IAA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C18 | sing | 1.34Å | 1.22Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C18 | O3 | doub | 1.21Å | 1.34Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | O2 | sing | 1.43Å | 1.43Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O2 | N3 | sing | 1.42Å | 1.41Å | |
| N3 | C10 | doub | 1.30Å | 1.31Å | |
| C10 | C9 | sing | 1.49Å | 1.49Å | |
| C10 | C12 | sing | 1.49Å | 1.47Å | |
| C9 | C8 | doub | 1.39Å | 1.36Å | |
| C9 | N2 | sing | 1.34Å | 1.36Å | |
| C8 | C7 | sing | 1.48Å | 1.46Å | |
| C8 | C6 | sing | 1.48Å | 1.45Å | |
| C7 | O1 | doub | 1.22Å | 1.24Å | |
| C7 | N1 | sing | 1.34Å | 1.34Å | |
| N1 | C1 | doub | 1.31Å | 1.29Å | |
| C1 | C2 | sing | 1.52Å | 1.41Å | |
| C1 | C6 | sing | 1.42Å | 1.41Å | |
| C2 | C3 | sing | 1.51Å | 1.44Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.34Å | 1.41Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.38Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.37Å | 1.43Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | C11 | doub | 1.31Å | 1.36Å | |
| C11 | C16 | sing | 1.52Å | 1.39Å | |
| C11 | C12 | sing | 1.42Å | 1.42Å | |
| C16 | C15 | sing | 1.51Å | 1.40Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | doub | 1.34Å | 1.42Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.41Å | 1.40Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.37Å | 1.42Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | O4 | HO4 | 109.5° | 120.0° |
| O4 | C18 | O3 | 119.3° | 120.0° |
| O4 | C18 | C17 | 120.9° | 120.0° |
| O3 | C18 | C17 | 119.7° | 120.0° |
| C18 | C17 | O2 | 108.5° | 109.5° |
| C18 | C17 | H171 | 110.0° | 109.4° |
| C18 | C17 | H172 | 109.8° | 109.5° |
| O2 | C17 | H171 | 110.1° | 109.5° |
| O2 | C17 | H172 | 109.8° | 109.5° |
| C17 | O2 | N3 | 108.2° | 106.8° |
| H171 | C17 | H172 | 108.7° | 109.5° |
| O2 | N3 | C10 | 119.7° | 120.0° |
| N3 | C10 | C9 | 128.2° | 128.3° |
| N3 | C10 | C12 | 127.7° | 128.2° |
| C9 | C10 | C12 | 104.1° | 103.5° |
| C10 | C9 | C8 | 127.7° | 126.3° |
| C10 | C9 | N2 | 108.6° | 107.4° |
| C10 | C12 | C11 | 106.2° | 105.4° |
| C10 | C12 | C13 | 133.0° | 133.5° |
| C8 | C9 | N2 | 123.7° | 126.3° |
| C9 | C8 | C7 | 124.6° | 128.1° |
| C9 | C8 | C6 | 131.4° | 128.1° |
| C9 | N2 | C11 | 110.9° | 113.2° |
| C7 | C8 | C6 | 104.0° | 103.8° |
| C8 | C7 | O1 | 126.7° | 126.2° |
| C8 | C7 | N1 | 107.5° | 107.6° |
| C8 | C6 | C1 | 105.8° | 105.3° |
| C8 | C6 | C5 | 133.0° | 133.6° |
| O1 | C7 | N1 | 125.9° | 126.2° |
| C7 | N1 | C1 | 112.3° | 112.9° |
| N1 | C1 | C2 | 131.2° | 132.3° |
| N1 | C1 | C6 | 110.4° | 110.3° |
| C2 | C1 | C6 | 118.4° | 117.4° |
| C1 | C2 | C3 | 119.7° | 117.3° |
| C1 | C2 | H21 | 103.8° | 107.9° |
| C1 | C2 | H22 | 106.2° | 107.9° |
| C1 | C6 | C5 | 121.2° | 121.0° |
| C3 | C2 | H21 | 103.8° | 107.9° |
| C3 | C2 | H22 | 106.2° | 107.9° |
| C2 | C3 | C4 | 121.0° | 119.3° |
| C2 | C3 | H3 | 119.5° | 120.4° |
| H21 | C2 | H22 | 117.9° | 107.6° |
| C4 | C3 | H3 | 119.5° | 120.4° |
| C3 | C4 | C5 | 118.6° | 122.2° |
| C3 | C4 | H4 | 120.7° | 118.8° |
| C5 | C4 | H4 | 120.7° | 118.9° |
| C4 | C5 | C6 | 121.0° | 122.8° |
| C4 | C5 | H5 | 119.5° | 118.6° |
| C6 | C5 | H5 | 119.5° | 118.6° |
| N2 | C11 | C16 | 129.6° | 132.1° |
| N2 | C11 | C12 | 110.1° | 110.6° |
| C16 | C11 | C12 | 120.3° | 117.3° |
| C11 | C16 | C15 | 118.8° | 117.3° |
| C11 | C16 | H161 | 104.3° | 107.8° |
| C11 | C16 | H162 | 106.5° | 107.9° |
| C11 | C12 | C13 | 120.8° | 121.1° |
| C15 | C16 | H161 | 104.3° | 107.9° |
| C15 | C16 | H162 | 106.5° | 107.9° |
| C16 | C15 | C14 | 121.6° | 119.2° |
| C16 | C15 | H15 | 119.2° | 120.4° |
| H161 | C16 | H162 | 117.1° | 107.6° |
| C14 | C15 | H15 | 119.2° | 120.4° |
| C15 | C14 | C13 | 120.1° | 122.2° |
| C15 | C14 | H14 | 119.9° | 118.9° |
| C13 | C14 | H14 | 119.9° | 118.9° |
| C14 | C13 | C12 | 118.4° | 122.8° |
| C14 | C13 | H13 | 120.8° | 118.6° |
| C12 | C13 | H13 | 120.8° | 118.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C18 | O3 | C17 | 177.9° | 180.0° |
| O4 | C18 | C17 | O2 | 0.2° | 180.0° |
| O4 | C18 | C17 | H171 | 120.6° | 60.0° |
| O4 | C18 | C17 | H172 | 119.8° | 60.0° |
| HO4 | O4 | C18 | O3 | 0.0° | 0.0° |
| HO4 | O4 | C18 | C17 | 177.9° | 180.0° |
| O3 | C18 | C17 | O2 | 177.7° | 0.0° |
| O3 | C18 | C17 | H171 | 57.2° | 120.0° |
| O3 | C18 | C17 | H172 | 62.3° | 120.0° |
| C18 | C17 | O2 | H171 | 120.4° | 120.0° |
| C18 | C17 | O2 | H172 | 120.0° | 120.0° |
| C18 | C17 | H171 | H172 | 120.3° | 120.0° |
| C18 | C17 | O2 | N3 | 174.3° | 180.0° |
| O2 | C17 | H171 | H172 | 120.3° | 120.0° |
| C17 | O2 | N3 | C10 | 175.2° | 180.0° |
| H171 | C17 | O2 | N3 | 53.9° | 60.0° |
| H172 | C17 | O2 | N3 | 65.7° | 60.0° |
| O2 | N3 | C10 | C9 | 174.3° | 179.7° |
| O2 | N3 | C10 | C12 | 2.4° | 0.1° |
| N3 | C10 | C9 | C12 | 177.3° | 179.9° |
| N3 | C10 | C9 | C8 | 2.2° | 0.2° |
| N3 | C10 | C9 | N2 | 176.4° | 179.8° |
| N3 | C10 | C12 | C11 | 176.8° | 179.9° |
| N3 | C10 | C12 | C13 | 2.1° | 0.1° |
| C10 | C9 | C8 | N2 | 178.3° | 179.6° |
| C10 | C9 | C8 | C7 | 176.5° | 171.6° |
| C10 | C9 | C8 | C6 | 3.4° | 8.1° |
| C10 | C9 | N2 | C11 | 1.0° | 0.4° |
| C9 | C10 | C12 | C11 | 0.6° | 0.2° |
| C9 | C10 | C12 | C13 | 179.4° | 179.7° |
| C12 | C10 | C9 | C8 | 179.5° | 180.0° |
| C12 | C10 | C9 | N2 | 0.9° | 0.4° |
| C10 | C12 | C11 | N2 | 0.0° | 0.0° |
| C10 | C12 | C11 | C16 | 178.8° | 180.0° |
| C10 | C12 | C11 | C13 | 179.0° | 179.9° |
| C10 | C12 | C13 | C14 | 178.6° | 180.0° |
| C10 | C12 | C13 | H13 | 1.4° | 0.1° |
| C9 | C8 | C7 | C6 | 180.0° | 179.8° |
| C9 | C8 | C7 | O1 | 0.9° | 0.0° |
| C9 | C8 | C7 | N1 | 179.5° | 179.9° |
| C9 | C8 | C6 | C1 | 179.5° | 179.8° |
| C9 | C8 | C6 | C5 | 0.2° | 0.8° |
| C8 | C9 | N2 | C11 | 179.6° | 180.0° |
| N2 | C9 | C8 | C7 | 1.8° | 8.8° |
| N2 | C9 | C8 | C6 | 178.2° | 171.5° |
| C9 | N2 | C11 | C16 | 179.3° | 179.7° |
| C9 | N2 | C11 | C12 | 0.6° | 0.2° |
| C8 | C7 | O1 | N1 | 179.5° | 179.9° |
| C8 | C7 | N1 | C1 | 0.3° | 0.0° |
| C7 | C8 | C6 | C1 | 0.5° | 0.4° |
| C7 | C8 | C6 | C5 | 179.8° | 179.4° |
| C6 | C8 | C7 | O1 | 179.1° | 179.7° |
| C6 | C8 | C7 | N1 | 0.5° | 0.3° |
| C8 | C6 | C1 | N1 | 0.4° | 0.4° |
| C8 | C6 | C1 | C2 | 179.4° | 179.8° |
| C8 | C6 | C1 | C5 | 179.4° | 179.2° |
| C8 | C6 | C5 | C4 | 179.2° | 179.6° |
| C8 | C6 | C5 | H5 | 0.8° | 0.8° |
| O1 | C7 | N1 | C1 | 179.3° | 180.0° |
| C7 | N1 | C1 | C2 | 179.7° | 179.9° |
| C7 | N1 | C1 | C6 | 0.0° | 0.3° |
| N1 | C1 | C2 | C6 | 179.8° | 179.6° |
| N1 | C1 | C2 | C3 | 179.8° | 180.0° |
| N1 | C1 | C2 | H21 | 64.8° | 58.0° |
| N1 | C1 | C2 | H22 | 60.2° | 58.0° |
| N1 | C1 | C6 | C5 | 179.8° | 179.6° |
| C1 | C2 | C3 | H21 | 115.0° | 122.0° |
| C1 | C2 | C3 | H22 | 120.0° | 122.0° |
| C1 | C2 | H21 | H22 | 117.1° | 116.2° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H21 | 114.9° | 122.3° |
| C6 | C1 | C2 | H22 | 120.1° | 121.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.8° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C3 | C2 | H21 | H22 | 117.0° | 116.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| H21 | C2 | C3 | C4 | 114.8° | 122.0° |
| H21 | C2 | C3 | H3 | 65.3° | 57.9° |
| H22 | C2 | C3 | C4 | 120.2° | 122.0° |
| H22 | C2 | C3 | H3 | 59.7° | 58.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.9° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| H4 | C4 | C5 | C6 | 179.8° | 179.7° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| N2 | C11 | C16 | C12 | 178.6° | 179.9° |
| N2 | C11 | C16 | C15 | 179.1° | 180.0° |
| N2 | C11 | C16 | H161 | 63.6° | 58.1° |
| N2 | C11 | C16 | H162 | 60.9° | 57.9° |
| N2 | C11 | C12 | C13 | 179.0° | 179.9° |
| C11 | C16 | C15 | H161 | 115.6° | 121.9° |
| C11 | C16 | C15 | H162 | 120.0° | 122.1° |
| C11 | C16 | H161 | H162 | 117.3° | 116.2° |
| C11 | C16 | C15 | C14 | 0.7° | 0.0° |
| C11 | C16 | C15 | H15 | 179.3° | 179.9° |
| C16 | C11 | C12 | C13 | 0.2° | 0.0° |
| C12 | C11 | C16 | C15 | 0.5° | 0.0° |
| C12 | C11 | C16 | H161 | 115.1° | 122.0° |
| C12 | C11 | C16 | H162 | 120.5° | 122.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C15 | C16 | H161 | H162 | 117.3° | 116.2° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C16 | C15 | C14 | H14 | 179.4° | 180.0° |
| H161 | C16 | C15 | C14 | 114.9° | 121.9° |
| H161 | C16 | C15 | H15 | 65.1° | 58.0° |
| H162 | C16 | C15 | C14 | 120.7° | 122.0° |
| H162 | C16 | C15 | H15 | 59.3° | 58.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.1° |
| C15 | C14 | C13 | H13 | 179.7° | 180.0° |
| H15 | C15 | C14 | C13 | 179.4° | 180.0° |
| H15 | C15 | C14 | H14 | 0.6° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| H14 | C14 | C13 | C12 | 179.7° | 179.9° |
| H14 | C14 | C13 | H13 | 0.3° | 0.0° |
