A1MBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | B1 | sing | 1.42Å | 1.38Å | |
| O3 | C9 | doub | 1.22Å | 1.26Å | |
| O1 | B1 | sing | 1.42Å | 1.39Å | |
| O1 | C4 | sing | 1.36Å | 1.38Å | |
| B1 | C1 | sing | 1.58Å | 1.61Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| C9 | O2 | sing | 1.35Å | 1.28Å | |
| C9 | C5 | sing | 1.47Å | 1.51Å | |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C10 | sing | 1.35Å | 1.34Å | |
| O4 | C10 | doub | 1.21Å | 1.23Å | |
| C3 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | B1 | O1 | 117.5° | 121.8° |
| O5 | B1 | C1 | 118.4° | 121.8° |
| B1 | O5 | H14 | 109.5° | 114.0° |
| O3 | C9 | O2 | 124.3° | 120.0° |
| O3 | C9 | C5 | 114.4° | 120.0° |
| B1 | O1 | C4 | 110.4° | 114.9° |
| O1 | B1 | C1 | 123.1° | 116.4° |
| O1 | C4 | C5 | 113.9° | 116.7° |
| O1 | C4 | C3 | 122.3° | 123.9° |
| B1 | C1 | C2 | 110.1° | 106.8° |
| B1 | C1 | N1 | 111.0° | 110.0° |
| B1 | C1 | H5 | 110.3° | 110.0° |
| C2 | C1 | N1 | 101.1° | 110.0° |
| C1 | C2 | C3 | 107.6° | 110.4° |
| C2 | C1 | H5 | 111.5° | 110.0° |
| C1 | C2 | H6 | 109.9° | 109.3° |
| C1 | C2 | H7 | 109.9° | 109.3° |
| C1 | N1 | C10 | 115.9° | 120.0° |
| C1 | N1 | H1 | 122.1° | 120.0° |
| N1 | C1 | H5 | 112.5° | 110.0° |
| O2 | C9 | C5 | 120.9° | 120.0° |
| C9 | O2 | H8 | 109.5° | 117.0° |
| C9 | C5 | C4 | 120.3° | 119.8° |
| C9 | C5 | C6 | 121.3° | 119.9° |
| C5 | C4 | C3 | 120.9° | 119.4° |
| C4 | C5 | C6 | 117.8° | 120.3° |
| C4 | C3 | C2 | 119.7° | 123.4° |
| C4 | C3 | C8 | 119.0° | 119.6° |
| C2 | C3 | C8 | 120.8° | 117.0° |
| C3 | C2 | H6 | 109.9° | 109.3° |
| C3 | C2 | H7 | 109.9° | 109.3° |
| C5 | C6 | C7 | 121.2° | 119.6° |
| C5 | C6 | H2 | 119.4° | 120.2° |
| N1 | C10 | O4 | 121.4° | 120.0° |
| N1 | C10 | C11 | 116.5° | 120.0° |
| C10 | N1 | H1 | 122.0° | 120.0° |
| O4 | C10 | C11 | 122.0° | 120.0° |
| C3 | C8 | C7 | 120.4° | 121.1° |
| C3 | C8 | H4 | 119.8° | 119.5° |
| C10 | C11 | C12 | 112.3° | 109.5° |
| C10 | C11 | H9 | 108.8° | 109.5° |
| C10 | C11 | H10 | 108.8° | 109.5° |
| C6 | C7 | C8 | 119.4° | 120.0° |
| C7 | C6 | H2 | 119.4° | 120.2° |
| C6 | C7 | H3 | 120.3° | 120.0° |
| C8 | C7 | H3 | 120.3° | 120.0° |
| C7 | C8 | H4 | 119.8° | 119.4° |
| C12 | C11 | H9 | 108.8° | 109.5° |
| C12 | C11 | H10 | 108.7° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.1° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H11 | C12 | H13 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | B1 | O1 | C1 | 168.2° | 180.0° |
| O5 | B1 | O1 | C4 | 129.3° | 139.7° |
| O5 | B1 | C1 | C2 | 163.2° | 122.9° |
| O5 | B1 | C1 | N1 | 52.1° | 3.5° |
| O5 | B1 | C1 | H5 | 73.3° | 117.8° |
| O3 | C9 | O2 | C5 | 172.3° | 179.9° |
| O3 | C9 | C5 | C4 | 42.0° | 0.0° |
| O3 | C9 | C5 | C6 | 128.3° | 179.9° |
| O3 | C9 | O2 | H8 | 0.0° | 0.0° |
| O1 | B1 | C1 | C2 | 4.9° | 57.2° |
| O1 | B1 | C1 | N1 | 116.0° | 176.5° |
| B1 | O1 | C4 | C5 | 131.9° | 169.4° |
| B1 | O1 | C4 | C3 | 28.8° | 11.5° |
| O1 | B1 | C1 | H5 | 118.6° | 62.2° |
| O1 | B1 | O5 | H14 | 0.0° | 0.0° |
| C4 | O1 | B1 | C1 | 38.9° | 40.3° |
| O1 | C4 | C5 | C9 | 15.1° | 1.4° |
| O1 | C4 | C5 | C3 | 161.0° | 179.1° |
| O1 | C4 | C3 | C2 | 16.2° | 2.0° |
| O1 | C4 | C5 | C6 | 174.3° | 178.7° |
| O1 | C4 | C3 | C8 | 171.7° | 178.4° |
| B1 | C1 | C2 | N1 | 117.4° | 119.3° |
| B1 | C1 | C2 | H5 | 122.8° | 119.3° |
| B1 | C1 | N1 | H5 | 124.2° | 121.3° |
| B1 | C1 | C2 | C3 | 36.2° | 43.3° |
| B1 | C1 | N1 | C10 | 171.7° | 105.0° |
| B1 | C1 | N1 | H1 | 8.3° | 75.2° |
| B1 | C1 | C2 | H6 | 83.5° | 163.6° |
| B1 | C1 | C2 | H7 | 155.9° | 77.0° |
| C1 | B1 | O5 | H14 | 168.7° | 180.0° |
| C2 | C1 | N1 | H5 | 119.1° | 121.3° |
| C1 | C2 | C3 | C4 | 49.8° | 20.7° |
| C1 | C2 | C3 | H6 | 119.7° | 120.3° |
| C1 | C2 | C3 | H7 | 119.7° | 120.3° |
| C2 | C1 | N1 | C10 | 71.5° | 137.6° |
| C1 | C2 | C3 | C8 | 138.2° | 159.7° |
| C2 | C1 | N1 | H1 | 108.4° | 42.1° |
| C1 | C2 | H6 | H7 | 120.9° | 119.5° |
| N1 | C1 | C2 | C3 | 81.2° | 162.6° |
| C1 | N1 | C10 | H1 | 180.0° | 179.7° |
| C1 | N1 | C10 | O4 | 6.1° | 0.3° |
| C1 | N1 | C10 | C11 | 170.3° | 179.7° |
| N1 | C1 | C2 | H6 | 159.1° | 77.1° |
| N1 | C1 | C2 | H7 | 38.5° | 42.3° |
| O2 | C9 | C5 | C4 | 145.0° | 180.0° |
| O2 | C9 | C5 | C6 | 44.7° | 0.0° |
| C9 | C5 | C4 | C6 | 170.6° | 179.9° |
| C9 | C5 | C4 | C3 | 176.1° | 179.5° |
| C9 | C5 | C6 | C7 | 178.2° | 180.0° |
| C9 | C5 | C6 | H2 | 1.8° | 0.1° |
| C5 | C9 | O2 | H8 | 172.3° | 180.0° |
| C5 | C4 | C3 | C2 | 175.6° | 179.0° |
| C5 | C4 | C3 | C8 | 12.3° | 0.7° |
| C4 | C5 | C6 | C7 | 7.7° | 0.1° |
| C4 | C5 | C6 | H2 | 172.3° | 180.0° |
| C4 | C3 | C2 | C8 | 172.0° | 179.6° |
| C3 | C4 | C5 | C6 | 13.3° | 0.4° |
| C4 | C3 | C8 | C7 | 5.4° | 0.4° |
| C4 | C3 | C8 | H4 | 174.6° | 179.5° |
| C4 | C3 | C2 | H6 | 69.9° | 141.0° |
| C4 | C3 | C2 | H7 | 169.5° | 99.6° |
| C2 | C3 | C8 | C7 | 177.5° | 179.2° |
| C2 | C3 | C8 | H4 | 2.5° | 0.9° |
| C3 | C2 | C1 | H5 | 159.0° | 76.0° |
| C3 | C2 | H6 | H7 | 120.9° | 119.5° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.2° | 0.4° |
| C5 | C6 | C7 | H3 | 178.8° | 179.8° |
| N1 | C10 | O4 | C11 | 176.2° | 180.0° |
| N1 | C10 | C11 | C12 | 157.2° | 180.0° |
| C10 | N1 | C1 | H5 | 47.5° | 16.3° |
| N1 | C10 | C11 | H9 | 82.4° | 60.0° |
| N1 | C10 | C11 | H10 | 36.8° | 60.0° |
| O4 | C10 | C11 | C12 | 26.5° | 0.0° |
| O4 | C10 | N1 | H1 | 173.9° | 180.0° |
| O4 | C10 | C11 | H9 | 93.9° | 120.1° |
| O4 | C10 | C11 | H10 | 146.9° | 120.0° |
| C3 | C8 | C7 | C6 | 0.0° | 0.1° |
| C3 | C8 | C7 | H4 | 180.0° | 179.9° |
| C3 | C8 | C7 | H3 | 180.0° | 179.9° |
| C8 | C3 | C2 | H6 | 102.1° | 39.4° |
| C8 | C3 | C2 | H7 | 18.5° | 80.0° |
| C10 | C11 | C12 | H9 | 120.4° | 120.0° |
| C10 | C11 | C12 | H10 | 120.4° | 120.0° |
| C11 | C10 | N1 | H1 | 9.7° | 0.0° |
| C10 | C11 | H9 | H10 | 118.7° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 60.0° |
| C10 | C11 | C12 | H12 | 60.0° | 60.0° |
| C10 | C11 | C12 | H13 | 60.0° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | H2 | 178.8° | 179.8° |
| C12 | C11 | H9 | H10 | 118.7° | 120.0° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| H1 | N1 | C1 | H5 | 132.5° | 163.5° |
| H2 | C6 | C7 | H3 | 1.2° | 0.1° |
| H3 | C7 | C8 | H4 | 0.0° | 0.2° |
| H5 | C1 | C2 | H6 | 39.3° | 44.3° |
| H5 | C1 | C2 | H7 | 81.3° | 163.6° |
| H9 | C11 | C12 | H11 | 59.6° | 180.0° |
| H9 | C11 | C12 | H12 | 179.6° | 60.0° |
| H9 | C11 | C12 | H13 | 60.4° | 60.0° |
| H10 | C11 | C12 | H11 | 59.6° | 60.0° |
| H10 | C11 | C12 | H12 | 60.4° | 180.0° |
| H10 | C11 | C12 | H13 | 179.6° | 60.0° |
| H11 | C12 | H12 | H13 | 120.0° | 119.9° |
