C10 | N2 | C11 | H112 | 66.8° | 60.0° |
| C12 | C11 | N2 | H111 | 120.0° | 120.0° |
| C12 | C11 | N2 | H112 | 119.4° | 120.0° |
| C12 | C11 | H111 | H112 | 119.4° | 120.0° |
| C11 | C12 | O2 | O4 | 175.9° | 180.0° |
| C11 | C12 | O2 | HO2 | 175.9° | 0.0° |
| C12 | C11 | N2 | HN2 | 6.2° | 0.0° |
| N2 | C11 | H111 | H112 | 119.5° | 120.0° |
| N2 | C11 | C12 | O2 | 168.1° | 0.0° |
| N2 | C11 | C12 | O4 | 8.0° | 180.0° |
| H111 | C11 | C12 | O2 | 71.9° | 120.0° |
| H111 | C11 | C12 | O4 | 112.0° | 60.0° |
| H111 | C11 | N2 | HN2 | 126.3° | 120.0° |
| H112 | C11 | C12 | O2 | 48.7° | 120.0° |
| H112 | C11 | C12 | O4 | 127.4° | 60.0° |
| H112 | C11 | N2 | HN2 | 113.2° | 119.9° |
| O4 | C12 | O2 | HO2 | 0.0° | 180.0° |
