XTW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAK | sing | 1.53Å | 1.49Å | |
| CAL | CAW | sing | 1.53Å | 1.53Å | |
| CAK | CAW | sing | 1.53Å | 1.52Å | |
| CAW | CAT | sing | 1.51Å | 1.49Å | |
| CAD | CAC | doub | 1.38Å | 1.38Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.38Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | NAN | sing | 1.34Å | 1.31Å | Aromatic |
| CAT | CAJ | doub | 1.35Å | 1.31Å | Aromatic |
| CAF | CAV | doub | 1.39Å | 1.37Å | Aromatic |
| NAN | NAO | doub | 1.29Å | 1.28Å | Aromatic |
| CAE | CAS | doub | 1.38Å | 1.37Å | Aromatic |
| CAJ | NAX | sing | 1.35Å | 1.35Å | Aromatic |
| CAV | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | OAP | sing | 1.36Å | 1.35Å | |
| CAS | CL | sing | 1.74Å | 1.83Å | |
| NAO | NAX | sing | 1.29Å | 1.23Å | Aromatic |
| NAX | CAM | sing | 1.46Å | 1.52Å | |
| OAP | CAU | sing | 1.36Å | 1.34Å | |
| CAU | CAH | doub | 1.39Å | 1.37Å | Aromatic |
| CAU | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.37Å | Aromatic |
| CAG | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| OAA | CAQ | sing | 1.36Å | 1.34Å | |
| CAQ | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAR | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAR | CAM | sing | 1.51Å | 1.38Å | |
| CAE | H1 | sing | 1.08Å | 1.08Å | |
| CAC | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| OAA | H6 | sing | 0.97Å | 0.95Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAW | H12 | sing | 1.09Å | 1.10Å | |
| CAK | H13 | sing | 1.09Å | 1.10Å | |
| CAK | H14 | sing | 1.09Å | 1.10Å | |
| CAL | H15 | sing | 1.09Å | 1.10Å | |
| CAL | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAL | CAW | 60.4° | 60.0° |
| CAL | CAK | CAW | 61.1° | 60.0° |
| CAL | CAK | H13 | 119.8° | 117.5° |
| CAL | CAK | H14 | 119.8° | 117.5° |
| CAK | CAL | H15 | 119.9° | 117.5° |
| CAK | CAL | H16 | 119.9° | 117.5° |
| CAL | CAW | CAK | 58.4° | 60.0° |
| CAL | CAW | CAT | 123.4° | 117.5° |
| CAL | CAW | H12 | 116.3° | 117.5° |
| CAW | CAL | H15 | 119.9° | 117.5° |
| CAW | CAL | H16 | 119.9° | 117.5° |
| CAK | CAW | CAT | 110.0° | 117.5° |
| CAK | CAW | H12 | 116.5° | 117.5° |
| CAW | CAK | H13 | 119.8° | 117.5° |
| CAW | CAK | H14 | 119.8° | 117.5° |
| CAW | CAT | NAN | 122.1° | 126.7° |
| CAW | CAT | CAJ | 130.6° | 126.8° |
| CAT | CAW | H12 | 117.1° | 115.6° |
| CAC | CAD | CAF | 119.8° | 120.0° |
| CAD | CAC | CAE | 120.8° | 120.1° |
| CAD | CAC | H2 | 119.6° | 119.9° |
| CAC | CAD | H3 | 120.1° | 120.0° |
| CAD | CAF | CAV | 118.4° | 120.0° |
| CAF | CAD | H3 | 120.1° | 120.0° |
| CAD | CAF | H4 | 120.8° | 120.0° |
| CAC | CAE | CAS | 120.0° | 120.1° |
| CAC | CAE | H1 | 120.0° | 119.9° |
| CAE | CAC | H2 | 119.6° | 120.0° |
| NAN | CAT | CAJ | 107.3° | 106.5° |
| CAT | NAN | NAO | 108.6° | 108.9° |
| CAT | CAJ | NAX | 104.7° | 106.2° |
| CAT | CAJ | H11 | 127.6° | 126.9° |
| CAF | CAV | CAS | 122.6° | 119.8° |
| CAF | CAV | OAP | 125.2° | 120.1° |
| CAV | CAF | H4 | 120.8° | 120.0° |
| NAN | NAO | NAX | 109.6° | 110.2° |
| CAE | CAS | CAV | 118.4° | 119.9° |
| CAE | CAS | CL | 121.6° | 120.0° |
| CAS | CAE | H1 | 120.0° | 120.0° |
| CAJ | NAX | NAO | 109.8° | 108.3° |
| CAJ | NAX | CAM | 129.7° | 125.9° |
| NAX | CAJ | H11 | 127.6° | 126.9° |
| CAS | CAV | OAP | 112.2° | 120.1° |
| CAV | CAS | CL | 120.0° | 120.0° |
| CAV | OAP | CAU | 126.2° | 118.0° |
| NAO | NAX | CAM | 120.5° | 125.8° |
| NAX | CAM | CAR | 106.7° | 109.5° |
| NAX | CAM | H9 | 110.1° | 109.5° |
| NAX | CAM | H10 | 110.1° | 109.5° |
| OAP | CAU | CAH | 117.8° | 120.0° |
| OAP | CAU | CAQ | 119.9° | 120.1° |
| CAH | CAU | CAQ | 122.1° | 119.9° |
| CAU | CAH | CAG | 118.7° | 120.0° |
| CAU | CAH | H7 | 120.6° | 120.0° |
| CAU | CAQ | OAA | 118.1° | 120.1° |
| CAU | CAQ | CAI | 119.5° | 119.8° |
| CAH | CAG | CAR | 120.3° | 120.1° |
| CAG | CAH | H7 | 120.6° | 120.0° |
| CAH | CAG | H8 | 119.8° | 119.9° |
| CAG | CAR | CAI | 120.7° | 120.1° |
| CAG | CAR | CAM | 117.9° | 119.9° |
| CAR | CAG | H8 | 119.8° | 119.9° |
| OAA | CAQ | CAI | 122.4° | 120.1° |
| CAQ | OAA | H6 | 109.5° | 114.0° |
| CAQ | CAI | CAR | 118.6° | 120.0° |
| CAQ | CAI | H5 | 120.7° | 120.0° |
| CAI | CAR | CAM | 121.4° | 119.9° |
| CAR | CAI | H5 | 120.7° | 120.0° |
| CAR | CAM | H9 | 110.2° | 109.4° |
| CAR | CAM | H10 | 110.2° | 109.4° |
| H9 | CAM | H10 | 109.5° | 109.5° |
| H13 | CAK | H14 | 109.5° | 115.6° |
| H15 | CAL | H16 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAL | CAW | H15 | 109.6° | 107.5° |
| CAK | CAL | CAW | H16 | 109.6° | 107.5° |
| CAL | CAK | CAW | H13 | 109.8° | 107.5° |
| CAL | CAK | CAW | H14 | 109.7° | 107.5° |
| CAK | CAL | CAW | CAT | 94.4° | 107.5° |
| CAK | CAL | CAW | H12 | 106.3° | 107.5° |
| CAL | CAK | H13 | H14 | 144.1° | 145.7° |
| CAK | CAL | H15 | H16 | 144.5° | 145.7° |
| CAL | CAW | CAT | H12 | 159.2° | 145.7° |
| CAL | CAW | CAT | NAN | 140.4° | 163.8° |
| CAL | CAW | CAT | CAJ | 36.6° | 16.3° |
| CAW | CAL | H15 | H16 | 144.5° | 145.7° |
| CAK | CAW | CAT | H12 | 136.1° | 145.6° |
| CAK | CAW | CAT | NAN | 75.7° | 95.1° |
| CAK | CAW | CAT | CAJ | 101.3° | 85.0° |
| CAW | CAK | H13 | H14 | 144.2° | 145.7° |
| CAW | CAT | NAN | CAJ | 177.6° | 179.9° |
| CAW | CAT | NAN | NAO | 177.3° | 179.9° |
| CAW | CAT | CAJ | NAX | 177.2° | 179.8° |
| CAW | CAT | CAJ | H11 | 2.8° | 0.2° |
| CAT | CAW | CAK | H13 | 132.6° | 0.0° |
| CAT | CAW | CAK | H14 | 7.9° | 145.0° |
| CAT | CAW | CAL | H15 | 15.2° | 145.0° |
| CAT | CAW | CAL | H16 | 156.1° | 0.0° |
| CAC | CAD | CAF | H3 | 180.0° | 179.9° |
| CAD | CAC | CAE | H2 | 180.0° | 180.0° |
| CAC | CAD | CAF | CAV | 0.8° | 0.3° |
| CAD | CAC | CAE | CAS | 0.9° | 0.0° |
| CAD | CAC | CAE | H1 | 179.2° | 180.0° |
| CAC | CAD | CAF | H4 | 179.3° | 180.0° |
| CAF | CAD | CAC | CAE | 1.2° | 0.0° |
| CAD | CAF | CAV | H4 | 180.0° | 179.7° |
| CAD | CAF | CAV | CAS | 0.1° | 0.5° |
| CAD | CAF | CAV | OAP | 179.7° | 179.9° |
| CAF | CAD | CAC | H2 | 178.8° | 179.9° |
| CAC | CAE | CAS | H1 | 180.0° | 179.9° |
| CAC | CAE | CAS | CAV | 0.0° | 0.2° |
| CAC | CAE | CAS | CL | 179.9° | 180.0° |
| CAE | CAC | CAD | H3 | 178.8° | 179.9° |
| NAN | CAT | CAJ | NAX | 0.1° | 0.2° |
| CAT | NAN | NAO | NAX | 0.4° | 0.2° |
| NAN | CAT | CAJ | H11 | 179.9° | 179.8° |
| NAN | CAT | CAW | H12 | 60.4° | 50.5° |
| CAJ | CAT | NAN | NAO | 0.3° | 0.0° |
| CAT | CAJ | NAX | H11 | 180.0° | 180.0° |
| CAT | CAJ | NAX | NAO | 0.2° | 0.3° |
| CAT | CAJ | NAX | CAM | 179.2° | 179.9° |
| CAJ | CAT | CAW | H12 | 122.7° | 129.4° |
| CAF | CAV | CAS | CAE | 0.5° | 0.5° |
| CAF | CAV | CAS | OAP | 179.9° | 179.5° |
| CAF | CAV | CAS | CL | 179.4° | 179.7° |
| CAF | CAV | OAP | CAU | 13.9° | 5.3° |
| CAV | CAF | CAD | H3 | 179.3° | 179.8° |
| NAN | NAO | NAX | CAJ | 0.4° | 0.3° |
| NAN | NAO | NAX | CAM | 179.1° | 180.0° |
| CAE | CAS | CAV | CL | 179.9° | 179.8° |
| CAE | CAS | CAV | OAP | 179.4° | 180.0° |
| CAS | CAE | CAC | H2 | 179.1° | 180.0° |
| CAJ | NAX | NAO | CAM | 179.5° | 179.7° |
| CAJ | NAX | CAM | CAR | 59.9° | 125.0° |
| CAJ | NAX | CAM | H9 | 179.5° | 5.1° |
| CAJ | NAX | CAM | H10 | 59.6° | 115.0° |
| CAS | CAV | OAP | CAU | 165.9° | 175.2° |
| CAV | CAS | CAE | H1 | 180.0° | 179.7° |
| CAS | CAV | CAF | H4 | 179.8° | 179.8° |
| OAP | CAV | CAS | CL | 0.7° | 0.2° |
| CAV | OAP | CAU | CAH | 121.3° | 94.3° |
| CAV | OAP | CAU | CAQ | 63.1° | 85.9° |
| OAP | CAV | CAF | H4 | 0.3° | 0.2° |
| CL | CAS | CAE | H1 | 0.1° | 0.1° |
| NAO | NAX | CAM | CAR | 119.4° | 55.3° |
| NAO | NAX | CAM | H9 | 0.2° | 175.3° |
| NAO | NAX | CAM | H10 | 121.0° | 64.6° |
| NAO | NAX | CAJ | H11 | 179.8° | 179.7° |
| NAX | CAM | CAR | CAG | 71.2° | 90.0° |
| NAX | CAM | CAR | CAI | 108.3° | 90.3° |
| NAX | CAM | CAR | H9 | 119.6° | 120.0° |
| NAX | CAM | CAR | H10 | 119.5° | 120.0° |
| NAX | CAM | H9 | H10 | 121.2° | 120.1° |
| CAM | NAX | CAJ | H11 | 0.8° | 0.0° |
| OAP | CAU | CAH | CAQ | 175.5° | 179.8° |
| OAP | CAU | CAH | CAG | 178.0° | 180.0° |
| OAP | CAU | CAQ | OAA | 3.7° | 0.0° |
| OAP | CAU | CAQ | CAI | 177.4° | 180.0° |
| OAP | CAU | CAH | H7 | 2.0° | 0.1° |
| CAU | CAH | CAG | H7 | 180.0° | 179.9° |
| CAU | CAH | CAG | CAR | 1.4° | 0.0° |
| CAH | CAU | CAQ | OAA | 179.1° | 179.8° |
| CAH | CAU | CAQ | CAI | 2.0° | 0.2° |
| CAU | CAH | CAG | H8 | 178.6° | 180.0° |
| CAQ | CAU | CAH | CAG | 2.5° | 0.2° |
| CAU | CAQ | OAA | CAI | 178.8° | 180.0° |
| CAU | CAQ | CAI | CAR | 0.3° | 0.0° |
| CAU | CAQ | CAI | H5 | 179.7° | 180.0° |
| CAU | CAQ | OAA | H6 | 180.0° | 89.9° |
| CAQ | CAU | CAH | H7 | 177.5° | 179.7° |
| CAH | CAG | CAR | H8 | 180.0° | 180.0° |
| CAH | CAG | CAR | CAI | 0.2° | 0.2° |
| CAH | CAG | CAR | CAM | 179.3° | 180.0° |
| CAG | CAR | CAI | CAQ | 0.7° | 0.3° |
| CAG | CAR | CAI | CAM | 179.5° | 179.8° |
| CAG | CAR | CAI | H5 | 179.2° | 179.8° |
| CAR | CAG | CAH | H7 | 178.6° | 179.9° |
| CAG | CAR | CAM | H9 | 48.3° | 150.0° |
| CAG | CAR | CAM | H10 | 169.2° | 30.1° |
| OAA | CAQ | CAI | CAR | 179.2° | 180.0° |
| OAA | CAQ | CAI | H5 | 0.9° | 0.0° |
| CAQ | CAI | CAR | H5 | 180.0° | 180.0° |
| CAQ | CAI | CAR | CAM | 178.8° | 180.0° |
| CAI | CAQ | OAA | H6 | 1.1° | 90.1° |
| CAI | CAR | CAG | H8 | 179.8° | 179.7° |
| CAI | CAR | CAM | H9 | 132.1° | 29.8° |
| CAI | CAR | CAM | H10 | 11.2° | 149.7° |
| CAM | CAR | CAI | H5 | 1.2° | 0.0° |
| CAM | CAR | CAG | H8 | 0.7° | 0.1° |
| CAR | CAM | H9 | H10 | 121.3° | 119.9° |
| H1 | CAE | CAC | H2 | 0.8° | 0.1° |
| H2 | CAC | CAD | H3 | 1.2° | 0.0° |
| H3 | CAD | CAF | H4 | 0.7° | 0.1° |
| H7 | CAH | CAG | H8 | 1.3° | 0.0° |
| H12 | CAW | CAK | H13 | 3.8° | 145.0° |
| H12 | CAW | CAK | H14 | 144.3° | 0.1° |
| H12 | CAW | CAL | H15 | 144.1° | 0.0° |
| H12 | CAW | CAL | H16 | 3.3° | 145.0° |
| H13 | CAK | CAL | H15 | 140.6° | 145.0° |
| H13 | CAK | CAL | H16 | 0.2° | 0.0° |
| H14 | CAK | CAL | H15 | 0.2° | 0.1° |
| H14 | CAK | CAL | H16 | 140.6° | 145.1° |
