5AB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B1 | C6 | sing | 1.60Å | 1.54Å | |
| B1 | O4 | sing | 1.37Å | 1.44Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C9 | sing | 1.53Å | 1.53Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | H1N1 | sing | 1.01Å | 1.00Å | |
| N1 | H2N1 | sing | 1.01Å | 1.00Å | |
| C2 | O1 | sing | 1.34Å | 1.30Å | |
| O2 | B1 | sing | 1.37Å | 1.46Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| O3 | B1 | sing | 1.37Å | 1.47Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H25 | sing | 1.09Å | 1.10Å | |
| O5 | C2 | doub | 1.21Å | 1.29Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H39 | sing | 1.09Å | 1.10Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | B1 | O4 | 112.9° | 109.5° |
| C6 | B1 | O2 | 110.2° | 109.4° |
| C6 | B1 | O3 | 110.3° | 109.5° |
| B1 | C6 | C5 | 121.3° | 109.5° |
| B1 | C6 | H16 | 105.7° | 109.4° |
| B1 | C6 | H26 | 105.7° | 109.4° |
| O4 | B1 | O2 | 107.2° | 109.5° |
| O4 | B1 | O3 | 106.2° | 109.5° |
| B1 | O4 | HO4 | 109.5° | 114.0° |
| C2 | C1 | C3 | 111.5° | 109.5° |
| C2 | C1 | C9 | 108.8° | 109.5° |
| C2 | C1 | N1 | 115.3° | 109.5° |
| C1 | C2 | O1 | 120.1° | 120.0° |
| C1 | C2 | O5 | 125.3° | 120.0° |
| C3 | C1 | C9 | 105.6° | 109.5° |
| C3 | C1 | N1 | 108.0° | 109.5° |
| C1 | C3 | H13 | 105.9° | 109.5° |
| C1 | C3 | H23 | 105.9° | 109.5° |
| C1 | C3 | C4 | 120.6° | 109.4° |
| C9 | C1 | N1 | 107.1° | 109.5° |
| C1 | C9 | H19 | 109.5° | 109.4° |
| C1 | C9 | H29 | 109.4° | 109.5° |
| C1 | C9 | H39 | 109.4° | 109.4° |
| C1 | N1 | H1N1 | 109.5° | 111.0° |
| C1 | N1 | H2N1 | 109.5° | 111.0° |
| H1N1 | N1 | H2N1 | 109.5° | 111.1° |
| O1 | C2 | O5 | 114.7° | 120.0° |
| C2 | O1 | H17 | 109.5° | 117.0° |
| B1 | O2 | HO2 | 109.5° | 113.9° |
| O2 | B1 | O3 | 110.0° | 109.5° |
| H13 | C3 | H23 | 112.8° | 109.4° |
| H13 | C3 | C4 | 105.9° | 109.5° |
| H23 | C3 | C4 | 105.9° | 109.4° |
| B1 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.2° | 109.5° |
| C3 | C4 | H14 | 106.4° | 109.5° |
| C3 | C4 | H24 | 106.3° | 109.5° |
| C5 | C4 | H14 | 106.3° | 109.4° |
| C5 | C4 | H24 | 106.3° | 109.4° |
| C4 | C5 | H15 | 107.8° | 109.5° |
| C4 | C5 | H25 | 107.7° | 109.5° |
| C4 | C5 | C6 | 114.8° | 109.5° |
| H14 | C4 | H24 | 112.4° | 109.5° |
| H15 | C5 | H25 | 111.2° | 109.5° |
| H15 | C5 | C6 | 107.7° | 109.5° |
| H25 | C5 | C6 | 107.7° | 109.5° |
| C5 | C6 | H16 | 105.7° | 109.5° |
| C5 | C6 | H26 | 105.7° | 109.5° |
| H16 | C6 | H26 | 113.0° | 109.5° |
| H19 | C9 | H29 | 109.5° | 109.5° |
| H19 | C9 | H39 | 109.5° | 109.5° |
| H29 | C9 | H39 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | B1 | O4 | O2 | 121.5° | 120.0° |
| C6 | B1 | O4 | O3 | 121.0° | 120.0° |
| C6 | B1 | O2 | O3 | 121.8° | 120.0° |
| C6 | B1 | O2 | HO2 | 180.0° | 180.0° |
| C6 | B1 | O3 | HO3 | 180.0° | 60.0° |
| B1 | C6 | C5 | C4 | 138.0° | 180.0° |
| C6 | B1 | O4 | HO4 | 180.0° | 60.0° |
| B1 | C6 | C5 | H15 | 102.0° | 60.0° |
| B1 | C6 | C5 | H25 | 18.0° | 60.0° |
| B1 | C6 | C5 | H16 | 120.0° | 120.0° |
| B1 | C6 | C5 | H26 | 120.0° | 120.0° |
| B1 | C6 | H16 | H26 | 115.1° | 120.0° |
| O4 | B1 | O2 | O3 | 115.0° | 120.0° |
| O4 | B1 | O2 | HO2 | 56.8° | 60.0° |
| O4 | B1 | O3 | HO3 | 57.3° | 180.0° |
| O4 | B1 | C6 | C5 | 58.5° | 60.0° |
| O4 | B1 | C6 | H16 | 61.5° | 180.0° |
| O4 | B1 | C6 | H26 | 178.5° | 60.0° |
| C2 | C1 | C3 | C9 | 118.0° | 120.0° |
| C2 | C1 | C3 | N1 | 127.7° | 120.0° |
| C2 | C1 | C9 | N1 | 125.3° | 120.0° |
| C2 | C1 | N1 | H1N1 | 180.0° | 63.9° |
| C2 | C1 | N1 | H2N1 | 60.0° | 60.1° |
| C1 | C2 | O1 | O5 | 179.4° | 180.0° |
| C2 | C1 | C3 | H13 | 71.4° | 55.0° |
| C2 | C1 | C3 | H23 | 168.6° | 65.0° |
| C2 | C1 | C3 | C4 | 48.6° | 175.0° |
| C2 | C1 | C9 | H19 | 180.0° | 60.0° |
| C2 | C1 | C9 | H29 | 60.0° | 180.0° |
| C2 | C1 | C9 | H39 | 60.0° | 60.0° |
| C1 | C2 | O1 | H17 | 179.4° | 180.0° |
| C3 | C1 | C9 | N1 | 114.9° | 120.0° |
| C3 | C1 | N1 | H1N1 | 54.6° | 176.1° |
| C3 | C1 | N1 | H2N1 | 174.6° | 59.9° |
| C3 | C1 | C2 | O1 | 56.4° | 155.0° |
| C1 | C3 | H13 | H23 | 115.4° | 120.1° |
| C1 | C3 | H13 | C4 | 129.2° | 120.0° |
| C1 | C3 | H23 | C4 | 129.2° | 120.0° |
| C1 | C3 | C4 | C5 | 169.3° | 180.0° |
| C1 | C3 | C4 | H14 | 70.7° | 60.0° |
| C1 | C3 | C4 | H24 | 49.3° | 60.1° |
| C3 | C1 | C2 | O5 | 124.3° | 25.0° |
| C3 | C1 | C9 | H19 | 60.2° | 180.0° |
| C3 | C1 | C9 | H29 | 59.8° | 60.0° |
| C3 | C1 | C9 | H39 | 179.8° | 60.0° |
| C9 | C1 | N1 | H1N1 | 58.8° | 56.0° |
| C9 | C1 | N1 | H2N1 | 61.2° | 180.0° |
| C9 | C1 | C2 | O1 | 59.7° | 85.0° |
| C9 | C1 | C3 | H13 | 46.6° | 175.0° |
| C9 | C1 | C3 | H23 | 73.4° | 55.0° |
| C9 | C1 | C3 | C4 | 166.6° | 65.0° |
| C9 | C1 | C2 | O5 | 119.6° | 95.0° |
| C1 | C9 | H19 | H29 | 120.0° | 120.0° |
| C1 | C9 | H19 | H39 | 120.0° | 120.0° |
| C1 | C9 | H29 | H39 | 120.0° | 120.0° |
| C1 | N1 | H1N1 | H2N1 | 120.0° | 123.9° |
| N1 | C1 | C2 | O1 | 180.0° | 35.0° |
| N1 | C1 | C3 | H13 | 160.9° | 65.0° |
| N1 | C1 | C3 | H23 | 40.9° | 175.0° |
| N1 | C1 | C3 | C4 | 79.1° | 55.0° |
| N1 | C1 | C2 | O5 | 0.7° | 145.0° |
| N1 | C1 | C9 | H19 | 54.7° | 60.0° |
| N1 | C1 | C9 | H29 | 174.7° | 60.0° |
| N1 | C1 | C9 | H39 | 65.3° | 179.9° |
| O2 | B1 | O3 | HO3 | 58.3° | 60.0° |
| O2 | B1 | O4 | HO4 | 58.5° | 59.9° |
| O2 | B1 | C6 | C5 | 61.2° | 60.0° |
| O2 | B1 | C6 | H16 | 178.8° | 60.0° |
| O2 | B1 | C6 | H26 | 58.8° | 180.0° |
| HO2 | O2 | B1 | O3 | 58.2° | 60.0° |
| H13 | C3 | H23 | C4 | 115.4° | 120.0° |
| H13 | C3 | C4 | C5 | 49.3° | 60.0° |
| H13 | C3 | C4 | H14 | 169.3° | 180.0° |
| H13 | C3 | C4 | H24 | 70.7° | 60.0° |
| H23 | C3 | C4 | C5 | 70.7° | 60.0° |
| H23 | C3 | C4 | H14 | 49.3° | 60.0° |
| H23 | C3 | C4 | H24 | 169.3° | 179.9° |
| O3 | B1 | O4 | HO4 | 59.0° | 180.0° |
| O3 | B1 | C6 | C5 | 177.2° | 180.0° |
| O3 | B1 | C6 | H16 | 57.2° | 60.0° |
| O3 | B1 | C6 | H26 | 62.8° | 60.0° |
| C3 | C4 | C5 | H14 | 120.0° | 120.0° |
| C3 | C4 | C5 | H24 | 120.0° | 120.0° |
| C3 | C4 | H14 | H24 | 116.0° | 120.0° |
| C3 | C4 | C5 | H15 | 54.2° | 60.0° |
| C3 | C4 | C5 | H25 | 65.9° | 60.0° |
| C3 | C4 | C5 | C6 | 174.2° | 180.0° |
| C5 | C4 | H14 | H24 | 116.0° | 120.0° |
| C4 | C5 | H15 | H25 | 117.9° | 120.0° |
| C4 | C5 | H15 | C6 | 124.4° | 120.0° |
| C4 | C5 | H25 | C6 | 124.3° | 120.0° |
| C4 | C5 | C6 | H16 | 102.0° | 60.0° |
| C4 | C5 | C6 | H26 | 18.0° | 60.0° |
| H14 | C4 | C5 | H15 | 174.2° | 180.0° |
| H14 | C4 | C5 | H25 | 54.1° | 60.0° |
| H14 | C4 | C5 | C6 | 65.8° | 60.0° |
| H24 | C4 | C5 | H15 | 65.8° | 60.0° |
| H24 | C4 | C5 | H25 | 174.1° | 180.0° |
| H24 | C4 | C5 | C6 | 54.2° | 60.0° |
| H15 | C5 | H25 | C6 | 117.8° | 120.0° |
| H15 | C5 | C6 | H16 | 18.0° | 60.0° |
| H15 | C5 | C6 | H26 | 138.0° | 180.0° |
| H25 | C5 | C6 | H16 | 138.0° | 180.0° |
| H25 | C5 | C6 | H26 | 102.0° | 60.0° |
| O5 | C2 | O1 | H17 | 0.0° | 0.0° |
| C5 | C6 | H16 | H26 | 115.1° | 120.0° |
| H19 | C9 | H29 | H39 | 120.0° | 120.1° |
