4U5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | NAW | sing | 1.46Å | 1.49Å | |
| CAM | NAW | sing | 1.35Å | 1.33Å | Aromatic |
| CAM | CAT | doub | 1.36Å | 1.32Å | Aromatic |
| OAF | CAR | doub | 1.21Å | 1.23Å | |
| NAW | NAN | sing | 1.40Å | 1.24Å | Aromatic |
| CAI | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAX | sing | 1.53Å | 1.53Å | |
| CAT | CAS | sing | 1.48Å | 1.33Å | |
| CAT | CAL | sing | 1.41Å | 1.32Å | Aromatic |
| CAS | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| NAN | CAL | doub | 1.31Å | 1.33Å | Aromatic |
| CAR | CAX | sing | 1.51Å | 1.53Å | |
| CAR | N | sing | 1.35Å | 1.34Å | |
| CAU | CA | sing | 1.51Å | 1.40Å | |
| CAU | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CA | N | sing | 1.46Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CAX | CAB | sing | 1.53Å | 1.53Å | |
| CAX | CAC | sing | 1.53Å | 1.53Å | |
| CAH | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| NAO | C | sing | 1.35Å | 1.34Å | |
| NAO | OAG | sing | 1.42Å | 1.43Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAD | H7 | sing | 1.09Å | 1.10Å | |
| CAD | H8 | sing | 1.09Å | 1.10Å | |
| CAD | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| CA | H11 | sing | 1.09Å | 1.10Å | |
| NAO | H12 | sing | 0.97Å | 1.00Å | |
| OAG | H13 | sing | 0.97Å | 0.95Å | |
| CAK | H14 | sing | 1.08Å | 1.08Å | |
| CAI | H15 | sing | 1.08Å | 1.08Å | |
| CAJ | H16 | sing | 1.08Å | 1.08Å | |
| CAH | H17 | sing | 1.08Å | 1.08Å | |
| CAM | H18 | sing | 1.08Å | 1.08Å | |
| CAL | H19 | sing | 1.08Å | 1.08Å | |
| CAA | H20 | sing | 1.09Å | 1.10Å | |
| CAA | H21 | sing | 1.09Å | 1.10Å | |
| CAA | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | NAW | CAM | 125.7° | 125.9° |
| CAA | NAW | NAN | 124.5° | 125.9° |
| NAW | CAA | H20 | 109.5° | 109.4° |
| NAW | CAA | H21 | 109.5° | 109.4° |
| NAW | CAA | H22 | 109.5° | 109.5° |
| NAW | CAM | CAT | 105.8° | 107.6° |
| CAM | NAW | NAN | 109.8° | 108.2° |
| NAW | CAM | H18 | 127.1° | 126.2° |
| CAM | CAT | CAS | 125.8° | 126.2° |
| CAM | CAT | CAL | 108.5° | 107.6° |
| CAT | CAM | H18 | 127.1° | 126.2° |
| OAF | CAR | CAX | 121.1° | 120.0° |
| OAF | CAR | N | 124.3° | 120.0° |
| NAW | NAN | CAL | 110.1° | 108.5° |
| CAK | CAI | CAS | 119.7° | 119.9° |
| CAI | CAK | CAU | 120.8° | 120.1° |
| CAI | CAK | H14 | 119.6° | 120.0° |
| CAK | CAI | H15 | 120.2° | 120.1° |
| CAI | CAS | CAT | 120.2° | 120.2° |
| CAI | CAS | CAH | 119.6° | 119.8° |
| CAS | CAI | H15 | 120.1° | 120.0° |
| CAK | CAU | CA | 118.8° | 119.9° |
| CAK | CAU | CAJ | 119.4° | 120.2° |
| CAU | CAK | H14 | 119.6° | 119.9° |
| CAD | CAX | CAR | 109.3° | 109.5° |
| CAD | CAX | CAB | 109.9° | 109.4° |
| CAD | CAX | CAC | 108.7° | 109.5° |
| CAX | CAD | H7 | 109.5° | 109.5° |
| CAX | CAD | H8 | 109.5° | 109.4° |
| CAX | CAD | H9 | 109.5° | 109.5° |
| CAS | CAT | CAL | 125.6° | 126.2° |
| CAT | CAS | CAH | 120.2° | 120.1° |
| CAT | CAL | NAN | 105.7° | 108.1° |
| CAT | CAL | H19 | 127.1° | 126.0° |
| CAS | CAH | CAJ | 120.6° | 119.9° |
| CAS | CAH | H17 | 119.7° | 120.1° |
| NAN | CAL | H19 | 127.1° | 125.9° |
| CAX | CAR | N | 114.7° | 120.0° |
| CAR | CAX | CAB | 110.1° | 109.5° |
| CAR | CAX | CAC | 109.1° | 109.5° |
| CAR | N | CA | 123.1° | 120.0° |
| CAR | N | H10 | 118.5° | 120.0° |
| CA | CAU | CAJ | 121.8° | 119.9° |
| CAU | CA | N | 113.7° | 109.5° |
| CAU | CA | C | 111.0° | 109.4° |
| CAU | CA | H11 | 109.1° | 109.5° |
| CAU | CAJ | CAH | 119.8° | 120.1° |
| CAU | CAJ | H16 | 120.1° | 119.9° |
| N | CA | C | 107.4° | 109.4° |
| CA | N | H10 | 118.5° | 120.0° |
| N | CA | H11 | 108.1° | 109.5° |
| CA | C | NAO | 114.7° | 120.0° |
| CA | C | O | 121.2° | 120.0° |
| C | CA | H11 | 107.4° | 109.5° |
| CAB | CAX | CAC | 109.6° | 109.5° |
| CAX | CAB | H1 | 109.5° | 109.5° |
| CAX | CAB | H2 | 109.5° | 109.5° |
| CAX | CAB | H3 | 109.5° | 109.5° |
| CAX | CAC | H4 | 109.5° | 109.5° |
| CAX | CAC | H5 | 109.5° | 109.5° |
| CAX | CAC | H6 | 109.5° | 109.5° |
| CAH | CAJ | H16 | 120.1° | 119.9° |
| CAJ | CAH | H17 | 119.7° | 120.1° |
| C | NAO | OAG | 116.9° | 120.0° |
| NAO | C | O | 124.1° | 120.1° |
| C | NAO | H12 | 121.5° | 120.0° |
| OAG | NAO | H12 | 121.6° | 120.0° |
| NAO | OAG | H13 | 109.5° | 114.0° |
| H1 | CAB | H2 | 109.5° | 109.4° |
| H1 | CAB | H3 | 109.5° | 109.5° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| H4 | CAC | H5 | 109.5° | 109.4° |
| H4 | CAC | H6 | 109.5° | 109.5° |
| H5 | CAC | H6 | 109.5° | 109.5° |
| H7 | CAD | H8 | 109.4° | 109.5° |
| H7 | CAD | H9 | 109.5° | 109.5° |
| H8 | CAD | H9 | 109.5° | 109.5° |
| H20 | CAA | H21 | 109.5° | 109.5° |
| H20 | CAA | H22 | 109.4° | 109.5° |
| H21 | CAA | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | NAW | CAM | NAN | 179.9° | 179.8° |
| CAA | NAW | CAM | CAT | 179.9° | 180.0° |
| CAA | NAW | NAN | CAL | 180.0° | 179.9° |
| CAA | NAW | CAM | H18 | 0.1° | 0.1° |
| NAW | CAA | H20 | H21 | 120.0° | 119.9° |
| NAW | CAA | H20 | H22 | 120.0° | 120.0° |
| NAW | CAA | H21 | H22 | 120.0° | 120.0° |
| NAW | CAM | CAT | H18 | 180.0° | 179.9° |
| NAW | CAM | CAT | CAS | 179.7° | 180.0° |
| NAW | CAM | CAT | CAL | 0.2° | 0.2° |
| CAM | NAW | NAN | CAL | 0.1° | 0.0° |
| CAM | NAW | CAA | H20 | 179.9° | 90.0° |
| CAM | NAW | CAA | H21 | 60.1° | 150.0° |
| CAM | NAW | CAA | H22 | 59.9° | 30.1° |
| CAT | CAM | NAW | NAN | 0.1° | 0.2° |
| CAM | CAT | CAS | CAI | 15.2° | 179.7° |
| CAM | CAT | CAS | CAL | 179.4° | 179.8° |
| CAM | CAT | CAS | CAH | 164.3° | 0.6° |
| CAM | CAT | CAL | NAN | 0.3° | 0.2° |
| CAM | CAT | CAL | H19 | 179.7° | 179.7° |
| OAF | CAR | CAX | CAD | 23.6° | 120.0° |
| OAF | CAR | CAX | N | 179.9° | 180.0° |
| OAF | CAR | N | CA | 2.9° | 0.0° |
| OAF | CAR | CAX | CAB | 97.3° | 0.0° |
| OAF | CAR | CAX | CAC | 142.3° | 120.0° |
| OAF | CAR | N | H10 | 177.1° | 180.0° |
| NAW | NAN | CAL | CAT | 0.2° | 0.1° |
| NAN | NAW | CAM | H18 | 179.9° | 179.9° |
| NAW | NAN | CAL | H19 | 179.8° | 179.8° |
| NAN | NAW | CAA | H20 | 0.0° | 89.8° |
| NAN | NAW | CAA | H21 | 120.0° | 30.2° |
| NAN | NAW | CAA | H22 | 120.0° | 150.1° |
| CAK | CAI | CAS | H15 | 180.0° | 179.9° |
| CAI | CAK | CAU | H14 | 180.0° | 179.9° |
| CAK | CAI | CAS | CAT | 179.8° | 180.0° |
| CAK | CAI | CAS | CAH | 0.2° | 0.2° |
| CAI | CAK | CAU | CA | 179.9° | 180.0° |
| CAI | CAK | CAU | CAJ | 0.1° | 0.3° |
| CAS | CAI | CAK | CAU | 0.0° | 0.1° |
| CAI | CAS | CAT | CAH | 179.6° | 179.7° |
| CAI | CAS | CAT | CAL | 165.4° | 0.0° |
| CAI | CAS | CAH | CAJ | 0.2° | 0.3° |
| CAS | CAI | CAK | H14 | 180.0° | 180.0° |
| CAI | CAS | CAH | H17 | 179.8° | 179.8° |
| CAK | CAU | CA | CAJ | 179.8° | 179.7° |
| CAK | CAU | CA | N | 159.3° | 39.7° |
| CAK | CAU | CA | C | 79.5° | 80.3° |
| CAK | CAU | CAJ | CAH | 0.0° | 0.2° |
| CAK | CAU | CA | H11 | 38.6° | 159.7° |
| CAU | CAK | CAI | H15 | 180.0° | 180.0° |
| CAK | CAU | CAJ | H16 | 180.0° | 179.7° |
| CAD | CAX | CAR | CAB | 120.9° | 120.0° |
| CAD | CAX | CAR | CAC | 118.8° | 120.0° |
| CAD | CAX | CAR | N | 156.3° | 60.0° |
| CAD | CAX | CAB | CAC | 119.5° | 120.0° |
| CAD | CAX | CAB | H1 | 180.0° | 179.9° |
| CAD | CAX | CAB | H2 | 60.0° | 60.0° |
| CAD | CAX | CAB | H3 | 60.0° | 60.1° |
| CAD | CAX | CAC | H4 | 180.0° | 59.9° |
| CAD | CAX | CAC | H5 | 60.0° | 60.0° |
| CAD | CAX | CAC | H6 | 60.0° | 180.0° |
| CAX | CAD | H7 | H8 | 120.0° | 119.9° |
| CAX | CAD | H7 | H9 | 120.0° | 120.0° |
| CAX | CAD | H8 | H9 | 120.0° | 119.9° |
| CAS | CAT | CAL | NAN | 179.7° | 180.0° |
| CAT | CAS | CAH | CAJ | 179.8° | 179.9° |
| CAT | CAS | CAI | H15 | 0.3° | 0.1° |
| CAT | CAS | CAH | H17 | 0.3° | 0.1° |
| CAS | CAT | CAM | H18 | 0.3° | 0.1° |
| CAS | CAT | CAL | H19 | 0.3° | 0.1° |
| CAL | CAT | CAS | CAH | 15.0° | 179.7° |
| CAT | CAL | NAN | H19 | 180.0° | 179.8° |
| CAL | CAT | CAM | H18 | 179.8° | 179.8° |
| CAS | CAH | CAJ | CAU | 0.1° | 0.1° |
| CAS | CAH | CAJ | H17 | 180.0° | 179.9° |
| CAH | CAS | CAI | H15 | 179.9° | 179.7° |
| CAS | CAH | CAJ | H16 | 179.9° | 180.0° |
| CAX | CAR | N | CA | 177.0° | 180.0° |
| CAR | CAX | CAB | CAC | 120.0° | 120.0° |
| CAR | CAX | CAB | H1 | 59.5° | 60.0° |
| CAR | CAX | CAB | H2 | 179.6° | 60.0° |
| CAR | CAX | CAB | H3 | 60.5° | 180.0° |
| CAR | CAX | CAC | H4 | 60.9° | 180.0° |
| CAR | CAX | CAC | H5 | 59.1° | 60.0° |
| CAR | CAX | CAC | H6 | 179.1° | 60.0° |
| CAR | CAX | CAD | H7 | 180.0° | 60.0° |
| CAR | CAX | CAD | H8 | 60.0° | 60.0° |
| CAR | CAX | CAD | H9 | 60.0° | 180.0° |
| CAX | CAR | N | H10 | 3.0° | 0.0° |
| CAR | N | CA | CAU | 91.9° | 155.0° |
| CAR | N | CA | H10 | 180.0° | 180.0° |
| CAR | N | CA | C | 144.9° | 85.1° |
| N | CAR | CAX | CAB | 82.8° | 180.0° |
| N | CAR | CAX | CAC | 37.6° | 60.0° |
| CAR | N | CA | H11 | 29.4° | 35.0° |
| CAU | CA | N | C | 123.2° | 119.9° |
| CAU | CA | N | H11 | 121.2° | 120.0° |
| CAU | CA | C | H11 | 119.2° | 120.0° |
| CA | CAU | CAJ | CAH | 179.9° | 179.9° |
| CAU | CA | C | NAO | 116.7° | 60.0° |
| CAU | CA | C | O | 65.6° | 120.1° |
| CAU | CA | N | H10 | 88.1° | 25.0° |
| CA | CAU | CAK | H14 | 0.1° | 0.0° |
| CA | CAU | CAJ | H16 | 0.2° | 0.0° |
| CAJ | CAU | CA | N | 20.5° | 140.0° |
| CAJ | CAU | CA | C | 100.6° | 100.0° |
| CAU | CAJ | CAH | H16 | 180.0° | 179.9° |
| CAJ | CAU | CA | H11 | 141.2° | 20.0° |
| CAJ | CAU | CAK | H14 | 179.9° | 179.7° |
| CAU | CAJ | CAH | H17 | 179.9° | 180.0° |
| N | CA | C | H11 | 116.0° | 120.0° |
| N | CA | C | NAO | 118.5° | 180.0° |
| N | CA | C | O | 59.2° | 0.1° |
| CA | C | NAO | O | 177.6° | 179.9° |
| CA | C | NAO | OAG | 178.9° | 179.9° |
| C | CA | N | H10 | 35.1° | 95.0° |
| CA | C | NAO | H12 | 1.2° | 0.0° |
| CAX | CAB | H1 | H2 | 120.0° | 120.0° |
| CAX | CAB | H1 | H3 | 120.0° | 120.0° |
| CAX | CAB | H2 | H3 | 120.0° | 120.1° |
| CAB | CAX | CAC | H4 | 59.7° | 60.0° |
| CAB | CAX | CAC | H5 | 179.8° | 180.0° |
| CAB | CAX | CAC | H6 | 60.3° | 60.0° |
| CAB | CAX | CAD | H7 | 59.0° | 60.0° |
| CAB | CAX | CAD | H8 | 179.0° | 180.0° |
| CAB | CAX | CAD | H9 | 61.0° | 60.1° |
| CAC | CAX | CAB | H1 | 60.5° | 60.0° |
| CAC | CAX | CAB | H2 | 59.5° | 180.0° |
| CAC | CAX | CAB | H3 | 179.5° | 60.0° |
| CAX | CAC | H4 | H5 | 120.0° | 120.0° |
| CAX | CAC | H4 | H6 | 120.0° | 120.1° |
| CAX | CAC | H5 | H6 | 120.0° | 120.1° |
| CAC | CAX | CAD | H7 | 61.0° | 180.0° |
| CAC | CAX | CAD | H8 | 59.0° | 60.0° |
| CAC | CAX | CAD | H9 | 179.0° | 59.9° |
| C | NAO | OAG | H12 | 180.0° | 179.9° |
| NAO | C | CA | H11 | 2.5° | 60.0° |
| C | NAO | OAG | H13 | 0.6° | 180.0° |
| OAG | NAO | C | O | 1.3° | 0.0° |
| O | C | CA | H11 | 175.2° | 120.0° |
| O | C | NAO | H12 | 178.8° | 179.9° |
| H1 | CAB | H2 | H3 | 120.0° | 120.0° |
| H4 | CAC | H5 | H6 | 120.0° | 120.0° |
| H7 | CAD | H8 | H9 | 120.0° | 120.1° |
| H10 | N | CA | H11 | 150.6° | 145.0° |
| H12 | NAO | OAG | H13 | 179.5° | 0.1° |
| H14 | CAK | CAI | H15 | 0.0° | 0.1° |
| H16 | CAJ | CAH | H17 | 0.1° | 0.1° |
| H20 | CAA | H21 | H22 | 119.9° | 120.1° |
