A1BXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C10 | N1 | doub | 1.34Å | 1.37Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.50Å | |
| C4 | O1 | sing | 1.36Å | 1.36Å | |
| O1 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C13 | N2 | sing | 1.35Å | 1.33Å | |
| C2 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.2° | 119.1° |
| C1 | C2 | N1 | 117.6° | 119.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 119.0° | 119.8° |
| C3 | C2 | N1 | 123.2° | 121.8° |
| C2 | C3 | H4 | 120.6° | 120.1° |
| C3 | C4 | C5 | 119.7° | 117.9° |
| C3 | C4 | O1 | 125.4° | 121.1° |
| C4 | C3 | H4 | 120.5° | 120.1° |
| C4 | C5 | C6 | 122.8° | 121.4° |
| C5 | C4 | O1 | 114.9° | 121.0° |
| C4 | C5 | C10 | 117.3° | 119.0° |
| C5 | C6 | C7 | 120.2° | 119.6° |
| C6 | C5 | C10 | 119.9° | 119.7° |
| C5 | C6 | H5 | 119.9° | 120.2° |
| C6 | C7 | C8 | 119.8° | 120.8° |
| C7 | C6 | H5 | 119.9° | 120.2° |
| C6 | C7 | H6 | 120.1° | 119.6° |
| C7 | C8 | C9 | 122.8° | 121.1° |
| C8 | C7 | H6 | 120.1° | 119.6° |
| C7 | C8 | H7 | 118.6° | 119.5° |
| C8 | C9 | C10 | 117.9° | 119.7° |
| C8 | C9 | C11 | 121.1° | 120.1° |
| C9 | C8 | H7 | 118.6° | 119.5° |
| C9 | C10 | N1 | 118.6° | 121.0° |
| C10 | C9 | C11 | 121.0° | 120.1° |
| C9 | C10 | C5 | 119.3° | 119.1° |
| C10 | N1 | C2 | 118.8° | 121.6° |
| N1 | C10 | C5 | 122.0° | 119.9° |
| C9 | C11 | H9 | 109.5° | 109.5° |
| C9 | C11 | H10 | 109.4° | 109.5° |
| C9 | C11 | H8 | 109.5° | 109.4° |
| C4 | O1 | C12 | 119.9° | 117.0° |
| O1 | C12 | C13 | 111.6° | 109.5° |
| O1 | C12 | H12 | 109.0° | 109.5° |
| O1 | C12 | H11 | 108.9° | 109.5° |
| C12 | C13 | O2 | 119.9° | 120.0° |
| C12 | C13 | N2 | 116.5° | 120.0° |
| C13 | C12 | H12 | 108.9° | 109.5° |
| C13 | C12 | H11 | 108.9° | 109.4° |
| O2 | C13 | N2 | 123.6° | 120.0° |
| C13 | N2 | H14 | 120.0° | 120.0° |
| C13 | N2 | H13 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H8 | 109.4° | 109.5° |
| H10 | C11 | H8 | 109.5° | 109.5° |
| H12 | C12 | H11 | 109.5° | 109.5° |
| H14 | N2 | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | N1 | C10 | 180.0° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C3 | C2 | N1 | C10 | 0.3° | 0.0° |
| C2 | C3 | C4 | O1 | 179.8° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 90.0° |
| C3 | C2 | C1 | H2 | 59.7° | 150.0° |
| C3 | C2 | C1 | H3 | 60.3° | 30.1° |
| C3 | C4 | C5 | O1 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.4° | 180.0° |
| C3 | C4 | O1 | C12 | 3.3° | 0.0° |
| C4 | C3 | C2 | N1 | 0.6° | 0.0° |
| C3 | C4 | C5 | C10 | 0.8° | 0.0° |
| C4 | C5 | C6 | C10 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C10 | C9 | 179.9° | 180.0° |
| C4 | C5 | C10 | N1 | 0.5° | 0.0° |
| C5 | C4 | O1 | C12 | 177.7° | 180.0° |
| C4 | C5 | C6 | H5 | 0.1° | 0.0° |
| C5 | C4 | C3 | H4 | 179.1° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.0° |
| C6 | C5 | C10 | N1 | 179.7° | 180.0° |
| C6 | C5 | C4 | O1 | 0.4° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | C10 | 0.1° | 0.1° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | C11 | 179.6° | 180.0° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.4° | 180.0° |
| C8 | C9 | C10 | N1 | 179.6° | 180.0° |
| C8 | C9 | C10 | C5 | 0.1° | 0.0° |
| C9 | C8 | C7 | H6 | 179.9° | 179.9° |
| C8 | C9 | C11 | H9 | 89.7° | 90.0° |
| C8 | C9 | C11 | H10 | 150.3° | 150.0° |
| C8 | C9 | C11 | H8 | 30.3° | 30.1° |
| C9 | C10 | N1 | C5 | 179.6° | 180.0° |
| C9 | C10 | N1 | C2 | 179.9° | 180.0° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| C10 | C9 | C11 | H9 | 89.7° | 90.0° |
| C10 | C9 | C11 | H10 | 30.3° | 30.0° |
| C10 | C9 | C11 | H8 | 150.3° | 150.0° |
| N1 | C10 | C9 | C11 | 0.2° | 0.0° |
| C11 | C9 | C10 | C5 | 179.5° | 180.0° |
| C11 | C9 | C8 | H7 | 0.4° | 0.0° |
| C9 | C11 | H9 | H10 | 120.0° | 120.0° |
| C9 | C11 | H9 | H8 | 120.0° | 120.0° |
| C9 | C11 | H10 | H8 | 120.0° | 119.9° |
| C4 | O1 | C12 | C13 | 105.0° | 180.0° |
| O1 | C4 | C5 | C10 | 179.9° | 180.0° |
| O1 | C4 | C3 | H4 | 0.2° | 0.0° |
| C4 | O1 | C12 | H12 | 134.7° | 60.0° |
| C4 | O1 | C12 | H11 | 15.3° | 60.0° |
| O1 | C12 | C13 | H12 | 120.3° | 120.0° |
| O1 | C12 | C13 | H11 | 120.3° | 120.0° |
| O1 | C12 | C13 | O2 | 38.7° | 0.1° |
| O1 | C12 | C13 | N2 | 141.7° | 180.0° |
| O1 | C12 | H12 | H11 | 119.1° | 120.0° |
| C12 | C13 | O2 | N2 | 179.6° | 179.9° |
| C13 | C12 | H12 | H11 | 119.0° | 120.0° |
| C12 | C13 | N2 | H14 | 179.6° | 180.0° |
| C12 | C13 | N2 | H13 | 0.4° | 0.0° |
| O2 | C13 | C12 | H12 | 159.0° | 120.0° |
| O2 | C13 | C12 | H11 | 81.6° | 120.0° |
| O2 | C13 | N2 | H14 | 0.0° | 0.1° |
| O2 | C13 | N2 | H13 | 180.0° | 179.9° |
| N2 | C13 | C12 | H12 | 21.4° | 60.0° |
| N2 | C13 | C12 | H11 | 98.0° | 60.0° |
| C13 | N2 | H14 | H13 | 180.0° | 180.0° |
| C2 | N1 | C10 | C5 | 0.2° | 0.0° |
| N1 | C2 | C1 | H1 | 0.0° | 90.0° |
| N1 | C2 | C1 | H2 | 120.0° | 30.0° |
| N1 | C2 | C1 | H3 | 120.0° | 149.9° |
| N1 | C2 | C3 | H4 | 179.4° | 180.0° |
| C10 | C5 | C6 | H5 | 179.9° | 180.0° |
| H5 | C6 | C7 | H6 | 0.0° | 0.1° |
| H6 | C7 | C8 | H7 | 0.1° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H9 | C11 | H10 | H8 | 120.0° | 120.1° |
