75S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | NAS | sing | 1.47Å | 1.43Å | |
| CAL | CAN | sing | 1.53Å | 1.56Å | |
| NAS | CAM | sing | 1.47Å | 1.50Å | |
| CAN | NBC | sing | 1.47Å | 1.42Å | |
| CAM | CAO | sing | 1.53Å | 1.56Å | |
| NBC | CAO | sing | 1.47Å | 1.52Å | |
| NBC | CBA | sing | 1.39Å | 1.37Å | |
| CBA | NAR | doub | 1.32Å | 1.30Å | Aromatic |
| CBA | CAK | sing | 1.39Å | 1.41Å | Aromatic |
| NAR | CAF | sing | 1.32Å | 1.36Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CAX | doub | 1.39Å | 1.37Å | Aromatic |
| CAH | CAX | sing | 1.40Å | 1.38Å | Aromatic |
| CAX | CAY | sing | 1.48Å | 1.43Å | |
| CAY | CAI | doub | 1.39Å | 1.40Å | Aromatic |
| CAY | CAJ | sing | 1.39Å | 1.40Å | Aromatic |
| CAI | CAU | sing | 1.38Å | 1.43Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | NAQ | sing | 1.32Å | 1.34Å | Aromatic |
| CAD | CAG | sing | 1.39Å | 1.38Å | Aromatic |
| CAJ | CAV | doub | 1.38Å | 1.43Å | Aromatic |
| NAQ | CAW | doub | 1.32Å | 1.36Å | Aromatic |
| CAU | CL1 | sing | 1.74Å | 1.73Å | |
| CAU | CBB | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAZ | doub | 1.39Å | 1.39Å | Aromatic |
| CAV | CBB | sing | 1.39Å | 1.36Å | Aromatic |
| CAV | CL2 | sing | 1.74Å | 1.76Å | |
| CAW | CAZ | sing | 1.38Å | 1.42Å | Aromatic |
| CAW | CAA | sing | 1.51Å | 1.53Å | |
| CBB | OAT | sing | 1.36Å | 1.41Å | |
| CAZ | CAP | sing | 1.51Å | 1.48Å | |
| OAT | CAP | sing | 1.43Å | 1.65Å | |
| CAN | H1 | sing | 1.09Å | 1.10Å | |
| CAN | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| NAS | H5 | sing | 1.01Å | 1.00Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAO | H9 | sing | 1.09Å | 1.10Å | |
| CAO | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å | |
| CAF | H12 | sing | 1.08Å | 1.08Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAI | H15 | sing | 1.08Å | 1.08Å | |
| CAP | H16 | sing | 1.09Å | 1.10Å | |
| CAP | H17 | sing | 1.09Å | 1.10Å | |
| CAG | H18 | sing | 1.08Å | 1.08Å | |
| CAD | H19 | sing | 1.08Å | 1.08Å | |
| CAE | H20 | sing | 1.08Å | 1.08Å | |
| CAA | H21 | sing | 1.09Å | 1.10Å | |
| CAA | H22 | sing | 1.09Å | 1.10Å | |
| CAA | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAS | CAL | CAN | 108.9° | 109.3° |
| CAL | NAS | CAM | 110.2° | 110.9° |
| NAS | CAL | H3 | 109.6° | 109.4° |
| NAS | CAL | H4 | 109.6° | 109.5° |
| CAL | NAS | H5 | 109.3° | 111.1° |
| CAL | CAN | NBC | 110.3° | 109.4° |
| CAL | CAN | H1 | 109.3° | 109.5° |
| CAL | CAN | H2 | 109.3° | 109.5° |
| CAN | CAL | H3 | 109.6° | 109.5° |
| CAN | CAL | H4 | 109.6° | 109.5° |
| NAS | CAM | CAO | 104.9° | 109.4° |
| CAM | NAS | H5 | 109.3° | 111.0° |
| NAS | CAM | H7 | 110.6° | 109.5° |
| NAS | CAM | H8 | 110.6° | 109.4° |
| CAN | NBC | CAO | 114.7° | 110.9° |
| CAN | NBC | CBA | 125.1° | 111.1° |
| NBC | CAN | H1 | 109.3° | 109.4° |
| NBC | CAN | H2 | 109.3° | 109.5° |
| CAM | CAO | NBC | 103.9° | 109.4° |
| CAO | CAM | H7 | 110.6° | 109.5° |
| CAO | CAM | H8 | 110.6° | 109.5° |
| CAM | CAO | H9 | 110.8° | 109.5° |
| CAM | CAO | H10 | 110.9° | 109.5° |
| CAO | NBC | CBA | 113.5° | 111.0° |
| NBC | CAO | H9 | 110.9° | 109.5° |
| NBC | CAO | H10 | 110.9° | 109.5° |
| NBC | CBA | NAR | 118.4° | 119.6° |
| NBC | CBA | CAK | 122.7° | 119.7° |
| NAR | CBA | CAK | 118.8° | 120.7° |
| CBA | NAR | CAF | 118.7° | 121.9° |
| CBA | CAK | CAX | 124.3° | 118.9° |
| CBA | CAK | H11 | 117.9° | 120.5° |
| NAR | CAF | CAH | 123.8° | 121.0° |
| NAR | CAF | H12 | 118.1° | 119.5° |
| CAF | CAH | CAX | 118.3° | 119.2° |
| CAH | CAF | H12 | 118.1° | 119.5° |
| CAF | CAH | H13 | 120.9° | 120.4° |
| CAK | CAX | CAH | 115.9° | 118.3° |
| CAK | CAX | CAY | 124.7° | 120.9° |
| CAX | CAK | H11 | 117.9° | 120.6° |
| CAH | CAX | CAY | 119.2° | 120.9° |
| CAX | CAH | H13 | 120.8° | 120.4° |
| CAX | CAY | CAI | 121.8° | 120.1° |
| CAX | CAY | CAJ | 120.7° | 120.0° |
| CAI | CAY | CAJ | 117.5° | 119.9° |
| CAY | CAI | CAU | 119.4° | 119.9° |
| CAY | CAI | H15 | 120.3° | 120.0° |
| CAY | CAJ | CAV | 121.8° | 119.9° |
| CAY | CAJ | H14 | 119.1° | 120.1° |
| CAI | CAU | CL1 | 117.9° | 119.9° |
| CAI | CAU | CBB | 122.9° | 120.1° |
| CAU | CAI | H15 | 120.3° | 120.1° |
| CAD | CAE | NAQ | 117.9° | 120.7° |
| CAE | CAD | CAG | 122.3° | 119.2° |
| CAE | CAD | H19 | 118.9° | 120.4° |
| CAD | CAE | H20 | 121.0° | 119.6° |
| CAE | NAQ | CAW | 120.7° | 121.7° |
| NAQ | CAE | H20 | 121.0° | 119.7° |
| CAD | CAG | CAZ | 120.5° | 118.4° |
| CAD | CAG | H18 | 119.7° | 120.7° |
| CAG | CAD | H19 | 118.9° | 120.4° |
| CAJ | CAV | CBB | 121.3° | 120.1° |
| CAJ | CAV | CL2 | 117.4° | 120.0° |
| CAV | CAJ | H14 | 119.1° | 120.0° |
| NAQ | CAW | CAZ | 123.2° | 120.7° |
| NAQ | CAW | CAA | 114.9° | 119.6° |
| CL1 | CAU | CBB | 119.1° | 120.0° |
| CAU | CBB | CAV | 117.0° | 120.1° |
| CAU | CBB | OAT | 120.2° | 119.9° |
| CAG | CAZ | CAW | 114.9° | 119.2° |
| CAG | CAZ | CAP | 120.0° | 120.4° |
| CAZ | CAG | H18 | 119.8° | 120.8° |
| CBB | CAV | CL2 | 121.3° | 120.0° |
| CAV | CBB | OAT | 122.8° | 119.9° |
| CAZ | CAW | CAA | 121.8° | 119.6° |
| CAW | CAZ | CAP | 124.9° | 120.4° |
| CAW | CAA | H21 | 109.5° | 109.5° |
| CAW | CAA | H22 | 109.5° | 109.5° |
| CAW | CAA | H23 | 109.4° | 109.5° |
| CBB | OAT | CAP | 109.6° | 117.0° |
| CAZ | CAP | OAT | 120.6° | 109.5° |
| CAZ | CAP | H16 | 106.6° | 109.4° |
| CAZ | CAP | H17 | 106.6° | 109.5° |
| OAT | CAP | H16 | 106.6° | 109.5° |
| OAT | CAP | H17 | 106.6° | 109.5° |
| H1 | CAN | H2 | 109.5° | 109.5° |
| H3 | CAL | H4 | 109.5° | 109.6° |
| H7 | CAM | H8 | 109.5° | 109.5° |
| H9 | CAO | H10 | 109.4° | 109.5° |
| H16 | CAP | H17 | 109.5° | 109.4° |
| H21 | CAA | H22 | 109.5° | 109.4° |
| H21 | CAA | H23 | 109.5° | 109.5° |
| H22 | CAA | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAS | CAL | CAN | H3 | 119.9° | 119.9° |
| NAS | CAL | CAN | H4 | 119.9° | 120.0° |
| CAL | NAS | CAM | H5 | 120.1° | 123.9° |
| NAS | CAL | CAN | NBC | 52.8° | 58.5° |
| CAL | NAS | CAM | CAO | 70.6° | 59.3° |
| NAS | CAL | CAN | H1 | 67.3° | 178.4° |
| NAS | CAL | CAN | H2 | 172.9° | 61.6° |
| NAS | CAL | H3 | H4 | 120.3° | 120.1° |
| CAL | NAS | CAM | H7 | 48.7° | 179.3° |
| CAL | NAS | CAM | H8 | 170.1° | 60.6° |
| CAN | CAL | NAS | CAM | 62.4° | 59.3° |
| CAL | CAN | NBC | H1 | 120.1° | 119.9° |
| CAL | CAN | NBC | H2 | 120.1° | 120.1° |
| CAL | CAN | NBC | CAO | 54.6° | 59.4° |
| CAL | CAN | NBC | CBA | 94.7° | 176.8° |
| CAL | CAN | H1 | H2 | 119.6° | 120.1° |
| CAN | CAL | H3 | H4 | 120.2° | 120.1° |
| CAN | CAL | NAS | H5 | 177.5° | 64.5° |
| NAS | CAM | CAO | H7 | 119.3° | 120.0° |
| NAS | CAM | CAO | H8 | 119.3° | 119.9° |
| NAS | CAM | CAO | NBC | 64.5° | 58.4° |
| CAM | NAS | CAL | H3 | 177.7° | 179.3° |
| CAM | NAS | CAL | H4 | 57.5° | 60.6° |
| NAS | CAM | H7 | H8 | 122.1° | 120.0° |
| NAS | CAM | CAO | H9 | 176.4° | 61.6° |
| NAS | CAM | CAO | H10 | 54.6° | 178.4° |
| CAN | NBC | CAO | CAM | 61.2° | 59.3° |
| CAN | NBC | CAO | CBA | 152.9° | 123.9° |
| CAN | NBC | CBA | NAR | 17.3° | 0.0° |
| CAN | NBC | CBA | CAK | 163.9° | 179.8° |
| NBC | CAN | H1 | H2 | 119.6° | 120.0° |
| NBC | CAN | CAL | H3 | 172.7° | 178.4° |
| NBC | CAN | CAL | H4 | 67.1° | 61.5° |
| CAN | NBC | CAO | H9 | 179.7° | 60.6° |
| CAN | NBC | CAO | H10 | 58.0° | 179.3° |
| CAM | CAO | NBC | H9 | 119.1° | 119.9° |
| CAM | CAO | NBC | H10 | 119.1° | 120.0° |
| CAM | CAO | NBC | CBA | 91.7° | 176.8° |
| CAO | CAM | NAS | H5 | 169.3° | 64.6° |
| CAO | CAM | H7 | H8 | 122.1° | 120.1° |
| CAM | CAO | H9 | H10 | 122.6° | 120.1° |
| CAO | NBC | CBA | NAR | 166.8° | 123.8° |
| CAO | NBC | CBA | CAK | 14.4° | 56.4° |
| CAO | NBC | CAN | H1 | 65.6° | 179.3° |
| CAO | NBC | CAN | H2 | 174.7° | 60.7° |
| NBC | CAO | CAM | H7 | 54.8° | 178.3° |
| NBC | CAO | CAM | H8 | 176.2° | 61.6° |
| NBC | CAO | H9 | H10 | 122.6° | 120.1° |
| NBC | CBA | NAR | CAK | 178.9° | 179.7° |
| NBC | CBA | NAR | CAF | 177.6° | 179.9° |
| NBC | CBA | CAK | CAX | 179.0° | 180.0° |
| CBA | NBC | CAN | H1 | 145.2° | 56.9° |
| CBA | NBC | CAN | H2 | 25.5° | 63.1° |
| CBA | NBC | CAO | H9 | 27.4° | 63.3° |
| CBA | NBC | CAO | H10 | 149.2° | 56.8° |
| NBC | CBA | CAK | H11 | 1.0° | 0.0° |
| CBA | NAR | CAF | CAH | 5.3° | 0.0° |
| NAR | CBA | CAK | CAX | 0.2° | 0.2° |
| NAR | CBA | CAK | H11 | 179.8° | 179.7° |
| CBA | NAR | CAF | H12 | 174.7° | 180.0° |
| CAK | CBA | NAR | CAF | 3.5° | 0.2° |
| CBA | CAK | CAX | H11 | 180.0° | 180.0° |
| CBA | CAK | CAX | CAH | 1.7° | 0.0° |
| CBA | CAK | CAX | CAY | 177.2° | 180.0° |
| NAR | CAF | CAH | H12 | 180.0° | 180.0° |
| NAR | CAF | CAH | CAX | 3.4° | 0.3° |
| NAR | CAF | CAH | H13 | 176.6° | 180.0° |
| CAF | CAH | CAX | CAK | 0.1° | 0.2° |
| CAF | CAH | CAX | H13 | 180.0° | 179.7° |
| CAF | CAH | CAX | CAY | 175.9° | 179.7° |
| CAK | CAX | CAH | CAY | 175.8° | 180.0° |
| CAK | CAX | CAY | CAI | 37.1° | 180.0° |
| CAK | CAX | CAY | CAJ | 142.4° | 0.2° |
| CAK | CAX | CAH | H13 | 179.9° | 180.0° |
| CAH | CAX | CAY | CAI | 138.3° | 0.1° |
| CAH | CAX | CAY | CAJ | 42.2° | 179.7° |
| CAH | CAX | CAK | H11 | 178.4° | 180.0° |
| CAX | CAH | CAF | H12 | 176.6° | 179.8° |
| CAX | CAY | CAI | CAJ | 179.5° | 179.8° |
| CAX | CAY | CAI | CAU | 179.2° | 180.0° |
| CAX | CAY | CAJ | CAV | 179.4° | 180.0° |
| CAY | CAX | CAK | H11 | 2.8° | 0.0° |
| CAY | CAX | CAH | H13 | 4.1° | 0.0° |
| CAX | CAY | CAJ | H14 | 0.6° | 0.0° |
| CAX | CAY | CAI | H15 | 0.8° | 0.0° |
| CAY | CAI | CAU | H15 | 180.0° | 180.0° |
| CAI | CAY | CAJ | CAV | 0.1° | 0.2° |
| CAY | CAI | CAU | CL1 | 177.7° | 180.0° |
| CAY | CAI | CAU | CBB | 1.3° | 0.0° |
| CAI | CAY | CAJ | H14 | 179.9° | 179.8° |
| CAJ | CAY | CAI | CAU | 0.3° | 0.2° |
| CAY | CAJ | CAV | H14 | 180.0° | 180.0° |
| CAY | CAJ | CAV | CBB | 1.8° | 0.0° |
| CAY | CAJ | CAV | CL2 | 179.1° | 180.0° |
| CAJ | CAY | CAI | H15 | 179.7° | 179.7° |
| CAI | CAU | CL1 | CBB | 176.5° | 180.0° |
| CAI | CAU | CBB | CAV | 3.1° | 0.3° |
| CAI | CAU | CBB | OAT | 176.9° | 180.0° |
| CAD | CAE | NAQ | H20 | 180.0° | 180.0° |
| CAE | CAD | CAG | H19 | 180.0° | 179.9° |
| CAD | CAE | NAQ | CAW | 7.2° | 0.3° |
| CAE | CAD | CAG | CAZ | 0.8° | 0.0° |
| CAE | CAD | CAG | H18 | 179.2° | 180.0° |
| NAQ | CAE | CAD | CAG | 3.2° | 0.0° |
| CAE | NAQ | CAW | CAZ | 7.6° | 0.6° |
| CAE | NAQ | CAW | CAA | 175.5° | 180.0° |
| NAQ | CAE | CAD | H19 | 176.8° | 179.9° |
| CAD | CAG | CAZ | H18 | 180.0° | 180.0° |
| CAD | CAG | CAZ | CAW | 0.8° | 0.3° |
| CAD | CAG | CAZ | CAP | 176.4° | 179.9° |
| CAG | CAD | CAE | H20 | 176.8° | 180.0° |
| CAJ | CAV | CBB | CAU | 3.3° | 0.3° |
| CAJ | CAV | CBB | CL2 | 179.1° | 180.0° |
| CAJ | CAV | CBB | OAT | 176.8° | 180.0° |
| NAQ | CAW | CAZ | CAG | 3.3° | 0.6° |
| NAQ | CAW | CAZ | CAA | 176.7° | 179.4° |
| NAQ | CAW | CAZ | CAP | 172.0° | 179.7° |
| CAW | NAQ | CAE | H20 | 172.7° | 179.7° |
| NAQ | CAW | CAA | H21 | 0.0° | 90.0° |
| NAQ | CAW | CAA | H22 | 120.0° | 150.0° |
| NAQ | CAW | CAA | H23 | 120.0° | 30.0° |
| CL1 | CAU | CBB | CAV | 179.5° | 179.7° |
| CL1 | CAU | CBB | OAT | 0.6° | 0.0° |
| CL1 | CAU | CAI | H15 | 2.3° | 0.0° |
| CAU | CBB | CAV | OAT | 179.9° | 179.7° |
| CAU | CBB | CAV | CL2 | 177.6° | 179.7° |
| CAU | CBB | OAT | CAP | 108.6° | 89.7° |
| CBB | CAU | CAI | H15 | 178.6° | 180.0° |
| CAG | CAZ | CAW | CAP | 175.3° | 179.7° |
| CAG | CAZ | CAW | CAA | 180.0° | 180.0° |
| CAG | CAZ | CAP | OAT | 83.2° | 0.0° |
| CAG | CAZ | CAP | H16 | 155.2° | 120.0° |
| CAG | CAZ | CAP | H17 | 38.4° | 120.0° |
| CAZ | CAG | CAD | H19 | 179.2° | 179.9° |
| CAV | CBB | OAT | CAP | 71.5° | 90.0° |
| CBB | CAV | CAJ | H14 | 178.2° | 180.0° |
| CL2 | CAV | CBB | OAT | 2.3° | 0.1° |
| CL2 | CAV | CAJ | H14 | 0.9° | 0.0° |
| CAW | CAZ | CAP | OAT | 91.9° | 179.7° |
| CAW | CAZ | CAP | H16 | 29.6° | 59.7° |
| CAW | CAZ | CAP | H17 | 146.5° | 60.3° |
| CAW | CAZ | CAG | H18 | 179.2° | 179.7° |
| CAZ | CAW | CAA | H21 | 177.0° | 90.6° |
| CAZ | CAW | CAA | H22 | 63.0° | 29.4° |
| CAZ | CAW | CAA | H23 | 57.0° | 149.4° |
| CAA | CAW | CAZ | CAP | 4.7° | 0.3° |
| CAW | CAA | H21 | H22 | 120.0° | 120.0° |
| CAW | CAA | H21 | H23 | 120.0° | 120.1° |
| CAW | CAA | H22 | H23 | 120.0° | 120.0° |
| CBB | OAT | CAP | CAZ | 46.0° | 180.0° |
| CBB | OAT | CAP | H16 | 167.6° | 60.0° |
| CBB | OAT | CAP | H17 | 75.5° | 60.0° |
| CAZ | CAP | OAT | H16 | 121.5° | 120.0° |
| CAZ | CAP | OAT | H17 | 121.5° | 120.0° |
| CAZ | CAP | H16 | H17 | 114.9° | 120.0° |
| CAP | CAZ | CAG | H18 | 3.6° | 0.0° |
| OAT | CAP | H16 | H17 | 115.0° | 120.0° |
| H1 | CAN | CAL | H3 | 52.6° | 61.7° |
| H1 | CAN | CAL | H4 | 172.8° | 58.4° |
| H2 | CAN | CAL | H3 | 67.1° | 58.3° |
| H2 | CAN | CAL | H4 | 53.0° | 178.5° |
| H3 | CAL | NAS | H5 | 57.5° | 55.4° |
| H4 | CAL | NAS | H5 | 62.7° | 175.5° |
| H5 | NAS | CAM | H7 | 71.4° | 55.4° |
| H5 | NAS | CAM | H8 | 50.0° | 175.4° |
| H7 | CAM | CAO | H9 | 64.3° | 58.4° |
| H7 | CAM | CAO | H10 | 173.9° | 61.7° |
| H8 | CAM | CAO | H9 | 57.1° | 178.5° |
| H8 | CAM | CAO | H10 | 64.7° | 58.4° |
| H12 | CAF | CAH | H13 | 3.4° | 0.0° |
| H18 | CAG | CAD | H19 | 0.8° | 0.1° |
| H19 | CAD | CAE | H20 | 3.2° | 0.1° |
| H21 | CAA | H22 | H23 | 120.0° | 119.9° |
