MKU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAB | CAR | sing | 1.51Å | 1.52Å | |
CAC | CAR | sing | 1.51Å | 1.52Å | |
CAR | CAK | doub | 1.31Å | 1.53Å | |
CAA | OAO | sing | 1.43Å | 1.43Å | |
CAK | CAN | sing | 1.51Å | 1.53Å | |
OAO | CAX | sing | 1.36Å | 1.37Å | |
CAN | CAW | sing | 1.51Å | 1.40Å | |
CAX | CAW | doub | 1.38Å | 1.39Å | Aromatic |
CAX | CAS | sing | 1.40Å | 1.38Å | Aromatic |
CAW | CBC | sing | 1.40Å | 1.43Å | Aromatic |
OAG | CAS | sing | 1.36Å | 1.37Å | |
OAF | CAY | doub | 1.22Å | 1.23Å | |
CAS | CAL | doub | 1.38Å | 1.39Å | Aromatic |
CBC | CAY | sing | 1.48Å | 1.41Å | |
CBC | CAZ | doub | 1.40Å | 1.41Å | Aromatic |
CAY | CBB | sing | 1.47Å | 1.40Å | |
CAL | CAZ | sing | 1.39Å | 1.39Å | Aromatic |
CAZ | OAQ | sing | 1.35Å | 1.37Å | |
OAH | CAT | sing | 1.36Å | 1.36Å | |
CBB | CAT | sing | 1.40Å | 1.40Å | Aromatic |
CBB | CBA | doub | 1.41Å | 1.39Å | Aromatic |
CAT | CAV | doub | 1.39Å | 1.39Å | Aromatic |
OAQ | CBA | sing | 1.35Å | 1.38Å | |
CBA | CAM | sing | 1.39Å | 1.40Å | Aromatic |
CAV | CAI | sing | 1.51Å | 1.38Å | |
CAV | CAU | sing | 1.39Å | 1.39Å | Aromatic |
CAI | CAJ | sing | 1.53Å | 1.39Å | |
CAM | CAU | doub | 1.39Å | 1.41Å | Aromatic |
CAU | OAP | sing | 1.36Å | 1.37Å | |
CAJ | CBD | sing | 1.53Å | 1.41Å | |
OAP | CBD | sing | 1.43Å | 1.47Å | |
CBD | CAE | sing | 1.53Å | 1.54Å | |
CBD | CAD | sing | 1.53Å | 1.53Å | |
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 | |
CAK | H7 | sing | 1.08Å | 1.08Å | |
CAN | H8 | sing | 1.09Å | 1.10Å | |
CAN | H9 | sing | 1.09Å | 1.10Å | |
OAH | H10 | sing | 0.97Å | 0.95Å | |
CAI | H11 | sing | 1.09Å | 1.10Å | |
CAI | H12 | sing | 1.09Å | 1.10Å | |
CAJ | H13 | sing | 1.09Å | 1.10Å | |
CAJ | H14 | sing | 1.09Å | 1.10Å | |
CAD | H15 | sing | 1.09Å | 1.10Å | |
CAD | H16 | sing | 1.09Å | 1.10Å | |
CAD | H17 | sing | 1.09Å | 1.10Å | |
CAE | H18 | sing | 1.09Å | 1.10Å | |
CAE | H19 | sing | 1.09Å | 1.10Å | |
CAE | H20 | sing | 1.09Å | 1.10Å | |
CAM | H21 | sing | 1.08Å | 1.08Å | |
CAL | H22 | sing | 1.08Å | 1.08Å | |
OAG | H23 | sing | 0.97Å | 0.95Å | |
CAA | H24 | sing | 1.09Å | 1.10Å | |
CAA | H25 | sing | 1.09Å | 1.10Å | |
CAA | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAB | CAR | CAC | 119.6° | 120.0° |
CAB | CAR | CAK | 120.9° | 120.0° |
CAR | CAB | H1 | 109.5° | 109.5° |
CAR | CAB | H2 | 109.5° | 109.5° |
CAR | CAB | H3 | 109.5° | 109.5° |
CAC | CAR | CAK | 119.5° | 120.0° |
CAR | CAC | H4 | 109.5° | 109.5° |
CAR | CAC | H5 | 109.5° | 109.4° |
CAR | CAC | H6 | 109.5° | 109.5° |
CAR | CAK | CAN | 116.8° | 120.0° |
CAR | CAK | H7 | 121.6° | 120.0° |
CAA | OAO | CAX | 106.0° | 117.0° |
OAO | CAA | H24 | 109.5° | 109.4° |
OAO | CAA | H25 | 109.4° | 109.5° |
OAO | CAA | H26 | 109.5° | 109.5° |
CAK | CAN | CAW | 111.8° | 109.5° |
CAN | CAK | H7 | 121.6° | 120.0° |
CAK | CAN | H8 | 108.9° | 109.4° |
CAK | CAN | H9 | 108.9° | 109.4° |
OAO | CAX | CAW | 118.5° | 120.0° |
OAO | CAX | CAS | 119.3° | 120.0° |
CAN | CAW | CAX | 114.8° | 120.2° |
CAN | CAW | CBC | 126.3° | 120.2° |
CAW | CAN | H8 | 108.9° | 109.5° |
CAW | CAN | H9 | 108.9° | 109.5° |
CAW | CAX | CAS | 122.1° | 119.9° |
CAX | CAW | CBC | 118.9° | 119.6° |
CAX | CAS | OAG | 116.4° | 119.7° |
CAX | CAS | CAL | 119.8° | 120.6° |
CAW | CBC | CAY | 123.6° | 120.9° |
CAW | CBC | CAZ | 118.4° | 120.6° |
OAG | CAS | CAL | 123.8° | 119.6° |
CAS | OAG | H23 | 109.5° | 114.0° |
OAF | CAY | CBC | 119.8° | 122.1° |
OAF | CAY | CBB | 120.6° | 122.0° |
CAS | CAL | CAZ | 119.6° | 120.1° |
CAS | CAL | H22 | 120.2° | 120.0° |
CAY | CBC | CAZ | 117.9° | 118.4° |
CBC | CAY | CBB | 119.6° | 115.9° |
CBC | CAZ | CAL | 121.2° | 119.1° |
CBC | CAZ | OAQ | 119.7° | 121.0° |
CAY | CBB | CAT | 122.1° | 121.1° |
CAY | CBB | CBA | 120.6° | 118.5° |
CAL | CAZ | OAQ | 119.2° | 119.9° |
CAZ | CAL | H22 | 120.2° | 119.9° |
CAZ | OAQ | CBA | 122.1° | 121.8° |
OAH | CAT | CBB | 119.3° | 120.1° |
OAH | CAT | CAV | 117.0° | 120.1° |
CAT | OAH | H10 | 109.5° | 114.0° |
CAT | CBB | CBA | 117.3° | 120.4° |
CBB | CAT | CAV | 123.7° | 119.8° |
CBB | CBA | OAQ | 117.8° | 121.1° |
CBB | CBA | CAM | 120.8° | 118.9° |
CAT | CAV | CAI | 118.3° | 118.6° |
CAT | CAV | CAU | 117.7° | 119.9° |
OAQ | CBA | CAM | 121.4° | 120.0° |
CBA | CAM | CAU | 119.9° | 120.6° |
CBA | CAM | H21 | 120.1° | 119.7° |
CAI | CAV | CAU | 121.1° | 121.5° |
CAV | CAI | CAJ | 118.3° | 109.6° |
CAV | CAI | H11 | 107.2° | 109.4° |
CAV | CAI | H12 | 107.2° | 109.5° |
CAV | CAU | CAM | 120.6° | 120.4° |
CAV | CAU | OAP | 117.9° | 121.5° |
CAI | CAJ | CBD | 119.3° | 108.3° |
CAJ | CAI | H11 | 107.2° | 109.4° |
CAJ | CAI | H12 | 107.2° | 109.4° |
CAI | CAJ | H13 | 107.0° | 109.7° |
CAI | CAJ | H14 | 107.0° | 109.7° |
CAM | CAU | OAP | 121.4° | 118.1° |
CAU | CAM | H21 | 120.1° | 119.7° |
CAU | OAP | CBD | 120.6° | 118.0° |
CAJ | CBD | OAP | 113.4° | 108.4° |
CAJ | CBD | CAE | 110.9° | 109.7° |
CAJ | CBD | CAD | 107.4° | 109.7° |
CBD | CAJ | H13 | 107.0° | 109.7° |
CBD | CAJ | H14 | 107.0° | 109.7° |
OAP | CBD | CAE | 107.6° | 109.7° |
OAP | CBD | CAD | 109.8° | 109.7° |
CAE | CBD | CAD | 107.6° | 109.7° |
CBD | CAE | H18 | 109.5° | 109.5° |
CBD | CAE | H19 | 109.4° | 109.4° |
CBD | CAE | H20 | 109.5° | 109.5° |
CBD | CAD | H15 | 109.5° | 109.5° |
CBD | CAD | H16 | 109.4° | 109.5° |
CBD | CAD | H17 | 109.5° | 109.5° |
H1 | CAB | H2 | 109.5° | 109.4° |
H1 | CAB | H3 | 109.5° | 109.4° |
H2 | CAB | H3 | 109.4° | 109.5° |
H4 | CAC | H5 | 109.5° | 109.5° |
H4 | CAC | H6 | 109.4° | 109.5° |
H5 | CAC | H6 | 109.5° | 109.4° |
H8 | CAN | H9 | 109.5° | 109.4° |
H11 | CAI | H12 | 109.5° | 109.4° |
H13 | CAJ | H14 | 109.4° | 109.7° |
H15 | CAD | H16 | 109.5° | 109.5° |
H15 | CAD | H17 | 109.5° | 109.4° |
H16 | CAD | H17 | 109.5° | 109.5° |
H18 | CAE | H19 | 109.5° | 109.4° |
H18 | CAE | H20 | 109.5° | 109.5° |
H19 | CAE | H20 | 109.5° | 109.5° |
H24 | CAA | H25 | 109.5° | 109.4° |
H24 | CAA | H26 | 109.5° | 109.5° |
H25 | CAA | H26 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAB | CAR | CAC | CAK | 177.8° | 180.0° |
CAB | CAR | CAK | CAN | 4.6° | 6.0° |
CAR | CAB | H1 | H2 | 120.0° | 120.0° |
CAR | CAB | H1 | H3 | 120.0° | 120.0° |
CAR | CAB | H2 | H3 | 120.0° | 120.1° |
CAB | CAR | CAC | H4 | 180.0° | 90.0° |
CAB | CAR | CAC | H5 | 60.0° | 150.0° |
CAB | CAR | CAC | H6 | 60.0° | 30.1° |
CAB | CAR | CAK | H7 | 175.4° | 174.0° |
CAC | CAR | CAK | CAN | 177.7° | 174.0° |
CAC | CAR | CAB | H1 | 180.0° | 125.0° |
CAC | CAR | CAB | H2 | 60.0° | 5.0° |
CAC | CAR | CAB | H3 | 60.0° | 115.0° |
CAR | CAC | H4 | H5 | 120.0° | 120.0° |
CAR | CAC | H4 | H6 | 120.0° | 120.0° |
CAR | CAC | H5 | H6 | 120.0° | 119.9° |
CAC | CAR | CAK | H7 | 2.3° | 6.0° |
CAR | CAK | CAN | H7 | 180.0° | 180.0° |
CAR | CAK | CAN | CAW | 148.0° | 126.8° |
CAK | CAR | CAB | H1 | 2.3° | 55.0° |
CAK | CAR | CAB | H2 | 122.3° | 174.9° |
CAK | CAR | CAB | H3 | 117.7° | 65.0° |
CAK | CAR | CAC | H4 | 2.3° | 90.0° |
CAK | CAR | CAC | H5 | 117.8° | 30.0° |
CAK | CAR | CAC | H6 | 122.2° | 150.0° |
CAR | CAK | CAN | H8 | 91.6° | 113.1° |
CAR | CAK | CAN | H9 | 27.7° | 6.8° |
CAA | OAO | CAX | CAW | 50.1° | 90.1° |
CAA | OAO | CAX | CAS | 129.3° | 89.7° |
OAO | CAA | H24 | H25 | 120.0° | 119.9° |
OAO | CAA | H24 | H26 | 120.0° | 120.0° |
OAO | CAA | H25 | H26 | 120.0° | 120.1° |
CAK | CAN | CAW | H8 | 120.3° | 120.0° |
CAK | CAN | CAW | H9 | 120.3° | 120.0° |
CAK | CAN | CAW | CAX | 95.8° | 90.2° |
CAK | CAN | CAW | CBC | 85.3° | 90.0° |
CAK | CAN | H8 | H9 | 118.9° | 119.9° |
OAO | CAX | CAW | CAN | 1.3° | 0.0° |
OAO | CAX | CAW | CAS | 179.4° | 179.8° |
OAO | CAX | CAW | CBC | 179.7° | 179.8° |
OAO | CAX | CAS | OAG | 0.5° | 0.2° |
OAO | CAX | CAS | CAL | 179.2° | 179.9° |
CAX | OAO | CAA | H24 | 180.0° | 180.0° |
CAX | OAO | CAA | H25 | 60.0° | 60.1° |
CAX | OAO | CAA | H26 | 60.0° | 60.0° |
CAN | CAW | CAX | CBC | 179.0° | 179.8° |
CAN | CAW | CAX | CAS | 179.3° | 179.8° |
CAN | CAW | CBC | CAY | 0.9° | 0.6° |
CAN | CAW | CBC | CAZ | 179.4° | 179.7° |
CAW | CAN | CAK | H7 | 32.0° | 53.1° |
CAW | CAN | H8 | H9 | 118.9° | 120.0° |
CAW | CAX | CAS | OAG | 179.9° | 180.0° |
CAW | CAX | CAS | CAL | 0.2° | 0.3° |
CAX | CAW | CBC | CAY | 179.7° | 179.2° |
CAX | CAW | CBC | CAZ | 0.6° | 0.5° |
CAX | CAW | CAN | H8 | 143.8° | 149.8° |
CAX | CAW | CAN | H9 | 24.5° | 29.8° |
CAS | CAX | CAW | CBC | 0.3° | 0.4° |
CAX | CAS | OAG | CAL | 179.7° | 179.8° |
CAX | CAS | CAL | CAZ | 0.4° | 0.2° |
CAX | CAS | CAL | H22 | 179.6° | 179.7° |
CAX | CAS | OAG | H23 | 180.0° | 89.7° |
CAW | CBC | CAY | OAF | 14.2° | 13.1° |
CAW | CBC | CAY | CAZ | 179.7° | 179.7° |
CAW | CBC | CAY | CBB | 168.4° | 167.0° |
CAW | CBC | CAZ | CAL | 0.3° | 0.4° |
CAW | CBC | CAZ | OAQ | 179.8° | 179.2° |
CBC | CAW | CAN | H8 | 35.1° | 30.0° |
CBC | CAW | CAN | H9 | 154.4° | 150.0° |
OAG | CAS | CAL | CAZ | 179.9° | 180.0° |
OAG | CAS | CAL | H22 | 0.1° | 0.0° |
OAF | CAY | CBC | CBB | 177.4° | 180.0° |
OAF | CAY | CBC | CAZ | 165.5° | 167.2° |
OAF | CAY | CBB | CAT | 14.0° | 12.9° |
OAF | CAY | CBB | CBA | 165.8° | 167.2° |
CAS | CAL | CAZ | CBC | 0.2° | 0.3° |
CAS | CAL | CAZ | H22 | 180.0° | 180.0° |
CAS | CAL | CAZ | OAQ | 179.7° | 179.3° |
CAL | CAS | OAG | H23 | 0.3° | 90.0° |
CAY | CBC | CAZ | CAL | 180.0° | 179.3° |
CAY | CBC | CAZ | OAQ | 0.1° | 1.1° |
CBC | CAY | CBB | CAT | 168.6° | 167.1° |
CBC | CAY | CBB | CBA | 11.6° | 12.7° |
CAZ | CBC | CAY | CBB | 11.9° | 12.8° |
CBC | CAZ | CAL | OAQ | 179.9° | 179.7° |
CBC | CAZ | OAQ | CBA | 12.9° | 16.2° |
CBC | CAZ | CAL | H22 | 179.8° | 179.6° |
CAY | CBB | CAT | OAH | 0.0° | 0.9° |
CAY | CBB | CAT | CBA | 179.8° | 179.8° |
CAY | CBB | CAT | CAV | 179.4° | 179.2° |
CAY | CBB | CBA | OAQ | 0.9° | 1.2° |
CAY | CBB | CBA | CAM | 179.4° | 179.1° |
CAL | CAZ | OAQ | CBA | 167.0° | 164.1° |
CAZ | OAQ | CBA | CBB | 13.3° | 16.3° |
CAZ | OAQ | CBA | CAM | 168.2° | 163.9° |
OAQ | CAZ | CAL | H22 | 0.3° | 0.7° |
OAH | CAT | CBB | CAV | 179.4° | 180.0° |
OAH | CAT | CBB | CBA | 179.8° | 179.3° |
OAH | CAT | CAV | CAI | 19.6° | 0.0° |
OAH | CAT | CAV | CAU | 179.4° | 179.9° |
CAT | CBB | CBA | OAQ | 178.9° | 179.0° |
CAT | CBB | CBA | CAM | 0.5° | 0.7° |
CBB | CAT | CAV | CAI | 161.0° | 180.0° |
CBB | CAT | CAV | CAU | 0.1° | 0.1° |
CBB | CAT | OAH | H10 | 5.8° | 90.0° |
CBA | CBB | CAT | CAV | 0.4° | 0.7° |
CBB | CBA | OAQ | CAM | 178.4° | 179.7° |
CBB | CBA | CAM | CAU | 0.2° | 0.3° |
CBB | CBA | CAM | H21 | 179.9° | 179.8° |
CAT | CAV | CAI | CAU | 160.4° | 179.9° |
CAT | CAV | CAI | CAJ | 163.0° | 162.3° |
CAT | CAV | CAU | CAM | 0.4° | 0.3° |
CAT | CAV | CAU | OAP | 179.0° | 179.6° |
CAV | CAT | OAH | H10 | 173.7° | 90.0° |
CAT | CAV | CAI | H11 | 75.7° | 77.7° |
CAT | CAV | CAI | H12 | 41.7° | 42.2° |
OAQ | CBA | CAM | CAU | 178.5° | 179.5° |
OAQ | CBA | CAM | H21 | 1.5° | 0.5° |
CBA | CAM | CAU | CAV | 0.3° | 0.3° |
CBA | CAM | CAU | H21 | 180.0° | 179.9° |
CBA | CAM | CAU | OAP | 178.8° | 179.7° |
CAV | CAI | CAJ | H11 | 121.3° | 120.0° |
CAV | CAI | CAJ | H12 | 121.3° | 120.1° |
CAI | CAV | CAU | CAM | 160.1° | 179.6° |
CAI | CAV | CAU | OAP | 18.5° | 0.5° |
CAV | CAI | CAJ | CBD | 25.0° | 48.2° |
CAV | CAI | H11 | H12 | 116.0° | 120.0° |
CAV | CAI | CAJ | H13 | 146.4° | 167.9° |
CAV | CAI | CAJ | H14 | 96.4° | 71.5° |
CAU | CAV | CAI | CAJ | 2.6° | 17.8° |
CAV | CAU | CAM | OAP | 178.5° | 179.9° |
CAV | CAU | OAP | CBD | 7.4° | 17.4° |
CAU | CAV | CAI | H11 | 123.9° | 102.2° |
CAU | CAV | CAI | H12 | 118.7° | 137.9° |
CAV | CAU | CAM | H21 | 179.7° | 179.7° |
CAI | CAJ | CBD | H13 | 121.4° | 119.7° |
CAI | CAJ | CBD | H14 | 121.4° | 119.7° |
CAI | CAJ | CBD | OAP | 34.2° | 64.8° |
CAI | CAJ | CBD | CAE | 87.0° | 54.9° |
CAI | CAJ | CBD | CAD | 155.7° | 175.4° |
CAJ | CAI | H11 | H12 | 116.0° | 119.9° |
CAI | CAJ | H13 | H14 | 115.6° | 120.7° |
CAM | CAU | OAP | CBD | 171.1° | 162.7° |
CAU | OAP | CBD | CAJ | 17.9° | 49.4° |
CAU | OAP | CBD | CAE | 105.2° | 70.3° |
CAU | OAP | CBD | CAD | 138.0° | 169.1° |
OAP | CAU | CAM | H21 | 1.1° | 0.4° |
CAJ | CBD | OAP | CAE | 123.0° | 119.7° |
CAJ | CBD | OAP | CAD | 120.1° | 119.8° |
CAJ | CBD | CAE | CAD | 117.2° | 120.6° |
CBD | CAJ | CAI | H11 | 96.3° | 71.8° |
CBD | CAJ | CAI | H12 | 146.3° | 168.3° |
CBD | CAJ | H13 | H14 | 115.6° | 120.5° |
CAJ | CBD | CAD | H15 | 180.0° | 60.0° |
CAJ | CBD | CAD | H16 | 60.0° | 180.0° |
CAJ | CBD | CAD | H17 | 60.0° | 60.0° |
CAJ | CBD | CAE | H18 | 180.0° | 60.1° |
CAJ | CBD | CAE | H19 | 60.0° | 180.0° |
CAJ | CBD | CAE | H20 | 60.0° | 60.0° |
OAP | CBD | CAE | CAD | 118.3° | 120.6° |
OAP | CBD | CAJ | H13 | 155.5° | 175.5° |
OAP | CBD | CAJ | H14 | 87.3° | 54.9° |
OAP | CBD | CAD | H15 | 56.3° | 59.0° |
OAP | CBD | CAD | H16 | 176.3° | 61.0° |
OAP | CBD | CAD | H17 | 63.7° | 178.9° |
OAP | CBD | CAE | H18 | 55.5° | 179.0° |
OAP | CBD | CAE | H19 | 64.5° | 61.1° |
OAP | CBD | CAE | H20 | 175.5° | 58.9° |
CAE | CBD | CAJ | H13 | 34.4° | 64.9° |
CAE | CBD | CAJ | H14 | 151.6° | 174.6° |
CAE | CBD | CAD | H15 | 60.5° | 179.5° |
CAE | CBD | CAD | H16 | 59.5° | 59.5° |
CAE | CBD | CAD | H17 | 179.5° | 60.5° |
CBD | CAE | H18 | H19 | 120.0° | 119.9° |
CBD | CAE | H18 | H20 | 120.0° | 120.1° |
CBD | CAE | H19 | H20 | 120.0° | 120.0° |
CAD | CBD | CAJ | H13 | 83.0° | 55.7° |
CAD | CBD | CAJ | H14 | 34.2° | 64.8° |
CBD | CAD | H15 | H16 | 120.0° | 120.0° |
CBD | CAD | H15 | H17 | 120.0° | 120.0° |
CBD | CAD | H16 | H17 | 120.0° | 120.0° |
CAD | CBD | CAE | H18 | 62.8° | 60.5° |
CAD | CBD | CAE | H19 | 177.2° | 59.5° |
CAD | CBD | CAE | H20 | 57.2° | 179.5° |
H1 | CAB | H2 | H3 | 120.0° | 119.9° |
H4 | CAC | H5 | H6 | 120.0° | 120.1° |
H7 | CAK | CAN | H8 | 88.3° | 66.9° |
H7 | CAK | CAN | H9 | 152.3° | 173.2° |
H11 | CAI | CAJ | H13 | 25.1° | 47.9° |
H11 | CAI | CAJ | H14 | 142.4° | 168.5° |
H12 | CAI | CAJ | H13 | 92.3° | 72.0° |
H12 | CAI | CAJ | H14 | 24.9° | 48.6° |
H15 | CAD | H16 | H17 | 120.0° | 120.0° |
H18 | CAE | H19 | H20 | 120.0° | 120.1° |
H24 | CAA | H25 | H26 | 120.0° | 120.0° |