BA5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | N15 | sing | 1.42Å | 1.40Å | |
| O17 | C14 | doub | 1.22Å | 1.40Å | |
| N15 | C14 | sing | 1.34Å | 1.32Å | |
| N15 | C4 | sing | 1.38Å | 1.36Å | |
| N5 | C6 | doub | 1.32Å | 1.32Å | Aromatic |
| N5 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | C9 | sing | 1.42Å | 1.41Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.54Å | |
| C9 | C2 | doub | 1.40Å | 1.40Å | |
| C3 | C2 | sing | 1.47Å | 1.43Å | |
| C3 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| O11 | C10 | sing | 1.35Å | 1.19Å | |
| O11 | C12 | sing | 1.45Å | 1.40Å | |
| C10 | O13 | doub | 1.22Å | 1.40Å | |
| C2 | N1 | sing | 1.37Å | 1.45Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| O16 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | N15 | C14 | 120.0° | 119.1° |
| O16 | N15 | C4 | 118.7° | 119.1° |
| N15 | O16 | H9 | 109.5° | 114.0° |
| O17 | C14 | N15 | 118.1° | 119.1° |
| O17 | C14 | C9 | 121.4° | 119.2° |
| C14 | N15 | C4 | 121.3° | 121.8° |
| N15 | C14 | C9 | 120.5° | 121.7° |
| N15 | C4 | N5 | 116.6° | 120.4° |
| N15 | C4 | C3 | 121.7° | 119.8° |
| C6 | N5 | C4 | 120.7° | 121.8° |
| N5 | C6 | C7 | 120.7° | 121.6° |
| N5 | C6 | H1 | 119.7° | 119.2° |
| N5 | C4 | C3 | 121.8° | 119.8° |
| C14 | C9 | C10 | 120.3° | 120.3° |
| C14 | C9 | C2 | 119.6° | 119.4° |
| C6 | C7 | C8 | 120.3° | 119.4° |
| C7 | C6 | H1 | 119.6° | 119.2° |
| C6 | C7 | H2 | 119.9° | 120.3° |
| C4 | C3 | C2 | 119.4° | 119.3° |
| C4 | C3 | C8 | 119.5° | 119.5° |
| C10 | C9 | C2 | 120.1° | 120.3° |
| C9 | C10 | O11 | 120.3° | 120.0° |
| C9 | C10 | O13 | 121.2° | 120.0° |
| C9 | C2 | C3 | 117.5° | 118.0° |
| C9 | C2 | N1 | 122.4° | 121.0° |
| C2 | C3 | C8 | 121.1° | 121.2° |
| C3 | C2 | N1 | 120.1° | 121.0° |
| C3 | C8 | C7 | 117.1° | 118.0° |
| C3 | C8 | H3 | 121.5° | 121.0° |
| C8 | C7 | H2 | 119.8° | 120.3° |
| C7 | C8 | H3 | 121.5° | 121.0° |
| C10 | O11 | C12 | 120.3° | 117.0° |
| O11 | C10 | O13 | 118.5° | 120.1° |
| O11 | C12 | H4 | 109.5° | 109.5° |
| O11 | C12 | H5 | 109.5° | 109.5° |
| O11 | C12 | H6 | 109.4° | 109.4° |
| C2 | N1 | H7 | 109.5° | 120.0° |
| C2 | N1 | H8 | 109.5° | 120.0° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | N1 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | N15 | C14 | O17 | 0.0° | 0.0° |
| O16 | N15 | C14 | C4 | 179.7° | 179.7° |
| O16 | N15 | C4 | N5 | 0.3° | 0.0° |
| O16 | N15 | C14 | C9 | 179.9° | 180.0° |
| O16 | N15 | C4 | C3 | 180.0° | 180.0° |
| O17 | C14 | N15 | C9 | 179.9° | 180.0° |
| O17 | C14 | N15 | C4 | 179.7° | 179.7° |
| O17 | C14 | C9 | C10 | 0.3° | 0.0° |
| O17 | C14 | C9 | C2 | 180.0° | 180.0° |
| C14 | N15 | C4 | N5 | 180.0° | 179.7° |
| C14 | N15 | C4 | C3 | 0.3° | 0.3° |
| N15 | C14 | C9 | C10 | 179.8° | 180.0° |
| N15 | C14 | C9 | C2 | 0.1° | 0.1° |
| C14 | N15 | O16 | H9 | 0.0° | 0.0° |
| N15 | C4 | N5 | C6 | 179.9° | 180.0° |
| N15 | C4 | N5 | C3 | 179.7° | 179.9° |
| C4 | N15 | C14 | C9 | 0.2° | 0.3° |
| N15 | C4 | C3 | C2 | 0.1° | 0.1° |
| N15 | C4 | C3 | C8 | 179.9° | 180.0° |
| C4 | N15 | O16 | H9 | 179.7° | 179.7° |
| N5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C6 | N5 | C4 | C3 | 0.1° | 0.0° |
| N5 | C6 | C7 | C8 | 0.1° | 0.0° |
| N5 | C6 | C7 | H2 | 179.9° | 179.9° |
| C4 | N5 | C6 | C7 | 0.0° | 0.0° |
| N5 | C4 | C3 | C2 | 179.8° | 180.0° |
| N5 | C4 | C3 | C8 | 0.2° | 0.0° |
| C4 | N5 | C6 | H1 | 180.0° | 180.0° |
| C14 | C9 | C10 | C2 | 179.7° | 179.9° |
| C14 | C9 | C2 | C3 | 0.3° | 0.2° |
| C14 | C9 | C10 | O11 | 19.7° | 5.8° |
| C14 | C9 | C10 | O13 | 159.2° | 174.1° |
| C14 | C9 | C2 | N1 | 179.8° | 180.0° |
| C6 | C7 | C8 | C3 | 0.0° | 0.0° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C9 | 0.2° | 0.3° |
| C4 | C3 | C2 | C8 | 180.0° | 180.0° |
| C4 | C3 | C8 | C7 | 0.1° | 0.0° |
| C4 | C3 | C2 | N1 | 179.7° | 179.9° |
| C4 | C3 | C8 | H3 | 179.8° | 179.9° |
| C10 | C9 | C2 | C3 | 180.0° | 179.7° |
| C9 | C10 | O11 | O13 | 178.9° | 179.9° |
| C9 | C10 | O11 | C12 | 179.8° | 180.0° |
| C10 | C9 | C2 | N1 | 0.5° | 0.1° |
| C9 | C2 | C3 | N1 | 179.5° | 179.8° |
| C9 | C2 | C3 | C8 | 179.8° | 179.7° |
| C2 | C9 | C10 | O11 | 160.6° | 174.1° |
| C2 | C9 | C10 | O13 | 20.5° | 5.9° |
| C9 | C2 | N1 | H7 | 180.0° | 174.2° |
| C9 | C2 | N1 | H8 | 60.0° | 5.8° |
| C2 | C3 | C8 | C7 | 179.9° | 180.0° |
| C2 | C3 | C8 | H3 | 0.1° | 0.1° |
| C3 | C2 | N1 | H7 | 0.5° | 5.6° |
| C3 | C2 | N1 | H8 | 120.5° | 174.4° |
| C3 | C8 | C7 | H3 | 180.0° | 179.9° |
| C8 | C3 | C2 | N1 | 0.3° | 0.0° |
| C3 | C8 | C7 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | H1 | 179.9° | 180.0° |
| C10 | O11 | C12 | H4 | 180.0° | 60.0° |
| C10 | O11 | C12 | H5 | 60.0° | 60.0° |
| C10 | O11 | C12 | H6 | 60.0° | 180.0° |
| C12 | O11 | C10 | O13 | 1.3° | 0.0° |
| O11 | C12 | H4 | H5 | 120.0° | 120.0° |
| O11 | C12 | H4 | H6 | 120.0° | 120.0° |
| O11 | C12 | H5 | H6 | 120.0° | 120.0° |
| C2 | N1 | H7 | H8 | 120.0° | 180.0° |
| H1 | C6 | C7 | H2 | 0.1° | 0.0° |
| H2 | C7 | C8 | H3 | 0.0° | 0.1° |
| H4 | C12 | H5 | H6 | 120.0° | 120.0° |
