H3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C13 | sing | 1.74Å | 1.74Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C8 | doub | 1.21Å | 1.22Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | N1 | sing | 1.40Å | 1.41Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C13 | C14 | 118.8° | 120.0° |
| CL1 | C13 | C12 | 119.3° | 120.0° |
| C14 | C13 | C12 | 121.9° | 120.1° |
| C13 | C14 | C9 | 118.6° | 119.9° |
| C13 | C14 | H14 | 120.7° | 120.1° |
| C13 | C12 | C11 | 118.8° | 120.1° |
| C13 | C12 | H13 | 120.6° | 119.9° |
| C14 | C9 | N1 | 121.2° | 120.1° |
| C14 | C9 | C10 | 120.3° | 119.9° |
| C9 | C14 | H14 | 120.7° | 120.0° |
| O2 | C8 | N1 | 123.6° | 120.0° |
| O2 | C8 | C7 | 121.7° | 120.0° |
| C12 | C11 | C10 | 120.9° | 120.1° |
| C12 | C11 | H12 | 119.6° | 120.0° |
| C11 | C12 | H13 | 120.6° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C5 | C4 | H2 | 119.7° | 120.0° |
| C4 | C5 | H3 | 119.8° | 119.9° |
| C5 | C6 | C7 | 120.9° | 119.9° |
| C5 | C6 | C15 | 119.0° | 120.1° |
| C6 | C5 | H3 | 119.8° | 119.9° |
| N1 | C8 | C7 | 114.7° | 120.0° |
| C8 | N1 | C9 | 126.5° | 120.0° |
| C8 | N1 | H1 | 116.7° | 120.0° |
| C8 | C7 | C6 | 112.3° | 109.5° |
| C8 | C7 | H4 | 108.8° | 109.4° |
| C8 | C7 | H5 | 108.8° | 109.5° |
| N1 | C9 | C10 | 118.5° | 120.0° |
| C9 | N1 | H1 | 116.8° | 120.0° |
| C9 | C10 | C11 | 119.5° | 120.0° |
| C9 | C10 | H6 | 120.3° | 120.0° |
| C4 | C3 | C2 | 119.3° | 120.0° |
| C3 | C4 | H2 | 119.7° | 120.0° |
| C4 | C3 | H11 | 120.3° | 120.0° |
| C11 | C10 | H6 | 120.2° | 120.0° |
| C10 | C11 | H12 | 119.6° | 120.0° |
| C7 | C6 | C15 | 120.2° | 120.0° |
| C6 | C7 | H4 | 108.7° | 109.4° |
| C6 | C7 | H5 | 108.8° | 109.5° |
| C6 | C15 | C2 | 120.6° | 120.0° |
| C6 | C15 | H7 | 119.7° | 120.1° |
| C3 | C2 | C15 | 120.1° | 119.9° |
| C3 | C2 | O1 | 122.3° | 120.0° |
| C2 | C3 | H11 | 120.3° | 120.1° |
| C15 | C2 | O1 | 117.6° | 120.1° |
| C2 | C15 | H7 | 119.7° | 120.0° |
| C2 | O1 | C1 | 116.3° | 117.0° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H10 | 109.4° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C13 | C14 | C12 | 179.1° | 179.7° |
| CL1 | C13 | C14 | C9 | 179.8° | 180.0° |
| CL1 | C13 | C12 | C11 | 179.3° | 179.9° |
| CL1 | C13 | C12 | H13 | 0.7° | 0.3° |
| CL1 | C13 | C14 | H14 | 0.2° | 0.3° |
| C13 | C14 | C9 | H14 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 1.6° | 0.3° |
| C13 | C14 | C9 | N1 | 179.7° | 180.0° |
| C13 | C14 | C9 | C10 | 0.6° | 0.1° |
| C14 | C13 | C12 | H13 | 178.4° | 179.9° |
| C12 | C13 | C14 | C9 | 0.6° | 0.3° |
| C13 | C12 | C11 | H13 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 1.3° | 0.0° |
| C13 | C12 | C11 | H12 | 178.8° | 180.0° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C14 | C9 | N1 | C8 | 24.0° | 144.9° |
| C14 | C9 | N1 | C10 | 179.1° | 180.0° |
| C14 | C9 | C10 | C11 | 0.9° | 0.3° |
| C14 | C9 | N1 | H1 | 156.0° | 35.3° |
| C14 | C9 | C10 | H6 | 179.1° | 180.0° |
| O2 | C8 | N1 | C7 | 178.1° | 180.0° |
| O2 | C8 | N1 | C9 | 0.7° | 4.3° |
| O2 | C8 | C7 | C6 | 44.2° | 0.1° |
| O2 | C8 | N1 | H1 | 179.4° | 175.4° |
| O2 | C8 | C7 | H4 | 76.2° | 120.0° |
| O2 | C8 | C7 | H5 | 164.6° | 120.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.3° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 179.9° | 179.9° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C6 | C15 | 1.2° | 0.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C5 | C4 | C3 | H11 | 179.6° | 179.7° |
| C5 | C6 | C7 | C8 | 89.7° | 90.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | C7 | C15 | 178.4° | 179.9° |
| C5 | C6 | C15 | C2 | 1.3° | 0.0° |
| C6 | C5 | C4 | H2 | 179.6° | 179.8° |
| C5 | C6 | C7 | H4 | 30.7° | 150.0° |
| C5 | C6 | C7 | H5 | 149.9° | 30.0° |
| C5 | C6 | C15 | H7 | 178.7° | 180.0° |
| C8 | N1 | C9 | H1 | 180.0° | 179.8° |
| C8 | N1 | C9 | C10 | 156.9° | 35.1° |
| N1 | C8 | C7 | C6 | 137.7° | 180.0° |
| N1 | C8 | C7 | H4 | 101.9° | 60.0° |
| N1 | C8 | C7 | H5 | 17.3° | 60.0° |
| C7 | C8 | N1 | C9 | 178.7° | 175.6° |
| C8 | C7 | C6 | H4 | 120.4° | 120.0° |
| C8 | C7 | C6 | H5 | 120.4° | 120.0° |
| C8 | C7 | C6 | C15 | 91.9° | 89.9° |
| C7 | C8 | N1 | H1 | 1.3° | 4.6° |
| C8 | C7 | H4 | H5 | 118.8° | 120.0° |
| N1 | C9 | C10 | C11 | 180.0° | 179.7° |
| N1 | C9 | C10 | H6 | 0.0° | 0.0° |
| N1 | C9 | C14 | H14 | 0.3° | 0.3° |
| C9 | C10 | C11 | H6 | 180.0° | 179.8° |
| C10 | C9 | N1 | H1 | 23.1° | 144.7° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C10 | C9 | C14 | H14 | 179.4° | 179.7° |
| C4 | C3 | C2 | H11 | 180.0° | 179.6° |
| C4 | C3 | C2 | C15 | 0.2° | 0.1° |
| C4 | C3 | C2 | O1 | 179.5° | 180.0° |
| C3 | C4 | C5 | H3 | 179.7° | 179.9° |
| C10 | C11 | C12 | H13 | 178.8° | 179.8° |
| C7 | C6 | C15 | C2 | 179.8° | 180.0° |
| C7 | C6 | C5 | H3 | 0.4° | 0.1° |
| C6 | C7 | H4 | H5 | 118.7° | 120.0° |
| C7 | C6 | C15 | H7 | 0.2° | 0.0° |
| C6 | C15 | C2 | C3 | 0.6° | 0.0° |
| C6 | C15 | C2 | H7 | 180.0° | 180.0° |
| C6 | C15 | C2 | O1 | 178.7° | 180.0° |
| C15 | C6 | C5 | H3 | 178.8° | 180.0° |
| C15 | C6 | C7 | H4 | 147.7° | 30.0° |
| C15 | C6 | C7 | H5 | 28.6° | 150.0° |
| C3 | C2 | C15 | O1 | 179.4° | 180.0° |
| C3 | C2 | O1 | C1 | 155.9° | 0.0° |
| C2 | C3 | C4 | H2 | 179.7° | 179.7° |
| C3 | C2 | C15 | H7 | 179.4° | 180.0° |
| C15 | C2 | O1 | C1 | 23.5° | 180.0° |
| C15 | C2 | C3 | H11 | 179.8° | 179.7° |
| O1 | C2 | C15 | H7 | 1.3° | 0.0° |
| C2 | O1 | C1 | H8 | 180.0° | 60.0° |
| C2 | O1 | C1 | H9 | 60.0° | 180.0° |
| C2 | O1 | C1 | H10 | 60.0° | 59.9° |
| O1 | C2 | C3 | H11 | 0.4° | 0.3° |
| O1 | C1 | H8 | H9 | 120.0° | 120.1° |
| O1 | C1 | H8 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H10 | 120.0° | 120.1° |
| H2 | C4 | C5 | H3 | 0.3° | 0.2° |
| H2 | C4 | C3 | H11 | 0.4° | 0.1° |
| H6 | C10 | C11 | H12 | 0.0° | 0.0° |
| H8 | C1 | H9 | H10 | 120.0° | 119.9° |
| H12 | C11 | C12 | H13 | 1.2° | 0.2° |
