A1H0A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | B13 | sing | 1.37Å | 1.36Å | |
| O8 | C6 | doub | 1.21Å | 1.21Å | |
| B13 | C12 | sing | 1.60Å | 1.61Å | |
| B13 | O14 | sing | 1.37Å | 1.37Å | |
| B13 | O17 | sing | 1.37Å | 1.38Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| O7 | C6 | sing | 1.34Å | 1.34Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | N1 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | sing | 1.54Å | 1.56Å | |
| N1 | C2 | sing | 1.49Å | 1.49Å | |
| C4 | C3 | sing | 1.55Å | 1.56Å | |
| C2 | C3 | sing | 1.55Å | 1.56Å | |
| C3 | N16 | sing | 1.47Å | 1.47Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| O17 | H12 | sing | 0.97Å | 0.95Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| O7 | H17 | sing | 0.97Å | 0.95Å | |
| O14 | H18 | sing | 0.97Å | 0.95Å | |
| N16 | H20 | sing | 1.01Å | 1.00Å | |
| N16 | H21 | sing | 1.01Å | 1.00Å | |
| O15 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | B13 | C12 | 107.7° | 109.5° |
| O15 | B13 | O14 | 105.9° | 109.5° |
| O15 | B13 | O17 | 108.7° | 109.5° |
| B13 | O15 | H14 | 109.5° | 114.0° |
| O8 | C6 | O7 | 118.0° | 120.0° |
| O8 | C6 | C5 | 121.3° | 120.0° |
| C12 | B13 | O14 | 110.3° | 109.4° |
| C12 | B13 | O17 | 114.5° | 109.5° |
| B13 | C12 | C11 | 114.3° | 109.4° |
| B13 | C12 | H10 | 108.2° | 109.5° |
| B13 | C12 | H11 | 108.3° | 109.5° |
| O14 | B13 | O17 | 109.5° | 109.5° |
| B13 | O14 | H18 | 109.5° | 114.0° |
| B13 | O17 | H12 | 109.5° | 114.0° |
| C12 | C11 | C10 | 111.7° | 109.5° |
| C12 | C11 | H8 | 108.9° | 109.5° |
| C12 | C11 | H9 | 108.9° | 109.5° |
| C11 | C12 | H10 | 108.3° | 109.5° |
| C11 | C12 | H11 | 108.3° | 109.4° |
| O7 | C6 | C5 | 120.6° | 120.0° |
| C6 | O7 | H17 | 109.5° | 117.1° |
| C6 | C5 | C9 | 108.5° | 109.9° |
| C6 | C5 | N1 | 110.6° | 109.9° |
| C6 | C5 | C4 | 113.2° | 110.1° |
| C9 | C10 | C11 | 107.0° | 109.5° |
| C10 | C9 | C5 | 119.4° | 109.5° |
| C10 | C9 | H4 | 106.9° | 109.5° |
| C10 | C9 | H5 | 106.9° | 109.5° |
| C9 | C10 | H6 | 110.1° | 109.5° |
| C9 | C10 | H7 | 110.1° | 109.5° |
| C11 | C10 | H6 | 110.1° | 109.5° |
| C11 | C10 | H7 | 110.1° | 109.4° |
| C10 | C11 | H8 | 108.9° | 109.5° |
| C10 | C11 | H9 | 108.9° | 109.4° |
| C9 | C5 | N1 | 106.7° | 109.9° |
| C9 | C5 | C4 | 115.5° | 109.9° |
| C5 | C9 | H4 | 106.9° | 109.5° |
| C5 | C9 | H5 | 106.9° | 109.4° |
| N1 | C5 | C4 | 102.0° | 107.1° |
| C5 | N1 | C2 | 107.6° | 105.8° |
| C5 | N1 | H13 | 109.9° | 111.0° |
| C5 | C4 | C3 | 106.0° | 105.1° |
| C5 | C4 | H15 | 110.3° | 110.3° |
| C5 | C4 | H16 | 110.3° | 110.4° |
| N1 | C2 | C3 | 105.5° | 103.2° |
| N1 | C2 | H1 | 110.5° | 110.7° |
| N1 | C2 | H2 | 110.5° | 110.8° |
| C2 | N1 | H13 | 109.9° | 111.0° |
| C4 | C3 | C2 | 104.5° | 102.9° |
| C4 | C3 | N16 | 112.8° | 110.7° |
| C4 | C3 | H3 | 108.7° | 110.9° |
| C3 | C4 | H15 | 110.3° | 110.3° |
| C3 | C4 | H16 | 110.3° | 110.3° |
| C2 | C3 | N16 | 112.0° | 110.8° |
| C3 | C2 | H1 | 110.4° | 110.7° |
| C3 | C2 | H2 | 110.5° | 110.7° |
| C2 | C3 | H3 | 108.7° | 110.7° |
| N16 | C3 | H3 | 109.9° | 110.6° |
| C3 | N16 | H20 | 109.5° | 111.0° |
| C3 | N16 | H21 | 109.4° | 111.1° |
| H1 | C2 | H2 | 109.5° | 110.6° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.4° | 109.5° |
| H15 | C4 | H16 | 109.4° | 110.3° |
| H20 | N16 | H21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | B13 | C12 | O14 | 115.1° | 120.0° |
| O15 | B13 | C12 | O17 | 120.9° | 120.0° |
| O15 | B13 | O14 | O17 | 117.0° | 120.0° |
| O15 | B13 | C12 | C11 | 125.5° | 180.0° |
| O15 | B13 | C12 | H10 | 4.7° | 60.0° |
| O15 | B13 | C12 | H11 | 113.8° | 60.0° |
| O15 | B13 | O17 | H12 | 180.0° | 60.0° |
| O15 | B13 | O14 | H18 | 180.0° | 59.9° |
| O8 | C6 | O7 | C5 | 176.8° | 179.9° |
| O8 | C6 | C5 | C9 | 91.6° | 95.8° |
| O8 | C6 | C5 | N1 | 25.1° | 143.2° |
| O8 | C6 | C5 | C4 | 138.8° | 25.4° |
| O8 | C6 | O7 | H17 | 0.0° | 0.1° |
| C12 | B13 | O14 | O17 | 126.8° | 120.0° |
| B13 | C12 | C11 | H10 | 120.7° | 120.1° |
| B13 | C12 | C11 | H11 | 120.7° | 119.9° |
| B13 | C12 | C11 | C10 | 168.0° | 180.0° |
| B13 | C12 | C11 | H8 | 71.7° | 59.9° |
| B13 | C12 | C11 | H9 | 47.6° | 60.1° |
| B13 | C12 | H10 | H11 | 117.8° | 120.0° |
| C12 | B13 | O17 | H12 | 59.7° | 60.0° |
| C12 | B13 | O14 | H18 | 63.8° | 60.0° |
| C12 | B13 | O15 | H14 | 180.0° | 179.9° |
| O14 | B13 | C12 | C11 | 119.4° | 60.1° |
| O14 | B13 | C12 | H10 | 119.9° | 60.0° |
| O14 | B13 | C12 | H11 | 1.3° | 180.0° |
| O14 | B13 | O17 | H12 | 64.8° | 180.0° |
| O14 | B13 | O15 | H14 | 62.0° | 60.0° |
| O17 | B13 | C12 | C11 | 4.6° | 59.9° |
| O17 | B13 | C12 | H10 | 116.2° | 180.0° |
| O17 | B13 | C12 | H11 | 125.3° | 60.0° |
| O17 | B13 | O14 | H18 | 63.0° | 179.9° |
| O17 | B13 | O15 | H14 | 55.5° | 60.0° |
| C12 | C11 | C10 | C9 | 70.8° | 180.0° |
| C12 | C11 | C10 | H8 | 120.3° | 120.1° |
| C12 | C11 | C10 | H9 | 120.4° | 119.9° |
| C12 | C11 | C10 | H6 | 48.8° | 59.9° |
| C12 | C11 | C10 | H7 | 169.6° | 60.0° |
| C12 | C11 | H8 | H9 | 119.0° | 120.0° |
| C11 | C12 | H10 | H11 | 117.8° | 119.9° |
| O7 | C6 | C5 | C9 | 85.0° | 84.4° |
| O7 | C6 | C5 | N1 | 158.3° | 36.7° |
| O7 | C6 | C5 | C4 | 44.6° | 154.5° |
| C6 | C5 | C9 | C10 | 68.0° | 59.7° |
| C6 | C5 | C9 | N1 | 119.1° | 121.1° |
| C6 | C5 | C9 | C4 | 128.3° | 121.3° |
| C6 | C5 | N1 | C4 | 120.6° | 119.6° |
| C6 | C5 | N1 | C2 | 159.6° | 94.3° |
| C6 | C5 | C4 | C3 | 150.3° | 118.2° |
| C6 | C5 | C9 | H4 | 53.4° | 179.7° |
| C6 | C5 | C9 | H5 | 170.6° | 60.3° |
| C6 | C5 | N1 | H13 | 39.8° | 26.3° |
| C6 | C5 | C4 | H15 | 90.3° | 0.6° |
| C6 | C5 | C4 | H16 | 30.8° | 122.8° |
| C5 | C6 | O7 | H17 | 176.8° | 180.0° |
| C9 | C10 | C11 | H6 | 119.6° | 120.1° |
| C9 | C10 | C11 | H7 | 119.6° | 120.0° |
| C10 | C9 | C5 | H4 | 121.4° | 120.0° |
| C10 | C9 | C5 | H5 | 121.4° | 120.0° |
| C10 | C9 | C5 | N1 | 172.9° | 61.4° |
| C10 | C9 | C5 | C4 | 60.3° | 179.0° |
| C10 | C9 | H4 | H5 | 115.5° | 120.0° |
| C9 | C10 | H6 | H7 | 121.1° | 120.0° |
| C9 | C10 | C11 | H8 | 49.6° | 59.9° |
| C9 | C10 | C11 | H9 | 168.9° | 60.0° |
| C11 | C10 | C9 | C5 | 160.8° | 180.0° |
| C11 | C10 | C9 | H4 | 77.8° | 60.0° |
| C11 | C10 | C9 | H5 | 39.4° | 60.0° |
| C11 | C10 | H6 | H7 | 121.2° | 119.9° |
| C10 | C11 | H8 | H9 | 119.0° | 119.9° |
| C10 | C11 | C12 | H10 | 47.3° | 59.9° |
| C10 | C11 | C12 | H11 | 71.3° | 60.0° |
| C9 | C5 | N1 | C4 | 121.6° | 119.3° |
| C9 | C5 | N1 | C2 | 82.7° | 144.7° |
| C9 | C5 | C4 | C3 | 83.8° | 120.6° |
| C5 | C9 | H4 | H5 | 115.5° | 119.9° |
| C5 | C9 | C10 | H6 | 79.6° | 59.9° |
| C5 | C9 | C10 | H7 | 41.2° | 60.0° |
| C9 | C5 | N1 | H13 | 157.6° | 94.8° |
| C9 | C5 | C4 | H15 | 35.7° | 120.5° |
| C9 | C5 | C4 | H16 | 156.7° | 1.6° |
| C5 | N1 | C2 | H13 | 119.7° | 120.5° |
| N1 | C5 | C4 | C3 | 31.5° | 1.3° |
| C5 | N1 | C2 | C3 | 31.1° | 39.2° |
| C5 | N1 | C2 | H1 | 150.5° | 157.6° |
| C5 | N1 | C2 | H2 | 88.2° | 79.3° |
| N1 | C5 | C9 | H4 | 65.7° | 58.6° |
| N1 | C5 | C9 | H5 | 51.5° | 178.6° |
| N1 | C5 | C4 | H15 | 151.0° | 120.1° |
| N1 | C5 | C4 | H16 | 88.0° | 117.7° |
| C4 | C5 | N1 | C2 | 38.9° | 25.3° |
| C5 | C4 | C3 | H15 | 119.5° | 118.9° |
| C5 | C4 | C3 | H16 | 119.5° | 119.0° |
| C5 | C4 | C3 | C2 | 13.3° | 21.9° |
| C5 | C4 | C3 | N16 | 135.2° | 140.4° |
| C5 | C4 | C3 | H3 | 102.6° | 96.5° |
| C4 | C5 | C9 | H4 | 178.3° | 59.0° |
| C4 | C5 | C9 | H5 | 61.1° | 61.0° |
| C4 | C5 | N1 | H13 | 80.8° | 145.9° |
| C5 | C4 | H15 | H16 | 121.6° | 122.2° |
| N1 | C2 | C3 | C4 | 9.9° | 37.4° |
| N1 | C2 | C3 | H1 | 119.4° | 118.4° |
| N1 | C2 | C3 | H2 | 119.4° | 118.6° |
| N1 | C2 | C3 | N16 | 112.6° | 155.8° |
| N1 | C2 | H1 | H2 | 121.9° | 123.2° |
| N1 | C2 | C3 | H3 | 125.8° | 81.2° |
| C4 | C3 | C2 | N16 | 122.4° | 118.4° |
| C4 | C3 | C2 | H3 | 115.9° | 118.6° |
| C4 | C3 | N16 | H3 | 121.5° | 123.3° |
| C4 | C3 | C2 | H1 | 129.3° | 155.8° |
| C4 | C3 | C2 | H2 | 109.5° | 81.2° |
| C3 | C4 | H15 | H16 | 121.6° | 122.1° |
| C4 | C3 | N16 | H20 | 180.0° | 174.9° |
| C4 | C3 | N16 | H21 | 60.0° | 61.0° |
| C2 | C3 | N16 | H3 | 121.0° | 123.1° |
| C3 | C2 | H1 | H2 | 121.8° | 123.0° |
| C3 | C2 | N1 | H13 | 88.6° | 159.7° |
| C2 | C3 | C4 | H15 | 132.8° | 97.0° |
| C2 | C3 | C4 | H16 | 106.1° | 141.0° |
| C2 | C3 | N16 | H20 | 62.4° | 61.4° |
| C2 | C3 | N16 | H21 | 177.5° | 174.6° |
| N16 | C3 | C2 | H1 | 6.8° | 85.8° |
| N16 | C3 | C2 | H2 | 128.1° | 37.2° |
| N16 | C3 | C4 | H15 | 105.3° | 21.5° |
| N16 | C3 | C4 | H16 | 15.8° | 100.6° |
| C3 | N16 | H20 | H21 | 120.0° | 124.1° |
| H1 | C2 | C3 | H3 | 114.8° | 37.3° |
| H1 | C2 | N1 | H13 | 30.8° | 81.9° |
| H2 | C2 | C3 | H3 | 6.4° | 160.2° |
| H2 | C2 | N1 | H13 | 152.1° | 41.2° |
| H3 | C3 | C4 | H15 | 16.9° | 144.6° |
| H3 | C3 | C4 | H16 | 137.9° | 22.5° |
| H3 | C3 | N16 | H20 | 58.5° | 61.8° |
| H3 | C3 | N16 | H21 | 61.5° | 62.3° |
| H4 | C9 | C10 | H6 | 41.8° | 60.1° |
| H4 | C9 | C10 | H7 | 162.6° | 180.0° |
| H5 | C9 | C10 | H6 | 159.0° | 179.9° |
| H5 | C9 | C10 | H7 | 80.3° | 60.0° |
| H6 | C10 | C11 | H8 | 169.2° | 180.0° |
| H6 | C10 | C11 | H9 | 71.5° | 60.0° |
| H7 | C10 | C11 | H8 | 70.1° | 60.1° |
| H7 | C10 | C11 | H9 | 49.2° | 179.9° |
| H8 | C11 | C12 | H10 | 167.6° | 180.0° |
| H8 | C11 | C12 | H11 | 49.1° | 60.0° |
| H9 | C11 | C12 | H10 | 73.1° | 60.0° |
| H9 | C11 | C12 | H11 | 168.3° | 180.0° |
