VFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAY | CAX | doub | 1.38Å | 1.38Å | Aromatic |
| CAY | CAZ | sing | 1.38Å | 1.38Å | Aromatic |
| CAX | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | CBA | doub | 1.38Å | 1.38Å | Aromatic |
| CBC | CAV | sing | 1.53Å | 1.47Å | |
| CAQ | OAP | sing | 1.43Å | 1.38Å | |
| CAW | CAV | sing | 1.51Å | 1.44Å | |
| CAW | CBB | doub | 1.38Å | 1.42Å | Aromatic |
| CBA | CBB | sing | 1.38Å | 1.38Å | Aromatic |
| CAV | NAT | sing | 1.47Å | 1.42Å | |
| OAP | CAK | sing | 1.36Å | 1.40Å | |
| CAU | CAS | sing | 1.51Å | 1.54Å | |
| NAT | CAS | sing | 1.36Å | 1.37Å | Aromatic |
| NAT | CAO | sing | 1.37Å | 1.37Å | Aromatic |
| CAJ | CAK | doub | 1.36Å | 1.43Å | Aromatic |
| CAJ | CAI | sing | 1.40Å | 1.41Å | Aromatic |
| CAK | CAF | sing | 1.41Å | 1.39Å | Aromatic |
| CBE | CAD | sing | 1.51Å | 1.50Å | |
| CAS | NAR | doub | 1.30Å | 1.30Å | Aromatic |
| CAO | CAI | doub | 1.41Å | 1.43Å | Aromatic |
| CAO | CAN | sing | 1.40Å | 1.37Å | Aromatic |
| CAD | OAC | sing | 1.34Å | 1.29Å | Aromatic |
| CAD | CAE | doub | 1.37Å | 1.37Å | Aromatic |
| CAI | CAH | sing | 1.42Å | 1.40Å | Aromatic |
| OAC | NAB | sing | 1.21Å | 1.42Å | Aromatic |
| CAF | CAE | sing | 1.48Å | 1.40Å | |
| CAF | CAG | doub | 1.38Å | 1.41Å | Aromatic |
| CAE | CAA | sing | 1.42Å | 1.36Å | Aromatic |
| NAR | CAN | sing | 1.36Å | 1.36Å | Aromatic |
| CAN | CAM | doub | 1.40Å | 1.33Å | Aromatic |
| NAB | CAA | doub | 1.30Å | 1.34Å | Aromatic |
| CAA | CBD | sing | 1.51Å | 1.49Å | |
| CAH | CAG | sing | 1.40Å | 1.42Å | Aromatic |
| CAH | NAL | doub | 1.34Å | 1.36Å | Aromatic |
| CAM | NAL | sing | 1.31Å | 1.42Å | Aromatic |
| CBE | H1 | sing | 1.09Å | 1.10Å | |
| CBE | H2 | sing | 1.09Å | 1.10Å | |
| CBE | H3 | sing | 1.09Å | 1.10Å | |
| CBD | H4 | sing | 1.09Å | 1.10Å | |
| CBD | H5 | sing | 1.09Å | 1.10Å | |
| CBD | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.08Å | 1.08Å | |
| CAQ | H8 | sing | 1.09Å | 1.10Å | |
| CAQ | H9 | sing | 1.09Å | 1.10Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAM | H12 | sing | 1.08Å | 1.08Å | |
| CAU | H13 | sing | 1.09Å | 1.10Å | |
| CAU | H14 | sing | 1.09Å | 1.10Å | |
| CAU | H15 | sing | 1.09Å | 1.10Å | |
| CAV | H16 | sing | 1.09Å | 1.10Å | |
| CBC | H17 | sing | 1.09Å | 1.10Å | |
| CBC | H18 | sing | 1.09Å | 1.10Å | |
| CBC | H19 | sing | 1.09Å | 1.10Å | |
| CAX | H20 | sing | 1.08Å | 1.08Å | |
| CAY | H21 | sing | 1.08Å | 1.08Å | |
| CAZ | H22 | sing | 1.08Å | 1.08Å | |
| CBA | H23 | sing | 1.08Å | 1.08Å | |
| CBB | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAX | CAY | CAZ | 121.2° | 120.0° |
| CAY | CAX | CAW | 121.1° | 120.0° |
| CAY | CAX | H20 | 119.5° | 120.0° |
| CAX | CAY | H21 | 119.4° | 120.0° |
| CAY | CAZ | CBA | 118.7° | 120.0° |
| CAZ | CAY | H21 | 119.4° | 120.0° |
| CAY | CAZ | H22 | 120.6° | 120.0° |
| CAX | CAW | CAV | 120.5° | 120.0° |
| CAX | CAW | CBB | 117.4° | 120.0° |
| CAW | CAX | H20 | 119.4° | 120.0° |
| CAZ | CBA | CBB | 121.5° | 120.0° |
| CBA | CAZ | H22 | 120.7° | 120.0° |
| CAZ | CBA | H23 | 119.3° | 120.0° |
| CBC | CAV | CAW | 117.3° | 109.5° |
| CBC | CAV | NAT | 123.8° | 109.5° |
| CBC | CAV | H16 | 94.1° | 109.5° |
| CAV | CBC | H17 | 109.5° | 109.5° |
| CAV | CBC | H18 | 109.5° | 109.4° |
| CAV | CBC | H19 | 109.5° | 109.4° |
| CAQ | OAP | CAK | 119.9° | 117.0° |
| OAP | CAQ | H8 | 109.5° | 109.4° |
| OAP | CAQ | H9 | 109.5° | 109.5° |
| OAP | CAQ | H10 | 109.4° | 109.5° |
| CAV | CAW | CBB | 121.9° | 120.0° |
| CAW | CAV | NAT | 117.4° | 109.5° |
| CAW | CAV | H16 | 94.2° | 109.5° |
| CAW | CBB | CBA | 120.2° | 120.0° |
| CAW | CBB | H24 | 119.9° | 120.0° |
| CBB | CBA | H23 | 119.2° | 120.0° |
| CBA | CBB | H24 | 119.9° | 120.0° |
| CAV | NAT | CAS | 127.8° | 126.3° |
| CAV | NAT | CAO | 123.9° | 126.3° |
| NAT | CAV | H16 | 94.3° | 109.4° |
| OAP | CAK | CAJ | 121.9° | 119.7° |
| OAP | CAK | CAF | 114.2° | 119.8° |
| CAU | CAS | NAT | 126.8° | 125.0° |
| CAU | CAS | NAR | 125.7° | 125.1° |
| CAS | CAU | H13 | 109.5° | 109.5° |
| CAS | CAU | H14 | 109.5° | 109.5° |
| CAS | CAU | H15 | 109.5° | 109.4° |
| CAS | NAT | CAO | 108.3° | 107.4° |
| NAT | CAS | NAR | 107.5° | 109.9° |
| NAT | CAO | CAI | 136.9° | 135.2° |
| NAT | CAO | CAN | 106.7° | 106.4° |
| CAK | CAJ | CAI | 121.9° | 120.0° |
| CAJ | CAK | CAF | 123.9° | 120.5° |
| CAK | CAJ | H11 | 119.1° | 120.0° |
| CAJ | CAI | CAO | 124.1° | 121.4° |
| CAJ | CAI | CAH | 114.5° | 120.0° |
| CAI | CAJ | H11 | 119.1° | 120.0° |
| CAK | CAF | CAE | 122.3° | 119.8° |
| CAK | CAF | CAG | 114.0° | 120.5° |
| CBE | CAD | OAC | 123.0° | 126.9° |
| CBE | CAD | CAE | 127.4° | 126.9° |
| CAD | CBE | H1 | 109.5° | 109.5° |
| CAD | CBE | H2 | 109.5° | 109.5° |
| CAD | CBE | H3 | 109.5° | 109.5° |
| CAS | NAR | CAN | 110.5° | 109.5° |
| CAI | CAO | CAN | 116.4° | 118.4° |
| CAO | CAI | CAH | 121.3° | 118.6° |
| CAO | CAN | NAR | 107.0° | 106.9° |
| CAO | CAN | CAM | 121.5° | 119.1° |
| OAC | CAD | CAE | 109.5° | 106.2° |
| CAD | OAC | NAB | 110.6° | 111.8° |
| CAD | CAE | CAF | 128.9° | 128.2° |
| CAD | CAE | CAA | 104.9° | 103.7° |
| CAI | CAH | CAG | 123.1° | 119.2° |
| CAI | CAH | NAL | 120.4° | 120.2° |
| OAC | NAB | CAA | 102.2° | 112.0° |
| CAE | CAF | CAG | 123.6° | 119.7° |
| CAF | CAE | CAA | 126.1° | 128.2° |
| CAF | CAG | CAH | 122.7° | 119.8° |
| CAF | CAG | H7 | 118.6° | 120.1° |
| CAE | CAA | NAB | 112.8° | 106.3° |
| CAE | CAA | CBD | 130.3° | 126.8° |
| NAR | CAN | CAM | 131.5° | 134.0° |
| CAN | CAM | NAL | 123.8° | 121.3° |
| CAN | CAM | H12 | 118.1° | 119.3° |
| NAB | CAA | CBD | 116.9° | 126.9° |
| CAA | CBD | H4 | 109.5° | 109.5° |
| CAA | CBD | H5 | 109.5° | 109.5° |
| CAA | CBD | H6 | 109.4° | 109.4° |
| CAG | CAH | NAL | 116.5° | 120.6° |
| CAH | CAG | H7 | 118.7° | 120.1° |
| CAH | NAL | CAM | 116.4° | 122.3° |
| NAL | CAM | H12 | 118.1° | 119.3° |
| H1 | CBE | H2 | 109.5° | 109.4° |
| H1 | CBE | H3 | 109.5° | 109.5° |
| H2 | CBE | H3 | 109.4° | 109.5° |
| H4 | CBD | H5 | 109.5° | 109.5° |
| H4 | CBD | H6 | 109.4° | 109.5° |
| H5 | CBD | H6 | 109.5° | 109.5° |
| H8 | CAQ | H9 | 109.5° | 109.4° |
| H8 | CAQ | H10 | 109.5° | 109.5° |
| H9 | CAQ | H10 | 109.5° | 109.5° |
| H13 | CAU | H14 | 109.5° | 109.5° |
| H13 | CAU | H15 | 109.5° | 109.5° |
| H14 | CAU | H15 | 109.5° | 109.4° |
| H17 | CBC | H18 | 109.4° | 109.5° |
| H17 | CBC | H19 | 109.5° | 109.5° |
| H18 | CBC | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAX | CAY | CAZ | H21 | 180.0° | 179.9° |
| CAY | CAX | CAW | H20 | 180.0° | 179.9° |
| CAX | CAY | CAZ | CBA | 1.7° | 0.0° |
| CAY | CAX | CAW | CAV | 175.7° | 180.0° |
| CAY | CAX | CAW | CBB | 0.7° | 0.3° |
| CAX | CAY | CAZ | H22 | 178.3° | 180.0° |
| CAZ | CAY | CAX | CAW | 1.4° | 0.1° |
| CAY | CAZ | CBA | H22 | 180.0° | 179.9° |
| CAY | CAZ | CBA | CBB | 1.5° | 0.2° |
| CAZ | CAY | CAX | H20 | 178.6° | 180.0° |
| CAY | CAZ | CBA | H23 | 178.5° | 180.0° |
| CAX | CAW | CAV | CBC | 7.9° | 30.5° |
| CAX | CAW | CAV | CBB | 174.7° | 179.7° |
| CAX | CAW | CBB | CBA | 0.5° | 0.5° |
| CAX | CAW | CAV | NAT | 158.2° | 89.5° |
| CAX | CAW | CAV | H16 | 104.7° | 150.6° |
| CAW | CAX | CAY | H21 | 178.6° | 180.0° |
| CAX | CAW | CBB | H24 | 179.4° | 179.7° |
| CAZ | CBA | CBB | CAW | 1.0° | 0.5° |
| CAZ | CBA | CBB | H23 | 180.0° | 179.8° |
| CBA | CAZ | CAY | H21 | 178.2° | 180.0° |
| CAZ | CBA | CBB | H24 | 179.0° | 179.7° |
| CBC | CAV | CAW | NAT | 166.1° | 120.0° |
| CBC | CAV | CAW | H16 | 96.8° | 120.0° |
| CBC | CAV | CAW | CBB | 177.4° | 149.2° |
| CBC | CAV | NAT | H16 | 97.9° | 120.0° |
| CBC | CAV | NAT | CAS | 83.3° | 108.5° |
| CBC | CAV | NAT | CAO | 98.1° | 71.4° |
| CAV | CBC | H17 | H18 | 120.0° | 120.0° |
| CAV | CBC | H17 | H19 | 120.0° | 119.9° |
| CAV | CBC | H18 | H19 | 120.0° | 119.9° |
| CAQ | OAP | CAK | CAJ | 10.2° | 0.1° |
| CAQ | OAP | CAK | CAF | 170.5° | 180.0° |
| OAP | CAQ | H8 | H9 | 120.0° | 120.0° |
| OAP | CAQ | H8 | H10 | 120.0° | 120.0° |
| OAP | CAQ | H9 | H10 | 120.0° | 120.0° |
| CAV | CAW | CBB | CBA | 175.4° | 179.8° |
| CAW | CAV | NAT | H16 | 97.0° | 120.0° |
| CAW | CAV | NAT | CAS | 111.5° | 11.5° |
| CAW | CAV | NAT | CAO | 67.1° | 168.6° |
| CAW | CAV | CBC | H17 | 180.0° | 175.1° |
| CAW | CAV | CBC | H18 | 60.0° | 64.8° |
| CAW | CAV | CBC | H19 | 60.0° | 55.1° |
| CAV | CAW | CAX | H20 | 4.3° | 0.0° |
| CAV | CAW | CBB | H24 | 4.6° | 0.0° |
| CAW | CBB | CBA | H24 | 180.0° | 179.8° |
| CBB | CAW | CAV | NAT | 16.5° | 90.8° |
| CBB | CAW | CAV | H16 | 80.6° | 29.1° |
| CBB | CAW | CAX | H20 | 179.3° | 179.7° |
| CAW | CBB | CBA | H23 | 179.0° | 179.7° |
| CBB | CBA | CAZ | H22 | 178.5° | 179.8° |
| CAV | NAT | CAS | CAU | 2.4° | 0.0° |
| CAV | NAT | CAS | CAO | 178.8° | 180.0° |
| CAV | NAT | CAS | NAR | 179.6° | 180.0° |
| CAV | NAT | CAO | CAI | 1.8° | 0.0° |
| CAV | NAT | CAO | CAN | 178.9° | 180.0° |
| NAT | CAV | CBC | H17 | 14.9° | 55.1° |
| NAT | CAV | CBC | H18 | 134.9° | 175.2° |
| NAT | CAV | CBC | H19 | 105.2° | 64.9° |
| OAP | CAK | CAJ | CAF | 179.3° | 180.0° |
| OAP | CAK | CAJ | CAI | 178.7° | 180.0° |
| OAP | CAK | CAF | CAE | 1.9° | 0.0° |
| OAP | CAK | CAF | CAG | 178.7° | 179.7° |
| CAK | OAP | CAQ | H8 | 180.0° | 60.0° |
| CAK | OAP | CAQ | H9 | 60.0° | 60.0° |
| CAK | OAP | CAQ | H10 | 60.0° | 180.0° |
| OAP | CAK | CAJ | H11 | 1.3° | 0.0° |
| CAU | CAS | NAT | NAR | 177.3° | 180.0° |
| CAU | CAS | NAT | CAO | 178.8° | 180.0° |
| CAU | CAS | NAR | CAN | 179.8° | 180.0° |
| CAS | CAU | H13 | H14 | 120.0° | 120.0° |
| CAS | CAU | H13 | H15 | 120.0° | 120.0° |
| CAS | CAU | H14 | H15 | 120.0° | 119.9° |
| CAS | NAT | CAO | CAI | 177.1° | 180.0° |
| CAS | NAT | CAO | CAN | 0.1° | 0.0° |
| NAT | CAS | NAR | CAN | 2.5° | 0.0° |
| NAT | CAS | CAU | H13 | 176.8° | 81.1° |
| NAT | CAS | CAU | H14 | 63.2° | 39.0° |
| NAT | CAS | CAU | H15 | 56.8° | 158.9° |
| CAS | NAT | CAV | H16 | 14.5° | 131.5° |
| NAT | CAO | CAI | CAJ | 4.4° | 0.0° |
| CAO | NAT | CAS | NAR | 1.6° | 0.0° |
| NAT | CAO | CAI | CAN | 176.9° | 180.0° |
| NAT | CAO | CAI | CAH | 178.6° | 179.8° |
| NAT | CAO | CAN | NAR | 1.4° | 0.1° |
| NAT | CAO | CAN | CAM | 179.6° | 180.0° |
| CAO | NAT | CAV | H16 | 164.1° | 48.6° |
| CAK | CAJ | CAI | H11 | 180.0° | 180.0° |
| CAK | CAJ | CAI | CAO | 177.8° | 180.0° |
| CAK | CAJ | CAI | CAH | 0.7° | 0.2° |
| CAJ | CAK | CAF | CAE | 177.4° | 180.0° |
| CAJ | CAK | CAF | CAG | 0.6° | 0.3° |
| CAI | CAJ | CAK | CAF | 0.5° | 0.1° |
| CAJ | CAI | CAO | CAH | 177.0° | 179.8° |
| CAJ | CAI | CAO | CAN | 178.6° | 180.0° |
| CAJ | CAI | CAH | CAG | 1.0° | 0.1° |
| CAJ | CAI | CAH | NAL | 179.9° | 180.0° |
| CAK | CAF | CAE | CAD | 54.0° | 90.2° |
| CAK | CAF | CAE | CAG | 176.6° | 179.7° |
| CAK | CAF | CAE | CAA | 122.2° | 89.9° |
| CAK | CAF | CAG | CAH | 0.8° | 0.3° |
| CAK | CAF | CAG | H7 | 179.2° | 179.7° |
| CAF | CAK | CAJ | H11 | 179.5° | 180.0° |
| CBE | CAD | OAC | CAE | 178.7° | 179.8° |
| CBE | CAD | OAC | NAB | 179.2° | 180.0° |
| CBE | CAD | CAE | CAF | 4.0° | 0.0° |
| CBE | CAD | CAE | CAA | 179.2° | 179.9° |
| CAD | CBE | H1 | H2 | 120.0° | 120.0° |
| CAD | CBE | H1 | H3 | 120.0° | 120.0° |
| CAD | CBE | H2 | H3 | 120.0° | 120.0° |
| CAS | NAR | CAN | CAO | 2.5° | 0.0° |
| CAS | NAR | CAN | CAM | 178.7° | 180.0° |
| NAR | CAS | CAU | H13 | 0.0° | 98.9° |
| NAR | CAS | CAU | H14 | 120.0° | 141.0° |
| NAR | CAS | CAU | H15 | 120.0° | 21.1° |
| CAI | CAO | CAN | NAR | 179.2° | 180.0° |
| CAI | CAO | CAN | CAM | 1.8° | 0.0° |
| CAO | CAI | CAH | CAG | 178.2° | 179.9° |
| CAO | CAI | CAH | NAL | 2.9° | 0.2° |
| CAO | CAI | CAJ | H11 | 2.2° | 0.0° |
| CAN | CAO | CAI | CAH | 1.7° | 0.3° |
| CAO | CAN | NAR | CAM | 178.8° | 179.9° |
| CAO | CAN | CAM | NAL | 3.2° | 0.3° |
| CAO | CAN | CAM | H12 | 176.8° | 180.0° |
| OAC | CAD | CAE | CAF | 177.4° | 179.7° |
| OAC | CAD | CAE | CAA | 0.6° | 0.4° |
| CAD | OAC | NAB | CAA | 0.2° | 0.0° |
| OAC | CAD | CBE | H1 | 0.0° | 0.0° |
| OAC | CAD | CBE | H2 | 120.0° | 120.0° |
| OAC | CAD | CBE | H3 | 120.0° | 120.0° |
| CAE | CAD | OAC | NAB | 0.5° | 0.2° |
| CAD | CAE | CAF | CAA | 176.2° | 179.9° |
| CAD | CAE | CAF | CAG | 129.5° | 90.1° |
| CAD | CAE | CAA | NAB | 0.5° | 0.4° |
| CAD | CAE | CAA | CBD | 179.7° | 179.9° |
| CAE | CAD | CBE | H1 | 178.4° | 179.7° |
| CAE | CAD | CBE | H2 | 58.4° | 60.3° |
| CAE | CAD | CBE | H3 | 61.5° | 59.7° |
| CAI | CAH | CAG | CAF | 1.1° | 0.1° |
| CAI | CAH | CAG | NAL | 178.9° | 179.9° |
| CAI | CAH | NAL | CAM | 3.9° | 0.1° |
| CAI | CAH | CAG | H7 | 178.9° | 180.0° |
| CAH | CAI | CAJ | H11 | 179.3° | 179.8° |
| OAC | NAB | CAA | CAE | 0.2° | 0.3° |
| OAC | NAB | CAA | CBD | 180.0° | 180.0° |
| CAF | CAE | CAA | NAB | 177.4° | 179.7° |
| CAF | CAE | CAA | CBD | 2.8° | 0.0° |
| CAE | CAF | CAG | CAH | 177.7° | 180.0° |
| CAE | CAF | CAG | H7 | 2.4° | 0.1° |
| CAG | CAF | CAE | CAA | 54.4° | 89.8° |
| CAF | CAG | CAH | H7 | 180.0° | 179.9° |
| CAF | CAG | CAH | NAL | 179.9° | 179.7° |
| CAE | CAA | NAB | CBD | 179.8° | 179.7° |
| CAE | CAA | CBD | H4 | 179.7° | 89.7° |
| CAE | CAA | CBD | H5 | 60.2° | 30.3° |
| CAE | CAA | CBD | H6 | 59.8° | 150.3° |
| NAR | CAN | CAM | NAL | 178.1° | 179.6° |
| NAR | CAN | CAM | H12 | 1.9° | 0.0° |
| CAN | CAM | NAL | CAH | 4.2° | 0.3° |
| CAN | CAM | NAL | H12 | 180.0° | 179.7° |
| NAB | CAA | CBD | H4 | 0.0° | 89.9° |
| NAB | CAA | CBD | H5 | 120.0° | 150.1° |
| NAB | CAA | CBD | H6 | 120.0° | 30.0° |
| CAA | CBD | H4 | H5 | 120.0° | 120.0° |
| CAA | CBD | H4 | H6 | 120.0° | 120.0° |
| CAA | CBD | H5 | H6 | 120.0° | 120.0° |
| CAG | CAH | NAL | CAM | 177.2° | 179.8° |
| NAL | CAH | CAG | H7 | 0.1° | 0.2° |
| CAH | NAL | CAM | H12 | 175.8° | 180.0° |
| H1 | CBE | H2 | H3 | 120.0° | 120.0° |
| H4 | CBD | H5 | H6 | 120.0° | 120.0° |
| H8 | CAQ | H9 | H10 | 120.0° | 120.0° |
| H13 | CAU | H14 | H15 | 120.0° | 120.0° |
| H16 | CAV | CBC | H17 | 83.1° | 64.9° |
| H16 | CAV | CBC | H18 | 36.9° | 55.2° |
| H16 | CAV | CBC | H19 | 156.9° | 175.2° |
| H17 | CBC | H18 | H19 | 120.0° | 120.1° |
| H20 | CAX | CAY | H21 | 1.4° | 0.1° |
| H21 | CAY | CAZ | H22 | 1.7° | 0.1° |
| H22 | CAZ | CBA | H23 | 1.5° | 0.0° |
| H23 | CBA | CBB | H24 | 1.0° | 0.1° |
