FPM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.55Å | 1.53Å | |
| C16 | C15 | sing | 1.55Å | 1.54Å | |
| C17 | O18 | sing | 1.45Å | 1.45Å | |
| O31 | C31 | doub | 1.22Å | 1.27Å | |
| C15 | C14 | sing | 1.54Å | 1.51Å | |
| O18 | C14 | sing | 1.44Å | 1.48Å | |
| C14 | C2 | sing | 1.51Å | 1.55Å | |
| C31 | O32 | sing | 1.35Å | 1.23Å | |
| C31 | C3 | sing | 1.42Å | 1.55Å | |
| C2 | C3 | doub | 1.34Å | 1.35Å | |
| C2 | S1 | sing | 1.77Å | 1.77Å | |
| C3 | N4 | sing | 1.39Å | 1.48Å | |
| S1 | C5 | sing | 1.82Å | 1.82Å | |
| N4 | C7 | sing | 1.36Å | 1.38Å | |
| N4 | C5 | sing | 1.48Å | 1.48Å | |
| O7 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | C6 | sing | 1.51Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.59Å | |
| C6 | C61 | sing | 1.53Å | 1.60Å | |
| C61 | O62 | sing | 1.43Å | 1.47Å | |
| C61 | C62 | sing | 1.53Å | 1.50Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C61 | H61 | sing | 1.09Å | 1.10Å | |
| O62 | HO62 | sing | 0.97Å | 0.95Å | |
| C62 | H162 | sing | 1.09Å | 1.10Å | |
| C62 | H262 | sing | 1.09Å | 1.10Å | |
| C62 | H362 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H115 | sing | 1.09Å | 1.10Å | |
| C15 | H215 | sing | 1.09Å | 1.10Å | |
| C16 | H116 | sing | 1.09Å | 1.10Å | |
| C16 | H216 | sing | 1.09Å | 1.10Å | |
| C17 | H117 | sing | 1.09Å | 1.10Å | |
| C17 | H217 | sing | 1.09Å | 1.10Å | |
| O32 | HO32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 103.5° | 102.1° |
| C16 | C17 | O18 | 107.8° | 103.6° |
| C17 | C16 | H116 | 111.5° | 110.9° |
| C17 | C16 | H216 | 112.8° | 111.0° |
| C16 | C17 | H117 | 110.0° | 110.7° |
| C16 | C17 | H217 | 110.4° | 110.6° |
| C16 | C15 | C14 | 104.4° | 104.2° |
| C16 | C15 | H115 | 111.2° | 110.6° |
| C16 | C15 | H215 | 112.3° | 110.6° |
| C15 | C16 | H116 | 111.5° | 110.9° |
| C15 | C16 | H216 | 112.8° | 110.9° |
| C17 | O18 | C14 | 109.4° | 106.8° |
| O18 | C17 | H117 | 110.0° | 110.5° |
| O18 | C17 | H217 | 110.4° | 110.7° |
| O31 | C31 | O32 | 121.6° | 120.0° |
| O31 | C31 | C3 | 121.2° | 120.0° |
| C15 | C14 | O18 | 105.5° | 107.4° |
| C15 | C14 | C2 | 113.3° | 109.9° |
| C15 | C14 | H14 | 110.9° | 110.0° |
| C14 | C15 | H115 | 111.2° | 110.4° |
| C14 | C15 | H215 | 112.3° | 110.5° |
| O18 | C14 | C2 | 113.1° | 109.8° |
| O18 | C14 | H14 | 111.1° | 109.8° |
| C14 | C2 | C3 | 134.2° | 126.1° |
| C14 | C2 | S1 | 116.9° | 126.2° |
| C2 | C14 | H14 | 103.0° | 109.9° |
| O32 | C31 | C3 | 116.7° | 120.0° |
| C31 | O32 | HO32 | 109.5° | 114.0° |
| C31 | C3 | C2 | 124.9° | 120.3° |
| C31 | C3 | N4 | 120.0° | 120.2° |
| C3 | C2 | S1 | 108.9° | 107.6° |
| C2 | C3 | N4 | 115.1° | 119.5° |
| C2 | S1 | C5 | 97.7° | 95.0° |
| C3 | N4 | C7 | 112.6° | 118.5° |
| C3 | N4 | C5 | 116.0° | 113.5° |
| S1 | C5 | N4 | 102.2° | 104.1° |
| S1 | C5 | C6 | 118.9° | 114.3° |
| S1 | C5 | H5 | 103.3° | 115.4° |
| C7 | N4 | C5 | 93.0° | 94.5° |
| N4 | C7 | O7 | 136.0° | 134.1° |
| N4 | C7 | C6 | 94.8° | 91.8° |
| N4 | C5 | C6 | 86.0° | 86.9° |
| N4 | C5 | H5 | 130.5° | 116.5° |
| O7 | C7 | C6 | 129.2° | 134.1° |
| C7 | C6 | C5 | 86.1° | 86.4° |
| C7 | C6 | C61 | 106.2° | 113.7° |
| C7 | C6 | H6 | 129.3° | 113.8° |
| C5 | C6 | C61 | 120.8° | 113.7° |
| C5 | C6 | H6 | 116.5° | 113.7° |
| C6 | C5 | H5 | 116.4° | 115.8° |
| C6 | C61 | O62 | 119.5° | 109.5° |
| C6 | C61 | C62 | 109.7° | 109.4° |
| C61 | C6 | H6 | 99.6° | 112.9° |
| C6 | C61 | H61 | 103.5° | 109.4° |
| O62 | C61 | C62 | 113.7° | 109.5° |
| O62 | C61 | H61 | 98.3° | 109.5° |
| C61 | O62 | HO62 | 109.5° | 113.9° |
| C62 | C61 | H61 | 110.9° | 109.5° |
| C61 | C62 | H162 | 109.5° | 109.4° |
| C61 | C62 | H262 | 109.4° | 109.5° |
| C61 | C62 | H362 | 109.4° | 109.5° |
| H162 | C62 | H262 | 109.5° | 109.5° |
| H162 | C62 | H362 | 109.4° | 109.5° |
| H262 | C62 | H362 | 109.5° | 109.5° |
| H115 | C15 | H215 | 105.6° | 110.4° |
| H116 | C16 | H216 | 105.0° | 110.8° |
| H117 | C17 | H217 | 108.2° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H116 | 120.0° | 118.2° |
| C17 | C16 | C15 | H216 | 122.2° | 118.2° |
| C16 | C17 | O18 | H117 | 120.0° | 118.6° |
| C16 | C17 | O18 | H217 | 120.6° | 118.6° |
| C17 | C16 | C15 | C14 | 29.2° | 20.9° |
| C16 | C17 | O18 | C14 | 0.5° | 39.9° |
| C17 | C16 | C15 | H115 | 90.8° | 97.8° |
| C17 | C16 | C15 | H215 | 151.1° | 139.6° |
| C17 | C16 | H116 | H216 | 122.4° | 123.7° |
| C16 | C17 | H117 | H217 | 120.7° | 122.9° |
| C15 | C16 | C17 | O18 | 18.7° | 37.0° |
| C16 | C15 | C14 | H115 | 120.0° | 118.7° |
| C16 | C15 | C14 | H215 | 121.9° | 118.8° |
| C16 | C15 | C14 | O18 | 29.4° | 2.0° |
| C16 | C15 | C14 | C2 | 153.7° | 121.4° |
| C16 | C15 | C14 | H14 | 91.0° | 117.5° |
| C16 | C15 | H115 | H215 | 122.1° | 122.7° |
| C15 | C16 | H116 | H216 | 122.4° | 123.6° |
| C15 | C16 | C17 | H117 | 138.6° | 81.5° |
| C15 | C16 | C17 | H217 | 102.0° | 155.6° |
| C17 | O18 | C14 | C15 | 18.3° | 26.4° |
| C17 | O18 | C14 | C2 | 142.7° | 145.8° |
| C17 | O18 | C14 | H14 | 102.1° | 93.2° |
| O18 | C17 | C16 | H116 | 138.6° | 155.2° |
| O18 | C17 | C16 | H216 | 103.5° | 81.2° |
| O18 | C17 | H117 | H217 | 120.7° | 122.9° |
| O31 | C31 | O32 | C3 | 172.9° | 180.0° |
| O31 | C31 | C3 | C2 | 4.7° | 6.1° |
| O31 | C31 | C3 | N4 | 173.6° | 173.9° |
| O31 | C31 | O32 | HO32 | 0.0° | 0.0° |
| C15 | C14 | O18 | C2 | 124.4° | 119.5° |
| C15 | C14 | O18 | H14 | 120.3° | 119.6° |
| C15 | C14 | C2 | H14 | 119.9° | 121.1° |
| C15 | C14 | C2 | C3 | 107.5° | 111.1° |
| C15 | C14 | C2 | S1 | 72.7° | 69.1° |
| C14 | C15 | H115 | H215 | 122.0° | 122.5° |
| C14 | C15 | C16 | H116 | 149.2° | 139.1° |
| C14 | C15 | C16 | H216 | 93.0° | 97.3° |
| O18 | C14 | C2 | H14 | 120.1° | 120.9° |
| O18 | C14 | C2 | C3 | 132.5° | 130.9° |
| O18 | C14 | C2 | S1 | 47.3° | 48.9° |
| O18 | C14 | C15 | H115 | 90.6° | 120.7° |
| O18 | C14 | C15 | H215 | 151.3° | 116.9° |
| C14 | O18 | C17 | H117 | 120.5° | 78.6° |
| C14 | O18 | C17 | H217 | 120.1° | 158.5° |
| C14 | C2 | C3 | C31 | 3.3° | 1.8° |
| C14 | C2 | C3 | S1 | 179.8° | 179.8° |
| C14 | C2 | C3 | N4 | 178.2° | 178.2° |
| C14 | C2 | S1 | C5 | 178.9° | 178.8° |
| C2 | C14 | C15 | H115 | 33.7° | 119.9° |
| C2 | C14 | C15 | H215 | 84.4° | 2.5° |
| O32 | C31 | C3 | C2 | 177.7° | 173.9° |
| O32 | C31 | C3 | N4 | 0.7° | 6.1° |
| C31 | C3 | C2 | N4 | 178.4° | 180.0° |
| C31 | C3 | C2 | S1 | 176.9° | 178.4° |
| C31 | C3 | N4 | C7 | 77.7° | 75.2° |
| C31 | C3 | N4 | C5 | 176.8° | 175.3° |
| C3 | C31 | O32 | HO32 | 172.9° | 180.0° |
| C3 | C2 | S1 | C5 | 0.9° | 1.4° |
| C2 | C3 | N4 | C7 | 103.8° | 104.7° |
| C2 | C3 | N4 | C5 | 1.7° | 4.8° |
| C3 | C2 | C14 | H14 | 12.4° | 10.0° |
| S1 | C2 | C3 | N4 | 1.6° | 1.7° |
| C2 | S1 | C5 | N4 | 0.0° | 3.6° |
| C2 | S1 | C5 | C6 | 92.1° | 96.6° |
| C2 | S1 | C5 | H5 | 137.2° | 125.3° |
| S1 | C2 | C14 | H14 | 167.4° | 169.8° |
| C3 | N4 | C5 | S1 | 0.9° | 5.1° |
| C3 | N4 | C7 | C5 | 119.9° | 119.9° |
| C3 | N4 | C7 | O7 | 58.9° | 64.6° |
| C3 | N4 | C7 | C6 | 122.7° | 115.4° |
| C3 | N4 | C5 | C6 | 119.6° | 119.4° |
| C3 | N4 | C5 | H5 | 118.8° | 123.2° |
| S1 | C5 | N4 | C7 | 116.1° | 118.7° |
| S1 | C5 | N4 | C6 | 118.7° | 114.3° |
| S1 | C5 | N4 | H5 | 119.7° | 128.3° |
| S1 | C5 | C6 | C7 | 99.2° | 108.1° |
| S1 | C5 | C6 | H5 | 124.6° | 137.9° |
| S1 | C5 | C6 | C61 | 154.2° | 137.5° |
| S1 | C5 | C6 | H6 | 33.2° | 6.4° |
| N4 | C7 | O7 | C6 | 177.9° | 179.9° |
| C7 | N4 | C5 | C6 | 2.6° | 4.5° |
| N4 | C7 | C6 | C61 | 118.4° | 118.7° |
| N4 | C7 | C6 | H6 | 124.1° | 110.0° |
| C7 | N4 | C5 | H5 | 124.3° | 112.9° |
| C5 | N4 | C7 | O7 | 178.8° | 175.6° |
| N4 | C5 | C6 | H5 | 133.7° | 118.0° |
| N4 | C5 | C6 | C61 | 104.1° | 118.4° |
| N4 | C5 | C6 | H6 | 134.9° | 110.5° |
| O7 | C7 | C6 | C5 | 178.8° | 175.7° |
| O7 | C7 | C6 | C61 | 60.2° | 61.4° |
| O7 | C7 | C6 | H6 | 57.4° | 69.9° |
| C7 | C6 | C5 | C61 | 106.6° | 114.4° |
| C7 | C6 | C5 | H6 | 132.4° | 114.5° |
| C7 | C6 | C61 | H6 | 135.9° | 131.7° |
| C7 | C6 | C61 | O62 | 76.7° | 158.7° |
| C7 | C6 | C61 | C62 | 57.2° | 81.3° |
| C7 | C6 | C5 | H5 | 136.2° | 114.0° |
| C7 | C6 | C61 | H61 | 175.5° | 38.6° |
| C5 | C6 | C61 | H6 | 128.9° | 131.5° |
| C5 | C6 | C61 | O62 | 171.9° | 61.9° |
| C5 | C6 | C61 | C62 | 38.1° | 178.1° |
| C5 | C6 | C61 | H61 | 80.3° | 58.2° |
| C6 | C61 | O62 | C62 | 132.1° | 119.9° |
| C6 | C61 | O62 | H61 | 110.6° | 120.0° |
| C6 | C61 | C62 | H61 | 113.7° | 119.9° |
| C61 | C6 | C5 | H5 | 29.6° | 0.4° |
| C6 | C61 | O62 | HO62 | 26.1° | 180.0° |
| C6 | C61 | C62 | H162 | 152.7° | 180.0° |
| C6 | C61 | C62 | H262 | 32.6° | 60.0° |
| C6 | C61 | C62 | H362 | 87.4° | 60.0° |
| O62 | C61 | C62 | H61 | 109.6° | 120.1° |
| O62 | C61 | C6 | H6 | 59.2° | 69.6° |
| O62 | C61 | C62 | H162 | 70.6° | 60.0° |
| O62 | C61 | C62 | H262 | 169.4° | 180.0° |
| O62 | C61 | C62 | H362 | 49.4° | 59.9° |
| C62 | C61 | C6 | H6 | 167.0° | 50.4° |
| C62 | C61 | O62 | HO62 | 106.0° | 60.1° |
| C61 | C62 | H162 | H262 | 120.0° | 120.0° |
| C61 | C62 | H162 | H362 | 120.0° | 120.0° |
| C61 | C62 | H262 | H362 | 120.0° | 120.1° |
| H6 | C6 | C5 | H5 | 91.4° | 131.5° |
| H6 | C6 | C61 | H61 | 48.6° | 170.3° |
| H61 | C61 | O62 | HO62 | 136.8° | 60.0° |
| H61 | C61 | C62 | H162 | 39.0° | 60.1° |
| H61 | C61 | C62 | H262 | 81.0° | 59.9° |
| H61 | C61 | C62 | H362 | 159.0° | 180.0° |
| H162 | C62 | H262 | H362 | 120.0° | 120.0° |
| H14 | C14 | C15 | H115 | 148.9° | 1.2° |
| H14 | C14 | C15 | H215 | 30.9° | 123.6° |
| H115 | C15 | C16 | H116 | 29.2° | 20.4° |
| H115 | C15 | C16 | H216 | 147.0° | 144.0° |
| H215 | C15 | C16 | H116 | 88.9° | 102.2° |
| H215 | C15 | C16 | H216 | 28.9° | 21.4° |
| H116 | C16 | C17 | H117 | 101.4° | 36.8° |
| H116 | C16 | C17 | H217 | 18.0° | 86.2° |
| H216 | C16 | C17 | H117 | 16.4° | 160.4° |
| H216 | C16 | C17 | H217 | 135.8° | 37.4° |
