XD2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAH | doub | 1.38Å | 1.35Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.37Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAZ | doub | 1.38Å | 1.35Å | Aromatic |
| CAK | CAZ | sing | 1.38Å | 1.37Å | Aromatic |
| CAZ | CBB | sing | 1.51Å | 1.50Å | |
| CAA | NBE | sing | 1.47Å | 1.53Å | |
| OAF | CBB | sing | 1.43Å | 1.39Å | |
| CBB | CAW | sing | 1.51Å | 1.54Å | |
| SAT | CAM | sing | 1.81Å | 1.82Å | |
| SAT | CBA | sing | 1.76Å | 1.82Å | |
| CAM | CAX | sing | 1.51Å | 1.50Å | |
| NBE | CBA | sing | 1.35Å | 1.32Å | Aromatic |
| NBE | NAQ | sing | 1.41Å | 1.21Å | Aromatic |
| CBA | NAP | doub | 1.32Å | 1.32Å | Aromatic |
| CAN | CAX | sing | 1.50Å | 1.54Å | |
| CAN | SAU | sing | 1.82Å | 1.81Å | |
| CAW | NAR | sing | 1.35Å | 1.33Å | |
| CAW | OAC | doub | 1.21Å | 1.22Å | |
| CAX | CAY | doub | 1.31Å | 1.37Å | |
| NAQ | NAO | doub | 1.29Å | 1.21Å | Aromatic |
| NAR | CBC | sing | 1.46Å | 1.46Å | |
| OAE | CAV | doub | 1.22Å | 1.14Å | |
| NAP | NAO | sing | 1.28Å | 1.23Å | Aromatic |
| CAY | CAV | sing | 1.47Å | 1.46Å | |
| CAY | NAS | sing | 1.39Å | 1.29Å | |
| CAV | OAB | sing | 1.35Å | 1.13Å | |
| SAU | CBD | sing | 1.82Å | 1.78Å | |
| OAD | CAL | doub | 1.21Å | 1.38Å | |
| CBC | CBD | sing | 1.53Å | 1.49Å | |
| CBC | CAL | sing | 1.51Å | 1.49Å | |
| NAS | CBD | sing | 1.47Å | 1.42Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| OAB | H4 | sing | 0.97Å | 0.95Å | |
| OAF | H6 | sing | 0.97Å | 0.95Å | |
| CAG | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAN | H16 | sing | 1.09Å | 1.10Å | |
| CAN | H17 | sing | 1.09Å | 1.10Å | |
| NAR | H18 | sing | 0.97Å | 1.00Å | |
| CBB | H20 | sing | 1.09Å | 1.10Å | |
| CBC | H21 | sing | 1.09Å | 1.10Å | |
| CBD | H22 | sing | 1.09Å | 1.10Å | |
| NAS | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAG | CAI | 117.1° | 120.0° |
| CAG | CAH | CAJ | 122.9° | 120.0° |
| CAH | CAG | H7 | 121.4° | 120.0° |
| CAG | CAH | H8 | 118.6° | 120.0° |
| CAG | CAI | CAK | 120.2° | 119.9° |
| CAI | CAG | H7 | 121.4° | 119.9° |
| CAG | CAI | H9 | 119.9° | 120.1° |
| CAH | CAJ | CAZ | 120.0° | 120.0° |
| CAJ | CAH | H8 | 118.6° | 120.0° |
| CAH | CAJ | H10 | 120.0° | 120.0° |
| CAI | CAK | CAZ | 122.4° | 120.1° |
| CAK | CAI | H9 | 119.9° | 120.0° |
| CAI | CAK | H11 | 118.8° | 120.0° |
| CAJ | CAZ | CAK | 117.4° | 119.9° |
| CAJ | CAZ | CBB | 121.1° | 120.0° |
| CAZ | CAJ | H10 | 119.9° | 120.0° |
| CAK | CAZ | CBB | 121.5° | 120.0° |
| CAZ | CAK | H11 | 118.8° | 120.0° |
| CAZ | CBB | OAF | 110.2° | 109.5° |
| CAZ | CBB | CAW | 113.6° | 109.5° |
| CAZ | CBB | H20 | 106.4° | 109.5° |
| CAA | NBE | CBA | 124.7° | 127.4° |
| CAA | NBE | NAQ | 128.0° | 127.4° |
| NBE | CAA | H1 | 109.5° | 109.5° |
| NBE | CAA | H2 | 109.5° | 109.4° |
| NBE | CAA | H3 | 109.5° | 109.4° |
| OAF | CBB | CAW | 112.5° | 109.4° |
| CBB | OAF | H6 | 109.5° | 114.0° |
| OAF | CBB | H20 | 107.7° | 109.5° |
| CBB | CAW | NAR | 114.9° | 120.0° |
| CBB | CAW | OAC | 120.0° | 120.0° |
| CAW | CBB | H20 | 105.9° | 109.5° |
| CAM | SAT | CBA | 106.0° | 100.0° |
| SAT | CAM | CAX | 112.9° | 109.4° |
| SAT | CAM | H14 | 108.6° | 109.5° |
| SAT | CAM | H15 | 108.6° | 109.5° |
| SAT | CBA | NBE | 125.5° | 126.5° |
| SAT | CBA | NAP | 128.5° | 126.5° |
| CAM | CAX | CAN | 118.2° | 117.2° |
| CAM | CAX | CAY | 119.0° | 117.2° |
| CAX | CAM | H14 | 108.6° | 109.5° |
| CAX | CAM | H15 | 108.6° | 109.5° |
| CBA | NBE | NAQ | 107.2° | 105.2° |
| NBE | CBA | NAP | 106.0° | 107.1° |
| NBE | NAQ | NAO | 108.9° | 106.8° |
| CBA | NAP | NAO | 103.7° | 110.5° |
| CAX | CAN | SAU | 112.2° | 109.4° |
| CAN | CAX | CAY | 122.7° | 125.6° |
| CAX | CAN | H16 | 108.8° | 109.5° |
| CAX | CAN | H17 | 108.8° | 109.5° |
| CAN | SAU | CBD | 98.9° | 101.2° |
| SAU | CAN | H16 | 108.8° | 109.5° |
| SAU | CAN | H17 | 108.8° | 109.5° |
| NAR | CAW | OAC | 124.4° | 120.0° |
| CAW | NAR | CBC | 121.6° | 120.0° |
| CAW | NAR | H18 | 119.2° | 120.0° |
| CAX | CAY | CAV | 117.6° | 116.4° |
| CAX | CAY | NAS | 123.7° | 127.3° |
| NAQ | NAO | NAP | 114.1° | 110.3° |
| NAR | CBC | CBD | 110.1° | 109.5° |
| NAR | CBC | CAL | 114.6° | 109.5° |
| CBC | NAR | H18 | 119.2° | 120.0° |
| NAR | CBC | H21 | 108.2° | 109.5° |
| OAE | CAV | CAY | 121.8° | 120.0° |
| OAE | CAV | OAB | 120.8° | 120.0° |
| CAV | CAY | NAS | 118.6° | 116.4° |
| CAY | CAV | OAB | 117.0° | 120.0° |
| CAY | NAS | CBD | 128.5° | 120.9° |
| CAY | NAS | H5 | 104.5° | 119.5° |
| CAV | OAB | H4 | 109.5° | 117.0° |
| SAU | CBD | CBC | 122.9° | 109.9° |
| SAU | CBD | NAS | 115.5° | 107.2° |
| SAU | CBD | H22 | 101.3° | 110.0° |
| OAD | CAL | CBC | 109.6° | 120.0° |
| OAD | CAL | H12 | 125.2° | 120.0° |
| CBD | CBC | CAL | 108.2° | 109.5° |
| CBC | CBD | NAS | 107.0° | 109.9° |
| CBD | CBC | H21 | 107.8° | 109.4° |
| CBC | CBD | H22 | 103.6° | 110.0° |
| CBC | CAL | H12 | 125.2° | 120.0° |
| CAL | CBC | H21 | 107.8° | 109.5° |
| NAS | CBD | H22 | 104.1° | 109.9° |
| CBD | NAS | H5 | 104.5° | 119.6° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H14 | CAM | H15 | 109.5° | 109.5° |
| H16 | CAN | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAG | CAI | H7 | 180.0° | 179.6° |
| CAG | CAH | CAJ | H8 | 180.0° | 179.8° |
| CAH | CAG | CAI | CAK | 0.2° | 0.1° |
| CAG | CAH | CAJ | CAZ | 1.4° | 0.1° |
| CAH | CAG | CAI | H9 | 179.9° | 179.9° |
| CAG | CAH | CAJ | H10 | 178.6° | 180.0° |
| CAI | CAG | CAH | CAJ | 1.2° | 0.1° |
| CAG | CAI | CAK | H9 | 180.0° | 180.0° |
| CAG | CAI | CAK | CAZ | 1.3° | 0.1° |
| CAI | CAG | CAH | H8 | 178.8° | 180.0° |
| CAG | CAI | CAK | H11 | 178.7° | 179.9° |
| CAH | CAJ | CAZ | H10 | 180.0° | 179.9° |
| CAH | CAJ | CAZ | CAK | 0.2° | 0.1° |
| CAH | CAJ | CAZ | CBB | 178.5° | 180.0° |
| CAJ | CAH | CAG | H7 | 178.8° | 179.8° |
| CAI | CAK | CAZ | CAJ | 1.1° | 0.0° |
| CAI | CAK | CAZ | H11 | 180.0° | 180.0° |
| CAI | CAK | CAZ | CBB | 179.8° | 179.9° |
| CAK | CAI | CAG | H7 | 179.8° | 179.7° |
| CAJ | CAZ | CAK | CBB | 178.7° | 179.9° |
| CAJ | CAZ | CBB | OAF | 116.7° | 145.1° |
| CAJ | CAZ | CBB | CAW | 116.0° | 95.0° |
| CAZ | CAJ | CAH | H8 | 178.6° | 179.9° |
| CAJ | CAZ | CAK | H11 | 178.9° | 180.0° |
| CAJ | CAZ | CBB | H20 | 0.2° | 25.1° |
| CAK | CAZ | CBB | OAF | 62.0° | 35.0° |
| CAK | CAZ | CBB | CAW | 65.4° | 84.9° |
| CAZ | CAK | CAI | H9 | 178.7° | 180.0° |
| CAK | CAZ | CAJ | H10 | 179.8° | 180.0° |
| CAK | CAZ | CBB | H20 | 178.5° | 155.0° |
| CAZ | CBB | OAF | CAW | 128.0° | 120.0° |
| CAZ | CBB | OAF | H20 | 115.6° | 120.0° |
| CAZ | CBB | CAW | H20 | 116.4° | 120.0° |
| CAZ | CBB | CAW | NAR | 91.4° | 65.0° |
| CAZ | CBB | CAW | OAC | 97.1° | 115.0° |
| CAZ | CBB | OAF | H6 | 115.6° | 60.0° |
| CBB | CAZ | CAJ | H10 | 1.5° | 0.1° |
| CBB | CAZ | CAK | H11 | 0.2° | 0.1° |
| CAA | NBE | CBA | SAT | 0.8° | 0.1° |
| CAA | NBE | CBA | NAQ | 177.5° | 179.9° |
| CAA | NBE | CBA | NAP | 179.6° | 179.9° |
| CAA | NBE | NAQ | NAO | 179.3° | 180.0° |
| NBE | CAA | H1 | H2 | 120.0° | 119.9° |
| NBE | CAA | H1 | H3 | 120.0° | 120.0° |
| NBE | CAA | H2 | H3 | 120.0° | 119.9° |
| OAF | CBB | CAW | H20 | 117.4° | 120.0° |
| OAF | CBB | CAW | NAR | 142.4° | 175.0° |
| OAF | CBB | CAW | OAC | 29.1° | 4.9° |
| CBB | CAW | NAR | OAC | 171.1° | 179.9° |
| CBB | CAW | NAR | CBC | 175.5° | 180.0° |
| CAW | CBB | OAF | H6 | 12.4° | 60.0° |
| CBB | CAW | NAR | H18 | 4.5° | 0.0° |
| SAT | CAM | CAX | H14 | 120.5° | 120.0° |
| SAT | CAM | CAX | H15 | 120.5° | 120.0° |
| CAM | SAT | CBA | NBE | 128.4° | 180.0° |
| CAM | SAT | CBA | NAP | 52.1° | 0.0° |
| SAT | CAM | CAX | CAN | 40.7° | 78.6° |
| SAT | CAM | CAX | CAY | 143.0° | 101.4° |
| SAT | CAM | H14 | H15 | 118.4° | 120.0° |
| CBA | SAT | CAM | CAX | 100.3° | 180.0° |
| SAT | CBA | NBE | NAP | 179.6° | 180.0° |
| SAT | CBA | NBE | NAQ | 178.3° | 180.0° |
| SAT | CBA | NAP | NAO | 179.0° | 179.9° |
| CBA | SAT | CAM | H14 | 20.2° | 60.0° |
| CBA | SAT | CAM | H15 | 139.1° | 60.0° |
| CAM | CAX | CAN | CAY | 176.2° | 180.0° |
| CAM | CAX | CAN | SAU | 153.3° | 158.7° |
| CAM | CAX | CAY | CAV | 4.2° | 0.9° |
| CAM | CAX | CAY | NAS | 179.4° | 179.2° |
| CAX | CAM | H14 | H15 | 118.4° | 120.0° |
| CAM | CAX | CAN | H16 | 86.3° | 81.3° |
| CAM | CAX | CAN | H17 | 32.8° | 38.8° |
| CBA | NBE | NAQ | NAO | 1.9° | 0.0° |
| NBE | CBA | NAP | NAO | 1.5° | 0.0° |
| CBA | NBE | CAA | H1 | 176.9° | 90.0° |
| CBA | NBE | CAA | H2 | 63.0° | 150.0° |
| CBA | NBE | CAA | H3 | 57.0° | 30.0° |
| NAQ | NBE | CBA | NAP | 2.1° | 0.0° |
| NBE | NAQ | NAO | NAP | 1.0° | 0.0° |
| NAQ | NBE | CAA | H1 | 0.0° | 89.9° |
| NAQ | NBE | CAA | H2 | 120.0° | 30.1° |
| NAQ | NBE | CAA | H3 | 120.0° | 150.1° |
| CBA | NAP | NAO | NAQ | 0.4° | 0.0° |
| CAX | CAN | SAU | H16 | 120.4° | 120.0° |
| CAX | CAN | SAU | H17 | 120.4° | 120.0° |
| CAN | CAX | CAY | CAV | 179.6° | 179.1° |
| CAN | CAX | CAY | NAS | 4.4° | 0.8° |
| CAX | CAN | SAU | CBD | 43.5° | 45.2° |
| CAN | CAX | CAM | H14 | 161.2° | 161.4° |
| CAN | CAX | CAM | H15 | 79.8° | 41.4° |
| CAX | CAN | H16 | H17 | 118.7° | 120.0° |
| SAU | CAN | CAX | CAY | 30.5° | 21.3° |
| CAN | SAU | CBD | CBC | 92.3° | 175.7° |
| CAN | SAU | CBD | NAS | 41.5° | 56.3° |
| SAU | CAN | H16 | H17 | 118.7° | 120.0° |
| CAN | SAU | CBD | H22 | 153.3° | 63.2° |
| CAW | NAR | CBC | H18 | 180.0° | 180.0° |
| CAW | NAR | CBC | CBD | 88.9° | 155.0° |
| CAW | NAR | CBC | CAL | 148.9° | 85.0° |
| NAR | CAW | CBB | H20 | 25.0° | 55.0° |
| CAW | NAR | CBC | H21 | 28.6° | 35.0° |
| OAC | CAW | NAR | CBC | 4.4° | 0.0° |
| OAC | CAW | NAR | H18 | 175.6° | 179.9° |
| OAC | CAW | CBB | H20 | 146.5° | 124.9° |
| CAX | CAY | CAV | OAE | 10.6° | 92.5° |
| CAX | CAY | CAV | NAS | 175.4° | 179.9° |
| CAX | CAY | CAV | OAB | 176.5° | 87.5° |
| CAX | CAY | NAS | CBD | 0.2° | 14.7° |
| CAY | CAX | CAM | H14 | 22.5° | 18.6° |
| CAY | CAX | CAM | H15 | 96.5° | 138.6° |
| CAY | CAX | CAN | H16 | 89.9° | 98.8° |
| CAY | CAX | CAN | H17 | 150.9° | 141.2° |
| CAX | CAY | NAS | H5 | 122.3° | 165.3° |
| NAR | CBC | CBD | SAU | 44.1° | 62.3° |
| NAR | CBC | CAL | OAD | 19.0° | 0.0° |
| NAR | CBC | CBD | CAL | 125.9° | 120.0° |
| NAR | CBC | CBD | H21 | 117.8° | 120.0° |
| NAR | CBC | CAL | H21 | 120.4° | 120.0° |
| NAR | CBC | CBD | NAS | 93.0° | 180.0° |
| NAR | CBC | CAL | H12 | 161.0° | 180.0° |
| NAR | CBC | CBD | H22 | 157.4° | 58.9° |
| OAE | CAV | CAY | OAB | 172.9° | 179.9° |
| OAE | CAV | CAY | NAS | 174.0° | 87.5° |
| OAE | CAV | OAB | H4 | 0.0° | 0.0° |
| CAV | CAY | NAS | CBD | 175.4° | 165.2° |
| CAY | CAV | OAB | H4 | 173.0° | 180.0° |
| CAV | CAY | NAS | H5 | 52.9° | 14.8° |
| NAS | CAY | CAV | OAB | 1.1° | 92.6° |
| CAY | NAS | CBD | SAU | 24.1° | 44.7° |
| CAY | NAS | CBD | CBC | 116.7° | 164.1° |
| CAY | NAS | CBD | H5 | 122.5° | 180.0° |
| CAY | NAS | CBD | H22 | 134.1° | 74.7° |
| SAU | CBD | CBC | NAS | 137.1° | 117.7° |
| SAU | CBD | CBC | H22 | 113.3° | 121.2° |
| SAU | CBD | CBC | CAL | 170.1° | 57.7° |
| SAU | CBD | NAS | H22 | 110.0° | 119.5° |
| CBD | SAU | CAN | H16 | 76.9° | 74.9° |
| CBD | SAU | CAN | H17 | 164.0° | 165.1° |
| SAU | CBD | CBC | H21 | 73.7° | 177.7° |
| SAU | CBD | NAS | H5 | 98.4° | 135.3° |
| OAD | CAL | CBC | CBD | 104.3° | 120.0° |
| OAD | CAL | CBC | H12 | 180.0° | 180.0° |
| OAD | CAL | CBC | H21 | 139.5° | 120.0° |
| CBD | CBC | CAL | H21 | 116.3° | 120.0° |
| CBC | CBD | NAS | H22 | 109.2° | 121.2° |
| CBD | CBC | CAL | H12 | 75.8° | 60.0° |
| CBD | CBC | NAR | H18 | 91.1° | 25.1° |
| CBC | CBD | NAS | H5 | 120.9° | 15.9° |
| CAL | CBC | CBD | NAS | 33.0° | 60.0° |
| CAL | CBC | NAR | H18 | 31.1° | 95.0° |
| CAL | CBC | CBD | H22 | 76.7° | 178.9° |
| NAS | CBD | CBC | H21 | 149.3° | 60.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.1° |
| H6 | OAF | CBB | H20 | 128.8° | 180.0° |
| H7 | CAG | CAH | H8 | 1.2° | 0.4° |
| H7 | CAG | CAI | H9 | 0.2° | 0.3° |
| H8 | CAH | CAJ | H10 | 1.4° | 0.1° |
| H9 | CAI | CAK | H11 | 1.3° | 0.0° |
| H12 | CAL | CBC | H21 | 40.5° | 60.0° |
| H18 | NAR | CBC | H21 | 151.4° | 145.0° |
| H21 | CBC | CBD | H22 | 39.6° | 61.1° |
| H22 | CBD | NAS | H5 | 11.6° | 105.3° |
