XNL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAD | sing | 1.53Å | 1.50Å | |
| CAC | CAB | sing | 1.53Å | 1.50Å | |
| CAD | CAE | sing | 1.53Å | 1.50Å | |
| CAB | CAA | sing | 1.53Å | 1.50Å | |
| CAE | CAF | sing | 1.53Å | 1.51Å | |
| CAA | CAF | sing | 1.53Å | 1.51Å | |
| CAF | CAG | sing | 1.53Å | 1.56Å | |
| CAG | OAV | sing | 1.43Å | 1.42Å | |
| CAG | CAH | sing | 1.53Å | 1.53Å | |
| CAH | NAI | sing | 1.46Å | 1.46Å | |
| CAU | CAT | doub | 1.38Å | 1.37Å | Aromatic |
| CAU | CAM | sing | 1.39Å | 1.31Å | Aromatic |
| NAI | CAM | sing | 1.38Å | 1.31Å | Aromatic |
| NAI | CAJ | sing | 1.38Å | 1.31Å | Aromatic |
| CAT | CAS | sing | 1.39Å | 1.37Å | Aromatic |
| CAM | CAL | doub | 1.40Å | 1.31Å | Aromatic |
| CAJ | CAN | doub | 1.39Å | 1.31Å | Aromatic |
| CAJ | CAK | sing | 1.41Å | 1.30Å | Aromatic |
| CAN | NAO | sing | 1.32Å | 1.37Å | Aromatic |
| CAS | CAR | doub | 1.38Å | 1.37Å | Aromatic |
| CAL | CAK | sing | 1.47Å | 1.31Å | Aromatic |
| CAL | CAR | sing | 1.39Å | 1.31Å | Aromatic |
| CAK | CAQ | doub | 1.39Å | 1.32Å | Aromatic |
| NAO | CAP | doub | 1.32Å | 1.34Å | Aromatic |
| CAQ | CAP | sing | 1.38Å | 1.36Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAD | H7 | sing | 1.09Å | 1.10Å | |
| CAD | H8 | sing | 1.09Å | 1.10Å | |
| CAE | H9 | sing | 1.09Å | 1.10Å | |
| CAE | H10 | sing | 1.09Å | 1.10Å | |
| CAF | H11 | sing | 1.09Å | 1.10Å | |
| CAG | H12 | sing | 1.09Å | 1.10Å | |
| OAV | H13 | sing | 0.97Å | 0.95Å | |
| CAH | H14 | sing | 1.09Å | 1.10Å | |
| CAH | H15 | sing | 1.09Å | 1.10Å | |
| CAU | H16 | sing | 1.08Å | 1.08Å | |
| CAT | H17 | sing | 1.08Å | 1.08Å | |
| CAS | H18 | sing | 1.08Å | 1.08Å | |
| CAR | H19 | sing | 1.08Å | 1.08Å | |
| CAN | H20 | sing | 1.08Å | 1.08Å | |
| CAP | H21 | sing | 1.08Å | 1.08Å | |
| CAQ | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAC | CAB | 110.3° | 109.5° |
| CAC | CAD | CAE | 109.9° | 109.5° |
| CAD | CAC | H5 | 109.3° | 109.5° |
| CAD | CAC | H6 | 109.3° | 109.5° |
| CAC | CAD | H7 | 109.4° | 109.5° |
| CAC | CAD | H8 | 109.4° | 109.5° |
| CAC | CAB | CAA | 108.6° | 109.5° |
| CAC | CAB | H3 | 109.7° | 109.5° |
| CAC | CAB | H4 | 109.7° | 109.5° |
| CAB | CAC | H5 | 109.3° | 109.4° |
| CAB | CAC | H6 | 109.3° | 109.5° |
| CAD | CAE | CAF | 109.0° | 109.5° |
| CAE | CAD | H7 | 109.4° | 109.4° |
| CAE | CAD | H8 | 109.4° | 109.5° |
| CAD | CAE | H9 | 109.6° | 109.5° |
| CAD | CAE | H10 | 109.6° | 109.4° |
| CAB | CAA | CAF | 108.0° | 109.5° |
| CAB | CAA | H1 | 109.8° | 109.4° |
| CAB | CAA | H2 | 109.8° | 109.5° |
| CAA | CAB | H3 | 109.7° | 109.4° |
| CAA | CAB | H4 | 109.7° | 109.5° |
| CAE | CAF | CAA | 106.1° | 109.5° |
| CAE | CAF | CAG | 112.3° | 109.4° |
| CAF | CAE | H9 | 109.6° | 109.5° |
| CAF | CAE | H10 | 109.6° | 109.5° |
| CAE | CAF | H11 | 108.1° | 109.4° |
| CAA | CAF | CAG | 114.7° | 109.5° |
| CAF | CAA | H1 | 109.8° | 109.5° |
| CAF | CAA | H2 | 109.8° | 109.5° |
| CAA | CAF | H11 | 108.0° | 109.5° |
| CAF | CAG | OAV | 111.4° | 109.5° |
| CAF | CAG | CAH | 113.3° | 109.5° |
| CAG | CAF | H11 | 107.5° | 109.5° |
| CAF | CAG | H12 | 107.2° | 109.5° |
| OAV | CAG | CAH | 108.3° | 109.4° |
| OAV | CAG | H12 | 109.0° | 109.4° |
| CAG | OAV | H13 | 109.5° | 114.0° |
| CAG | CAH | NAI | 114.4° | 109.5° |
| CAH | CAG | H12 | 107.5° | 109.5° |
| CAG | CAH | H14 | 108.2° | 109.4° |
| CAG | CAH | H15 | 108.2° | 109.4° |
| CAH | NAI | CAM | 127.5° | 124.9° |
| CAH | NAI | CAJ | 124.7° | 124.9° |
| NAI | CAH | H14 | 108.2° | 109.5° |
| NAI | CAH | H15 | 108.2° | 109.5° |
| CAT | CAU | CAM | 119.9° | 120.0° |
| CAU | CAT | CAS | 118.9° | 120.6° |
| CAT | CAU | H16 | 120.0° | 120.0° |
| CAU | CAT | H17 | 120.5° | 119.7° |
| CAU | CAM | NAI | 131.3° | 132.2° |
| CAU | CAM | CAL | 120.9° | 119.3° |
| CAM | CAU | H16 | 120.0° | 120.0° |
| CAM | NAI | CAJ | 107.8° | 110.3° |
| NAI | CAM | CAL | 107.8° | 108.4° |
| NAI | CAJ | CAN | 131.8° | 133.2° |
| NAI | CAJ | CAK | 108.4° | 108.3° |
| CAT | CAS | CAR | 118.3° | 120.2° |
| CAS | CAT | H17 | 120.6° | 119.7° |
| CAT | CAS | H18 | 120.8° | 119.9° |
| CAM | CAL | CAK | 108.1° | 106.4° |
| CAM | CAL | CAR | 122.1° | 120.0° |
| CAN | CAJ | CAK | 119.8° | 118.5° |
| CAJ | CAN | NAO | 120.3° | 120.5° |
| CAJ | CAN | H20 | 119.8° | 119.7° |
| CAJ | CAK | CAL | 107.8° | 106.6° |
| CAJ | CAK | CAQ | 121.7° | 118.8° |
| CAN | NAO | CAP | 120.4° | 122.5° |
| NAO | CAN | H20 | 119.8° | 119.8° |
| CAS | CAR | CAL | 119.9° | 119.8° |
| CAR | CAS | H18 | 120.9° | 119.9° |
| CAS | CAR | H19 | 120.0° | 120.1° |
| CAK | CAL | CAR | 129.8° | 133.6° |
| CAL | CAK | CAQ | 130.5° | 134.6° |
| CAL | CAR | H19 | 120.1° | 120.1° |
| CAK | CAQ | CAP | 121.3° | 118.7° |
| CAK | CAQ | H22 | 119.4° | 120.7° |
| NAO | CAP | CAQ | 116.5° | 121.0° |
| NAO | CAP | H21 | 121.8° | 119.5° |
| CAQ | CAP | H21 | 121.7° | 119.5° |
| CAP | CAQ | H22 | 119.4° | 120.6° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H3 | CAB | H4 | 109.5° | 109.4° |
| H5 | CAC | H6 | 109.5° | 109.4° |
| H7 | CAD | H8 | 109.5° | 109.4° |
| H9 | CAE | H10 | 109.5° | 109.4° |
| H14 | CAH | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAC | CAB | H5 | 120.1° | 120.0° |
| CAD | CAC | CAB | H6 | 120.1° | 120.1° |
| CAC | CAD | CAE | H7 | 120.0° | 120.0° |
| CAC | CAD | CAE | H8 | 120.0° | 120.1° |
| CAD | CAC | CAB | CAA | 58.7° | 60.0° |
| CAC | CAD | CAE | CAF | 59.9° | 60.0° |
| CAD | CAC | CAB | H3 | 178.6° | 60.0° |
| CAD | CAC | CAB | H4 | 61.1° | 180.0° |
| CAD | CAC | H5 | H6 | 119.6° | 120.0° |
| CAC | CAD | H7 | H8 | 119.8° | 120.0° |
| CAC | CAD | CAE | H9 | 179.8° | 180.0° |
| CAC | CAD | CAE | H10 | 60.0° | 60.1° |
| CAB | CAC | CAD | CAE | 56.7° | 60.0° |
| CAC | CAB | CAA | H3 | 119.8° | 120.0° |
| CAC | CAB | CAA | H4 | 119.8° | 120.1° |
| CAC | CAB | CAA | CAF | 64.2° | 60.0° |
| CAC | CAB | CAA | H1 | 55.6° | 60.0° |
| CAC | CAB | CAA | H2 | 176.0° | 180.0° |
| CAC | CAB | H3 | H4 | 120.4° | 120.1° |
| CAB | CAC | H5 | H6 | 119.7° | 120.0° |
| CAB | CAC | CAD | H7 | 63.3° | 60.0° |
| CAB | CAC | CAD | H8 | 176.8° | 180.0° |
| CAD | CAE | CAF | H9 | 119.9° | 120.0° |
| CAD | CAE | CAF | H10 | 119.9° | 120.0° |
| CAD | CAE | CAF | CAA | 64.4° | 60.0° |
| CAD | CAE | CAF | CAG | 169.6° | 180.0° |
| CAE | CAD | CAC | H5 | 63.4° | 180.0° |
| CAE | CAD | CAC | H6 | 176.9° | 60.1° |
| CAE | CAD | H7 | H8 | 119.8° | 120.0° |
| CAD | CAE | H9 | H10 | 120.2° | 119.9° |
| CAD | CAE | CAF | H11 | 51.3° | 60.0° |
| CAB | CAA | CAF | CAE | 66.6° | 60.0° |
| CAB | CAA | CAF | H1 | 119.8° | 120.0° |
| CAB | CAA | CAF | H2 | 119.8° | 120.1° |
| CAB | CAA | CAF | CAG | 168.9° | 180.0° |
| CAB | CAA | H1 | H2 | 120.6° | 120.0° |
| CAA | CAB | H3 | H4 | 120.4° | 119.9° |
| CAA | CAB | CAC | H5 | 61.4° | 180.0° |
| CAA | CAB | CAC | H6 | 178.8° | 60.1° |
| CAB | CAA | CAF | H11 | 49.1° | 60.0° |
| CAE | CAF | CAA | CAG | 124.5° | 120.0° |
| CAE | CAF | CAA | H11 | 115.7° | 120.0° |
| CAE | CAF | CAG | H11 | 118.7° | 119.9° |
| CAE | CAF | CAG | OAV | 20.9° | 180.0° |
| CAE | CAF | CAG | CAH | 143.3° | 60.0° |
| CAE | CAF | CAA | H1 | 53.2° | 60.0° |
| CAE | CAF | CAA | H2 | 173.6° | 180.0° |
| CAF | CAE | CAD | H7 | 60.1° | 60.0° |
| CAF | CAE | CAD | H8 | 180.0° | 180.0° |
| CAF | CAE | H9 | H10 | 120.2° | 120.1° |
| CAE | CAF | CAG | H12 | 98.2° | 60.0° |
| CAA | CAF | CAG | H11 | 120.1° | 120.0° |
| CAA | CAF | CAG | OAV | 100.3° | 60.0° |
| CAA | CAF | CAG | CAH | 22.1° | 180.0° |
| CAF | CAA | H1 | H2 | 120.7° | 120.0° |
| CAF | CAA | CAB | H3 | 176.0° | 60.0° |
| CAF | CAA | CAB | H4 | 55.6° | 180.0° |
| CAA | CAF | CAE | H9 | 175.7° | 180.0° |
| CAA | CAF | CAE | H10 | 55.5° | 60.0° |
| CAA | CAF | CAG | H12 | 140.6° | 60.0° |
| CAF | CAG | OAV | CAH | 125.3° | 120.0° |
| CAF | CAG | OAV | H12 | 118.1° | 120.0° |
| CAF | CAG | CAH | H12 | 118.3° | 120.0° |
| CAF | CAG | CAH | NAI | 156.9° | 175.0° |
| CAG | CAF | CAA | H1 | 71.3° | 60.0° |
| CAG | CAF | CAA | H2 | 49.1° | 60.0° |
| CAG | CAF | CAE | H9 | 49.7° | 60.0° |
| CAG | CAF | CAE | H10 | 70.5° | 60.0° |
| CAF | CAG | OAV | H13 | 180.0° | 60.0° |
| CAF | CAG | CAH | H14 | 82.4° | 65.0° |
| CAF | CAG | CAH | H15 | 36.2° | 55.0° |
| OAV | CAG | CAH | H12 | 117.6° | 120.0° |
| OAV | CAG | CAH | NAI | 78.9° | 65.0° |
| OAV | CAG | CAF | H11 | 139.6° | 60.0° |
| OAV | CAG | CAH | H14 | 41.8° | 55.1° |
| OAV | CAG | CAH | H15 | 160.4° | 175.0° |
| CAG | CAH | NAI | H14 | 120.7° | 120.0° |
| CAG | CAH | NAI | H15 | 120.7° | 120.0° |
| CAG | CAH | NAI | CAM | 75.5° | 90.0° |
| CAG | CAH | NAI | CAJ | 106.5° | 90.3° |
| CAH | CAG | CAF | H11 | 98.0° | 60.0° |
| CAH | CAG | OAV | H13 | 54.7° | 60.0° |
| CAG | CAH | H14 | H15 | 117.7° | 119.9° |
| CAH | NAI | CAM | CAU | 1.9° | 0.0° |
| CAH | NAI | CAM | CAJ | 178.3° | 179.8° |
| CAH | NAI | CAM | CAL | 179.2° | 180.0° |
| CAH | NAI | CAJ | CAN | 1.4° | 0.0° |
| CAH | NAI | CAJ | CAK | 179.1° | 179.9° |
| NAI | CAH | CAG | H12 | 38.7° | 55.0° |
| NAI | CAH | H14 | H15 | 117.8° | 120.1° |
| CAT | CAU | CAM | H16 | 180.0° | 180.0° |
| CAT | CAU | CAM | NAI | 179.3° | 179.9° |
| CAU | CAT | CAS | H17 | 180.0° | 180.0° |
| CAT | CAU | CAM | CAL | 0.4° | 0.0° |
| CAU | CAT | CAS | CAR | 0.5° | 0.0° |
| CAU | CAT | CAS | H18 | 179.5° | 179.9° |
| CAU | CAM | NAI | CAL | 178.9° | 179.9° |
| CAU | CAM | NAI | CAJ | 179.8° | 179.7° |
| CAM | CAU | CAT | CAS | 0.2° | 0.0° |
| CAU | CAM | CAL | CAK | 179.7° | 179.9° |
| CAU | CAM | CAL | CAR | 0.1° | 0.0° |
| CAM | CAU | CAT | H17 | 179.8° | 180.0° |
| CAM | NAI | CAJ | CAN | 179.7° | 179.8° |
| CAM | NAI | CAJ | CAK | 0.8° | 0.3° |
| NAI | CAM | CAL | CAK | 0.6° | 0.0° |
| NAI | CAM | CAL | CAR | 179.0° | 180.0° |
| CAM | NAI | CAH | H14 | 163.8° | 30.0° |
| CAM | NAI | CAH | H15 | 45.2° | 150.1° |
| NAI | CAM | CAU | H16 | 0.8° | 0.0° |
| CAJ | NAI | CAM | CAL | 0.9° | 0.2° |
| NAI | CAJ | CAN | CAK | 179.5° | 179.9° |
| NAI | CAJ | CAN | NAO | 178.3° | 180.0° |
| NAI | CAJ | CAK | CAL | 0.4° | 0.3° |
| NAI | CAJ | CAK | CAQ | 179.4° | 179.9° |
| CAJ | NAI | CAH | H14 | 14.2° | 149.7° |
| CAJ | NAI | CAH | H15 | 132.8° | 29.7° |
| NAI | CAJ | CAN | H20 | 1.7° | 0.0° |
| CAT | CAS | CAR | H18 | 180.0° | 179.9° |
| CAT | CAS | CAR | CAL | 1.0° | 0.0° |
| CAS | CAT | CAU | H16 | 179.8° | 180.0° |
| CAT | CAS | CAR | H19 | 179.0° | 179.9° |
| CAM | CAL | CAK | CAJ | 0.2° | 0.2° |
| CAM | CAL | CAR | CAS | 0.8° | 0.0° |
| CAM | CAL | CAK | CAR | 179.6° | 179.9° |
| CAM | CAL | CAK | CAQ | 179.9° | 180.0° |
| CAL | CAM | CAU | H16 | 179.6° | 180.0° |
| CAM | CAL | CAR | H19 | 179.2° | 179.9° |
| CAJ | CAN | NAO | H20 | 180.0° | 180.0° |
| CAN | CAJ | CAK | CAL | 179.9° | 179.8° |
| CAN | CAJ | CAK | CAQ | 0.2° | 0.0° |
| CAJ | CAN | NAO | CAP | 2.6° | 0.0° |
| CAK | CAJ | CAN | NAO | 1.2° | 0.1° |
| CAJ | CAK | CAL | CAQ | 179.7° | 179.8° |
| CAJ | CAK | CAL | CAR | 179.4° | 179.7° |
| CAJ | CAK | CAQ | CAP | 0.6° | 0.3° |
| CAK | CAJ | CAN | H20 | 178.8° | 179.9° |
| CAJ | CAK | CAQ | H22 | 179.4° | 179.8° |
| CAN | NAO | CAP | CAQ | 2.8° | 0.3° |
| CAN | NAO | CAP | H21 | 177.2° | 179.9° |
| CAS | CAR | CAL | CAK | 179.6° | 179.9° |
| CAS | CAR | CAL | H19 | 180.0° | 180.0° |
| CAR | CAS | CAT | H17 | 179.5° | 180.0° |
| CAL | CAK | CAQ | CAP | 179.7° | 179.4° |
| CAK | CAL | CAR | H19 | 0.3° | 0.1° |
| CAL | CAK | CAQ | H22 | 0.3° | 0.1° |
| CAR | CAL | CAK | CAQ | 0.3° | 0.0° |
| CAL | CAR | CAS | H18 | 179.0° | 180.0° |
| CAK | CAQ | CAP | NAO | 1.9° | 0.5° |
| CAK | CAQ | CAP | H22 | 180.0° | 179.5° |
| CAK | CAQ | CAP | H21 | 178.1° | 179.8° |
| NAO | CAP | CAQ | H21 | 180.0° | 179.7° |
| CAP | NAO | CAN | H20 | 177.4° | 180.0° |
| NAO | CAP | CAQ | H22 | 178.1° | 180.0° |
| H1 | CAA | CAB | H3 | 64.2° | 180.0° |
| H1 | CAA | CAB | H4 | 175.4° | 60.1° |
| H1 | CAA | CAF | H11 | 168.9° | 180.0° |
| H2 | CAA | CAB | H3 | 56.2° | 60.0° |
| H2 | CAA | CAB | H4 | 64.1° | 59.9° |
| H2 | CAA | CAF | H11 | 70.7° | 60.1° |
| H3 | CAB | CAC | H5 | 58.5° | 60.0° |
| H3 | CAB | CAC | H6 | 61.3° | 179.9° |
| H4 | CAB | CAC | H5 | 178.8° | 60.0° |
| H4 | CAB | CAC | H6 | 59.0° | 59.9° |
| H5 | CAC | CAD | H7 | 176.6° | 60.0° |
| H5 | CAC | CAD | H8 | 56.7° | 60.0° |
| H6 | CAC | CAD | H7 | 56.8° | 180.0° |
| H6 | CAC | CAD | H8 | 63.1° | 60.0° |
| H7 | CAD | CAE | H9 | 59.8° | 60.1° |
| H7 | CAD | CAE | H10 | 180.0° | 180.0° |
| H8 | CAD | CAE | H9 | 60.1° | 59.9° |
| H8 | CAD | CAE | H10 | 60.0° | 60.0° |
| H9 | CAE | CAF | H11 | 68.6° | 60.0° |
| H10 | CAE | CAF | H11 | 171.2° | 180.0° |
| H11 | CAF | CAG | H12 | 20.4° | 180.0° |
| H12 | CAG | OAV | H13 | 61.9° | 180.0° |
| H12 | CAG | CAH | H14 | 159.4° | 175.0° |
| H12 | CAG | CAH | H15 | 82.1° | 65.0° |
| H16 | CAU | CAT | H17 | 0.2° | 0.0° |
| H17 | CAT | CAS | H18 | 0.5° | 0.1° |
| H18 | CAS | CAR | H19 | 1.0° | 0.0° |
| H21 | CAP | CAQ | H22 | 1.9° | 0.3° |
