1IB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAV | NAE | sing | 1.46Å | 1.46Å | |
| CAV | CAW | sing | 1.53Å | 1.51Å | |
| NAE | CAK | sing | 1.35Å | 1.36Å | |
| CAH | CAG | sing | 1.54Å | 1.53Å | |
| CAH | CAF | sing | 1.54Å | 1.56Å | |
| CAK | OAC | doub | 1.21Å | 1.24Å | |
| CAK | CAG | sing | 1.51Å | 1.54Å | |
| CAG | CAI | sing | 1.54Å | 1.55Å | |
| CAM | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAJ | sing | 1.38Å | 1.38Å | Aromatic |
| CAU | CAS | sing | 1.38Å | 1.38Å | Aromatic |
| CAF | FAA | sing | 1.40Å | 1.44Å | |
| CAF | CAJ | sing | 1.51Å | 1.40Å | |
| CAF | CAI | sing | 1.54Å | 1.53Å | |
| CAJ | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.55Å | 1.52Å | |
| CAQ | CAN | sing | 1.54Å | 1.49Å | |
| NAD | CAN | sing | 1.48Å | 1.47Å | |
| NAD | CAP | sing | 1.47Å | 1.49Å | |
| NAD | CAO | sing | 1.49Å | 1.47Å | |
| CAS | CAP | sing | 1.51Å | 1.40Å | |
| CAS | CAT | doub | 1.38Å | 1.38Å | Aromatic |
| CAR | CAO | sing | 1.55Å | 1.53Å | |
| CAL | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | FAB | sing | 1.35Å | 1.24Å | |
| CAN | H1 | sing | 1.09Å | 1.10Å | |
| CAN | H2 | sing | 1.09Å | 1.10Å | |
| CAQ | H3 | sing | 1.09Å | 1.10Å | |
| CAQ | H4 | sing | 1.09Å | 1.10Å | |
| CAR | H5 | sing | 1.09Å | 1.10Å | |
| CAR | H6 | sing | 1.09Å | 1.10Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| CAO | H8 | sing | 1.09Å | 1.10Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å | |
| CAU | H13 | sing | 1.08Å | 1.08Å | |
| CAM | H14 | sing | 1.08Å | 1.08Å | |
| CAI | H15 | sing | 1.09Å | 1.10Å | |
| CAI | H16 | sing | 1.09Å | 1.10Å | |
| CAH | H17 | sing | 1.09Å | 1.10Å | |
| CAH | H18 | sing | 1.09Å | 1.10Å | |
| CAG | H19 | sing | 1.09Å | 1.10Å | |
| NAE | H20 | sing | 0.97Å | 1.00Å | |
| CAV | H21 | sing | 1.09Å | 1.10Å | |
| CAV | H22 | sing | 1.09Å | 1.10Å | |
| CAW | H23 | sing | 1.09Å | 1.10Å | |
| CAW | H24 | sing | 1.09Å | 1.10Å | |
| CAW | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAE | CAV | CAW | 105.3° | 109.5° |
| CAV | NAE | CAK | 122.8° | 120.0° |
| CAV | NAE | H20 | 118.6° | 120.0° |
| NAE | CAV | H21 | 110.5° | 109.5° |
| NAE | CAV | H22 | 110.5° | 109.5° |
| CAW | CAV | H21 | 110.5° | 109.5° |
| CAW | CAV | H22 | 110.5° | 109.4° |
| CAV | CAW | H23 | 109.5° | 109.5° |
| CAV | CAW | H24 | 109.5° | 109.5° |
| CAV | CAW | H25 | 109.5° | 109.5° |
| NAE | CAK | OAC | 124.6° | 120.0° |
| NAE | CAK | CAG | 113.9° | 120.0° |
| CAK | NAE | H20 | 118.6° | 120.0° |
| CAG | CAH | CAF | 85.8° | 87.0° |
| CAH | CAG | CAK | 114.5° | 113.6° |
| CAH | CAG | CAI | 87.3° | 87.1° |
| CAG | CAH | H17 | 115.0° | 113.6° |
| CAG | CAH | H18 | 115.0° | 113.6° |
| CAH | CAG | H19 | 113.1° | 113.6° |
| CAH | CAF | FAA | 120.2° | 113.6° |
| CAH | CAF | CAJ | 116.7° | 113.6° |
| CAH | CAF | CAI | 87.1° | 87.2° |
| CAF | CAH | H17 | 115.0° | 113.6° |
| CAF | CAH | H18 | 115.0° | 113.6° |
| OAC | CAK | CAG | 121.5° | 120.0° |
| CAK | CAG | CAI | 113.8° | 113.6° |
| CAK | CAG | H19 | 112.9° | 112.9° |
| CAG | CAI | CAF | 85.8° | 87.1° |
| CAG | CAI | H15 | 115.0° | 113.6° |
| CAG | CAI | H16 | 115.0° | 113.7° |
| CAI | CAG | H19 | 112.8° | 113.6° |
| CAU | CAM | CAJ | 120.6° | 120.1° |
| CAM | CAU | CAS | 121.6° | 120.0° |
| CAM | CAU | H13 | 119.2° | 120.0° |
| CAU | CAM | H14 | 119.7° | 119.9° |
| CAM | CAJ | CAF | 120.7° | 120.0° |
| CAM | CAJ | CAL | 117.8° | 120.0° |
| CAJ | CAM | H14 | 119.7° | 119.9° |
| CAU | CAS | CAP | 120.3° | 120.0° |
| CAU | CAS | CAT | 118.1° | 120.0° |
| CAS | CAU | H13 | 119.2° | 120.0° |
| FAA | CAF | CAJ | 106.1° | 112.8° |
| FAA | CAF | CAI | 108.0° | 113.6° |
| CAJ | CAF | CAI | 118.1° | 113.6° |
| CAF | CAJ | CAL | 121.3° | 119.9° |
| CAF | CAI | H15 | 115.0° | 113.6° |
| CAF | CAI | H16 | 115.0° | 113.7° |
| CAJ | CAL | CAT | 121.3° | 119.9° |
| CAJ | CAL | H12 | 119.3° | 120.0° |
| CAR | CAQ | CAN | 103.0° | 105.1° |
| CAQ | CAR | CAO | 107.3° | 102.9° |
| CAR | CAQ | H3 | 111.1° | 110.3° |
| CAR | CAQ | H4 | 111.1° | 110.3° |
| CAQ | CAR | H5 | 110.0° | 110.7° |
| CAQ | CAR | H6 | 110.0° | 110.7° |
| CAQ | CAN | NAD | 102.2° | 107.3° |
| CAQ | CAN | H1 | 111.2° | 109.9° |
| CAQ | CAN | H2 | 111.2° | 109.9° |
| CAN | CAQ | H3 | 111.1° | 110.3° |
| CAN | CAQ | H4 | 111.1° | 110.3° |
| CAN | NAD | CAP | 107.8° | 111.0° |
| CAN | NAD | CAO | 104.7° | 105.7° |
| NAD | CAN | H1 | 111.3° | 109.9° |
| NAD | CAN | H2 | 111.2° | 109.9° |
| CAP | NAD | CAO | 116.0° | 111.2° |
| NAD | CAP | CAS | 111.5° | 109.5° |
| NAD | CAP | H10 | 108.9° | 109.4° |
| NAD | CAP | H11 | 109.0° | 109.5° |
| NAD | CAO | CAR | 100.7° | 103.4° |
| NAD | CAO | H7 | 111.6° | 110.5° |
| NAD | CAO | H8 | 111.6° | 110.9° |
| CAP | CAS | CAT | 121.6° | 120.0° |
| CAS | CAP | H10 | 109.0° | 109.5° |
| CAS | CAP | H11 | 108.9° | 109.5° |
| CAS | CAT | CAL | 120.5° | 120.0° |
| CAS | CAT | FAB | 119.3° | 120.1° |
| CAO | CAR | H5 | 110.0° | 110.7° |
| CAO | CAR | H6 | 110.0° | 110.7° |
| CAR | CAO | H7 | 111.6° | 110.7° |
| CAR | CAO | H8 | 111.6° | 110.7° |
| CAL | CAT | FAB | 120.2° | 120.0° |
| CAT | CAL | H12 | 119.3° | 120.0° |
| H1 | CAN | H2 | 109.5° | 109.9° |
| H3 | CAQ | H4 | 109.5° | 110.3° |
| H5 | CAR | H6 | 109.5° | 110.8° |
| H7 | CAO | H8 | 109.5° | 110.6° |
| H10 | CAP | H11 | 109.5° | 109.5° |
| H15 | CAI | H16 | 109.4° | 112.8° |
| H17 | CAH | H18 | 109.5° | 112.9° |
| H21 | CAV | H22 | 109.4° | 109.4° |
| H23 | CAW | H24 | 109.5° | 109.4° |
| H23 | CAW | H25 | 109.5° | 109.5° |
| H24 | CAW | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAE | CAV | CAW | H21 | 119.3° | 120.0° |
| NAE | CAV | CAW | H22 | 119.4° | 120.1° |
| CAV | NAE | CAK | H20 | 180.0° | 179.9° |
| CAV | NAE | CAK | OAC | 1.5° | 0.0° |
| CAV | NAE | CAK | CAG | 179.6° | 180.0° |
| NAE | CAV | H21 | H22 | 121.9° | 120.1° |
| NAE | CAV | CAW | H23 | 180.0° | 60.0° |
| NAE | CAV | CAW | H24 | 60.0° | 60.0° |
| NAE | CAV | CAW | H25 | 60.0° | 179.9° |
| CAW | CAV | NAE | CAK | 64.5° | 180.0° |
| CAW | CAV | NAE | H20 | 115.5° | 0.1° |
| CAW | CAV | H21 | H22 | 121.9° | 119.9° |
| CAV | CAW | H23 | H24 | 120.0° | 120.0° |
| CAV | CAW | H23 | H25 | 120.0° | 120.1° |
| CAV | CAW | H24 | H25 | 120.0° | 120.0° |
| NAE | CAK | CAG | CAH | 122.9° | 180.0° |
| NAE | CAK | OAC | CAG | 178.8° | 180.0° |
| NAE | CAK | CAG | CAI | 138.7° | 82.5° |
| NAE | CAK | CAG | H19 | 8.5° | 48.8° |
| CAK | NAE | CAV | H21 | 54.8° | 60.0° |
| CAK | NAE | CAV | H22 | 176.1° | 60.0° |
| CAG | CAH | CAF | H17 | 115.7° | 114.5° |
| CAG | CAH | CAF | H18 | 115.7° | 114.5° |
| CAH | CAG | CAK | OAC | 58.2° | 0.0° |
| CAH | CAG | CAK | CAI | 98.4° | 97.5° |
| CAH | CAG | CAK | H19 | 131.4° | 131.2° |
| CAH | CAG | CAI | H19 | 114.0° | 114.6° |
| CAG | CAH | CAF | FAA | 81.4° | 89.2° |
| CAG | CAH | CAF | CAJ | 148.0° | 140.0° |
| CAG | CAH | CAF | CAI | 27.9° | 25.4° |
| CAH | CAG | CAI | H15 | 87.8° | 140.0° |
| CAH | CAG | CAI | H16 | 143.6° | 89.1° |
| CAG | CAH | H17 | H18 | 131.3° | 131.3° |
| CAF | CAH | CAG | CAK | 142.5° | 140.0° |
| CAH | CAF | CAJ | CAM | 35.2° | 97.8° |
| CAH | CAF | FAA | CAJ | 135.1° | 131.2° |
| CAH | CAF | FAA | CAI | 97.4° | 97.6° |
| CAH | CAF | CAJ | CAI | 101.8° | 97.6° |
| CAH | CAF | CAJ | CAL | 149.7° | 82.5° |
| CAH | CAF | CAI | H15 | 88.3° | 140.0° |
| CAH | CAF | CAI | H16 | 143.1° | 89.1° |
| CAF | CAH | H17 | H18 | 131.3° | 131.3° |
| CAF | CAH | CAG | H19 | 86.2° | 89.1° |
| OAC | CAK | CAG | CAI | 40.2° | 97.5° |
| OAC | CAK | CAG | H19 | 170.4° | 131.3° |
| OAC | CAK | NAE | H20 | 178.5° | 179.9° |
| CAK | CAG | CAI | H19 | 130.3° | 130.9° |
| CAK | CAG | CAI | CAF | 143.6° | 140.0° |
| CAK | CAG | CAI | H15 | 27.9° | 105.5° |
| CAK | CAG | CAI | H16 | 100.6° | 25.4° |
| CAK | CAG | CAH | H17 | 101.8° | 25.5° |
| CAK | CAG | CAH | H18 | 26.8° | 105.5° |
| CAG | CAK | NAE | H20 | 0.4° | 0.1° |
| CAG | CAI | CAF | FAA | 93.5° | 89.1° |
| CAG | CAI | CAF | CAJ | 146.3° | 140.1° |
| CAG | CAI | CAF | H15 | 115.7° | 114.5° |
| CAG | CAI | CAF | H16 | 115.7° | 114.6° |
| CAG | CAI | H15 | H16 | 131.3° | 131.3° |
| CAI | CAG | CAH | H17 | 143.2° | 89.1° |
| CAI | CAG | CAH | H18 | 88.2° | 140.0° |
| CAU | CAM | CAJ | H14 | 180.0° | 179.9° |
| CAM | CAU | CAS | H13 | 180.0° | 179.9° |
| CAU | CAM | CAJ | CAF | 178.1° | 180.0° |
| CAU | CAM | CAJ | CAL | 2.8° | 0.2° |
| CAM | CAU | CAS | CAP | 179.8° | 180.0° |
| CAM | CAU | CAS | CAT | 0.7° | 0.3° |
| CAJ | CAM | CAU | CAS | 1.8° | 0.1° |
| CAM | CAJ | CAF | FAA | 101.7° | 131.0° |
| CAM | CAJ | CAF | CAL | 175.1° | 179.8° |
| CAM | CAJ | CAF | CAI | 137.0° | 0.2° |
| CAM | CAJ | CAL | CAT | 3.0° | 0.3° |
| CAM | CAJ | CAL | H12 | 176.9° | 179.8° |
| CAJ | CAM | CAU | H13 | 178.3° | 180.0° |
| CAU | CAS | CAP | NAD | 66.4° | 100.3° |
| CAU | CAS | CAP | CAT | 179.0° | 179.7° |
| CAU | CAS | CAT | CAL | 0.9° | 0.3° |
| CAU | CAS | CAT | FAB | 178.8° | 179.7° |
| CAU | CAS | CAP | H10 | 53.9° | 139.7° |
| CAU | CAS | CAP | H11 | 173.3° | 19.6° |
| CAS | CAU | CAM | H14 | 178.2° | 180.0° |
| FAA | CAF | CAJ | CAI | 121.2° | 131.2° |
| FAA | CAF | CAJ | CAL | 73.3° | 48.7° |
| FAA | CAF | CAI | H15 | 150.8° | 25.4° |
| FAA | CAF | CAI | H16 | 22.2° | 156.2° |
| FAA | CAF | CAH | H17 | 34.4° | 156.3° |
| FAA | CAF | CAH | H18 | 163.0° | 25.3° |
| CAF | CAJ | CAL | CAT | 178.3° | 180.0° |
| CAF | CAJ | CAL | H12 | 1.7° | 0.0° |
| CAF | CAJ | CAM | H14 | 1.9° | 0.1° |
| CAJ | CAF | CAI | H15 | 30.6° | 105.4° |
| CAJ | CAF | CAI | H16 | 98.0° | 25.4° |
| CAJ | CAF | CAH | H17 | 96.3° | 25.5° |
| CAJ | CAF | CAH | H18 | 32.3° | 105.5° |
| CAI | CAF | CAJ | CAL | 47.9° | 179.9° |
| CAF | CAI | H15 | H16 | 131.3° | 131.3° |
| CAI | CAF | CAH | H17 | 143.6° | 89.1° |
| CAI | CAF | CAH | H18 | 87.8° | 139.9° |
| CAF | CAI | CAG | H19 | 86.1° | 89.1° |
| CAJ | CAL | CAT | CAS | 2.1° | 0.0° |
| CAJ | CAL | CAT | H12 | 180.0° | 180.0° |
| CAJ | CAL | CAT | FAB | 177.6° | 180.0° |
| CAL | CAJ | CAM | H14 | 177.2° | 179.7° |
| CAR | CAQ | CAN | H3 | 119.0° | 118.9° |
| CAR | CAQ | CAN | H4 | 119.0° | 118.9° |
| CAR | CAQ | CAN | NAD | 34.0° | 1.1° |
| CAQ | CAR | CAO | NAD | 18.7° | 37.3° |
| CAQ | CAR | CAO | H5 | 119.6° | 118.4° |
| CAQ | CAR | CAO | H6 | 119.7° | 118.3° |
| CAR | CAQ | CAN | H1 | 152.9° | 120.6° |
| CAR | CAQ | CAN | H2 | 84.8° | 118.3° |
| CAR | CAQ | H3 | H4 | 123.0° | 122.2° |
| CAQ | CAR | H5 | H6 | 121.0° | 123.2° |
| CAQ | CAR | CAO | H7 | 137.3° | 81.0° |
| CAQ | CAR | CAO | H8 | 99.8° | 156.1° |
| CAQ | CAN | NAD | H1 | 118.8° | 119.5° |
| CAQ | CAN | NAD | H2 | 118.8° | 119.4° |
| CAQ | CAN | NAD | CAP | 172.5° | 145.7° |
| CAQ | CAN | NAD | CAO | 48.4° | 25.0° |
| CAN | CAQ | CAR | CAO | 9.3° | 22.0° |
| CAQ | CAN | H1 | H2 | 123.3° | 121.1° |
| CAN | CAQ | H3 | H4 | 123.0° | 122.1° |
| CAN | CAQ | CAR | H5 | 110.3° | 140.3° |
| CAN | CAQ | CAR | H6 | 129.0° | 96.4° |
| CAN | NAD | CAP | CAO | 117.0° | 117.4° |
| CAN | NAD | CAP | CAS | 176.8° | 170.0° |
| CAN | NAD | CAO | CAR | 40.9° | 38.9° |
| NAD | CAN | H1 | H2 | 123.4° | 121.1° |
| NAD | CAN | CAQ | H3 | 85.0° | 120.0° |
| NAD | CAN | CAQ | H4 | 153.0° | 117.8° |
| CAN | NAD | CAO | H7 | 159.5° | 79.5° |
| CAN | NAD | CAO | H8 | 77.7° | 157.5° |
| CAN | NAD | CAP | H10 | 56.4° | 50.0° |
| CAN | NAD | CAP | H11 | 63.0° | 70.0° |
| NAD | CAP | CAS | H10 | 120.3° | 119.9° |
| NAD | CAP | CAS | H11 | 120.3° | 120.0° |
| NAD | CAP | CAS | CAT | 112.6° | 80.0° |
| CAP | NAD | CAO | CAR | 159.6° | 159.5° |
| CAP | NAD | CAN | H1 | 68.6° | 94.8° |
| CAP | NAD | CAN | H2 | 53.7° | 26.3° |
| CAP | NAD | CAO | H7 | 81.9° | 41.1° |
| CAP | NAD | CAO | H8 | 41.0° | 81.9° |
| NAD | CAP | H10 | H11 | 119.1° | 120.0° |
| CAO | NAD | CAP | CAS | 66.3° | 72.6° |
| NAD | CAO | CAR | H7 | 118.5° | 118.3° |
| NAD | CAO | CAR | H8 | 118.6° | 118.8° |
| CAO | NAD | CAN | H1 | 167.3° | 144.5° |
| CAO | NAD | CAN | H2 | 70.4° | 94.4° |
| NAD | CAO | CAR | H5 | 138.4° | 155.6° |
| NAD | CAO | CAR | H6 | 100.9° | 81.1° |
| NAD | CAO | H7 | H8 | 124.1° | 123.1° |
| CAO | NAD | CAP | H10 | 173.4° | 167.4° |
| CAO | NAD | CAP | H11 | 54.0° | 47.3° |
| CAP | CAS | CAT | CAL | 179.9° | 180.0° |
| CAP | CAS | CAT | FAB | 0.2° | 0.0° |
| CAS | CAP | H10 | H11 | 119.1° | 120.0° |
| CAP | CAS | CAU | H13 | 0.2° | 0.1° |
| CAS | CAT | CAL | FAB | 179.8° | 180.0° |
| CAT | CAS | CAP | H10 | 127.1° | 39.9° |
| CAT | CAS | CAP | H11 | 7.7° | 160.0° |
| CAS | CAT | CAL | H12 | 177.9° | 179.9° |
| CAT | CAS | CAU | H13 | 179.3° | 179.7° |
| CAO | CAR | CAQ | H3 | 109.6° | 97.0° |
| CAO | CAR | CAQ | H4 | 128.3° | 140.9° |
| CAO | CAR | H5 | H6 | 121.0° | 123.3° |
| CAR | CAO | H7 | H8 | 124.1° | 123.0° |
| FAB | CAT | CAL | H12 | 2.4° | 0.1° |
| H1 | CAN | CAQ | H3 | 33.9° | 120.5° |
| H1 | CAN | CAQ | H4 | 88.2° | 1.7° |
| H2 | CAN | CAQ | H3 | 156.2° | 0.6° |
| H2 | CAN | CAQ | H4 | 34.2° | 122.7° |
| H3 | CAQ | CAR | H5 | 130.7° | 21.4° |
| H3 | CAQ | CAR | H6 | 10.1° | 144.6° |
| H4 | CAQ | CAR | H5 | 8.6° | 100.7° |
| H4 | CAQ | CAR | H6 | 112.0° | 22.5° |
| H5 | CAR | CAO | H7 | 103.1° | 37.4° |
| H5 | CAR | CAO | H8 | 19.8° | 85.6° |
| H6 | CAR | CAO | H7 | 17.6° | 160.7° |
| H6 | CAR | CAO | H8 | 140.5° | 37.7° |
| H13 | CAU | CAM | H14 | 1.7° | 0.1° |
| H15 | CAI | CAG | H19 | 158.2° | 25.4° |
| H16 | CAI | CAG | H19 | 29.6° | 156.3° |
| H17 | CAH | CAG | H19 | 29.5° | 156.4° |
| H18 | CAH | CAG | H19 | 158.1° | 25.4° |
| H20 | NAE | CAV | H21 | 125.2° | 120.1° |
| H20 | NAE | CAV | H22 | 3.9° | 119.9° |
| H21 | CAV | CAW | H23 | 60.7° | 180.0° |
| H21 | CAV | CAW | H24 | 179.4° | 60.0° |
| H21 | CAV | CAW | H25 | 59.3° | 59.9° |
| H22 | CAV | CAW | H23 | 60.6° | 60.1° |
| H22 | CAV | CAW | H24 | 59.4° | 179.9° |
| H22 | CAV | CAW | H25 | 179.4° | 60.0° |
| H23 | CAW | H24 | H25 | 120.0° | 120.0° |
