4IZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAW | CAV | sing | 1.43Å | 1.44Å | |
| CAV | CAP | sing | 1.53Å | 1.53Å | |
| CAP | OAO | sing | 1.43Å | 1.45Å | |
| CAP | CAQ | sing | 1.53Å | 1.49Å | |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| OAO | CAN | sing | 1.43Å | 1.46Å | |
| C3 | O3 | sing | 1.43Å | 1.38Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | SE1 | sing | 1.96Å | 1.99Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| CAQ | OAU | sing | 1.43Å | 1.46Å | |
| CAQ | CAR | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.57Å | |
| C5 | O5 | sing | 1.43Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| CAN | SE1 | sing | 1.96Å | 1.89Å | |
| CAN | CAM | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| CAR | CAM | sing | 1.53Å | 1.49Å | |
| CAR | OAT | sing | 1.43Å | 1.40Å | |
| CAM | OAS | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å | |
| O6 | H10 | sing | 0.97Å | 0.95Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| CAN | H12 | sing | 1.09Å | 1.10Å | |
| CAP | H13 | sing | 1.09Å | 1.10Å | |
| CAV | H14 | sing | 1.09Å | 1.10Å | |
| CAV | H15 | sing | 1.09Å | 1.10Å | |
| OAW | H16 | sing | 0.97Å | 0.95Å | |
| CAQ | H17 | sing | 1.09Å | 1.10Å | |
| OAU | H18 | sing | 0.97Å | 0.95Å | |
| CAR | H19 | sing | 1.09Å | 1.10Å | |
| OAT | H20 | sing | 0.97Å | 0.95Å | |
| CAM | H21 | sing | 1.09Å | 1.10Å | |
| OAS | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAW | CAV | CAP | 104.0° | 109.5° |
| OAW | CAV | H14 | 110.8° | 109.5° |
| OAW | CAV | H15 | 110.8° | 109.5° |
| CAV | OAW | H16 | 109.5° | 114.0° |
| CAV | CAP | OAO | 103.6° | 109.5° |
| CAV | CAP | CAQ | 108.7° | 109.5° |
| CAV | CAP | H13 | 110.3° | 109.5° |
| CAP | CAV | H14 | 110.8° | 109.4° |
| CAP | CAV | H15 | 110.8° | 109.4° |
| OAO | CAP | CAQ | 111.8° | 109.4° |
| CAP | OAO | CAN | 112.7° | 114.1° |
| OAO | CAP | H13 | 111.5° | 109.5° |
| CAP | CAQ | OAU | 112.4° | 109.6° |
| CAP | CAQ | CAR | 107.4° | 109.2° |
| CAQ | CAP | H13 | 110.8° | 109.5° |
| CAP | CAQ | H17 | 109.8° | 109.5° |
| O2 | C2 | C3 | 109.7° | 109.5° |
| O2 | C2 | C1 | 109.2° | 109.5° |
| C2 | O2 | H6 | 109.5° | 114.0° |
| O2 | C2 | H7 | 109.9° | 109.5° |
| OAO | CAN | SE1 | 109.0° | 109.5° |
| OAO | CAN | CAM | 108.0° | 109.4° |
| OAO | CAN | H12 | 111.4° | 109.5° |
| O3 | C3 | C2 | 108.3° | 109.5° |
| O3 | C3 | C4 | 109.7° | 109.5° |
| O3 | C3 | H5 | 110.8° | 109.5° |
| C3 | O3 | H8 | 109.5° | 114.0° |
| C2 | C3 | C4 | 110.2° | 109.0° |
| C3 | C2 | C1 | 110.9° | 109.1° |
| C2 | C3 | H5 | 109.0° | 109.7° |
| C3 | C2 | H7 | 108.7° | 109.5° |
| C3 | C4 | C5 | 108.6° | 109.2° |
| C3 | C4 | O4 | 109.7° | 109.5° |
| C3 | C4 | H1 | 108.9° | 109.6° |
| C4 | C3 | H5 | 108.7° | 109.6° |
| C2 | C1 | SE1 | 109.5° | 109.5° |
| C2 | C1 | O5 | 111.5° | 109.4° |
| C1 | C2 | H7 | 108.3° | 109.6° |
| C2 | C1 | H11 | 111.1° | 109.4° |
| SE1 | C1 | O5 | 105.3° | 109.5° |
| C1 | SE1 | CAN | 99.9° | 101.0° |
| SE1 | C1 | H11 | 106.1° | 109.5° |
| C1 | O5 | C5 | 112.5° | 114.1° |
| O5 | C1 | H11 | 112.8° | 109.5° |
| OAU | CAQ | CAR | 107.4° | 109.6° |
| OAU | CAQ | H17 | 110.3° | 109.6° |
| CAQ | OAU | H18 | 109.5° | 114.0° |
| CAQ | CAR | CAM | 111.7° | 109.0° |
| CAQ | CAR | OAT | 105.7° | 109.5° |
| CAR | CAQ | H17 | 109.4° | 109.5° |
| CAQ | CAR | H19 | 109.4° | 109.6° |
| C4 | C5 | O5 | 108.8° | 109.4° |
| C4 | C5 | C6 | 112.5° | 109.5° |
| C5 | C4 | O4 | 111.1° | 109.5° |
| C5 | C4 | H1 | 108.4° | 109.5° |
| C4 | C5 | H2 | 108.5° | 109.5° |
| O5 | C5 | C6 | 108.1° | 109.5° |
| O5 | C5 | H2 | 110.0° | 109.5° |
| C5 | C6 | O6 | 110.9° | 109.5° |
| C6 | C5 | H2 | 109.0° | 109.5° |
| C5 | C6 | H3 | 109.1° | 109.5° |
| C5 | C6 | H4 | 109.1° | 109.5° |
| SE1 | CAN | CAM | 111.8° | 109.5° |
| SE1 | CAN | H12 | 106.4° | 109.5° |
| CAN | CAM | CAR | 108.4° | 109.1° |
| CAN | CAM | OAS | 113.0° | 109.5° |
| CAM | CAN | H12 | 110.2° | 109.5° |
| CAN | CAM | H21 | 108.5° | 109.5° |
| O4 | C4 | H1 | 110.1° | 109.5° |
| C4 | O4 | H9 | 109.5° | 114.0° |
| O6 | C6 | H3 | 109.1° | 109.5° |
| O6 | C6 | H4 | 109.1° | 109.4° |
| C6 | O6 | H10 | 109.5° | 114.0° |
| CAM | CAR | OAT | 109.0° | 109.5° |
| CAR | CAM | OAS | 107.9° | 109.5° |
| CAM | CAR | H19 | 109.9° | 109.5° |
| CAR | CAM | H21 | 109.2° | 109.5° |
| OAT | CAR | H19 | 111.1° | 109.6° |
| CAR | OAT | H20 | 109.5° | 114.0° |
| OAS | CAM | H21 | 109.9° | 109.6° |
| CAM | OAS | H22 | 109.5° | 113.9° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H14 | CAV | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAW | CAV | CAP | H14 | 119.1° | 120.0° |
| OAW | CAV | CAP | H15 | 119.1° | 120.0° |
| OAW | CAV | CAP | OAO | 66.0° | 65.0° |
| OAW | CAV | CAP | CAQ | 175.0° | 175.1° |
| OAW | CAV | CAP | H13 | 53.4° | 55.0° |
| OAW | CAV | H14 | H15 | 122.5° | 120.1° |
| CAV | CAP | OAO | CAQ | 116.8° | 120.0° |
| CAV | CAP | OAO | H13 | 118.5° | 120.0° |
| CAV | CAP | CAQ | H13 | 121.3° | 120.0° |
| CAV | CAP | OAO | CAN | 177.1° | 178.8° |
| CAV | CAP | CAQ | OAU | 52.0° | 57.7° |
| CAV | CAP | CAQ | CAR | 169.9° | 177.7° |
| CAP | CAV | H14 | H15 | 122.5° | 119.9° |
| CAP | CAV | OAW | H16 | 180.0° | 180.0° |
| CAV | CAP | CAQ | H17 | 71.2° | 62.5° |
| OAO | CAP | CAQ | H13 | 125.0° | 120.0° |
| OAO | CAP | CAQ | OAU | 61.7° | 62.3° |
| OAO | CAP | CAQ | CAR | 56.2° | 57.6° |
| CAP | OAO | CAN | SE1 | 178.8° | 178.9° |
| CAP | OAO | CAN | CAM | 59.5° | 61.2° |
| CAP | OAO | CAN | H12 | 61.7° | 58.9° |
| OAO | CAP | CAV | H14 | 53.2° | 175.0° |
| OAO | CAP | CAV | H15 | 174.9° | 55.0° |
| OAO | CAP | CAQ | H17 | 175.1° | 177.5° |
| CAQ | CAP | OAO | CAN | 60.3° | 61.2° |
| CAP | CAQ | OAU | CAR | 117.9° | 119.7° |
| CAP | CAQ | OAU | H17 | 122.9° | 120.1° |
| CAP | CAQ | CAR | H17 | 119.2° | 119.8° |
| CAP | CAQ | CAR | CAM | 57.9° | 57.0° |
| CAP | CAQ | CAR | OAT | 176.3° | 176.9° |
| CAQ | CAP | CAV | H14 | 65.8° | 55.1° |
| CAQ | CAP | CAV | H15 | 55.9° | 64.9° |
| CAP | CAQ | OAU | H18 | 180.0° | 180.0° |
| CAP | CAQ | CAR | H19 | 64.0° | 62.9° |
| O2 | C2 | C3 | O3 | 65.2° | 63.3° |
| O2 | C2 | C3 | C1 | 120.7° | 119.9° |
| O2 | C2 | C3 | H7 | 120.2° | 120.1° |
| O2 | C2 | C3 | C4 | 174.8° | 176.9° |
| O2 | C2 | C1 | H7 | 119.7° | 120.2° |
| O2 | C2 | C1 | SE1 | 67.6° | 62.5° |
| O2 | C2 | C1 | O5 | 176.2° | 177.4° |
| O2 | C2 | C3 | H5 | 55.5° | 56.9° |
| O2 | C2 | C1 | H11 | 49.3° | 57.5° |
| OAO | CAN | SE1 | C1 | 107.3° | 60.1° |
| OAO | CAN | SE1 | CAM | 119.3° | 119.9° |
| OAO | CAN | SE1 | H12 | 120.3° | 120.0° |
| OAO | CAN | CAM | H12 | 122.0° | 120.0° |
| OAO | CAN | CAM | CAR | 58.5° | 57.6° |
| OAO | CAN | CAM | OAS | 178.0° | 177.5° |
| CAN | OAO | CAP | H13 | 64.3° | 58.8° |
| OAO | CAN | CAM | H21 | 59.9° | 62.2° |
| O3 | C3 | C2 | C4 | 120.1° | 119.8° |
| O3 | C3 | C2 | H5 | 120.7° | 120.2° |
| O3 | C3 | C4 | H5 | 121.3° | 120.2° |
| O3 | C3 | C2 | C1 | 174.1° | 176.8° |
| O3 | C3 | C4 | C5 | 175.2° | 176.9° |
| O3 | C3 | C4 | O4 | 53.5° | 56.9° |
| O3 | C3 | C4 | H1 | 66.9° | 63.2° |
| O3 | C3 | C2 | H7 | 55.0° | 56.8° |
| C2 | C3 | C4 | H5 | 119.4° | 120.0° |
| C3 | C2 | C1 | H7 | 119.2° | 119.9° |
| C3 | C2 | C1 | SE1 | 171.4° | 177.6° |
| C3 | C2 | C1 | O5 | 55.2° | 57.6° |
| C2 | C3 | C4 | C5 | 56.0° | 57.1° |
| C2 | C3 | C4 | O4 | 65.7° | 62.9° |
| C2 | C3 | C4 | H1 | 173.9° | 177.0° |
| C3 | C2 | O2 | H6 | 180.0° | 180.0° |
| C2 | C3 | O3 | H8 | 180.0° | 60.0° |
| C3 | C2 | C1 | H11 | 71.7° | 62.4° |
| C4 | C3 | C2 | C1 | 54.0° | 57.0° |
| C3 | C4 | C5 | O4 | 120.8° | 119.9° |
| C3 | C4 | C5 | H1 | 118.2° | 120.0° |
| C3 | C4 | C5 | O5 | 58.6° | 57.7° |
| C3 | C4 | C5 | C6 | 178.3° | 177.6° |
| C3 | C4 | O4 | H1 | 119.7° | 120.2° |
| C3 | C4 | C5 | H2 | 61.0° | 62.3° |
| C4 | C3 | C2 | H7 | 65.0° | 63.0° |
| C4 | C3 | O3 | H8 | 59.6° | 179.6° |
| C3 | C4 | O4 | H9 | 180.0° | 60.2° |
| C2 | C1 | SE1 | O5 | 120.1° | 120.0° |
| C2 | C1 | SE1 | H11 | 120.0° | 120.0° |
| C2 | C1 | O5 | H11 | 125.9° | 119.9° |
| C2 | C1 | O5 | C5 | 59.7° | 61.1° |
| C2 | C1 | SE1 | CAN | 176.4° | 180.0° |
| C1 | C2 | C3 | H5 | 65.3° | 62.9° |
| C1 | C2 | O2 | H6 | 58.2° | 60.3° |
| SE1 | C1 | O5 | H11 | 115.3° | 120.1° |
| SE1 | C1 | O5 | C5 | 178.4° | 178.9° |
| C1 | SE1 | CAN | CAM | 133.4° | 180.0° |
| SE1 | C1 | C2 | H7 | 52.1° | 57.7° |
| C1 | SE1 | CAN | H12 | 13.0° | 60.0° |
| C1 | O5 | C5 | C4 | 61.5° | 61.1° |
| C1 | O5 | C5 | C6 | 176.2° | 179.0° |
| O5 | C1 | SE1 | CAN | 56.3° | 60.0° |
| C1 | O5 | C5 | H2 | 57.3° | 58.9° |
| O5 | C1 | C2 | H7 | 64.1° | 62.4° |
| OAU | CAQ | CAR | H17 | 119.7° | 120.2° |
| OAU | CAQ | CAR | CAM | 63.2° | 62.9° |
| OAU | CAQ | CAR | OAT | 55.2° | 56.9° |
| OAU | CAQ | CAP | H13 | 173.3° | 177.7° |
| OAU | CAQ | CAR | H19 | 174.9° | 177.2° |
| CAQ | CAR | CAM | CAN | 59.8° | 57.0° |
| CAQ | CAR | CAM | OAT | 116.4° | 119.8° |
| CAQ | CAR | CAM | H19 | 121.6° | 119.9° |
| CAQ | CAR | OAT | H19 | 118.5° | 120.3° |
| CAQ | CAR | CAM | OAS | 177.6° | 176.9° |
| CAR | CAQ | CAP | H13 | 68.8° | 62.3° |
| CAR | CAQ | OAU | H18 | 62.1° | 60.3° |
| CAQ | CAR | OAT | H20 | 180.0° | 179.9° |
| CAQ | CAR | CAM | H21 | 58.2° | 62.9° |
| C4 | C5 | O5 | C6 | 122.4° | 120.0° |
| C4 | C5 | O5 | H2 | 118.7° | 120.0° |
| C4 | C5 | C6 | H2 | 120.4° | 120.1° |
| C5 | C4 | O4 | H1 | 120.1° | 120.1° |
| C4 | C5 | C6 | O6 | 175.9° | 175.0° |
| C4 | C5 | C6 | H3 | 63.8° | 55.0° |
| C4 | C5 | C6 | H4 | 55.7° | 65.0° |
| C5 | C4 | C3 | H5 | 63.4° | 63.0° |
| C5 | C4 | O4 | H9 | 59.8° | 179.9° |
| O5 | C5 | C6 | H2 | 119.5° | 120.0° |
| O5 | C5 | C4 | O4 | 62.2° | 62.3° |
| O5 | C5 | C6 | O6 | 55.8° | 65.1° |
| O5 | C5 | C4 | H1 | 176.7° | 177.6° |
| O5 | C5 | C6 | H3 | 176.0° | 175.0° |
| O5 | C5 | C6 | H4 | 64.4° | 54.9° |
| C5 | O5 | C1 | H11 | 66.2° | 58.8° |
| C6 | C5 | C4 | O4 | 57.5° | 57.7° |
| C5 | C6 | O6 | H3 | 120.2° | 120.0° |
| C5 | C6 | O6 | H4 | 120.2° | 120.0° |
| C6 | C5 | C4 | H1 | 63.5° | 62.4° |
| C5 | C6 | H3 | H4 | 119.3° | 120.1° |
| C5 | C6 | O6 | H10 | 180.0° | 180.0° |
| SE1 | CAN | CAM | H12 | 118.1° | 120.0° |
| SE1 | CAN | CAM | CAR | 178.4° | 177.6° |
| SE1 | CAN | CAM | OAS | 62.1° | 62.5° |
| CAN | SE1 | C1 | H11 | 63.6° | 60.0° |
| SE1 | CAN | CAM | H21 | 60.0° | 57.7° |
| CAN | CAM | CAR | OAS | 122.6° | 119.9° |
| CAN | CAM | CAR | H21 | 118.0° | 119.9° |
| CAN | CAM | CAR | OAT | 176.2° | 176.8° |
| CAN | CAM | OAS | H21 | 121.3° | 120.2° |
| CAN | CAM | CAR | H19 | 61.8° | 62.9° |
| CAN | CAM | OAS | H22 | 180.0° | 60.0° |
| O4 | C4 | C5 | H2 | 178.2° | 177.7° |
| O4 | C4 | C3 | H5 | 174.9° | 177.1° |
| O6 | C6 | C5 | H2 | 63.7° | 55.0° |
| O6 | C6 | H3 | H4 | 119.4° | 119.9° |
| CAM | CAR | OAT | H19 | 121.3° | 120.2° |
| CAR | CAM | OAS | H21 | 119.0° | 120.1° |
| CAR | CAM | CAN | H12 | 63.4° | 62.4° |
| CAM | CAR | CAQ | H17 | 177.0° | 176.9° |
| CAM | CAR | OAT | H20 | 59.8° | 60.4° |
| CAR | CAM | OAS | H22 | 60.3° | 179.7° |
| OAT | CAR | CAM | OAS | 61.2° | 63.3° |
| OAT | CAR | CAQ | H17 | 64.5° | 63.3° |
| OAT | CAR | CAM | H21 | 58.2° | 57.0° |
| OAS | CAM | CAN | H12 | 56.0° | 57.5° |
| OAS | CAM | CAR | H19 | 60.8° | 57.0° |
| H1 | C4 | C5 | H2 | 57.1° | 57.6° |
| H1 | C4 | C3 | H5 | 54.4° | 57.0° |
| H1 | C4 | O4 | H9 | 60.3° | 60.0° |
| H2 | C5 | C6 | H3 | 56.5° | 65.0° |
| H2 | C5 | C6 | H4 | 176.1° | 174.9° |
| H3 | C6 | O6 | H10 | 59.8° | 60.0° |
| H4 | C6 | O6 | H10 | 59.8° | 60.0° |
| H5 | C3 | C2 | H7 | 175.7° | 177.1° |
| H5 | C3 | O3 | H8 | 60.5° | 60.2° |
| H6 | O2 | C2 | H7 | 60.5° | 59.9° |
| H7 | C2 | C1 | H11 | 169.1° | 177.7° |
| H12 | CAN | CAM | H21 | 178.1° | 177.8° |
| H13 | CAP | CAV | H14 | 172.5° | 65.0° |
| H13 | CAP | CAV | H15 | 65.7° | 175.0° |
| H13 | CAP | CAQ | H17 | 50.1° | 57.5° |
| H14 | CAV | OAW | H16 | 60.9° | 60.1° |
| H15 | CAV | OAW | H16 | 60.9° | 60.0° |
| H17 | CAQ | OAU | H18 | 57.0° | 59.8° |
| H17 | CAQ | CAR | H19 | 55.1° | 57.0° |
| H19 | CAR | OAT | H20 | 61.5° | 59.8° |
| H19 | CAR | CAM | H21 | 179.8° | 177.2° |
| H21 | CAM | OAS | H22 | 58.7° | 60.2° |
