A4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| CL | C13 | sing | 1.74Å | 1.73Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C11 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.5° | 117.0° |
| O | C | H12 | 109.5° | 109.4° |
| O | C | H13 | 109.4° | 109.5° |
| O | C | H14 | 109.5° | 109.5° |
| O | C1 | C2 | 123.1° | 120.1° |
| O | C1 | C6 | 115.7° | 120.1° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | C6 | 121.2° | 119.8° |
| C1 | C2 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.3° |
| C2 | C3 | H4 | 119.9° | 119.8° |
| C3 | C2 | H5 | 120.2° | 120.0° |
| C1 | C6 | C7 | 122.6° | 120.2° |
| C1 | C6 | C5 | 118.0° | 119.7° |
| CL | C13 | C7 | 120.2° | 120.1° |
| CL | C13 | C12 | 118.1° | 120.1° |
| C3 | C4 | C5 | 120.3° | 120.3° |
| C3 | C4 | H1 | 119.8° | 119.9° |
| C4 | C3 | H4 | 119.9° | 119.8° |
| C7 | C6 | C5 | 119.5° | 120.1° |
| C6 | C7 | C13 | 123.1° | 120.1° |
| C6 | C7 | C8 | 119.5° | 120.2° |
| C6 | C5 | C4 | 120.8° | 119.9° |
| C6 | C5 | H15 | 119.6° | 120.0° |
| C7 | C13 | C12 | 121.7° | 119.8° |
| C13 | C7 | C8 | 117.5° | 119.8° |
| C13 | C12 | C10 | 120.4° | 120.1° |
| C13 | C12 | H6 | 119.8° | 119.9° |
| C5 | C4 | H1 | 119.9° | 119.8° |
| C4 | C5 | H15 | 119.6° | 120.1° |
| C7 | C8 | C9 | 120.9° | 119.9° |
| C7 | C8 | H11 | 119.6° | 120.0° |
| C12 | C10 | C9 | 118.4° | 120.3° |
| C12 | C10 | C11 | 120.6° | 119.9° |
| C10 | C12 | H6 | 119.8° | 120.0° |
| N | C11 | C10 | 115.1° | 109.5° |
| N | C11 | H2 | 108.0° | 109.5° |
| N | C11 | H3 | 108.0° | 109.4° |
| C11 | N | H7 | 109.5° | 111.0° |
| C11 | N | H8 | 109.4° | 111.1° |
| C8 | C9 | C10 | 121.2° | 120.1° |
| C8 | C9 | H10 | 119.4° | 119.9° |
| C9 | C8 | H11 | 119.6° | 120.1° |
| C9 | C10 | C11 | 121.0° | 119.8° |
| C10 | C9 | H10 | 119.4° | 119.9° |
| C10 | C11 | H2 | 108.1° | 109.5° |
| C10 | C11 | H3 | 108.1° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H7 | N | H8 | 109.5° | 111.0° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.4° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 2.9° | 0.0° |
| C | O | C1 | C6 | 177.1° | 180.0° |
| O | C | H12 | H13 | 120.0° | 120.0° |
| O | C | H12 | H14 | 120.0° | 120.0° |
| O | C | H13 | H14 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 180.0° | 180.0° |
| O | C1 | C2 | C3 | 180.0° | 179.9° |
| O | C1 | C6 | C7 | 0.1° | 0.0° |
| O | C1 | C6 | C5 | 180.0° | 180.0° |
| O | C1 | C2 | H5 | 0.0° | 0.0° |
| C1 | O | C | H12 | 180.0° | 60.0° |
| C1 | O | C | H13 | 60.0° | 60.0° |
| C1 | O | C | H14 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | C1 | C6 | C7 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C1 | C6 | C7 | C5 | 179.9° | 180.0° |
| C1 | C6 | C7 | C13 | 74.4° | 65.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C7 | C8 | 105.6° | 115.0° |
| C6 | C1 | C2 | H5 | 179.9° | 180.0° |
| C1 | C6 | C5 | H15 | 180.0° | 179.7° |
| CL | C13 | C7 | C6 | 0.1° | 0.2° |
| CL | C13 | C7 | C12 | 179.9° | 179.7° |
| CL | C13 | C7 | C8 | 180.0° | 179.7° |
| CL | C13 | C12 | C10 | 180.0° | 179.7° |
| CL | C13 | C12 | H6 | 0.0° | 0.3° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H15 | 180.0° | 179.7° |
| C6 | C7 | C13 | C8 | 179.9° | 180.0° |
| C6 | C7 | C13 | C12 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C6 | C7 | C8 | H11 | 0.0° | 0.0° |
| C7 | C6 | C5 | H15 | 0.1° | 0.3° |
| C5 | C6 | C7 | C13 | 105.7° | 115.0° |
| C6 | C5 | C4 | H15 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 74.2° | 65.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C7 | C13 | C12 | C10 | 0.1° | 0.0° |
| C13 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C13 | C12 | H6 | 179.9° | 180.0° |
| C13 | C7 | C8 | H11 | 180.0° | 180.0° |
| C12 | C13 | C7 | C8 | 0.0° | 0.0° |
| C13 | C12 | C10 | H6 | 180.0° | 180.0° |
| C13 | C12 | C10 | C9 | 0.0° | 0.0° |
| C13 | C12 | C10 | C11 | 180.0° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C12 | C10 | C11 | N | 89.2° | 90.0° |
| C12 | C10 | C9 | C8 | 0.0° | 0.1° |
| C12 | C10 | C9 | C11 | 180.0° | 179.9° |
| C12 | C10 | C11 | H2 | 31.6° | 149.9° |
| C12 | C10 | C11 | H3 | 150.0° | 30.0° |
| C12 | C10 | C9 | H10 | 180.0° | 180.0° |
| N | C11 | C10 | C9 | 90.8° | 90.1° |
| N | C11 | C10 | H2 | 120.8° | 120.0° |
| N | C11 | C10 | H3 | 120.8° | 120.0° |
| N | C11 | H2 | H3 | 117.4° | 119.9° |
| C11 | N | H7 | H8 | 120.0° | 124.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 180.0° | 180.0° |
| C9 | C10 | C11 | H2 | 148.4° | 30.0° |
| C9 | C10 | C11 | H3 | 30.0° | 149.9° |
| C9 | C10 | C12 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C10 | C11 | H2 | H3 | 117.5° | 120.0° |
| C11 | C10 | C12 | H6 | 0.1° | 0.0° |
| C10 | C11 | N | H7 | 180.0° | 56.0° |
| C10 | C11 | N | H8 | 60.0° | 180.0° |
| C11 | C10 | C9 | H10 | 0.0° | 0.1° |
| H1 | C4 | C3 | H4 | 0.0° | 0.3° |
| H1 | C4 | C5 | H15 | 0.0° | 0.0° |
| H2 | C11 | N | H7 | 59.2° | 64.0° |
| H2 | C11 | N | H8 | 60.8° | 59.9° |
| H3 | C11 | N | H7 | 59.2° | 176.1° |
| H3 | C11 | N | H8 | 179.2° | 60.0° |
| H4 | C3 | C2 | H5 | 0.0° | 0.1° |
| H10 | C9 | C8 | H11 | 0.0° | 0.0° |
| H12 | C | H13 | H14 | 119.9° | 120.0° |
