4H9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.47Å | 1.47Å | |
| N12 | N11 | sing | 1.41Å | 1.34Å | Aromatic |
| N12 | C13 | doub | 1.30Å | 1.34Å | Aromatic |
| C9 | N11 | sing | 1.35Å | 1.40Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| N11 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
| C13 | N14 | sing | 1.34Å | 1.36Å | Aromatic |
| C15 | N14 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | N16 | sing | 1.38Å | 1.36Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å | |
| N16 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 110.4° | 117.0° |
| O2 | C1 | H6 | 109.5° | 109.5° |
| O2 | C1 | H7 | 109.5° | 109.4° |
| O2 | C1 | H8 | 109.5° | 109.5° |
| O2 | C3 | C4 | 114.8° | 119.9° |
| O2 | C3 | C8 | 123.9° | 119.9° |
| C4 | C3 | C8 | 121.3° | 120.2° |
| C3 | C4 | C5 | 120.9° | 120.1° |
| C3 | C4 | H3 | 119.5° | 119.9° |
| C3 | C8 | C7 | 117.8° | 120.1° |
| C3 | C8 | H4 | 121.1° | 119.9° |
| C4 | C5 | C6 | 117.7° | 119.8° |
| C5 | C4 | H3 | 119.5° | 119.9° |
| C4 | C5 | H1 | 121.1° | 120.1° |
| C8 | C7 | C6 | 120.2° | 119.9° |
| C8 | C7 | H2 | 119.9° | 120.1° |
| C7 | C8 | H4 | 121.1° | 120.0° |
| C5 | C6 | C7 | 122.0° | 119.8° |
| C5 | C6 | C9 | 122.3° | 120.1° |
| C6 | C5 | H1 | 121.2° | 120.1° |
| C7 | C6 | C9 | 115.7° | 120.1° |
| C6 | C7 | H2 | 119.9° | 120.0° |
| C6 | C9 | N11 | 126.4° | 120.0° |
| C6 | C9 | O10 | 113.7° | 120.0° |
| N11 | N12 | C13 | 102.9° | 107.1° |
| N12 | N11 | C9 | 122.0° | 126.9° |
| N12 | N11 | C15 | 109.7° | 106.1° |
| N12 | C13 | N14 | 114.2° | 109.4° |
| N12 | C13 | H5 | 122.9° | 125.3° |
| N11 | C9 | O10 | 119.7° | 120.0° |
| C9 | N11 | C15 | 128.2° | 127.0° |
| N11 | C15 | N14 | 109.3° | 107.6° |
| N11 | C15 | N16 | 121.2° | 126.2° |
| C13 | N14 | C15 | 103.8° | 109.8° |
| N14 | C13 | H5 | 122.9° | 125.3° |
| N14 | C15 | N16 | 129.5° | 126.2° |
| C15 | N16 | H10 | 109.5° | 120.0° |
| C15 | N16 | H9 | 109.5° | 120.0° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H10 | N16 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 172.2° | 180.0° |
| C1 | O2 | C3 | C8 | 7.8° | 0.5° |
| O2 | C1 | H6 | H7 | 120.0° | 120.0° |
| O2 | C1 | H6 | H8 | 120.0° | 120.0° |
| O2 | C1 | H7 | H8 | 120.0° | 120.0° |
| O2 | C3 | C4 | C8 | 180.0° | 179.5° |
| O2 | C3 | C4 | C5 | 179.8° | 180.0° |
| O2 | C3 | C8 | C7 | 179.5° | 180.0° |
| O2 | C3 | C4 | H3 | 0.2° | 0.3° |
| O2 | C3 | C8 | H4 | 0.6° | 0.3° |
| C3 | O2 | C1 | H6 | 180.0° | 60.0° |
| C3 | O2 | C1 | H7 | 60.0° | 60.0° |
| C3 | O2 | C1 | H8 | 60.0° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C4 | C3 | C8 | C7 | 0.5° | 0.6° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | H1 | 179.6° | 179.8° |
| C4 | C3 | C8 | H4 | 179.5° | 179.7° |
| C8 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | C8 | C7 | H4 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 1.1° | 0.3° |
| C8 | C3 | C4 | H3 | 179.8° | 179.7° |
| C3 | C8 | C7 | H2 | 178.9° | 179.7° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | 0.1° |
| C4 | C5 | C6 | C9 | 178.3° | 180.0° |
| C8 | C7 | C6 | C5 | 1.4° | 0.1° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | C9 | 178.8° | 180.0° |
| C5 | C6 | C7 | C9 | 177.4° | 180.0° |
| C5 | C6 | C9 | N11 | 2.3° | 173.8° |
| C5 | C6 | C9 | O10 | 172.5° | 6.2° |
| C6 | C5 | C4 | H3 | 179.6° | 180.0° |
| C5 | C6 | C7 | H2 | 178.6° | 180.0° |
| C7 | C6 | C9 | N11 | 179.8° | 6.2° |
| C7 | C6 | C9 | O10 | 4.9° | 173.9° |
| C7 | C6 | C5 | H1 | 179.0° | 180.0° |
| C6 | C7 | C8 | H4 | 178.9° | 180.0° |
| C6 | C9 | N11 | N12 | 8.1° | 5.4° |
| C6 | C9 | N11 | O10 | 174.6° | 180.0° |
| C6 | C9 | N11 | C15 | 171.5° | 174.7° |
| C9 | C6 | C5 | H1 | 1.7° | 0.0° |
| C9 | C6 | C7 | H2 | 1.2° | 0.0° |
| N12 | N11 | C9 | C15 | 179.6° | 179.9° |
| N12 | N11 | C9 | O10 | 177.3° | 174.6° |
| N11 | N12 | C13 | N14 | 0.7° | 0.0° |
| N12 | N11 | C15 | N14 | 0.1° | 0.0° |
| N12 | N11 | C15 | N16 | 179.4° | 179.9° |
| N11 | N12 | C13 | H5 | 179.3° | 179.9° |
| C13 | N12 | N11 | C9 | 179.2° | 179.9° |
| C13 | N12 | N11 | C15 | 0.5° | 0.0° |
| N12 | C13 | N14 | H5 | 180.0° | 179.9° |
| N12 | C13 | N14 | C15 | 0.6° | 0.1° |
| C9 | N11 | C15 | N14 | 179.5° | 179.9° |
| C9 | N11 | C15 | N16 | 1.0° | 0.2° |
| O10 | C9 | N11 | C15 | 3.1° | 5.3° |
| N11 | C15 | N14 | C13 | 0.3° | 0.1° |
| N11 | C15 | N14 | N16 | 179.4° | 179.9° |
| N11 | C15 | N16 | H10 | 179.4° | 180.0° |
| N11 | C15 | N16 | H9 | 59.4° | 0.1° |
| C13 | N14 | C15 | N16 | 179.7° | 180.0° |
| C15 | N14 | C13 | H5 | 179.3° | 180.0° |
| N14 | C15 | N16 | H10 | 0.0° | 0.1° |
| N14 | C15 | N16 | H9 | 120.0° | 180.0° |
| C15 | N16 | H10 | H9 | 120.0° | 179.9° |
| H3 | C4 | C5 | H1 | 0.4° | 0.0° |
| H2 | C7 | C8 | H4 | 1.1° | 0.0° |
| H6 | C1 | H7 | H8 | 119.9° | 120.0° |
