PKS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAY | CAX | sing | 1.51Å | 1.55Å | |
CAX | CAW | doub | 1.31Å | 1.35Å | |
CAW | CAZ | sing | 1.51Å | 1.54Å | |
CAW | CAV | sing | 1.51Å | 1.57Å | |
OBA | CAV | sing | 1.43Å | 1.42Å | |
CAV | CAU | sing | 1.53Å | 1.54Å | |
CBB | CAU | sing | 1.53Å | 1.54Å | |
CAU | CAS | sing | 1.51Å | 1.50Å | |
CAS | CAR | doub | 1.33Å | 1.36Å | |
CAO | CAM | sing | 1.51Å | 1.55Å | |
CAR | CAQ | sing | 1.47Å | 1.53Å | |
CAR | CAT | sing | 1.51Å | 1.55Å | |
CAK | CAL | sing | 1.51Å | 1.54Å | |
CAK | CAE | sing | 1.51Å | 1.58Å | |
CAQ | CAP | doub | 1.33Å | 1.33Å | |
CAM | CAL | doub | 1.31Å | 1.39Å | |
CAM | CAN | sing | 1.51Å | 1.53Å | |
CAE | NAD | doub | 1.32Å | 1.37Å | Aromatic |
CAE | CAF | sing | 1.38Å | 1.42Å | Aromatic |
CAP | CAN | sing | 1.51Å | 1.52Å | |
CAJ | CAF | sing | 1.51Å | 1.52Å | |
NAD | CAC | sing | 1.32Å | 1.37Å | Aromatic |
CAF | CAA | doub | 1.39Å | 1.37Å | Aromatic |
CAC | OAH | sing | 1.36Å | 1.41Å | |
CAC | CAB | doub | 1.39Å | 1.41Å | Aromatic |
CAA | CAB | sing | 1.39Å | 1.38Å | Aromatic |
CAA | OAG | sing | 1.36Å | 1.39Å | |
OAH | CAI | sing | 1.43Å | 1.42Å | |
CBB | H1 | sing | 1.09Å | 1.10Å | |
CBB | H2 | sing | 1.09Å | 1.10Å | |
CBB | H3 | sing | 1.09Å | 1.10Å | |
CAB | H4 | sing | 1.08Å | 1.08Å | |
OBA | H5 | sing | 0.97Å | 0.95Å | |
CAV | H6 | sing | 1.09Å | 1.10Å | |
CAX | H7 | sing | 1.08Å | 1.08Å | |
CAY | H8 | sing | 1.09Å | 1.10Å | |
CAY | H9 | sing | 1.09Å | 1.10Å | |
CAY | H10 | sing | 1.09Å | 1.10Å | |
CAZ | H11 | sing | 1.09Å | 1.10Å | |
CAZ | H12 | sing | 1.09Å | 1.10Å | |
CAZ | H13 | sing | 1.09Å | 1.10Å | |
CAU | H14 | sing | 1.09Å | 1.10Å | |
CAS | H15 | sing | 1.08Å | 1.08Å | |
CAT | H16 | sing | 1.09Å | 1.10Å | |
CAT | H17 | sing | 1.09Å | 1.10Å | |
CAT | H18 | sing | 1.09Å | 1.10Å | |
CAQ | H19 | sing | 1.08Å | 1.08Å | |
CAP | H21 | sing | 1.08Å | 1.08Å | |
CAN | H23 | sing | 1.09Å | 1.10Å | |
CAN | H24 | sing | 1.09Å | 1.10Å | |
CAO | H25 | sing | 1.09Å | 1.10Å | |
CAO | H26 | sing | 1.09Å | 1.10Å | |
CAO | H27 | sing | 1.09Å | 1.10Å | |
CAL | H28 | sing | 1.08Å | 1.08Å | |
CAK | H29 | sing | 1.09Å | 1.10Å | |
CAK | H30 | sing | 1.09Å | 1.10Å | |
CAJ | H31 | sing | 1.09Å | 1.10Å | |
CAJ | H32 | sing | 1.09Å | 1.10Å | |
CAJ | H33 | sing | 1.09Å | 1.10Å | |
CAI | H34 | sing | 1.09Å | 1.10Å | |
CAI | H35 | sing | 1.09Å | 1.10Å | |
CAI | H36 | sing | 1.09Å | 1.10Å | |
OAG | H37 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAY | CAX | CAW | 121.8° | 120.0° |
CAY | CAX | H7 | 119.1° | 120.0° |
CAX | CAY | H8 | 109.5° | 109.5° |
CAX | CAY | H9 | 109.5° | 109.5° |
CAX | CAY | H10 | 109.4° | 109.5° |
CAX | CAW | CAZ | 118.1° | 120.0° |
CAX | CAW | CAV | 122.3° | 120.0° |
CAW | CAX | H7 | 119.1° | 120.0° |
CAZ | CAW | CAV | 119.6° | 120.0° |
CAW | CAZ | H11 | 109.5° | 109.5° |
CAW | CAZ | H12 | 109.5° | 109.5° |
CAW | CAZ | H13 | 109.4° | 109.5° |
CAW | CAV | OBA | 114.1° | 109.5° |
CAW | CAV | CAU | 116.4° | 109.5° |
CAW | CAV | H6 | 106.4° | 109.4° |
OBA | CAV | CAU | 104.7° | 109.5° |
CAV | OBA | H5 | 109.5° | 113.9° |
OBA | CAV | H6 | 108.2° | 109.4° |
CAV | CAU | CBB | 114.0° | 109.5° |
CAV | CAU | CAS | 109.7° | 109.5° |
CAU | CAV | H6 | 106.7° | 109.5° |
CAV | CAU | H14 | 108.6° | 109.5° |
CBB | CAU | CAS | 106.6° | 109.5° |
CAU | CBB | H1 | 109.5° | 109.4° |
CAU | CBB | H2 | 109.5° | 109.5° |
CAU | CBB | H3 | 109.5° | 109.5° |
CBB | CAU | H14 | 108.6° | 109.5° |
CAU | CAS | CAR | 120.7° | 120.0° |
CAS | CAU | H14 | 109.2° | 109.4° |
CAU | CAS | H15 | 119.6° | 120.0° |
CAS | CAR | CAQ | 113.5° | 120.0° |
CAS | CAR | CAT | 124.5° | 120.0° |
CAR | CAS | H15 | 119.6° | 120.0° |
CAO | CAM | CAL | 124.2° | 120.0° |
CAO | CAM | CAN | 122.7° | 120.0° |
CAM | CAO | H25 | 109.5° | 109.5° |
CAM | CAO | H26 | 109.5° | 109.5° |
CAM | CAO | H27 | 109.5° | 109.5° |
CAQ | CAR | CAT | 121.8° | 120.0° |
CAR | CAQ | CAP | 121.7° | 120.0° |
CAR | CAQ | H19 | 119.2° | 120.0° |
CAR | CAT | H16 | 109.5° | 109.5° |
CAR | CAT | H17 | 109.4° | 109.4° |
CAR | CAT | H18 | 109.5° | 109.5° |
CAL | CAK | CAE | 105.3° | 109.5° |
CAK | CAL | CAM | 124.7° | 120.0° |
CAK | CAL | H28 | 117.7° | 120.0° |
CAL | CAK | H29 | 110.5° | 109.5° |
CAL | CAK | H30 | 110.5° | 109.5° |
CAK | CAE | NAD | 115.0° | 119.6° |
CAK | CAE | CAF | 125.7° | 119.5° |
CAE | CAK | H29 | 110.5° | 109.5° |
CAE | CAK | H30 | 110.5° | 109.4° |
CAQ | CAP | CAN | 110.4° | 120.0° |
CAP | CAQ | H19 | 119.1° | 120.0° |
CAQ | CAP | H21 | 124.8° | 120.0° |
CAL | CAM | CAN | 113.0° | 120.0° |
CAM | CAL | H28 | 117.6° | 120.0° |
CAM | CAN | CAP | 110.6° | 109.5° |
CAM | CAN | H23 | 109.2° | 109.5° |
CAM | CAN | H24 | 109.2° | 109.5° |
NAD | CAE | CAF | 119.3° | 120.9° |
CAE | NAD | CAC | 121.0° | 121.8° |
CAE | CAF | CAJ | 125.6° | 120.4° |
CAE | CAF | CAA | 118.7° | 119.2° |
CAN | CAP | H21 | 124.8° | 120.0° |
CAP | CAN | H23 | 109.2° | 109.4° |
CAP | CAN | H24 | 109.2° | 109.4° |
CAJ | CAF | CAA | 115.7° | 120.4° |
CAF | CAJ | H31 | 109.5° | 109.5° |
CAF | CAJ | H32 | 109.5° | 109.4° |
CAF | CAJ | H33 | 109.5° | 109.5° |
NAD | CAC | OAH | 115.8° | 119.7° |
NAD | CAC | CAB | 121.0° | 120.7° |
CAF | CAA | CAB | 122.9° | 118.4° |
CAF | CAA | OAG | 116.6° | 120.8° |
OAH | CAC | CAB | 123.2° | 119.7° |
CAC | OAH | CAI | 115.2° | 117.0° |
CAC | CAB | CAA | 117.1° | 119.1° |
CAC | CAB | H4 | 121.5° | 120.5° |
CAB | CAA | OAG | 120.5° | 120.8° |
CAA | CAB | H4 | 121.4° | 120.4° |
CAA | OAG | H37 | 109.5° | 114.0° |
OAH | CAI | H34 | 109.5° | 109.5° |
OAH | CAI | H35 | 109.5° | 109.5° |
OAH | CAI | H36 | 109.5° | 109.5° |
H1 | CBB | H2 | 109.5° | 109.5° |
H1 | CBB | H3 | 109.5° | 109.4° |
H2 | CBB | H3 | 109.4° | 109.5° |
H8 | CAY | H9 | 109.5° | 109.5° |
H8 | CAY | H10 | 109.5° | 109.5° |
H9 | CAY | H10 | 109.5° | 109.4° |
H11 | CAZ | H12 | 109.4° | 109.5° |
H11 | CAZ | H13 | 109.5° | 109.5° |
H12 | CAZ | H13 | 109.5° | 109.4° |
H16 | CAT | H17 | 109.5° | 109.5° |
H16 | CAT | H18 | 109.4° | 109.5° |
H17 | CAT | H18 | 109.5° | 109.5° |
H23 | CAN | H24 | 109.5° | 109.5° |
H25 | CAO | H26 | 109.5° | 109.5° |
H25 | CAO | H27 | 109.5° | 109.4° |
H26 | CAO | H27 | 109.5° | 109.5° |
H29 | CAK | H30 | 109.4° | 109.5° |
H31 | CAJ | H32 | 109.5° | 109.5° |
H31 | CAJ | H33 | 109.4° | 109.5° |
H32 | CAJ | H33 | 109.4° | 109.5° |
H34 | CAI | H35 | 109.5° | 109.4° |
H34 | CAI | H36 | 109.5° | 109.4° |
H35 | CAI | H36 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAY | CAX | CAW | H7 | 180.0° | 180.0° |
CAY | CAX | CAW | CAZ | 0.2° | 0.0° |
CAY | CAX | CAW | CAV | 179.5° | 180.0° |
CAX | CAY | H8 | H9 | 120.0° | 120.0° |
CAX | CAY | H8 | H10 | 120.0° | 120.0° |
CAX | CAY | H9 | H10 | 120.0° | 120.0° |
CAX | CAW | CAZ | CAV | 179.7° | 180.0° |
CAX | CAW | CAV | OBA | 28.3° | 124.9° |
CAX | CAW | CAV | CAU | 93.8° | 115.0° |
CAX | CAW | CAV | H6 | 147.5° | 5.0° |
CAW | CAX | CAY | H8 | 180.0° | 180.0° |
CAW | CAX | CAY | H9 | 60.0° | 60.0° |
CAW | CAX | CAY | H10 | 60.0° | 60.0° |
CAX | CAW | CAZ | H11 | 180.0° | 90.0° |
CAX | CAW | CAZ | H12 | 60.0° | 30.0° |
CAX | CAW | CAZ | H13 | 60.0° | 150.0° |
CAZ | CAW | CAV | OBA | 151.4° | 55.0° |
CAZ | CAW | CAV | CAU | 86.5° | 65.0° |
CAZ | CAW | CAV | H6 | 32.2° | 175.0° |
CAZ | CAW | CAX | H7 | 179.8° | 180.0° |
CAW | CAZ | H11 | H12 | 120.0° | 120.0° |
CAW | CAZ | H11 | H13 | 120.0° | 120.0° |
CAW | CAZ | H12 | H13 | 120.0° | 120.0° |
CAW | CAV | OBA | CAU | 128.3° | 120.1° |
CAW | CAV | OBA | H6 | 118.2° | 120.0° |
CAW | CAV | CAU | H6 | 118.5° | 120.0° |
CAW | CAV | CAU | CBB | 63.9° | 60.0° |
CAW | CAV | CAU | CAS | 55.5° | 180.0° |
CAW | CAV | OBA | H5 | 180.0° | 60.0° |
CAV | CAW | CAX | H7 | 0.5° | 0.0° |
CAV | CAW | CAZ | H11 | 0.3° | 90.0° |
CAV | CAW | CAZ | H12 | 119.7° | 150.0° |
CAV | CAW | CAZ | H13 | 120.3° | 30.0° |
CAW | CAV | CAU | H14 | 174.8° | 60.0° |
OBA | CAV | CAU | H6 | 114.6° | 120.0° |
OBA | CAV | CAU | CBB | 63.0° | 180.0° |
OBA | CAV | CAU | CAS | 177.6° | 59.9° |
OBA | CAV | CAU | H14 | 58.3° | 60.0° |
CAV | CAU | CBB | CAS | 121.1° | 120.0° |
CAV | CAU | CBB | H14 | 121.3° | 120.0° |
CAV | CAU | CAS | H14 | 118.9° | 120.0° |
CAV | CAU | CAS | CAR | 96.9° | 121.4° |
CAV | CAU | CBB | H1 | 180.0° | 179.9° |
CAV | CAU | CBB | H2 | 60.0° | 60.0° |
CAV | CAU | CBB | H3 | 60.0° | 60.0° |
CAU | CAV | OBA | H5 | 51.7° | 60.0° |
CAV | CAU | CAS | H15 | 83.1° | 58.6° |
CBB | CAU | CAS | H14 | 117.2° | 120.0° |
CBB | CAU | CAS | CAR | 139.2° | 118.6° |
CAU | CBB | H1 | H2 | 120.0° | 120.0° |
CAU | CBB | H1 | H3 | 120.0° | 119.9° |
CAU | CBB | H2 | H3 | 120.0° | 120.0° |
CBB | CAU | CAV | H6 | 177.6° | 60.0° |
CBB | CAU | CAS | H15 | 40.8° | 61.4° |
CAU | CAS | CAR | H15 | 180.0° | 180.0° |
CAU | CAS | CAR | CAQ | 178.8° | 173.3° |
CAU | CAS | CAR | CAT | 2.1° | 6.7° |
CAS | CAU | CBB | H1 | 58.9° | 60.0° |
CAS | CAU | CBB | H2 | 61.1° | 60.0° |
CAS | CAU | CBB | H3 | 178.9° | 180.0° |
CAS | CAU | CAV | H6 | 63.0° | 60.0° |
CAS | CAR | CAQ | CAT | 176.8° | 180.0° |
CAS | CAR | CAQ | CAP | 148.7° | 179.9° |
CAR | CAS | CAU | H14 | 22.0° | 1.4° |
CAS | CAR | CAT | H16 | 180.0° | 85.0° |
CAS | CAR | CAT | H17 | 60.0° | 155.0° |
CAS | CAR | CAT | H18 | 60.0° | 35.0° |
CAS | CAR | CAQ | H19 | 31.3° | 0.0° |
CAO | CAM | CAL | CAK | 0.9° | 6.5° |
CAO | CAM | CAL | CAN | 179.8° | 179.9° |
CAO | CAM | CAN | CAP | 6.2° | 85.0° |
CAO | CAM | CAN | H23 | 114.0° | 155.1° |
CAO | CAM | CAN | H24 | 126.4° | 35.0° |
CAM | CAO | H25 | H26 | 120.0° | 120.0° |
CAM | CAO | H25 | H27 | 120.0° | 120.0° |
CAM | CAO | H26 | H27 | 120.0° | 120.1° |
CAO | CAM | CAL | H28 | 179.2° | 173.6° |
CAR | CAQ | CAP | H19 | 180.0° | 179.9° |
CAR | CAQ | CAP | CAN | 179.8° | 180.0° |
CAQ | CAR | CAS | H15 | 1.3° | 6.7° |
CAQ | CAR | CAT | H16 | 3.6° | 95.0° |
CAQ | CAR | CAT | H17 | 116.5° | 25.0° |
CAQ | CAR | CAT | H18 | 123.5° | 145.0° |
CAR | CAQ | CAP | H21 | 0.2° | 0.0° |
CAT | CAR | CAQ | CAP | 34.5° | 0.0° |
CAT | CAR | CAS | H15 | 178.0° | 173.3° |
CAR | CAT | H16 | H17 | 120.0° | 120.0° |
CAR | CAT | H16 | H18 | 120.0° | 120.0° |
CAR | CAT | H17 | H18 | 120.0° | 120.0° |
CAT | CAR | CAQ | H19 | 145.5° | 180.0° |
CAL | CAK | CAE | H29 | 119.4° | 120.0° |
CAL | CAK | CAE | H30 | 119.3° | 120.0° |
CAK | CAL | CAM | H28 | 180.0° | 179.9° |
CAK | CAL | CAM | CAN | 178.9° | 173.6° |
CAL | CAK | CAE | NAD | 98.8° | 92.7° |
CAL | CAK | CAE | CAF | 82.3° | 88.2° |
CAL | CAK | H29 | H30 | 121.9° | 120.0° |
CAE | CAK | CAL | CAM | 133.8° | 126.9° |
CAK | CAE | NAD | CAF | 179.0° | 179.1° |
CAK | CAE | CAF | CAJ | 0.4° | 0.9° |
CAK | CAE | NAD | CAC | 179.7° | 180.0° |
CAK | CAE | CAF | CAA | 179.6° | 179.7° |
CAE | CAK | CAL | H28 | 46.2° | 53.1° |
CAE | CAK | H29 | H30 | 121.9° | 120.0° |
CAQ | CAP | CAN | CAM | 86.3° | 125.0° |
CAQ | CAP | CAN | H21 | 180.0° | 179.9° |
CAQ | CAP | CAN | H23 | 153.5° | 115.0° |
CAQ | CAP | CAN | H24 | 33.9° | 4.9° |
CAL | CAM | CAN | CAP | 174.1° | 95.0° |
CAL | CAM | CAN | H23 | 65.8° | 25.0° |
CAL | CAM | CAN | H24 | 53.9° | 145.1° |
CAL | CAM | CAO | H25 | 180.0° | 85.5° |
CAL | CAM | CAO | H26 | 60.0° | 154.5° |
CAL | CAM | CAO | H27 | 60.0° | 34.5° |
CAM | CAL | CAK | H29 | 14.5° | 113.1° |
CAM | CAL | CAK | H30 | 106.8° | 6.9° |
CAM | CAN | CAP | H23 | 120.2° | 120.0° |
CAM | CAN | CAP | H24 | 120.2° | 120.0° |
CAM | CAN | CAP | H21 | 93.7° | 55.0° |
CAM | CAN | H23 | H24 | 119.5° | 120.0° |
CAN | CAM | CAO | H25 | 0.3° | 94.6° |
CAN | CAM | CAO | H26 | 120.3° | 25.4° |
CAN | CAM | CAO | H27 | 119.7° | 145.4° |
CAN | CAM | CAL | H28 | 1.1° | 6.4° |
NAD | CAE | CAF | CAJ | 179.3° | 180.0° |
NAD | CAE | CAF | CAA | 0.7° | 0.6° |
CAE | NAD | CAC | OAH | 179.9° | 179.4° |
CAE | NAD | CAC | CAB | 0.2° | 0.7° |
NAD | CAE | CAK | H29 | 141.9° | 147.3° |
NAD | CAE | CAK | H30 | 20.6° | 27.3° |
CAE | CAF | CAJ | CAA | 180.0° | 179.4° |
CAF | CAE | NAD | CAC | 0.7° | 0.9° |
CAE | CAF | CAA | CAB | 0.2° | 0.0° |
CAE | CAF | CAA | OAG | 180.0° | 179.7° |
CAF | CAE | CAK | H29 | 37.1° | 31.8° |
CAF | CAE | CAK | H30 | 158.4° | 151.8° |
CAE | CAF | CAJ | H31 | 90.0° | 87.1° |
CAE | CAF | CAJ | H32 | 150.0° | 152.9° |
CAE | CAF | CAJ | H33 | 30.0° | 32.9° |
CAN | CAP | CAQ | H19 | 0.2° | 0.1° |
CAP | CAN | H23 | H24 | 119.5° | 120.0° |
CAJ | CAF | CAA | CAB | 179.8° | 179.5° |
CAJ | CAF | CAA | OAG | 0.0° | 0.3° |
CAF | CAJ | H31 | H32 | 120.0° | 119.9° |
CAF | CAJ | H31 | H33 | 120.0° | 120.0° |
CAF | CAJ | H32 | H33 | 120.0° | 120.0° |
NAD | CAC | OAH | CAB | 179.6° | 179.9° |
NAD | CAC | CAB | CAA | 0.2° | 0.0° |
NAD | CAC | OAH | CAI | 163.5° | 0.0° |
NAD | CAC | CAB | H4 | 179.8° | 180.0° |
CAF | CAA | CAB | CAC | 0.2° | 0.3° |
CAF | CAA | CAB | OAG | 179.7° | 179.7° |
CAF | CAA | CAB | H4 | 179.8° | 179.7° |
CAA | CAF | CAJ | H31 | 90.0° | 92.3° |
CAA | CAF | CAJ | H32 | 30.0° | 27.6° |
CAA | CAF | CAJ | H33 | 150.0° | 147.6° |
CAF | CAA | OAG | H37 | 180.0° | 90.2° |
OAH | CAC | CAB | CAA | 179.5° | 180.0° |
OAH | CAC | CAB | H4 | 0.5° | 0.0° |
CAC | OAH | CAI | H34 | 180.0° | 60.0° |
CAC | OAH | CAI | H35 | 60.0° | 60.0° |
CAC | OAH | CAI | H36 | 60.0° | 179.9° |
CAC | CAB | CAA | H4 | 180.0° | 180.0° |
CAC | CAB | CAA | OAG | 179.5° | 180.0° |
CAB | CAC | OAH | CAI | 16.2° | 180.0° |
CAB | CAA | OAG | H37 | 0.3° | 90.0° |
OAG | CAA | CAB | H4 | 0.5° | 0.0° |
OAH | CAI | H34 | H35 | 120.0° | 120.0° |
OAH | CAI | H34 | H36 | 120.0° | 120.0° |
OAH | CAI | H35 | H36 | 120.0° | 120.1° |
H1 | CBB | H2 | H3 | 120.0° | 120.0° |
H1 | CBB | CAU | H14 | 58.7° | 59.9° |
H2 | CBB | CAU | H14 | 178.7° | 180.0° |
H3 | CBB | CAU | H14 | 61.3° | 60.0° |
H5 | OBA | CAV | H6 | 61.8° | 180.0° |
H6 | CAV | CAU | H14 | 56.3° | 180.0° |
H7 | CAX | CAY | H8 | 0.0° | 0.0° |
H7 | CAX | CAY | H9 | 120.1° | 120.1° |
H7 | CAX | CAY | H10 | 120.0° | 120.0° |
H8 | CAY | H9 | H10 | 120.0° | 120.0° |
H11 | CAZ | H12 | H13 | 120.0° | 120.0° |
H14 | CAU | CAS | H15 | 158.0° | 178.6° |
H16 | CAT | H17 | H18 | 120.0° | 120.0° |
H19 | CAQ | CAP | H21 | 179.8° | 180.0° |
H21 | CAP | CAN | H23 | 26.5° | 65.0° |
H21 | CAP | CAN | H24 | 146.1° | 175.0° |
H25 | CAO | H26 | H27 | 120.0° | 119.9° |
H28 | CAL | CAK | H29 | 165.5° | 67.0° |
H28 | CAL | CAK | H30 | 73.2° | 173.0° |
H31 | CAJ | H32 | H33 | 120.0° | 120.1° |
H34 | CAI | H35 | H36 | 120.0° | 119.9° |