H3V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.35Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| C5 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C2 | doub | 1.21Å | 1.23Å | |
| C3 | N1 | sing | 1.40Å | 1.39Å | |
| C3 | N2 | doub | 1.31Å | 1.30Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| O1 | N2 | sing | 1.21Å | 1.42Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C6 | C1 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 107.1° | 104.0° |
| C4 | C5 | O1 | 107.5° | 106.5° |
| C5 | C4 | H2 | 126.5° | 128.0° |
| C4 | C5 | H3 | 126.2° | 126.7° |
| C4 | C3 | N1 | 127.2° | 126.9° |
| C4 | C3 | N2 | 111.0° | 106.2° |
| C3 | C4 | H2 | 126.5° | 128.1° |
| C5 | O1 | N2 | 109.4° | 111.8° |
| O1 | C5 | H3 | 126.2° | 126.7° |
| C11 | C10 | C9 | 120.3° | 120.0° |
| C10 | C11 | C6 | 120.5° | 120.0° |
| C11 | C10 | H6 | 119.8° | 120.0° |
| C10 | C11 | H10 | 119.8° | 120.0° |
| C10 | C9 | C8 | 119.9° | 120.0° |
| C9 | C10 | H6 | 119.9° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C11 | C6 | C1 | 120.8° | 120.0° |
| C11 | C6 | C7 | 118.7° | 120.0° |
| C6 | C11 | H10 | 119.7° | 120.0° |
| O2 | C2 | N1 | 123.3° | 120.1° |
| O2 | C2 | C1 | 122.6° | 120.0° |
| N1 | C3 | N2 | 121.9° | 126.9° |
| C3 | N1 | C2 | 125.9° | 120.0° |
| C3 | N1 | H1 | 117.0° | 120.0° |
| C3 | N2 | O1 | 105.0° | 111.5° |
| C9 | C8 | C7 | 120.1° | 120.0° |
| C9 | C8 | H5 | 120.0° | 120.0° |
| C8 | C9 | H9 | 120.1° | 119.9° |
| N1 | C2 | C1 | 114.1° | 120.0° |
| C2 | N1 | H1 | 117.1° | 120.1° |
| C2 | C1 | C6 | 113.0° | 109.5° |
| C2 | C1 | H7 | 108.6° | 109.5° |
| C2 | C1 | H8 | 108.6° | 109.5° |
| C1 | C6 | C7 | 120.5° | 120.0° |
| C6 | C1 | H7 | 108.6° | 109.5° |
| C6 | C1 | H8 | 108.6° | 109.5° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C6 | C7 | H4 | 119.7° | 120.0° |
| C8 | C7 | H4 | 119.7° | 120.0° |
| C7 | C8 | H5 | 119.9° | 120.0° |
| H7 | C1 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | O1 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 179.7° | 179.9° |
| C5 | C4 | C3 | N2 | 1.1° | 0.0° |
| C4 | C5 | O1 | N2 | 0.9° | 0.1° |
| C3 | C4 | C5 | O1 | 0.1° | 0.0° |
| C4 | C3 | N1 | N2 | 179.1° | 179.9° |
| C4 | C3 | N2 | O1 | 1.6° | 0.0° |
| C4 | C3 | N1 | C2 | 34.9° | 0.2° |
| C4 | C3 | N1 | H1 | 145.0° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C5 | O1 | N2 | C3 | 1.5° | 0.1° |
| O1 | C5 | C4 | H2 | 179.9° | 179.7° |
| C11 | C10 | C9 | H6 | 180.0° | 179.3° |
| C10 | C11 | C6 | H10 | 180.0° | 179.4° |
| C11 | C10 | C9 | C8 | 0.1° | 0.4° |
| C10 | C11 | C6 | C1 | 179.7° | 179.7° |
| C10 | C11 | C6 | C7 | 0.3° | 0.6° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C9 | C10 | C11 | C6 | 0.2° | 0.6° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.3° | 0.1° |
| C10 | C9 | C8 | H5 | 179.7° | 180.0° |
| C9 | C10 | C11 | H10 | 179.7° | 180.0° |
| C11 | C6 | C1 | C2 | 56.8° | 89.7° |
| C11 | C6 | C1 | C7 | 179.3° | 179.7° |
| C11 | C6 | C7 | C8 | 0.1° | 0.3° |
| C11 | C6 | C7 | H4 | 179.9° | 179.8° |
| C6 | C11 | C10 | H6 | 179.8° | 179.9° |
| C11 | C6 | C1 | H7 | 63.7° | 30.3° |
| C11 | C6 | C1 | H8 | 177.4° | 150.2° |
| O2 | C2 | N1 | C3 | 7.2° | 0.2° |
| O2 | C2 | N1 | C1 | 179.5° | 179.9° |
| O2 | C2 | C1 | C6 | 7.9° | 0.0° |
| O2 | C2 | N1 | H1 | 172.8° | 180.0° |
| O2 | C2 | C1 | H7 | 112.6° | 120.0° |
| O2 | C2 | C1 | H8 | 128.4° | 120.0° |
| N1 | C3 | N2 | O1 | 179.2° | 179.9° |
| C3 | N1 | C2 | H1 | 180.0° | 179.8° |
| C3 | N1 | C2 | C1 | 173.3° | 179.7° |
| N1 | C3 | C4 | H2 | 0.3° | 0.2° |
| N2 | C3 | N1 | C2 | 145.9° | 179.7° |
| N2 | C3 | N1 | H1 | 34.1° | 0.1° |
| N2 | C3 | C4 | H2 | 178.9° | 179.7° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | H4 | 179.8° | 180.0° |
| C8 | C9 | C10 | H6 | 179.9° | 179.7° |
| N2 | O1 | C5 | H3 | 179.1° | 180.0° |
| N1 | C2 | C1 | C6 | 172.6° | 180.0° |
| N1 | C2 | C1 | H7 | 66.9° | 59.9° |
| N1 | C2 | C1 | H8 | 52.1° | 60.0° |
| C2 | C1 | C6 | H7 | 120.5° | 120.0° |
| C2 | C1 | C6 | H8 | 120.5° | 120.1° |
| C2 | C1 | C6 | C7 | 123.8° | 90.0° |
| C1 | C2 | N1 | H1 | 6.7° | 0.0° |
| C2 | C1 | H7 | H8 | 118.4° | 120.0° |
| C1 | C6 | C7 | C8 | 179.4° | 180.0° |
| C1 | C6 | C7 | H4 | 0.6° | 0.1° |
| C6 | C1 | H7 | H8 | 118.4° | 120.0° |
| C1 | C6 | C11 | H10 | 0.3° | 0.3° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 179.8° | 180.0° |
| C7 | C6 | C1 | H7 | 115.6° | 150.0° |
| C7 | C6 | C1 | H8 | 3.3° | 30.1° |
| C7 | C6 | C11 | H10 | 179.7° | 180.0° |
| C7 | C8 | C9 | H9 | 179.7° | 179.8° |
| H2 | C4 | C5 | H3 | 0.1° | 0.3° |
| H4 | C7 | C8 | H5 | 0.2° | 0.1° |
| H5 | C8 | C9 | H9 | 0.3° | 0.3° |
| H6 | C10 | C9 | H9 | 0.1° | 0.6° |
| H6 | C10 | C11 | H10 | 0.3° | 0.7° |
