4IW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.41Å | |
| OAT | CAN | sing | 1.43Å | 1.43Å | |
| C1 | SE1 | sing | 1.96Å | 1.81Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O5 | sing | 1.43Å | 1.46Å | |
| SE1 | SE2 | sing | 2.36Å | 2.12Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| CAN | CAO | sing | 1.53Å | 1.56Å | |
| CAN | CAS | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| CAO | SE2 | sing | 1.96Å | 1.77Å | |
| CAO | OAP | sing | 1.43Å | 1.39Å | |
| C4 | O4 | sing | 1.43Å | 1.46Å | |
| CAS | CAR | sing | 1.53Å | 1.53Å | |
| CAS | OAU | sing | 1.43Å | 1.45Å | |
| CAR | CAQ | sing | 1.53Å | 1.59Å | |
| CAR | OAV | sing | 1.43Å | 1.44Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| CAQ | OAP | sing | 1.43Å | 1.46Å | |
| CAQ | CAW | sing | 1.53Å | 1.54Å | |
| CAW | OAX | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å | |
| CAO | H12 | sing | 1.09Å | 1.10Å | |
| CAQ | H13 | sing | 1.09Å | 1.10Å | |
| CAW | H14 | sing | 1.09Å | 1.10Å | |
| CAW | H15 | sing | 1.09Å | 1.10Å | |
| OAX | H16 | sing | 0.97Å | 0.95Å | |
| CAR | H17 | sing | 1.09Å | 1.10Å | |
| OAV | H18 | sing | 0.97Å | 0.95Å | |
| CAS | H19 | sing | 1.09Å | 1.10Å | |
| OAU | H20 | sing | 0.97Å | 0.95Å | |
| CAN | H21 | sing | 1.09Å | 1.10Å | |
| OAT | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C1 | 108.6° | 109.5° |
| O2 | C2 | C3 | 107.7° | 109.6° |
| O2 | C2 | H2 | 111.5° | 109.5° |
| C2 | O2 | H8 | 109.5° | 114.0° |
| OAT | CAN | CAO | 109.9° | 109.5° |
| OAT | CAN | CAS | 108.6° | 109.5° |
| OAT | CAN | H21 | 109.7° | 109.5° |
| CAN | OAT | H22 | 109.5° | 114.0° |
| SE1 | C1 | C2 | 112.8° | 109.5° |
| SE1 | C1 | O5 | 110.5° | 109.5° |
| C1 | SE1 | SE2 | 109.8° | 101.0° |
| SE1 | C1 | H1 | 106.4° | 109.5° |
| C2 | C1 | O5 | 107.2° | 109.4° |
| C1 | C2 | C3 | 109.1° | 109.2° |
| C2 | C1 | H1 | 109.6° | 109.5° |
| C1 | C2 | H2 | 109.9° | 109.5° |
| C1 | O5 | C5 | 115.1° | 114.1° |
| O5 | C1 | H1 | 110.5° | 109.5° |
| SE1 | SE2 | CAO | 102.7° | 101.0° |
| C2 | C3 | O3 | 109.4° | 109.6° |
| C2 | C3 | C4 | 112.0° | 109.0° |
| C3 | C2 | H2 | 110.0° | 109.6° |
| C2 | C3 | H3 | 108.0° | 109.6° |
| O3 | C3 | C4 | 110.7° | 109.5° |
| O3 | C3 | H3 | 108.7° | 109.6° |
| C3 | O3 | H9 | 109.5° | 114.0° |
| C3 | C4 | C5 | 109.1° | 109.1° |
| C3 | C4 | O4 | 111.4° | 109.5° |
| C4 | C3 | H3 | 108.0° | 109.6° |
| C3 | C4 | H4 | 108.3° | 109.5° |
| CAO | CAN | CAS | 112.4° | 109.2° |
| CAN | CAO | SE2 | 111.9° | 109.5° |
| CAN | CAO | OAP | 113.4° | 109.4° |
| CAN | CAO | H12 | 110.4° | 109.5° |
| CAO | CAN | H21 | 108.0° | 109.5° |
| CAN | CAS | CAR | 111.0° | 109.0° |
| CAN | CAS | OAU | 109.8° | 109.6° |
| CAN | CAS | H19 | 108.4° | 109.6° |
| CAS | CAN | H21 | 108.3° | 109.5° |
| O5 | C5 | C4 | 109.5° | 109.4° |
| O5 | C5 | C6 | 107.4° | 109.5° |
| O5 | C5 | H5 | 110.5° | 109.5° |
| C4 | C5 | C6 | 109.9° | 109.5° |
| C5 | C4 | O4 | 110.5° | 109.5° |
| C5 | C4 | H4 | 108.4° | 109.6° |
| C4 | C5 | H5 | 109.7° | 109.5° |
| C5 | C6 | O6 | 109.5° | 109.4° |
| C6 | C5 | H5 | 109.7° | 109.4° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.4° | 109.4° |
| SE2 | CAO | OAP | 100.0° | 109.5° |
| SE2 | CAO | H12 | 107.8° | 109.5° |
| CAO | OAP | CAQ | 112.5° | 114.1° |
| OAP | CAO | H12 | 112.9° | 109.5° |
| O4 | C4 | H4 | 109.1° | 109.6° |
| C4 | O4 | H10 | 109.5° | 113.9° |
| CAR | CAS | OAU | 110.0° | 109.5° |
| CAS | CAR | CAQ | 111.7° | 109.2° |
| CAS | CAR | OAV | 106.9° | 109.5° |
| CAS | CAR | H17 | 108.1° | 109.6° |
| CAR | CAS | H19 | 108.4° | 109.5° |
| OAU | CAS | H19 | 109.4° | 109.5° |
| CAS | OAU | H20 | 109.5° | 114.0° |
| CAQ | CAR | OAV | 113.0° | 109.5° |
| CAR | CAQ | OAP | 112.4° | 109.5° |
| CAR | CAQ | CAW | 114.0° | 109.5° |
| CAR | CAQ | H13 | 107.9° | 109.5° |
| CAQ | CAR | H17 | 107.6° | 109.5° |
| OAV | CAR | H17 | 109.4° | 109.6° |
| CAR | OAV | H18 | 109.5° | 114.0° |
| O6 | C6 | H6 | 109.5° | 109.5° |
| O6 | C6 | H7 | 109.5° | 109.5° |
| C6 | O6 | H11 | 109.5° | 114.0° |
| OAP | CAQ | CAW | 104.5° | 109.5° |
| OAP | CAQ | H13 | 109.5° | 109.5° |
| CAQ | CAW | OAX | 108.3° | 109.4° |
| CAW | CAQ | H13 | 108.5° | 109.5° |
| CAQ | CAW | H14 | 109.8° | 109.4° |
| CAQ | CAW | H15 | 109.8° | 109.5° |
| OAX | CAW | H14 | 109.8° | 109.5° |
| OAX | CAW | H15 | 109.7° | 109.5° |
| CAW | OAX | H16 | 109.5° | 114.0° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H14 | CAW | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | SE1 | 63.6° | 62.4° |
| O2 | C2 | C1 | C3 | 117.1° | 119.9° |
| O2 | C2 | C1 | H2 | 122.2° | 120.1° |
| O2 | C2 | C1 | O5 | 174.5° | 177.6° |
| O2 | C2 | C3 | H2 | 121.7° | 120.1° |
| O2 | C2 | C3 | O3 | 61.7° | 63.3° |
| O2 | C2 | C3 | C4 | 175.3° | 176.9° |
| O2 | C2 | C1 | H1 | 54.6° | 57.6° |
| O2 | C2 | C3 | H3 | 56.5° | 57.0° |
| OAT | CAN | CAO | CAS | 121.1° | 119.9° |
| OAT | CAN | CAO | H21 | 119.6° | 120.1° |
| OAT | CAN | CAS | H21 | 119.0° | 120.1° |
| OAT | CAN | CAO | SE2 | 112.1° | 62.5° |
| OAT | CAN | CAO | OAP | 135.7° | 177.5° |
| OAT | CAN | CAS | CAR | 80.7° | 176.9° |
| OAT | CAN | CAS | OAU | 157.6° | 63.2° |
| OAT | CAN | CAO | H12 | 7.9° | 57.6° |
| OAT | CAN | CAS | H19 | 38.2° | 57.0° |
| SE1 | C1 | C2 | O5 | 121.8° | 120.0° |
| SE1 | C1 | C2 | H1 | 118.3° | 120.0° |
| SE1 | C1 | O5 | H1 | 117.4° | 120.0° |
| SE1 | C1 | C2 | C3 | 179.2° | 177.6° |
| SE1 | C1 | O5 | C5 | 175.1° | 178.9° |
| C1 | SE1 | SE2 | CAO | 93.0° | 180.0° |
| SE1 | C1 | C2 | H2 | 58.6° | 57.6° |
| C2 | C1 | O5 | H1 | 119.3° | 120.0° |
| C2 | C1 | SE1 | SE2 | 44.6° | 180.0° |
| C1 | C2 | C3 | H2 | 120.6° | 120.0° |
| C1 | C2 | C3 | O3 | 179.4° | 176.9° |
| C1 | C2 | C3 | C4 | 57.6° | 57.0° |
| C2 | C1 | O5 | C5 | 61.6° | 61.1° |
| C1 | C2 | C3 | H3 | 61.2° | 62.9° |
| C1 | C2 | O2 | H8 | 180.0° | 60.0° |
| O5 | C1 | SE1 | SE2 | 75.4° | 60.0° |
| O5 | C1 | C2 | C3 | 57.4° | 57.6° |
| C1 | O5 | C5 | C4 | 60.7° | 61.2° |
| C1 | O5 | C5 | C6 | 180.0° | 178.9° |
| O5 | C1 | C2 | H2 | 63.2° | 62.4° |
| C1 | O5 | C5 | H5 | 60.3° | 58.8° |
| SE1 | SE2 | CAO | CAN | 92.9° | 180.0° |
| SE1 | SE2 | CAO | OAP | 146.7° | 60.0° |
| SE2 | SE1 | C1 | H1 | 164.7° | 60.0° |
| SE1 | SE2 | CAO | H12 | 28.6° | 60.0° |
| C2 | C3 | O3 | C4 | 123.9° | 119.5° |
| C2 | C3 | O3 | H3 | 117.7° | 120.2° |
| C2 | C3 | C4 | H3 | 118.8° | 119.9° |
| C2 | C3 | C4 | C5 | 55.4° | 57.0° |
| C2 | C3 | C4 | O4 | 66.9° | 62.9° |
| C3 | C2 | C1 | H1 | 62.5° | 62.3° |
| C2 | C3 | C4 | H4 | 173.2° | 176.9° |
| C3 | C2 | O2 | H8 | 62.0° | 179.7° |
| C2 | C3 | O3 | H9 | 180.0° | 60.0° |
| O3 | C3 | C4 | H3 | 118.9° | 120.2° |
| O3 | C3 | C4 | C5 | 177.7° | 176.8° |
| O3 | C3 | C4 | O4 | 55.5° | 57.0° |
| O3 | C3 | C2 | H2 | 60.1° | 56.9° |
| O3 | C3 | C4 | H4 | 64.5° | 63.2° |
| C3 | C4 | C5 | O5 | 54.3° | 57.6° |
| C3 | C4 | C5 | O4 | 122.8° | 119.9° |
| C3 | C4 | C5 | H4 | 117.8° | 119.9° |
| C3 | C4 | C5 | C6 | 172.1° | 177.6° |
| C3 | C4 | O4 | H4 | 119.5° | 120.2° |
| C4 | C3 | C2 | H2 | 63.0° | 62.9° |
| C3 | C4 | C5 | H5 | 67.2° | 62.4° |
| C4 | C3 | O3 | H9 | 56.1° | 179.5° |
| C3 | C4 | O4 | H10 | 180.0° | 60.0° |
| CAO | CAN | CAS | H21 | 119.2° | 119.9° |
| CAN | CAO | SE2 | OAP | 120.4° | 119.9° |
| CAN | CAO | SE2 | H12 | 121.5° | 120.0° |
| CAN | CAO | OAP | H12 | 126.5° | 120.0° |
| CAO | CAN | CAS | CAR | 41.1° | 57.0° |
| CAO | CAN | CAS | OAU | 80.7° | 176.9° |
| CAN | CAO | OAP | CAQ | 62.7° | 61.1° |
| CAO | CAN | CAS | H19 | 159.9° | 62.9° |
| CAO | CAN | OAT | H22 | 180.0° | 59.9° |
| CAS | CAN | CAO | SE2 | 126.8° | 177.6° |
| CAS | CAN | CAO | OAP | 14.6° | 57.6° |
| CAN | CAS | CAR | OAU | 121.6° | 119.9° |
| CAN | CAS | CAR | H19 | 118.9° | 119.9° |
| CAN | CAS | OAU | H19 | 118.8° | 120.3° |
| CAN | CAS | CAR | CAQ | 51.4° | 56.9° |
| CAN | CAS | CAR | OAV | 175.6° | 62.9° |
| CAS | CAN | CAO | H12 | 113.2° | 62.4° |
| CAN | CAS | CAR | H17 | 66.7° | 176.9° |
| CAN | CAS | OAU | H20 | 180.0° | 60.4° |
| CAS | CAN | OAT | H22 | 56.7° | 179.7° |
| O5 | C5 | C4 | C6 | 117.8° | 120.0° |
| O5 | C5 | C4 | H5 | 121.5° | 120.0° |
| O5 | C5 | C6 | H5 | 120.2° | 120.0° |
| O5 | C5 | C4 | O4 | 68.5° | 62.3° |
| O5 | C5 | C6 | O6 | 71.1° | 65.0° |
| C5 | O5 | C1 | H1 | 57.7° | 58.8° |
| O5 | C5 | C4 | H4 | 172.0° | 177.5° |
| O5 | C5 | C6 | H6 | 168.9° | 175.0° |
| O5 | C5 | C6 | H7 | 48.9° | 55.0° |
| C4 | C5 | C6 | H5 | 120.7° | 120.0° |
| C5 | C4 | O4 | H4 | 119.0° | 120.2° |
| C4 | C5 | C6 | O6 | 169.8° | 175.0° |
| C5 | C4 | C3 | H3 | 63.4° | 62.9° |
| C4 | C5 | C6 | H6 | 49.8° | 55.0° |
| C4 | C5 | C6 | H7 | 70.1° | 65.0° |
| C5 | C4 | O4 | H10 | 58.5° | 179.7° |
| C6 | C5 | C4 | O4 | 49.3° | 57.7° |
| C5 | C6 | O6 | H6 | 120.0° | 120.0° |
| C5 | C6 | O6 | H7 | 120.0° | 119.9° |
| C6 | C5 | C4 | H4 | 70.2° | 62.4° |
| C5 | C6 | H6 | H7 | 119.9° | 119.9° |
| C5 | C6 | O6 | H11 | 180.0° | 179.9° |
| SE2 | CAO | OAP | H12 | 114.3° | 120.0° |
| SE2 | CAO | OAP | CAQ | 178.0° | 178.9° |
| SE2 | CAO | CAN | H21 | 7.5° | 57.6° |
| CAO | OAP | CAQ | CAR | 50.2° | 61.1° |
| CAO | OAP | CAQ | CAW | 174.4° | 178.9° |
| CAO | OAP | CAQ | H13 | 69.6° | 58.8° |
| OAP | CAO | CAN | H21 | 104.7° | 62.4° |
| O4 | C4 | C3 | H3 | 174.3° | 177.2° |
| O4 | C4 | C5 | H5 | 170.0° | 177.7° |
| CAR | CAS | OAU | H19 | 118.9° | 120.2° |
| CAS | CAR | CAQ | OAV | 120.7° | 119.9° |
| CAS | CAR | CAQ | H17 | 118.5° | 120.0° |
| CAS | CAR | OAV | H17 | 116.9° | 120.2° |
| CAS | CAR | CAQ | OAP | 7.6° | 57.6° |
| CAS | CAR | CAQ | CAW | 111.1° | 177.6° |
| CAS | CAR | CAQ | H13 | 128.4° | 62.4° |
| CAS | CAR | OAV | H18 | 180.0° | 60.4° |
| CAR | CAS | OAU | H20 | 57.7° | 180.0° |
| CAR | CAS | CAN | H21 | 160.3° | 63.0° |
| OAU | CAS | CAR | CAQ | 70.2° | 176.8° |
| OAU | CAS | CAR | OAV | 54.0° | 57.0° |
| OAU | CAS | CAR | H17 | 171.7° | 63.2° |
| OAU | CAS | CAN | H21 | 38.5° | 56.9° |
| CAQ | CAR | OAV | H17 | 119.8° | 120.1° |
| CAR | CAQ | OAP | CAW | 124.1° | 120.0° |
| CAR | CAQ | OAP | H13 | 119.9° | 120.0° |
| CAR | CAQ | CAW | H13 | 120.2° | 120.0° |
| CAR | CAQ | CAW | OAX | 137.5° | 175.0° |
| CAR | CAQ | CAW | H14 | 102.7° | 55.0° |
| CAR | CAQ | CAW | H15 | 17.7° | 65.0° |
| CAQ | CAR | OAV | H18 | 56.7° | 180.0° |
| CAQ | CAR | CAS | H19 | 170.3° | 63.0° |
| OAV | CAR | CAQ | OAP | 128.2° | 62.3° |
| OAV | CAR | CAQ | CAW | 9.6° | 57.7° |
| OAV | CAR | CAQ | H13 | 111.0° | 177.7° |
| OAV | CAR | CAS | H19 | 65.5° | 177.1° |
| O6 | C6 | C5 | H5 | 49.1° | 55.1° |
| O6 | C6 | H6 | H7 | 120.0° | 120.1° |
| OAP | CAQ | CAW | H13 | 116.7° | 120.0° |
| OAP | CAQ | CAW | OAX | 14.4° | 65.0° |
| CAQ | OAP | CAO | H12 | 63.8° | 58.9° |
| OAP | CAQ | CAW | H14 | 134.2° | 175.0° |
| OAP | CAQ | CAW | H15 | 105.4° | 55.0° |
| OAP | CAQ | CAR | H17 | 110.9° | 177.6° |
| CAQ | CAW | OAX | H14 | 119.8° | 120.0° |
| CAQ | CAW | OAX | H15 | 119.8° | 120.0° |
| CAQ | CAW | H14 | H15 | 120.6° | 120.0° |
| CAQ | CAW | OAX | H16 | 180.0° | 180.0° |
| CAW | CAQ | CAR | H17 | 130.4° | 62.4° |
| OAX | CAW | CAQ | H13 | 102.3° | 55.0° |
| OAX | CAW | H14 | H15 | 120.5° | 120.1° |
| H1 | C1 | C2 | H2 | 176.9° | 177.7° |
| H2 | C2 | C3 | H3 | 178.3° | 177.1° |
| H2 | C2 | O2 | H8 | 58.8° | 60.1° |
| H3 | C3 | C4 | H4 | 54.4° | 57.0° |
| H3 | C3 | O3 | H9 | 62.3° | 60.2° |
| H4 | C4 | C5 | H5 | 50.5° | 57.5° |
| H4 | C4 | O4 | H10 | 60.5° | 60.1° |
| H5 | C5 | C6 | H6 | 70.9° | 65.0° |
| H5 | C5 | C6 | H7 | 169.2° | 175.0° |
| H6 | C6 | O6 | H11 | 60.0° | 60.1° |
| H7 | C6 | O6 | H11 | 60.0° | 60.0° |
| H12 | CAO | CAN | H21 | 127.5° | 177.7° |
| H13 | CAQ | CAW | H14 | 17.5° | 65.0° |
| H13 | CAQ | CAW | H15 | 137.9° | 175.0° |
| H13 | CAQ | CAR | H17 | 9.8° | 57.6° |
| H14 | CAW | OAX | H16 | 60.2° | 60.1° |
| H15 | CAW | OAX | H16 | 60.2° | 60.0° |
| H17 | CAR | OAV | H18 | 63.1° | 59.9° |
| H17 | CAR | CAS | H19 | 52.1° | 56.9° |
| H19 | CAS | OAU | H20 | 61.2° | 59.8° |
| H19 | CAS | CAN | H21 | 80.9° | 177.1° |
| H21 | CAN | OAT | H22 | 61.5° | 60.2° |
