A1IVY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C10 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.53Å | 1.49Å | |
| C9 | O5 | sing | 1.43Å | 1.42Å | |
| O5 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | C4 | sing | 1.53Å | 1.53Å | |
| O3 | C5 | sing | 1.43Å | 1.42Å | |
| O3 | C6 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.53Å | 1.49Å | |
| C7 | O4 | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C11 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C11 | O7 | sing | 1.43Å | 1.43Å | |
| O7 | C12 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C3 | O2 | sing | 1.43Å | 1.42Å | |
| C13 | O8 | sing | 1.43Å | 1.42Å | |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| O1 | H25 | sing | 0.97Å | 0.95Å | |
| O4 | H26 | sing | 0.97Å | 0.95Å | |
| O6 | H27 | sing | 0.97Å | 0.95Å | |
| O8 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C10 | C9 | 113.2° | 109.5° |
| O6 | C10 | H17 | 108.5° | 109.5° |
| O6 | C10 | H18 | 108.5° | 109.4° |
| C10 | O6 | H27 | 109.5° | 114.0° |
| C10 | C9 | O5 | 106.9° | 109.5° |
| C10 | C9 | H15 | 110.1° | 109.5° |
| C10 | C9 | H16 | 110.1° | 109.5° |
| C9 | C10 | H17 | 108.6° | 109.5° |
| C9 | C10 | H18 | 108.5° | 109.5° |
| C9 | O5 | C8 | 112.2° | 114.0° |
| O5 | C9 | H15 | 110.1° | 109.5° |
| O5 | C9 | H16 | 110.1° | 109.5° |
| O5 | C8 | C4 | 110.0° | 109.5° |
| O5 | C8 | H13 | 109.4° | 109.4° |
| O5 | C8 | H14 | 109.3° | 109.4° |
| C8 | C4 | C5 | 107.3° | 109.5° |
| C8 | C4 | C11 | 111.3° | 109.5° |
| C8 | C4 | C3 | 111.6° | 109.5° |
| C4 | C8 | H13 | 109.3° | 109.5° |
| C4 | C8 | H14 | 109.3° | 109.5° |
| C5 | O3 | C6 | 112.5° | 114.0° |
| O3 | C5 | C4 | 109.1° | 109.5° |
| O3 | C5 | H7 | 109.6° | 109.4° |
| O3 | C5 | H8 | 109.6° | 109.4° |
| O3 | C6 | C7 | 111.4° | 109.5° |
| O3 | C6 | H9 | 109.0° | 109.5° |
| O3 | C6 | H10 | 109.0° | 109.5° |
| C6 | C7 | O4 | 112.5° | 109.5° |
| C7 | C6 | H9 | 109.0° | 109.5° |
| C7 | C6 | H10 | 109.0° | 109.5° |
| C6 | C7 | H11 | 108.7° | 109.5° |
| C6 | C7 | H12 | 108.7° | 109.5° |
| O4 | C7 | H11 | 108.7° | 109.5° |
| O4 | C7 | H12 | 108.7° | 109.4° |
| C7 | O4 | H26 | 109.5° | 114.0° |
| C5 | C4 | C11 | 110.1° | 109.5° |
| C5 | C4 | C3 | 107.3° | 109.5° |
| C4 | C5 | H7 | 109.6° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C11 | C4 | C3 | 109.2° | 109.5° |
| C4 | C11 | O7 | 112.4° | 109.5° |
| C4 | C11 | H19 | 108.7° | 109.5° |
| C4 | C11 | H20 | 108.7° | 109.5° |
| C4 | C3 | O2 | 107.4° | 109.5° |
| C4 | C3 | H5 | 110.0° | 109.5° |
| C4 | C3 | H6 | 110.0° | 109.5° |
| C11 | O7 | C12 | 109.2° | 114.0° |
| O7 | C11 | H19 | 108.7° | 109.4° |
| O7 | C11 | H20 | 108.7° | 109.4° |
| O7 | C12 | C13 | 113.8° | 109.4° |
| O7 | C12 | H21 | 108.4° | 109.5° |
| O7 | C12 | H22 | 108.4° | 109.5° |
| C12 | C13 | O8 | 113.4° | 109.5° |
| C13 | C12 | H21 | 108.4° | 109.5° |
| C13 | C12 | H22 | 108.4° | 109.5° |
| C12 | C13 | H23 | 108.5° | 109.5° |
| C12 | C13 | H24 | 108.5° | 109.5° |
| C3 | O2 | C2 | 114.8° | 114.0° |
| O2 | C3 | H5 | 110.0° | 109.4° |
| O2 | C3 | H6 | 110.0° | 109.4° |
| O8 | C13 | H23 | 108.5° | 109.4° |
| O8 | C13 | H24 | 108.5° | 109.5° |
| C13 | O8 | H28 | 109.5° | 114.0° |
| O2 | C2 | C1 | 112.1° | 109.5° |
| O2 | C2 | H3 | 108.8° | 109.5° |
| O2 | C2 | H4 | 108.8° | 109.5° |
| C2 | C1 | O1 | 111.0° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H2 | 109.1° | 109.4° |
| C1 | C2 | H3 | 108.8° | 109.5° |
| C1 | C2 | H4 | 108.8° | 109.5° |
| O1 | C1 | H1 | 109.1° | 109.4° |
| O1 | C1 | H2 | 109.1° | 109.5° |
| C1 | O1 | H25 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.4° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.4° |
| H21 | C12 | H22 | 109.4° | 109.5° |
| H23 | C13 | H24 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C10 | C9 | H17 | 120.6° | 120.0° |
| O6 | C10 | C9 | H18 | 120.5° | 120.0° |
| O6 | C10 | C9 | O5 | 159.2° | 65.0° |
| O6 | C10 | C9 | H15 | 81.2° | 175.0° |
| O6 | C10 | C9 | H16 | 39.6° | 55.0° |
| O6 | C10 | H17 | H18 | 118.3° | 119.9° |
| C10 | C9 | O5 | H15 | 119.6° | 120.0° |
| C10 | C9 | O5 | H16 | 119.6° | 120.0° |
| C10 | C9 | O5 | C8 | 65.5° | 180.0° |
| C10 | C9 | H15 | H16 | 121.2° | 120.0° |
| C9 | C10 | H17 | H18 | 118.3° | 120.0° |
| C9 | C10 | O6 | H27 | 180.0° | 180.0° |
| C9 | O5 | C8 | C4 | 163.5° | 180.0° |
| C9 | O5 | C8 | H13 | 76.4° | 60.0° |
| C9 | O5 | C8 | H14 | 43.4° | 60.0° |
| O5 | C9 | H15 | H16 | 121.2° | 120.0° |
| O5 | C9 | C10 | H17 | 38.6° | 175.0° |
| O5 | C9 | C10 | H18 | 80.3° | 55.0° |
| O5 | C8 | C4 | H13 | 120.1° | 120.0° |
| O5 | C8 | C4 | H14 | 120.1° | 120.0° |
| O5 | C8 | C4 | C5 | 41.7° | 60.0° |
| O5 | C8 | C4 | C11 | 78.8° | 180.0° |
| O5 | C8 | C4 | C3 | 158.9° | 60.0° |
| O5 | C8 | H13 | H14 | 119.8° | 119.9° |
| C8 | O5 | C9 | H15 | 174.9° | 60.0° |
| C8 | O5 | C9 | H16 | 54.1° | 60.0° |
| C8 | C4 | C5 | O3 | 47.6° | 60.0° |
| C8 | C4 | C5 | C11 | 121.3° | 120.0° |
| C8 | C4 | C5 | C3 | 120.0° | 120.0° |
| C8 | C4 | C11 | C3 | 123.6° | 120.0° |
| C8 | C4 | C11 | O7 | 67.2° | 180.0° |
| C8 | C4 | C3 | O2 | 167.8° | 60.0° |
| C8 | C4 | C3 | H5 | 48.2° | 60.0° |
| C8 | C4 | C3 | H6 | 72.5° | 180.0° |
| C8 | C4 | C5 | H7 | 72.4° | 180.0° |
| C8 | C4 | C5 | H8 | 167.6° | 60.0° |
| C4 | C8 | H13 | H14 | 119.8° | 120.1° |
| C8 | C4 | C11 | H19 | 53.3° | 60.0° |
| C8 | C4 | C11 | H20 | 172.4° | 60.0° |
| C5 | O3 | C6 | C7 | 54.5° | 180.0° |
| O3 | C5 | C4 | H7 | 119.9° | 120.0° |
| O3 | C5 | C4 | H8 | 120.0° | 120.0° |
| O3 | C5 | C4 | C11 | 168.9° | 60.0° |
| O3 | C5 | C4 | C3 | 72.4° | 180.0° |
| O3 | C5 | H7 | H8 | 120.2° | 119.9° |
| C5 | O3 | C6 | H9 | 174.7° | 60.0° |
| C5 | O3 | C6 | H10 | 65.8° | 60.0° |
| O3 | C6 | C7 | H9 | 120.3° | 120.0° |
| O3 | C6 | C7 | H10 | 120.3° | 120.0° |
| O3 | C6 | C7 | O4 | 166.9° | 65.0° |
| C6 | O3 | C5 | C4 | 136.0° | 180.0° |
| C6 | O3 | C5 | H7 | 104.1° | 60.0° |
| C6 | O3 | C5 | H8 | 16.0° | 60.0° |
| O3 | C6 | H9 | H10 | 119.1° | 120.0° |
| O3 | C6 | C7 | H11 | 46.5° | 175.0° |
| O3 | C6 | C7 | H12 | 72.6° | 55.0° |
| C6 | C7 | O4 | H11 | 120.5° | 120.0° |
| C6 | C7 | O4 | H12 | 120.5° | 120.0° |
| C7 | C6 | H9 | H10 | 119.1° | 120.0° |
| C6 | C7 | H11 | H12 | 118.7° | 120.0° |
| C6 | C7 | O4 | H26 | 180.0° | 180.0° |
| O4 | C7 | C6 | H9 | 72.8° | 175.0° |
| O4 | C7 | C6 | H10 | 46.6° | 55.0° |
| O4 | C7 | H11 | H12 | 118.6° | 119.9° |
| C5 | C4 | C11 | C3 | 117.5° | 120.0° |
| C5 | C4 | C11 | O7 | 174.0° | 60.0° |
| C5 | C4 | C3 | O2 | 50.7° | 180.0° |
| C5 | C4 | C3 | H5 | 69.0° | 60.0° |
| C5 | C4 | C3 | H6 | 170.3° | 60.0° |
| C4 | C5 | H7 | H8 | 120.1° | 120.1° |
| C5 | C4 | C8 | H13 | 78.4° | 180.0° |
| C5 | C4 | C8 | H14 | 161.8° | 60.0° |
| C5 | C4 | C11 | H19 | 65.5° | 60.0° |
| C5 | C4 | C11 | H20 | 53.6° | 180.0° |
| C4 | C11 | O7 | H19 | 120.5° | 120.0° |
| C4 | C11 | O7 | H20 | 120.4° | 120.0° |
| C4 | C11 | O7 | C12 | 167.1° | 180.0° |
| C11 | C4 | C3 | O2 | 68.7° | 60.0° |
| C11 | C4 | C3 | H5 | 171.7° | 180.0° |
| C11 | C4 | C3 | H6 | 51.0° | 60.0° |
| C11 | C4 | C5 | H7 | 48.9° | 60.0° |
| C11 | C4 | C5 | H8 | 71.2° | 180.0° |
| C11 | C4 | C8 | H13 | 161.1° | 60.0° |
| C11 | C4 | C8 | H14 | 41.3° | 60.0° |
| C4 | C11 | H19 | H20 | 118.6° | 120.1° |
| C3 | C4 | C11 | O7 | 56.5° | 60.0° |
| C4 | C3 | O2 | H5 | 119.7° | 120.0° |
| C4 | C3 | O2 | H6 | 119.7° | 120.0° |
| C4 | C3 | O2 | C2 | 179.7° | 180.0° |
| C4 | C3 | H5 | H6 | 121.0° | 120.1° |
| C3 | C4 | C5 | H7 | 167.7° | 60.0° |
| C3 | C4 | C5 | H8 | 47.6° | 60.0° |
| C3 | C4 | C8 | H13 | 38.8° | 60.0° |
| C3 | C4 | C8 | H14 | 81.0° | 180.0° |
| C3 | C4 | C11 | H19 | 176.9° | 180.0° |
| C3 | C4 | C11 | H20 | 64.0° | 60.0° |
| C11 | O7 | C12 | C13 | 178.6° | 180.0° |
| O7 | C11 | H19 | H20 | 118.6° | 119.9° |
| C11 | O7 | C12 | H21 | 60.7° | 60.0° |
| C11 | O7 | C12 | H22 | 58.0° | 60.0° |
| O7 | C12 | C13 | H21 | 120.7° | 120.0° |
| O7 | C12 | C13 | H22 | 120.7° | 120.0° |
| O7 | C12 | C13 | O8 | 46.4° | 65.0° |
| C12 | O7 | C11 | H19 | 72.4° | 60.0° |
| C12 | O7 | C11 | H20 | 46.7° | 60.0° |
| O7 | C12 | H21 | H22 | 118.0° | 120.0° |
| O7 | C12 | C13 | H23 | 74.2° | 175.0° |
| O7 | C12 | C13 | H24 | 167.0° | 55.0° |
| C12 | C13 | O8 | H23 | 120.6° | 120.0° |
| C12 | C13 | O8 | H24 | 120.6° | 120.0° |
| C13 | C12 | H21 | H22 | 118.0° | 120.0° |
| C12 | C13 | H23 | H24 | 118.2° | 120.0° |
| C12 | C13 | O8 | H28 | 180.0° | 180.0° |
| C3 | O2 | C2 | C1 | 169.6° | 180.0° |
| C3 | O2 | C2 | H3 | 49.2° | 59.9° |
| C3 | O2 | C2 | H4 | 70.0° | 59.9° |
| O2 | C3 | H5 | H6 | 120.9° | 119.9° |
| O8 | C13 | C12 | H21 | 167.1° | 175.0° |
| O8 | C13 | C12 | H22 | 74.2° | 54.9° |
| O8 | C13 | H23 | H24 | 118.2° | 120.0° |
| O2 | C2 | C1 | H3 | 120.4° | 120.0° |
| O2 | C2 | C1 | H4 | 120.4° | 120.0° |
| O2 | C2 | C1 | O1 | 175.2° | 65.0° |
| O2 | C2 | C1 | H1 | 64.5° | 175.0° |
| O2 | C2 | C1 | H2 | 55.0° | 55.0° |
| O2 | C2 | H3 | H4 | 118.8° | 119.9° |
| C2 | O2 | C3 | H5 | 60.6° | 60.0° |
| C2 | O2 | C3 | H6 | 60.0° | 60.0° |
| C2 | C1 | O1 | H1 | 120.2° | 120.0° |
| C2 | C1 | O1 | H2 | 120.2° | 120.0° |
| C2 | C1 | H1 | H2 | 119.3° | 120.0° |
| C1 | C2 | H3 | H4 | 118.8° | 120.0° |
| C2 | C1 | O1 | H25 | 180.0° | 180.0° |
| O1 | C1 | H1 | H2 | 119.3° | 120.0° |
| O1 | C1 | C2 | H3 | 54.8° | 174.9° |
| O1 | C1 | C2 | H4 | 64.4° | 55.0° |
| H1 | C1 | C2 | H3 | 175.0° | 55.0° |
| H1 | C1 | C2 | H4 | 55.8° | 64.9° |
| H1 | C1 | O1 | H25 | 59.8° | 60.0° |
| H2 | C1 | C2 | H3 | 65.4° | 65.0° |
| H2 | C1 | C2 | H4 | 175.4° | 175.1° |
| H2 | C1 | O1 | H25 | 59.7° | 60.0° |
| H9 | C6 | C7 | H11 | 166.8° | 55.0° |
| H9 | C6 | C7 | H12 | 47.6° | 65.0° |
| H10 | C6 | C7 | H11 | 73.8° | 65.0° |
| H10 | C6 | C7 | H12 | 167.1° | 175.0° |
| H11 | C7 | O4 | H26 | 59.5° | 60.0° |
| H12 | C7 | O4 | H26 | 59.6° | 60.0° |
| H15 | C9 | C10 | H17 | 158.2° | 55.0° |
| H15 | C9 | C10 | H18 | 39.3° | 65.0° |
| H16 | C9 | C10 | H17 | 81.0° | 65.0° |
| H16 | C9 | C10 | H18 | 160.1° | 175.0° |
| H17 | C10 | O6 | H27 | 59.4° | 60.0° |
| H18 | C10 | O6 | H27 | 59.5° | 60.0° |
| H21 | C12 | C13 | H23 | 46.5° | 55.0° |
| H21 | C12 | C13 | H24 | 72.3° | 65.0° |
| H22 | C12 | C13 | H23 | 165.1° | 65.0° |
| H22 | C12 | C13 | H24 | 46.3° | 175.0° |
| H23 | C13 | O8 | H28 | 59.4° | 60.0° |
| H24 | C13 | O8 | H28 | 59.4° | 60.0° |
