VHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C14 | sing | 1.74Å | 1.73Å | |
| N5 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| N5 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | N4 | trip | 1.14Å | 1.14Å | |
| C16 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N3 | sing | 1.39Å | 1.38Å | |
| N3 | C10 | sing | 1.40Å | 1.40Å | |
| C10 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C | N | sing | 1.46Å | 1.45Å | |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C4 | sing | 1.47Å | 1.46Å | |
| C7 | N2 | sing | 1.38Å | 1.39Å | |
| C2 | C4 | sing | 1.48Å | 1.47Å | |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | |
| N2 | C6 | sing | 1.34Å | 1.35Å | |
| N1 | C3 | doub | 1.30Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | |
| C6 | O | doub | 1.22Å | 1.24Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C14 | N5 | 116.4° | 119.7° |
| CL | C14 | C12 | 118.5° | 119.7° |
| C14 | N5 | C15 | 116.8° | 122.1° |
| N5 | C14 | C12 | 125.1° | 120.6° |
| N5 | C15 | C16 | 124.1° | 121.3° |
| N5 | C15 | H1 | 118.0° | 119.4° |
| C14 | C12 | C13 | 121.6° | 120.6° |
| C14 | C12 | C11 | 117.2° | 118.7° |
| C15 | C16 | C11 | 118.4° | 119.2° |
| C16 | C15 | H1 | 118.0° | 119.3° |
| C15 | C16 | H2 | 120.8° | 120.4° |
| C13 | C12 | C11 | 121.1° | 120.7° |
| C12 | C13 | N4 | 178.0° | 179.9° |
| C12 | C11 | C16 | 118.4° | 118.1° |
| C12 | C11 | N3 | 120.8° | 120.9° |
| C16 | C11 | N3 | 120.7° | 121.0° |
| C11 | C16 | H2 | 120.8° | 120.4° |
| C11 | N3 | C10 | 122.2° | 120.0° |
| C11 | N3 | H5 | 118.9° | 120.0° |
| N3 | C10 | C17 | 114.0° | 119.9° |
| N3 | C10 | C9 | 125.7° | 119.9° |
| C10 | N3 | H5 | 118.9° | 120.0° |
| C17 | C10 | C9 | 120.2° | 120.2° |
| C10 | C17 | C18 | 120.4° | 120.6° |
| C10 | C17 | H3 | 119.8° | 119.7° |
| C10 | C9 | C8 | 119.8° | 119.6° |
| C10 | C9 | H8 | 120.1° | 120.2° |
| C17 | C18 | C7 | 120.4° | 120.0° |
| C18 | C17 | H3 | 119.8° | 119.7° |
| C17 | C18 | H4 | 119.8° | 120.0° |
| C | N | C1 | 127.7° | 125.8° |
| C | N | N1 | 120.3° | 125.8° |
| N | C | H11 | 109.5° | 109.4° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.5° |
| C9 | C8 | C7 | 119.1° | 120.1° |
| C9 | C8 | C4 | 123.7° | 121.0° |
| C8 | C9 | H8 | 120.1° | 120.2° |
| C18 | C7 | C8 | 120.1° | 119.5° |
| C18 | C7 | N2 | 119.5° | 120.7° |
| C7 | C18 | H4 | 119.8° | 120.0° |
| N | C1 | C2 | 107.5° | 107.4° |
| C1 | N | N1 | 112.0° | 108.4° |
| N | C1 | H9 | 126.2° | 126.2° |
| C1 | C2 | C4 | 129.9° | 126.4° |
| C1 | C2 | C3 | 104.1° | 107.3° |
| C2 | C1 | H9 | 126.3° | 126.4° |
| N | N1 | C3 | 104.2° | 108.9° |
| C7 | C8 | C4 | 117.2° | 118.9° |
| C8 | C7 | N2 | 120.4° | 119.7° |
| C8 | C4 | C2 | 120.0° | 120.9° |
| C8 | C4 | C5 | 117.7° | 118.2° |
| C7 | N2 | C6 | 124.7° | 121.4° |
| C7 | N2 | H6 | 117.6° | 119.3° |
| C4 | C2 | C3 | 125.9° | 126.4° |
| C2 | C4 | C5 | 122.2° | 120.9° |
| C2 | C3 | N1 | 112.2° | 108.1° |
| C2 | C3 | H10 | 123.9° | 125.9° |
| C4 | C5 | C6 | 125.5° | 119.9° |
| C4 | C5 | H7 | 117.3° | 120.0° |
| N2 | C6 | C5 | 114.4° | 121.9° |
| N2 | C6 | O | 120.1° | 119.0° |
| C6 | N2 | H6 | 117.7° | 119.3° |
| N1 | C3 | H10 | 123.9° | 126.0° |
| C5 | C6 | O | 125.4° | 119.1° |
| C6 | C5 | H7 | 117.3° | 120.0° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.4° | 109.4° |
| H12 | C | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C14 | N5 | C12 | 179.4° | 179.9° |
| CL | C14 | N5 | C15 | 179.9° | 179.7° |
| CL | C14 | C12 | C13 | 5.2° | 0.1° |
| CL | C14 | C12 | C11 | 177.9° | 180.0° |
| C14 | N5 | C15 | C16 | 1.3° | 0.4° |
| N5 | C14 | C12 | C13 | 175.3° | 180.0° |
| N5 | C14 | C12 | C11 | 1.5° | 0.1° |
| C14 | N5 | C15 | H1 | 178.7° | 179.7° |
| C15 | N5 | C14 | C12 | 0.7° | 0.4° |
| N5 | C15 | C16 | H1 | 180.0° | 180.0° |
| N5 | C15 | C16 | C11 | 0.4° | 0.0° |
| N5 | C15 | C16 | H2 | 179.6° | 180.0° |
| C14 | C12 | C13 | C11 | 176.7° | 179.9° |
| C14 | C12 | C13 | N4 | 14.0° | 115.5° |
| C14 | C12 | C11 | C16 | 3.1° | 0.2° |
| C14 | C12 | C11 | N3 | 172.3° | 179.9° |
| C15 | C16 | C11 | C12 | 2.6° | 0.2° |
| C15 | C16 | C11 | H2 | 180.0° | 180.0° |
| C15 | C16 | C11 | N3 | 172.8° | 180.0° |
| C13 | C12 | C11 | C16 | 173.7° | 179.7° |
| C13 | C12 | C11 | N3 | 10.8° | 0.0° |
| C11 | C12 | C13 | N4 | 162.7° | 64.6° |
| C12 | C11 | C16 | N3 | 175.4° | 179.7° |
| C12 | C11 | N3 | C10 | 177.8° | 172.3° |
| C12 | C11 | C16 | H2 | 177.4° | 179.8° |
| C12 | C11 | N3 | H5 | 2.2° | 7.8° |
| C16 | C11 | N3 | C10 | 2.5° | 7.5° |
| C11 | C16 | C15 | H1 | 179.6° | 180.0° |
| C16 | C11 | N3 | H5 | 177.5° | 172.5° |
| C11 | N3 | C10 | H5 | 180.0° | 180.0° |
| C11 | N3 | C10 | C17 | 65.7° | 41.6° |
| C11 | N3 | C10 | C9 | 110.9° | 138.1° |
| N3 | C11 | C16 | H2 | 7.2° | 0.0° |
| N3 | C10 | C17 | C9 | 176.8° | 179.7° |
| N3 | C10 | C17 | C18 | 176.8° | 179.7° |
| N3 | C10 | C9 | C8 | 175.9° | 179.7° |
| N3 | C10 | C17 | H3 | 3.2° | 0.3° |
| N3 | C10 | C9 | H8 | 4.2° | 0.3° |
| C10 | C17 | C18 | H3 | 180.0° | 180.0° |
| C17 | C10 | C9 | C8 | 0.6° | 0.0° |
| C10 | C17 | C18 | C7 | 0.1° | 0.0° |
| C10 | C17 | C18 | H4 | 179.9° | 180.0° |
| C17 | C10 | N3 | H5 | 114.3° | 138.4° |
| C17 | C10 | C9 | H8 | 179.4° | 180.0° |
| C9 | C10 | C17 | C18 | 0.0° | 0.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.2° | 0.1° |
| C10 | C9 | C8 | C4 | 177.9° | 180.0° |
| C9 | C10 | C17 | H3 | 180.0° | 180.0° |
| C9 | C10 | N3 | H5 | 69.1° | 41.9° |
| C17 | C18 | C7 | H4 | 180.0° | 180.0° |
| C17 | C18 | C7 | C8 | 0.7° | 0.1° |
| C17 | C18 | C7 | N2 | 179.7° | 179.9° |
| C | N | C1 | N1 | 178.3° | 179.9° |
| C | N | C1 | C2 | 178.1° | 179.9° |
| C | N | N1 | C3 | 178.2° | 179.9° |
| C | N | C1 | H9 | 2.0° | 0.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C | H11 | H13 | 120.0° | 120.1° |
| N | C | H12 | H13 | 120.0° | 120.1° |
| C9 | C8 | C7 | C18 | 1.3° | 0.1° |
| C9 | C8 | C7 | C4 | 179.1° | 180.0° |
| C9 | C8 | C7 | N2 | 179.2° | 180.0° |
| C9 | C8 | C4 | C2 | 5.2° | 0.0° |
| C9 | C8 | C4 | C5 | 178.6° | 180.0° |
| C18 | C7 | C8 | N2 | 179.5° | 179.9° |
| C18 | C7 | C8 | C4 | 177.9° | 179.9° |
| C18 | C7 | N2 | C6 | 179.4° | 179.9° |
| C7 | C18 | C17 | H3 | 180.0° | 180.0° |
| C18 | C7 | N2 | H6 | 0.6° | 0.1° |
| N | C1 | C2 | H9 | 180.0° | 179.9° |
| N | C1 | C2 | C4 | 179.5° | 180.0° |
| N | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | N | N1 | C3 | 0.2° | 0.0° |
| C1 | N | C | H11 | 178.2° | 90.0° |
| C1 | N | C | H12 | 61.8° | 150.0° |
| C1 | N | C | H13 | 58.2° | 30.0° |
| C2 | C1 | N | N1 | 0.2° | 0.1° |
| C1 | C2 | C4 | C8 | 42.0° | 115.3° |
| C1 | C2 | C4 | C3 | 179.2° | 179.7° |
| C1 | C2 | C4 | C5 | 134.0° | 64.7° |
| C1 | C2 | C3 | N1 | 0.0° | 0.3° |
| C1 | C2 | C3 | H10 | 180.0° | 179.7° |
| N | N1 | C3 | C2 | 0.2° | 0.2° |
| N1 | N | C1 | H9 | 179.7° | 179.9° |
| N | N1 | C3 | H10 | 179.8° | 179.8° |
| N1 | N | C | H11 | 0.0° | 89.9° |
| N1 | N | C | H12 | 120.0° | 30.1° |
| N1 | N | C | H13 | 120.0° | 150.1° |
| C7 | C8 | C4 | C2 | 173.9° | 179.9° |
| C7 | C8 | C4 | C5 | 2.3° | 0.0° |
| C8 | C7 | N2 | C6 | 0.1° | 0.1° |
| C8 | C7 | C18 | H4 | 179.3° | 179.9° |
| C8 | C7 | N2 | H6 | 179.9° | 179.9° |
| C7 | C8 | C9 | H8 | 178.8° | 179.9° |
| C4 | C8 | C7 | N2 | 1.7° | 0.1° |
| C8 | C4 | C2 | C5 | 176.0° | 180.0° |
| C8 | C4 | C2 | C3 | 138.8° | 65.0° |
| C8 | C4 | C5 | C6 | 1.5° | 0.0° |
| C8 | C4 | C5 | H7 | 178.5° | 180.0° |
| C4 | C8 | C9 | H8 | 2.1° | 0.0° |
| C7 | N2 | C6 | H6 | 180.0° | 180.0° |
| C7 | N2 | C6 | C5 | 0.8° | 0.0° |
| C7 | N2 | C6 | O | 179.2° | 180.0° |
| N2 | C7 | C18 | H4 | 0.2° | 0.0° |
| C4 | C2 | C3 | N1 | 179.4° | 180.0° |
| C2 | C4 | C5 | C6 | 174.6° | 180.0° |
| C2 | C4 | C5 | H7 | 5.4° | 0.1° |
| C4 | C2 | C1 | H9 | 0.5° | 0.1° |
| C4 | C2 | C3 | H10 | 0.7° | 0.0° |
| C3 | C2 | C4 | C5 | 45.3° | 114.9° |
| C2 | C3 | N1 | H10 | 180.0° | 180.0° |
| C3 | C2 | C1 | H9 | 179.8° | 179.8° |
| C4 | C5 | C6 | N2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | O | 179.9° | 180.0° |
| N2 | C6 | C5 | O | 180.0° | 180.0° |
| N2 | C6 | C5 | H7 | 179.9° | 180.0° |
| C5 | C6 | N2 | H6 | 179.2° | 180.0° |
| O | C6 | N2 | H6 | 0.8° | 0.0° |
| O | C6 | C5 | H7 | 0.1° | 0.0° |
| H1 | C15 | C16 | H2 | 0.4° | 0.0° |
| H3 | C17 | C18 | H4 | 0.0° | 0.0° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
