A1BPS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.42Å | |
| N | C6 | sing | 1.35Å | 1.36Å | |
| O1 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N2 | C11 | sing | 1.35Å | 1.32Å | |
| C11 | O2 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N1 | C12 | sing | 1.47Å | 1.47Å | |
| C13 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.6° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H1 | 109.4° | 109.5° |
| O | C1 | C2 | 118.4° | 120.0° |
| O | C1 | C13 | 120.9° | 120.0° |
| C1 | C2 | C3 | 119.4° | 120.1° |
| C2 | C1 | C13 | 120.8° | 119.9° |
| C1 | C2 | H4 | 120.3° | 119.9° |
| C2 | C3 | C4 | 120.4° | 120.2° |
| C2 | C3 | H5 | 119.8° | 119.9° |
| C3 | C2 | H4 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H6 | 120.0° | 120.0° |
| C4 | C3 | H5 | 119.8° | 119.9° |
| C4 | C5 | N | 126.4° | 120.0° |
| C4 | C5 | C13 | 119.9° | 119.9° |
| C5 | C4 | H6 | 120.0° | 120.0° |
| C5 | N | C6 | 122.1° | 120.0° |
| N | C5 | C13 | 113.7° | 120.0° |
| C5 | N | H7 | 118.9° | 120.0° |
| N | C6 | O1 | 121.4° | 120.0° |
| N | C6 | N1 | 116.4° | 120.0° |
| C6 | N | H7 | 118.9° | 120.0° |
| O1 | C6 | N1 | 121.6° | 120.0° |
| C6 | N1 | C7 | 127.4° | 120.7° |
| C6 | N1 | C12 | 117.7° | 120.6° |
| N1 | C7 | C8 | 111.3° | 108.8° |
| C7 | N1 | C12 | 114.0° | 118.7° |
| N1 | C7 | H9 | 109.0° | 109.6° |
| N1 | C7 | H8 | 109.0° | 109.6° |
| C7 | C8 | C9 | 111.4° | 109.3° |
| C8 | C7 | H9 | 109.0° | 109.6° |
| C8 | C7 | H8 | 109.0° | 109.6° |
| C7 | C8 | H10 | 109.0° | 109.5° |
| C7 | C8 | H11 | 109.0° | 109.5° |
| C8 | C9 | C10 | 112.0° | 109.5° |
| C9 | C8 | H10 | 108.9° | 109.5° |
| C9 | C8 | H11 | 109.0° | 109.6° |
| C8 | C9 | H12 | 108.8° | 109.5° |
| C8 | C9 | H13 | 108.8° | 109.4° |
| C9 | C10 | C11 | 111.7° | 109.5° |
| C9 | C10 | C12 | 109.7° | 109.3° |
| C9 | C10 | H | 108.9° | 109.5° |
| C10 | C9 | H12 | 108.8° | 109.5° |
| C10 | C9 | H13 | 108.8° | 109.4° |
| C10 | C11 | N2 | 115.8° | 120.0° |
| C10 | C11 | O2 | 121.1° | 120.0° |
| C11 | C10 | C12 | 108.3° | 109.5° |
| C11 | C10 | H | 109.2° | 109.5° |
| N2 | C11 | O2 | 123.1° | 120.0° |
| C11 | N2 | H15 | 120.0° | 120.0° |
| C11 | N2 | H14 | 120.0° | 120.0° |
| C10 | C12 | N1 | 109.9° | 108.8° |
| C12 | C10 | H | 109.0° | 109.5° |
| C10 | C12 | H16 | 109.3° | 109.6° |
| C10 | C12 | H17 | 109.3° | 109.6° |
| N1 | C12 | H16 | 109.4° | 109.6° |
| N1 | C12 | H17 | 109.4° | 109.6° |
| C5 | C13 | C1 | 119.6° | 119.9° |
| C5 | C13 | H18 | 120.2° | 120.1° |
| C1 | C13 | H18 | 120.2° | 120.0° |
| H9 | C7 | H8 | 109.5° | 109.7° |
| H10 | C8 | H11 | 109.5° | 109.6° |
| H15 | N2 | H14 | 120.0° | 120.0° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.7° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 165.8° | 0.1° |
| C | O | C1 | C13 | 12.7° | 179.1° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H3 | H1 | 120.0° | 120.0° |
| O | C1 | C2 | C13 | 178.5° | 179.1° |
| O | C1 | C2 | C3 | 176.1° | 180.0° |
| O | C1 | C13 | C5 | 177.0° | 179.7° |
| O | C1 | C13 | H18 | 3.0° | 0.4° |
| O | C1 | C2 | H4 | 3.9° | 0.6° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 179.9° |
| C1 | C2 | C3 | H4 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 1.2° | 0.6° |
| C2 | C1 | C13 | C5 | 1.5° | 0.6° |
| C2 | C1 | C13 | H18 | 178.5° | 179.4° |
| C1 | C2 | C3 | H5 | 178.8° | 179.4° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C3 | C2 | C1 | C13 | 2.4° | 0.9° |
| C2 | C3 | C4 | H6 | 179.1° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | N | 177.3° | 179.8° |
| C3 | C4 | C5 | C13 | 1.9° | 0.3° |
| C4 | C3 | C2 | H4 | 178.8° | 180.0° |
| C4 | C5 | N | C13 | 179.2° | 179.9° |
| C4 | C5 | N | C6 | 124.9° | 33.3° |
| C4 | C5 | C13 | C1 | 0.7° | 0.0° |
| C4 | C5 | C13 | H18 | 179.3° | 180.0° |
| C4 | C5 | N | H7 | 55.1° | 146.8° |
| C5 | C4 | C3 | H5 | 179.1° | 180.0° |
| C5 | N | C6 | H7 | 180.0° | 180.0° |
| C5 | N | C6 | O1 | 14.2° | 5.3° |
| C5 | N | C6 | N1 | 174.2° | 174.7° |
| N | C5 | C13 | C1 | 178.6° | 179.9° |
| N | C5 | C4 | H6 | 2.6° | 0.0° |
| N | C5 | C13 | H18 | 1.4° | 0.0° |
| N | C6 | O1 | N1 | 171.2° | 180.0° |
| N | C6 | N1 | C7 | 14.5° | 174.8° |
| N | C6 | N1 | C12 | 177.0° | 5.6° |
| C6 | N | C5 | C13 | 54.3° | 146.8° |
| O1 | C6 | N1 | C7 | 173.9° | 5.2° |
| O1 | C6 | N1 | C12 | 5.4° | 174.4° |
| O1 | C6 | N | H7 | 165.8° | 174.7° |
| C6 | N1 | C7 | C12 | 168.9° | 179.7° |
| C6 | N1 | C7 | C8 | 112.3° | 126.1° |
| C6 | N1 | C12 | C10 | 110.4° | 126.1° |
| C6 | N1 | C7 | H9 | 127.4° | 114.1° |
| C6 | N1 | C7 | H8 | 7.9° | 6.3° |
| C6 | N1 | C12 | H16 | 129.6° | 6.3° |
| C6 | N1 | C12 | H17 | 9.7° | 114.1° |
| N1 | C6 | N | H7 | 5.8° | 5.4° |
| N1 | C7 | C8 | H9 | 120.3° | 119.8° |
| N1 | C7 | C8 | H8 | 120.3° | 119.8° |
| N1 | C7 | C8 | C9 | 50.8° | 54.6° |
| C7 | N1 | C12 | C10 | 59.7° | 53.6° |
| N1 | C7 | H9 | H8 | 119.1° | 120.3° |
| N1 | C7 | C8 | H10 | 171.1° | 174.5° |
| N1 | C7 | C8 | H11 | 69.5° | 65.3° |
| C7 | N1 | C12 | H16 | 60.4° | 173.4° |
| C7 | N1 | C12 | H17 | 179.7° | 66.2° |
| C7 | C8 | C9 | H10 | 120.3° | 119.9° |
| C7 | C8 | C9 | H11 | 120.3° | 119.9° |
| C7 | C8 | C9 | C10 | 51.0° | 61.4° |
| C8 | C7 | N1 | C12 | 56.5° | 53.6° |
| C8 | C7 | H9 | H8 | 119.2° | 120.4° |
| C7 | C8 | H10 | H11 | 119.1° | 120.1° |
| C7 | C8 | C9 | H12 | 69.4° | 58.7° |
| C7 | C8 | C9 | H13 | 171.4° | 178.6° |
| C8 | C9 | C10 | H12 | 120.4° | 120.1° |
| C8 | C9 | C10 | H13 | 120.4° | 120.0° |
| C8 | C9 | C10 | C11 | 173.9° | 178.7° |
| C8 | C9 | C10 | C12 | 53.9° | 61.4° |
| C9 | C8 | C7 | H9 | 69.5° | 65.1° |
| C9 | C8 | C7 | H8 | 171.1° | 174.4° |
| C9 | C8 | H10 | H11 | 119.1° | 120.2° |
| C8 | C9 | C10 | H | 65.4° | 58.6° |
| C8 | C9 | H12 | H13 | 118.8° | 120.0° |
| C9 | C10 | C11 | C12 | 120.9° | 119.8° |
| C9 | C10 | C11 | H | 120.5° | 120.1° |
| C9 | C10 | C11 | N2 | 116.1° | 180.0° |
| C9 | C10 | C11 | O2 | 64.1° | 0.1° |
| C9 | C10 | C12 | H | 119.2° | 120.0° |
| C9 | C10 | C12 | N1 | 56.9° | 54.6° |
| C10 | C9 | C8 | H10 | 171.3° | 178.7° |
| C10 | C9 | C8 | H11 | 69.3° | 58.5° |
| C10 | C9 | H12 | H13 | 118.9° | 119.9° |
| C9 | C10 | C12 | H16 | 63.2° | 174.4° |
| C9 | C10 | C12 | H17 | 176.9° | 65.1° |
| C10 | C11 | N2 | O2 | 179.8° | 179.9° |
| C11 | C10 | C12 | H | 118.7° | 120.1° |
| C11 | C10 | C12 | N1 | 179.0° | 174.6° |
| C10 | C11 | N2 | H15 | 179.8° | 0.1° |
| C10 | C11 | N2 | H14 | 0.2° | 180.0° |
| C11 | C10 | C9 | H12 | 53.6° | 61.3° |
| C11 | C10 | C9 | H13 | 65.7° | 58.7° |
| C11 | C10 | C12 | H16 | 58.9° | 65.6° |
| C11 | C10 | C12 | H17 | 61.0° | 54.8° |
| N2 | C11 | C10 | C12 | 123.0° | 60.1° |
| N2 | C11 | C10 | H | 4.4° | 60.0° |
| C11 | N2 | H15 | H14 | 180.0° | 179.9° |
| O2 | C11 | C10 | C12 | 56.8° | 120.0° |
| O2 | C11 | C10 | H | 175.4° | 119.9° |
| O2 | C11 | N2 | H15 | 0.0° | 180.0° |
| O2 | C11 | N2 | H14 | 180.0° | 0.1° |
| C10 | C12 | N1 | H16 | 120.0° | 119.8° |
| C10 | C12 | N1 | H17 | 120.0° | 119.8° |
| C12 | C10 | C9 | H12 | 66.5° | 58.7° |
| C12 | C10 | C9 | H13 | 174.3° | 178.6° |
| C10 | C12 | H16 | H17 | 119.8° | 120.4° |
| C12 | N1 | C7 | H9 | 63.8° | 66.2° |
| C12 | N1 | C7 | H8 | 176.8° | 173.4° |
| N1 | C12 | C10 | H | 62.4° | 65.3° |
| N1 | C12 | H16 | H17 | 119.8° | 120.3° |
| C5 | C13 | C1 | H18 | 180.0° | 180.0° |
| C13 | C5 | C4 | H6 | 178.2° | 180.0° |
| C13 | C5 | N | H7 | 125.6° | 33.2° |
| C13 | C1 | C2 | H4 | 177.6° | 179.7° |
| H6 | C4 | C3 | H5 | 0.9° | 0.2° |
| H9 | C7 | C8 | H10 | 50.8° | 54.8° |
| H9 | C7 | C8 | H11 | 170.3° | 174.9° |
| H8 | C7 | C8 | H10 | 68.7° | 65.7° |
| H8 | C7 | C8 | H11 | 50.8° | 54.5° |
| H10 | C8 | C9 | H12 | 50.9° | 61.2° |
| H10 | C8 | C9 | H13 | 68.3° | 58.7° |
| H11 | C8 | C9 | H12 | 170.3° | 178.6° |
| H11 | C8 | C9 | H13 | 51.1° | 61.4° |
| H | C10 | C9 | H12 | 174.2° | 178.7° |
| H | C10 | C9 | H13 | 55.0° | 61.4° |
| H | C10 | C12 | H16 | 177.6° | 54.5° |
| H | C10 | C12 | H17 | 57.7° | 174.9° |
| H5 | C3 | C2 | H4 | 1.2° | 0.0° |
| H2 | C | H3 | H1 | 120.0° | 120.1° |
