1EF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CBC | CBB | doub | 1.36Å | 1.41Å | Aromatic |
CBC | CAW | sing | 1.41Å | 1.45Å | Aromatic |
CAX | CAW | doub | 1.40Å | 1.44Å | Aromatic |
CAX | CAY | sing | 1.36Å | 1.38Å | Aromatic |
CBB | CBA | sing | 1.39Å | 1.42Å | Aromatic |
CAW | CAV | sing | 1.42Å | 1.40Å | Aromatic |
CAY | CAT | doub | 1.39Å | 1.43Å | Aromatic |
CBA | CAZ | doub | 1.36Å | 1.43Å | Aromatic |
CAV | CAZ | sing | 1.41Å | 1.44Å | Aromatic |
CAV | CAU | doub | 1.41Å | 1.42Å | Aromatic |
CAT | CAU | sing | 1.36Å | 1.41Å | Aromatic |
CAT | CAR | sing | 1.51Å | 1.56Å | |
CAL | CAK | doub | 1.38Å | 1.41Å | Aromatic |
CAL | CAM | sing | 1.38Å | 1.39Å | Aromatic |
CAS | CAQ | sing | 1.53Å | 1.50Å | |
CAS | CBD | sing | 1.51Å | 1.56Å | |
CAP | CAM | sing | 1.51Å | 1.55Å | |
CAK | CAI | sing | 1.40Å | 1.42Å | Aromatic |
CAQ | CAR | sing | 1.53Å | 1.55Å | |
CAQ | NAB | sing | 1.46Å | 1.40Å | |
OBE | CBD | doub | 1.21Å | 1.24Å | |
CBD | NBF | sing | 1.35Å | 1.42Å | |
CAM | CAN | doub | 1.38Å | 1.40Å | Aromatic |
NAB | CAC | sing | 1.35Å | 1.38Å | Aromatic |
NAB | NAA | sing | 1.29Å | 1.31Å | Aromatic |
OAJ | CAH | doub | 1.22Å | 1.22Å | |
NBF | OBG | sing | 1.41Å | 1.33Å | |
CAI | CAH | sing | 1.48Å | 1.57Å | |
CAI | CAO | doub | 1.40Å | 1.38Å | Aromatic |
CAC | CAD | doub | 1.35Å | 1.44Å | Aromatic |
CAN | CAO | sing | 1.38Å | 1.41Å | Aromatic |
CAH | NAG | sing | 1.35Å | 1.44Å | |
NAA | NAE | doub | 1.29Å | 1.35Å | Aromatic |
CAD | NAE | sing | 1.34Å | 1.36Å | Aromatic |
CAD | CAF | sing | 1.51Å | 1.50Å | |
NAG | CAF | sing | 1.47Å | 1.43Å | |
CAU | H1 | sing | 1.08Å | 1.08Å | |
CAZ | H2 | sing | 1.08Å | 1.08Å | |
CBA | H3 | sing | 1.08Å | 1.08Å | |
CBB | H4 | sing | 1.08Å | 1.08Å | |
CBC | H5 | sing | 1.08Å | 1.08Å | |
CAX | H6 | sing | 1.08Å | 1.08Å | |
CAY | H7 | sing | 1.08Å | 1.08Å | |
CAR | H8 | sing | 1.09Å | 1.10Å | |
CAR | H9 | sing | 1.09Å | 1.10Å | |
CAQ | H10 | sing | 1.09Å | 1.10Å | |
CAS | H11 | sing | 1.09Å | 1.10Å | |
CAS | H12 | sing | 1.09Å | 1.10Å | |
NBF | H13 | sing | 0.97Å | 1.00Å | |
OBG | H14 | sing | 0.97Å | 0.95Å | |
CAC | H15 | sing | 1.08Å | 1.08Å | |
CAF | H16 | sing | 1.09Å | 1.10Å | |
CAF | H17 | sing | 1.09Å | 1.10Å | |
NAG | H18 | sing | 0.97Å | 1.00Å | |
CAK | H19 | sing | 1.08Å | 1.08Å | |
CAL | H20 | sing | 1.08Å | 1.08Å | |
CAP | H21 | sing | 1.09Å | 1.10Å | |
CAP | H22 | sing | 1.09Å | 1.10Å | |
CAP | H23 | sing | 1.09Å | 1.10Å | |
CAN | H24 | sing | 1.08Å | 1.08Å | |
CAO | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CBB | CBC | CAW | 120.1° | 119.6° |
CBC | CBB | CBA | 120.2° | 121.0° |
CBC | CBB | H4 | 119.9° | 119.4° |
CBB | CBC | H5 | 120.0° | 120.3° |
CBC | CAW | CAX | 119.9° | 121.4° |
CBC | CAW | CAV | 119.8° | 119.4° |
CAW | CBC | H5 | 120.0° | 120.1° |
CAW | CAX | CAY | 120.0° | 119.7° |
CAX | CAW | CAV | 120.3° | 119.3° |
CAW | CAX | H6 | 120.0° | 120.1° |
CAX | CAY | CAT | 119.8° | 121.0° |
CAY | CAX | H6 | 120.0° | 120.2° |
CAX | CAY | H7 | 120.1° | 119.5° |
CBB | CBA | CAZ | 120.0° | 121.0° |
CBB | CBA | H3 | 120.0° | 119.5° |
CBA | CBB | H4 | 119.9° | 119.6° |
CAW | CAV | CAZ | 120.2° | 119.3° |
CAW | CAV | CAU | 119.8° | 119.4° |
CAY | CAT | CAU | 120.3° | 121.0° |
CAY | CAT | CAR | 120.2° | 119.6° |
CAT | CAY | H7 | 120.1° | 119.4° |
CBA | CAZ | CAV | 119.7° | 119.6° |
CBA | CAZ | H2 | 120.1° | 120.2° |
CAZ | CBA | H3 | 120.0° | 119.5° |
CAZ | CAV | CAU | 120.0° | 121.3° |
CAV | CAZ | H2 | 120.2° | 120.2° |
CAV | CAU | CAT | 119.8° | 119.6° |
CAV | CAU | H1 | 120.1° | 120.2° |
CAU | CAT | CAR | 119.5° | 119.5° |
CAT | CAU | H1 | 120.1° | 120.2° |
CAT | CAR | CAQ | 112.1° | 109.5° |
CAT | CAR | H8 | 108.8° | 109.5° |
CAT | CAR | H9 | 108.8° | 109.4° |
CAK | CAL | CAM | 120.2° | 120.2° |
CAL | CAK | CAI | 119.9° | 119.8° |
CAL | CAK | H19 | 120.1° | 120.1° |
CAK | CAL | H20 | 119.9° | 119.9° |
CAL | CAM | CAP | 120.4° | 119.9° |
CAL | CAM | CAN | 120.0° | 120.3° |
CAM | CAL | H20 | 119.9° | 119.9° |
CAQ | CAS | CBD | 118.9° | 109.5° |
CAS | CAQ | CAR | 111.4° | 109.5° |
CAS | CAQ | NAB | 113.4° | 109.5° |
CAS | CAQ | H10 | 107.9° | 109.4° |
CAQ | CAS | H11 | 107.1° | 109.5° |
CAQ | CAS | H12 | 107.1° | 109.5° |
CAS | CBD | OBE | 121.5° | 120.0° |
CAS | CBD | NBF | 119.6° | 120.1° |
CBD | CAS | H11 | 107.0° | 109.5° |
CBD | CAS | H12 | 107.1° | 109.5° |
CAP | CAM | CAN | 119.7° | 119.9° |
CAM | CAP | H21 | 109.5° | 109.6° |
CAM | CAP | H22 | 109.5° | 109.5° |
CAM | CAP | H23 | 109.5° | 109.5° |
CAK | CAI | CAH | 121.1° | 120.2° |
CAK | CAI | CAO | 119.6° | 119.7° |
CAI | CAK | H19 | 120.1° | 120.1° |
CAR | CAQ | NAB | 107.7° | 109.5° |
CAQ | CAR | H8 | 108.8° | 109.5° |
CAQ | CAR | H9 | 108.8° | 109.5° |
CAR | CAQ | H10 | 107.2° | 109.5° |
CAQ | NAB | CAC | 123.7° | 125.9° |
CAQ | NAB | NAA | 126.9° | 125.9° |
NAB | CAQ | H10 | 109.1° | 109.5° |
OBE | CBD | NBF | 118.9° | 120.0° |
CBD | NBF | OBG | 118.9° | 120.0° |
CBD | NBF | H13 | 120.5° | 119.9° |
CAM | CAN | CAO | 119.9° | 120.2° |
CAM | CAN | H24 | 120.0° | 119.9° |
CAC | NAB | NAA | 109.4° | 108.2° |
NAB | CAC | CAD | 105.8° | 106.2° |
NAB | CAC | H15 | 127.1° | 126.9° |
NAB | NAA | NAE | 110.0° | 110.2° |
OAJ | CAH | CAI | 119.3° | 120.0° |
OAJ | CAH | NAG | 120.3° | 120.0° |
OBG | NBF | H13 | 120.5° | 120.0° |
NBF | OBG | H14 | 109.5° | 114.0° |
CAH | CAI | CAO | 119.3° | 120.1° |
CAI | CAH | NAG | 120.4° | 119.9° |
CAI | CAO | CAN | 120.5° | 119.8° |
CAI | CAO | H25 | 119.7° | 120.1° |
CAC | CAD | NAE | 105.1° | 106.5° |
CAC | CAD | CAF | 127.9° | 126.7° |
CAD | CAC | H15 | 127.1° | 126.9° |
CAO | CAN | H24 | 120.1° | 119.9° |
CAN | CAO | H25 | 119.8° | 120.1° |
CAH | NAG | CAF | 121.3° | 120.0° |
CAH | NAG | H18 | 119.4° | 120.1° |
NAA | NAE | CAD | 109.7° | 108.9° |
NAE | CAD | CAF | 127.1° | 126.8° |
CAD | CAF | NAG | 113.4° | 109.5° |
CAD | CAF | H16 | 108.5° | 109.4° |
CAD | CAF | H17 | 108.5° | 109.5° |
NAG | CAF | H16 | 108.5° | 109.5° |
NAG | CAF | H17 | 108.5° | 109.5° |
CAF | NAG | H18 | 119.4° | 120.0° |
H8 | CAR | H9 | 109.5° | 109.5° |
H11 | CAS | H12 | 109.5° | 109.4° |
H16 | CAF | H17 | 109.5° | 109.5° |
H21 | CAP | H22 | 109.5° | 109.5° |
H21 | CAP | H23 | 109.5° | 109.4° |
H22 | CAP | H23 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CBB | CBC | CAW | H5 | 180.0° | 180.0° |
CBB | CBC | CAW | CAX | 180.0° | 180.0° |
CBC | CBB | CBA | H4 | 180.0° | 180.0° |
CBB | CBC | CAW | CAV | 0.0° | 0.0° |
CBC | CBB | CBA | CAZ | 0.0° | 0.0° |
CBC | CBB | CBA | H3 | 180.0° | 180.0° |
CBC | CAW | CAX | CAV | 180.0° | 180.0° |
CBC | CAW | CAX | CAY | 179.9° | 180.0° |
CAW | CBC | CBB | CBA | 0.0° | 0.0° |
CBC | CAW | CAV | CAZ | 0.0° | 0.0° |
CBC | CAW | CAV | CAU | 180.0° | 180.0° |
CAW | CBC | CBB | H4 | 180.0° | 180.0° |
CBC | CAW | CAX | H6 | 0.1° | 0.0° |
CAW | CAX | CAY | H6 | 180.0° | 180.0° |
CAW | CAX | CAY | CAT | 0.1° | 0.3° |
CAX | CAW | CAV | CAZ | 179.9° | 180.0° |
CAX | CAW | CAV | CAU | 0.1° | 0.0° |
CAX | CAW | CBC | H5 | 0.0° | 0.1° |
CAW | CAX | CAY | H7 | 179.9° | 180.0° |
CAY | CAX | CAW | CAV | 0.0° | 0.0° |
CAX | CAY | CAT | H7 | 180.0° | 179.8° |
CAX | CAY | CAT | CAU | 0.1° | 0.6° |
CAX | CAY | CAT | CAR | 180.0° | 180.0° |
CBB | CBA | CAZ | H3 | 180.0° | 180.0° |
CBB | CBA | CAZ | CAV | 0.1° | 0.1° |
CBB | CBA | CAZ | H2 | 179.9° | 179.9° |
CBA | CBB | CBC | H5 | 180.0° | 180.0° |
CAW | CAV | CAZ | CBA | 0.1° | 0.1° |
CAW | CAV | CAZ | CAU | 180.0° | 180.0° |
CAW | CAV | CAU | CAT | 0.0° | 0.3° |
CAW | CAV | CAU | H1 | 179.9° | 180.0° |
CAW | CAV | CAZ | H2 | 180.0° | 180.0° |
CAV | CAW | CBC | H5 | 180.0° | 180.0° |
CAV | CAW | CAX | H6 | 180.0° | 180.0° |
CAY | CAT | CAU | CAV | 0.1° | 0.6° |
CAY | CAT | CAU | CAR | 179.9° | 179.4° |
CAY | CAT | CAR | CAQ | 43.8° | 84.7° |
CAY | CAT | CAU | H1 | 180.0° | 179.7° |
CAT | CAY | CAX | H6 | 179.9° | 179.7° |
CAY | CAT | CAR | H8 | 164.2° | 155.2° |
CAY | CAT | CAR | H9 | 76.6° | 35.3° |
CBA | CAZ | CAV | H2 | 180.0° | 180.0° |
CBA | CAZ | CAV | CAU | 179.9° | 180.0° |
CAZ | CBA | CBB | H4 | 180.0° | 179.9° |
CAZ | CAV | CAU | CAT | 180.0° | 179.7° |
CAZ | CAV | CAU | H1 | 0.1° | 0.0° |
CAV | CAZ | CBA | H3 | 179.9° | 179.9° |
CAV | CAU | CAT | H1 | 180.0° | 179.7° |
CAV | CAU | CAT | CAR | 180.0° | 180.0° |
CAU | CAV | CAZ | H2 | 0.0° | 0.0° |
CAU | CAT | CAR | CAQ | 136.3° | 95.9° |
CAU | CAT | CAY | H7 | 179.9° | 179.6° |
CAU | CAT | CAR | H8 | 15.9° | 24.2° |
CAU | CAT | CAR | H9 | 103.3° | 144.2° |
CAT | CAR | CAQ | CAS | 111.1° | 174.7° |
CAT | CAR | CAQ | H8 | 120.4° | 120.1° |
CAT | CAR | CAQ | H9 | 120.4° | 119.9° |
CAT | CAR | CAQ | NAB | 124.0° | 65.3° |
CAR | CAT | CAU | H1 | 0.1° | 0.3° |
CAR | CAT | CAY | H7 | 0.0° | 0.2° |
CAT | CAR | H8 | H9 | 118.8° | 119.9° |
CAT | CAR | CAQ | H10 | 6.7° | 54.7° |
CAK | CAL | CAM | H20 | 180.0° | 179.9° |
CAK | CAL | CAM | CAP | 179.9° | 180.0° |
CAL | CAK | CAI | H19 | 180.0° | 180.0° |
CAK | CAL | CAM | CAN | 0.2° | 0.1° |
CAL | CAK | CAI | CAH | 180.0° | 180.0° |
CAL | CAK | CAI | CAO | 0.3° | 0.3° |
CAL | CAM | CAP | CAN | 180.0° | 179.9° |
CAM | CAL | CAK | CAI | 0.4° | 0.0° |
CAL | CAM | CAN | CAO | 0.1° | 0.1° |
CAM | CAL | CAK | H19 | 179.6° | 179.9° |
CAL | CAM | CAP | H21 | 90.0° | 89.9° |
CAL | CAM | CAP | H22 | 150.0° | 150.0° |
CAL | CAM | CAP | H23 | 30.0° | 30.1° |
CAL | CAM | CAN | H24 | 179.9° | 179.9° |
CAQ | CAS | CBD | H11 | 121.4° | 120.0° |
CAQ | CAS | CBD | H12 | 121.3° | 120.0° |
CAS | CAQ | CAR | NAB | 124.9° | 120.0° |
CAS | CAQ | CAR | H10 | 117.8° | 120.0° |
CAS | CAQ | NAB | H10 | 120.3° | 120.0° |
CAQ | CAS | CBD | OBE | 75.0° | 3.9° |
CAQ | CAS | CBD | NBF | 106.8° | 176.2° |
CAS | CAQ | NAB | CAC | 168.7° | 35.0° |
CAS | CAQ | NAB | NAA | 12.0° | 144.7° |
CAS | CAQ | CAR | H8 | 128.5° | 65.2° |
CAS | CAQ | CAR | H9 | 9.3° | 54.7° |
CAQ | CAS | H11 | H12 | 115.7° | 120.0° |
CBD | CAS | CAQ | CAR | 45.6° | 67.3° |
CBD | CAS | CAQ | NAB | 76.0° | 172.7° |
CAS | CBD | OBE | NBF | 178.3° | 180.0° |
CAS | CBD | NBF | OBG | 179.2° | 180.0° |
CBD | CAS | CAQ | H10 | 163.0° | 52.8° |
CBD | CAS | H11 | H12 | 115.7° | 120.0° |
CAS | CBD | NBF | H13 | 0.8° | 0.0° |
CAP | CAM | CAN | CAO | 179.9° | 179.7° |
CAP | CAM | CAL | H20 | 0.1° | 0.1° |
CAM | CAP | H21 | H22 | 120.0° | 120.1° |
CAM | CAP | H21 | H23 | 120.0° | 120.0° |
CAM | CAP | H22 | H23 | 120.0° | 120.0° |
CAP | CAM | CAN | H24 | 0.1° | 0.1° |
CAK | CAI | CAH | OAJ | 43.6° | 179.7° |
CAK | CAI | CAH | CAO | 179.6° | 179.6° |
CAK | CAI | CAO | CAN | 0.1° | 0.6° |
CAK | CAI | CAH | NAG | 136.2° | 0.3° |
CAI | CAK | CAL | H20 | 179.6° | 180.0° |
CAK | CAI | CAO | H25 | 179.9° | 179.7° |
CAR | CAQ | NAB | H10 | 116.1° | 120.0° |
CAR | CAQ | NAB | CAC | 67.7° | 85.0° |
CAR | CAQ | NAB | NAA | 111.7° | 95.3° |
CAQ | CAR | H8 | H9 | 118.8° | 120.0° |
CAR | CAQ | CAS | H11 | 75.7° | 172.7° |
CAR | CAQ | CAS | H12 | 167.0° | 52.8° |
CAQ | NAB | CAC | NAA | 179.4° | 179.7° |
CAQ | NAB | CAC | CAD | 179.7° | 180.0° |
CAQ | NAB | NAA | NAE | 179.7° | 180.0° |
NAB | CAQ | CAR | H8 | 3.7° | 54.8° |
NAB | CAQ | CAR | H9 | 115.6° | 174.8° |
NAB | CAQ | CAS | H11 | 162.6° | 52.7° |
NAB | CAQ | CAS | H12 | 45.3° | 67.2° |
CAQ | NAB | CAC | H15 | 0.2° | 0.0° |
OBE | CBD | NBF | OBG | 1.0° | 0.0° |
OBE | CBD | CAS | H11 | 46.4° | 123.9° |
OBE | CBD | CAS | H12 | 163.7° | 116.2° |
OBE | CBD | NBF | H13 | 179.1° | 180.0° |
CBD | NBF | OBG | H13 | 180.0° | 180.0° |
NBF | CBD | CAS | H11 | 131.8° | 56.1° |
NBF | CBD | CAS | H12 | 14.5° | 63.8° |
CBD | NBF | OBG | H14 | 0.4° | 180.0° |
CAM | CAN | CAO | CAI | 0.1° | 0.5° |
CAM | CAN | CAO | H24 | 180.0° | 179.8° |
CAN | CAM | CAL | H20 | 179.8° | 180.0° |
CAN | CAM | CAP | H21 | 90.0° | 89.9° |
CAN | CAM | CAP | H22 | 30.0° | 30.1° |
CAN | CAM | CAP | H23 | 150.0° | 150.1° |
CAM | CAN | CAO | H25 | 179.8° | 179.8° |
NAB | CAC | CAD | H15 | 180.0° | 180.0° |
CAC | NAB | NAA | NAE | 0.3° | 0.2° |
NAB | CAC | CAD | NAE | 0.2° | 0.2° |
NAB | CAC | CAD | CAF | 179.5° | 180.0° |
CAC | NAB | CAQ | H10 | 48.4° | 155.0° |
NAA | NAB | CAC | CAD | 0.3° | 0.3° |
NAB | NAA | NAE | CAD | 0.1° | 0.1° |
NAA | NAB | CAQ | H10 | 132.3° | 24.7° |
NAA | NAB | CAC | H15 | 179.7° | 179.7° |
OAJ | CAH | CAI | NAG | 179.9° | 179.9° |
OAJ | CAH | CAI | CAO | 136.0° | 0.1° |
OAJ | CAH | NAG | CAF | 0.6° | 0.0° |
OAJ | CAH | NAG | H18 | 179.4° | 180.0° |
CAH | CAI | CAO | CAN | 179.7° | 179.8° |
CAI | CAH | NAG | CAF | 179.6° | 180.0° |
CAI | CAH | NAG | H18 | 0.4° | 0.0° |
CAH | CAI | CAK | H19 | 0.0° | 0.1° |
CAH | CAI | CAO | H25 | 0.3° | 0.1° |
CAI | CAO | CAN | H25 | 180.0° | 179.7° |
CAO | CAI | CAH | NAG | 44.1° | 180.0° |
CAO | CAI | CAK | H19 | 179.7° | 179.7° |
CAI | CAO | CAN | H24 | 179.8° | 179.7° |
CAC | CAD | NAE | NAA | 0.0° | 0.1° |
CAC | CAD | NAE | CAF | 179.7° | 179.8° |
CAC | CAD | CAF | NAG | 7.7° | 95.0° |
CAC | CAD | CAF | H16 | 112.8° | 145.0° |
CAC | CAD | CAF | H17 | 128.3° | 25.1° |
CAH | NAG | CAF | CAD | 58.9° | 180.0° |
CAH | NAG | CAF | H18 | 180.0° | 180.0° |
CAH | NAG | CAF | H16 | 179.5° | 60.0° |
CAH | NAG | CAF | H17 | 61.7° | 60.0° |
NAA | NAE | CAD | CAF | 179.6° | 179.9° |
NAE | CAD | CAF | NAG | 171.9° | 84.8° |
NAE | CAD | CAC | H15 | 179.8° | 179.8° |
NAE | CAD | CAF | H16 | 67.5° | 35.2° |
NAE | CAD | CAF | H17 | 51.3° | 155.2° |
CAD | CAF | NAG | H16 | 120.6° | 120.0° |
CAD | CAF | NAG | H17 | 120.6° | 120.1° |
CAF | CAD | CAC | H15 | 0.6° | 0.0° |
CAD | CAF | H16 | H17 | 118.2° | 120.0° |
CAD | CAF | NAG | H18 | 121.1° | 0.0° |
NAG | CAF | H16 | H17 | 118.2° | 120.0° |
H2 | CAZ | CBA | H3 | 0.1° | 0.1° |
H3 | CBA | CBB | H4 | 0.0° | 0.1° |
H4 | CBB | CBC | H5 | 0.0° | 0.0° |
H6 | CAX | CAY | H7 | 0.1° | 0.0° |
H8 | CAR | CAQ | H10 | 113.7° | 174.8° |
H9 | CAR | CAQ | H10 | 127.1° | 65.2° |
H10 | CAQ | CAS | H11 | 41.7° | 67.3° |
H10 | CAQ | CAS | H12 | 75.6° | 172.8° |
H13 | NBF | OBG | H14 | 179.6° | 0.0° |
H16 | CAF | NAG | H18 | 0.5° | 120.0° |
H17 | CAF | NAG | H18 | 118.3° | 120.0° |
H19 | CAK | CAL | H20 | 0.4° | 0.0° |
H21 | CAP | H22 | H23 | 120.0° | 119.9° |
H24 | CAN | CAO | H25 | 0.2° | 0.0° |