A1BPL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.41Å | |
| N | C7 | sing | 1.35Å | 1.36Å | |
| O1 | C7 | doub | 1.22Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C8 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O2 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.8° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.8° | 120.1° |
| O | C1 | C6 | 114.8° | 120.1° |
| C1 | C2 | C3 | 119.2° | 120.0° |
| C2 | C1 | C6 | 120.4° | 119.8° |
| C1 | C2 | H4 | 120.4° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.2° |
| C2 | C3 | H5 | 119.5° | 119.9° |
| C3 | C2 | H4 | 120.4° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.1° |
| C3 | C4 | H6 | 119.6° | 120.0° |
| C4 | C3 | H5 | 119.5° | 119.9° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | H6 | 119.6° | 119.9° |
| C4 | C5 | H7 | 120.2° | 120.0° |
| C5 | C6 | C1 | 119.2° | 119.8° |
| C5 | C6 | N | 122.8° | 120.1° |
| C6 | C5 | H7 | 120.3° | 120.0° |
| C1 | C6 | N | 118.0° | 120.1° |
| C6 | N | C7 | 123.5° | 120.0° |
| C6 | N | H8 | 118.2° | 120.0° |
| N | C7 | O1 | 121.4° | 120.0° |
| N | C7 | N1 | 116.5° | 120.0° |
| C7 | N | H8 | 118.3° | 120.0° |
| O1 | C7 | N1 | 122.1° | 120.0° |
| C7 | N1 | C8 | 124.4° | 120.7° |
| C7 | N1 | C13 | 118.1° | 120.6° |
| N1 | C8 | C9 | 111.8° | 108.8° |
| C8 | N1 | C13 | 117.3° | 118.7° |
| N1 | C8 | H9 | 108.9° | 109.6° |
| N1 | C8 | H10 | 108.9° | 109.6° |
| C8 | C9 | C10 | 110.9° | 109.3° |
| C9 | C8 | H9 | 108.9° | 109.6° |
| C9 | C8 | H10 | 108.9° | 109.6° |
| C8 | C9 | H11 | 109.1° | 109.5° |
| C8 | C9 | H12 | 109.1° | 109.4° |
| C9 | C10 | C11 | 110.2° | 109.6° |
| C9 | C10 | H13 | 109.3° | 109.4° |
| C9 | C10 | H14 | 109.3° | 109.4° |
| C10 | C9 | H11 | 109.1° | 109.6° |
| C10 | C9 | H12 | 109.1° | 109.5° |
| C10 | C11 | C12 | 112.7° | 109.5° |
| C10 | C11 | C13 | 110.0° | 109.3° |
| C11 | C10 | H13 | 109.3° | 109.5° |
| C11 | C10 | H14 | 109.3° | 109.5° |
| C10 | C11 | H | 107.6° | 109.5° |
| C11 | C12 | N2 | 116.2° | 120.0° |
| C11 | C12 | O2 | 121.2° | 120.0° |
| C12 | C11 | C13 | 111.0° | 109.5° |
| C12 | C11 | H | 107.8° | 109.5° |
| N2 | C12 | O2 | 122.6° | 120.0° |
| C12 | N2 | H16 | 120.0° | 120.0° |
| C12 | N2 | H15 | 120.0° | 120.0° |
| C11 | C13 | N1 | 109.5° | 108.7° |
| C11 | C13 | H17 | 109.4° | 109.5° |
| C11 | C13 | H18 | 109.5° | 109.6° |
| C13 | C11 | H | 107.6° | 109.5° |
| N1 | C13 | H17 | 109.4° | 109.6° |
| N1 | C13 | H18 | 109.5° | 109.7° |
| H9 | C8 | H10 | 109.4° | 109.7° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H17 | C13 | H18 | 109.5° | 109.7° |
| H16 | N2 | H15 | 120.0° | 120.0° |
| H11 | C9 | H12 | 109.5° | 109.6° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.4° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 1.4° | 0.1° |
| C | O | C1 | C6 | 178.1° | 179.8° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.1° |
| O | C | H1 | H3 | 120.0° | 120.1° |
| O | C1 | C2 | C6 | 176.6° | 179.8° |
| O | C1 | C2 | C3 | 176.4° | 179.9° |
| O | C1 | C6 | C5 | 177.1° | 179.7° |
| O | C1 | C6 | N | 0.2° | 0.2° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.1° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 3.6° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | N | 176.7° | 180.0° |
| C1 | C2 | C3 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.0° | 0.5° |
| C3 | C2 | C1 | C6 | 0.1° | 0.2° |
| C2 | C3 | C4 | H6 | 179.0° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.4° | 0.2° |
| C3 | C4 | C5 | H7 | 178.7° | 179.7° |
| C4 | C3 | C2 | H4 | 179.8° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.0° | 0.1° |
| C4 | C5 | C6 | N | 175.8° | 180.0° |
| C5 | C4 | C3 | H5 | 179.0° | 180.0° |
| C5 | C6 | C1 | N | 177.0° | 179.9° |
| C5 | C6 | N | C7 | 111.3° | 18.4° |
| C6 | C5 | C4 | H6 | 178.6° | 180.0° |
| C5 | C6 | N | H8 | 68.7° | 161.6° |
| C1 | C6 | N | C7 | 71.8° | 161.7° |
| C1 | C6 | C5 | H7 | 179.0° | 180.0° |
| C1 | C6 | N | H8 | 108.2° | 18.3° |
| C6 | C1 | C2 | H4 | 179.9° | 180.0° |
| C6 | N | C7 | H8 | 180.0° | 180.0° |
| C6 | N | C7 | O1 | 1.3° | 4.7° |
| C6 | N | C7 | N1 | 179.0° | 175.2° |
| N | C6 | C5 | H7 | 4.2° | 0.1° |
| N | C7 | O1 | N1 | 179.6° | 180.0° |
| N | C7 | N1 | C8 | 8.6° | 174.8° |
| N | C7 | N1 | C13 | 177.0° | 5.4° |
| O1 | C7 | N1 | C8 | 171.7° | 5.1° |
| O1 | C7 | N1 | C13 | 2.6° | 174.7° |
| O1 | C7 | N | H8 | 178.7° | 175.2° |
| C7 | N1 | C8 | C13 | 174.4° | 179.8° |
| C7 | N1 | C8 | C9 | 123.3° | 126.1° |
| C7 | N1 | C13 | C11 | 121.4° | 126.1° |
| C7 | N1 | C8 | H9 | 116.3° | 114.0° |
| C7 | N1 | C8 | H10 | 3.0° | 6.4° |
| C7 | N1 | C13 | H17 | 118.6° | 6.4° |
| C7 | N1 | C13 | H18 | 1.4° | 114.1° |
| N1 | C7 | N | H8 | 1.0° | 4.8° |
| N1 | C8 | C9 | H9 | 120.3° | 119.8° |
| N1 | C8 | C9 | H10 | 120.4° | 119.8° |
| N1 | C8 | C9 | C10 | 50.3° | 54.6° |
| C8 | N1 | C13 | C11 | 53.3° | 53.7° |
| N1 | C8 | H9 | H10 | 118.9° | 120.3° |
| C8 | N1 | C13 | H17 | 66.7° | 173.4° |
| C8 | N1 | C13 | H18 | 173.4° | 66.1° |
| N1 | C8 | C9 | H11 | 170.5° | 174.6° |
| N1 | C8 | C9 | H12 | 69.9° | 65.3° |
| C8 | C9 | C10 | H11 | 120.2° | 120.0° |
| C8 | C9 | C10 | H12 | 120.2° | 119.9° |
| C8 | C9 | C10 | C11 | 55.7° | 61.3° |
| C9 | C8 | N1 | C13 | 51.0° | 53.7° |
| C9 | C8 | H9 | H10 | 119.0° | 120.3° |
| C8 | C9 | C10 | H13 | 64.4° | 178.6° |
| C8 | C9 | C10 | H14 | 175.8° | 58.7° |
| C8 | C9 | H11 | H12 | 119.4° | 120.0° |
| C9 | C10 | C11 | H13 | 120.1° | 120.0° |
| C9 | C10 | C11 | H14 | 120.1° | 120.0° |
| C9 | C10 | C11 | C12 | 176.9° | 178.7° |
| C9 | C10 | C11 | C13 | 58.7° | 61.4° |
| C10 | C9 | C8 | H9 | 70.0° | 65.2° |
| C10 | C9 | C8 | H10 | 170.7° | 174.4° |
| C9 | C10 | H13 | H14 | 119.7° | 119.9° |
| C9 | C10 | C11 | H | 58.2° | 58.6° |
| C10 | C9 | H11 | H12 | 119.3° | 120.1° |
| C10 | C11 | C12 | C13 | 123.8° | 119.8° |
| C10 | C11 | C12 | H | 118.5° | 120.1° |
| C10 | C11 | C12 | N2 | 111.6° | 180.0° |
| C10 | C11 | C12 | O2 | 70.6° | 0.0° |
| C10 | C11 | C13 | H | 116.9° | 120.0° |
| C10 | C11 | C13 | N1 | 55.6° | 54.7° |
| C11 | C10 | H13 | H14 | 119.6° | 120.0° |
| C10 | C11 | C13 | H17 | 64.3° | 174.5° |
| C10 | C11 | C13 | H18 | 175.7° | 65.2° |
| C11 | C10 | C9 | H11 | 176.0° | 178.7° |
| C11 | C10 | C9 | H12 | 64.5° | 58.5° |
| C11 | C12 | N2 | O2 | 177.8° | 180.0° |
| C12 | C11 | C13 | H | 117.7° | 120.1° |
| C12 | C11 | C13 | N1 | 179.0° | 174.6° |
| C12 | C11 | C10 | H13 | 63.0° | 58.7° |
| C12 | C11 | C10 | H14 | 56.8° | 61.3° |
| C12 | C11 | C13 | H17 | 61.0° | 65.6° |
| C12 | C11 | C13 | H18 | 59.0° | 54.8° |
| C11 | C12 | N2 | H16 | 177.8° | 180.0° |
| C11 | C12 | N2 | H15 | 2.3° | 0.0° |
| N2 | C12 | C11 | C13 | 124.5° | 60.2° |
| C12 | N2 | H16 | H15 | 180.0° | 179.9° |
| N2 | C12 | C11 | H | 6.9° | 59.9° |
| O2 | C12 | C11 | C13 | 53.3° | 119.8° |
| O2 | C12 | N2 | H16 | 0.0° | 0.0° |
| O2 | C12 | N2 | H15 | 180.0° | 180.0° |
| O2 | C12 | C11 | H | 170.9° | 120.1° |
| C11 | C13 | N1 | H17 | 120.0° | 119.7° |
| C11 | C13 | N1 | H18 | 120.0° | 119.8° |
| C13 | C11 | C10 | H13 | 61.4° | 178.6° |
| C13 | C11 | C10 | H14 | 178.8° | 58.6° |
| C11 | C13 | H17 | H18 | 120.0° | 120.3° |
| C13 | N1 | C8 | H9 | 69.3° | 66.2° |
| C13 | N1 | C8 | H10 | 171.4° | 173.4° |
| N1 | C13 | H17 | H18 | 120.0° | 120.4° |
| N1 | C13 | C11 | H | 61.2° | 65.3° |
| H6 | C4 | C5 | H7 | 1.4° | 0.0° |
| H6 | C4 | C3 | H5 | 1.0° | 0.3° |
| H9 | C8 | C9 | H11 | 50.2° | 54.8° |
| H9 | C8 | C9 | H12 | 169.8° | 174.9° |
| H10 | C8 | C9 | H11 | 69.1° | 65.6° |
| H10 | C8 | C9 | H12 | 50.5° | 54.5° |
| H13 | C10 | C11 | H | 178.3° | 61.4° |
| H13 | C10 | C9 | H11 | 55.9° | 58.6° |
| H13 | C10 | C9 | H12 | 175.4° | 61.5° |
| H14 | C10 | C11 | H | 61.9° | 178.6° |
| H14 | C10 | C9 | H11 | 63.9° | 61.2° |
| H14 | C10 | C9 | H12 | 55.7° | 178.6° |
| H17 | C13 | C11 | H | 178.8° | 54.5° |
| H18 | C13 | C11 | H | 58.8° | 174.9° |
| H2 | C | H1 | H3 | 119.9° | 119.9° |
| H5 | C3 | C2 | H4 | 0.2° | 0.3° |
