MOA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C16 | sing | 1.47Å | 1.52Å | |
| C1 | O1 | doub | 1.21Å | 1.19Å | |
| C1 | O2 | sing | 1.34Å | 1.34Å | |
| C2 | C3 | doub | 1.31Å | 1.34Å | |
| C2 | C17 | sing | 1.51Å | 1.50Å | |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C9 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | O5 | sing | 1.34Å | 1.25Å | |
| C6 | O6 | doub | 1.21Å | 1.26Å | |
| C7 | C12 | sing | 1.51Å | 1.49Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C8 | O3 | sing | 1.43Å | 1.44Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.12Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | O2 | sing | 1.45Å | 1.49Å | |
| C10 | H1O1 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | O3 | sing | 1.36Å | 1.39Å | |
| C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | O4 | sing | 1.36Å | 1.41Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| O4 | HO41 | sing | 0.97Å | 0.95Å | |
| O5 | HO51 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C1 | O1 | 131.1° | 124.8° |
| C16 | C1 | O2 | 105.0° | 110.3° |
| C1 | C16 | C11 | 110.1° | 108.1° |
| C1 | C16 | C15 | 129.3° | 132.5° |
| O1 | C1 | O2 | 123.8° | 124.9° |
| C1 | O2 | C10 | 114.4° | 109.0° |
| C3 | C2 | C17 | 121.4° | 120.0° |
| C3 | C2 | H21 | 113.6° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C2 | C3 | C9 | 123.8° | 120.0° |
| C17 | C2 | H21 | 125.0° | 120.0° |
| C2 | C17 | C14 | 112.3° | 109.5° |
| C2 | C17 | H171 | 111.1° | 109.4° |
| C2 | C17 | H172 | 111.1° | 109.5° |
| C4 | C3 | C9 | 116.7° | 120.0° |
| C3 | C4 | C5 | 109.6° | 109.5° |
| C3 | C4 | H41 | 112.2° | 109.5° |
| C3 | C4 | H42 | 112.2° | 109.4° |
| C3 | C9 | H91 | 123.8° | 109.5° |
| C3 | C9 | H92 | 107.1° | 109.5° |
| C3 | C9 | H93 | 107.1° | 109.5° |
| C5 | C4 | H41 | 112.2° | 109.5° |
| C5 | C4 | H42 | 112.2° | 109.5° |
| C4 | C5 | C6 | 112.8° | 109.5° |
| C4 | C5 | H51 | 110.9° | 109.4° |
| C4 | C5 | H52 | 110.9° | 109.5° |
| H41 | C4 | H42 | 98.2° | 109.4° |
| C6 | C5 | H51 | 111.0° | 109.5° |
| C6 | C5 | H52 | 111.0° | 109.4° |
| C5 | C6 | O5 | 118.2° | 120.0° |
| C5 | C6 | O6 | 118.6° | 120.0° |
| H51 | C5 | H52 | 99.4° | 109.4° |
| O5 | C6 | O6 | 123.2° | 120.0° |
| C6 | O5 | HO51 | 118.2° | 120.0° |
| C12 | C7 | H71 | 119.5° | 109.5° |
| C12 | C7 | H72 | 108.6° | 109.4° |
| C12 | C7 | H73 | 108.6° | 109.5° |
| C7 | C12 | C11 | 119.5° | 119.9° |
| C7 | C12 | C13 | 123.1° | 119.9° |
| H71 | C7 | H72 | 108.6° | 109.5° |
| H71 | C7 | H73 | 108.7° | 109.5° |
| H72 | C7 | H73 | 101.4° | 109.5° |
| O3 | C8 | H81 | 113.4° | 109.4° |
| O3 | C8 | H82 | 110.7° | 109.5° |
| O3 | C8 | H83 | 110.7° | 109.5° |
| C8 | O3 | C13 | 113.5° | 106.8° |
| H81 | C8 | H82 | 110.8° | 109.5° |
| H81 | C8 | H83 | 110.7° | 109.4° |
| H82 | C8 | H83 | 99.6° | 109.5° |
| H91 | C9 | H92 | 107.1° | 109.5° |
| H91 | C9 | H93 | 107.2° | 109.5° |
| H92 | C9 | H93 | 102.6° | 109.4° |
| C11 | C10 | O2 | 102.7° | 106.3° |
| C11 | C10 | H1O1 | 114.8° | 110.1° |
| C11 | C10 | H102 | 114.8° | 110.1° |
| C10 | C11 | C12 | 129.1° | 133.2° |
| C10 | C11 | C16 | 107.8° | 106.3° |
| O2 | C10 | H1O1 | 114.8° | 110.0° |
| O2 | C10 | H102 | 114.8° | 110.1° |
| H1O1 | C10 | H102 | 95.7° | 110.2° |
| C12 | C11 | C16 | 123.1° | 120.5° |
| C11 | C12 | C13 | 117.3° | 120.2° |
| C11 | C16 | C15 | 120.6° | 119.4° |
| C12 | C13 | C14 | 120.6° | 120.2° |
| C12 | C13 | O3 | 121.2° | 119.9° |
| C14 | C13 | O3 | 118.1° | 119.9° |
| C13 | C14 | C15 | 121.4° | 120.0° |
| C13 | C14 | C17 | 118.9° | 120.0° |
| C15 | C14 | C17 | 119.5° | 120.0° |
| C14 | C15 | C16 | 116.9° | 119.6° |
| C14 | C15 | O4 | 120.0° | 120.1° |
| C14 | C17 | H171 | 111.2° | 109.5° |
| C14 | C17 | H172 | 111.2° | 109.4° |
| C16 | C15 | O4 | 122.6° | 120.3° |
| C15 | O4 | HO41 | 120.0° | 106.8° |
| H171 | C17 | H172 | 99.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C1 | O1 | O2 | 175.5° | 179.9° |
| C1 | C16 | C11 | C10 | 1.7° | 0.0° |
| C16 | C1 | O2 | C10 | 2.1° | 0.0° |
| C1 | C16 | C11 | C12 | 179.4° | 180.0° |
| C1 | C16 | C11 | C15 | 179.6° | 180.0° |
| C1 | C16 | C15 | C14 | 179.6° | 179.7° |
| C1 | C16 | C15 | O4 | 8.1° | 0.0° |
| O1 | C1 | O2 | C10 | 174.4° | 179.9° |
| O1 | C1 | C16 | C11 | 173.7° | 179.9° |
| O1 | C1 | C16 | C15 | 6.8° | 0.0° |
| C1 | O2 | C10 | C11 | 1.1° | 0.0° |
| C1 | O2 | C10 | H1O1 | 126.4° | 119.2° |
| C1 | O2 | C10 | H102 | 124.1° | 119.2° |
| O2 | C1 | C16 | C11 | 2.4° | 0.0° |
| O2 | C1 | C16 | C15 | 177.1° | 180.0° |
| C3 | C2 | C17 | H21 | 180.0° | 180.0° |
| C2 | C3 | C4 | C9 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 101.3° | 90.0° |
| C2 | C3 | C4 | H41 | 24.0° | 149.9° |
| C2 | C3 | C4 | H42 | 133.4° | 30.0° |
| C2 | C3 | C9 | H91 | 179.9° | 5.3° |
| C2 | C3 | C9 | H92 | 54.8° | 114.7° |
| C2 | C3 | C9 | H93 | 54.7° | 125.3° |
| C3 | C2 | C17 | C14 | 125.7° | 126.8° |
| C3 | C2 | C17 | H171 | 0.4° | 113.2° |
| C3 | C2 | C17 | H172 | 109.1° | 6.8° |
| C17 | C2 | C3 | C4 | 175.5° | 172.6° |
| C17 | C2 | C3 | C9 | 3.7° | 7.4° |
| C2 | C17 | C14 | C13 | 112.8° | 90.5° |
| C2 | C17 | C14 | C15 | 72.3° | 90.1° |
| C2 | C17 | C14 | H171 | 125.3° | 120.0° |
| C2 | C17 | C14 | H172 | 125.2° | 120.0° |
| C2 | C17 | H171 | H172 | 117.0° | 120.0° |
| H21 | C2 | C3 | C4 | 4.5° | 7.4° |
| H21 | C2 | C3 | C9 | 176.2° | 172.6° |
| H21 | C2 | C17 | C14 | 54.4° | 53.2° |
| H21 | C2 | C17 | H171 | 179.7° | 66.8° |
| H21 | C2 | C17 | H172 | 70.9° | 173.2° |
| C3 | C4 | C5 | H41 | 125.3° | 120.1° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 118.0° | 119.9° |
| C3 | C4 | C5 | C6 | 74.1° | 180.0° |
| C3 | C4 | C5 | H51 | 160.6° | 59.9° |
| C3 | C4 | C5 | H52 | 51.2° | 60.0° |
| C4 | C3 | C9 | H91 | 0.8° | 174.7° |
| C4 | C3 | C9 | H92 | 126.0° | 65.3° |
| C4 | C3 | C9 | H93 | 124.6° | 54.7° |
| C9 | C3 | C4 | C5 | 78.0° | 90.0° |
| C9 | C3 | C4 | H41 | 156.7° | 30.1° |
| C9 | C3 | C4 | H42 | 47.3° | 150.0° |
| C3 | C9 | H91 | H92 | 125.2° | 120.0° |
| C3 | C9 | H91 | H93 | 125.3° | 120.0° |
| C3 | C9 | H92 | H93 | 112.6° | 120.0° |
| C5 | C4 | H41 | H42 | 118.1° | 120.0° |
| C4 | C5 | C6 | H51 | 125.2° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 116.8° | 120.0° |
| C4 | C5 | C6 | O5 | 67.4° | 180.0° |
| C4 | C5 | C6 | O6 | 112.2° | 0.0° |
| H41 | C4 | C5 | C6 | 51.2° | 60.0° |
| H41 | C4 | C5 | H51 | 74.1° | 180.0° |
| H41 | C4 | C5 | H52 | 176.5° | 60.0° |
| H42 | C4 | C5 | C6 | 160.6° | 60.0° |
| H42 | C4 | C5 | H51 | 35.3° | 60.1° |
| H42 | C4 | C5 | H52 | 74.1° | 180.0° |
| C6 | C5 | H51 | H52 | 116.9° | 120.0° |
| C5 | C6 | O5 | O6 | 179.6° | 180.0° |
| C5 | C6 | O5 | HO51 | 180.0° | 180.0° |
| H51 | C5 | C6 | O5 | 57.9° | 60.0° |
| H51 | C5 | C6 | O6 | 122.5° | 120.0° |
| H52 | C5 | C6 | O5 | 167.4° | 60.0° |
| H52 | C5 | C6 | O6 | 13.0° | 120.0° |
| O6 | C6 | O5 | HO51 | 0.4° | 0.0° |
| C12 | C7 | H71 | H72 | 125.2° | 120.0° |
| C12 | C7 | H71 | H73 | 125.3° | 120.0° |
| C12 | C7 | H72 | H73 | 114.3° | 120.0° |
| C7 | C12 | C11 | C10 | 0.0° | 0.0° |
| C7 | C12 | C11 | C13 | 177.4° | 179.9° |
| C7 | C12 | C11 | C16 | 177.1° | 180.0° |
| C7 | C12 | C13 | C14 | 177.9° | 179.7° |
| C7 | C12 | C13 | O3 | 2.4° | 0.0° |
| H71 | C7 | H72 | H73 | 114.4° | 120.0° |
| H71 | C7 | C12 | C11 | 180.0° | 90.0° |
| H71 | C7 | C12 | C13 | 2.8° | 90.0° |
| H72 | C7 | C12 | C11 | 54.8° | 30.0° |
| H72 | C7 | C12 | C13 | 128.0° | 150.1° |
| H73 | C7 | C12 | C11 | 54.7° | 150.0° |
| H73 | C7 | C12 | C13 | 122.6° | 30.1° |
| O3 | C8 | H81 | H82 | 125.3° | 120.0° |
| O3 | C8 | H81 | H83 | 125.2° | 120.0° |
| O3 | C8 | H82 | H83 | 116.5° | 120.0° |
| C8 | O3 | C13 | C12 | 81.9° | 89.9° |
| C8 | O3 | C13 | C14 | 93.8° | 90.3° |
| H81 | C8 | H82 | H83 | 116.7° | 120.0° |
| H81 | C8 | O3 | C13 | 180.0° | 180.0° |
| H82 | C8 | O3 | C13 | 54.7° | 60.0° |
| H83 | C8 | O3 | C13 | 54.8° | 60.1° |
| H91 | C9 | H92 | H93 | 112.7° | 120.0° |
| C11 | C10 | O2 | H1O1 | 125.3° | 119.2° |
| C11 | C10 | O2 | H102 | 125.2° | 119.2° |
| C11 | C10 | H1O1 | H102 | 120.7° | 121.6° |
| C10 | C11 | C12 | C16 | 177.1° | 180.0° |
| C10 | C11 | C12 | C13 | 177.5° | 180.0° |
| C10 | C11 | C16 | C15 | 177.8° | 180.0° |
| O2 | C10 | H1O1 | H102 | 120.7° | 121.5° |
| O2 | C10 | C11 | C12 | 177.9° | 180.0° |
| O2 | C10 | C11 | C16 | 0.5° | 0.0° |
| H1O1 | C10 | C11 | C12 | 52.7° | 60.9° |
| H1O1 | C10 | C11 | C16 | 124.8° | 119.1° |
| H102 | C10 | C11 | C12 | 56.8° | 60.8° |
| H102 | C10 | C11 | C16 | 125.7° | 119.2° |
| C11 | C12 | C13 | C14 | 0.6° | 0.2° |
| C11 | C12 | C13 | O3 | 174.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.0° |
| C16 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | C16 | C15 | C14 | 0.9° | 0.3° |
| C11 | C16 | C15 | O4 | 171.4° | 180.0° |
| C12 | C13 | C14 | O3 | 175.7° | 179.7° |
| C12 | C13 | C14 | C15 | 1.8° | 0.6° |
| C12 | C13 | C14 | C17 | 173.0° | 180.0° |
| C13 | C14 | C15 | C17 | 174.8° | 179.4° |
| C13 | C14 | C15 | C16 | 1.9° | 0.6° |
| C13 | C14 | C15 | O4 | 170.6° | 179.7° |
| C13 | C14 | C17 | H171 | 12.5° | 29.4° |
| C13 | C14 | C17 | H172 | 122.0° | 149.4° |
| O3 | C13 | C14 | C15 | 173.9° | 179.7° |
| O3 | C13 | C14 | C17 | 11.3° | 0.3° |
| C14 | C15 | C16 | O4 | 172.3° | 179.7° |
| C15 | C14 | C17 | H171 | 162.4° | 150.0° |
| C15 | C14 | C17 | H172 | 52.9° | 30.0° |
| C14 | C15 | O4 | HO41 | 180.0° | 89.7° |
| C17 | C14 | C15 | C16 | 172.9° | 180.0° |
| C17 | C14 | C15 | O4 | 14.6° | 0.3° |
| C14 | C17 | H171 | H172 | 117.1° | 120.0° |
| C16 | C15 | O4 | HO41 | 7.9° | 90.0° |
