XSM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAK | BAI | sing | 1.42Å | 1.38Å | |
| BAI | OAL | sing | 1.42Å | 1.39Å | |
| BAI | CAH | sing | 1.57Å | 1.48Å | |
| CAH | CAG | sing | 1.53Å | 1.56Å | |
| CAG | CAD | sing | 1.53Å | 1.55Å | |
| OAC | CAB | doub | 1.21Å | 1.25Å | |
| CAD | CAB | sing | 1.51Å | 1.57Å | |
| CAD | NAF | sing | 1.47Å | 1.48Å | |
| CAB | OAA | sing | 1.34Å | 1.25Å | |
| NAF | CAM | sing | 1.47Å | 1.48Å | |
| CAM | CAN | sing | 1.51Å | 1.54Å | |
| CAO | CAN | doub | 1.35Å | 1.33Å | Aromatic |
| CAO | NAP | sing | 1.37Å | 1.34Å | Aromatic |
| CAN | NAR | sing | 1.34Å | 1.33Å | Aromatic |
| NAP | CAQ | sing | 1.35Å | 1.33Å | Aromatic |
| NAR | CAQ | doub | 1.30Å | 1.34Å | Aromatic |
| CAO | H1 | sing | 1.08Å | 1.08Å | |
| NAP | H2 | sing | 0.97Å | 1.00Å | |
| CAQ | H3 | sing | 1.08Å | 1.08Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAM | H6 | sing | 1.09Å | 1.10Å | |
| NAF | H7 | sing | 1.01Å | 1.00Å | |
| CAD | H9 | sing | 1.09Å | 1.10Å | |
| OAA | H10 | sing | 0.97Å | 0.95Å | |
| CAG | H11 | sing | 1.09Å | 1.10Å | |
| CAG | H12 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.09Å | 1.10Å | |
| CAH | H14 | sing | 1.09Å | 1.10Å | |
| OAL | H15 | sing | 0.97Å | 0.95Å | |
| OAK | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAK | BAI | OAL | 112.1° | 120.0° |
| OAK | BAI | CAH | 112.9° | 120.0° |
| BAI | OAK | H16 | 109.5° | 114.0° |
| OAL | BAI | CAH | 111.7° | 120.0° |
| BAI | OAL | H15 | 109.5° | 114.0° |
| BAI | CAH | CAG | 117.6° | 109.5° |
| BAI | CAH | H13 | 107.4° | 109.5° |
| BAI | CAH | H14 | 107.4° | 109.4° |
| CAH | CAG | CAD | 112.9° | 109.5° |
| CAH | CAG | H11 | 108.6° | 109.5° |
| CAH | CAG | H12 | 108.6° | 109.4° |
| CAG | CAH | H13 | 107.4° | 109.5° |
| CAG | CAH | H14 | 107.4° | 109.5° |
| CAG | CAD | CAB | 108.7° | 109.5° |
| CAG | CAD | NAF | 109.9° | 109.5° |
| CAG | CAD | H9 | 108.8° | 109.5° |
| CAD | CAG | H11 | 108.6° | 109.5° |
| CAD | CAG | H12 | 108.6° | 109.5° |
| OAC | CAB | CAD | 117.6° | 120.0° |
| OAC | CAB | OAA | 124.4° | 120.0° |
| CAB | CAD | NAF | 111.4° | 109.4° |
| CAD | CAB | OAA | 118.0° | 120.0° |
| CAB | CAD | H9 | 108.5° | 109.5° |
| CAD | NAF | CAM | 113.3° | 111.0° |
| CAD | NAF | H7 | 108.5° | 110.9° |
| NAF | CAD | H9 | 109.7° | 109.5° |
| CAB | OAA | H10 | 109.5° | 117.0° |
| NAF | CAM | CAN | 113.2° | 109.5° |
| NAF | CAM | H5 | 108.5° | 109.5° |
| NAF | CAM | H6 | 108.5° | 109.4° |
| CAM | NAF | H7 | 108.5° | 111.0° |
| CAM | CAN | CAO | 124.7° | 126.0° |
| CAM | CAN | NAR | 125.9° | 126.0° |
| CAN | CAM | H5 | 108.6° | 109.4° |
| CAN | CAM | H6 | 108.5° | 109.4° |
| CAN | CAO | NAP | 106.8° | 106.8° |
| CAO | CAN | NAR | 109.5° | 108.0° |
| CAN | CAO | H1 | 126.6° | 126.6° |
| CAO | NAP | CAQ | 108.4° | 107.2° |
| NAP | CAO | H1 | 126.6° | 126.6° |
| CAO | NAP | H2 | 125.8° | 126.4° |
| CAN | NAR | CAQ | 107.0° | 109.3° |
| NAP | CAQ | NAR | 108.4° | 108.7° |
| CAQ | NAP | H2 | 125.8° | 126.4° |
| NAP | CAQ | H3 | 125.8° | 125.7° |
| NAR | CAQ | H3 | 125.8° | 125.6° |
| H5 | CAM | H6 | 109.4° | 109.5° |
| H11 | CAG | H12 | 109.5° | 109.5° |
| H13 | CAH | H14 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAK | BAI | OAL | CAH | 127.8° | 180.0° |
| OAK | BAI | CAH | CAG | 170.1° | 30.0° |
| OAK | BAI | CAH | H13 | 48.9° | 150.0° |
| OAK | BAI | CAH | H14 | 68.7° | 90.0° |
| OAK | BAI | OAL | H15 | 180.0° | 0.1° |
| OAL | BAI | CAH | CAG | 62.5° | 150.0° |
| OAL | BAI | CAH | H13 | 176.3° | 30.0° |
| OAL | BAI | CAH | H14 | 58.6° | 90.0° |
| OAL | BAI | OAK | H16 | 180.0° | 180.0° |
| BAI | CAH | CAG | H13 | 121.2° | 120.0° |
| BAI | CAH | CAG | H14 | 121.2° | 120.0° |
| BAI | CAH | CAG | CAD | 152.5° | 180.0° |
| BAI | CAH | CAG | H11 | 87.0° | 60.0° |
| BAI | CAH | CAG | H12 | 32.0° | 60.0° |
| BAI | CAH | H13 | H14 | 116.3° | 119.9° |
| CAH | BAI | OAL | H15 | 52.2° | 179.9° |
| CAH | BAI | OAK | H16 | 52.8° | 0.0° |
| CAH | CAG | CAD | H11 | 120.5° | 120.0° |
| CAH | CAG | CAD | H12 | 120.5° | 120.0° |
| CAH | CAG | CAD | CAB | 173.6° | 175.0° |
| CAH | CAG | CAD | NAF | 51.5° | 65.0° |
| CAH | CAG | CAD | H9 | 68.6° | 55.0° |
| CAH | CAG | H11 | H12 | 118.5° | 120.0° |
| CAG | CAH | H13 | H14 | 116.3° | 120.0° |
| CAG | CAD | CAB | OAC | 98.7° | 120.0° |
| CAG | CAD | CAB | NAF | 121.2° | 120.0° |
| CAG | CAD | CAB | H9 | 118.1° | 120.0° |
| CAG | CAD | NAF | H9 | 119.5° | 120.1° |
| CAG | CAD | CAB | OAA | 79.4° | 60.1° |
| CAG | CAD | NAF | CAM | 58.2° | 155.0° |
| CAG | CAD | NAF | H7 | 178.7° | 31.1° |
| CAD | CAG | H11 | H12 | 118.4° | 120.1° |
| CAD | CAG | CAH | H13 | 31.3° | 60.0° |
| CAD | CAG | CAH | H14 | 86.4° | 60.0° |
| OAC | CAB | CAD | OAA | 178.1° | 179.9° |
| OAC | CAB | CAD | NAF | 140.2° | 0.0° |
| OAC | CAB | CAD | H9 | 19.4° | 120.0° |
| OAC | CAB | OAA | H10 | 0.0° | 0.1° |
| CAB | CAD | NAF | H9 | 120.1° | 120.0° |
| CAB | CAD | NAF | CAM | 62.3° | 85.0° |
| CAB | CAD | NAF | H7 | 58.3° | 151.1° |
| CAD | CAB | OAA | H10 | 178.0° | 180.0° |
| CAB | CAD | CAG | H11 | 53.0° | 55.0° |
| CAB | CAD | CAG | H12 | 65.9° | 65.0° |
| NAF | CAD | CAB | OAA | 41.7° | 180.0° |
| CAD | NAF | CAM | H7 | 120.6° | 123.9° |
| CAD | NAF | CAM | CAN | 149.8° | 180.0° |
| CAD | NAF | CAM | H5 | 29.2° | 60.0° |
| CAD | NAF | CAM | H6 | 89.6° | 60.0° |
| NAF | CAD | CAG | H11 | 69.0° | 175.0° |
| NAF | CAD | CAG | H12 | 172.0° | 55.0° |
| OAA | CAB | CAD | H9 | 162.5° | 60.0° |
| NAF | CAM | CAN | H5 | 120.6° | 120.1° |
| NAF | CAM | CAN | H6 | 120.6° | 120.0° |
| NAF | CAM | CAN | CAO | 109.0° | 95.0° |
| NAF | CAM | CAN | NAR | 71.2° | 85.0° |
| NAF | CAM | H5 | H6 | 118.3° | 120.0° |
| CAM | NAF | CAD | H9 | 177.7° | 34.9° |
| CAM | CAN | CAO | NAR | 179.8° | 180.0° |
| CAM | CAN | CAO | NAP | 180.0° | 179.9° |
| CAM | CAN | NAR | CAQ | 180.0° | 179.9° |
| CAM | CAN | CAO | H1 | 0.0° | 0.3° |
| CAN | CAM | H5 | H6 | 118.3° | 119.9° |
| CAN | CAM | NAF | H7 | 89.6° | 56.1° |
| CAN | CAO | NAP | H1 | 180.0° | 179.8° |
| CAN | CAO | NAP | CAQ | 0.2° | 0.0° |
| CAO | CAN | NAR | CAQ | 0.2° | 0.0° |
| CAN | CAO | NAP | H2 | 179.9° | 180.0° |
| CAO | CAN | CAM | H5 | 11.5° | 145.0° |
| CAO | CAN | CAM | H6 | 130.4° | 25.0° |
| NAP | CAO | CAN | NAR | 0.2° | 0.0° |
| CAO | NAP | CAQ | H2 | 180.0° | 180.0° |
| CAO | NAP | CAQ | NAR | 0.0° | 0.0° |
| CAO | NAP | CAQ | H3 | 180.0° | 180.0° |
| CAN | NAR | CAQ | NAP | 0.1° | 0.0° |
| NAR | CAN | CAO | H1 | 179.7° | 179.7° |
| CAN | NAR | CAQ | H3 | 179.9° | 180.0° |
| NAR | CAN | CAM | H5 | 168.2° | 35.1° |
| NAR | CAN | CAM | H6 | 49.4° | 155.0° |
| NAP | CAQ | NAR | H3 | 180.0° | 180.0° |
| CAQ | NAP | CAO | H1 | 179.8° | 179.7° |
| NAR | CAQ | NAP | H2 | 180.0° | 180.0° |
| H1 | CAO | NAP | H2 | 0.1° | 0.3° |
| H2 | NAP | CAQ | H3 | 0.0° | 0.0° |
| H5 | CAM | NAF | H7 | 149.8° | 63.9° |
| H6 | CAM | NAF | H7 | 30.9° | 176.1° |
| H7 | NAF | CAD | H9 | 61.8° | 89.0° |
| H9 | CAD | CAG | H11 | 170.9° | 65.0° |
| H9 | CAD | CAG | H12 | 52.0° | 175.0° |
| H11 | CAG | CAH | H13 | 151.8° | 180.0° |
| H11 | CAG | CAH | H14 | 34.1° | 60.0° |
| H12 | CAG | CAH | H13 | 89.2° | 60.1° |
| H12 | CAG | CAH | H14 | 153.1° | 180.0° |
