A1H04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | B10 | sing | 1.37Å | 1.37Å | |
| O20 | C14 | doub | 1.21Å | 1.21Å | |
| C13 | B10 | sing | 1.60Å | 1.62Å | |
| C13 | C18 | sing | 1.53Å | 1.55Å | |
| B10 | O8 | sing | 1.37Å | 1.36Å | |
| B10 | O22 | sing | 1.37Å | 1.37Å | |
| O19 | C14 | sing | 1.34Å | 1.34Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | N21 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | N11 | sing | 1.47Å | 1.47Å | |
| N11 | C7 | sing | 1.35Å | 1.36Å | |
| C7 | O5 | doub | 1.21Å | 1.22Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C6 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C6 | N4 | sing | 1.47Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H14 | sing | 1.01Å | 1.00Å | |
| N4 | H15 | sing | 1.01Å | 1.00Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| O8 | H18 | sing | 0.97Å | 0.95Å | |
| N11 | H20 | sing | 0.97Å | 1.00Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| O19 | H25 | sing | 0.97Å | 0.95Å | |
| N21 | H26 | sing | 1.01Å | 1.00Å | |
| N21 | H27 | sing | 1.01Å | 1.00Å | |
| O22 | H29 | sing | 0.97Å | 0.95Å | |
| O9 | H16 | sing | 0.97Å | 0.95Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | B10 | C13 | 113.6° | 109.5° |
| O9 | B10 | O8 | 104.6° | 109.4° |
| O9 | B10 | O22 | 108.3° | 109.5° |
| B10 | O9 | H16 | 109.5° | 114.0° |
| O20 | C14 | O19 | 120.0° | 120.0° |
| O20 | C14 | C15 | 120.3° | 120.0° |
| B10 | C13 | C18 | 112.4° | 109.5° |
| C13 | B10 | O8 | 109.2° | 109.5° |
| C13 | B10 | O22 | 110.5° | 109.5° |
| B10 | C13 | H10 | 108.7° | 109.5° |
| B10 | C13 | H11 | 108.8° | 109.4° |
| C13 | C18 | C17 | 111.1° | 109.5° |
| C18 | C13 | H10 | 108.8° | 109.5° |
| C18 | C13 | H11 | 108.7° | 109.4° |
| C13 | C18 | H23 | 109.1° | 109.5° |
| C13 | C18 | H24 | 109.1° | 109.4° |
| O8 | B10 | O22 | 110.4° | 109.5° |
| B10 | O8 | H18 | 109.5° | 114.0° |
| B10 | O22 | H29 | 109.5° | 114.0° |
| O19 | C14 | C15 | 119.7° | 120.0° |
| C14 | O19 | H25 | 109.5° | 117.0° |
| C14 | C15 | N21 | 109.3° | 109.5° |
| C14 | C15 | C16 | 115.3° | 109.5° |
| C14 | C15 | H12 | 106.5° | 109.5° |
| C18 | C17 | C16 | 114.2° | 109.4° |
| C18 | C17 | H21 | 108.3° | 109.5° |
| C18 | C17 | H22 | 108.3° | 109.4° |
| C17 | C18 | H23 | 109.0° | 109.5° |
| C17 | C18 | H24 | 109.0° | 109.5° |
| C17 | C16 | C15 | 112.7° | 109.4° |
| C17 | C16 | C12 | 111.5° | 109.5° |
| C16 | C17 | H21 | 108.3° | 109.5° |
| C16 | C17 | H22 | 108.3° | 109.5° |
| C17 | C16 | H13 | 106.8° | 109.5° |
| N21 | C15 | C16 | 112.0° | 109.5° |
| N21 | C15 | H12 | 107.1° | 109.4° |
| C15 | N21 | H26 | 109.5° | 111.0° |
| C15 | N21 | H27 | 109.5° | 111.0° |
| C15 | C16 | C12 | 111.8° | 109.5° |
| C16 | C15 | H12 | 106.1° | 109.4° |
| C15 | C16 | H13 | 106.7° | 109.5° |
| C16 | C12 | N11 | 113.0° | 109.5° |
| C16 | C12 | H8 | 108.6° | 109.4° |
| C16 | C12 | H9 | 108.6° | 109.5° |
| C12 | C16 | H13 | 106.8° | 109.5° |
| C12 | N11 | C7 | 125.4° | 120.0° |
| N11 | C12 | H8 | 108.6° | 109.5° |
| N11 | C12 | H9 | 108.6° | 109.5° |
| C12 | N11 | H20 | 117.3° | 120.0° |
| N11 | C7 | O5 | 121.1° | 120.0° |
| N11 | C7 | C6 | 119.2° | 120.1° |
| C7 | N11 | H20 | 117.3° | 120.0° |
| O5 | C7 | C6 | 119.8° | 120.0° |
| C7 | C6 | C3 | 111.3° | 109.4° |
| C7 | C6 | N4 | 111.5° | 109.5° |
| C7 | C6 | H17 | 106.6° | 109.4° |
| C1 | C3 | C6 | 108.9° | 109.4° |
| C1 | C3 | C2 | 109.6° | 109.5° |
| C3 | C1 | H1 | 109.5° | 109.5° |
| C3 | C1 | H2 | 109.4° | 109.5° |
| C3 | C1 | H3 | 109.5° | 109.5° |
| C1 | C3 | H7 | 107.5° | 109.5° |
| C6 | C3 | C2 | 115.7° | 109.4° |
| C3 | C6 | N4 | 113.6° | 109.5° |
| C6 | C3 | H7 | 107.3° | 109.5° |
| C3 | C6 | H17 | 106.3° | 109.5° |
| C3 | C2 | H4 | 109.5° | 109.4° |
| C3 | C2 | H5 | 109.5° | 109.5° |
| C3 | C2 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 107.4° | 109.5° |
| C6 | N4 | H14 | 109.5° | 111.0° |
| C6 | N4 | H15 | 109.5° | 111.0° |
| N4 | C6 | H17 | 107.0° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.4° | 109.4° |
| H4 | C2 | H6 | 109.5° | 109.4° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.4° |
| H14 | N4 | H15 | 109.5° | 111.0° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| H26 | N21 | H27 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | B10 | C13 | O8 | 116.3° | 120.0° |
| O9 | B10 | C13 | O22 | 122.0° | 120.0° |
| O9 | B10 | C13 | C18 | 179.5° | 60.0° |
| O9 | B10 | O8 | O22 | 116.4° | 120.0° |
| O9 | B10 | C13 | H10 | 60.0° | 180.0° |
| O9 | B10 | C13 | H11 | 59.1° | 60.0° |
| O9 | B10 | O8 | H18 | 180.0° | 60.0° |
| O9 | B10 | O22 | H29 | 180.0° | 60.0° |
| O20 | C14 | O19 | C15 | 179.7° | 180.0° |
| O20 | C14 | C15 | N21 | 6.3° | 20.0° |
| O20 | C14 | C15 | C16 | 120.9° | 100.0° |
| O20 | C14 | C15 | H12 | 121.7° | 140.0° |
| O20 | C14 | O19 | H25 | 0.0° | 0.0° |
| B10 | C13 | C18 | H10 | 120.4° | 120.0° |
| B10 | C13 | C18 | H11 | 120.5° | 120.0° |
| C13 | B10 | O8 | O22 | 121.7° | 120.0° |
| B10 | C13 | C18 | C17 | 157.0° | 180.0° |
| B10 | C13 | H10 | H11 | 118.7° | 119.9° |
| C13 | B10 | O8 | H18 | 58.1° | 60.0° |
| B10 | C13 | C18 | H23 | 36.8° | 60.0° |
| B10 | C13 | C18 | H24 | 82.8° | 60.0° |
| C13 | B10 | O22 | H29 | 54.9° | 60.0° |
| C13 | B10 | O9 | H16 | 180.0° | 180.0° |
| C18 | C13 | B10 | O8 | 63.2° | 60.0° |
| C18 | C13 | B10 | O22 | 58.5° | 180.0° |
| C13 | C18 | C17 | H23 | 120.2° | 120.0° |
| C13 | C18 | C17 | H24 | 120.2° | 120.0° |
| C13 | C18 | C17 | C16 | 176.3° | 174.9° |
| C18 | C13 | H10 | H11 | 118.7° | 120.0° |
| C13 | C18 | C17 | H21 | 55.6° | 54.8° |
| C13 | C18 | C17 | H22 | 63.0° | 65.2° |
| C13 | C18 | H23 | H24 | 119.3° | 120.0° |
| O8 | B10 | C13 | H10 | 176.4° | 60.1° |
| O8 | B10 | C13 | H11 | 57.2° | 180.0° |
| O8 | B10 | O22 | H29 | 66.0° | 180.0° |
| O8 | B10 | O9 | H16 | 61.0° | 60.0° |
| O22 | B10 | C13 | H10 | 62.0° | 59.9° |
| O22 | B10 | C13 | H11 | 178.9° | 60.0° |
| O22 | B10 | O8 | H18 | 63.6° | 180.0° |
| O22 | B10 | O9 | H16 | 56.8° | 60.0° |
| O19 | C14 | C15 | N21 | 173.4° | 160.0° |
| O19 | C14 | C15 | C16 | 59.4° | 80.0° |
| O19 | C14 | C15 | H12 | 58.0° | 40.0° |
| C14 | C15 | C16 | C17 | 41.6° | 56.2° |
| C14 | C15 | N21 | C16 | 129.0° | 120.1° |
| C14 | C15 | N21 | H12 | 115.0° | 120.0° |
| C14 | C15 | C16 | H12 | 117.7° | 120.0° |
| C14 | C15 | C16 | C12 | 84.9° | 63.8° |
| C15 | C14 | O19 | H25 | 179.7° | 180.0° |
| C14 | C15 | N21 | H26 | 180.0° | 65.6° |
| C14 | C15 | N21 | H27 | 60.0° | 58.3° |
| C14 | C15 | C16 | H13 | 158.6° | 176.2° |
| C18 | C17 | C16 | H21 | 120.7° | 120.0° |
| C18 | C17 | C16 | H22 | 120.7° | 120.0° |
| C18 | C17 | C16 | C15 | 174.3° | 174.7° |
| C18 | C17 | C16 | C12 | 58.9° | 65.3° |
| C17 | C18 | C13 | H10 | 82.6° | 60.0° |
| C17 | C18 | C13 | H11 | 36.5° | 60.0° |
| C18 | C17 | H21 | H22 | 117.8° | 120.0° |
| C17 | C18 | H23 | H24 | 119.2° | 120.0° |
| C18 | C17 | C16 | H13 | 57.4° | 54.8° |
| C17 | C16 | C15 | N21 | 84.2° | 63.9° |
| C17 | C16 | C15 | C12 | 126.6° | 120.0° |
| C17 | C16 | C15 | H13 | 117.0° | 120.0° |
| C17 | C16 | C12 | H13 | 116.3° | 120.0° |
| C17 | C16 | C12 | N11 | 175.6° | 175.0° |
| C17 | C16 | C12 | H8 | 63.9° | 55.0° |
| C17 | C16 | C12 | H9 | 55.0° | 65.0° |
| C17 | C16 | C15 | H12 | 159.3° | 176.2° |
| C16 | C17 | H21 | H22 | 117.9° | 120.1° |
| C16 | C17 | C18 | H23 | 63.5° | 54.8° |
| C16 | C17 | C18 | H24 | 56.0° | 65.2° |
| N21 | C15 | C16 | H12 | 116.5° | 120.0° |
| N21 | C15 | C16 | C12 | 149.2° | 176.1° |
| C15 | N21 | H26 | H27 | 120.0° | 123.9° |
| N21 | C15 | C16 | H13 | 32.8° | 56.1° |
| C15 | C16 | C12 | H13 | 116.4° | 120.0° |
| C15 | C16 | C12 | N11 | 48.3° | 65.0° |
| C15 | C16 | C12 | H8 | 168.8° | 175.0° |
| C15 | C16 | C12 | H9 | 72.2° | 55.0° |
| C15 | C16 | C17 | H21 | 65.0° | 54.8° |
| C15 | C16 | C17 | H22 | 53.7° | 65.3° |
| C16 | C15 | N21 | H26 | 51.0° | 174.3° |
| C16 | C15 | N21 | H27 | 171.0° | 61.7° |
| C16 | C12 | N11 | H8 | 120.5° | 119.9° |
| C16 | C12 | N11 | H9 | 120.5° | 120.0° |
| C16 | C12 | N11 | C7 | 104.0° | 180.0° |
| C16 | C12 | H8 | H9 | 118.4° | 120.0° |
| C12 | C16 | C15 | H12 | 32.7° | 56.2° |
| C16 | C12 | N11 | H20 | 76.0° | 0.0° |
| C12 | C16 | C17 | H21 | 61.8° | 174.7° |
| C12 | C16 | C17 | H22 | 179.6° | 54.7° |
| C12 | N11 | C7 | H20 | 180.0° | 180.0° |
| C12 | N11 | C7 | O5 | 1.5° | 0.1° |
| C12 | N11 | C7 | C6 | 179.3° | 180.0° |
| N11 | C12 | H8 | H9 | 118.4° | 120.1° |
| N11 | C12 | C16 | H13 | 68.1° | 55.0° |
| N11 | C7 | O5 | C6 | 179.2° | 179.9° |
| N11 | C7 | C6 | C3 | 41.6° | 80.0° |
| N11 | C7 | C6 | N4 | 169.6° | 160.0° |
| C7 | N11 | C12 | H8 | 16.6° | 60.1° |
| C7 | N11 | C12 | H9 | 135.5° | 60.0° |
| N11 | C7 | C6 | H17 | 73.9° | 40.0° |
| O5 | C7 | C6 | C3 | 139.2° | 100.1° |
| O5 | C7 | C6 | N4 | 11.2° | 19.9° |
| O5 | C7 | C6 | H17 | 105.3° | 140.0° |
| O5 | C7 | N11 | H20 | 178.5° | 180.0° |
| C7 | C6 | C3 | C1 | 111.1° | 180.0° |
| C7 | C6 | C3 | N4 | 126.9° | 120.0° |
| C7 | C6 | C3 | H17 | 115.6° | 119.9° |
| C7 | C6 | C3 | C2 | 124.9° | 60.1° |
| C7 | C6 | N4 | H17 | 116.2° | 120.0° |
| C7 | C6 | C3 | H7 | 5.0° | 59.9° |
| C7 | C6 | N4 | H14 | 180.0° | 64.0° |
| C7 | C6 | N4 | H15 | 60.0° | 60.0° |
| C6 | C7 | N11 | H20 | 0.7° | 0.0° |
| C1 | C3 | C6 | C2 | 124.0° | 120.0° |
| C1 | C3 | C6 | H7 | 116.1° | 120.1° |
| C1 | C3 | C2 | H7 | 116.5° | 120.0° |
| C1 | C3 | C6 | N4 | 122.0° | 60.0° |
| C3 | C1 | H1 | H2 | 120.0° | 120.0° |
| C3 | C1 | H1 | H3 | 120.0° | 120.1° |
| C3 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C3 | C2 | H4 | 180.0° | 60.0° |
| C1 | C3 | C2 | H5 | 60.0° | 60.0° |
| C1 | C3 | C2 | H6 | 60.0° | 180.0° |
| C1 | C3 | C6 | H17 | 4.6° | 60.0° |
| C6 | C3 | C2 | H7 | 119.8° | 120.0° |
| C3 | C6 | N4 | H17 | 117.0° | 120.0° |
| C6 | C3 | C1 | H1 | 180.0° | 60.0° |
| C6 | C3 | C1 | H2 | 60.0° | 180.0° |
| C6 | C3 | C1 | H3 | 60.0° | 60.0° |
| C6 | C3 | C2 | H4 | 56.4° | 180.0° |
| C6 | C3 | C2 | H5 | 176.4° | 60.0° |
| C6 | C3 | C2 | H6 | 63.6° | 60.1° |
| C3 | C6 | N4 | H14 | 53.2° | 176.0° |
| C3 | C6 | N4 | H15 | 173.2° | 60.0° |
| C2 | C3 | C6 | N4 | 2.0° | 60.0° |
| C2 | C3 | C1 | H1 | 52.5° | 60.0° |
| C2 | C3 | C1 | H2 | 172.5° | 60.0° |
| C2 | C3 | C1 | H3 | 67.5° | 180.0° |
| C3 | C2 | H4 | H5 | 120.0° | 120.0° |
| C3 | C2 | H4 | H6 | 120.0° | 120.0° |
| C3 | C2 | H5 | H6 | 120.0° | 120.1° |
| C2 | C3 | C6 | H17 | 119.4° | 180.0° |
| N4 | C6 | C3 | H7 | 121.9° | 180.0° |
| C6 | N4 | H14 | H15 | 120.0° | 124.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C3 | H7 | 64.0° | NaN° |
| H2 | C1 | C3 | H7 | 56.0° | 60.0° |
| H3 | C1 | C3 | H7 | 176.0° | 60.0° |
| H4 | C2 | H5 | H6 | 120.0° | 119.9° |
| H4 | C2 | C3 | H7 | 63.5° | 60.0° |
| H5 | C2 | C3 | H7 | 56.5° | 180.0° |
| H6 | C2 | C3 | H7 | 176.5° | 59.9° |
| H7 | C3 | C6 | H17 | 120.7° | 60.0° |
| H8 | C12 | N11 | H20 | 163.4° | 119.9° |
| H8 | C12 | C16 | H13 | 52.4° | 65.0° |
| H9 | C12 | N11 | H20 | 44.5° | 120.0° |
| H9 | C12 | C16 | H13 | 171.4° | 175.0° |
| H10 | C13 | C18 | H23 | 157.2° | 180.0° |
| H10 | C13 | C18 | H24 | 37.6° | 60.0° |
| H11 | C13 | C18 | H23 | 83.7° | 60.0° |
| H11 | C13 | C18 | H24 | 156.8° | 180.0° |
| H12 | C15 | N21 | H26 | 64.9° | 54.4° |
| H12 | C15 | N21 | H27 | 55.0° | 178.3° |
| H12 | C15 | C16 | H13 | 83.7° | 63.8° |
| H14 | N4 | C6 | H17 | 63.8° | 56.0° |
| H15 | N4 | C6 | H17 | 56.2° | 180.0° |
| H21 | C17 | C18 | H23 | 175.8° | 65.2° |
| H21 | C17 | C18 | H24 | 64.6° | 174.8° |
| H21 | C17 | C16 | H13 | 178.1° | 65.2° |
| H22 | C17 | C18 | H23 | 57.2° | 174.8° |
| H22 | C17 | C18 | H24 | 176.7° | 54.8° |
| H22 | C17 | C16 | H13 | 63.3° | 174.7° |
