XT0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAC | trip | 1.14Å | 1.18Å | |
| CAC | CAV | sing | 1.43Å | 1.36Å | |
| CAI | CAH | doub | 1.38Å | 1.42Å | Aromatic |
| CAI | CAX | sing | 1.39Å | 1.36Å | Aromatic |
| CAV | CAF | doub | 1.40Å | 1.39Å | Aromatic |
| CAV | CAY | sing | 1.40Å | 1.39Å | Aromatic |
| CAF | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| OAS | CAY | sing | 1.36Å | 1.41Å | |
| OAS | CAX | sing | 1.36Å | 1.36Å | |
| CAY | CAG | doub | 1.39Å | 1.40Å | Aromatic |
| CAH | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAX | CAT | doub | 1.39Å | 1.42Å | Aromatic |
| CAD | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| NAR | NAQ | doub | 1.29Å | 1.37Å | Aromatic |
| NAR | NBA | sing | 1.29Å | 1.40Å | Aromatic |
| NAQ | CAW | sing | 1.34Å | 1.30Å | Aromatic |
| CAU | CAP | sing | 1.51Å | 1.37Å | |
| CAU | CAJ | doub | 1.38Å | 1.38Å | Aromatic |
| CAT | CAJ | sing | 1.39Å | 1.41Å | Aromatic |
| CAT | OAB | sing | 1.36Å | 1.37Å | |
| CAP | NBA | sing | 1.47Å | 1.49Å | |
| NBA | CAK | sing | 1.35Å | 1.32Å | Aromatic |
| CAW | CAK | doub | 1.35Å | 1.35Å | Aromatic |
| CAW | CAZ | sing | 1.51Å | 1.40Å | |
| CAO | CAZ | sing | 1.55Å | 1.37Å | |
| CAO | CAM | sing | 1.55Å | 1.62Å | |
| CAZ | CAN | sing | 1.54Å | 1.51Å | |
| CAM | CAL | sing | 1.54Å | 1.64Å | |
| CAN | CAL | sing | 1.54Å | 1.58Å | |
| CAF | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAG | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| OAB | H6 | sing | 0.97Å | 0.95Å | |
| CAI | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å | |
| CAZ | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAL | H15 | sing | 1.09Å | 1.10Å | |
| CAL | H16 | sing | 1.09Å | 1.10Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| CAM | H18 | sing | 1.09Å | 1.10Å | |
| CAO | H19 | sing | 1.09Å | 1.10Å | |
| CAO | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAC | CAV | 179.5° | 180.0° |
| CAC | CAV | CAF | 117.5° | 120.2° |
| CAC | CAV | CAY | 120.9° | 120.2° |
| CAH | CAI | CAX | 121.1° | 119.9° |
| CAI | CAH | CAU | 119.5° | 120.2° |
| CAH | CAI | H7 | 119.4° | 120.1° |
| CAI | CAH | H8 | 120.2° | 119.9° |
| CAI | CAX | OAS | 122.8° | 120.1° |
| CAI | CAX | CAT | 119.2° | 119.8° |
| CAX | CAI | H7 | 119.5° | 120.0° |
| CAF | CAV | CAY | 121.5° | 119.6° |
| CAV | CAF | CAD | 121.3° | 119.9° |
| CAV | CAF | H1 | 119.4° | 120.0° |
| CAV | CAY | OAS | 116.3° | 120.2° |
| CAV | CAY | CAG | 117.8° | 119.7° |
| CAF | CAD | CAE | 116.2° | 120.3° |
| CAD | CAF | H1 | 119.4° | 120.1° |
| CAF | CAD | H2 | 121.9° | 119.8° |
| CAY | OAS | CAX | 112.9° | 118.0° |
| OAS | CAY | CAG | 125.6° | 120.2° |
| OAS | CAX | CAT | 118.0° | 120.1° |
| CAY | CAG | CAE | 119.7° | 120.1° |
| CAY | CAG | H4 | 120.1° | 119.9° |
| CAH | CAU | CAP | 118.9° | 119.9° |
| CAH | CAU | CAJ | 119.9° | 120.2° |
| CAU | CAH | H8 | 120.2° | 119.9° |
| CAX | CAT | CAJ | 120.1° | 119.9° |
| CAX | CAT | OAB | 115.6° | 120.0° |
| CAD | CAE | CAG | 123.4° | 120.4° |
| CAE | CAD | H2 | 121.9° | 119.9° |
| CAD | CAE | H3 | 118.3° | 119.8° |
| CAG | CAE | H3 | 118.3° | 119.8° |
| CAE | CAG | H4 | 120.2° | 119.9° |
| NAQ | NAR | NBA | 109.7° | 110.1° |
| NAR | NAQ | CAW | 103.2° | 108.9° |
| NAR | NBA | CAP | 121.9° | 125.8° |
| NAR | NBA | CAK | 105.8° | 108.3° |
| NAQ | CAW | CAK | 113.9° | 106.5° |
| NAQ | CAW | CAZ | 114.8° | 126.8° |
| CAP | CAU | CAJ | 121.0° | 119.9° |
| CAU | CAP | NBA | 112.9° | 109.5° |
| CAU | CAP | H9 | 108.6° | 109.5° |
| CAU | CAP | H10 | 108.6° | 109.5° |
| CAU | CAJ | CAT | 120.0° | 120.0° |
| CAU | CAJ | H5 | 120.0° | 120.1° |
| CAJ | CAT | OAB | 124.1° | 120.1° |
| CAT | CAJ | H5 | 120.0° | 120.0° |
| CAT | OAB | H6 | 109.5° | 114.0° |
| CAP | NBA | CAK | 132.1° | 125.9° |
| NBA | CAP | H9 | 108.6° | 109.5° |
| NBA | CAP | H10 | 108.6° | 109.5° |
| NBA | CAK | CAW | 106.5° | 106.2° |
| NBA | CAK | H11 | 126.7° | 126.9° |
| CAK | CAW | CAZ | 127.9° | 126.7° |
| CAW | CAK | H11 | 126.8° | 126.9° |
| CAW | CAZ | CAO | 124.1° | 110.5° |
| CAW | CAZ | CAN | 120.8° | 110.5° |
| CAW | CAZ | H12 | 100.5° | 110.4° |
| CAZ | CAO | CAM | 91.3° | 102.7° |
| CAO | CAZ | CAN | 105.7° | 104.2° |
| CAO | CAZ | H12 | 100.6° | 110.6° |
| CAZ | CAO | H19 | 113.8° | 110.7° |
| CAZ | CAO | H20 | 113.8° | 110.7° |
| CAO | CAM | CAL | 109.3° | 104.2° |
| CAO | CAM | H17 | 109.5° | 110.4° |
| CAO | CAM | H18 | 109.5° | 110.6° |
| CAM | CAO | H19 | 113.8° | 110.7° |
| CAM | CAO | H20 | 113.8° | 110.8° |
| CAZ | CAN | CAL | 95.3° | 106.6° |
| CAN | CAZ | H12 | 99.6° | 110.4° |
| CAZ | CAN | H13 | 112.9° | 110.0° |
| CAZ | CAN | H14 | 112.9° | 110.1° |
| CAM | CAL | CAN | 93.8° | 106.6° |
| CAM | CAL | H15 | 113.2° | 110.1° |
| CAM | CAL | H16 | 113.2° | 110.1° |
| CAL | CAM | H17 | 109.5° | 110.5° |
| CAL | CAM | H18 | 109.5° | 110.5° |
| CAL | CAN | H13 | 112.9° | 110.0° |
| CAL | CAN | H14 | 112.9° | 110.1° |
| CAN | CAL | H15 | 113.2° | 110.0° |
| CAN | CAL | H16 | 113.2° | 110.0° |
| H9 | CAP | H10 | 109.5° | 109.4° |
| H13 | CAN | H14 | 109.5° | 110.0° |
| H15 | CAL | H16 | 109.5° | 110.0° |
| H17 | CAM | H18 | 109.5° | 110.5° |
| H19 | CAO | H20 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAC | CAV | CAF | 167.2° | 91.4° |
| NAA | CAC | CAV | CAY | 15.9° | 88.2° |
| CAC | CAV | CAF | CAY | 176.9° | 179.7° |
| CAC | CAV | CAF | CAD | 179.1° | 180.0° |
| CAC | CAV | CAY | OAS | 4.5° | 0.0° |
| CAC | CAV | CAY | CAG | 179.1° | 179.8° |
| CAC | CAV | CAF | H1 | 1.0° | 0.1° |
| CAH | CAI | CAX | H7 | 180.0° | 180.0° |
| CAH | CAI | CAX | OAS | 179.2° | 180.0° |
| CAI | CAH | CAU | H8 | 180.0° | 179.9° |
| CAH | CAI | CAX | CAT | 0.7° | 0.3° |
| CAI | CAH | CAU | CAP | 179.5° | 180.0° |
| CAI | CAH | CAU | CAJ | 4.8° | 0.3° |
| CAI | CAX | OAS | CAY | 96.0° | 94.3° |
| CAI | CAX | OAS | CAT | 179.9° | 179.7° |
| CAX | CAI | CAH | CAU | 4.6° | 0.0° |
| CAI | CAX | CAT | CAJ | 2.8° | 0.3° |
| CAI | CAX | CAT | OAB | 178.7° | 179.8° |
| CAX | CAI | CAH | H8 | 175.4° | 179.9° |
| CAV | CAF | CAD | H1 | 180.0° | 179.9° |
| CAF | CAV | CAY | OAS | 178.7° | 179.7° |
| CAF | CAV | CAY | CAG | 4.1° | 0.6° |
| CAV | CAF | CAD | CAE | 1.1° | 0.0° |
| CAV | CAF | CAD | H2 | 178.9° | 179.9° |
| CAY | CAV | CAF | CAD | 4.0° | 0.3° |
| CAV | CAY | OAS | CAG | 174.1° | 179.8° |
| CAV | CAY | OAS | CAX | 177.4° | 175.0° |
| CAV | CAY | CAG | CAE | 1.5° | 0.5° |
| CAY | CAV | CAF | H1 | 176.0° | 179.8° |
| CAV | CAY | CAG | H4 | 178.5° | 179.7° |
| CAF | CAD | CAE | H2 | 180.0° | 180.0° |
| CAF | CAD | CAE | CAG | 1.5° | 0.0° |
| CAF | CAD | CAE | H3 | 178.5° | 180.0° |
| CAY | OAS | CAX | CAT | 84.1° | 86.0° |
| OAS | CAY | CAG | CAE | 175.5° | 179.7° |
| OAS | CAY | CAG | H4 | 4.5° | 0.1° |
| CAX | OAS | CAY | CAG | 3.3° | 5.2° |
| OAS | CAX | CAT | CAJ | 177.3° | 180.0° |
| OAS | CAX | CAT | OAB | 1.4° | 0.1° |
| OAS | CAX | CAI | H7 | 0.9° | 0.0° |
| CAY | CAG | CAE | CAD | 1.3° | 0.2° |
| CAY | CAG | CAE | H4 | 180.0° | 179.8° |
| CAY | CAG | CAE | H3 | 178.7° | 179.7° |
| CAH | CAU | CAP | CAJ | 174.6° | 179.7° |
| CAH | CAU | CAJ | CAT | 1.4° | 0.3° |
| CAH | CAU | CAP | NBA | 77.0° | 90.0° |
| CAH | CAU | CAJ | H5 | 178.6° | 179.8° |
| CAU | CAH | CAI | H7 | 175.4° | 180.0° |
| CAH | CAU | CAP | H9 | 162.5° | 150.0° |
| CAH | CAU | CAP | H10 | 43.5° | 30.0° |
| CAX | CAT | CAJ | CAU | 2.5° | 0.0° |
| CAX | CAT | CAJ | OAB | 175.5° | 180.0° |
| CAX | CAT | CAJ | H5 | 177.5° | 179.9° |
| CAX | CAT | OAB | H6 | 180.0° | 90.0° |
| CAT | CAX | CAI | H7 | 179.2° | 179.7° |
| CAD | CAE | CAG | H3 | 180.0° | 180.0° |
| CAE | CAD | CAF | H1 | 178.9° | 179.9° |
| CAD | CAE | CAG | H4 | 178.7° | 180.0° |
| CAG | CAE | CAD | H2 | 178.5° | 179.9° |
| NAQ | NAR | NBA | CAP | 178.6° | 180.0° |
| NAQ | NAR | NBA | CAK | 3.4° | 0.2° |
| NAR | NAQ | CAW | CAK | 7.5° | 0.0° |
| NAR | NAQ | CAW | CAZ | 168.3° | 180.0° |
| NBA | NAR | NAQ | CAW | 2.3° | 0.1° |
| NAR | NBA | CAP | CAU | 81.5° | 55.2° |
| NAR | NBA | CAP | CAK | 173.8° | 179.8° |
| NAR | NBA | CAK | CAW | 7.5° | 0.2° |
| NAR | NBA | CAP | H9 | 158.0° | 175.3° |
| NAR | NBA | CAP | H10 | 39.1° | 64.8° |
| NAR | NBA | CAK | H11 | 172.5° | 179.7° |
| NAQ | CAW | CAK | NBA | 9.9° | 0.1° |
| NAQ | CAW | CAK | CAZ | 157.9° | 180.0° |
| NAQ | CAW | CAZ | CAO | 47.8° | 150.2° |
| NAQ | CAW | CAZ | CAN | 170.7° | 95.0° |
| NAQ | CAW | CAK | H11 | 170.1° | 179.8° |
| NAQ | CAW | CAZ | H12 | 62.8° | 27.5° |
| CAP | CAU | CAJ | CAT | 176.0° | 180.0° |
| CAU | CAP | NBA | H9 | 120.5° | 120.0° |
| CAU | CAP | NBA | H10 | 120.5° | 120.0° |
| CAU | CAP | NBA | CAK | 104.7° | 125.0° |
| CAP | CAU | CAJ | H5 | 4.0° | 0.1° |
| CAP | CAU | CAH | H8 | 0.5° | 0.0° |
| CAU | CAP | H9 | H10 | 118.5° | 120.0° |
| CAU | CAJ | CAT | H5 | 180.0° | 179.9° |
| CAU | CAJ | CAT | OAB | 178.0° | 180.0° |
| CAJ | CAU | CAP | NBA | 108.4° | 90.3° |
| CAJ | CAU | CAH | H8 | 175.2° | 179.7° |
| CAJ | CAU | CAP | H9 | 12.1° | 29.7° |
| CAJ | CAU | CAP | H10 | 131.1° | 149.7° |
| CAJ | CAT | OAB | H6 | 4.3° | 90.0° |
| OAB | CAT | CAJ | H5 | 2.0° | 0.1° |
| CAP | NBA | CAK | CAW | 178.0° | 180.0° |
| NBA | CAP | H9 | H10 | 118.4° | 120.0° |
| CAP | NBA | CAK | H11 | 2.0° | 0.1° |
| NBA | CAK | CAW | H11 | 180.0° | 180.0° |
| NBA | CAK | CAW | CAZ | 167.8° | 179.9° |
| CAK | NBA | CAP | H9 | 15.8° | 4.9° |
| CAK | NBA | CAP | H10 | 134.7° | 115.0° |
| CAK | CAW | CAZ | CAO | 154.6° | 29.8° |
| CAK | CAW | CAZ | CAN | 13.1° | 85.0° |
| CAK | CAW | CAZ | H12 | 94.9° | 152.5° |
| CAW | CAZ | CAO | CAN | 146.2° | 118.7° |
| CAW | CAZ | CAO | H12 | 110.5° | 122.6° |
| CAW | CAZ | CAO | CAM | 156.2° | 156.7° |
| CAW | CAZ | CAN | H12 | 108.4° | 122.5° |
| CAW | CAZ | CAN | CAL | 140.6° | 142.3° |
| CAZ | CAW | CAK | H11 | 12.2° | 0.2° |
| CAW | CAZ | CAN | H13 | 101.8° | 23.1° |
| CAW | CAZ | CAN | H14 | 23.0° | 98.4° |
| CAW | CAZ | CAO | H19 | 39.4° | 85.1° |
| CAW | CAZ | CAO | H20 | 87.0° | 38.3° |
| CAZ | CAO | CAM | H19 | 116.8° | 118.2° |
| CAZ | CAO | CAM | H20 | 116.8° | 118.3° |
| CAO | CAZ | CAN | H12 | 104.0° | 118.8° |
| CAZ | CAO | CAM | CAL | 25.3° | 38.0° |
| CAO | CAZ | CAN | CAL | 71.8° | 23.6° |
| CAO | CAZ | CAN | H13 | 45.8° | 95.7° |
| CAO | CAZ | CAN | H14 | 170.7° | 142.9° |
| CAZ | CAO | CAM | H17 | 94.7° | 156.6° |
| CAZ | CAO | CAM | H18 | 145.2° | 80.8° |
| CAZ | CAO | H19 | H20 | 128.6° | 123.3° |
| CAM | CAO | CAZ | CAN | 57.5° | 37.9° |
| CAO | CAM | CAL | H17 | 120.0° | 118.6° |
| CAO | CAM | CAL | H18 | 120.0° | 118.8° |
| CAO | CAM | CAL | CAN | 12.6° | 23.7° |
| CAM | CAO | CAZ | H12 | 45.7° | 80.8° |
| CAO | CAM | CAL | H15 | 104.8° | 95.6° |
| CAO | CAM | CAL | H16 | 129.9° | 142.9° |
| CAO | CAM | H17 | H18 | 120.1° | 122.7° |
| CAM | CAO | H19 | H20 | 128.6° | 123.4° |
| CAZ | CAN | CAL | CAM | 41.6° | 0.1° |
| CAZ | CAN | CAL | H13 | 117.6° | 119.2° |
| CAZ | CAN | CAL | H14 | 117.6° | 119.3° |
| CAZ | CAN | H13 | H14 | 126.6° | 121.5° |
| CAZ | CAN | CAL | H15 | 75.7° | 119.3° |
| CAZ | CAN | CAL | H16 | 158.9° | 119.4° |
| CAN | CAZ | CAO | H19 | 174.4° | 156.2° |
| CAN | CAZ | CAO | H20 | 59.3° | 80.4° |
| CAM | CAL | CAN | H15 | 117.3° | 119.4° |
| CAM | CAL | CAN | H16 | 117.3° | 119.3° |
| CAM | CAL | CAN | H13 | 76.0° | 119.3° |
| CAM | CAL | CAN | H14 | 159.2° | 119.3° |
| CAM | CAL | H15 | H16 | 127.4° | 121.5° |
| CAL | CAM | H17 | H18 | 120.1° | 122.6° |
| CAL | CAM | CAO | H19 | 142.1° | 156.2° |
| CAL | CAM | CAO | H20 | 91.5° | 80.3° |
| CAL | CAN | CAZ | H12 | 32.2° | 95.2° |
| CAL | CAN | H13 | H14 | 126.6° | 121.4° |
| CAN | CAL | H15 | H16 | 127.4° | 121.3° |
| CAN | CAL | CAM | H17 | 132.6° | 142.3° |
| CAN | CAL | CAM | H18 | 107.4° | 95.2° |
| H1 | CAF | CAD | H2 | 1.1° | 0.0° |
| H2 | CAD | CAE | H3 | 1.5° | 0.1° |
| H3 | CAE | CAG | H4 | 1.3° | 0.1° |
| H7 | CAI | CAH | H8 | 4.6° | 0.0° |
| H12 | CAZ | CAN | H13 | 149.8° | 145.5° |
| H12 | CAZ | CAN | H14 | 85.4° | 24.1° |
| H12 | CAZ | CAO | H19 | 71.1° | 37.5° |
| H12 | CAZ | CAO | H20 | 162.5° | 160.9° |
| H13 | CAN | CAL | H15 | 166.7° | 0.1° |
| H13 | CAN | CAL | H16 | 41.3° | 121.4° |
| H14 | CAN | CAL | H15 | 41.9° | 121.4° |
| H14 | CAN | CAL | H16 | 83.5° | 0.0° |
| H15 | CAL | CAM | H17 | 15.2° | 23.0° |
| H15 | CAL | CAM | H18 | 135.3° | 145.5° |
| H16 | CAL | CAM | H17 | 110.1° | 98.5° |
| H16 | CAL | CAM | H18 | 9.9° | 24.1° |
| H17 | CAM | CAO | H19 | 22.1° | 85.1° |
| H17 | CAM | CAO | H20 | 148.5° | 38.3° |
| H18 | CAM | CAO | H19 | 97.9° | 37.5° |
| H18 | CAM | CAO | H20 | 28.4° | 160.9° |
