XT5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.38Å | Aromatic |
| CAE | CAQ | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | CAL | sing | 1.53Å | 1.38Å | |
| CAK | CAW | sing | 1.53Å | 1.47Å | |
| CAF | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | CAW | sing | 1.53Å | 1.48Å | |
| CAW | CAT | sing | 1.51Å | 1.48Å | |
| CAQ | CAU | sing | 1.39Å | 1.40Å | Aromatic |
| CAQ | CAA | sing | 1.51Å | 1.41Å | |
| CAU | OAP | sing | 1.36Å | 1.36Å | |
| CAT | CAJ | doub | 1.35Å | 1.31Å | Aromatic |
| CAT | NAN | sing | 1.34Å | 1.30Å | Aromatic |
| CAJ | NAX | sing | 1.35Å | 1.33Å | Aromatic |
| OAB | CAS | sing | 1.36Å | 1.39Å | |
| OAP | CAV | sing | 1.36Å | 1.35Å | |
| NAN | NAO | doub | 1.29Å | 1.24Å | Aromatic |
| CAS | CAV | doub | 1.39Å | 1.41Å | Aromatic |
| CAS | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | CAR | doub | 1.38Å | 1.41Å | Aromatic |
| CAH | CAG | doub | 1.38Å | 1.38Å | Aromatic |
| NAX | NAO | sing | 1.29Å | 1.22Å | Aromatic |
| NAX | CAM | sing | 1.46Å | 1.45Å | |
| CAR | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAM | sing | 1.51Å | 1.43Å | |
| CAK | H1 | sing | 1.09Å | 1.10Å | |
| CAK | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAW | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| OAB | H10 | sing | 0.97Å | 0.95Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| CAH | H12 | sing | 1.08Å | 1.08Å | |
| CAF | H13 | sing | 1.08Å | 1.08Å | |
| CAD | H14 | sing | 1.08Å | 1.08Å | |
| CAC | H15 | sing | 1.08Å | 1.08Å | |
| CAE | H16 | sing | 1.08Å | 1.08Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAA | H18 | sing | 1.09Å | 1.10Å | |
| CAA | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAC | CAE | 119.3° | 120.1° |
| CAC | CAD | CAF | 119.7° | 120.1° |
| CAC | CAD | H14 | 120.1° | 120.0° |
| CAD | CAC | H15 | 120.3° | 120.0° |
| CAC | CAE | CAQ | 122.5° | 120.0° |
| CAE | CAC | H15 | 120.4° | 119.9° |
| CAC | CAE | H16 | 118.7° | 120.0° |
| CAD | CAF | CAU | 120.0° | 119.9° |
| CAD | CAF | H13 | 120.0° | 120.0° |
| CAF | CAD | H14 | 120.1° | 120.0° |
| CAE | CAQ | CAU | 117.1° | 120.0° |
| CAE | CAQ | CAA | 118.5° | 120.0° |
| CAQ | CAE | H16 | 118.8° | 120.0° |
| CAL | CAK | CAW | 62.6° | 60.0° |
| CAK | CAL | CAW | 61.5° | 60.0° |
| CAL | CAK | H1 | 119.6° | 117.5° |
| CAL | CAK | H2 | 119.6° | 117.5° |
| CAK | CAL | H3 | 119.8° | 117.5° |
| CAK | CAL | H4 | 119.7° | 117.5° |
| CAK | CAW | CAL | 56.0° | 60.0° |
| CAK | CAW | CAT | 110.4° | 117.5° |
| CAW | CAK | H1 | 119.5° | 117.5° |
| CAW | CAK | H2 | 119.6° | 117.5° |
| CAK | CAW | H5 | 120.1° | 117.5° |
| CAF | CAU | CAQ | 121.4° | 119.9° |
| CAF | CAU | OAP | 123.9° | 120.0° |
| CAU | CAF | H13 | 120.0° | 120.1° |
| CAL | CAW | CAT | 114.7° | 117.5° |
| CAW | CAL | H3 | 119.8° | 117.5° |
| CAW | CAL | H4 | 119.7° | 117.5° |
| CAL | CAW | H5 | 119.7° | 117.5° |
| CAW | CAT | CAJ | 128.6° | 126.7° |
| CAW | CAT | NAN | 124.3° | 126.8° |
| CAT | CAW | H5 | 119.8° | 115.6° |
| CAU | CAQ | CAA | 124.5° | 120.0° |
| CAQ | CAU | OAP | 114.7° | 120.1° |
| CAQ | CAA | H17 | 109.5° | 109.5° |
| CAQ | CAA | H18 | 109.5° | 109.5° |
| CAQ | CAA | H19 | 109.5° | 109.4° |
| CAU | OAP | CAV | 121.3° | 118.0° |
| CAJ | CAT | NAN | 107.1° | 106.5° |
| CAT | CAJ | NAX | 105.4° | 106.1° |
| CAT | CAJ | H6 | 127.3° | 126.9° |
| CAT | NAN | NAO | 107.3° | 108.9° |
| CAJ | NAX | NAO | 107.3° | 108.3° |
| CAJ | NAX | CAM | 126.9° | 125.8° |
| NAX | CAJ | H6 | 127.3° | 126.9° |
| OAB | CAS | CAV | 120.6° | 120.1° |
| OAB | CAS | CAI | 122.4° | 120.1° |
| CAS | OAB | H10 | 109.5° | 114.0° |
| OAP | CAV | CAS | 118.6° | 120.1° |
| OAP | CAV | CAH | 119.3° | 120.1° |
| NAN | NAO | NAX | 112.8° | 110.2° |
| CAV | CAS | CAI | 117.0° | 119.8° |
| CAS | CAV | CAH | 122.2° | 119.9° |
| CAS | CAI | CAR | 121.2° | 120.0° |
| CAS | CAI | H9 | 119.4° | 120.0° |
| CAV | CAH | CAG | 119.7° | 120.0° |
| CAV | CAH | H12 | 120.2° | 120.0° |
| CAI | CAR | CAG | 120.0° | 120.2° |
| CAI | CAR | CAM | 119.9° | 119.9° |
| CAR | CAI | H9 | 119.4° | 120.0° |
| CAH | CAG | CAR | 119.9° | 120.1° |
| CAH | CAG | H11 | 120.0° | 119.9° |
| CAG | CAH | H12 | 120.1° | 120.0° |
| NAO | NAX | CAM | 125.7° | 125.9° |
| NAX | CAM | CAR | 114.3° | 109.5° |
| NAX | CAM | H7 | 108.2° | 109.5° |
| NAX | CAM | H8 | 108.3° | 109.5° |
| CAG | CAR | CAM | 120.0° | 119.9° |
| CAR | CAG | H11 | 120.1° | 120.0° |
| CAR | CAM | H7 | 108.3° | 109.4° |
| CAR | CAM | H8 | 108.3° | 109.4° |
| H1 | CAK | H2 | 109.5° | 115.6° |
| H3 | CAL | H4 | 109.5° | 115.6° |
| H7 | CAM | H8 | 109.5° | 109.5° |
| H17 | CAA | H18 | 109.4° | 109.4° |
| H17 | CAA | H19 | 109.5° | 109.5° |
| H18 | CAA | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAC | CAE | H15 | 180.0° | 180.0° |
| CAC | CAD | CAF | H14 | 180.0° | 179.9° |
| CAD | CAC | CAE | CAQ | 0.1° | 0.3° |
| CAC | CAD | CAF | CAU | 1.1° | 0.0° |
| CAC | CAD | CAF | H13 | 178.9° | 180.0° |
| CAD | CAC | CAE | H16 | 179.9° | 180.0° |
| CAE | CAC | CAD | CAF | 0.5° | 0.0° |
| CAC | CAE | CAQ | H16 | 180.0° | 179.8° |
| CAC | CAE | CAQ | CAU | 0.2° | 0.5° |
| CAC | CAE | CAQ | CAA | 179.8° | 180.0° |
| CAE | CAC | CAD | H14 | 179.5° | 179.9° |
| CAD | CAF | CAU | H13 | 180.0° | 180.0° |
| CAD | CAF | CAU | CAQ | 1.2° | 0.2° |
| CAD | CAF | CAU | OAP | 179.8° | 180.0° |
| CAF | CAD | CAC | H15 | 179.5° | 180.0° |
| CAE | CAQ | CAU | CAF | 0.8° | 0.5° |
| CAE | CAQ | CAU | CAA | 180.0° | 179.5° |
| CAE | CAQ | CAU | OAP | 179.5° | 179.8° |
| CAQ | CAE | CAC | H15 | 179.9° | 179.8° |
| CAE | CAQ | CAA | H17 | 90.0° | 90.0° |
| CAE | CAQ | CAA | H18 | 150.0° | 150.1° |
| CAE | CAQ | CAA | H19 | 30.0° | 30.0° |
| CAL | CAK | CAW | H1 | 110.2° | 107.5° |
| CAL | CAK | CAW | H2 | 110.2° | 107.5° |
| CAK | CAL | CAW | H3 | 109.9° | 107.5° |
| CAK | CAL | CAW | H4 | 109.9° | 107.5° |
| CAL | CAK | CAW | CAT | 106.7° | 107.5° |
| CAL | CAK | H1 | H2 | 143.4° | 145.7° |
| CAK | CAL | H3 | H4 | 143.9° | 145.7° |
| CAL | CAK | CAW | H5 | 107.5° | 107.5° |
| CAK | CAW | CAT | H5 | 146.0° | 145.7° |
| CAK | CAW | CAT | CAJ | 136.2° | 85.0° |
| CAK | CAW | CAT | NAN | 44.5° | 95.3° |
| CAW | CAK | H1 | H2 | 143.3° | 145.6° |
| CAF | CAU | CAQ | OAP | 178.7° | 179.7° |
| CAF | CAU | CAQ | CAA | 179.2° | 180.0° |
| CAF | CAU | OAP | CAV | 0.6° | 5.6° |
| CAU | CAF | CAD | H14 | 178.9° | 180.0° |
| CAL | CAW | CAT | H5 | 153.2° | 145.7° |
| CAL | CAW | CAT | CAJ | 162.9° | 16.4° |
| CAL | CAW | CAT | NAN | 16.4° | 163.9° |
| CAW | CAL | H3 | H4 | 144.0° | 145.7° |
| CAW | CAT | CAJ | NAN | 179.4° | 179.8° |
| CAW | CAT | CAJ | NAX | 179.6° | 180.0° |
| CAW | CAT | NAN | NAO | 178.4° | 179.9° |
| CAT | CAW | CAK | H1 | 143.1° | 145.0° |
| CAT | CAW | CAK | H2 | 3.5° | 0.0° |
| CAT | CAW | CAL | H3 | 11.1° | 0.0° |
| CAT | CAW | CAL | H4 | 151.4° | 145.1° |
| CAW | CAT | CAJ | H6 | 0.4° | 0.0° |
| CAQ | CAU | OAP | CAV | 178.1° | 174.6° |
| CAQ | CAU | CAF | H13 | 178.8° | 179.8° |
| CAU | CAQ | CAE | H16 | 179.8° | 179.7° |
| CAU | CAQ | CAA | H17 | 90.0° | 90.5° |
| CAU | CAQ | CAA | H18 | 30.0° | 29.5° |
| CAU | CAQ | CAA | H19 | 150.0° | 149.5° |
| CAA | CAQ | CAU | OAP | 0.5° | 0.2° |
| CAA | CAQ | CAE | H16 | 0.2° | 0.2° |
| CAQ | CAA | H17 | H18 | 120.0° | 120.0° |
| CAQ | CAA | H17 | H19 | 120.0° | 120.0° |
| CAQ | CAA | H18 | H19 | 120.0° | 120.0° |
| CAU | OAP | CAV | CAS | 76.3° | 81.2° |
| CAU | OAP | CAV | CAH | 104.6° | 99.1° |
| OAP | CAU | CAF | H13 | 0.2° | 0.0° |
| CAT | CAJ | NAX | H6 | 180.0° | 180.0° |
| CAJ | CAT | NAN | NAO | 1.0° | 0.2° |
| CAT | CAJ | NAX | NAO | 1.4° | 0.2° |
| CAT | CAJ | NAX | CAM | 179.0° | 180.0° |
| CAJ | CAT | CAW | H5 | 9.7° | 129.3° |
| NAN | CAT | CAJ | NAX | 0.3° | 0.2° |
| CAT | NAN | NAO | NAX | 2.0° | 0.0° |
| NAN | CAT | CAW | H5 | 169.5° | 50.4° |
| NAN | CAT | CAJ | H6 | 179.8° | 179.8° |
| CAJ | NAX | NAO | NAN | 2.2° | 0.1° |
| CAJ | NAX | NAO | CAM | 177.6° | 179.8° |
| CAJ | NAX | CAM | CAR | 61.3° | 125.0° |
| CAJ | NAX | CAM | H7 | 177.9° | 115.0° |
| CAJ | NAX | CAM | H8 | 59.4° | 5.0° |
| OAB | CAS | CAV | OAP | 1.3° | 0.0° |
| OAB | CAS | CAV | CAI | 179.5° | 179.9° |
| OAB | CAS | CAV | CAH | 179.7° | 179.8° |
| OAB | CAS | CAI | CAR | 179.3° | 180.0° |
| OAB | CAS | CAI | H9 | 0.7° | 0.1° |
| OAP | CAV | CAS | CAH | 179.0° | 179.8° |
| OAP | CAV | CAS | CAI | 178.2° | 180.0° |
| OAP | CAV | CAH | CAG | 179.4° | 179.7° |
| OAP | CAV | CAH | H12 | 0.6° | 0.2° |
| NAN | NAO | NAX | CAM | 179.8° | 179.9° |
| CAV | CAS | CAI | CAR | 1.2° | 0.0° |
| CAS | CAV | CAH | CAG | 0.4° | 0.5° |
| CAV | CAS | CAI | H9 | 178.8° | 180.0° |
| CAV | CAS | OAB | H10 | 180.0° | 90.0° |
| CAS | CAV | CAH | H12 | 179.6° | 180.0° |
| CAI | CAS | CAV | CAH | 0.7° | 0.3° |
| CAS | CAI | CAR | H9 | 180.0° | 179.9° |
| CAS | CAI | CAR | CAG | 0.5° | 0.0° |
| CAS | CAI | CAR | CAM | 178.2° | 179.7° |
| CAI | CAS | OAB | H10 | 0.5° | 90.0° |
| CAV | CAH | CAG | H12 | 180.0° | 179.5° |
| CAV | CAH | CAG | CAR | 1.1° | 0.5° |
| CAV | CAH | CAG | H11 | 178.9° | 179.5° |
| CAI | CAR | CAG | CAH | 0.6° | 0.3° |
| CAI | CAR | CAM | NAX | 101.5° | 89.7° |
| CAI | CAR | CAG | CAM | 177.7° | 179.7° |
| CAI | CAR | CAM | H7 | 137.8° | 150.3° |
| CAI | CAR | CAM | H8 | 19.3° | 30.3° |
| CAI | CAR | CAG | H11 | 179.4° | 179.7° |
| CAH | CAG | CAR | H11 | 180.0° | 180.0° |
| CAH | CAG | CAR | CAM | 177.0° | 179.9° |
| NAO | NAX | CAM | CAR | 121.6° | 54.7° |
| NAO | NAX | CAJ | H6 | 178.6° | 179.8° |
| NAO | NAX | CAM | H7 | 0.9° | 65.3° |
| NAO | NAX | CAM | H8 | 117.7° | 174.7° |
| NAX | CAM | CAR | CAG | 80.8° | 90.0° |
| NAX | CAM | CAR | H7 | 120.7° | 120.0° |
| NAX | CAM | CAR | H8 | 120.7° | 120.0° |
| CAM | NAX | CAJ | H6 | 1.1° | 0.0° |
| NAX | CAM | H7 | H8 | 117.8° | 120.0° |
| CAG | CAR | CAM | H7 | 39.9° | 30.1° |
| CAG | CAR | CAM | H8 | 158.4° | 150.0° |
| CAG | CAR | CAI | H9 | 179.5° | 180.0° |
| CAR | CAG | CAH | H12 | 178.9° | 180.0° |
| CAR | CAM | H7 | H8 | 117.8° | 119.9° |
| CAM | CAR | CAI | H9 | 1.8° | 0.3° |
| CAM | CAR | CAG | H11 | 3.0° | 0.0° |
| H1 | CAK | CAL | H3 | 140.0° | 145.0° |
| H1 | CAK | CAL | H4 | 0.3° | 0.0° |
| H1 | CAK | CAW | H5 | 2.7° | 0.0° |
| H2 | CAK | CAL | H3 | 0.3° | 0.0° |
| H2 | CAK | CAL | H4 | 140.0° | 145.1° |
| H2 | CAK | CAW | H5 | 142.4° | 145.0° |
| H3 | CAL | CAW | H5 | 142.0° | 145.0° |
| H4 | CAL | CAW | H5 | 1.8° | 0.0° |
| H11 | CAG | CAH | H12 | 1.1° | 0.0° |
| H13 | CAF | CAD | H14 | 1.1° | 0.0° |
| H14 | CAD | CAC | H15 | 0.6° | 0.0° |
| H15 | CAC | CAE | H16 | 0.1° | 0.0° |
| H17 | CAA | H18 | H19 | 120.0° | 120.0° |
