RRG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | CAR | sing | 1.51Å | 1.53Å | |
| CAR | CBA | sing | 1.53Å | 1.53Å | |
| OAD | CAT | doub | 1.21Å | 1.25Å | |
| CAT | OAC | sing | 1.34Å | 1.25Å | |
| CAT | CBA | sing | 1.51Å | 1.53Å | |
| CBA | OAS | sing | 1.43Å | 1.44Å | |
| CAN | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| OAS | CAV | sing | 1.36Å | 1.36Å | |
| CAP | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAW | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAW | CAX | sing | 1.48Å | 1.39Å | |
| CAO | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | CAZ | sing | 1.53Å | 1.53Å | |
| CAL | CAX | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CAZ | sing | 1.51Å | 1.53Å | |
| CAY | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAZ | CAA | sing | 1.53Å | 1.53Å | |
| CAI | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAZ | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAH | H10 | sing | 1.08Å | 1.08Å | |
| CAL | H11 | sing | 1.08Å | 1.08Å | |
| CAQ | H12 | sing | 1.08Å | 1.08Å | |
| CAO | H13 | sing | 1.08Å | 1.08Å | |
| CAP | H14 | sing | 1.08Å | 1.08Å | |
| CAN | H15 | sing | 1.08Å | 1.08Å | |
| CBA | H16 | sing | 1.09Å | 1.10Å | |
| OAC | H17 | sing | 0.97Å | 0.95Å | |
| CAR | H18 | sing | 1.09Å | 1.10Å | |
| CAR | H19 | sing | 1.09Å | 1.10Å | |
| CAJ | H20 | sing | 1.08Å | 1.08Å | |
| CAF | H21 | sing | 1.08Å | 1.08Å | |
| CAE | H22 | sing | 1.08Å | 1.08Å | |
| CAG | H23 | sing | 1.08Å | 1.08Å | |
| CAK | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAE | CAG | 120.1° | 120.0° |
| CAE | CAF | CAJ | 119.7° | 120.0° |
| CAE | CAF | H21 | 120.2° | 120.0° |
| CAF | CAE | H22 | 119.9° | 119.9° |
| CAE | CAG | CAK | 120.0° | 120.0° |
| CAG | CAE | H22 | 120.0° | 120.0° |
| CAE | CAG | H23 | 120.0° | 120.0° |
| CAF | CAJ | CAU | 120.4° | 120.0° |
| CAF | CAJ | H20 | 119.8° | 120.0° |
| CAJ | CAF | H21 | 120.1° | 120.0° |
| CAG | CAK | CAU | 120.1° | 120.0° |
| CAK | CAG | H23 | 120.0° | 120.0° |
| CAG | CAK | H24 | 120.0° | 120.0° |
| CAJ | CAU | CAK | 119.7° | 120.1° |
| CAJ | CAU | CAR | 120.4° | 120.0° |
| CAU | CAJ | H20 | 119.8° | 120.0° |
| CAK | CAU | CAR | 119.8° | 119.9° |
| CAU | CAK | H24 | 119.9° | 120.0° |
| CAU | CAR | CBA | 113.4° | 109.5° |
| CAU | CAR | H18 | 108.5° | 109.4° |
| CAU | CAR | H19 | 108.5° | 109.5° |
| CAR | CBA | CAT | 109.8° | 109.5° |
| CAR | CBA | OAS | 110.9° | 109.5° |
| CAR | CBA | H16 | 109.8° | 109.5° |
| CBA | CAR | H18 | 108.5° | 109.5° |
| CBA | CAR | H19 | 108.5° | 109.5° |
| OAD | CAT | OAC | 124.2° | 120.0° |
| OAD | CAT | CBA | 117.5° | 120.0° |
| OAC | CAT | CBA | 118.3° | 120.0° |
| CAT | OAC | H17 | 109.5° | 117.0° |
| CAT | CBA | OAS | 105.3° | 109.5° |
| CAT | CBA | H16 | 109.8° | 109.5° |
| CBA | OAS | CAV | 115.6° | 117.0° |
| OAS | CBA | H16 | 111.2° | 109.4° |
| CAP | CAN | CAV | 120.1° | 120.0° |
| CAN | CAP | CAW | 120.6° | 120.0° |
| CAN | CAP | H14 | 119.7° | 120.0° |
| CAP | CAN | H15 | 119.9° | 120.0° |
| CAN | CAV | OAS | 122.2° | 119.9° |
| CAN | CAV | CAO | 119.5° | 120.1° |
| CAV | CAN | H15 | 120.0° | 120.0° |
| OAS | CAV | CAO | 118.2° | 120.0° |
| CAP | CAW | CAQ | 119.1° | 119.9° |
| CAP | CAW | CAX | 119.8° | 120.1° |
| CAW | CAP | H14 | 119.7° | 120.1° |
| CAV | CAO | CAQ | 120.1° | 120.1° |
| CAV | CAO | H13 | 119.9° | 119.9° |
| CAQ | CAW | CAX | 120.9° | 120.1° |
| CAW | CAQ | CAO | 120.6° | 119.9° |
| CAW | CAQ | H12 | 119.7° | 120.0° |
| CAW | CAX | CAL | 117.8° | 120.2° |
| CAW | CAX | CAY | 122.7° | 120.1° |
| CAO | CAQ | H12 | 119.7° | 120.1° |
| CAQ | CAO | H13 | 119.9° | 120.0° |
| CAB | CAZ | CAY | 110.9° | 109.4° |
| CAB | CAZ | CAA | 110.5° | 109.5° |
| CAB | CAZ | H4 | 108.5° | 109.5° |
| CAZ | CAB | H5 | 109.5° | 109.5° |
| CAZ | CAB | H6 | 109.5° | 109.5° |
| CAZ | CAB | H7 | 109.5° | 109.4° |
| CAX | CAL | CAH | 121.0° | 119.9° |
| CAL | CAX | CAY | 119.3° | 119.7° |
| CAX | CAL | H11 | 119.5° | 120.0° |
| CAL | CAH | CAI | 119.7° | 120.1° |
| CAL | CAH | H10 | 120.1° | 119.9° |
| CAH | CAL | H11 | 119.5° | 120.1° |
| CAX | CAY | CAZ | 122.4° | 120.0° |
| CAX | CAY | CAM | 119.6° | 119.9° |
| CAH | CAI | CAM | 119.5° | 120.2° |
| CAH | CAI | H9 | 120.2° | 119.9° |
| CAI | CAH | H10 | 120.2° | 119.9° |
| CAZ | CAY | CAM | 118.0° | 120.1° |
| CAY | CAZ | CAA | 109.9° | 109.4° |
| CAY | CAZ | H4 | 108.5° | 109.5° |
| CAY | CAM | CAI | 120.9° | 120.1° |
| CAY | CAM | H8 | 119.6° | 120.0° |
| CAZ | CAA | H1 | 109.5° | 109.5° |
| CAZ | CAA | H2 | 109.5° | 109.5° |
| CAZ | CAA | H3 | 109.4° | 109.4° |
| CAA | CAZ | H4 | 108.5° | 109.5° |
| CAI | CAM | H8 | 119.5° | 119.9° |
| CAM | CAI | H9 | 120.3° | 119.9° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H7 | 109.4° | 109.5° |
| H6 | CAB | H7 | 109.5° | 109.5° |
| H18 | CAR | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAE | CAG | H22 | 180.0° | 180.0° |
| CAE | CAF | CAJ | H21 | 180.0° | 180.0° |
| CAF | CAE | CAG | CAK | 0.3° | 0.3° |
| CAE | CAF | CAJ | CAU | 0.3° | 0.0° |
| CAE | CAF | CAJ | H20 | 179.7° | 179.9° |
| CAF | CAE | CAG | H23 | 179.8° | 180.0° |
| CAG | CAE | CAF | CAJ | 0.2° | 0.0° |
| CAE | CAG | CAK | H23 | 180.0° | 179.7° |
| CAE | CAG | CAK | CAU | 0.3° | 0.6° |
| CAG | CAE | CAF | H21 | 179.8° | 180.0° |
| CAE | CAG | CAK | H24 | 179.7° | 180.0° |
| CAF | CAJ | CAU | H20 | 180.0° | 179.9° |
| CAF | CAJ | CAU | CAK | 0.3° | 0.3° |
| CAF | CAJ | CAU | CAR | 176.3° | 179.9° |
| CAJ | CAF | CAE | H22 | 179.8° | 180.0° |
| CAG | CAK | CAU | CAJ | 0.3° | 0.6° |
| CAG | CAK | CAU | H24 | 180.0° | 179.4° |
| CAG | CAK | CAU | CAR | 176.3° | 179.6° |
| CAK | CAG | CAE | H22 | 179.7° | 179.7° |
| CAJ | CAU | CAK | CAR | 176.7° | 179.8° |
| CAJ | CAU | CAR | CBA | 63.3° | 90.0° |
| CAJ | CAU | CAR | H18 | 57.3° | 30.1° |
| CAJ | CAU | CAR | H19 | 176.1° | 150.0° |
| CAU | CAJ | CAF | H21 | 179.7° | 180.0° |
| CAJ | CAU | CAK | H24 | 179.7° | 180.0° |
| CAK | CAU | CAR | CBA | 120.1° | 90.2° |
| CAK | CAU | CAR | H18 | 119.4° | 149.7° |
| CAK | CAU | CAR | H19 | 0.5° | 29.8° |
| CAK | CAU | CAJ | H20 | 179.7° | 179.8° |
| CAU | CAK | CAG | H23 | 179.7° | 179.7° |
| CAU | CAR | CBA | H18 | 120.6° | 120.0° |
| CAU | CAR | CBA | H19 | 120.6° | 120.1° |
| CAU | CAR | CBA | CAT | 64.7° | 175.0° |
| CAU | CAR | CBA | OAS | 179.3° | 65.0° |
| CAU | CAR | CBA | H16 | 56.0° | 55.0° |
| CAU | CAR | H18 | H19 | 118.2° | 120.0° |
| CAR | CAU | CAJ | H20 | 3.7° | 0.0° |
| CAR | CAU | CAK | H24 | 3.7° | 0.2° |
| CAR | CBA | CAT | OAD | 91.1° | 120.0° |
| CAR | CBA | CAT | OAC | 89.4° | 60.0° |
| CAR | CBA | CAT | OAS | 119.5° | 120.0° |
| CAR | CBA | CAT | H16 | 120.8° | 120.0° |
| CAR | CBA | OAS | H16 | 122.5° | 120.0° |
| CAR | CBA | OAS | CAV | 72.7° | 155.3° |
| CBA | CAR | H18 | H19 | 118.2° | 120.0° |
| OAD | CAT | OAC | CBA | 179.4° | 180.0° |
| OAD | CAT | CBA | OAS | 28.3° | 0.0° |
| OAD | CAT | CBA | H16 | 148.1° | 120.0° |
| OAD | CAT | OAC | H17 | 0.0° | 0.0° |
| OAC | CAT | CBA | OAS | 151.1° | 180.0° |
| OAC | CAT | CBA | H16 | 31.4° | 60.1° |
| CAT | CBA | OAS | H16 | 118.8° | 120.0° |
| CAT | CBA | OAS | CAV | 168.6° | 84.6° |
| CBA | CAT | OAC | H17 | 179.4° | 180.0° |
| CAT | CBA | CAR | H18 | 55.9° | 65.0° |
| CAT | CBA | CAR | H19 | 174.7° | 55.0° |
| CBA | OAS | CAV | CAN | 49.2° | 174.5° |
| CBA | OAS | CAV | CAO | 134.6° | 4.7° |
| OAS | CBA | CAR | H18 | 60.1° | 55.0° |
| OAS | CBA | CAR | H19 | 58.7° | 175.0° |
| CAP | CAN | CAV | H15 | 180.0° | 179.5° |
| CAP | CAN | CAV | OAS | 176.2° | 179.9° |
| CAN | CAP | CAW | H14 | 180.0° | 180.0° |
| CAP | CAN | CAV | CAO | 0.1° | 0.8° |
| CAN | CAP | CAW | CAQ | 0.3° | 0.0° |
| CAN | CAP | CAW | CAX | 174.3° | 179.7° |
| CAN | CAV | OAS | CAO | 176.2° | 179.3° |
| CAV | CAN | CAP | CAW | 0.2° | 0.5° |
| CAN | CAV | CAO | CAQ | 0.2° | 0.5° |
| CAN | CAV | CAO | H13 | 179.8° | 179.5° |
| CAV | CAN | CAP | H14 | 179.8° | 179.5° |
| OAS | CAV | CAO | CAQ | 176.5° | 179.8° |
| OAS | CAV | CAO | H13 | 3.5° | 0.3° |
| OAS | CAV | CAN | H15 | 3.8° | 0.4° |
| CAV | OAS | CBA | H16 | 49.8° | 35.4° |
| CAP | CAW | CAQ | CAX | 174.6° | 179.7° |
| CAP | CAW | CAQ | CAO | 0.2° | 0.3° |
| CAP | CAW | CAX | CAL | 32.2° | 129.7° |
| CAP | CAW | CAX | CAY | 151.9° | 50.8° |
| CAP | CAW | CAQ | H12 | 179.8° | 179.8° |
| CAW | CAP | CAN | H15 | 179.8° | 180.0° |
| CAV | CAO | CAQ | CAW | 0.1° | 0.0° |
| CAV | CAO | CAQ | H13 | 180.0° | 179.9° |
| CAV | CAO | CAQ | H12 | 179.9° | 179.9° |
| CAO | CAV | CAN | H15 | 179.9° | 179.7° |
| CAW | CAQ | CAO | H12 | 180.0° | 179.9° |
| CAQ | CAW | CAX | CAL | 142.4° | 49.9° |
| CAQ | CAW | CAX | CAY | 33.5° | 129.5° |
| CAW | CAQ | CAO | H13 | 179.9° | 179.9° |
| CAQ | CAW | CAP | H14 | 179.7° | 180.0° |
| CAX | CAW | CAQ | CAO | 174.4° | 180.0° |
| CAW | CAX | CAL | CAY | 176.0° | 179.5° |
| CAW | CAX | CAL | CAH | 175.7° | 180.0° |
| CAW | CAX | CAY | CAZ | 5.8° | 0.3° |
| CAW | CAX | CAY | CAM | 175.4° | 180.0° |
| CAW | CAX | CAL | H11 | 4.3° | 0.5° |
| CAX | CAW | CAQ | H12 | 5.6° | 0.1° |
| CAX | CAW | CAP | H14 | 5.6° | 0.3° |
| CAB | CAZ | CAY | CAX | 56.3° | 120.3° |
| CAB | CAZ | CAY | CAA | 122.4° | 120.0° |
| CAB | CAZ | CAY | H4 | 119.1° | 120.0° |
| CAB | CAZ | CAY | CAM | 122.5° | 60.0° |
| CAB | CAZ | CAA | H4 | 118.9° | 120.0° |
| CAB | CAZ | CAA | H1 | 180.0° | 180.0° |
| CAB | CAZ | CAA | H2 | 60.0° | 60.0° |
| CAB | CAZ | CAA | H3 | 60.0° | 60.0° |
| CAZ | CAB | H5 | H6 | 120.0° | 120.0° |
| CAZ | CAB | H5 | H7 | 120.0° | 119.9° |
| CAZ | CAB | H6 | H7 | 120.0° | 119.9° |
| CAX | CAL | CAH | H11 | 180.0° | 179.5° |
| CAX | CAL | CAH | CAI | 0.0° | 0.2° |
| CAL | CAX | CAY | CAZ | 178.4° | 179.7° |
| CAL | CAX | CAY | CAM | 0.5° | 0.6° |
| CAX | CAL | CAH | H10 | 180.0° | 179.7° |
| CAH | CAL | CAX | CAY | 0.4° | 0.5° |
| CAL | CAH | CAI | H10 | 180.0° | 180.0° |
| CAL | CAH | CAI | CAM | 0.2° | 0.1° |
| CAL | CAH | CAI | H9 | 179.8° | 179.9° |
| CAX | CAY | CAZ | CAM | 178.8° | 179.7° |
| CAX | CAY | CAZ | CAA | 178.8° | 119.8° |
| CAX | CAY | CAM | CAI | 0.2° | 0.3° |
| CAX | CAY | CAZ | H4 | 62.8° | 0.3° |
| CAX | CAY | CAM | H8 | 179.8° | 179.7° |
| CAY | CAX | CAL | H11 | 179.7° | 180.0° |
| CAH | CAI | CAM | CAY | 0.1° | 0.1° |
| CAH | CAI | CAM | H9 | 180.0° | 179.9° |
| CAH | CAI | CAM | H8 | 179.9° | 180.0° |
| CAI | CAH | CAL | H11 | 180.0° | 179.7° |
| CAY | CAZ | CAA | H4 | 118.4° | 120.0° |
| CAZ | CAY | CAM | CAI | 178.6° | 180.0° |
| CAY | CAZ | CAA | H1 | 57.3° | 60.1° |
| CAY | CAZ | CAA | H2 | 177.3° | 60.0° |
| CAY | CAZ | CAA | H3 | 62.7° | 180.0° |
| CAY | CAZ | CAB | H5 | 180.0° | 60.0° |
| CAY | CAZ | CAB | H6 | 60.0° | 60.0° |
| CAY | CAZ | CAB | H7 | 60.0° | 180.0° |
| CAZ | CAY | CAM | H8 | 1.4° | 0.0° |
| CAM | CAY | CAZ | CAA | 0.1° | 60.0° |
| CAY | CAM | CAI | H8 | 180.0° | 180.0° |
| CAM | CAY | CAZ | H4 | 118.4° | 180.0° |
| CAY | CAM | CAI | H9 | 179.9° | 179.9° |
| CAZ | CAA | H1 | H2 | 120.0° | 120.1° |
| CAZ | CAA | H1 | H3 | 120.0° | 119.9° |
| CAZ | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAZ | CAB | H5 | 57.9° | 59.9° |
| CAA | CAZ | CAB | H6 | 177.9° | 180.0° |
| CAA | CAZ | CAB | H7 | 62.1° | 60.0° |
| CAM | CAI | CAH | H10 | 179.8° | 179.9° |
| H1 | CAA | H2 | H3 | 120.0° | 119.9° |
| H1 | CAA | CAZ | H4 | 61.1° | 59.9° |
| H2 | CAA | CAZ | H4 | 58.9° | 180.0° |
| H3 | CAA | CAZ | H4 | 178.9° | 60.0° |
| H4 | CAZ | CAB | H5 | 60.9° | 180.0° |
| H4 | CAZ | CAB | H6 | 59.1° | 60.0° |
| H4 | CAZ | CAB | H7 | 179.1° | 60.0° |
| H5 | CAB | H6 | H7 | 119.9° | 120.0° |
| H8 | CAM | CAI | H9 | 0.1° | 0.1° |
| H9 | CAI | CAH | H10 | 0.2° | 0.1° |
| H10 | CAH | CAL | H11 | 0.0° | 0.3° |
| H12 | CAQ | CAO | H13 | 0.1° | 0.0° |
| H14 | CAP | CAN | H15 | 0.2° | 0.0° |
| H16 | CBA | CAR | H18 | 176.6° | 175.0° |
| H16 | CBA | CAR | H19 | 64.5° | 65.1° |
| H20 | CAJ | CAF | H21 | 0.3° | 0.1° |
| H21 | CAF | CAE | H22 | 0.2° | 0.0° |
| H22 | CAE | CAG | H23 | 0.2° | 0.0° |
| H23 | CAG | CAK | H24 | 0.3° | 0.3° |
