A1I30
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.45Å | 1.45Å | |
| C1 | C5 | sing | 1.51Å | 1.46Å | |
| C1 | C13 | sing | 1.53Å | 1.52Å | |
| O2 | C3 | sing | 1.35Å | 1.36Å | |
| C3 | C4 | sing | 1.47Å | 1.48Å | |
| C3 | O12 | doub | 1.22Å | 1.21Å | |
| C4 | C5 | doub | 1.38Å | 1.33Å | |
| C4 | C6 | sing | 1.46Å | 1.46Å | |
| C5 | O11 | sing | 1.34Å | 1.33Å | |
| C6 | O7 | doub | 1.21Å | 1.23Å | |
| C6 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C17 | sing | 1.53Å | 1.51Å | |
| C8 | O20 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | O15 | sing | 1.34Å | 1.33Å | |
| C14 | O16 | doub | 1.21Å | 1.20Å | |
| O15 | C29 | sing | 1.45Å | 1.45Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H24 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H28 | sing | 1.09Å | 1.10Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| O11 | H26 | sing | 0.97Å | 0.95Å | |
| O20 | H35 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C5 | 103.6° | 106.3° |
| O2 | C1 | C13 | 108.5° | 110.1° |
| C1 | O2 | C3 | 109.0° | 108.6° |
| O2 | C1 | H19 | 110.5° | 110.1° |
| C5 | C1 | C13 | 114.3° | 110.1° |
| C1 | C5 | C4 | 112.0° | 106.3° |
| C1 | C5 | O11 | 120.3° | 126.9° |
| C5 | C1 | H19 | 110.4° | 110.1° |
| C1 | C13 | C14 | 112.1° | 109.5° |
| C13 | C1 | H19 | 109.5° | 110.1° |
| C1 | C13 | H28 | 108.8° | 109.5° |
| C1 | C13 | H27 | 108.8° | 109.5° |
| O2 | C3 | C4 | 109.0° | 110.2° |
| O2 | C3 | O12 | 120.7° | 124.8° |
| C4 | C3 | O12 | 130.3° | 124.9° |
| C3 | C4 | C5 | 106.3° | 108.6° |
| C3 | C4 | C6 | 124.8° | 125.7° |
| C5 | C4 | C6 | 128.8° | 125.7° |
| C4 | C5 | O11 | 127.7° | 126.9° |
| C4 | C6 | O7 | 120.1° | 120.0° |
| C4 | C6 | C10 | 118.7° | 120.0° |
| C5 | O11 | H26 | 109.5° | 117.0° |
| O7 | C6 | C10 | 121.3° | 120.0° |
| C6 | C10 | C9 | 113.4° | 109.5° |
| C6 | C10 | H24 | 108.5° | 109.5° |
| C6 | C10 | H25 | 108.5° | 109.5° |
| C9 | C8 | C17 | 112.6° | 109.5° |
| C9 | C8 | O20 | 109.4° | 109.5° |
| C8 | C9 | C10 | 113.4° | 109.5° |
| C9 | C8 | H21 | 108.1° | 109.5° |
| C8 | C9 | H23 | 108.5° | 109.5° |
| C8 | C9 | H22 | 108.5° | 109.5° |
| C17 | C8 | O20 | 109.1° | 109.4° |
| C8 | C17 | C18 | 114.4° | 109.5° |
| C8 | C17 | H31 | 108.2° | 109.4° |
| C8 | C17 | H30 | 108.2° | 109.5° |
| C17 | C8 | H21 | 108.2° | 109.5° |
| O20 | C8 | H21 | 109.3° | 109.4° |
| C8 | O20 | H35 | 109.5° | 114.0° |
| C9 | C10 | H24 | 108.5° | 109.5° |
| C9 | C10 | H25 | 108.5° | 109.5° |
| C10 | C9 | H23 | 108.5° | 109.5° |
| C10 | C9 | H22 | 108.5° | 109.5° |
| C13 | C14 | O15 | 111.3° | 120.0° |
| C13 | C14 | O16 | 125.0° | 120.0° |
| C14 | C13 | H28 | 108.8° | 109.5° |
| C14 | C13 | H27 | 108.8° | 109.5° |
| O15 | C14 | O16 | 123.6° | 120.0° |
| C14 | O15 | C29 | 116.3° | 117.0° |
| O15 | C29 | H38 | 109.5° | 109.5° |
| O15 | C29 | H37 | 109.5° | 109.5° |
| O15 | C29 | H36 | 109.5° | 109.4° |
| C18 | C17 | H31 | 108.2° | 109.5° |
| C18 | C17 | H30 | 108.2° | 109.5° |
| C17 | C18 | H34 | 109.5° | 109.5° |
| C17 | C18 | H32 | 109.5° | 109.5° |
| C17 | C18 | H33 | 109.5° | 109.5° |
| H24 | C10 | H25 | 109.4° | 109.5° |
| H28 | C13 | H27 | 109.5° | 109.5° |
| H31 | C17 | H30 | 109.5° | 109.4° |
| H34 | C18 | H32 | 109.4° | 109.5° |
| H34 | C18 | H33 | 109.5° | 109.5° |
| H32 | C18 | H33 | 109.5° | 109.4° |
| H38 | C29 | H37 | 109.5° | 109.5° |
| H38 | C29 | H36 | 109.4° | 109.5° |
| H37 | C29 | H36 | 109.5° | 109.4° |
| H23 | C9 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C5 | C13 | 117.8° | 119.2° |
| O2 | C1 | C5 | H19 | 118.3° | 119.2° |
| O2 | C1 | C13 | H19 | 120.6° | 121.6° |
| C1 | O2 | C3 | C4 | 0.1° | 0.0° |
| C1 | O2 | C3 | O12 | 179.7° | 180.0° |
| O2 | C1 | C5 | C4 | 0.2° | 0.0° |
| O2 | C1 | C5 | O11 | 179.3° | 180.0° |
| O2 | C1 | C13 | C14 | 58.6° | 66.4° |
| O2 | C1 | C13 | H28 | 61.8° | 53.6° |
| O2 | C1 | C13 | H27 | 179.0° | 173.6° |
| C5 | C1 | C13 | H19 | 124.4° | 121.6° |
| C5 | C1 | O2 | C3 | 0.0° | 0.0° |
| C1 | C5 | C4 | C3 | 0.3° | 0.0° |
| C1 | C5 | C4 | O11 | 179.5° | 180.0° |
| C1 | C5 | C4 | C6 | 179.5° | 179.9° |
| C5 | C1 | C13 | C14 | 173.6° | 176.7° |
| C5 | C1 | C13 | H28 | 53.2° | 63.3° |
| C5 | C1 | C13 | H27 | 66.0° | 56.7° |
| C1 | C5 | O11 | H26 | 177.3° | 180.0° |
| C13 | C1 | O2 | C3 | 121.8° | 119.2° |
| C13 | C1 | C5 | C4 | 117.6° | 119.2° |
| C13 | C1 | C5 | O11 | 62.8° | 60.8° |
| C1 | C13 | C14 | H28 | 120.4° | 120.0° |
| C1 | C13 | C14 | H27 | 120.4° | 120.0° |
| C1 | C13 | C14 | O15 | 164.9° | 180.0° |
| C1 | C13 | C14 | O16 | 15.4° | 0.0° |
| C1 | C13 | H28 | H27 | 118.8° | 120.0° |
| O2 | C3 | C4 | O12 | 179.8° | 180.0° |
| O2 | C3 | C4 | C5 | 0.3° | 0.0° |
| O2 | C3 | C4 | C6 | 179.5° | 179.9° |
| C3 | O2 | C1 | H19 | 118.2° | 119.2° |
| C3 | C4 | C5 | C6 | 179.8° | 179.9° |
| C3 | C4 | C5 | O11 | 179.2° | 180.0° |
| C3 | C4 | C6 | O7 | 172.5° | 180.0° |
| C3 | C4 | C6 | C10 | 7.6° | 0.1° |
| O12 | C3 | C4 | C5 | 179.5° | 180.0° |
| O12 | C3 | C4 | C6 | 0.7° | 0.1° |
| C5 | C4 | C6 | O7 | 7.8° | 0.1° |
| C5 | C4 | C6 | C10 | 172.1° | 180.0° |
| C4 | C5 | C1 | H19 | 118.5° | 119.2° |
| C4 | C5 | O11 | H26 | 2.1° | 0.0° |
| C6 | C4 | C5 | O11 | 1.0° | 0.1° |
| C4 | C6 | O7 | C10 | 179.9° | 180.0° |
| C4 | C6 | C10 | C9 | 164.7° | 180.0° |
| C4 | C6 | C10 | H24 | 44.1° | 60.0° |
| C4 | C6 | C10 | H25 | 74.7° | 60.0° |
| O11 | C5 | C1 | H19 | 61.1° | 60.8° |
| O7 | C6 | C10 | C9 | 15.2° | 0.0° |
| O7 | C6 | C10 | H24 | 135.8° | 120.0° |
| O7 | C6 | C10 | H25 | 105.4° | 120.0° |
| C6 | C10 | C9 | C8 | 82.0° | 180.0° |
| C6 | C10 | C9 | H24 | 120.6° | 120.0° |
| C6 | C10 | C9 | H25 | 120.6° | 120.0° |
| C6 | C10 | H24 | H25 | 118.2° | 120.0° |
| C6 | C10 | C9 | H23 | 157.4° | 60.0° |
| C6 | C10 | C9 | H22 | 38.6° | 59.9° |
| C9 | C8 | C17 | O20 | 121.7° | 120.0° |
| C9 | C8 | C17 | H21 | 119.4° | 120.1° |
| C9 | C8 | O20 | H21 | 118.2° | 120.0° |
| C8 | C9 | C10 | H23 | 120.6° | 120.1° |
| C8 | C9 | C10 | H22 | 120.6° | 120.1° |
| C9 | C8 | C17 | C18 | 60.0° | 175.0° |
| C8 | C9 | C10 | H24 | 157.4° | 60.0° |
| C8 | C9 | C10 | H25 | 38.6° | 60.0° |
| C9 | C8 | C17 | H31 | 179.2° | 55.0° |
| C9 | C8 | C17 | H30 | 60.7° | 65.0° |
| C8 | C9 | H23 | H22 | 118.2° | 120.0° |
| C9 | C8 | O20 | H35 | 10.6° | 60.0° |
| C17 | C8 | O20 | H21 | 118.2° | 120.0° |
| C17 | C8 | C9 | C10 | 173.5° | 175.0° |
| C8 | C17 | C18 | H31 | 120.7° | 120.0° |
| C8 | C17 | C18 | H30 | 120.7° | 120.1° |
| C8 | C17 | H31 | H30 | 117.8° | 120.0° |
| C8 | C17 | C18 | H34 | 180.0° | 180.0° |
| C8 | C17 | C18 | H32 | 60.0° | 59.9° |
| C8 | C17 | C18 | H33 | 60.0° | 60.0° |
| C17 | C8 | C9 | H23 | 53.0° | 64.9° |
| C17 | C8 | C9 | H22 | 65.9° | 55.0° |
| C17 | C8 | O20 | H35 | 134.2° | 60.0° |
| O20 | C8 | C9 | C10 | 64.9° | 65.0° |
| O20 | C8 | C17 | C18 | 178.3° | 65.0° |
| O20 | C8 | C17 | H31 | 57.5° | 175.0° |
| O20 | C8 | C17 | H30 | 61.0° | 55.0° |
| O20 | C8 | C9 | H23 | 174.5° | 55.0° |
| O20 | C8 | C9 | H22 | 55.7° | 174.9° |
| C9 | C10 | H24 | H25 | 118.2° | 120.0° |
| C10 | C9 | C8 | H21 | 54.1° | 54.9° |
| C10 | C9 | H23 | H22 | 118.2° | 120.0° |
| C13 | C14 | O15 | O16 | 179.7° | 180.0° |
| C13 | C14 | O15 | C29 | 0.3° | 180.0° |
| C14 | C13 | C1 | H19 | 62.0° | 55.1° |
| C14 | C13 | H28 | H27 | 118.8° | 120.0° |
| O15 | C14 | C13 | H28 | 44.5° | 60.0° |
| O15 | C14 | C13 | H27 | 74.7° | 60.0° |
| C14 | O15 | C29 | H38 | 180.0° | 180.0° |
| C14 | O15 | C29 | H37 | 60.0° | 60.0° |
| C14 | O15 | C29 | H36 | 60.0° | 60.0° |
| O16 | C14 | O15 | C29 | 179.4° | 0.0° |
| O16 | C14 | C13 | H28 | 135.8° | 120.0° |
| O16 | C14 | C13 | H27 | 105.0° | 120.0° |
| O15 | C29 | H38 | H37 | 120.0° | 120.0° |
| O15 | C29 | H38 | H36 | 120.0° | 120.0° |
| O15 | C29 | H37 | H36 | 120.0° | 119.9° |
| C18 | C17 | H31 | H30 | 117.8° | 120.0° |
| C17 | C18 | H34 | H32 | 120.0° | 120.1° |
| C17 | C18 | H34 | H33 | 120.0° | 120.0° |
| C17 | C18 | H32 | H33 | 120.0° | 120.0° |
| C18 | C17 | C8 | H21 | 59.4° | 54.9° |
| H19 | C1 | C13 | H28 | 177.6° | 175.1° |
| H19 | C1 | C13 | H27 | 58.3° | 64.9° |
| H24 | C10 | C9 | H23 | 36.8° | 180.0° |
| H24 | C10 | C9 | H22 | 82.0° | 60.1° |
| H25 | C10 | C9 | H23 | 82.0° | 60.0° |
| H25 | C10 | C9 | H22 | 159.2° | 179.9° |
| H31 | C17 | C18 | H34 | 59.3° | 60.0° |
| H31 | C17 | C18 | H32 | 179.3° | 60.0° |
| H31 | C17 | C18 | H33 | 60.7° | 180.0° |
| H31 | C17 | C8 | H21 | 61.4° | 65.1° |
| H30 | C17 | C18 | H34 | 59.3° | 59.9° |
| H30 | C17 | C18 | H32 | 60.7° | 180.0° |
| H30 | C17 | C18 | H33 | 179.3° | 60.1° |
| H30 | C17 | C8 | H21 | 179.9° | 175.0° |
| H34 | C18 | H32 | H33 | 120.0° | 120.0° |
| H38 | C29 | H37 | H36 | 119.9° | 120.0° |
| H21 | C8 | C9 | H23 | 66.5° | 175.0° |
| H21 | C8 | C9 | H22 | 174.6° | 65.1° |
| H21 | C8 | O20 | H35 | 107.6° | 179.9° |
