98X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CBO | sing | 1.53Å | 1.54Å | |
| OAF | CAZ | doub | 1.21Å | 1.23Å | |
| CBO | OAW | sing | 1.45Å | 1.45Å | |
| CBO | CAZ | sing | 1.51Å | 1.55Å | |
| CBO | OAV | sing | 1.45Å | 1.43Å | |
| OAW | CBN | sing | 1.42Å | 1.37Å | |
| CAZ | OAI | sing | 1.34Å | 1.22Å | |
| OAV | CBD | sing | 1.42Å | 1.42Å | |
| CBN | CBD | sing | 1.56Å | 1.49Å | |
| CBN | CBJ | sing | 1.52Å | 1.54Å | |
| CBD | CAN | sing | 1.49Å | 1.37Å | |
| CBJ | OAQ | sing | 1.44Å | 1.43Å | |
| CAN | CBA | doub | 1.34Å | 1.40Å | |
| OAQ | CBA | sing | 1.35Å | 1.36Å | |
| CBA | CAY | sing | 1.47Å | 1.40Å | |
| CAY | OAH | doub | 1.22Å | 1.22Å | |
| CAY | OAE | sing | 1.35Å | 1.23Å | |
| OAI | H1 | sing | 0.97Å | 0.95Å | |
| CAC | H2 | sing | 1.09Å | 1.10Å | |
| CAC | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CBN | H5 | sing | 1.09Å | 1.10Å | |
| CBD | H6 | sing | 1.09Å | 1.10Å | |
| CAN | H7 | sing | 1.08Å | 1.08Å | |
| OAE | H8 | sing | 0.97Å | 0.95Å | |
| CBJ | H9 | sing | 1.09Å | 1.10Å | |
| CBJ | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CBO | OAW | 109.7° | 109.7° |
| CAC | CBO | CAZ | 111.9° | 109.6° |
| CAC | CBO | OAV | 111.4° | 109.6° |
| CBO | CAC | H2 | 109.5° | 109.5° |
| CBO | CAC | H3 | 109.5° | 109.4° |
| CBO | CAC | H4 | 109.4° | 109.5° |
| OAF | CAZ | CBO | 118.8° | 120.0° |
| OAF | CAZ | OAI | 124.1° | 120.0° |
| OAW | CBO | CAZ | 107.9° | 109.7° |
| OAW | CBO | OAV | 105.6° | 108.4° |
| CBO | OAW | CBN | 103.8° | 102.9° |
| CAZ | CBO | OAV | 110.2° | 109.7° |
| CBO | CAZ | OAI | 117.1° | 120.0° |
| CBO | OAV | CBD | 102.3° | 105.3° |
| OAW | CBN | CBD | 101.9° | 99.9° |
| OAW | CBN | CBJ | 116.6° | 118.4° |
| OAW | CBN | H5 | 112.4° | 110.4° |
| CAZ | OAI | H1 | 109.5° | 117.0° |
| OAV | CBD | CBN | 96.1° | 101.7° |
| OAV | CBD | CAN | 113.9° | 120.3° |
| OAV | CBD | H6 | 112.7° | 109.5° |
| CBD | CBN | CBJ | 104.8° | 105.8° |
| CBN | CBD | CAN | 107.2° | 106.7° |
| CBD | CBN | H5 | 110.6° | 110.5° |
| CBN | CBD | H6 | 111.7° | 109.4° |
| CBN | CBJ | OAQ | 104.7° | 106.3° |
| CBJ | CBN | H5 | 109.9° | 111.0° |
| CBN | CBJ | H9 | 110.6° | 110.1° |
| CBN | CBJ | H10 | 110.7° | 110.1° |
| CBD | CAN | CBA | 120.1° | 117.8° |
| CAN | CBD | H6 | 113.7° | 108.7° |
| CBD | CAN | H7 | 120.0° | 121.1° |
| CBJ | OAQ | CBA | 117.7° | 120.2° |
| OAQ | CBJ | H9 | 110.6° | 110.1° |
| OAQ | CBJ | H10 | 110.6° | 110.1° |
| CAN | CBA | OAQ | 121.6° | 124.6° |
| CAN | CBA | CAY | 122.0° | 117.6° |
| CBA | CAN | H7 | 119.9° | 121.2° |
| OAQ | CBA | CAY | 116.1° | 117.7° |
| CBA | CAY | OAH | 122.2° | 120.0° |
| CBA | CAY | OAE | 119.9° | 119.9° |
| OAH | CAY | OAE | 117.9° | 120.1° |
| CAY | OAE | H8 | 109.5° | 116.9° |
| H2 | CAC | H3 | 109.5° | 109.5° |
| H2 | CAC | H4 | 109.5° | 109.5° |
| H3 | CAC | H4 | 109.5° | 109.4° |
| H9 | CBJ | H10 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CBO | CAZ | OAF | 59.1° | 125.6° |
| CAC | CBO | OAW | CAZ | 122.1° | 120.5° |
| CAC | CBO | OAW | OAV | 120.1° | 119.7° |
| CAC | CBO | CAZ | OAV | 124.5° | 120.5° |
| CAC | CBO | OAW | CBN | 112.5° | 94.8° |
| CAC | CBO | CAZ | OAI | 123.7° | 54.2° |
| CAC | CBO | OAV | CBD | 145.9° | 124.8° |
| CBO | CAC | H2 | H3 | 120.0° | 120.0° |
| CBO | CAC | H2 | H4 | 120.0° | 120.1° |
| CBO | CAC | H3 | H4 | 120.0° | 120.0° |
| OAF | CAZ | CBO | OAW | 61.6° | 5.1° |
| OAF | CAZ | CBO | OAI | 177.2° | 179.8° |
| OAF | CAZ | CBO | OAV | 176.4° | 114.0° |
| OAF | CAZ | OAI | H1 | 0.0° | 0.0° |
| OAW | CBO | CAZ | OAV | 114.8° | 119.0° |
| OAW | CBO | CAZ | OAI | 115.7° | 174.7° |
| OAW | CBO | OAV | CBD | 26.9° | 5.1° |
| CBO | OAW | CBN | CBD | 37.7° | 41.7° |
| CBO | OAW | CBN | CBJ | 151.1° | 155.8° |
| OAW | CBO | CAC | H2 | 180.0° | 60.0° |
| OAW | CBO | CAC | H3 | 60.0° | 180.0° |
| OAW | CBO | CAC | H4 | 60.0° | 60.0° |
| CBO | OAW | CBN | H5 | 80.7° | 74.7° |
| CAZ | CBO | OAW | CBN | 125.5° | 144.8° |
| CAZ | CBO | OAV | CBD | 89.3° | 114.7° |
| CBO | CAZ | OAI | H1 | 177.1° | 179.8° |
| CAZ | CBO | CAC | H2 | 60.4° | 179.5° |
| CAZ | CBO | CAC | H3 | 59.6° | 59.4° |
| CAZ | CBO | CAC | H4 | 179.6° | 60.5° |
| OAV | CBO | OAW | CBN | 7.6° | 24.9° |
| OAV | CBO | CAZ | OAI | 0.8° | 66.2° |
| CBO | OAV | CBD | CBN | 47.6° | 30.3° |
| CBO | OAV | CBD | CAN | 159.5° | 147.7° |
| OAV | CBO | CAC | H2 | 63.5° | 58.9° |
| OAV | CBO | CAC | H3 | 176.5° | 61.1° |
| OAV | CBO | CAC | H4 | 56.5° | 179.0° |
| CBO | OAV | CBD | H6 | 69.0° | 85.4° |
| OAW | CBN | CBD | OAV | 53.9° | 45.7° |
| OAW | CBN | CBD | CBJ | 121.9° | 123.5° |
| OAW | CBN | CBD | H5 | 119.7° | 116.4° |
| OAW | CBN | CBJ | H5 | 129.4° | 129.2° |
| OAW | CBN | CBD | CAN | 171.3° | 172.5° |
| OAW | CBN | CBJ | OAQ | 178.1° | 175.7° |
| OAW | CBN | CBD | H6 | 63.6° | 70.0° |
| OAW | CBN | CBJ | H9 | 58.8° | 65.1° |
| OAW | CBN | CBJ | H10 | 62.7° | 56.5° |
| OAV | CBD | CBN | CAN | 117.4° | 126.8° |
| OAV | CBD | CBN | H6 | 117.5° | 115.7° |
| OAV | CBD | CBN | CBJ | 175.8° | 169.1° |
| OAV | CBD | CAN | H6 | 131.0° | 127.3° |
| OAV | CBD | CAN | CBA | 138.0° | 147.2° |
| OAV | CBD | CBN | H5 | 65.8° | 70.7° |
| OAV | CBD | CAN | H7 | 42.0° | 32.8° |
| CBD | CBN | CBJ | H5 | 118.8° | 119.9° |
| CBN | CBD | CAN | H6 | 123.9° | 117.9° |
| CBD | CBN | CBJ | OAQ | 70.2° | 64.8° |
| CBN | CBD | CAN | CBA | 32.9° | 32.4° |
| CBN | CBD | CAN | H7 | 147.1° | 147.6° |
| CBD | CBN | CBJ | H9 | 170.6° | 176.0° |
| CBD | CBN | CBJ | H10 | 49.0° | 54.4° |
| CBJ | CBN | CBD | CAN | 66.8° | 64.0° |
| CBN | CBJ | OAQ | H9 | 119.2° | 119.2° |
| CBN | CBJ | OAQ | H10 | 119.2° | 119.2° |
| CBN | CBJ | OAQ | CBA | 39.7° | 35.2° |
| CBJ | CBN | CBD | H6 | 58.3° | 53.4° |
| CBN | CBJ | H9 | H10 | 122.2° | 121.6° |
| CBD | CAN | CBA | H7 | 180.0° | 180.0° |
| CBD | CAN | CBA | OAQ | 1.3° | 1.2° |
| CBD | CAN | CBA | CAY | 174.6° | 178.9° |
| CAN | CBD | CBN | H5 | 51.6° | 56.2° |
| CBJ | OAQ | CBA | CAN | 5.9° | 2.3° |
| CBJ | OAQ | CBA | CAY | 179.6° | 177.8° |
| OAQ | CBJ | CBN | H5 | 48.6° | 55.1° |
| OAQ | CBJ | H9 | H10 | 122.2° | 121.6° |
| CAN | CBA | OAQ | CAY | 173.7° | 179.9° |
| CAN | CBA | CAY | OAH | 172.4° | 0.0° |
| CAN | CBA | CAY | OAE | 7.4° | 180.0° |
| CBA | CAN | CBD | H6 | 91.0° | 85.5° |
| OAQ | CBA | CAY | OAH | 1.2° | 180.0° |
| OAQ | CBA | CAY | OAE | 179.0° | 0.1° |
| OAQ | CBA | CAN | H7 | 178.7° | 178.8° |
| CBA | OAQ | CBJ | H9 | 158.9° | 154.4° |
| CBA | OAQ | CBJ | H10 | 79.6° | 83.9° |
| CBA | CAY | OAH | OAE | 179.8° | 179.9° |
| CAY | CBA | CAN | H7 | 5.4° | 1.1° |
| CBA | CAY | OAE | H8 | 179.8° | 180.0° |
| OAH | CAY | OAE | H8 | 0.0° | 0.1° |
| H2 | CAC | H3 | H4 | 120.0° | 120.0° |
| H5 | CBN | CBD | H6 | 176.7° | 173.6° |
| H5 | CBN | CBJ | H9 | 70.6° | 64.1° |
| H5 | CBN | CBJ | H10 | 167.9° | 174.3° |
| H6 | CBD | CAN | H7 | 89.0° | 94.5° |
