85X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAB | CAD | trip | 1.14Å | 1.13Å | |
| CAH | CAF | doub | 1.39Å | 1.38Å | Aromatic |
| CAH | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAF | CAJ | sing | 1.38Å | 1.38Å | Aromatic |
| CAD | CAM | sing | 1.47Å | 1.48Å | |
| CAL | CAW | doub | 1.39Å | 1.32Å | Aromatic |
| CAJ | CAU | doub | 1.39Å | 1.32Å | Aromatic |
| CAW | CAU | sing | 1.40Å | 1.32Å | Aromatic |
| CAW | NBC | sing | 1.38Å | 1.32Å | Aromatic |
| CAU | CAX | sing | 1.48Å | 1.32Å | Aromatic |
| CAM | CAO | sing | 1.53Å | 1.53Å | |
| NBC | CAO | sing | 1.46Å | 1.47Å | |
| NBC | CBA | sing | 1.38Å | 1.32Å | Aromatic |
| CAX | CBA | doub | 1.40Å | 1.32Å | Aromatic |
| CAX | CAR | sing | 1.39Å | 1.33Å | Aromatic |
| CAN | CAR | sing | 1.51Å | 1.39Å | |
| CAN | NAP | sing | 1.47Å | 1.46Å | |
| CBA | CAZ | sing | 1.40Å | 1.32Å | Aromatic |
| CAR | CAS | doub | 1.39Å | 1.33Å | Aromatic |
| NAP | CAQ | sing | 1.34Å | 1.32Å | |
| CAZ | CAY | doub | 1.40Å | 1.32Å | Aromatic |
| CAZ | NBB | sing | 1.38Å | 1.32Å | Aromatic |
| CAS | CAQ | sing | 1.47Å | 1.32Å | |
| CAS | CAY | sing | 1.41Å | 1.32Å | Aromatic |
| CAA | NBB | sing | 1.47Å | 1.47Å | |
| CAQ | OAC | doub | 1.22Å | 1.23Å | |
| CAY | CAT | sing | 1.47Å | 1.32Å | Aromatic |
| NBB | CAV | sing | 1.38Å | 1.32Å | Aromatic |
| CAT | CAV | doub | 1.40Å | 1.33Å | Aromatic |
| CAT | CAI | sing | 1.39Å | 1.33Å | Aromatic |
| CAV | CAK | sing | 1.39Å | 1.32Å | Aromatic |
| CAI | CAE | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | CAG | doub | 1.38Å | 1.38Å | Aromatic |
| CAE | CAG | sing | 1.39Å | 1.38Å | Aromatic |
| CAN | H1 | sing | 1.09Å | 1.10Å | |
| CAI | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAG | H4 | sing | 1.08Å | 1.08Å | |
| CAK | H5 | sing | 1.08Å | 1.08Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å | |
| CAO | H13 | sing | 1.09Å | 1.10Å | |
| CAO | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| NAP | H17 | sing | 0.97Å | 1.00Å | |
| CAN | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAB | CAD | CAM | 179.3° | 179.9° |
| CAF | CAH | CAL | 118.2° | 120.6° |
| CAH | CAF | CAJ | 118.7° | 120.2° |
| CAH | CAF | H10 | 120.7° | 119.9° |
| CAF | CAH | H11 | 120.9° | 119.7° |
| CAH | CAL | CAW | 120.2° | 120.0° |
| CAL | CAH | H11 | 120.9° | 119.7° |
| CAH | CAL | H12 | 119.9° | 120.0° |
| CAF | CAJ | CAU | 120.2° | 119.7° |
| CAF | CAJ | H9 | 119.9° | 120.1° |
| CAJ | CAF | H10 | 120.7° | 119.9° |
| CAD | CAM | CAO | 111.0° | 109.5° |
| CAD | CAM | H15 | 109.1° | 109.5° |
| CAD | CAM | H16 | 109.1° | 109.4° |
| CAL | CAW | CAU | 121.8° | 119.3° |
| CAL | CAW | NBC | 130.4° | 132.3° |
| CAW | CAL | H12 | 119.9° | 119.9° |
| CAJ | CAU | CAW | 120.9° | 120.1° |
| CAJ | CAU | CAX | 131.1° | 133.4° |
| CAU | CAJ | H9 | 119.9° | 120.1° |
| CAU | CAW | NBC | 107.8° | 108.4° |
| CAW | CAU | CAX | 108.0° | 106.5° |
| CAW | NBC | CAO | 123.0° | 124.8° |
| CAW | NBC | CBA | 108.3° | 110.3° |
| CAU | CAX | CBA | 107.8° | 106.3° |
| CAU | CAX | CAR | 131.9° | 133.2° |
| CAM | CAO | NBC | 110.2° | 109.5° |
| CAM | CAO | H13 | 109.3° | 109.4° |
| CAM | CAO | H14 | 109.3° | 109.5° |
| CAO | CAM | H15 | 109.1° | 109.5° |
| CAO | CAM | H16 | 109.1° | 109.4° |
| CAO | NBC | CBA | 128.7° | 124.9° |
| NBC | CAO | H13 | 109.3° | 109.5° |
| NBC | CAO | H14 | 109.3° | 109.5° |
| NBC | CBA | CAX | 108.0° | 108.5° |
| NBC | CBA | CAZ | 131.8° | 131.8° |
| CBA | CAX | CAR | 120.3° | 120.4° |
| CAX | CBA | CAZ | 120.2° | 119.7° |
| CAX | CAR | CAN | 131.5° | 133.1° |
| CAX | CAR | CAS | 119.4° | 120.4° |
| CAR | CAN | NAP | 104.1° | 106.2° |
| CAN | CAR | CAS | 109.1° | 106.4° |
| CAR | CAN | H1 | 110.8° | 110.1° |
| CAR | CAN | H18 | 110.8° | 110.2° |
| CAN | NAP | CAQ | 105.7° | 108.5° |
| NAP | CAN | H1 | 110.8° | 109.9° |
| CAN | NAP | H17 | 127.2° | 125.7° |
| NAP | CAN | H18 | 110.8° | 110.3° |
| CBA | CAZ | CAY | 119.8° | 119.7° |
| CBA | CAZ | NBB | 132.3° | 131.8° |
| CAR | CAS | CAQ | 109.4° | 108.4° |
| CAR | CAS | CAY | 120.0° | 119.4° |
| NAP | CAQ | CAS | 111.8° | 110.5° |
| NAP | CAQ | OAC | 124.9° | 124.8° |
| CAQ | NAP | H17 | 127.2° | 125.8° |
| CAY | CAZ | NBB | 108.0° | 108.5° |
| CAZ | CAY | CAS | 120.4° | 120.4° |
| CAZ | CAY | CAT | 108.2° | 106.6° |
| CAZ | NBB | CAA | 126.6° | 124.9° |
| CAZ | NBB | CAV | 108.2° | 110.2° |
| CAQ | CAS | CAY | 130.6° | 132.2° |
| CAS | CAQ | OAC | 123.3° | 124.8° |
| CAS | CAY | CAT | 131.4° | 133.0° |
| CAA | NBB | CAV | 125.2° | 124.9° |
| NBB | CAA | H6 | 109.5° | 109.4° |
| NBB | CAA | H7 | 109.5° | 109.4° |
| NBB | CAA | H8 | 109.5° | 109.4° |
| CAY | CAT | CAV | 107.8° | 106.5° |
| CAY | CAT | CAI | 130.4° | 133.5° |
| NBB | CAV | CAT | 107.8° | 108.3° |
| NBB | CAV | CAK | 130.9° | 132.4° |
| CAV | CAT | CAI | 121.7° | 120.0° |
| CAT | CAV | CAK | 121.3° | 119.3° |
| CAT | CAI | CAE | 119.8° | 119.8° |
| CAT | CAI | H2 | 120.1° | 120.2° |
| CAV | CAK | CAG | 119.8° | 120.1° |
| CAV | CAK | H5 | 120.1° | 120.0° |
| CAI | CAE | CAG | 118.5° | 120.3° |
| CAE | CAI | H2 | 120.1° | 120.0° |
| CAI | CAE | H3 | 120.8° | 119.9° |
| CAK | CAG | CAE | 118.9° | 120.6° |
| CAK | CAG | H4 | 120.5° | 119.7° |
| CAG | CAK | H5 | 120.1° | 120.0° |
| CAG | CAE | H3 | 120.7° | 119.9° |
| CAE | CAG | H4 | 120.5° | 119.7° |
| H1 | CAN | H18 | 109.5° | 110.1° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.4° | 109.5° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H13 | CAO | H14 | 109.5° | 109.4° |
| H15 | CAM | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAB | CAD | CAM | CAO | 175.3° | 57.2° |
| NAB | CAD | CAM | H15 | 55.1° | 62.8° |
| NAB | CAD | CAM | H16 | 64.5° | 177.2° |
| CAF | CAH | CAL | H11 | 180.0° | 179.9° |
| CAH | CAF | CAJ | H10 | 180.0° | 180.0° |
| CAF | CAH | CAL | CAW | 0.0° | 0.1° |
| CAH | CAF | CAJ | CAU | 0.1° | 0.0° |
| CAH | CAF | CAJ | H9 | 179.9° | 180.0° |
| CAF | CAH | CAL | H12 | 180.0° | 180.0° |
| CAL | CAH | CAF | CAJ | 0.1° | 0.0° |
| CAH | CAL | CAW | H12 | 180.0° | 179.9° |
| CAH | CAL | CAW | CAU | 0.0° | 0.1° |
| CAH | CAL | CAW | NBC | 180.0° | 179.8° |
| CAL | CAH | CAF | H10 | 179.9° | 180.0° |
| CAF | CAJ | CAU | H9 | 180.0° | 180.0° |
| CAF | CAJ | CAU | CAW | 0.1° | 0.0° |
| CAF | CAJ | CAU | CAX | 180.0° | 180.0° |
| CAJ | CAF | CAH | H11 | 179.9° | 179.9° |
| CAD | CAM | CAO | H15 | 120.2° | 120.1° |
| CAD | CAM | CAO | H16 | 120.2° | 120.0° |
| CAD | CAM | CAO | NBC | 114.2° | 174.1° |
| CAD | CAM | CAO | H13 | 125.7° | 54.1° |
| CAD | CAM | CAO | H14 | 5.9° | 65.8° |
| CAD | CAM | H15 | H16 | 119.3° | 120.0° |
| CAL | CAW | CAU | CAJ | 0.0° | 0.0° |
| CAL | CAW | CAU | NBC | 179.9° | 179.9° |
| CAL | CAW | CAU | CAX | 179.9° | 179.9° |
| CAL | CAW | NBC | CAO | 0.2° | 0.1° |
| CAL | CAW | NBC | CBA | 180.0° | 179.8° |
| CAW | CAL | CAH | H11 | 180.0° | 180.0° |
| CAJ | CAU | CAW | CAX | 179.9° | 179.9° |
| CAJ | CAU | CAW | NBC | 179.9° | 179.9° |
| CAJ | CAU | CAX | CBA | 180.0° | 179.9° |
| CAJ | CAU | CAX | CAR | 0.2° | 0.5° |
| CAU | CAJ | CAF | H10 | 179.9° | 179.9° |
| CAU | CAW | NBC | CAO | 179.9° | 179.7° |
| CAU | CAW | NBC | CBA | 0.1° | 0.3° |
| CAW | CAU | CAX | CBA | 0.1° | 0.0° |
| CAW | CAU | CAX | CAR | 179.9° | 179.4° |
| CAW | CAU | CAJ | H9 | 179.9° | 180.0° |
| CAU | CAW | CAL | H12 | 180.0° | 180.0° |
| NBC | CAW | CAU | CAX | 0.0° | 0.2° |
| CAW | NBC | CAO | CAM | 13.2° | 91.0° |
| CAW | NBC | CAO | CBA | 179.7° | 179.9° |
| CAW | NBC | CBA | CAX | 0.2° | 0.3° |
| CAW | NBC | CBA | CAZ | 180.0° | 179.9° |
| NBC | CAW | CAL | H12 | 0.1° | 0.1° |
| CAW | NBC | CAO | H13 | 133.3° | 149.0° |
| CAW | NBC | CAO | H14 | 106.9° | 29.0° |
| CAU | CAX | CBA | NBC | 0.2° | 0.2° |
| CAU | CAX | CBA | CAR | 179.8° | 179.5° |
| CAU | CAX | CAR | CAN | 0.1° | 0.5° |
| CAU | CAX | CBA | CAZ | 180.0° | 180.0° |
| CAU | CAX | CAR | CAS | 179.9° | 179.9° |
| CAX | CAU | CAJ | H9 | 0.0° | 0.1° |
| CAM | CAO | NBC | H13 | 120.1° | 120.0° |
| CAM | CAO | NBC | H14 | 120.1° | 120.0° |
| CAM | CAO | NBC | CBA | 167.1° | 89.1° |
| CAM | CAO | H13 | H14 | 119.7° | 119.9° |
| CAO | CAM | H15 | H16 | 119.3° | 119.9° |
| CAO | NBC | CBA | CAX | 179.9° | 179.7° |
| CAO | NBC | CBA | CAZ | 0.3° | 0.0° |
| NBC | CAO | H13 | H14 | 119.6° | 120.0° |
| NBC | CAO | CAM | H15 | 6.1° | 65.8° |
| NBC | CAO | CAM | H16 | 125.6° | 54.2° |
| NBC | CBA | CAX | CAZ | 179.8° | 179.8° |
| NBC | CBA | CAX | CAR | 180.0° | 179.7° |
| NBC | CBA | CAZ | CAY | 180.0° | 180.0° |
| NBC | CBA | CAZ | NBB | 0.2° | 0.0° |
| CBA | NBC | CAO | H13 | 47.0° | 30.9° |
| CBA | NBC | CAO | H14 | 72.8° | 150.9° |
| CBA | CAX | CAR | CAN | 179.9° | 179.9° |
| CBA | CAX | CAR | CAS | 0.1° | 0.5° |
| CAX | CBA | CAZ | CAY | 0.2° | 0.2° |
| CAX | CBA | CAZ | NBB | 179.9° | 179.8° |
| CAX | CAR | CAN | CAS | 180.0° | 179.7° |
| CAX | CAR | CAN | NAP | 179.6° | 180.0° |
| CAR | CAX | CBA | CAZ | 0.2° | 0.5° |
| CAX | CAR | CAS | CAQ | 179.9° | 179.8° |
| CAX | CAR | CAS | CAY | 0.1° | 0.3° |
| CAX | CAR | CAN | H1 | 61.2° | 61.1° |
| CAX | CAR | CAN | H18 | 60.5° | 60.5° |
| CAR | CAN | NAP | H1 | 119.1° | 119.0° |
| CAR | CAN | NAP | H18 | 119.2° | 119.4° |
| CAR | CAN | NAP | CAQ | 0.5° | 0.0° |
| CAN | CAR | CAS | CAQ | 0.1° | 0.5° |
| CAN | CAR | CAS | CAY | 179.9° | 180.0° |
| CAR | CAN | H1 | H18 | 122.5° | 121.7° |
| CAR | CAN | NAP | H17 | 179.6° | 179.9° |
| NAP | CAN | CAR | CAS | 0.3° | 0.3° |
| CAN | NAP | CAQ | H17 | 180.0° | 180.0° |
| CAN | NAP | CAQ | CAS | 0.5° | 0.3° |
| CAN | NAP | CAQ | OAC | 179.5° | 179.9° |
| NAP | CAN | H1 | H18 | 122.5° | 121.7° |
| CBA | CAZ | CAY | NBB | 179.9° | 180.0° |
| CBA | CAZ | CAY | CAS | 0.2° | 0.0° |
| CBA | CAZ | NBB | CAA | 0.0° | 0.0° |
| CBA | CAZ | CAY | CAT | 179.9° | 180.0° |
| CBA | CAZ | NBB | CAV | 179.9° | 180.0° |
| CAR | CAS | CAQ | NAP | 0.3° | 0.5° |
| CAR | CAS | CAY | CAZ | 0.1° | 0.1° |
| CAR | CAS | CAQ | CAY | 180.0° | 179.4° |
| CAR | CAS | CAQ | OAC | 179.3° | 179.8° |
| CAR | CAS | CAY | CAT | 180.0° | 180.0° |
| CAS | CAR | CAN | H1 | 118.8° | 119.2° |
| CAS | CAR | CAN | H18 | 119.5° | 119.1° |
| NAP | CAQ | CAS | OAC | 179.0° | 179.7° |
| NAP | CAQ | CAS | CAY | 179.7° | 179.9° |
| CAQ | NAP | CAN | H1 | 118.7° | 119.0° |
| CAQ | NAP | CAN | H18 | 119.6° | 119.3° |
| CAZ | CAY | CAS | CAQ | 179.9° | 179.4° |
| CAZ | CAY | CAS | CAT | 179.9° | 180.0° |
| CAY | CAZ | NBB | CAA | 179.9° | 180.0° |
| CAY | CAZ | NBB | CAV | 0.0° | 0.0° |
| CAZ | CAY | CAT | CAV | 0.1° | 0.0° |
| CAZ | CAY | CAT | CAI | 180.0° | 180.0° |
| NBB | CAZ | CAY | CAS | 180.0° | 180.0° |
| CAZ | NBB | CAA | CAV | 179.8° | 180.0° |
| NBB | CAZ | CAY | CAT | 0.0° | 0.0° |
| CAZ | NBB | CAV | CAT | 0.0° | 0.0° |
| CAZ | NBB | CAV | CAK | 179.9° | 179.9° |
| CAZ | NBB | CAA | H6 | 180.0° | 77.8° |
| CAZ | NBB | CAA | H7 | 60.0° | 42.2° |
| CAZ | NBB | CAA | H8 | 60.0° | 162.2° |
| CAQ | CAS | CAY | CAT | 0.0° | 0.6° |
| CAS | CAQ | NAP | H17 | 179.6° | 179.7° |
| CAY | CAS | CAQ | OAC | 0.7° | 0.4° |
| CAS | CAY | CAT | CAV | 180.0° | 180.0° |
| CAS | CAY | CAT | CAI | 0.1° | 0.0° |
| CAA | NBB | CAV | CAT | 179.9° | 180.0° |
| CAA | NBB | CAV | CAK | 0.1° | 0.1° |
| NBB | CAA | H6 | H7 | 120.0° | 120.0° |
| NBB | CAA | H6 | H8 | 120.0° | 119.9° |
| NBB | CAA | H7 | H8 | 120.0° | 120.0° |
| OAC | CAQ | NAP | H17 | 0.5° | 0.1° |
| CAY | CAT | CAV | NBB | 0.1° | 0.0° |
| CAY | CAT | CAV | CAI | 179.9° | 180.0° |
| CAY | CAT | CAV | CAK | 179.9° | 179.9° |
| CAY | CAT | CAI | CAE | 179.9° | 180.0° |
| CAY | CAT | CAI | H2 | 0.1° | 0.0° |
| NBB | CAV | CAT | CAK | 180.0° | 179.9° |
| NBB | CAV | CAT | CAI | 180.0° | 180.0° |
| NBB | CAV | CAK | CAG | 180.0° | 180.0° |
| NBB | CAV | CAK | H5 | 0.1° | 0.0° |
| CAV | NBB | CAA | H6 | 0.1° | 102.2° |
| CAV | NBB | CAA | H7 | 120.2° | 137.8° |
| CAV | NBB | CAA | H8 | 119.8° | 17.8° |
| CAV | CAT | CAI | CAE | 0.0° | 0.0° |
| CAT | CAV | CAK | CAG | 0.0° | 0.1° |
| CAV | CAT | CAI | H2 | 180.0° | 180.0° |
| CAT | CAV | CAK | H5 | 180.0° | 179.9° |
| CAI | CAT | CAV | CAK | 0.0° | 0.0° |
| CAT | CAI | CAE | H2 | 180.0° | 180.0° |
| CAT | CAI | CAE | CAG | 0.0° | 0.1° |
| CAT | CAI | CAE | H3 | 180.0° | 180.0° |
| CAV | CAK | CAG | H5 | 180.0° | 180.0° |
| CAV | CAK | CAG | CAE | 0.0° | 0.0° |
| CAV | CAK | CAG | H4 | 180.0° | 180.0° |
| CAI | CAE | CAG | CAK | 0.0° | 0.1° |
| CAI | CAE | CAG | H3 | 180.0° | 179.9° |
| CAI | CAE | CAG | H4 | 180.0° | 179.9° |
| CAK | CAG | CAE | H4 | 180.0° | 180.0° |
| CAK | CAG | CAE | H3 | 180.0° | 180.0° |
| CAG | CAE | CAI | H2 | 180.0° | 179.9° |
| CAE | CAG | CAK | H5 | 179.9° | 180.0° |
| H1 | CAN | NAP | H17 | 61.3° | 60.9° |
| H2 | CAI | CAE | H3 | 0.0° | 0.0° |
| H3 | CAE | CAG | H4 | 0.0° | 0.0° |
| H4 | CAG | CAK | H5 | 0.0° | 0.0° |
| H6 | CAA | H7 | H8 | 120.0° | 120.1° |
| H9 | CAJ | CAF | H10 | 0.1° | 0.0° |
| H10 | CAF | CAH | H11 | 0.1° | 0.1° |
| H11 | CAH | CAL | H12 | 0.0° | 0.1° |
| H13 | CAO | CAM | H15 | 114.0° | 174.2° |
| H13 | CAO | CAM | H16 | 5.5° | 65.8° |
| H14 | CAO | CAM | H15 | 126.2° | 54.3° |
| H14 | CAO | CAM | H16 | 114.3° | 174.2° |
| H17 | NAP | CAN | H18 | 60.4° | 60.7° |
