0YV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAI | CAK | doub | 1.38Å | 1.38Å | Aromatic |
CAI | CAJ | sing | 1.38Å | 1.38Å | Aromatic |
CAK | CAZ | sing | 1.40Å | 1.38Å | Aromatic |
CAJ | CAY | doub | 1.40Å | 1.37Å | Aromatic |
CAZ | CAF | sing | 1.43Å | 1.45Å | |
CAZ | CAP | doub | 1.39Å | 1.40Å | Aromatic |
CAY | CAP | sing | 1.40Å | 1.38Å | Aromatic |
CAY | CAE | sing | 1.43Å | 1.38Å | |
CAF | CAH | trip | 1.17Å | 0.91Å | |
CAE | CAG | trip | 1.17Å | 1.30Å | |
CAH | CBB | sing | 1.43Å | 1.53Å | |
BRC | CAW | sing | 1.89Å | 1.91Å | |
BRD | CAX | sing | 1.89Å | 1.86Å | |
CAM | CBB | doub | 1.40Å | 1.39Å | Aromatic |
CAM | CAX | sing | 1.38Å | 1.39Å | Aromatic |
CAG | CBA | sing | 1.43Å | 1.43Å | |
CAL | CAW | doub | 1.38Å | 1.38Å | Aromatic |
CAL | CBA | sing | 1.40Å | 1.37Å | Aromatic |
CBB | CAR | sing | 1.40Å | 1.39Å | Aromatic |
CAX | CAO | doub | 1.39Å | 1.37Å | Aromatic |
CAW | CAN | sing | 1.39Å | 1.36Å | Aromatic |
CBA | CAQ | doub | 1.40Å | 1.37Å | Aromatic |
CAR | CBD | doub | 1.38Å | 1.39Å | Aromatic |
CAO | CBD | sing | 1.38Å | 1.39Å | Aromatic |
CAN | CBC | doub | 1.38Å | 1.39Å | Aromatic |
CAQ | CBC | sing | 1.38Å | 1.37Å | Aromatic |
CBD | CAV | sing | 1.51Å | 1.38Å | |
CBC | CAU | sing | 1.51Å | 1.39Å | |
CAV | CAT | sing | 1.53Å | 1.53Å | |
CAU | CAS | sing | 1.53Å | 1.52Å | |
CAT | NAB | sing | 1.47Å | 1.47Å | |
CAS | NAA | sing | 1.47Å | 1.48Å | |
NAA | H1 | sing | 1.01Å | 1.00Å | |
NAA | H2 | sing | 1.01Å | 1.00Å | |
CAS | H4 | sing | 1.09Å | 1.10Å | |
CAS | H5 | sing | 1.09Å | 1.10Å | |
CAU | H6 | sing | 1.09Å | 1.10Å | |
CAU | H7 | sing | 1.09Å | 1.10Å | |
CAQ | H8 | sing | 1.08Å | 1.08Å | |
CAN | H9 | sing | 1.08Å | 1.08Å | |
CAL | H10 | sing | 1.08Å | 1.08Å | |
CAP | H11 | sing | 1.08Å | 1.08Å | |
CAJ | H12 | sing | 1.08Å | 1.08Å | |
CAI | H13 | sing | 1.08Å | 1.08Å | |
CAK | H14 | sing | 1.08Å | 1.08Å | |
CAR | H15 | sing | 1.08Å | 1.08Å | |
CAM | H16 | sing | 1.08Å | 1.08Å | |
CAO | H17 | sing | 1.08Å | 1.08Å | |
CAV | H18 | sing | 1.09Å | 1.10Å | |
CAV | H19 | sing | 1.09Å | 1.10Å | |
CAT | H20 | sing | 1.09Å | 1.10Å | |
CAT | H21 | sing | 1.09Å | 1.10Å | |
NAB | H22 | sing | 1.01Å | 1.00Å | |
NAB | H23 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAK | CAI | CAJ | 119.3° | 120.3° |
CAI | CAK | CAZ | 119.5° | 120.2° |
CAK | CAI | H13 | 120.4° | 119.9° |
CAI | CAK | H14 | 120.3° | 119.9° |
CAI | CAJ | CAY | 122.6° | 120.2° |
CAI | CAJ | H12 | 118.7° | 119.9° |
CAJ | CAI | H13 | 120.3° | 119.8° |
CAK | CAZ | CAF | 120.1° | 120.1° |
CAK | CAZ | CAP | 119.8° | 119.9° |
CAZ | CAK | H14 | 120.3° | 119.9° |
CAJ | CAY | CAP | 117.8° | 119.8° |
CAJ | CAY | CAE | 119.4° | 120.1° |
CAY | CAJ | H12 | 118.7° | 119.9° |
CAF | CAZ | CAP | 120.2° | 120.1° |
CAZ | CAF | CAH | 178.0° | 179.9° |
CAZ | CAP | CAY | 121.0° | 119.7° |
CAZ | CAP | H11 | 119.5° | 120.2° |
CAP | CAY | CAE | 122.8° | 120.1° |
CAY | CAP | H11 | 119.5° | 120.1° |
CAY | CAE | CAG | 178.2° | 179.9° |
CAF | CAH | CBB | 178.7° | 180.0° |
CAE | CAG | CBA | 177.8° | 180.0° |
CAH | CBB | CAM | 120.9° | 120.1° |
CAH | CBB | CAR | 120.4° | 120.2° |
BRC | CAW | CAL | 120.8° | 119.9° |
BRC | CAW | CAN | 122.2° | 119.9° |
BRD | CAX | CAM | 121.4° | 120.0° |
BRD | CAX | CAO | 119.5° | 119.9° |
CBB | CAM | CAX | 121.6° | 119.8° |
CAM | CBB | CAR | 118.7° | 119.7° |
CBB | CAM | H16 | 119.2° | 120.1° |
CAM | CAX | CAO | 119.1° | 120.1° |
CAX | CAM | H16 | 119.2° | 120.0° |
CAG | CBA | CAL | 122.3° | 120.2° |
CAG | CBA | CAQ | 121.2° | 120.1° |
CAW | CAL | CBA | 124.8° | 119.8° |
CAL | CAW | CAN | 117.0° | 120.1° |
CAW | CAL | H10 | 117.6° | 120.1° |
CAL | CBA | CAQ | 116.4° | 119.7° |
CBA | CAL | H10 | 117.6° | 120.1° |
CBB | CAR | CBD | 119.7° | 119.8° |
CBB | CAR | H15 | 120.2° | 120.1° |
CAX | CAO | CBD | 120.3° | 120.4° |
CAX | CAO | H17 | 119.8° | 119.8° |
CAW | CAN | CBC | 120.1° | 120.3° |
CAW | CAN | H9 | 119.9° | 119.8° |
CBA | CAQ | CBC | 121.1° | 119.9° |
CBA | CAQ | H8 | 119.4° | 120.1° |
CAR | CBD | CAO | 120.6° | 120.2° |
CAR | CBD | CAV | 120.5° | 119.9° |
CBD | CAR | H15 | 120.2° | 120.1° |
CAO | CBD | CAV | 118.9° | 119.9° |
CBD | CAO | H17 | 119.9° | 119.9° |
CAN | CBC | CAQ | 120.6° | 120.2° |
CAN | CBC | CAU | 121.4° | 119.9° |
CBC | CAN | H9 | 120.0° | 119.8° |
CAQ | CBC | CAU | 118.0° | 119.9° |
CBC | CAQ | H8 | 119.5° | 120.1° |
CBD | CAV | CAT | 110.1° | 109.4° |
CBD | CAV | H18 | 109.3° | 109.4° |
CBD | CAV | H19 | 109.3° | 109.4° |
CBC | CAU | CAS | 110.9° | 109.5° |
CBC | CAU | H6 | 109.1° | 109.4° |
CBC | CAU | H7 | 109.1° | 109.5° |
CAV | CAT | NAB | 116.5° | 109.4° |
CAT | CAV | H18 | 109.3° | 109.5° |
CAT | CAV | H19 | 109.3° | 109.5° |
CAV | CAT | H20 | 107.7° | 109.5° |
CAV | CAT | H21 | 107.7° | 109.5° |
CAU | CAS | NAA | 113.7° | 109.5° |
CAU | CAS | H4 | 108.4° | 109.5° |
CAU | CAS | H5 | 108.4° | 109.5° |
CAS | CAU | H6 | 109.1° | 109.5° |
CAS | CAU | H7 | 109.1° | 109.5° |
NAB | CAT | H20 | 107.7° | 109.5° |
NAB | CAT | H21 | 107.7° | 109.5° |
CAT | NAB | H22 | 109.5° | 111.0° |
CAT | NAB | H23 | 109.5° | 111.0° |
CAS | NAA | H1 | 109.5° | 111.0° |
CAS | NAA | H2 | 109.5° | 111.0° |
NAA | CAS | H4 | 108.4° | 109.5° |
NAA | CAS | H5 | 108.4° | 109.4° |
H1 | NAA | H2 | 109.5° | 111.0° |
H4 | CAS | H5 | 109.5° | 109.4° |
H6 | CAU | H7 | 109.4° | 109.5° |
H18 | CAV | H19 | 109.5° | 109.5° |
H20 | CAT | H21 | 109.5° | 109.5° |
H22 | NAB | H23 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAK | CAI | CAJ | H13 | 180.0° | 179.7° |
CAI | CAK | CAZ | H14 | 180.0° | 179.7° |
CAK | CAI | CAJ | CAY | 1.9° | 0.0° |
CAI | CAK | CAZ | CAF | 179.4° | 180.0° |
CAI | CAK | CAZ | CAP | 0.3° | 0.6° |
CAK | CAI | CAJ | H12 | 178.1° | 180.0° |
CAJ | CAI | CAK | CAZ | 1.2° | 0.3° |
CAI | CAJ | CAY | H12 | 180.0° | 180.0° |
CAI | CAJ | CAY | CAP | 1.6° | 0.0° |
CAI | CAJ | CAY | CAE | 179.2° | 179.7° |
CAJ | CAI | CAK | H14 | 178.8° | 180.0° |
CAK | CAZ | CAF | CAP | 179.0° | 179.4° |
CAK | CAZ | CAP | CAY | 0.1° | 0.6° |
CAK | CAZ | CAF | CAH | 143.3° | 123.4° |
CAK | CAZ | CAP | H11 | 180.0° | 179.4° |
CAZ | CAK | CAI | H13 | 178.8° | 180.0° |
CAJ | CAY | CAP | CAZ | 0.7° | 0.2° |
CAJ | CAY | CAP | CAE | 179.2° | 179.8° |
CAJ | CAY | CAE | CAG | 5.7° | 24.6° |
CAJ | CAY | CAP | H11 | 179.4° | 179.7° |
CAY | CAJ | CAI | H13 | 178.1° | 179.7° |
CAF | CAZ | CAP | CAY | 179.1° | 180.0° |
CAZ | CAF | CAH | CBB | 23.8° | 140.8° |
CAF | CAZ | CAP | H11 | 0.9° | 0.1° |
CAF | CAZ | CAK | H14 | 0.7° | 0.2° |
CAZ | CAP | CAY | H11 | 180.0° | 180.0° |
CAZ | CAP | CAY | CAE | 179.9° | 180.0° |
CAP | CAZ | CAF | CAH | 37.6° | 56.0° |
CAP | CAZ | CAK | H14 | 179.7° | 179.7° |
CAP | CAY | CAE | CAG | 173.5° | 155.1° |
CAP | CAY | CAJ | H12 | 178.4° | 179.9° |
CAY | CAE | CAG | CBA | 1.8° | 164.5° |
CAE | CAY | CAP | H11 | 0.1° | 0.0° |
CAE | CAY | CAJ | H12 | 0.8° | 0.3° |
CAF | CAH | CBB | CAM | 164.9° | 96.1° |
CAF | CAH | CBB | CAR | 15.2° | 84.2° |
CAE | CAG | CBA | CAL | 5.7° | 139.6° |
CAE | CAG | CBA | CAQ | 175.0° | 40.0° |
CAH | CBB | CAM | CAR | 179.9° | 179.7° |
CAH | CBB | CAM | CAX | 179.3° | 180.0° |
CAH | CBB | CAR | CBD | 179.0° | 180.0° |
CAH | CBB | CAR | H15 | 1.0° | 0.0° |
CAH | CBB | CAM | H16 | 0.7° | 0.1° |
BRC | CAW | CAL | CAN | 179.1° | 180.0° |
BRC | CAW | CAL | CBA | 178.9° | 179.7° |
BRC | CAW | CAN | CBC | 179.4° | 180.0° |
BRC | CAW | CAN | H9 | 0.6° | 0.0° |
BRC | CAW | CAL | H10 | 1.1° | 0.0° |
BRD | CAX | CAM | CBB | 179.7° | 180.0° |
BRD | CAX | CAM | CAO | 179.4° | 180.0° |
BRD | CAX | CAO | CBD | 179.7° | 179.7° |
BRD | CAX | CAM | H16 | 0.3° | 0.0° |
BRD | CAX | CAO | H17 | 0.3° | 0.0° |
CBB | CAM | CAX | H16 | 180.0° | 179.9° |
CBB | CAM | CAX | CAO | 0.3° | 0.0° |
CAM | CBB | CAR | CBD | 1.1° | 0.3° |
CAM | CBB | CAR | H15 | 178.9° | 179.7° |
CAX | CAM | CBB | CAR | 0.7° | 0.3° |
CAM | CAX | CAO | CBD | 0.3° | 0.2° |
CAM | CAX | CAO | H17 | 179.7° | 180.0° |
CAG | CBA | CAL | CAW | 179.3° | 180.0° |
CAG | CBA | CAL | CAQ | 179.4° | 179.7° |
CAG | CBA | CAQ | CBC | 178.5° | 179.7° |
CAG | CBA | CAQ | H8 | 1.5° | 0.3° |
CAG | CBA | CAL | H10 | 0.7° | 0.3° |
CAW | CAL | CBA | H10 | 180.0° | 179.7° |
CAW | CAL | CBA | CAQ | 0.1° | 0.4° |
CAL | CAW | CAN | CBC | 0.3° | 0.0° |
CAL | CAW | CAN | H9 | 179.7° | 180.0° |
CBA | CAL | CAW | CAN | 0.3° | 0.4° |
CAL | CBA | CAQ | CBC | 0.9° | 0.1° |
CAL | CBA | CAQ | H8 | 179.1° | 179.9° |
CBB | CAR | CBD | H15 | 180.0° | 180.0° |
CBB | CAR | CBD | CAO | 1.1° | 0.0° |
CBB | CAR | CBD | CAV | 179.1° | 180.0° |
CAR | CBB | CAM | H16 | 179.2° | 179.7° |
CAX | CAO | CBD | CAR | 0.7° | 0.2° |
CAX | CAO | CBD | H17 | 180.0° | 179.7° |
CAX | CAO | CBD | CAV | 179.5° | 179.7° |
CAO | CAX | CAM | H16 | 179.7° | 179.9° |
CAW | CAN | CBC | H9 | 180.0° | 180.0° |
CAW | CAN | CBC | CAQ | 1.1° | 0.2° |
CAW | CAN | CBC | CAU | 179.7° | 180.0° |
CAN | CAW | CAL | H10 | 179.8° | 180.0° |
CBA | CAQ | CBC | CAN | 1.4° | 0.2° |
CBA | CAQ | CBC | H8 | 180.0° | 180.0° |
CBA | CAQ | CBC | CAU | 179.9° | 180.0° |
CAQ | CBA | CAL | H10 | 179.9° | 180.0° |
CAR | CBD | CAO | CAV | 179.8° | 180.0° |
CAR | CBD | CAV | CAT | 104.8° | 90.0° |
CAR | CBD | CAO | H17 | 179.3° | 180.0° |
CAR | CBD | CAV | H18 | 15.3° | 150.0° |
CAR | CBD | CAV | H19 | 135.2° | 30.0° |
CAO | CBD | CAV | CAT | 75.4° | 90.0° |
CAO | CBD | CAR | H15 | 178.9° | 180.0° |
CAO | CBD | CAV | H18 | 164.5° | 30.0° |
CAO | CBD | CAV | H19 | 44.7° | 150.0° |
CAN | CBC | CAQ | CAU | 178.7° | 179.8° |
CAN | CBC | CAU | CAS | 13.1° | 90.2° |
CAN | CBC | CAU | H6 | 107.2° | 149.7° |
CAN | CBC | CAU | H7 | 133.3° | 29.8° |
CAN | CBC | CAQ | H8 | 178.6° | 179.8° |
CAQ | CBC | CAU | CAS | 168.3° | 90.0° |
CAQ | CBC | CAU | H6 | 71.5° | 30.0° |
CAQ | CBC | CAU | H7 | 48.0° | 150.0° |
CAQ | CBC | CAN | H9 | 178.9° | 179.7° |
CBD | CAV | CAT | H18 | 120.1° | 120.0° |
CBD | CAV | CAT | H19 | 120.1° | 120.0° |
CBD | CAV | CAT | NAB | 110.2° | 180.0° |
CAV | CBD | CAR | H15 | 0.9° | 0.0° |
CAV | CBD | CAO | H17 | 0.5° | 0.0° |
CBD | CAV | H18 | H19 | 119.8° | 120.0° |
CBD | CAV | CAT | H20 | 128.8° | 60.0° |
CBD | CAV | CAT | H21 | 10.8° | 60.0° |
CBC | CAU | CAS | H6 | 120.2° | 120.0° |
CBC | CAU | CAS | H7 | 120.2° | 120.0° |
CBC | CAU | CAS | NAA | 141.6° | 180.0° |
CBC | CAU | CAS | H4 | 97.8° | 60.0° |
CBC | CAU | CAS | H5 | 21.0° | 60.0° |
CBC | CAU | H6 | H7 | 119.3° | 120.0° |
CAU | CBC | CAQ | H8 | 0.1° | 0.0° |
CAU | CBC | CAN | H9 | 0.2° | 0.0° |
CAV | CAT | NAB | H20 | 121.0° | 120.0° |
CAV | CAT | NAB | H21 | 121.0° | 120.0° |
CAT | CAV | H18 | H19 | 119.7° | 120.1° |
CAV | CAT | H20 | H21 | 116.8° | 120.0° |
CAV | CAT | NAB | H22 | 180.0° | 56.0° |
CAV | CAT | NAB | H23 | 60.0° | 180.0° |
CAU | CAS | NAA | H4 | 120.7° | 120.1° |
CAU | CAS | NAA | H5 | 120.6° | 120.0° |
CAU | CAS | NAA | H1 | 180.0° | 180.0° |
CAU | CAS | NAA | H2 | 60.0° | 56.0° |
CAU | CAS | H4 | H5 | 118.1° | 120.0° |
CAS | CAU | H6 | H7 | 119.4° | 120.0° |
NAB | CAT | CAV | H18 | 9.8° | 60.0° |
NAB | CAT | CAV | H19 | 129.7° | 60.0° |
NAB | CAT | H20 | H21 | 116.8° | 120.0° |
CAT | NAB | H22 | H23 | 120.0° | 123.9° |
CAS | NAA | H1 | H2 | 120.0° | 123.9° |
NAA | CAS | H4 | H5 | 118.1° | 120.0° |
NAA | CAS | CAU | H6 | 21.4° | 60.0° |
NAA | CAS | CAU | H7 | 98.2° | 60.0° |
H1 | NAA | CAS | H4 | 59.4° | 59.9° |
H1 | NAA | CAS | H5 | 59.4° | 60.0° |
H2 | NAA | CAS | H4 | 179.4° | 64.0° |
H2 | NAA | CAS | H5 | 60.6° | 176.0° |
H4 | CAS | CAU | H6 | 142.0° | 180.0° |
H4 | CAS | CAU | H7 | 22.5° | 60.0° |
H5 | CAS | CAU | H6 | 99.2° | 60.0° |
H5 | CAS | CAU | H7 | 141.2° | NaN° |
H12 | CAJ | CAI | H13 | 1.9° | 0.3° |
H13 | CAI | CAK | H14 | 1.2° | 0.3° |
H18 | CAV | CAT | H20 | 111.2° | 180.0° |
H18 | CAV | CAT | H21 | 130.9° | 60.0° |
H19 | CAV | CAT | H20 | 8.7° | 59.9° |
H19 | CAV | CAT | H21 | 109.3° | 180.0° |
H20 | CAT | NAB | H22 | 59.0° | 63.9° |
H20 | CAT | NAB | H23 | 179.0° | 60.0° |
H21 | CAT | NAB | H22 | 59.0° | 176.0° |
H21 | CAT | NAB | H23 | 61.0° | 60.0° |