EXX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BRD | CAM | sing | 1.89Å | 1.94Å | |
| BRF | CAO | sing | 1.89Å | 1.93Å | |
| CAM | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAL | sing | 1.39Å | 1.35Å | Aromatic |
| BRC | CAL | sing | 1.89Å | 1.96Å | |
| CAO | CAQ | sing | 1.39Å | 1.42Å | Aromatic |
| CAL | CAN | doub | 1.38Å | 1.38Å | Aromatic |
| CAQ | NAU | sing | 1.38Å | 1.38Å | Aromatic |
| CAQ | CAP | doub | 1.40Å | 1.36Å | Aromatic |
| OAB | CAR | sing | 1.43Å | 1.45Å | |
| CAT | NAU | sing | 1.47Å | 1.29Å | |
| CAT | OAK | sing | 1.45Å | 1.45Å | |
| CAT | CAI | sing | 1.54Å | 1.64Å | |
| CAN | CAP | sing | 1.40Å | 1.39Å | Aromatic |
| CAN | BRE | sing | 1.89Å | 1.92Å | |
| NAU | CAG | sing | 1.36Å | 1.36Å | Aromatic |
| OAK | CAS | sing | 1.44Å | 1.41Å | |
| CAP | NAJ | sing | 1.36Å | 1.35Å | Aromatic |
| CAI | CAR | sing | 1.55Å | 1.43Å | |
| CAR | CAS | sing | 1.55Å | 1.39Å | |
| CAS | CAH | sing | 1.53Å | 1.62Å | |
| CAG | NAJ | doub | 1.30Å | 1.35Å | Aromatic |
| CAH | OAA | sing | 1.43Å | 1.39Å | |
| CAG | H1 | sing | 1.08Å | 1.08Å | |
| CAT | H2 | sing | 1.09Å | 1.10Å | |
| CAI | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAR | H5 | sing | 1.09Å | 1.10Å | |
| OAB | H6 | sing | 0.97Å | 0.95Å | |
| CAS | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.09Å | 1.10Å | |
| CAH | H9 | sing | 1.09Å | 1.10Å | |
| OAA | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BRD | CAM | CAO | 121.6° | 119.8° |
| BRD | CAM | CAL | 116.8° | 119.8° |
| BRF | CAO | CAM | 117.4° | 120.0° |
| BRF | CAO | CAQ | 122.0° | 120.1° |
| CAO | CAM | CAL | 121.6° | 120.4° |
| CAM | CAO | CAQ | 120.6° | 119.9° |
| CAM | CAL | BRC | 119.9° | 119.7° |
| CAM | CAL | CAN | 117.3° | 120.5° |
| BRC | CAL | CAN | 122.7° | 119.8° |
| CAO | CAQ | NAU | 135.7° | 134.1° |
| CAO | CAQ | CAP | 117.2° | 119.9° |
| CAL | CAN | CAP | 122.5° | 119.8° |
| CAL | CAN | BRE | 119.8° | 120.1° |
| NAU | CAQ | CAP | 107.1° | 106.0° |
| CAQ | NAU | CAT | 128.9° | 126.3° |
| CAQ | NAU | CAG | 107.5° | 107.3° |
| CAQ | CAP | CAN | 120.7° | 119.5° |
| CAQ | CAP | NAJ | 108.9° | 107.0° |
| OAB | CAR | CAI | 110.7° | 110.5° |
| OAB | CAR | CAS | 112.6° | 110.5° |
| OAB | CAR | H5 | 108.7° | 110.6° |
| CAR | OAB | H6 | 109.5° | 114.0° |
| NAU | CAT | OAK | 114.5° | 110.3° |
| NAU | CAT | CAI | 105.4° | 110.3° |
| CAT | NAU | CAG | 123.5° | 126.4° |
| NAU | CAT | H2 | 113.1° | 110.4° |
| OAK | CAT | CAI | 105.0° | 104.8° |
| CAT | OAK | CAS | 105.1° | 105.3° |
| OAK | CAT | H2 | 110.3° | 110.4° |
| CAT | CAI | CAR | 101.0° | 104.1° |
| CAI | CAT | H2 | 107.9° | 110.5° |
| CAT | CAI | H3 | 111.5° | 110.5° |
| CAT | CAI | H4 | 111.5° | 110.6° |
| CAP | CAN | BRE | 117.6° | 120.1° |
| CAN | CAP | NAJ | 130.4° | 133.5° |
| NAU | CAG | NAJ | 108.5° | 110.1° |
| NAU | CAG | H1 | 125.8° | 125.0° |
| OAK | CAS | CAR | 113.2° | 104.8° |
| OAK | CAS | CAH | 113.3° | 110.4° |
| OAK | CAS | H7 | 105.8° | 110.3° |
| CAP | NAJ | CAG | 108.0° | 109.6° |
| CAI | CAR | CAS | 106.3° | 104.1° |
| CAR | CAI | H3 | 111.6° | 110.5° |
| CAR | CAI | H4 | 111.5° | 110.5° |
| CAI | CAR | H5 | 109.0° | 110.6° |
| CAR | CAS | CAH | 113.8° | 110.4° |
| CAS | CAR | H5 | 109.4° | 110.4° |
| CAR | CAS | H7 | 105.9° | 110.3° |
| CAS | CAH | OAA | 111.4° | 109.5° |
| CAH | CAS | H7 | 103.7° | 110.4° |
| CAS | CAH | H8 | 109.0° | 109.4° |
| CAS | CAH | H9 | 109.0° | 109.5° |
| NAJ | CAG | H1 | 125.7° | 124.9° |
| OAA | CAH | H8 | 109.0° | 109.5° |
| OAA | CAH | H9 | 109.0° | 109.5° |
| CAH | OAA | H10 | 109.5° | 114.0° |
| H3 | CAI | H4 | 109.5° | 110.6° |
| H8 | CAH | H9 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BRD | CAM | CAO | BRF | 1.9° | 0.0° |
| BRD | CAM | CAO | CAL | 178.8° | 180.0° |
| BRD | CAM | CAL | BRC | 0.1° | 0.0° |
| BRD | CAM | CAO | CAQ | 178.5° | 180.0° |
| BRD | CAM | CAL | CAN | 178.5° | 179.9° |
| BRF | CAO | CAM | CAQ | 179.6° | 179.9° |
| BRF | CAO | CAM | CAL | 179.2° | 179.9° |
| BRF | CAO | CAQ | NAU | 2.0° | 0.0° |
| BRF | CAO | CAQ | CAP | 179.8° | 179.9° |
| CAO | CAM | CAL | BRC | 178.8° | 180.0° |
| CAO | CAM | CAL | CAN | 0.3° | 0.0° |
| CAM | CAO | CAQ | NAU | 178.4° | 180.0° |
| CAM | CAO | CAQ | CAP | 0.2° | 0.0° |
| CAM | CAL | BRC | CAN | 178.3° | 179.9° |
| CAL | CAM | CAO | CAQ | 0.3° | 0.0° |
| CAM | CAL | CAN | CAP | 0.2° | 0.1° |
| CAM | CAL | CAN | BRE | 179.7° | 179.7° |
| BRC | CAL | CAN | CAP | 178.2° | 180.0° |
| BRC | CAL | CAN | BRE | 1.4° | 0.2° |
| CAO | CAQ | NAU | CAP | 178.3° | 180.0° |
| CAO | CAQ | NAU | CAT | 4.7° | 0.0° |
| CAO | CAQ | CAP | CAN | 0.7° | 0.0° |
| CAO | CAQ | NAU | CAG | 180.0° | 180.0° |
| CAO | CAQ | CAP | NAJ | 179.4° | 179.8° |
| CAL | CAN | CAP | CAQ | 0.7° | 0.0° |
| CAL | CAN | CAP | BRE | 179.5° | 179.8° |
| CAL | CAN | CAP | NAJ | 179.4° | 179.8° |
| CAQ | NAU | CAT | CAG | 174.7° | 180.0° |
| CAQ | NAU | CAT | OAK | 125.4° | 156.5° |
| CAQ | NAU | CAT | CAI | 119.7° | 88.2° |
| NAU | CAQ | CAP | CAN | 179.4° | 180.0° |
| NAU | CAQ | CAP | NAJ | 0.7° | 0.1° |
| CAQ | NAU | CAG | NAJ | 1.9° | 0.2° |
| CAQ | NAU | CAG | H1 | 178.1° | 179.8° |
| CAQ | NAU | CAT | H2 | 2.1° | 34.2° |
| CAP | CAQ | NAU | CAT | 176.9° | 180.0° |
| CAQ | CAP | CAN | NAJ | 179.8° | 179.8° |
| CAQ | CAP | CAN | BRE | 179.7° | 179.7° |
| CAP | CAQ | NAU | CAG | 1.6° | 0.0° |
| CAQ | CAP | NAJ | CAG | 0.5° | 0.2° |
| OAB | CAR | CAI | CAT | 93.3° | 118.6° |
| OAB | CAR | CAS | OAK | 90.6° | 142.6° |
| OAB | CAR | CAI | CAS | 122.6° | 118.7° |
| OAB | CAR | CAI | H5 | 119.5° | 122.8° |
| OAB | CAR | CAS | H5 | 121.0° | 122.7° |
| OAB | CAR | CAS | CAH | 138.2° | 98.5° |
| OAB | CAR | CAI | H3 | 25.4° | 0.0° |
| OAB | CAR | CAI | H4 | 148.1° | 122.7° |
| OAB | CAR | CAS | H7 | 24.9° | 23.8° |
| NAU | CAT | OAK | CAI | 115.1° | 118.8° |
| NAU | CAT | OAK | H2 | 128.9° | 122.3° |
| NAU | CAT | CAI | H2 | 121.1° | 122.4° |
| NAU | CAT | OAK | CAS | 118.8° | 159.3° |
| NAU | CAT | CAI | CAR | 141.7° | 142.8° |
| CAT | NAU | CAG | NAJ | 177.6° | 179.9° |
| CAT | NAU | CAG | H1 | 2.4° | 0.2° |
| NAU | CAT | CAI | H3 | 99.6° | 98.6° |
| NAU | CAT | CAI | H4 | 23.1° | 24.1° |
| OAK | CAT | CAI | H2 | 117.6° | 118.9° |
| OAK | CAT | NAU | CAG | 59.9° | 23.5° |
| OAK | CAT | CAI | CAR | 20.4° | 24.0° |
| CAT | OAK | CAS | CAR | 15.8° | 40.5° |
| CAT | OAK | CAS | CAH | 115.7° | 159.4° |
| OAK | CAT | CAI | H3 | 139.1° | 142.6° |
| OAK | CAT | CAI | H4 | 98.2° | 94.6° |
| CAT | OAK | CAS | H7 | 131.3° | 78.3° |
| CAI | CAT | NAU | CAG | 54.9° | 91.8° |
| CAI | CAT | OAK | CAS | 3.7° | 40.5° |
| CAT | CAI | CAR | H3 | 118.6° | 118.6° |
| CAT | CAI | CAR | H4 | 118.6° | 118.7° |
| CAT | CAI | CAR | CAS | 29.3° | 0.1° |
| CAT | CAI | H3 | H4 | 123.9° | 122.7° |
| CAT | CAI | CAR | H5 | 147.2° | 118.6° |
| CAN | CAP | NAJ | CAG | 179.4° | 180.0° |
| BRE | CAN | CAP | NAJ | 0.1° | 0.1° |
| NAU | CAG | NAJ | CAP | 1.5° | 0.3° |
| NAU | CAG | NAJ | H1 | 180.0° | 179.7° |
| CAG | NAU | CAT | H2 | 172.5° | 145.8° |
| OAK | CAS | CAR | CAI | 30.9° | 23.9° |
| OAK | CAS | CAR | CAH | 131.3° | 118.8° |
| OAK | CAS | CAR | H7 | 115.5° | 118.8° |
| OAK | CAS | CAH | H7 | 114.2° | 122.3° |
| OAK | CAS | CAH | OAA | 79.2° | 66.4° |
| CAS | OAK | CAT | H2 | 112.3° | 78.4° |
| OAK | CAS | CAR | H5 | 148.4° | 94.7° |
| OAK | CAS | CAH | H8 | 41.1° | 173.5° |
| OAK | CAS | CAH | H9 | 160.5° | 53.6° |
| CAP | NAJ | CAG | H1 | 178.5° | 179.9° |
| CAI | CAR | CAS | H5 | 117.6° | 118.7° |
| CAI | CAR | CAS | CAH | 100.4° | 142.8° |
| CAR | CAI | CAT | H2 | 97.2° | 94.8° |
| CAR | CAI | H3 | H4 | 124.0° | 122.6° |
| CAI | CAR | OAB | H6 | 180.0° | 61.5° |
| CAI | CAR | CAS | H7 | 146.3° | 94.8° |
| CAR | CAS | CAH | H7 | 114.6° | 122.3° |
| CAR | CAS | CAH | OAA | 52.1° | 178.2° |
| CAS | CAR | CAI | H3 | 147.9° | 118.7° |
| CAS | CAR | CAI | H4 | 89.3° | 118.6° |
| CAS | CAR | OAB | H6 | 61.1° | 176.1° |
| CAR | CAS | CAH | H8 | 172.4° | 58.1° |
| CAR | CAS | CAH | H9 | 68.2° | 61.8° |
| CAS | CAH | OAA | H8 | 120.3° | 120.0° |
| CAS | CAH | OAA | H9 | 120.3° | 120.0° |
| CAH | CAS | CAR | H5 | 17.2° | 24.1° |
| CAS | CAH | H8 | H9 | 119.1° | 120.0° |
| CAS | CAH | OAA | H10 | 180.0° | 180.0° |
| OAA | CAH | CAS | H7 | 166.7° | 55.8° |
| OAA | CAH | H8 | H9 | 119.1° | 120.0° |
| H2 | CAT | CAI | H3 | 21.4° | 23.7° |
| H2 | CAT | CAI | H4 | 144.2° | 146.5° |
| H3 | CAI | CAR | H5 | 94.2° | 122.7° |
| H4 | CAI | CAR | H5 | 28.6° | 0.1° |
| H5 | CAR | OAB | H6 | 60.3° | 61.3° |
| H5 | CAR | CAS | H7 | 96.1° | 146.5° |
| H7 | CAS | CAH | H8 | 73.0° | 64.2° |
| H7 | CAS | CAH | H9 | 46.4° | 175.9° |
| H8 | CAH | OAA | H10 | 59.7° | 60.0° |
| H9 | CAH | OAA | H10 | 59.7° | 60.0° |
