A1BXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | O1 | doub | 1.21Å | 1.22Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C9 | sing | 1.40Å | 1.43Å | |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C9 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N2 | sing | 1.40Å | 1.38Å | |
| 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 | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.4° | 119.9° |
| C1 | C2 | C7 | 120.4° | 120.0° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C3 | C4 | 121.2° | 120.3° |
| C3 | C2 | C7 | 118.2° | 120.1° |
| C2 | C3 | H13 | 119.4° | 119.8° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H2 | 120.0° | 120.0° |
| C4 | C3 | H13 | 119.4° | 119.9° |
| C2 | C7 | C6 | 121.6° | 119.9° |
| C2 | C7 | H4 | 119.1° | 120.0° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C5 | C4 | H2 | 120.0° | 119.9° |
| C4 | C5 | H3 | 119.9° | 120.0° |
| C7 | C6 | C5 | 118.8° | 119.7° |
| C7 | C6 | C8 | 116.1° | 120.2° |
| C6 | C7 | H4 | 119.2° | 120.1° |
| C5 | C6 | C8 | 125.1° | 120.1° |
| C6 | C5 | H3 | 119.9° | 120.1° |
| C6 | C8 | O1 | 119.8° | 120.0° |
| C6 | C8 | N1 | 118.2° | 120.0° |
| O1 | C8 | N1 | 122.0° | 120.0° |
| C8 | N1 | C9 | 125.0° | 120.0° |
| C8 | N1 | H1 | 117.5° | 120.0° |
| N1 | C9 | C14 | 119.4° | 120.0° |
| N1 | C9 | C10 | 119.3° | 120.1° |
| C9 | N1 | H1 | 117.5° | 120.0° |
| C15 | C14 | C9 | 122.4° | 120.0° |
| C15 | C14 | C13 | 119.8° | 119.9° |
| C14 | C15 | H7 | 109.5° | 109.5° |
| C14 | C15 | H8 | 109.5° | 109.5° |
| C14 | C15 | H9 | 109.5° | 109.5° |
| C14 | C9 | C10 | 121.2° | 119.9° |
| C9 | C14 | C13 | 117.8° | 120.1° |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C9 | C10 | H5 | 120.0° | 120.1° |
| C14 | C13 | C12 | 121.2° | 120.1° |
| C14 | C13 | H6 | 119.4° | 119.9° |
| C10 | C11 | C12 | 119.3° | 119.9° |
| C10 | C11 | N2 | 120.6° | 120.0° |
| C11 | C10 | H5 | 120.0° | 120.1° |
| C13 | C12 | C11 | 120.6° | 120.1° |
| C12 | C13 | H6 | 119.4° | 119.9° |
| C13 | C12 | H14 | 119.7° | 119.9° |
| C12 | C11 | N2 | 120.2° | 120.1° |
| C11 | C12 | H14 | 119.7° | 119.9° |
| C11 | N2 | H15 | 109.5° | 120.0° |
| C11 | N2 | H16 | 109.4° | 120.0° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H9 | 109.4° | 109.4° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H15 | N2 | H16 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 178.9° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 179.8° |
| C1 | C2 | C7 | C6 | 179.3° | 180.0° |
| C1 | C2 | C7 | H4 | 0.7° | 0.1° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | H13 | 0.4° | 0.0° |
| C2 | C3 | C4 | H13 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.6° | 0.5° |
| C3 | C2 | C7 | C6 | 0.4° | 0.3° |
| C2 | C3 | C4 | H2 | 179.4° | 179.8° |
| C3 | C2 | C7 | H4 | 179.7° | 179.8° |
| C3 | C2 | C1 | H10 | 90.6° | 89.7° |
| C3 | C2 | C1 | H11 | 149.4° | 30.3° |
| C3 | C2 | C1 | H12 | 29.4° | 150.3° |
| C4 | C3 | C2 | C7 | 0.6° | 0.5° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H3 | 179.7° | 179.7° |
| C2 | C7 | C6 | H4 | 180.0° | 179.9° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C2 | C7 | C6 | C8 | 179.4° | 180.0° |
| C7 | C2 | C1 | H10 | 90.5° | 90.0° |
| C7 | C2 | C1 | H11 | 29.5° | 150.0° |
| C7 | C2 | C1 | H12 | 149.5° | 30.0° |
| C7 | C2 | C3 | H13 | 179.3° | 179.7° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C8 | 179.4° | 180.0° |
| C5 | C4 | C3 | H13 | 179.4° | 179.7° |
| C7 | C6 | C5 | C8 | 179.4° | 180.0° |
| C7 | C6 | C8 | O1 | 11.2° | 0.0° |
| C7 | C6 | C8 | N1 | 169.6° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C5 | C6 | C8 | O1 | 168.3° | 180.0° |
| C5 | C6 | C8 | N1 | 11.0° | 0.0° |
| C6 | C5 | C4 | H2 | 179.7° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C6 | C8 | O1 | N1 | 179.2° | 180.0° |
| C6 | C8 | N1 | C9 | 175.7° | 175.5° |
| C6 | C8 | N1 | H1 | 4.3° | 4.3° |
| C8 | C6 | C5 | H3 | 0.5° | 0.0° |
| C8 | C6 | C7 | H4 | 0.5° | 0.0° |
| O1 | C8 | N1 | C9 | 3.5° | 4.5° |
| O1 | C8 | N1 | H1 | 176.5° | 175.7° |
| C8 | N1 | C9 | H1 | 180.0° | 179.8° |
| C8 | N1 | C9 | C14 | 61.3° | 145.3° |
| C8 | N1 | C9 | C10 | 117.2° | 34.7° |
| N1 | C9 | C14 | C15 | 1.2° | 0.0° |
| N1 | C9 | C14 | C10 | 178.4° | 180.0° |
| N1 | C9 | C14 | C13 | 178.9° | 179.5° |
| N1 | C9 | C10 | C11 | 178.9° | 179.9° |
| N1 | C9 | C10 | H5 | 1.1° | 0.3° |
| C15 | C14 | C9 | C13 | 179.9° | 179.5° |
| C15 | C14 | C9 | C10 | 179.7° | 180.0° |
| C15 | C14 | C13 | C12 | 180.0° | 179.8° |
| C15 | C14 | C13 | H6 | 0.0° | 0.2° |
| C14 | C15 | H7 | H8 | 120.0° | 120.1° |
| C14 | C15 | H7 | H9 | 120.0° | 120.0° |
| C14 | C15 | H8 | H9 | 120.0° | 120.0° |
| C14 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.7° |
| C14 | C9 | N1 | H1 | 118.7° | 34.5° |
| C14 | C9 | C10 | H5 | 179.6° | 179.7° |
| C9 | C14 | C13 | H6 | 179.9° | 179.7° |
| C9 | C14 | C15 | H7 | 89.9° | 90.0° |
| C9 | C14 | C15 | H8 | 150.1° | 150.0° |
| C9 | C14 | C15 | H9 | 30.1° | 30.0° |
| C10 | C9 | C14 | C13 | 0.5° | 0.5° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | N2 | 179.5° | 179.7° |
| C10 | C9 | N1 | H1 | 62.8° | 145.5° |
| C14 | C13 | C12 | H6 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 0.3° | 0.5° |
| C13 | C14 | C15 | H7 | 90.0° | 90.5° |
| C13 | C14 | C15 | H8 | 30.1° | 29.5° |
| C13 | C14 | C15 | H9 | 150.1° | 149.5° |
| C14 | C13 | C12 | H14 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | N2 | 179.6° | 179.9° |
| C10 | C11 | C12 | H14 | 179.7° | 179.5° |
| C10 | C11 | N2 | H15 | 180.0° | 0.0° |
| C10 | C11 | N2 | H16 | 60.0° | 179.9° |
| C13 | C12 | C11 | H14 | 180.0° | 179.5° |
| C13 | C12 | C11 | N2 | 179.9° | 180.0° |
| C12 | C11 | C10 | H5 | 179.9° | 180.0° |
| C11 | C12 | C13 | H6 | 179.7° | 180.0° |
| C12 | C11 | N2 | H15 | 0.4° | 179.9° |
| C12 | C11 | N2 | H16 | 119.6° | 0.0° |
| N2 | C11 | C10 | H5 | 0.5° | 0.0° |
| N2 | C11 | C12 | H14 | 0.1° | 0.6° |
| C11 | N2 | H15 | H16 | 120.0° | 179.9° |
| H2 | C4 | C5 | H3 | 0.2° | 0.0° |
| H2 | C4 | C3 | H13 | 0.6° | 0.0° |
| H6 | C13 | C12 | H14 | 0.3° | 0.5° |
| H7 | C15 | H8 | H9 | 119.9° | 120.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
