1VI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | OAC | sing | 1.43Å | 1.49Å | |
| OAC | CAN | sing | 1.36Å | 1.38Å | |
| CAM | CAN | doub | 1.39Å | 1.42Å | Aromatic |
| CAM | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | CAK | doub | 1.39Å | 1.43Å | Aromatic |
| CAO | CAQ | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CAQ | sing | 1.39Å | 1.42Å | Aromatic |
| CAK | OAJ | sing | 1.36Å | 1.38Å | |
| CAQ | CAR | sing | 1.51Å | 1.46Å | |
| NBH | CBI | doub | 1.32Å | 1.42Å | Aromatic |
| NBH | CBG | sing | 1.32Å | 1.36Å | Aromatic |
| CAS | CAR | sing | 1.53Å | 1.54Å | |
| CAS | CAT | sing | 1.51Å | 1.54Å | |
| OAJ | CAA | sing | 1.43Å | 1.46Å | |
| NBC | CBG | sing | 1.40Å | 1.35Å | |
| NBC | CAT | sing | 1.35Å | 1.34Å | |
| CBI | CBD | sing | 1.38Å | 1.37Å | Aromatic |
| CBG | CBF | doub | 1.39Å | 1.40Å | Aromatic |
| CAT | OAP | doub | 1.21Å | 1.21Å | |
| CBD | CBE | doub | 1.40Å | 1.41Å | Aromatic |
| CBF | CBE | sing | 1.40Å | 1.41Å | Aromatic |
| CBE | CBB | sing | 1.47Å | 1.38Å | |
| FAD | CAG | sing | 1.35Å | 1.40Å | |
| CAF | CAG | doub | 1.39Å | 1.38Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.42Å | Aromatic |
| CAG | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAE | CAW | doub | 1.40Å | 1.41Å | Aromatic |
| CBB | CAX | doub | 1.38Å | 1.38Å | Aromatic |
| CBB | NBA | sing | 1.38Å | 1.36Å | Aromatic |
| CAH | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | CAI | sing | 1.39Å | 1.42Å | Aromatic |
| CAW | CAX | sing | 1.48Å | 1.38Å | |
| CAX | NAY | sing | 1.35Å | 1.33Å | Aromatic |
| NBA | CAZ | sing | 1.36Å | 1.30Å | Aromatic |
| NAY | CAZ | doub | 1.31Å | 1.34Å | Aromatic |
| CAZ | SAV | sing | 1.76Å | 1.76Å | |
| SAV | CAU | sing | 1.81Å | 1.77Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.08Å | 1.08Å | |
| CAM | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAO | H9 | sing | 1.08Å | 1.08Å | |
| CAR | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| CAS | H12 | sing | 1.09Å | 1.10Å | |
| CAS | H13 | sing | 1.09Å | 1.10Å | |
| NBC | H14 | sing | 0.97Å | 1.00Å | |
| CBF | H15 | sing | 1.08Å | 1.08Å | |
| CBI | H16 | sing | 1.08Å | 1.08Å | |
| CBD | H17 | sing | 1.08Å | 1.08Å | |
| NBA | H18 | sing | 0.97Å | 1.00Å | |
| CAU | H19 | sing | 1.09Å | 1.10Å | |
| CAU | H20 | sing | 1.09Å | 1.10Å | |
| CAU | H21 | sing | 1.09Å | 1.10Å | |
| CAE | H23 | sing | 1.08Å | 1.08Å | |
| CAF | H24 | sing | 1.08Å | 1.08Å | |
| CAH | H25 | sing | 1.08Å | 1.08Å | |
| CAI | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | OAC | CAN | 121.2° | 117.0° |
| OAC | CAB | H6 | 109.5° | 109.5° |
| OAC | CAB | H7 | 109.5° | 109.5° |
| OAC | CAB | H8 | 109.5° | 109.5° |
| OAC | CAN | CAM | 123.7° | 120.0° |
| OAC | CAN | CAO | 116.8° | 120.0° |
| CAN | CAM | CAL | 117.8° | 120.0° |
| CAM | CAN | CAO | 119.4° | 120.0° |
| CAN | CAM | H5 | 121.1° | 120.0° |
| CAM | CAL | CAK | 121.7° | 120.0° |
| CAM | CAL | H4 | 119.2° | 120.0° |
| CAL | CAM | H5 | 121.1° | 120.0° |
| CAN | CAO | CAQ | 124.5° | 119.9° |
| CAN | CAO | H9 | 117.7° | 120.0° |
| CAL | CAK | CAQ | 120.9° | 120.0° |
| CAL | CAK | OAJ | 120.6° | 120.0° |
| CAK | CAL | H4 | 119.2° | 120.0° |
| CAO | CAQ | CAK | 115.5° | 120.0° |
| CAO | CAQ | CAR | 115.0° | 120.0° |
| CAQ | CAO | H9 | 117.7° | 120.0° |
| CAQ | CAK | OAJ | 118.4° | 120.0° |
| CAK | CAQ | CAR | 129.4° | 120.0° |
| CAK | OAJ | CAA | 115.8° | 117.0° |
| CAQ | CAR | CAS | 106.5° | 109.5° |
| CAQ | CAR | H10 | 110.2° | 109.4° |
| CAQ | CAR | H11 | 110.2° | 109.5° |
| CBI | NBH | CBG | 118.9° | 122.0° |
| NBH | CBI | CBD | 120.2° | 121.0° |
| NBH | CBI | H16 | 119.9° | 119.5° |
| NBH | CBG | NBC | 112.2° | 119.6° |
| NBH | CBG | CBF | 120.4° | 120.8° |
| CAR | CAS | CAT | 117.1° | 109.5° |
| CAS | CAR | H10 | 110.2° | 109.5° |
| CAS | CAR | H11 | 110.2° | 109.5° |
| CAR | CAS | H12 | 107.5° | 109.5° |
| CAR | CAS | H13 | 107.6° | 109.5° |
| CAS | CAT | NBC | 111.4° | 120.0° |
| CAS | CAT | OAP | 121.4° | 120.0° |
| CAT | CAS | H12 | 107.5° | 109.5° |
| CAT | CAS | H13 | 107.5° | 109.4° |
| OAJ | CAA | H1 | 109.5° | 109.4° |
| OAJ | CAA | H2 | 109.5° | 109.5° |
| OAJ | CAA | H3 | 109.5° | 109.5° |
| CBG | NBC | CAT | 126.9° | 120.0° |
| NBC | CBG | CBF | 127.3° | 119.6° |
| CBG | NBC | H14 | 116.5° | 120.0° |
| NBC | CAT | OAP | 126.5° | 120.0° |
| CAT | NBC | H14 | 116.5° | 120.0° |
| CBI | CBD | CBE | 122.6° | 119.2° |
| CBD | CBI | H16 | 119.9° | 119.5° |
| CBI | CBD | H17 | 118.7° | 120.4° |
| CBG | CBF | CBE | 122.1° | 118.9° |
| CBG | CBF | H15 | 119.0° | 120.5° |
| CBD | CBE | CBF | 115.5° | 118.1° |
| CBD | CBE | CBB | 121.6° | 121.0° |
| CBE | CBD | H17 | 118.7° | 120.4° |
| CBF | CBE | CBB | 122.4° | 120.9° |
| CBE | CBF | H15 | 119.0° | 120.6° |
| CBE | CBB | CAX | 131.9° | 126.8° |
| CBE | CBB | NBA | 121.8° | 126.9° |
| FAD | CAG | CAF | 121.6° | 119.9° |
| FAD | CAG | CAH | 120.5° | 119.9° |
| CAG | CAF | CAE | 119.8° | 120.1° |
| CAF | CAG | CAH | 117.8° | 120.2° |
| CAG | CAF | H24 | 120.1° | 119.9° |
| CAF | CAE | CAW | 122.9° | 119.9° |
| CAF | CAE | H23 | 118.6° | 120.0° |
| CAE | CAF | H24 | 120.1° | 120.0° |
| CAG | CAH | CAI | 123.2° | 120.1° |
| CAG | CAH | H25 | 118.4° | 119.9° |
| CAE | CAW | CAI | 116.5° | 119.8° |
| CAE | CAW | CAX | 124.3° | 120.1° |
| CAW | CAE | H23 | 118.6° | 120.1° |
| CAX | CBB | NBA | 106.1° | 106.3° |
| CBB | CAX | CAW | 133.0° | 126.2° |
| CBB | CAX | NAY | 106.9° | 107.7° |
| CBB | NBA | CAZ | 109.2° | 107.1° |
| CBB | NBA | H18 | 125.4° | 126.4° |
| CAH | CAI | CAW | 119.7° | 119.9° |
| CAI | CAH | H25 | 118.4° | 120.0° |
| CAH | CAI | H26 | 120.1° | 120.0° |
| CAI | CAW | CAX | 119.1° | 120.1° |
| CAW | CAI | H26 | 120.1° | 120.1° |
| CAW | CAX | NAY | 120.2° | 126.1° |
| CAX | NAY | CAZ | 109.1° | 109.6° |
| NBA | CAZ | NAY | 108.7° | 109.2° |
| NBA | CAZ | SAV | 122.8° | 125.4° |
| CAZ | NBA | H18 | 125.4° | 126.4° |
| NAY | CAZ | SAV | 128.5° | 125.4° |
| CAZ | SAV | CAU | 103.4° | 100.0° |
| SAV | CAU | H19 | 109.5° | 109.5° |
| SAV | CAU | H20 | 109.5° | 109.4° |
| SAV | CAU | H21 | 109.5° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H6 | CAB | H7 | 109.5° | 109.4° |
| H6 | CAB | H8 | 109.5° | 109.5° |
| H7 | CAB | H8 | 109.5° | 109.5° |
| H10 | CAR | H11 | 109.5° | 109.5° |
| H12 | CAS | H13 | 109.5° | 109.4° |
| H19 | CAU | H20 | 109.4° | 109.5° |
| H19 | CAU | H21 | 109.5° | 109.5° |
| H20 | CAU | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | OAC | CAN | CAM | 151.0° | 0.0° |
| CAB | OAC | CAN | CAO | 29.8° | 180.0° |
| OAC | CAB | H6 | H7 | 120.0° | 120.0° |
| OAC | CAB | H6 | H8 | 120.0° | 120.0° |
| OAC | CAB | H7 | H8 | 120.0° | 120.0° |
| OAC | CAN | CAM | CAO | 179.1° | 180.0° |
| OAC | CAN | CAM | CAL | 179.5° | 180.0° |
| OAC | CAN | CAO | CAQ | 179.9° | 180.0° |
| OAC | CAN | CAM | H5 | 0.6° | 0.0° |
| CAN | OAC | CAB | H6 | 180.0° | 60.0° |
| CAN | OAC | CAB | H7 | 60.0° | 60.0° |
| CAN | OAC | CAB | H8 | 60.0° | 180.0° |
| OAC | CAN | CAO | H9 | 0.1° | 0.0° |
| CAN | CAM | CAL | H5 | 180.0° | 180.0° |
| CAN | CAM | CAL | CAK | 1.1° | 0.0° |
| CAM | CAN | CAO | CAQ | 0.7° | 0.0° |
| CAN | CAM | CAL | H4 | 178.9° | 180.0° |
| CAM | CAN | CAO | H9 | 179.3° | 180.0° |
| CAL | CAM | CAN | CAO | 0.4° | 0.0° |
| CAM | CAL | CAK | H4 | 180.0° | 180.0° |
| CAM | CAL | CAK | CAQ | 2.3° | 0.0° |
| CAM | CAL | CAK | OAJ | 178.6° | 179.7° |
| CAN | CAO | CAQ | H9 | 180.0° | 180.0° |
| CAN | CAO | CAQ | CAK | 0.5° | 0.0° |
| CAN | CAO | CAQ | CAR | 178.5° | 179.7° |
| CAO | CAN | CAM | H5 | 179.7° | 180.0° |
| CAL | CAK | CAQ | CAO | 1.9° | 0.0° |
| CAL | CAK | CAQ | OAJ | 179.1° | 179.7° |
| CAL | CAK | CAQ | CAR | 179.7° | 179.7° |
| CAL | CAK | OAJ | CAA | 109.1° | 0.3° |
| CAK | CAL | CAM | H5 | 178.9° | 180.0° |
| CAO | CAQ | CAK | CAR | 177.8° | 179.7° |
| CAO | CAQ | CAK | OAJ | 179.0° | 179.7° |
| CAO | CAQ | CAR | CAS | 49.9° | 95.3° |
| CAO | CAQ | CAR | H10 | 69.7° | 24.7° |
| CAO | CAQ | CAR | H11 | 169.4° | 144.7° |
| CAK | CAQ | CAR | CAS | 127.9° | 85.0° |
| CAQ | CAK | OAJ | CAA | 71.8° | 180.0° |
| CAQ | CAK | CAL | H4 | 177.7° | 180.0° |
| CAK | CAQ | CAO | H9 | 179.5° | 180.0° |
| CAK | CAQ | CAR | H10 | 112.6° | 155.0° |
| CAK | CAQ | CAR | H11 | 8.4° | 35.0° |
| OAJ | CAK | CAQ | CAR | 1.2° | 0.0° |
| CAK | OAJ | CAA | H1 | 180.0° | 60.0° |
| CAK | OAJ | CAA | H2 | 60.0° | 60.0° |
| CAK | OAJ | CAA | H3 | 60.0° | 180.0° |
| OAJ | CAK | CAL | H4 | 1.4° | 0.3° |
| CAQ | CAR | CAS | H10 | 119.5° | 119.9° |
| CAQ | CAR | CAS | H11 | 119.5° | 120.0° |
| CAQ | CAR | CAS | CAT | 166.1° | 180.0° |
| CAR | CAQ | CAO | H9 | 1.5° | 0.3° |
| CAQ | CAR | H10 | H11 | 121.4° | 120.0° |
| CAQ | CAR | CAS | H12 | 45.0° | 60.0° |
| CAQ | CAR | CAS | H13 | 72.8° | 60.0° |
| CBI | NBH | CBG | NBC | 178.9° | 180.0° |
| NBH | CBI | CBD | H16 | 180.0° | 180.0° |
| CBI | NBH | CBG | CBF | 3.3° | 0.2° |
| NBH | CBI | CBD | CBE | 2.1° | 0.2° |
| NBH | CBI | CBD | H17 | 177.9° | 180.0° |
| NBH | CBG | NBC | CBF | 177.7° | 179.7° |
| NBH | CBG | NBC | CAT | 176.3° | 4.8° |
| CBG | NBH | CBI | CBD | 1.7° | 0.0° |
| NBH | CBG | CBF | CBE | 5.4° | 0.3° |
| NBH | CBG | NBC | H14 | 3.7° | 175.2° |
| NBH | CBG | CBF | H15 | 174.6° | 179.8° |
| CBG | NBH | CBI | H16 | 178.3° | 180.0° |
| CAR | CAS | CAT | H12 | 121.1° | 120.1° |
| CAR | CAS | CAT | H13 | 121.1° | 120.0° |
| CAR | CAS | CAT | NBC | 158.7° | 180.0° |
| CAR | CAS | CAT | OAP | 30.2° | 0.0° |
| CAS | CAR | H10 | H11 | 121.4° | 120.1° |
| CAR | CAS | H12 | H13 | 116.6° | 120.1° |
| CAS | CAT | NBC | CBG | 179.1° | 175.0° |
| CAS | CAT | NBC | OAP | 170.5° | 180.0° |
| CAT | CAS | CAR | H10 | 74.4° | 60.0° |
| CAT | CAS | CAR | H11 | 46.6° | 60.0° |
| CAT | CAS | H12 | H13 | 116.5° | 119.9° |
| CAS | CAT | NBC | H14 | 0.9° | 5.1° |
| OAJ | CAA | H1 | H2 | 120.0° | 120.0° |
| OAJ | CAA | H1 | H3 | 120.0° | 120.0° |
| OAJ | CAA | H2 | H3 | 120.0° | 120.0° |
| CBG | NBC | CAT | H14 | 180.0° | 180.0° |
| CBG | NBC | CAT | OAP | 10.4° | 5.1° |
| NBC | CBG | CBF | CBE | 177.1° | 180.0° |
| NBC | CBG | CBF | H15 | 2.9° | 0.0° |
| CAT | NBC | CBG | CBF | 1.4° | 174.9° |
| NBC | CAT | CAS | H12 | 37.6° | 59.9° |
| NBC | CAT | CAS | H13 | 80.2° | 60.0° |
| CBI | CBD | CBE | H17 | 180.0° | 179.8° |
| CBI | CBD | CBE | CBF | 3.8° | 0.2° |
| CBI | CBD | CBE | CBB | 176.4° | 179.7° |
| CBG | CBF | CBE | CBD | 5.4° | 0.1° |
| CBG | CBF | CBE | H15 | 180.0° | 180.0° |
| CBG | CBF | CBE | CBB | 177.9° | 180.0° |
| CBF | CBG | NBC | H14 | 178.6° | 5.1° |
| OAP | CAT | CAS | H12 | 151.3° | 120.0° |
| OAP | CAT | CAS | H13 | 90.9° | 120.1° |
| OAP | CAT | NBC | H14 | 169.6° | 174.9° |
| CBD | CBE | CBF | CBB | 172.5° | 179.9° |
| CBD | CBE | CBB | CAX | 22.4° | 44.9° |
| CBD | CBE | CBB | NBA | 151.6° | 135.3° |
| CBD | CBE | CBF | H15 | 174.6° | 180.0° |
| CBE | CBD | CBI | H16 | 177.9° | 179.8° |
| CBF | CBE | CBB | CAX | 165.5° | 135.0° |
| CBF | CBE | CBB | NBA | 20.4° | 44.8° |
| CBF | CBE | CBD | H17 | 176.2° | 180.0° |
| CBE | CBB | CAX | NBA | 174.8° | 179.8° |
| CBE | CBB | CAX | CAW | 7.2° | 0.0° |
| CBE | CBB | CAX | NAY | 175.0° | 179.8° |
| CBE | CBB | NBA | CAZ | 176.1° | 180.0° |
| CBB | CBE | CBF | H15 | 2.1° | 0.0° |
| CBB | CBE | CBD | H17 | 3.6° | 0.0° |
| CBE | CBB | NBA | H18 | 3.9° | 0.0° |
| FAD | CAG | CAF | CAH | 178.4° | 180.0° |
| FAD | CAG | CAF | CAE | 178.2° | 180.0° |
| FAD | CAG | CAH | CAI | 178.8° | 180.0° |
| FAD | CAG | CAF | H24 | 1.8° | 0.0° |
| FAD | CAG | CAH | H25 | 1.2° | 0.0° |
| CAG | CAF | CAE | H24 | 180.0° | 180.0° |
| CAG | CAF | CAE | CAW | 1.3° | 0.0° |
| CAF | CAG | CAH | CAI | 0.4° | 0.0° |
| CAG | CAF | CAE | H23 | 178.7° | 179.9° |
| CAF | CAG | CAH | H25 | 179.6° | 180.0° |
| CAE | CAF | CAG | CAH | 0.2° | 0.0° |
| CAF | CAE | CAW | H23 | 180.0° | 179.9° |
| CAF | CAE | CAW | CAI | 1.6° | 0.0° |
| CAF | CAE | CAW | CAX | 178.6° | 179.7° |
| CAG | CAH | CAI | H25 | 180.0° | 180.0° |
| CAG | CAH | CAI | CAW | 0.0° | 0.0° |
| CAH | CAG | CAF | H24 | 179.8° | 180.0° |
| CAG | CAH | CAI | H26 | 180.0° | 179.7° |
| CAE | CAW | CAX | CBB | 50.2° | 34.7° |
| CAE | CAW | CAI | CAH | 1.0° | 0.0° |
| CAE | CAW | CAI | CAX | 179.8° | 179.7° |
| CAE | CAW | CAX | NAY | 127.3° | 145.5° |
| CAW | CAE | CAF | H24 | 178.7° | 180.0° |
| CAE | CAW | CAI | H26 | 179.0° | 179.7° |
| CBB | CAX | CAW | CAI | 129.6° | 145.0° |
| CBB | CAX | CAW | NAY | 177.5° | 179.8° |
| CAX | CBB | NBA | CAZ | 0.7° | 0.2° |
| CBB | CAX | NAY | CAZ | 0.2° | 0.4° |
| CAX | CBB | NBA | H18 | 179.3° | 179.8° |
| NBA | CBB | CAX | CAW | 178.0° | 179.8° |
| NBA | CBB | CAX | NAY | 0.3° | 0.4° |
| CBB | NBA | CAZ | H18 | 180.0° | 180.0° |
| CBB | NBA | CAZ | NAY | 0.8° | 0.0° |
| CBB | NBA | CAZ | SAV | 179.5° | 179.9° |
| CAH | CAI | CAW | H26 | 180.0° | 179.8° |
| CAH | CAI | CAW | CAX | 179.2° | 179.8° |
| CAI | CAW | CAX | NAY | 52.9° | 34.8° |
| CAI | CAW | CAE | H23 | 178.4° | 179.9° |
| CAW | CAI | CAH | H25 | 180.0° | 180.0° |
| CAW | CAX | NAY | CAZ | 177.9° | 179.8° |
| CAX | CAW | CAE | H23 | 1.4° | 0.3° |
| CAX | CAW | CAI | H26 | 0.8° | 0.0° |
| CAX | NAY | CAZ | NBA | 0.6° | 0.2° |
| CAX | NAY | CAZ | SAV | 179.7° | 179.7° |
| NBA | CAZ | NAY | SAV | 179.6° | 179.9° |
| NBA | CAZ | SAV | CAU | 174.6° | 180.0° |
| NAY | CAZ | SAV | CAU | 5.0° | 0.1° |
| NAY | CAZ | NBA | H18 | 179.2° | 180.0° |
| SAV | CAZ | NBA | H18 | 0.5° | 0.1° |
| CAZ | SAV | CAU | H19 | 180.0° | 60.0° |
| CAZ | SAV | CAU | H20 | 60.0° | 60.0° |
| CAZ | SAV | CAU | H21 | 60.0° | 180.0° |
| SAV | CAU | H19 | H20 | 120.0° | 120.0° |
| SAV | CAU | H19 | H21 | 120.0° | 120.0° |
| SAV | CAU | H20 | H21 | 120.0° | 119.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAL | CAM | H5 | 1.1° | 0.0° |
| H6 | CAB | H7 | H8 | 120.0° | 120.0° |
| H10 | CAR | CAS | H12 | 164.5° | 180.0° |
| H10 | CAR | CAS | H13 | 46.7° | 59.9° |
| H11 | CAR | CAS | H12 | 74.5° | 60.0° |
| H11 | CAR | CAS | H13 | 167.7° | 180.0° |
| H16 | CBI | CBD | H17 | 2.1° | 0.0° |
| H19 | CAU | H20 | H21 | 120.0° | 120.1° |
| H23 | CAE | CAF | H24 | 1.3° | 0.1° |
| H25 | CAH | CAI | H26 | 0.0° | 0.2° |
