2XC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAU | CAT | doub | 1.38Å | 1.37Å | Aromatic |
| CAU | CAV | sing | 1.38Å | 1.41Å | Aromatic |
| CAT | CAS | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAW | doub | 1.38Å | 1.42Å | Aromatic |
| CAS | CAR | doub | 1.38Å | 1.37Å | Aromatic |
| CAW | CAR | sing | 1.38Å | 1.43Å | Aromatic |
| CAR | CAP | sing | 1.51Å | 1.42Å | |
| CAP | CAQ | sing | 1.53Å | 1.43Å | |
| CAP | CAO | sing | 1.53Å | 1.56Å | |
| CAQ | NAL | sing | 1.47Å | 1.51Å | |
| NAL | CAM | sing | 1.47Å | 1.50Å | |
| NAL | CAK | sing | 1.37Å | 1.32Å | |
| CAO | CAN | sing | 1.53Å | 1.52Å | |
| CAM | CAN | sing | 1.53Å | 1.56Å | |
| CAK | CAI | doub | 1.35Å | 1.53Å | |
| CAI | CAH | sing | 1.41Å | 1.52Å | |
| CAC | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | CAE | sing | 1.40Å | 1.42Å | Aromatic |
| CAB | CAA | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAH | sing | 1.48Å | 1.40Å | |
| CAE | CAF | doub | 1.40Å | 1.39Å | Aromatic |
| CAH | OAJ | doub | 1.22Å | 1.25Å | |
| CAA | CAF | sing | 1.39Å | 1.38Å | Aromatic |
| CAF | OAG | sing | 1.36Å | 1.40Å | |
| CAS | H1 | sing | 1.08Å | 1.08Å | |
| CAT | H2 | sing | 1.08Å | 1.08Å | |
| CAU | H3 | sing | 1.08Å | 1.08Å | |
| CAV | H4 | sing | 1.08Å | 1.08Å | |
| CAW | H5 | sing | 1.08Å | 1.08Å | |
| CAP | H6 | sing | 1.09Å | 1.10Å | |
| CAQ | H7 | sing | 1.09Å | 1.10Å | |
| CAQ | H8 | sing | 1.09Å | 1.10Å | |
| CAO | H9 | sing | 1.09Å | 1.10Å | |
| CAO | H10 | sing | 1.09Å | 1.10Å | |
| CAN | H11 | sing | 1.09Å | 1.10Å | |
| CAN | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| CAI | H16 | sing | 1.08Å | 1.08Å | |
| CAD | H17 | sing | 1.08Å | 1.08Å | |
| CAC | H18 | sing | 1.08Å | 1.08Å | |
| CAB | H19 | sing | 1.08Å | 1.08Å | |
| CAA | H20 | sing | 1.08Å | 1.08Å | |
| OAG | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAT | CAU | CAV | 122.7° | 120.0° |
| CAU | CAT | CAS | 120.2° | 120.0° |
| CAU | CAT | H2 | 119.9° | 120.0° |
| CAT | CAU | H3 | 118.6° | 120.0° |
| CAU | CAV | CAW | 116.8° | 120.0° |
| CAV | CAU | H3 | 118.6° | 120.0° |
| CAU | CAV | H4 | 121.6° | 120.0° |
| CAT | CAS | CAR | 120.0° | 120.0° |
| CAT | CAS | H1 | 120.0° | 120.0° |
| CAS | CAT | H2 | 119.9° | 120.0° |
| CAV | CAW | CAR | 120.1° | 120.0° |
| CAW | CAV | H4 | 121.6° | 120.0° |
| CAV | CAW | H5 | 119.9° | 120.0° |
| CAS | CAR | CAW | 120.1° | 120.0° |
| CAS | CAR | CAP | 111.7° | 120.0° |
| CAR | CAS | H1 | 120.0° | 120.0° |
| CAW | CAR | CAP | 128.1° | 120.0° |
| CAR | CAW | H5 | 120.0° | 120.0° |
| CAR | CAP | CAQ | 107.2° | 109.5° |
| CAR | CAP | CAO | 111.8° | 109.5° |
| CAR | CAP | H6 | 109.6° | 109.5° |
| CAQ | CAP | CAO | 110.7° | 109.3° |
| CAP | CAQ | NAL | 116.2° | 108.8° |
| CAQ | CAP | H6 | 109.5° | 109.5° |
| CAP | CAQ | H7 | 107.8° | 109.6° |
| CAP | CAQ | H8 | 107.7° | 109.6° |
| CAP | CAO | CAN | 110.8° | 109.5° |
| CAO | CAP | H6 | 107.9° | 109.5° |
| CAP | CAO | H9 | 109.2° | 109.5° |
| CAP | CAO | H10 | 109.2° | 109.4° |
| CAQ | NAL | CAM | 112.0° | 118.7° |
| CAQ | NAL | CAK | 112.9° | 120.7° |
| NAL | CAQ | H7 | 107.8° | 109.6° |
| NAL | CAQ | H8 | 107.8° | 109.6° |
| CAM | NAL | CAK | 115.4° | 120.6° |
| NAL | CAM | CAN | 103.5° | 108.8° |
| NAL | CAM | H13 | 110.9° | 109.5° |
| NAL | CAM | H14 | 111.0° | 109.7° |
| NAL | CAK | CAI | 126.3° | 120.0° |
| NAL | CAK | H15 | 116.9° | 120.0° |
| CAO | CAN | CAM | 108.6° | 109.3° |
| CAN | CAO | H9 | 109.1° | 109.4° |
| CAN | CAO | H10 | 109.2° | 109.4° |
| CAO | CAN | H11 | 109.7° | 109.5° |
| CAO | CAN | H12 | 109.7° | 109.4° |
| CAM | CAN | H11 | 109.7° | 109.6° |
| CAM | CAN | H12 | 109.7° | 109.5° |
| CAN | CAM | H13 | 110.9° | 109.6° |
| CAN | CAM | H14 | 110.9° | 109.6° |
| CAK | CAI | CAH | 120.9° | 120.0° |
| CAI | CAK | H15 | 116.9° | 120.0° |
| CAK | CAI | H16 | 119.5° | 120.0° |
| CAI | CAH | CAE | 118.5° | 120.0° |
| CAI | CAH | OAJ | 120.9° | 120.0° |
| CAH | CAI | H16 | 119.5° | 120.0° |
| CAD | CAC | CAB | 120.9° | 120.3° |
| CAC | CAD | CAE | 120.0° | 119.9° |
| CAC | CAD | H17 | 120.0° | 120.0° |
| CAD | CAC | H18 | 119.5° | 119.9° |
| CAC | CAB | CAA | 119.2° | 120.4° |
| CAB | CAC | H18 | 119.5° | 119.9° |
| CAC | CAB | H19 | 120.4° | 119.8° |
| CAD | CAE | CAH | 124.1° | 120.2° |
| CAD | CAE | CAF | 117.8° | 119.6° |
| CAE | CAD | H17 | 120.0° | 120.1° |
| CAB | CAA | CAF | 119.7° | 120.1° |
| CAA | CAB | H19 | 120.4° | 119.8° |
| CAB | CAA | H20 | 120.2° | 119.9° |
| CAH | CAE | CAF | 118.0° | 120.2° |
| CAE | CAH | OAJ | 120.2° | 120.0° |
| CAE | CAF | CAA | 122.3° | 119.7° |
| CAE | CAF | OAG | 118.5° | 120.1° |
| CAA | CAF | OAG | 119.2° | 120.1° |
| CAF | CAA | H20 | 120.1° | 120.0° |
| CAF | OAG | H21 | 109.5° | 114.0° |
| H7 | CAQ | H8 | 109.5° | 109.7° |
| H9 | CAO | H10 | 109.5° | 109.5° |
| H11 | CAN | H12 | 109.5° | 109.5° |
| H13 | CAM | H14 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAT | CAU | CAV | H3 | 180.0° | 180.0° |
| CAU | CAT | CAS | H2 | 180.0° | 179.9° |
| CAT | CAU | CAV | CAW | 2.5° | NaN° |
| CAU | CAT | CAS | CAR | 0.3° | 0.1° |
| CAU | CAT | CAS | H1 | 179.7° | 179.8° |
| CAT | CAU | CAV | H4 | 177.5° | 179.9° |
| CAV | CAU | CAT | CAS | 2.0° | 0.1° |
| CAU | CAV | CAW | H4 | 180.0° | 179.9° |
| CAU | CAV | CAW | CAR | 1.4° | 0.1° |
| CAV | CAU | CAT | H2 | 178.0° | 180.0° |
| CAU | CAV | CAW | H5 | 178.6° | 180.0° |
| CAT | CAS | CAR | H1 | 180.0° | 179.7° |
| CAT | CAS | CAR | CAW | 0.7° | 0.0° |
| CAT | CAS | CAR | CAP | 179.8° | 179.7° |
| CAS | CAT | CAU | H3 | 178.0° | 180.0° |
| CAV | CAW | CAR | CAS | 0.2° | 0.1° |
| CAV | CAW | CAR | H5 | 180.0° | 179.9° |
| CAV | CAW | CAR | CAP | 179.0° | 179.8° |
| CAW | CAV | CAU | H3 | 177.5° | 180.0° |
| CAS | CAR | CAW | CAP | 178.9° | 179.7° |
| CAS | CAR | CAP | CAQ | 173.8° | 120.0° |
| CAS | CAR | CAP | CAO | 64.6° | 120.1° |
| CAR | CAS | CAT | H2 | 179.7° | 180.0° |
| CAS | CAR | CAW | H5 | 179.8° | 180.0° |
| CAS | CAR | CAP | H6 | 55.0° | 0.1° |
| CAW | CAR | CAP | CAQ | 5.1° | 59.7° |
| CAW | CAR | CAP | CAO | 116.4° | 60.2° |
| CAW | CAR | CAS | H1 | 179.3° | 179.7° |
| CAR | CAW | CAV | H4 | 178.6° | 179.9° |
| CAW | CAR | CAP | H6 | 124.0° | 179.8° |
| CAR | CAP | CAQ | CAO | 122.2° | 120.0° |
| CAR | CAP | CAQ | H6 | 118.9° | 120.0° |
| CAR | CAP | CAO | H6 | 120.6° | 120.0° |
| CAR | CAP | CAQ | NAL | 178.9° | 174.6° |
| CAR | CAP | CAO | CAN | 144.6° | 178.7° |
| CAP | CAR | CAS | H1 | 0.2° | 0.0° |
| CAP | CAR | CAW | H5 | 1.0° | 0.4° |
| CAR | CAP | CAQ | H7 | 58.0° | 54.8° |
| CAR | CAP | CAQ | H8 | 60.1° | 65.6° |
| CAR | CAP | CAO | H9 | 95.2° | 58.7° |
| CAR | CAP | CAO | H10 | 24.4° | 61.4° |
| CAQ | CAP | CAO | H6 | 119.9° | 120.0° |
| CAP | CAQ | NAL | H7 | 121.0° | 119.8° |
| CAP | CAQ | NAL | H8 | 121.0° | 119.8° |
| CAP | CAQ | NAL | CAM | 18.5° | 53.6° |
| CAP | CAQ | NAL | CAK | 150.8° | 126.4° |
| CAQ | CAP | CAO | CAN | 25.1° | 61.3° |
| CAP | CAQ | H7 | H8 | 116.9° | 120.3° |
| CAQ | CAP | CAO | H9 | 145.3° | 178.7° |
| CAQ | CAP | CAO | H10 | 95.1° | 58.6° |
| CAO | CAP | CAQ | NAL | 56.7° | 54.6° |
| CAP | CAO | CAN | H9 | 120.2° | 120.0° |
| CAP | CAO | CAN | H10 | 120.2° | 120.0° |
| CAP | CAO | CAN | CAM | 38.1° | 61.4° |
| CAO | CAP | CAQ | H7 | 64.3° | 65.2° |
| CAO | CAP | CAQ | H8 | 177.7° | 174.4° |
| CAP | CAO | H9 | H10 | 119.4° | 120.0° |
| CAP | CAO | CAN | H11 | 157.9° | 58.6° |
| CAP | CAO | CAN | H12 | 81.8° | 178.7° |
| CAQ | NAL | CAM | CAK | 131.1° | 180.0° |
| CAQ | NAL | CAM | CAN | 44.9° | 53.6° |
| CAQ | NAL | CAK | CAI | 14.5° | 174.9° |
| NAL | CAQ | CAP | H6 | 62.2° | 65.4° |
| NAL | CAQ | H7 | H8 | 117.0° | 120.3° |
| CAQ | NAL | CAM | H13 | 163.9° | 173.4° |
| CAQ | NAL | CAM | H14 | 74.2° | 66.3° |
| CAQ | NAL | CAK | H15 | 165.5° | 5.1° |
| NAL | CAM | CAN | CAO | 74.9° | 54.7° |
| NAL | CAM | CAN | H13 | 119.1° | 119.7° |
| NAL | CAM | CAN | H14 | 119.1° | 120.0° |
| CAM | NAL | CAK | CAI | 145.2° | 5.0° |
| CAM | NAL | CAQ | H7 | 102.5° | 66.2° |
| CAM | NAL | CAQ | H8 | 139.4° | 173.4° |
| NAL | CAM | CAN | H11 | 165.2° | 65.3° |
| NAL | CAM | CAN | H12 | 45.0° | 174.6° |
| NAL | CAM | H13 | H14 | 122.8° | 120.4° |
| CAM | NAL | CAK | H15 | 34.8° | 174.9° |
| CAK | NAL | CAM | CAN | 86.2° | 126.4° |
| NAL | CAK | CAI | H15 | 180.0° | 179.9° |
| NAL | CAK | CAI | CAH | 173.6° | 174.4° |
| CAK | NAL | CAQ | H7 | 29.9° | 113.8° |
| CAK | NAL | CAQ | H8 | 88.2° | 6.6° |
| CAK | NAL | CAM | H13 | 32.8° | 6.6° |
| CAK | NAL | CAM | H14 | 154.8° | 113.7° |
| NAL | CAK | CAI | H16 | 6.4° | 5.5° |
| CAO | CAN | CAM | H11 | 119.9° | 120.0° |
| CAO | CAN | CAM | H12 | 119.8° | 119.9° |
| CAN | CAO | CAP | H6 | 94.8° | 58.6° |
| CAN | CAO | H9 | H10 | 119.4° | 119.9° |
| CAO | CAN | H11 | H12 | 120.4° | 120.0° |
| CAO | CAN | CAM | H13 | 166.1° | 174.4° |
| CAO | CAN | CAM | H14 | 44.2° | 65.3° |
| CAM | CAN | CAO | H9 | 82.1° | 178.6° |
| CAM | CAN | CAO | H10 | 158.3° | 58.6° |
| CAM | CAN | H11 | H12 | 120.4° | 120.2° |
| CAN | CAM | H13 | H14 | 122.7° | 120.3° |
| CAK | CAI | CAH | H16 | 180.0° | 179.9° |
| CAK | CAI | CAH | CAE | 179.4° | 180.0° |
| CAK | CAI | CAH | OAJ | 6.6° | 0.1° |
| CAI | CAH | CAE | CAD | 7.9° | 0.3° |
| CAI | CAH | CAE | OAJ | 172.9° | 180.0° |
| CAI | CAH | CAE | CAF | 167.2° | 180.0° |
| CAH | CAI | CAK | H15 | 6.5° | 5.7° |
| CAD | CAC | CAB | H18 | 180.0° | 179.9° |
| CAC | CAD | CAE | H17 | 180.0° | 180.0° |
| CAD | CAC | CAB | CAA | 0.3° | 0.1° |
| CAC | CAD | CAE | CAH | 178.5° | 180.0° |
| CAC | CAD | CAE | CAF | 3.4° | 0.2° |
| CAD | CAC | CAB | H19 | 179.7° | 180.0° |
| CAB | CAC | CAD | CAE | 2.5° | 0.1° |
| CAC | CAB | CAA | H19 | 180.0° | 179.9° |
| CAC | CAB | CAA | CAF | 1.1° | 0.2° |
| CAB | CAC | CAD | H17 | 177.4° | 179.9° |
| CAC | CAB | CAA | H20 | 178.9° | 180.0° |
| CAD | CAE | CAH | CAF | 175.1° | 179.7° |
| CAD | CAE | CAH | OAJ | 179.2° | 179.7° |
| CAD | CAE | CAF | CAA | 2.1° | 0.5° |
| CAD | CAE | CAF | OAG | 177.1° | 179.7° |
| CAE | CAD | CAC | H18 | 177.5° | 179.9° |
| CAB | CAA | CAF | CAE | 0.1° | 0.5° |
| CAB | CAA | CAF | H20 | 180.0° | 179.8° |
| CAB | CAA | CAF | OAG | 179.3° | 179.8° |
| CAA | CAB | CAC | H18 | 179.7° | 180.0° |
| CAH | CAE | CAF | CAA | 177.5° | 179.8° |
| CAH | CAE | CAF | OAG | 1.7° | 0.0° |
| CAE | CAH | CAI | H16 | 0.5° | 0.1° |
| CAH | CAE | CAD | H17 | 1.5° | 0.0° |
| CAF | CAE | CAH | OAJ | 5.7° | 0.0° |
| CAE | CAF | CAA | OAG | 179.2° | 179.8° |
| CAF | CAE | CAD | H17 | 176.6° | 179.8° |
| CAE | CAF | CAA | H20 | 179.9° | 179.7° |
| CAE | CAF | OAG | H21 | 1.0° | 90.0° |
| OAJ | CAH | CAI | H16 | 173.4° | 180.0° |
| CAF | CAA | CAB | H19 | 178.9° | 179.8° |
| CAA | CAF | OAG | H21 | 179.8° | 89.8° |
| OAG | CAF | CAA | H20 | 0.7° | 0.1° |
| H1 | CAS | CAT | H2 | 0.3° | 0.3° |
| H2 | CAT | CAU | H3 | 2.0° | 0.0° |
| H3 | CAU | CAV | H4 | 2.5° | 0.1° |
| H4 | CAV | CAW | H5 | 1.3° | 0.0° |
| H6 | CAP | CAQ | H7 | 176.9° | 174.8° |
| H6 | CAP | CAQ | H8 | 58.8° | 54.4° |
| H6 | CAP | CAO | H9 | 25.4° | 61.4° |
| H6 | CAP | CAO | H10 | 145.0° | 178.6° |
| H9 | CAO | CAN | H11 | 37.7° | 61.4° |
| H9 | CAO | CAN | H12 | 158.0° | 58.6° |
| H10 | CAO | CAN | H11 | 81.9° | 178.6° |
| H10 | CAO | CAN | H12 | 38.4° | 61.4° |
| H11 | CAN | CAM | H13 | 46.2° | 54.4° |
| H11 | CAN | CAM | H14 | 75.7° | 174.8° |
| H12 | CAN | CAM | H13 | 74.1° | 65.7° |
| H12 | CAN | CAM | H14 | 164.0° | 54.6° |
| H15 | CAK | CAI | H16 | 173.6° | 174.4° |
| H17 | CAD | CAC | H18 | 2.5° | 0.0° |
| H18 | CAC | CAB | H19 | 0.3° | 0.1° |
| H19 | CAB | CAA | H20 | 1.1° | 0.1° |
