A1ALB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N7 | C5 | sing | 1.40Å | 1.37Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.48Å | 1.47Å | |
| C8 | N9 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | O12 | sing | 1.35Å | 1.38Å | Aromatic |
| N9 | C10 | sing | 1.36Å | 1.38Å | Aromatic |
| O12 | C11 | sing | 1.35Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.38Å | Aromatic |
| C10 | N16 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| N16 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C6 | C5 | 120.3° | 120.2° |
| C6 | C1 | C2 | 120.3° | 120.2° |
| C1 | C6 | H2 | 119.8° | 119.9° |
| C6 | C1 | H5 | 119.9° | 119.9° |
| C6 | C5 | N7 | 120.6° | 120.0° |
| C6 | C5 | C4 | 119.0° | 120.0° |
| C5 | C6 | H2 | 119.8° | 119.9° |
| N7 | C5 | C4 | 120.5° | 120.0° |
| C5 | N7 | H7 | 109.5° | 119.9° |
| C5 | N7 | H8 | 109.5° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C2 | C1 | H5 | 119.9° | 119.9° |
| C1 | C2 | H6 | 119.8° | 120.0° |
| C5 | C4 | C3 | 120.7° | 119.8° |
| C5 | C4 | H1 | 119.7° | 120.1° |
| C2 | C3 | C4 | 119.4° | 119.7° |
| C2 | C3 | C8 | 120.1° | 120.1° |
| C3 | C2 | H6 | 119.8° | 119.9° |
| C4 | C3 | C8 | 120.4° | 120.1° |
| C3 | C4 | H1 | 119.6° | 120.1° |
| C3 | C8 | N9 | 125.8° | 125.0° |
| C3 | C8 | O12 | 119.1° | 125.0° |
| N9 | C8 | O12 | 115.0° | 110.0° |
| C8 | N9 | C10 | 104.3° | 108.9° |
| C8 | O12 | C11 | 103.1° | 108.1° |
| N9 | C10 | C11 | 109.1° | 106.5° |
| N9 | C10 | N16 | 127.5° | 133.4° |
| O12 | C11 | C10 | 108.5° | 106.6° |
| O12 | C11 | C13 | 130.7° | 134.1° |
| C11 | C10 | N16 | 123.3° | 120.1° |
| C10 | C11 | C13 | 120.8° | 119.3° |
| C10 | N16 | C15 | 115.8° | 121.5° |
| C11 | C13 | C14 | 116.6° | 118.3° |
| C11 | C13 | H3 | 121.7° | 120.9° |
| N16 | C15 | C14 | 124.1° | 121.3° |
| N16 | C15 | H4 | 118.0° | 119.3° |
| C13 | C14 | C15 | 119.4° | 119.5° |
| C14 | C13 | H3 | 121.7° | 120.9° |
| C13 | C14 | H9 | 120.3° | 120.2° |
| C14 | C15 | H4 | 118.0° | 119.4° |
| C15 | C14 | H9 | 120.3° | 120.3° |
| H7 | N7 | H8 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | N7 | 179.6° | 180.0° |
| C6 | C1 | C2 | H5 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H6 | 179.9° | 180.0° |
| C6 | C5 | N7 | C4 | 179.6° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C5 | C6 | C1 | H5 | 180.0° | 180.0° |
| C6 | C5 | N7 | H7 | 180.0° | 180.0° |
| C6 | C5 | N7 | H8 | 60.0° | 0.0° |
| N7 | C5 | C4 | C3 | 179.5° | 180.0° |
| N7 | C5 | C4 | H1 | 0.5° | 0.3° |
| N7 | C5 | C6 | H2 | 0.4° | 0.0° |
| C5 | N7 | H7 | H8 | 120.0° | 180.0° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | C8 | 176.5° | 179.7° |
| C2 | C1 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C8 | 176.4° | 179.7° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | N7 | H7 | 0.4° | 0.1° |
| C4 | C5 | N7 | H8 | 120.4° | 180.0° |
| C2 | C3 | C4 | C8 | 176.6° | 179.7° |
| C2 | C3 | C8 | N9 | 17.1° | 179.8° |
| C2 | C3 | C8 | O12 | 161.2° | 0.6° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H5 | 179.9° | 180.0° |
| C4 | C3 | C8 | N9 | 159.5° | 0.1° |
| C4 | C3 | C8 | O12 | 22.2° | 179.7° |
| C4 | C3 | C2 | H6 | 179.8° | 180.0° |
| C3 | C8 | N9 | O12 | 178.3° | 179.7° |
| C3 | C8 | N9 | C10 | 178.3° | 179.7° |
| C3 | C8 | O12 | C11 | 178.3° | 179.7° |
| C8 | C3 | C4 | H1 | 3.6° | 0.1° |
| C8 | C3 | C2 | H6 | 3.5° | 0.4° |
| N9 | C8 | O12 | C11 | 0.1° | 0.0° |
| C8 | N9 | C10 | C11 | 0.1° | 0.0° |
| C8 | N9 | C10 | N16 | 180.0° | 180.0° |
| O12 | C8 | N9 | C10 | 0.0° | 0.0° |
| C8 | O12 | C11 | C10 | 0.2° | 0.0° |
| C8 | O12 | C11 | C13 | 179.6° | 179.9° |
| N9 | C10 | C11 | O12 | 0.2° | 0.0° |
| N9 | C10 | C11 | N16 | 179.9° | 180.0° |
| N9 | C10 | C11 | C13 | 179.6° | 179.9° |
| N9 | C10 | N16 | C15 | 179.7° | 180.0° |
| O12 | C11 | C10 | C13 | 179.8° | 180.0° |
| O12 | C11 | C10 | N16 | 179.9° | 180.0° |
| O12 | C11 | C13 | C14 | 179.9° | 180.0° |
| O12 | C11 | C13 | H3 | 0.1° | 0.1° |
| C11 | C10 | N16 | C15 | 0.2° | 0.0° |
| C10 | C11 | C13 | C14 | 0.2° | 0.0° |
| C10 | C11 | C13 | H3 | 179.8° | 180.0° |
| N16 | C10 | C11 | C13 | 0.3° | 0.1° |
| C10 | N16 | C15 | C14 | 0.0° | 0.0° |
| C10 | N16 | C15 | H4 | 180.0° | 179.9° |
| C11 | C13 | C14 | H3 | 180.0° | 180.0° |
| C11 | C13 | C14 | C15 | 0.1° | 0.0° |
| C11 | C13 | C14 | H9 | 179.9° | 180.0° |
| N16 | C15 | C14 | C13 | 0.2° | 0.0° |
| N16 | C15 | C14 | H4 | 180.0° | 179.9° |
| N16 | C15 | C14 | H9 | 179.8° | 180.0° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | H4 | 179.8° | 180.0° |
| C15 | C14 | C13 | H3 | 179.9° | 179.9° |
| H2 | C6 | C1 | H5 | 0.0° | 0.1° |
| H3 | C13 | C14 | H9 | 0.0° | 0.0° |
| H4 | C15 | C14 | H9 | 0.2° | 0.1° |
| H5 | C1 | C2 | H6 | 0.1° | 0.0° |
