SZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAW | CAX | doub | 1.38Å | 1.41Å | Aromatic |
| CAW | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CAY | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CAZ | doub | 1.38Å | 1.41Å | Aromatic |
| CAU | CAZ | sing | 1.38Å | 1.41Å | Aromatic |
| CAU | CAT | sing | 1.51Å | 1.41Å | |
| CAT | OAR | sing | 1.45Å | 1.46Å | |
| CAO | CAP | sing | 1.51Å | 1.56Å | |
| CAO | CAN | sing | 1.51Å | 1.56Å | |
| OAR | CAP | sing | 1.34Å | 1.36Å | |
| C6 | O6 | sing | 1.43Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| CAP | OAS | doub | 1.21Å | 1.23Å | |
| OAQ | CAN | doub | 1.21Å | 1.23Å | |
| CAN | O3 | sing | 1.34Å | 1.40Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.34Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| O3 | C3 | sing | 1.45Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| O5 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| C1 | O1 | sing | 1.43Å | 1.46Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| O1 | CAM | sing | 1.43Å | 1.44Å | |
| 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 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| CAO | H14 | sing | 1.09Å | 1.10Å | |
| CAO | H15 | sing | 1.09Å | 1.10Å | |
| CAT | H16 | sing | 1.09Å | 1.10Å | |
| CAT | H17 | sing | 1.09Å | 1.10Å | |
| CAV | H18 | sing | 1.08Å | 1.08Å | |
| CAW | H19 | sing | 1.08Å | 1.08Å | |
| CAX | H20 | sing | 1.08Å | 1.08Å | |
| CAY | H21 | sing | 1.08Å | 1.08Å | |
| CAZ | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAX | CAW | CAV | 121.8° | 120.0° |
| CAW | CAX | CAY | 118.2° | 120.0° |
| CAX | CAW | H19 | 119.1° | 120.1° |
| CAW | CAX | H20 | 120.9° | 120.0° |
| CAW | CAV | CAU | 120.3° | 120.0° |
| CAW | CAV | H18 | 119.8° | 120.0° |
| CAV | CAW | H19 | 119.1° | 120.0° |
| CAX | CAY | CAZ | 120.0° | 120.0° |
| CAY | CAX | H20 | 120.9° | 120.0° |
| CAX | CAY | H21 | 120.0° | 120.0° |
| CAV | CAU | CAZ | 118.5° | 120.0° |
| CAV | CAU | CAT | 121.3° | 120.0° |
| CAU | CAV | H18 | 119.8° | 120.0° |
| CAY | CAZ | CAU | 121.1° | 120.0° |
| CAZ | CAY | H21 | 120.0° | 120.0° |
| CAY | CAZ | H22 | 119.4° | 120.0° |
| CAZ | CAU | CAT | 119.9° | 120.0° |
| CAU | CAZ | H22 | 119.5° | 120.0° |
| CAU | CAT | OAR | 102.2° | 109.4° |
| CAU | CAT | H16 | 111.3° | 109.4° |
| CAU | CAT | H17 | 111.3° | 109.5° |
| CAT | OAR | CAP | 123.1° | 116.9° |
| OAR | CAT | H16 | 111.3° | 109.5° |
| OAR | CAT | H17 | 111.2° | 109.5° |
| CAP | CAO | CAN | 112.1° | 109.4° |
| CAO | CAP | OAR | 115.5° | 119.9° |
| CAO | CAP | OAS | 122.0° | 120.0° |
| CAP | CAO | H14 | 108.8° | 109.5° |
| CAP | CAO | H15 | 108.8° | 109.5° |
| CAO | CAN | OAQ | 119.1° | 120.0° |
| CAO | CAN | O3 | 118.0° | 120.0° |
| CAN | CAO | H14 | 108.8° | 109.4° |
| CAN | CAO | H15 | 108.8° | 109.5° |
| OAR | CAP | OAS | 122.5° | 120.0° |
| O6 | C6 | C5 | 109.6° | 109.5° |
| O6 | C6 | H61 | 109.5° | 109.4° |
| O6 | C6 | H62 | 109.5° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | C4 | 110.0° | 109.5° |
| C6 | C5 | O5 | 110.8° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.5° |
| C5 | C6 | H61 | 109.4° | 109.5° |
| C5 | C6 | H62 | 109.4° | 109.5° |
| OAQ | CAN | O3 | 122.6° | 120.0° |
| CAN | O3 | C3 | 109.7° | 117.0° |
| C5 | C4 | O4 | 106.5° | 109.5° |
| C5 | C4 | C3 | 111.5° | 109.2° |
| C4 | C5 | O5 | 106.8° | 109.4° |
| C5 | C4 | H4 | 109.1° | 109.5° |
| C4 | C5 | H5 | 109.4° | 109.5° |
| O4 | C4 | C3 | 108.9° | 109.5° |
| O4 | C4 | H4 | 111.7° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | O3 | 109.9° | 109.6° |
| C4 | C3 | C2 | 109.7° | 109.0° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C3 | C4 | H4 | 109.0° | 109.6° |
| C5 | O5 | C1 | 110.3° | 114.1° |
| O5 | C5 | H5 | 110.8° | 109.5° |
| O3 | C3 | C2 | 109.7° | 109.6° |
| O3 | C3 | H3 | 109.5° | 109.6° |
| C3 | C2 | C1 | 106.4° | 109.2° |
| C3 | C2 | O2 | 106.5° | 109.5° |
| C3 | C2 | H2 | 110.9° | 109.6° |
| C2 | C3 | H3 | 109.1° | 109.5° |
| O5 | C1 | C2 | 108.5° | 109.4° |
| O5 | C1 | O1 | 110.8° | 109.5° |
| O5 | C1 | H1 | 110.0° | 109.5° |
| C2 | C1 | O1 | 108.6° | 109.5° |
| C1 | C2 | O2 | 109.1° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H2 | 111.4° | 109.5° |
| C1 | O1 | CAM | 114.2° | 114.0° |
| O1 | C1 | H1 | 109.6° | 109.5° |
| O2 | C2 | H2 | 112.2° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O1 | CAM | H10 | 109.5° | 109.5° |
| O1 | CAM | H11 | 109.5° | 109.5° |
| O1 | CAM | H12 | 109.5° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H10 | CAM | H11 | 109.5° | 109.5° |
| H10 | CAM | H12 | 109.5° | 109.5° |
| H11 | CAM | H12 | 109.5° | 109.5° |
| H14 | CAO | H15 | 109.5° | 109.5° |
| H16 | CAT | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAX | CAW | CAV | H19 | 180.0° | 180.0° |
| CAW | CAX | CAY | H20 | 180.0° | 180.0° |
| CAX | CAW | CAV | CAU | 0.4° | 0.1° |
| CAW | CAX | CAY | CAZ | 0.9° | 0.0° |
| CAX | CAW | CAV | H18 | 179.6° | 180.0° |
| CAW | CAX | CAY | H21 | 179.1° | 180.0° |
| CAV | CAW | CAX | CAY | 1.4° | 0.0° |
| CAW | CAV | CAU | H18 | 180.0° | 179.9° |
| CAW | CAV | CAU | CAZ | 2.7° | 0.1° |
| CAW | CAV | CAU | CAT | 177.3° | 179.7° |
| CAV | CAW | CAX | H20 | 178.7° | 180.0° |
| CAX | CAY | CAZ | H21 | 180.0° | 180.0° |
| CAX | CAY | CAZ | CAU | 1.4° | 0.0° |
| CAY | CAX | CAW | H19 | 178.7° | 180.0° |
| CAX | CAY | CAZ | H22 | 178.7° | 179.8° |
| CAV | CAU | CAZ | CAY | 3.1° | 0.1° |
| CAV | CAU | CAZ | CAT | 174.7° | 179.6° |
| CAV | CAU | CAT | OAR | 116.2° | 89.7° |
| CAV | CAU | CAT | H16 | 2.6° | 150.3° |
| CAV | CAU | CAT | H17 | 125.0° | 30.3° |
| CAU | CAV | CAW | H19 | 179.5° | 179.9° |
| CAV | CAU | CAZ | H22 | 176.9° | 179.7° |
| CAY | CAZ | CAU | H22 | 180.0° | 179.8° |
| CAY | CAZ | CAU | CAT | 177.8° | 179.7° |
| CAZ | CAY | CAX | H20 | 179.1° | 180.0° |
| CAZ | CAU | CAT | OAR | 58.3° | 89.9° |
| CAZ | CAU | CAT | H16 | 177.2° | 30.0° |
| CAZ | CAU | CAT | H17 | 60.5° | 150.0° |
| CAZ | CAU | CAV | H18 | 177.4° | 180.0° |
| CAU | CAZ | CAY | H21 | 178.7° | 180.0° |
| CAU | CAT | OAR | H16 | 118.8° | 119.9° |
| CAU | CAT | OAR | H17 | 118.8° | 120.0° |
| CAU | CAT | OAR | CAP | 150.0° | 180.0° |
| CAU | CAT | H16 | H17 | 123.4° | 120.0° |
| CAT | CAU | CAV | H18 | 2.7° | 0.3° |
| CAT | CAU | CAZ | H22 | 2.2° | 0.1° |
| CAT | OAR | CAP | CAO | 132.3° | 180.0° |
| CAT | OAR | CAP | OAS | 49.0° | 0.0° |
| OAR | CAT | H16 | H17 | 123.4° | 120.1° |
| CAP | CAO | CAN | H14 | 120.4° | 120.0° |
| CAP | CAO | CAN | H15 | 120.4° | 120.0° |
| CAO | CAP | OAR | OAS | 178.8° | 180.0° |
| CAP | CAO | CAN | OAQ | 99.7° | 0.0° |
| CAP | CAO | CAN | O3 | 85.8° | 180.0° |
| CAP | CAO | H14 | H15 | 118.8° | 120.1° |
| CAN | CAO | CAP | OAR | 97.6° | 180.0° |
| CAN | CAO | CAP | OAS | 81.1° | 0.0° |
| CAO | CAN | OAQ | O3 | 174.2° | 180.0° |
| CAO | CAN | O3 | C3 | 134.0° | 180.0° |
| CAN | CAO | H14 | H15 | 118.8° | 120.0° |
| OAR | CAP | CAO | H14 | 22.8° | 60.1° |
| OAR | CAP | CAO | H15 | 142.0° | 60.0° |
| CAP | OAR | CAT | H16 | 31.2° | 60.1° |
| CAP | OAR | CAT | H17 | 91.1° | 60.0° |
| O6 | C6 | C5 | H61 | 120.0° | 120.0° |
| O6 | C6 | C5 | H62 | 120.0° | 120.0° |
| O6 | C6 | C5 | C4 | 171.4° | 175.0° |
| O6 | C6 | C5 | O5 | 53.5° | 65.1° |
| O6 | C6 | C5 | H5 | 68.7° | 54.9° |
| O6 | C6 | H61 | H62 | 120.0° | 120.0° |
| C6 | C5 | C4 | O5 | 120.4° | 120.0° |
| C6 | C5 | C4 | H5 | 119.7° | 120.1° |
| C6 | C5 | C4 | O4 | 56.4° | 57.7° |
| C6 | C5 | C4 | C3 | 175.2° | 177.6° |
| C6 | C5 | O5 | H5 | 121.1° | 120.1° |
| C6 | C5 | O5 | C1 | 176.4° | 178.8° |
| C6 | C5 | C4 | H4 | 64.3° | 62.5° |
| C5 | C6 | H61 | H62 | 119.9° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| OAS | CAP | CAO | H14 | 158.5° | 120.0° |
| OAS | CAP | CAO | H15 | 39.3° | 120.0° |
| OAQ | CAN | O3 | C3 | 40.3° | 0.0° |
| OAQ | CAN | CAO | H14 | 20.8° | 120.0° |
| OAQ | CAN | CAO | H15 | 139.9° | 120.0° |
| CAN | O3 | C3 | C4 | 87.1° | 150.4° |
| CAN | O3 | C3 | C2 | 152.3° | 90.0° |
| CAN | O3 | C3 | H3 | 32.5° | 30.2° |
| O3 | CAN | CAO | H14 | 153.8° | 60.0° |
| O3 | CAN | CAO | H15 | 34.6° | 60.0° |
| C5 | C4 | O4 | C3 | 120.4° | 119.7° |
| C5 | C4 | O4 | H4 | 119.0° | 120.1° |
| C5 | C4 | C3 | H4 | 120.5° | 119.9° |
| C4 | C5 | O5 | H5 | 119.1° | 119.9° |
| C5 | C4 | C3 | O3 | 173.8° | 176.9° |
| C5 | C4 | C3 | C2 | 53.1° | 57.0° |
| C4 | C5 | O5 | C1 | 63.8° | 61.2° |
| C5 | C4 | C3 | H3 | 66.2° | 62.8° |
| C4 | C5 | C6 | H61 | 51.4° | 55.0° |
| C4 | C5 | C6 | H62 | 68.6° | 65.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.0° |
| O4 | C4 | C3 | H4 | 122.2° | 120.1° |
| O4 | C4 | C5 | O5 | 63.9° | 62.3° |
| O4 | C4 | C3 | O3 | 56.5° | 57.0° |
| O4 | C4 | C3 | C2 | 64.2° | 63.0° |
| O4 | C4 | C3 | H3 | 176.5° | 177.2° |
| O4 | C4 | C5 | H5 | 176.1° | 177.8° |
| C3 | C4 | C5 | O5 | 54.8° | 57.6° |
| C4 | C3 | O3 | C2 | 120.7° | 119.6° |
| C4 | C3 | O3 | H3 | 119.6° | 120.2° |
| C4 | C3 | C2 | H3 | 119.2° | 119.8° |
| C4 | C3 | C2 | C1 | 56.7° | 57.0° |
| C4 | C3 | C2 | O2 | 173.1° | 176.9° |
| C4 | C3 | C2 | H2 | 64.6° | 63.0° |
| C3 | C4 | C5 | H5 | 65.2° | 62.3° |
| C3 | C4 | O4 | HO4 | 59.5° | 179.7° |
| C5 | O5 | C1 | C2 | 71.9° | 61.2° |
| C5 | O5 | C1 | O1 | 169.0° | 178.8° |
| C5 | O5 | C1 | H1 | 47.7° | 58.8° |
| O5 | C5 | C4 | H4 | 175.3° | 177.6° |
| O5 | C5 | C6 | H61 | 66.6° | 175.0° |
| O5 | C5 | C6 | H62 | 173.5° | 54.9° |
| O3 | C3 | C2 | H3 | 120.0° | 120.2° |
| O3 | C3 | C2 | C1 | 177.5° | 176.9° |
| O3 | C3 | C2 | O2 | 66.2° | 63.2° |
| O3 | C3 | C2 | H2 | 56.2° | 57.0° |
| O3 | C3 | C4 | H4 | 65.7° | 63.1° |
| C3 | C2 | C1 | O5 | 65.6° | 57.6° |
| C3 | C2 | C1 | O2 | 114.5° | 119.9° |
| C3 | C2 | C1 | H2 | 121.0° | 120.0° |
| C3 | C2 | C1 | O1 | 174.0° | 177.6° |
| C3 | C2 | O2 | H2 | 121.5° | 120.2° |
| C3 | C2 | C1 | H1 | 54.4° | 62.4° |
| C2 | C3 | C4 | H4 | 173.6° | 176.9° |
| C3 | C2 | O2 | HO2 | 180.0° | 179.7° |
| O5 | C1 | C2 | O1 | 120.5° | 120.0° |
| O5 | C1 | C2 | H1 | 120.0° | 120.0° |
| O5 | C1 | O1 | H1 | 121.5° | 120.1° |
| O5 | C1 | C2 | O2 | 179.9° | 177.5° |
| O5 | C1 | O1 | CAM | 83.1° | 65.0° |
| O5 | C1 | C2 | H2 | 55.4° | 62.4° |
| C1 | O5 | C5 | H5 | 55.3° | 58.8° |
| C2 | C1 | O1 | H1 | 119.4° | 120.0° |
| C1 | C2 | O2 | H2 | 124.0° | 120.1° |
| C2 | C1 | O1 | CAM | 157.8° | 175.0° |
| C1 | C2 | C3 | H3 | 62.5° | 62.9° |
| C1 | C2 | O2 | HO2 | 65.5° | 60.0° |
| O1 | C1 | C2 | O2 | 59.4° | 62.5° |
| O1 | C1 | C2 | H2 | 65.1° | 57.7° |
| C1 | O1 | CAM | H10 | 180.0° | 59.9° |
| C1 | O1 | CAM | H11 | 60.0° | 179.9° |
| C1 | O1 | CAM | H12 | 60.0° | 60.0° |
| O2 | C2 | C1 | H1 | 60.2° | 57.5° |
| O2 | C2 | C3 | H3 | 53.8° | 57.0° |
| CAM | O1 | C1 | H1 | 38.4° | 55.0° |
| O1 | CAM | H10 | H11 | 120.0° | 120.0° |
| O1 | CAM | H10 | H12 | 120.0° | 119.9° |
| O1 | CAM | H11 | H12 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 175.4° | 177.7° |
| H2 | C2 | C3 | H3 | 176.2° | 177.2° |
| H2 | C2 | O2 | HO2 | 58.5° | 60.1° |
| H3 | C3 | C4 | H4 | 54.3° | 57.1° |
| H4 | C4 | C5 | H5 | 55.3° | 57.6° |
| H4 | C4 | O4 | HO4 | 61.0° | 60.1° |
| H5 | C5 | C6 | H61 | 171.3° | 65.0° |
| H5 | C5 | C6 | H62 | 51.4° | 174.9° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H10 | CAM | H11 | H12 | 120.0° | 120.0° |
| H18 | CAV | CAW | H19 | 0.5° | 0.0° |
| H19 | CAW | CAX | H20 | 1.3° | 0.0° |
| H20 | CAX | CAY | H21 | 0.9° | 0.0° |
| H21 | CAY | CAZ | H22 | 1.3° | 0.2° |
