4SZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CBB | sing | 1.53Å | 1.54Å | |
| CAB | CBB | sing | 1.53Å | 1.53Å | |
| CBB | CAA | sing | 1.53Å | 1.54Å | |
| CBB | OAR | sing | 1.45Å | 1.45Å | |
| OAF | NAP | sing | 1.42Å | 1.44Å | |
| OAR | CAS | sing | 1.35Å | 1.37Å | |
| NAP | C | sing | 1.35Å | 1.34Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| OAD | CAS | doub | 1.21Å | 1.23Å | |
| CAS | N | sing | 1.35Å | 1.35Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| CA | CAY | sing | 1.51Å | 1.39Å | |
| CAY | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAY | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAM | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAW | doub | 1.39Å | 1.40Å | Aromatic |
| CAK | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAW | CAX | sing | 1.48Å | 1.39Å | |
| CAX | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAX | CAN | sing | 1.39Å | 1.40Å | Aromatic |
| CAO | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAV | FAH | sing | 1.35Å | 1.30Å | |
| CAV | CAZ | doub | 1.39Å | 1.39Å | Aromatic |
| CAU | CAZ | sing | 1.39Å | 1.38Å | Aromatic |
| CAU | FAG | sing | 1.35Å | 1.39Å | |
| CAZ | FAI | sing | 1.35Å | 1.35Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| CA | H11 | sing | 1.09Å | 1.10Å | |
| NAP | H12 | sing | 0.97Å | 1.00Å | |
| OAF | H13 | sing | 0.97Å | 0.95Å | |
| CAM | H14 | sing | 1.08Å | 1.08Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| CAL | H16 | sing | 1.08Å | 1.08Å | |
| CAJ | H17 | sing | 1.08Å | 1.08Å | |
| CAN | H18 | sing | 1.08Å | 1.08Å | |
| CAO | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CBB | CAB | 108.6° | 109.4° |
| CAC | CBB | CAA | 110.3° | 109.5° |
| CAC | CBB | OAR | 112.5° | 109.4° |
| CBB | CAC | H7 | 109.5° | 109.4° |
| CBB | CAC | H8 | 109.5° | 109.5° |
| CBB | CAC | H9 | 109.5° | 109.4° |
| CAB | CBB | CAA | 109.8° | 109.5° |
| CAB | CBB | OAR | 105.5° | 109.4° |
| CBB | CAB | H4 | 109.5° | 109.5° |
| CBB | CAB | H5 | 109.5° | 109.5° |
| CBB | CAB | H6 | 109.5° | 109.5° |
| CAA | CBB | OAR | 110.0° | 109.5° |
| CBB | CAA | H1 | 109.5° | 109.4° |
| CBB | CAA | H2 | 109.4° | 109.5° |
| CBB | CAA | H3 | 109.5° | 109.4° |
| CBB | OAR | CAS | 122.3° | 117.0° |
| OAF | NAP | C | 119.6° | 120.0° |
| OAF | NAP | H12 | 120.2° | 120.0° |
| NAP | OAF | H13 | 109.5° | 114.0° |
| OAR | CAS | OAD | 122.3° | 120.0° |
| OAR | CAS | N | 118.7° | 120.0° |
| NAP | C | O | 125.6° | 120.0° |
| NAP | C | CA | 113.8° | 120.0° |
| C | NAP | H12 | 120.2° | 120.0° |
| O | C | CA | 120.5° | 120.0° |
| OAD | CAS | N | 119.0° | 120.0° |
| CAS | N | CA | 122.8° | 120.0° |
| CAS | N | H10 | 118.6° | 120.0° |
| C | CA | N | 108.8° | 109.5° |
| C | CA | CAY | 113.0° | 109.5° |
| C | CA | H11 | 108.3° | 109.5° |
| N | CA | CAY | 107.6° | 109.5° |
| CA | N | H10 | 118.6° | 120.0° |
| N | CA | H11 | 109.0° | 109.4° |
| CA | CAY | CAL | 122.9° | 119.9° |
| CA | CAY | CAM | 116.8° | 119.8° |
| CAY | CA | H11 | 110.1° | 109.5° |
| CAL | CAY | CAM | 120.3° | 120.3° |
| CAY | CAL | CAJ | 119.1° | 120.1° |
| CAY | CAL | H16 | 120.4° | 120.0° |
| CAY | CAM | CAK | 120.8° | 120.1° |
| CAY | CAM | H14 | 119.6° | 120.0° |
| CAL | CAJ | CAW | 119.7° | 119.9° |
| CAJ | CAL | H16 | 120.4° | 120.0° |
| CAL | CAJ | H17 | 120.1° | 120.0° |
| CAM | CAK | CAW | 119.6° | 119.9° |
| CAK | CAM | H14 | 119.6° | 120.0° |
| CAM | CAK | H15 | 120.2° | 120.0° |
| CAJ | CAW | CAK | 120.5° | 119.8° |
| CAJ | CAW | CAX | 122.6° | 120.1° |
| CAW | CAJ | H17 | 120.1° | 120.0° |
| CAK | CAW | CAX | 116.7° | 120.1° |
| CAW | CAK | H15 | 120.2° | 120.1° |
| CAW | CAX | CAO | 123.6° | 120.1° |
| CAW | CAX | CAN | 116.2° | 120.1° |
| CAO | CAX | CAN | 120.1° | 119.8° |
| CAX | CAO | CAV | 118.9° | 120.0° |
| CAX | CAO | H19 | 120.6° | 120.0° |
| CAX | CAN | CAU | 120.2° | 119.9° |
| CAX | CAN | H18 | 119.9° | 120.1° |
| CAO | CAV | FAH | 121.3° | 120.0° |
| CAO | CAV | CAZ | 120.8° | 120.1° |
| CAV | CAO | H19 | 120.5° | 120.1° |
| CAN | CAU | CAZ | 119.5° | 120.1° |
| CAN | CAU | FAG | 121.4° | 119.9° |
| CAU | CAN | H18 | 119.9° | 120.0° |
| FAH | CAV | CAZ | 118.0° | 119.9° |
| CAV | CAZ | CAU | 120.5° | 120.1° |
| CAV | CAZ | FAI | 119.4° | 120.0° |
| CAZ | CAU | FAG | 119.1° | 120.0° |
| CAU | CAZ | FAI | 120.1° | 119.9° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.4° | 109.6° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H7 | CAC | H8 | 109.4° | 109.5° |
| H7 | CAC | H9 | 109.5° | 109.4° |
| H8 | CAC | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CBB | CAB | CAA | 120.7° | 120.1° |
| CAC | CBB | CAB | OAR | 120.8° | 119.9° |
| CAC | CBB | CAA | OAR | 124.7° | 120.0° |
| CAC | CBB | OAR | CAS | 56.3° | 180.0° |
| CAC | CBB | CAA | H1 | 180.0° | 59.9° |
| CAC | CBB | CAA | H2 | 60.0° | 60.0° |
| CAC | CBB | CAA | H3 | 60.0° | 180.0° |
| CAC | CBB | CAB | H4 | 180.0° | 60.0° |
| CAC | CBB | CAB | H5 | 60.0° | 59.9° |
| CAC | CBB | CAB | H6 | 60.0° | 179.9° |
| CBB | CAC | H7 | H8 | 120.0° | 120.1° |
| CBB | CAC | H7 | H9 | 120.0° | 119.9° |
| CBB | CAC | H8 | H9 | 120.0° | 120.0° |
| CAB | CBB | CAA | OAR | 115.6° | 120.0° |
| CAB | CBB | OAR | CAS | 174.6° | 60.0° |
| CAB | CBB | CAA | H1 | 60.3° | 180.0° |
| CAB | CBB | CAA | H2 | 59.7° | 60.0° |
| CAB | CBB | CAA | H3 | 179.7° | 60.0° |
| CBB | CAB | H4 | H5 | 120.0° | 120.0° |
| CBB | CAB | H4 | H6 | 120.0° | 120.0° |
| CBB | CAB | H5 | H6 | 120.0° | 120.0° |
| CAB | CBB | CAC | H7 | 180.0° | 180.0° |
| CAB | CBB | CAC | H8 | 60.0° | 60.0° |
| CAB | CBB | CAC | H9 | 60.0° | 60.1° |
| CAA | CBB | OAR | CAS | 67.1° | 60.0° |
| CBB | CAA | H1 | H2 | 120.0° | 120.0° |
| CBB | CAA | H1 | H3 | 120.0° | 120.0° |
| CBB | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CBB | CAB | H4 | 59.3° | 60.0° |
| CAA | CBB | CAB | H5 | 179.3° | 180.0° |
| CAA | CBB | CAB | H6 | 60.7° | 60.0° |
| CAA | CBB | CAC | H7 | 59.6° | 60.0° |
| CAA | CBB | CAC | H8 | 60.4° | 180.0° |
| CAA | CBB | CAC | H9 | 179.6° | 60.0° |
| CBB | OAR | CAS | OAD | 12.7° | 0.0° |
| CBB | OAR | CAS | N | 168.1° | 179.9° |
| OAR | CBB | CAA | H1 | 55.3° | 60.1° |
| OAR | CBB | CAA | H2 | 175.3° | 180.0° |
| OAR | CBB | CAA | H3 | 64.7° | 60.0° |
| OAR | CBB | CAB | H4 | 59.2° | 180.0° |
| OAR | CBB | CAB | H5 | 60.8° | 60.0° |
| OAR | CBB | CAB | H6 | 179.2° | 60.0° |
| OAR | CBB | CAC | H7 | 63.7° | 60.1° |
| OAR | CBB | CAC | H8 | 176.3° | 60.0° |
| OAR | CBB | CAC | H9 | 56.3° | 180.0° |
| OAF | NAP | C | H12 | 180.0° | 179.9° |
| OAF | NAP | C | O | 3.6° | 0.1° |
| OAF | NAP | C | CA | 179.0° | 180.0° |
| OAR | CAS | OAD | N | 179.2° | 180.0° |
| OAR | CAS | N | CA | 2.1° | 180.0° |
| OAR | CAS | N | H10 | 177.9° | 0.0° |
| NAP | C | O | CA | 177.3° | 180.0° |
| NAP | C | CA | N | 27.5° | 180.0° |
| NAP | C | CA | CAY | 92.0° | 60.0° |
| NAP | C | CA | H11 | 145.8° | 60.0° |
| C | NAP | OAF | H13 | 1.6° | 180.0° |
| O | C | CA | N | 150.1° | 0.0° |
| O | C | CA | CAY | 90.4° | 120.0° |
| O | C | CA | H11 | 31.8° | 120.0° |
| O | C | NAP | H12 | 176.4° | 180.0° |
| OAD | CAS | N | CA | 178.7° | 0.0° |
| OAD | CAS | N | H10 | 1.3° | 180.0° |
| CAS | N | CA | C | 77.1° | 85.0° |
| CAS | N | CA | H10 | 180.0° | 180.0° |
| CAS | N | CA | CAY | 160.1° | 155.0° |
| CAS | N | CA | H11 | 40.8° | 35.0° |
| C | CA | N | CAY | 122.8° | 120.0° |
| C | CA | N | H11 | 117.8° | 120.0° |
| C | CA | CAY | H11 | 121.2° | 120.1° |
| C | CA | CAY | CAL | 54.0° | 100.0° |
| C | CA | CAY | CAM | 129.0° | 79.7° |
| C | CA | N | H10 | 103.0° | 95.0° |
| CA | C | NAP | H12 | 1.1° | 0.1° |
| N | CA | CAY | H11 | 118.7° | 119.9° |
| N | CA | CAY | CAL | 66.2° | 140.0° |
| N | CA | CAY | CAM | 110.8° | 40.3° |
| CA | CAY | CAL | CAM | 176.9° | 179.8° |
| CA | CAY | CAL | CAJ | 177.9° | 179.9° |
| CA | CAY | CAM | CAK | 178.4° | 180.0° |
| CAY | CA | N | H10 | 19.8° | 25.0° |
| CA | CAY | CAM | H14 | 1.6° | 0.0° |
| CA | CAY | CAL | H16 | 2.1° | 0.0° |
| CAY | CAL | CAJ | H16 | 180.0° | 179.9° |
| CAL | CAY | CAM | CAK | 1.4° | 0.2° |
| CAY | CAL | CAJ | CAW | 0.9° | 0.1° |
| CAL | CAY | CA | H11 | 175.2° | 20.0° |
| CAL | CAY | CAM | H14 | 178.6° | 179.8° |
| CAY | CAL | CAJ | H17 | 179.1° | 179.9° |
| CAM | CAY | CAL | CAJ | 1.0° | 0.2° |
| CAY | CAM | CAK | H14 | 180.0° | 180.0° |
| CAY | CAM | CAK | CAW | 0.3° | 0.0° |
| CAM | CAY | CA | H11 | 7.8° | 160.2° |
| CAY | CAM | CAK | H15 | 179.8° | 180.0° |
| CAM | CAY | CAL | H16 | 179.0° | 179.7° |
| CAL | CAJ | CAW | H17 | 180.0° | 180.0° |
| CAL | CAJ | CAW | CAK | 2.5° | 0.3° |
| CAL | CAJ | CAW | CAX | 176.7° | 179.9° |
| CAM | CAK | CAW | CAJ | 2.2° | 0.2° |
| CAM | CAK | CAW | H15 | 180.0° | 180.0° |
| CAM | CAK | CAW | CAX | 176.7° | 180.0° |
| CAJ | CAW | CAK | CAX | 174.5° | 179.8° |
| CAJ | CAW | CAX | CAO | 125.9° | 0.2° |
| CAJ | CAW | CAX | CAN | 57.7° | 179.5° |
| CAJ | CAW | CAK | H15 | 177.8° | 179.7° |
| CAW | CAJ | CAL | H16 | 179.1° | 180.0° |
| CAK | CAW | CAX | CAO | 59.7° | 180.0° |
| CAK | CAW | CAX | CAN | 116.7° | 0.3° |
| CAW | CAK | CAM | H14 | 179.8° | 180.0° |
| CAK | CAW | CAJ | H17 | 177.5° | 179.7° |
| CAW | CAX | CAO | CAN | 176.3° | 179.7° |
| CAW | CAX | CAO | CAV | 177.9° | 179.8° |
| CAW | CAX | CAN | CAU | 177.8° | 180.0° |
| CAX | CAW | CAK | H15 | 3.3° | 0.0° |
| CAX | CAW | CAJ | H17 | 3.3° | 0.1° |
| CAW | CAX | CAN | H18 | 2.2° | 0.0° |
| CAW | CAX | CAO | H19 | 2.1° | 0.0° |
| CAX | CAO | CAV | H19 | 180.0° | 179.7° |
| CAO | CAX | CAN | CAU | 1.2° | 0.2° |
| CAX | CAO | CAV | FAH | 179.1° | 179.7° |
| CAX | CAO | CAV | CAZ | 1.1° | 0.5° |
| CAO | CAX | CAN | H18 | 178.8° | 179.7° |
| CAN | CAX | CAO | CAV | 1.7° | 0.5° |
| CAX | CAN | CAU | H18 | 180.0° | 180.0° |
| CAX | CAN | CAU | CAZ | 0.1° | 0.0° |
| CAX | CAN | CAU | FAG | 180.0° | 179.9° |
| CAN | CAX | CAO | H19 | 178.4° | 179.7° |
| CAO | CAV | FAH | CAZ | 179.8° | 179.8° |
| CAO | CAV | CAZ | CAU | 0.0° | 0.3° |
| CAO | CAV | CAZ | FAI | 179.4° | 179.7° |
| CAN | CAU | CAZ | CAV | 0.5° | 0.0° |
| CAN | CAU | CAZ | FAG | 179.9° | 180.0° |
| CAN | CAU | CAZ | FAI | 179.0° | 180.0° |
| FAH | CAV | CAZ | CAU | 179.8° | 180.0° |
| FAH | CAV | CAZ | FAI | 0.7° | 0.1° |
| FAH | CAV | CAO | H19 | 0.9° | 0.1° |
| CAV | CAZ | CAU | FAI | 179.5° | 180.0° |
| CAV | CAZ | CAU | FAG | 179.4° | 179.9° |
| CAZ | CAV | CAO | H19 | 179.0° | 179.7° |
| CAZ | CAU | CAN | H18 | 179.9° | 180.0° |
| FAG | CAU | CAZ | FAI | 1.2° | 0.0° |
| FAG | CAU | CAN | H18 | 0.0° | 0.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.1° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAC | H8 | H9 | 120.0° | 120.0° |
| H10 | N | CA | H11 | 139.2° | 145.0° |
| H12 | NAP | OAF | H13 | 178.4° | 0.1° |
| H14 | CAM | CAK | H15 | 0.2° | 0.0° |
| H16 | CAL | CAJ | H17 | 0.9° | 0.0° |
