JYI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAB | CBD | sing | 1.53Å | 1.53Å | |
CAA | CBD | sing | 1.53Å | 1.50Å | |
CBD | CAT | sing | 1.53Å | 1.58Å | |
CBD | CBC | sing | 1.51Å | 1.55Å | |
CAT | CAH | sing | 1.50Å | 1.37Å | |
CAH | CAV | doub | 1.34Å | 1.41Å | |
CBC | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
CBC | CBB | sing | 1.40Å | 1.40Å | Aromatic |
CAQ | CAL | sing | 1.38Å | 1.39Å | Aromatic |
CAV | CBB | sing | 1.48Å | 1.44Å | |
CAV | CAY | sing | 1.48Å | 1.38Å | |
CBB | CAS | doub | 1.39Å | 1.40Å | Aromatic |
CAL | CAW | doub | 1.40Å | 1.37Å | Aromatic |
CAY | CAM | doub | 1.39Å | 1.40Å | Aromatic |
CAY | CAN | sing | 1.39Å | 1.40Å | Aromatic |
CAM | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
CAS | CAW | sing | 1.40Å | 1.38Å | Aromatic |
CAW | CAF | sing | 1.47Å | 1.42Å | |
CAN | CAK | doub | 1.38Å | 1.40Å | Aromatic |
CAJ | CAI | doub | 1.38Å | 1.39Å | Aromatic |
CAF | CAG | doub | 1.34Å | 1.40Å | |
CAK | CAI | sing | 1.38Å | 1.40Å | Aromatic |
CAG | CBA | sing | 1.47Å | 1.44Å | |
CBA | CAP | doub | 1.40Å | 1.39Å | Aromatic |
CBA | CAX | sing | 1.40Å | 1.41Å | Aromatic |
CAP | CAO | sing | 1.37Å | 1.43Å | Aromatic |
CL | CAX | sing | 1.74Å | 1.72Å | |
CAX | CAR | doub | 1.38Å | 1.43Å | Aromatic |
CAO | CAZ | doub | 1.40Å | 1.41Å | Aromatic |
CAR | CAZ | sing | 1.40Å | 1.40Å | Aromatic |
CAZ | CAU | sing | 1.47Å | 1.56Å | |
CAU | OAC | doub | 1.22Å | 1.24Å | |
CAU | OAD | sing | 1.35Å | 1.27Å | |
CAM | H1 | sing | 1.08Å | 1.08Å | |
CAJ | H2 | sing | 1.08Å | 1.08Å | |
CAI | H3 | sing | 1.08Å | 1.08Å | |
CAK | H4 | sing | 1.08Å | 1.08Å | |
CAN | H5 | sing | 1.08Å | 1.08Å | |
CAS | H6 | sing | 1.08Å | 1.08Å | |
CAH | H7 | sing | 1.08Å | 1.08Å | |
CAT | H8 | sing | 1.09Å | 1.10Å | |
CAT | H9 | sing | 1.09Å | 1.10Å | |
CAA | H10 | sing | 1.09Å | 1.10Å | |
CAA | H11 | sing | 1.09Å | 1.10Å | |
CAA | H12 | sing | 1.09Å | 1.10Å | |
CAB | H13 | sing | 1.09Å | 1.10Å | |
CAB | H14 | sing | 1.09Å | 1.10Å | |
CAB | H15 | sing | 1.09Å | 1.10Å | |
CAQ | H16 | sing | 1.08Å | 1.08Å | |
CAL | H17 | sing | 1.08Å | 1.08Å | |
CAF | H18 | sing | 1.08Å | 1.08Å | |
CAG | H19 | sing | 1.08Å | 1.08Å | |
CAP | H20 | sing | 1.08Å | 1.08Å | |
CAO | H21 | sing | 1.08Å | 1.08Å | |
OAD | H22 | sing | 0.97Å | 0.95Å | |
CAR | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAB | CBD | CAA | 109.3° | 109.3° |
CAB | CBD | CAT | 103.9° | 109.4° |
CAB | CBD | CBC | 112.1° | 109.4° |
CBD | CAB | H13 | 109.5° | 109.4° |
CBD | CAB | H14 | 109.5° | 109.4° |
CBD | CAB | H15 | 109.5° | 109.5° |
CAA | CBD | CAT | 112.8° | 109.4° |
CAA | CBD | CBC | 110.0° | 109.2° |
CBD | CAA | H10 | 109.5° | 109.5° |
CBD | CAA | H11 | 109.5° | 109.5° |
CBD | CAA | H12 | 109.4° | 109.4° |
CAT | CBD | CBC | 108.7° | 110.1° |
CBD | CAT | CAH | 113.8° | 110.7° |
CBD | CAT | H8 | 108.4° | 109.3° |
CBD | CAT | H9 | 108.4° | 109.2° |
CBD | CBC | CAQ | 123.5° | 120.6° |
CBD | CBC | CBB | 117.2° | 119.4° |
CAT | CAH | CAV | 119.8° | 120.8° |
CAT | CAH | H7 | 120.1° | 119.5° |
CAH | CAT | H8 | 108.4° | 109.2° |
CAH | CAT | H9 | 108.4° | 109.3° |
CAH | CAV | CBB | 120.6° | 119.2° |
CAH | CAV | CAY | 115.4° | 120.4° |
CAV | CAH | H7 | 120.1° | 119.6° |
CAQ | CBC | CBB | 119.3° | 120.1° |
CBC | CAQ | CAL | 118.2° | 120.2° |
CBC | CAQ | H16 | 120.9° | 119.9° |
CBC | CBB | CAV | 118.9° | 119.0° |
CBC | CBB | CAS | 120.1° | 120.2° |
CAQ | CAL | CAW | 123.8° | 120.3° |
CAL | CAQ | H16 | 120.9° | 119.9° |
CAQ | CAL | H17 | 118.1° | 119.8° |
CBB | CAV | CAY | 124.0° | 120.4° |
CAV | CBB | CAS | 121.0° | 120.8° |
CAV | CAY | CAM | 117.7° | 120.1° |
CAV | CAY | CAN | 120.4° | 120.1° |
CBB | CAS | CAW | 121.1° | 119.5° |
CBB | CAS | H6 | 119.4° | 120.2° |
CAL | CAW | CAS | 117.4° | 119.8° |
CAL | CAW | CAF | 119.9° | 120.2° |
CAW | CAL | H17 | 118.1° | 119.9° |
CAM | CAY | CAN | 122.0° | 119.7° |
CAY | CAM | CAJ | 118.6° | 119.9° |
CAY | CAM | H1 | 120.7° | 120.1° |
CAY | CAN | CAK | 119.2° | 119.9° |
CAY | CAN | H5 | 120.4° | 120.1° |
CAM | CAJ | CAI | 119.4° | 120.1° |
CAJ | CAM | H1 | 120.7° | 120.1° |
CAM | CAJ | H2 | 120.3° | 120.0° |
CAS | CAW | CAF | 122.5° | 120.1° |
CAW | CAS | H6 | 119.5° | 120.3° |
CAW | CAF | CAG | 125.2° | 120.0° |
CAW | CAF | H18 | 117.4° | 120.1° |
CAN | CAK | CAI | 118.3° | 120.1° |
CAN | CAK | H4 | 120.9° | 120.0° |
CAK | CAN | H5 | 120.4° | 120.0° |
CAJ | CAI | CAK | 122.6° | 120.2° |
CAI | CAJ | H2 | 120.3° | 119.9° |
CAJ | CAI | H3 | 118.7° | 119.9° |
CAF | CAG | CBA | 122.6° | 120.0° |
CAG | CAF | H18 | 117.4° | 119.9° |
CAF | CAG | H19 | 118.7° | 120.0° |
CAK | CAI | H3 | 118.7° | 119.9° |
CAI | CAK | H4 | 120.8° | 120.0° |
CAG | CBA | CAP | 125.4° | 120.0° |
CAG | CBA | CAX | 119.2° | 120.0° |
CBA | CAG | H19 | 118.7° | 120.0° |
CAP | CBA | CAX | 115.4° | 120.0° |
CBA | CAP | CAO | 122.4° | 120.1° |
CBA | CAP | H20 | 118.8° | 120.0° |
CBA | CAX | CL | 117.5° | 120.1° |
CBA | CAX | CAR | 123.9° | 119.8° |
CAP | CAO | CAZ | 120.5° | 120.2° |
CAO | CAP | H20 | 118.8° | 120.0° |
CAP | CAO | H21 | 119.8° | 119.9° |
CL | CAX | CAR | 118.6° | 120.1° |
CAX | CAR | CAZ | 119.0° | 119.9° |
CAX | CAR | H23 | 120.5° | 120.1° |
CAO | CAZ | CAR | 118.8° | 120.0° |
CAO | CAZ | CAU | 123.2° | 120.0° |
CAZ | CAO | H21 | 119.8° | 119.9° |
CAR | CAZ | CAU | 118.0° | 120.0° |
CAZ | CAR | H23 | 120.5° | 120.1° |
CAZ | CAU | OAC | 120.4° | 120.0° |
CAZ | CAU | OAD | 118.0° | 120.0° |
OAC | CAU | OAD | 121.5° | 120.0° |
CAU | OAD | H22 | 109.5° | 117.0° |
H8 | CAT | H9 | 109.4° | 109.1° |
H10 | CAA | H11 | 109.5° | 109.5° |
H10 | CAA | H12 | 109.5° | 109.5° |
H11 | CAA | H12 | 109.5° | 109.5° |
H13 | CAB | H14 | 109.4° | 109.5° |
H13 | CAB | H15 | 109.4° | 109.5° |
H14 | CAB | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAB | CBD | CAA | CAT | 115.1° | 119.8° |
CAB | CBD | CAA | CBC | 123.4° | 119.7° |
CAB | CBD | CAT | CBC | 119.5° | 120.3° |
CAB | CBD | CAT | CAH | 170.2° | 171.0° |
CAB | CBD | CBC | CAQ | 31.6° | 24.9° |
CAB | CBD | CBC | CBB | 148.0° | 154.7° |
CAB | CBD | CAT | H8 | 69.2° | 50.6° |
CAB | CBD | CAT | H9 | 49.5° | 68.7° |
CAB | CBD | CAA | H10 | 180.0° | 179.8° |
CAB | CBD | CAA | H11 | 60.0° | 60.2° |
CAB | CBD | CAA | H12 | 60.0° | 59.8° |
CBD | CAB | H13 | H14 | 120.0° | 119.9° |
CBD | CAB | H13 | H15 | 120.0° | 120.0° |
CBD | CAB | H14 | H15 | 120.0° | 120.0° |
CAA | CBD | CAT | CBC | 122.2° | 120.0° |
CAA | CBD | CAT | CAH | 71.6° | 69.3° |
CAA | CBD | CBC | CAQ | 90.1° | 94.7° |
CAA | CBD | CBC | CBB | 90.3° | 85.7° |
CAA | CBD | CAT | H8 | 49.1° | 170.3° |
CAA | CBD | CAT | H9 | 167.8° | 51.0° |
CBD | CAA | H10 | H11 | 120.0° | 120.0° |
CBD | CAA | H10 | H12 | 120.0° | 120.0° |
CBD | CAA | H11 | H12 | 120.0° | 120.0° |
CAA | CBD | CAB | H13 | 180.0° | 59.7° |
CAA | CBD | CAB | H14 | 60.0° | 60.2° |
CAA | CBD | CAB | H15 | 60.0° | 179.8° |
CBD | CAT | CAH | H8 | 120.7° | 120.4° |
CBD | CAT | CAH | H9 | 120.6° | 120.3° |
CBD | CAT | CAH | CAV | 31.8° | 36.0° |
CAT | CBD | CBC | CAQ | 145.9° | 145.2° |
CAT | CBD | CBC | CBB | 33.7° | 34.5° |
CBD | CAT | CAH | H7 | 148.2° | 144.1° |
CBD | CAT | H8 | H9 | 118.0° | 119.3° |
CAT | CBD | CAA | H10 | 65.0° | 60.0° |
CAT | CBD | CAA | H11 | 175.0° | 180.0° |
CAT | CBD | CAA | H12 | 55.1° | 60.0° |
CAT | CBD | CAB | H13 | 59.3° | 60.1° |
CAT | CBD | CAB | H14 | 60.7° | 180.0° |
CAT | CBD | CAB | H15 | 179.3° | 60.0° |
CBC | CBD | CAT | CAH | 50.7° | 50.7° |
CBD | CBC | CAQ | CBB | 179.6° | 179.6° |
CBD | CBC | CAQ | CAL | 176.4° | 179.9° |
CBD | CBC | CBB | CAV | 1.4° | 0.4° |
CBD | CBC | CBB | CAS | 177.2° | 179.6° |
CBC | CBD | CAT | H8 | 171.3° | 69.7° |
CBC | CBD | CAT | H9 | 70.0° | 171.0° |
CBC | CBD | CAA | H10 | 56.6° | 60.5° |
CBC | CBD | CAA | H11 | 63.4° | 59.5° |
CBC | CBD | CAA | H12 | 176.6° | 179.5° |
CBC | CBD | CAB | H13 | 57.9° | 179.3° |
CBC | CBD | CAB | H14 | 177.9° | 59.3° |
CBC | CBD | CAB | H15 | 62.1° | 60.7° |
CBD | CBC | CAQ | H16 | 3.6° | 0.1° |
CAT | CAH | CAV | H7 | 180.0° | 179.9° |
CAT | CAH | CAV | CBB | 6.9° | 0.5° |
CAT | CAH | CAV | CAY | 175.5° | 179.3° |
CAH | CAT | H8 | H9 | 118.1° | 119.4° |
CAH | CAV | CBB | CBC | 25.1° | 19.3° |
CAH | CAV | CBB | CAY | 177.4° | 179.8° |
CAH | CAV | CBB | CAS | 153.4° | 160.6° |
CAH | CAV | CAY | CAM | 36.4° | 64.8° |
CAH | CAV | CAY | CAN | 142.1° | 114.7° |
CAV | CAH | CAT | H8 | 152.4° | 84.4° |
CAV | CAH | CAT | H9 | 88.9° | 156.3° |
CBC | CAQ | CAL | H16 | 180.0° | 180.0° |
CAQ | CBC | CBB | CAV | 178.9° | 180.0° |
CAQ | CBC | CBB | CAS | 2.5° | 0.1° |
CBC | CAQ | CAL | CAW | 3.7° | 1.0° |
CBC | CAQ | CAL | H17 | 176.3° | 179.9° |
CBB | CBC | CAQ | CAL | 3.2° | 0.4° |
CBC | CBB | CAV | CAS | 178.6° | 180.0° |
CBC | CBB | CAV | CAY | 157.4° | 160.9° |
CBC | CBB | CAS | CAW | 2.1° | 0.0° |
CBC | CBB | CAS | H6 | 177.9° | 180.0° |
CBB | CBC | CAQ | H16 | 176.8° | 179.5° |
CAQ | CAL | CAW | H17 | 180.0° | 178.9° |
CAQ | CAL | CAW | CAS | 3.3° | 1.1° |
CAQ | CAL | CAW | CAF | 179.5° | 179.4° |
CBB | CAV | CAY | CAM | 141.2° | 115.0° |
CBB | CAV | CAY | CAN | 40.3° | 65.5° |
CAV | CBB | CAS | CAW | 179.4° | 180.0° |
CAV | CBB | CAS | H6 | 0.6° | 0.1° |
CBB | CAV | CAH | H7 | 173.1° | 179.6° |
CAY | CAV | CBB | CAS | 24.0° | 19.2° |
CAV | CAY | CAM | CAN | 178.5° | 179.5° |
CAV | CAY | CAM | CAJ | 179.5° | 180.0° |
CAV | CAY | CAN | CAK | 179.3° | 180.0° |
CAV | CAY | CAM | H1 | 0.5° | 0.2° |
CAV | CAY | CAN | H5 | 0.7° | 0.2° |
CAY | CAV | CAH | H7 | 4.5° | 0.6° |
CBB | CAS | CAW | CAL | 2.4° | 0.6° |
CBB | CAS | CAW | H6 | 180.0° | 180.0° |
CBB | CAS | CAW | CAF | 178.5° | 180.0° |
CAL | CAW | CAS | CAF | 176.1° | 179.5° |
CAL | CAW | CAF | CAG | 159.7° | 0.5° |
CAL | CAW | CAS | H6 | 177.6° | 179.4° |
CAW | CAL | CAQ | H16 | 176.3° | 178.9° |
CAL | CAW | CAF | H18 | 20.3° | 179.4° |
CAY | CAM | CAJ | H1 | 180.0° | 179.8° |
CAM | CAY | CAN | CAK | 2.3° | 0.5° |
CAY | CAM | CAJ | CAI | 0.3° | 0.3° |
CAY | CAM | CAJ | H2 | 179.7° | 179.7° |
CAM | CAY | CAN | H5 | 177.7° | 179.7° |
CAN | CAY | CAM | CAJ | 2.1° | 0.6° |
CAY | CAN | CAK | H5 | 180.0° | 179.8° |
CAY | CAN | CAK | CAI | 0.8° | 0.2° |
CAN | CAY | CAM | H1 | 177.9° | 179.7° |
CAY | CAN | CAK | H4 | 179.2° | 179.7° |
CAM | CAJ | CAI | H2 | 180.0° | 180.0° |
CAM | CAJ | CAI | CAK | 1.3° | 0.0° |
CAM | CAJ | CAI | H3 | 178.7° | 180.0° |
CAS | CAW | CAF | CAG | 16.3° | 180.0° |
CAS | CAW | CAL | H17 | 176.7° | 180.0° |
CAS | CAW | CAF | H18 | 163.7° | 0.1° |
CAW | CAF | CAG | H18 | 180.0° | 179.9° |
CAW | CAF | CAG | CBA | 173.0° | 180.0° |
CAF | CAW | CAS | H6 | 1.5° | 0.1° |
CAF | CAW | CAL | H17 | 0.5° | 0.6° |
CAW | CAF | CAG | H19 | 7.0° | 0.1° |
CAN | CAK | CAI | CAJ | 1.0° | 0.1° |
CAN | CAK | CAI | H4 | 180.0° | 179.9° |
CAN | CAK | CAI | H3 | 179.0° | 180.0° |
CAJ | CAI | CAK | H3 | 180.0° | 180.0° |
CAI | CAJ | CAM | H1 | 179.7° | 180.0° |
CAJ | CAI | CAK | H4 | 179.0° | 180.0° |
CAF | CAG | CBA | H19 | 180.0° | 180.0° |
CAF | CAG | CBA | CAP | 20.1° | 0.0° |
CAF | CAG | CBA | CAX | 158.9° | 179.7° |
CAK | CAI | CAJ | H2 | 178.7° | 179.9° |
CAI | CAK | CAN | H5 | 179.2° | 180.0° |
CAG | CBA | CAP | CAX | 179.1° | 179.7° |
CAG | CBA | CAP | CAO | 179.7° | 180.0° |
CAG | CBA | CAX | CL | 1.7° | 0.0° |
CAG | CBA | CAX | CAR | 179.7° | 179.7° |
CBA | CAG | CAF | H18 | 7.0° | 0.0° |
CAG | CBA | CAP | H20 | 0.3° | 0.0° |
CBA | CAP | CAO | H20 | 180.0° | 180.0° |
CAP | CBA | CAX | CL | 177.4° | 179.7° |
CAP | CBA | CAX | CAR | 1.1° | 0.6° |
CBA | CAP | CAO | CAZ | 1.6° | 0.0° |
CAP | CBA | CAG | H19 | 159.9° | 180.0° |
CBA | CAP | CAO | H21 | 178.4° | 180.0° |
CAX | CBA | CAP | CAO | 0.6° | 0.3° |
CBA | CAX | CL | CAR | 178.6° | 179.7° |
CBA | CAX | CAR | CAZ | 2.6° | 0.5° |
CAX | CBA | CAG | H19 | 21.1° | 0.3° |
CAX | CBA | CAP | H20 | 179.4° | 179.7° |
CBA | CAX | CAR | H23 | 177.4° | 179.7° |
CAP | CAO | CAZ | H21 | 180.0° | 180.0° |
CAP | CAO | CAZ | CAR | 3.0° | 0.1° |
CAP | CAO | CAZ | CAU | 178.1° | 180.0° |
CL | CAX | CAR | CAZ | 175.9° | 179.8° |
CL | CAX | CAR | H23 | 4.1° | 0.0° |
CAX | CAR | CAZ | CAO | 3.4° | 0.2° |
CAX | CAR | CAZ | H23 | 180.0° | 179.7° |
CAX | CAR | CAZ | CAU | 177.6° | 179.7° |
CAO | CAZ | CAR | CAU | 179.0° | 179.9° |
CAO | CAZ | CAU | OAC | 4.1° | 0.1° |
CAO | CAZ | CAU | OAD | 174.9° | 180.0° |
CAZ | CAO | CAP | H20 | 178.4° | 180.0° |
CAO | CAZ | CAR | H23 | 176.5° | 179.9° |
CAR | CAZ | CAU | OAC | 174.9° | 180.0° |
CAR | CAZ | CAU | OAD | 6.2° | 0.0° |
CAR | CAZ | CAO | H21 | 177.0° | 180.0° |
CAZ | CAU | OAC | OAD | 178.9° | 180.0° |
CAU | CAZ | CAO | H21 | 1.9° | 0.1° |
CAZ | CAU | OAD | H22 | 178.9° | 180.0° |
CAU | CAZ | CAR | H23 | 2.5° | 0.0° |
OAC | CAU | OAD | H22 | 0.0° | 0.0° |
H1 | CAM | CAJ | H2 | 0.3° | 0.0° |
H2 | CAJ | CAI | H3 | 1.3° | 0.0° |
H3 | CAI | CAK | H4 | 1.0° | 0.0° |
H4 | CAK | CAN | H5 | 0.8° | 0.1° |
H7 | CAH | CAT | H8 | 27.5° | 95.5° |
H7 | CAH | CAT | H9 | 91.2° | 23.8° |
H10 | CAA | H11 | H12 | 120.0° | 120.0° |
H13 | CAB | H14 | H15 | 119.9° | 120.1° |
H16 | CAQ | CAL | H17 | 3.7° | 0.1° |
H18 | CAF | CAG | H19 | 173.0° | 180.0° |
H20 | CAP | CAO | H21 | 1.6° | 0.0° |