1VF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAV | CAU | doub | 1.38Å | 1.41Å | Aromatic |
| CAV | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAU | CAT | sing | 1.39Å | 1.41Å | Aromatic |
| CAW | CAX | doub | 1.38Å | 1.40Å | Aromatic |
| OAS | CAR | doub | 1.22Å | 1.25Å | |
| CAT | CAR | sing | 1.48Å | 1.40Å | |
| CAT | CAY | doub | 1.40Å | 1.38Å | Aromatic |
| CAR | CAQ | sing | 1.42Å | 1.39Å | |
| CAX | CAY | sing | 1.39Å | 1.40Å | Aromatic |
| CAY | OAZ | sing | 1.35Å | 1.38Å | |
| CAQ | CAP | doub | 1.36Å | 1.40Å | |
| OAZ | CAP | sing | 1.34Å | 1.36Å | |
| CAP | CAM | sing | 1.48Å | 1.41Å | |
| CAM | CAN | doub | 1.40Å | 1.40Å | Aromatic |
| CAM | CAL | sing | 1.40Å | 1.40Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAK | doub | 1.38Å | 1.41Å | Aromatic |
| CAO | CAJ | doub | 1.40Å | 1.38Å | Aromatic |
| CAK | CAJ | sing | 1.40Å | 1.40Å | Aromatic |
| CAJ | CAH | sing | 1.48Å | 1.41Å | |
| CAH | OAI | doub | 1.22Å | 1.23Å | |
| CAH | NAE | sing | 1.35Å | 1.35Å | |
| CAD | NAE | sing | 1.47Å | 1.46Å | |
| CAD | CAC | sing | 1.53Å | 1.54Å | |
| NAE | CAF | sing | 1.47Å | 1.52Å | |
| CAC | NAB | sing | 1.47Å | 1.48Å | |
| CAF | CAG | sing | 1.53Å | 1.48Å | |
| NAB | CAG | sing | 1.47Å | 1.49Å | |
| NAB | CAA | sing | 1.47Å | 1.50Å | |
| CAD | H1 | sing | 1.09Å | 1.10Å | |
| CAD | H2 | sing | 1.09Å | 1.10Å | |
| CAC | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAF | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| CAO | H13 | sing | 1.08Å | 1.08Å | |
| CAN | H14 | sing | 1.08Å | 1.08Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| CAL | H16 | sing | 1.08Å | 1.08Å | |
| CAX | H17 | sing | 1.08Å | 1.08Å | |
| CAW | H18 | sing | 1.08Å | 1.08Å | |
| CAV | H19 | sing | 1.08Å | 1.08Å | |
| CAU | H20 | sing | 1.08Å | 1.08Å | |
| CAQ | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAU | CAV | CAW | 119.7° | 120.3° |
| CAV | CAU | CAT | 120.7° | 119.6° |
| CAU | CAV | H19 | 120.1° | 119.8° |
| CAV | CAU | H20 | 119.6° | 120.2° |
| CAV | CAW | CAX | 119.7° | 120.7° |
| CAV | CAW | H18 | 120.2° | 119.6° |
| CAW | CAV | H19 | 120.1° | 119.9° |
| CAU | CAT | CAR | 121.3° | 121.4° |
| CAU | CAT | CAY | 118.2° | 120.2° |
| CAT | CAU | H20 | 119.6° | 120.2° |
| CAW | CAX | CAY | 120.3° | 119.9° |
| CAW | CAX | H17 | 119.9° | 120.0° |
| CAX | CAW | H18 | 120.1° | 119.7° |
| OAS | CAR | CAT | 121.8° | 121.3° |
| OAS | CAR | CAQ | 119.8° | 121.4° |
| CAR | CAT | CAY | 120.6° | 118.5° |
| CAT | CAR | CAQ | 118.3° | 117.3° |
| CAT | CAY | CAX | 121.4° | 119.4° |
| CAT | CAY | OAZ | 119.9° | 119.8° |
| CAR | CAQ | CAP | 120.5° | 119.5° |
| CAR | CAQ | H21 | 119.7° | 120.3° |
| CAX | CAY | OAZ | 118.7° | 120.8° |
| CAY | CAX | H17 | 119.8° | 120.1° |
| CAY | OAZ | CAP | 120.3° | 122.3° |
| CAQ | CAP | OAZ | 120.1° | 122.6° |
| CAQ | CAP | CAM | 125.7° | 118.7° |
| CAP | CAQ | H21 | 119.8° | 120.2° |
| OAZ | CAP | CAM | 113.6° | 118.7° |
| CAP | CAM | CAN | 122.2° | 120.1° |
| CAP | CAM | CAL | 119.6° | 120.0° |
| CAN | CAM | CAL | 118.1° | 120.0° |
| CAM | CAN | CAO | 121.5° | 120.1° |
| CAM | CAN | H14 | 119.2° | 119.9° |
| CAM | CAL | CAK | 120.0° | 120.0° |
| CAM | CAL | H16 | 120.0° | 120.0° |
| CAN | CAO | CAJ | 121.1° | 120.0° |
| CAN | CAO | H13 | 119.5° | 120.0° |
| CAO | CAN | H14 | 119.2° | 120.0° |
| CAL | CAK | CAJ | 121.2° | 120.0° |
| CAL | CAK | H15 | 119.4° | 120.0° |
| CAK | CAL | H16 | 120.0° | 120.0° |
| CAO | CAJ | CAK | 117.9° | 120.0° |
| CAO | CAJ | CAH | 121.0° | 120.0° |
| CAJ | CAO | H13 | 119.5° | 120.0° |
| CAK | CAJ | CAH | 120.6° | 120.0° |
| CAJ | CAK | H15 | 119.4° | 120.0° |
| CAJ | CAH | OAI | 115.1° | 120.0° |
| CAJ | CAH | NAE | 123.4° | 120.0° |
| OAI | CAH | NAE | 121.0° | 120.0° |
| CAH | NAE | CAD | 123.9° | 120.9° |
| CAH | NAE | CAF | 123.2° | 120.8° |
| NAE | CAD | CAC | 100.7° | 108.5° |
| CAD | NAE | CAF | 112.9° | 118.3° |
| NAE | CAD | H1 | 111.6° | 109.6° |
| NAE | CAD | H2 | 111.6° | 109.7° |
| CAD | CAC | NAB | 109.4° | 109.4° |
| CAC | CAD | H1 | 111.6° | 109.6° |
| CAC | CAD | H2 | 111.6° | 109.6° |
| CAD | CAC | H3 | 109.5° | 109.5° |
| CAD | CAC | H4 | 109.5° | 109.5° |
| NAE | CAF | CAG | 110.3° | 108.5° |
| NAE | CAF | H11 | 109.3° | 109.6° |
| NAE | CAF | H12 | 109.3° | 109.8° |
| CAC | NAB | CAG | 100.4° | 111.3° |
| CAC | NAB | CAA | 111.0° | 111.0° |
| NAB | CAC | H3 | 109.5° | 109.5° |
| NAB | CAC | H4 | 109.5° | 109.5° |
| CAF | CAG | NAB | 112.1° | 109.3° |
| CAF | CAG | H9 | 108.8° | 109.5° |
| CAF | CAG | H10 | 108.8° | 109.5° |
| CAG | CAF | H11 | 109.3° | 109.6° |
| CAG | CAF | H12 | 109.3° | 109.6° |
| CAG | NAB | CAA | 102.9° | 111.0° |
| NAB | CAG | H9 | 108.8° | 109.5° |
| NAB | CAG | H10 | 108.8° | 109.5° |
| NAB | CAA | H6 | 109.5° | 109.4° |
| NAB | CAA | H7 | 109.5° | 109.5° |
| NAB | CAA | H8 | 109.4° | 109.5° |
| H1 | CAD | H2 | 109.5° | 109.9° |
| H3 | CAC | H4 | 109.5° | 109.4° |
| H6 | CAA | H7 | 109.5° | 109.4° |
| H6 | CAA | H8 | 109.4° | 109.4° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H9 | CAG | H10 | 109.5° | 109.4° |
| H11 | CAF | H12 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAU | CAV | CAW | H19 | 180.0° | 180.0° |
| CAV | CAU | CAT | H20 | 180.0° | 180.0° |
| CAU | CAV | CAW | CAX | 0.5° | 0.0° |
| CAV | CAU | CAT | CAR | 179.9° | 180.0° |
| CAV | CAU | CAT | CAY | 1.4° | 0.0° |
| CAU | CAV | CAW | H18 | 179.5° | 180.0° |
| CAW | CAV | CAU | CAT | 1.4° | 0.0° |
| CAV | CAW | CAX | H18 | 180.0° | 180.0° |
| CAV | CAW | CAX | CAY | 0.4° | 0.0° |
| CAV | CAW | CAX | H17 | 179.5° | 180.0° |
| CAW | CAV | CAU | H20 | 178.5° | 180.0° |
| CAU | CAT | CAR | OAS | 6.0° | 0.0° |
| CAU | CAT | CAR | CAY | 178.7° | 180.0° |
| CAU | CAT | CAR | CAQ | 178.3° | 179.8° |
| CAU | CAT | CAY | CAX | 0.5° | 0.0° |
| CAU | CAT | CAY | OAZ | 178.1° | 179.9° |
| CAT | CAU | CAV | H19 | 178.6° | 180.0° |
| CAW | CAX | CAY | CAT | 0.5° | 0.0° |
| CAW | CAX | CAY | H17 | 180.0° | 180.0° |
| CAW | CAX | CAY | OAZ | 177.2° | 180.0° |
| CAX | CAW | CAV | H19 | 179.5° | 180.0° |
| OAS | CAR | CAT | CAQ | 175.7° | 179.8° |
| OAS | CAR | CAT | CAY | 172.7° | 180.0° |
| OAS | CAR | CAQ | CAP | 177.6° | 179.8° |
| OAS | CAR | CAQ | H21 | 2.4° | 0.2° |
| CAR | CAT | CAY | CAX | 179.2° | 180.0° |
| CAR | CAT | CAY | OAZ | 3.2° | 0.0° |
| CAT | CAR | CAQ | CAP | 1.8° | 0.4° |
| CAR | CAT | CAU | H20 | 0.2° | 0.0° |
| CAT | CAR | CAQ | H21 | 178.2° | 180.0° |
| CAY | CAT | CAR | CAQ | 3.0° | 0.2° |
| CAT | CAY | CAX | OAZ | 177.6° | 179.9° |
| CAT | CAY | OAZ | CAP | 1.5° | 0.1° |
| CAT | CAY | CAX | H17 | 179.5° | 180.0° |
| CAY | CAT | CAU | H20 | 178.6° | 180.0° |
| CAR | CAQ | CAP | H21 | 180.0° | 179.6° |
| CAR | CAQ | CAP | OAZ | 6.5° | 0.4° |
| CAR | CAQ | CAP | CAM | 177.4° | 179.8° |
| CAX | CAY | OAZ | CAP | 176.1° | 180.0° |
| CAY | CAX | CAW | H18 | 179.6° | 180.0° |
| CAY | OAZ | CAP | CAQ | 6.3° | 0.2° |
| CAY | OAZ | CAP | CAM | 178.3° | 179.9° |
| OAZ | CAY | CAX | H17 | 2.8° | 0.1° |
| CAQ | CAP | OAZ | CAM | 171.9° | 179.8° |
| CAQ | CAP | CAM | CAN | 2.6° | 179.8° |
| CAQ | CAP | CAM | CAL | 179.6° | 0.0° |
| OAZ | CAP | CAM | CAN | 168.8° | 0.0° |
| OAZ | CAP | CAM | CAL | 8.2° | 179.8° |
| OAZ | CAP | CAQ | H21 | 173.5° | 180.0° |
| CAP | CAM | CAN | CAL | 177.0° | 179.8° |
| CAP | CAM | CAN | CAO | 178.4° | 180.0° |
| CAP | CAM | CAL | CAK | 178.7° | 180.0° |
| CAP | CAM | CAN | H14 | 1.6° | 0.0° |
| CAP | CAM | CAL | H16 | 1.2° | 0.1° |
| CAM | CAP | CAQ | H21 | 2.6° | 0.2° |
| CAM | CAN | CAO | H14 | 180.0° | 180.0° |
| CAN | CAM | CAL | CAK | 1.7° | 0.2° |
| CAM | CAN | CAO | CAJ | 0.9° | 0.0° |
| CAM | CAN | CAO | H13 | 179.1° | 180.0° |
| CAN | CAM | CAL | H16 | 178.3° | 179.7° |
| CAL | CAM | CAN | CAO | 1.5° | 0.2° |
| CAM | CAL | CAK | H16 | 180.0° | 179.9° |
| CAM | CAL | CAK | CAJ | 0.3° | 0.0° |
| CAL | CAM | CAN | H14 | 178.6° | 179.8° |
| CAM | CAL | CAK | H15 | 179.7° | 180.0° |
| CAN | CAO | CAJ | H13 | 180.0° | 180.0° |
| CAN | CAO | CAJ | CAK | 2.9° | 0.3° |
| CAN | CAO | CAJ | CAH | 175.9° | 180.0° |
| CAL | CAK | CAJ | CAO | 2.6° | 0.3° |
| CAL | CAK | CAJ | H15 | 180.0° | 179.9° |
| CAL | CAK | CAJ | CAH | 175.7° | 180.0° |
| CAO | CAJ | CAK | CAH | 173.1° | 179.7° |
| CAO | CAJ | CAH | OAI | 50.9° | 38.9° |
| CAO | CAJ | CAH | NAE | 137.9° | 141.0° |
| CAJ | CAO | CAN | H14 | 179.1° | 180.0° |
| CAO | CAJ | CAK | H15 | 177.4° | 179.8° |
| CAK | CAJ | CAH | OAI | 121.9° | 140.7° |
| CAK | CAJ | CAH | NAE | 49.2° | 39.3° |
| CAK | CAJ | CAO | H13 | 177.1° | 179.7° |
| CAJ | CAK | CAL | H16 | 179.7° | 179.9° |
| CAJ | CAH | OAI | NAE | 171.4° | 179.9° |
| CAJ | CAH | NAE | CAD | 11.7° | 174.2° |
| CAJ | CAH | NAE | CAF | 171.7° | 5.7° |
| CAH | CAJ | CAO | H13 | 4.0° | 0.1° |
| CAH | CAJ | CAK | H15 | 4.3° | 0.1° |
| OAI | CAH | NAE | CAD | 177.6° | 5.9° |
| OAI | CAH | NAE | CAF | 1.0° | 174.2° |
| CAH | NAE | CAD | CAF | 177.0° | 179.9° |
| CAH | NAE | CAD | CAC | 117.7° | 128.9° |
| CAH | NAE | CAF | CAG | 123.6° | 128.9° |
| CAH | NAE | CAD | H1 | 123.7° | 9.2° |
| CAH | NAE | CAD | H2 | 0.9° | 111.5° |
| CAH | NAE | CAF | H11 | 3.5° | 111.5° |
| CAH | NAE | CAF | H12 | 116.3° | 9.0° |
| NAE | CAD | CAC | H1 | 118.6° | 119.7° |
| NAE | CAD | CAC | H2 | 118.6° | 119.7° |
| NAE | CAD | CAC | NAB | 74.1° | 53.9° |
| CAD | NAE | CAF | CAG | 53.4° | 51.2° |
| NAE | CAD | H1 | H2 | 124.1° | 120.6° |
| NAE | CAD | CAC | H3 | 165.9° | 173.8° |
| NAE | CAD | CAC | H4 | 45.9° | 66.2° |
| CAD | NAE | CAF | H11 | 173.5° | 68.5° |
| CAD | NAE | CAF | H12 | 66.7° | 171.0° |
| CAC | CAD | NAE | CAF | 59.3° | 51.2° |
| CAD | CAC | NAB | H3 | 120.0° | 120.0° |
| CAD | CAC | NAB | H4 | 120.0° | 120.0° |
| CAD | CAC | NAB | CAG | 75.0° | 63.1° |
| CAD | CAC | NAB | CAA | 176.8° | 172.7° |
| CAC | CAD | H1 | H2 | 124.1° | 120.4° |
| CAD | CAC | H3 | H4 | 120.0° | 120.1° |
| NAE | CAF | CAG | H11 | 120.1° | 119.7° |
| NAE | CAF | CAG | H12 | 120.1° | 120.0° |
| NAE | CAF | CAG | NAB | 54.1° | 53.8° |
| CAF | NAE | CAD | H1 | 59.3° | 170.9° |
| CAF | NAE | CAD | H2 | 177.8° | 68.4° |
| NAE | CAF | CAG | H9 | 66.3° | 173.8° |
| NAE | CAF | CAG | H10 | 174.5° | 66.2° |
| NAE | CAF | H11 | H12 | 119.6° | 120.6° |
| CAC | NAB | CAG | CAF | 63.3° | 63.1° |
| CAC | NAB | CAG | CAA | 114.5° | 124.2° |
| NAB | CAC | CAD | H1 | 44.5° | 173.5° |
| NAB | CAC | CAD | H2 | 167.3° | 65.9° |
| NAB | CAC | H3 | H4 | 120.0° | 120.0° |
| CAC | NAB | CAA | H6 | 180.0° | 60.0° |
| CAC | NAB | CAA | H7 | 60.0° | 179.9° |
| CAC | NAB | CAA | H8 | 60.0° | 60.0° |
| CAC | NAB | CAG | H9 | 57.1° | 176.9° |
| CAC | NAB | CAG | H10 | 176.3° | 56.9° |
| CAF | CAG | NAB | H9 | 120.4° | 120.0° |
| CAF | CAG | NAB | H10 | 120.4° | 120.0° |
| CAF | CAG | NAB | CAA | 177.8° | 172.8° |
| CAF | CAG | H9 | H10 | 118.8° | 120.0° |
| CAG | CAF | H11 | H12 | 119.7° | 120.4° |
| CAG | NAB | CAC | H3 | 165.0° | 176.9° |
| CAG | NAB | CAC | H4 | 45.0° | 56.9° |
| CAG | NAB | CAA | H6 | 73.4° | 64.3° |
| CAG | NAB | CAA | H7 | 166.6° | 55.6° |
| CAG | NAB | CAA | H8 | 46.6° | 175.7° |
| NAB | CAG | H9 | H10 | 118.8° | 120.1° |
| NAB | CAG | CAF | H11 | 174.2° | 65.9° |
| NAB | CAG | CAF | H12 | 66.0° | 173.8° |
| CAA | NAB | CAC | H3 | 56.8° | 52.7° |
| CAA | NAB | CAC | H4 | 63.3° | 67.2° |
| NAB | CAA | H6 | H7 | 120.0° | 120.0° |
| NAB | CAA | H6 | H8 | 120.0° | 120.0° |
| NAB | CAA | H7 | H8 | 120.0° | 120.1° |
| CAA | NAB | CAG | H9 | 57.4° | 52.7° |
| CAA | NAB | CAG | H10 | 61.8° | 67.3° |
| H1 | CAD | CAC | H3 | 75.5° | 66.5° |
| H1 | CAD | CAC | H4 | 164.5° | 53.5° |
| H2 | CAD | CAC | H3 | 47.3° | 54.1° |
| H2 | CAD | CAC | H4 | 72.7° | 174.1° |
| H6 | CAA | H7 | H8 | 120.0° | 120.0° |
| H9 | CAG | CAF | H11 | 53.8° | 54.1° |
| H9 | CAG | CAF | H12 | 173.6° | 66.2° |
| H10 | CAG | CAF | H11 | 65.4° | 174.1° |
| H10 | CAG | CAF | H12 | 54.4° | 53.8° |
| H13 | CAO | CAN | H14 | 0.9° | 0.0° |
| H15 | CAK | CAL | H16 | 0.3° | 0.1° |
| H17 | CAX | CAW | H18 | 0.4° | 0.0° |
| H18 | CAW | CAV | H19 | 0.5° | 0.0° |
| H19 | CAV | CAU | H20 | 1.5° | 0.0° |
