J04
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CBB | OBA | sing | 1.43Å | 1.40Å | |
CAL | OAK | sing | 1.43Å | 1.41Å | |
OBA | CAU | sing | 1.36Å | 1.41Å | |
CAT | CAU | doub | 1.39Å | 1.39Å | Aromatic |
CAT | CAS | sing | 1.38Å | 1.40Å | Aromatic |
CAR | CAS | sing | 1.51Å | 1.56Å | |
CAR | NAI | sing | 1.47Å | 1.47Å | |
CAA | CAB | doub | 1.36Å | 1.38Å | Aromatic |
CAA | CAF | sing | 1.41Å | 1.41Å | Aromatic |
CAJ | NAI | doub | 1.31Å | 1.39Å | Aromatic |
CAJ | CAF | sing | 1.40Å | 1.39Å | Aromatic |
OAK | CAB | sing | 1.36Å | 1.41Å | |
CAU | CAV | sing | 1.39Å | 1.39Å | Aromatic |
CAS | CAX | doub | 1.38Å | 1.41Å | Aromatic |
NAI | CAH | sing | 1.33Å | 1.39Å | Aromatic |
CAB | CAC | sing | 1.40Å | 1.36Å | Aromatic |
CAF | CAE | doub | 1.42Å | 1.35Å | Aromatic |
CBC | OAZ | sing | 1.43Å | 1.40Å | |
CAV | OAZ | sing | 1.36Å | 1.41Å | |
CAV | CAW | doub | 1.39Å | 1.38Å | Aromatic |
CAX | CAW | sing | 1.39Å | 1.41Å | Aromatic |
CAW | OAY | sing | 1.36Å | 1.42Å | |
CAC | OAM | sing | 1.36Å | 1.40Å | |
CAC | CAD | doub | 1.37Å | 1.39Å | Aromatic |
CAE | CAG | sing | 1.41Å | 1.33Å | Aromatic |
CAE | CAD | sing | 1.40Å | 1.41Å | Aromatic |
CAH | CAG | doub | 1.36Å | 1.41Å | Aromatic |
OAY | CBD | sing | 1.43Å | 1.40Å | |
OAM | SAN | sing | 1.52Å | 1.65Å | |
OAO | SAN | doub | 1.42Å | 1.62Å | |
SAN | NAQ | sing | 1.66Å | 1.69Å | |
SAN | OAP | doub | 1.42Å | 1.62Å | |
CBB | H1 | sing | 1.09Å | 1.10Å | |
CBB | H2 | sing | 1.09Å | 1.10Å | |
CBB | H3 | sing | 1.09Å | 1.10Å | |
CAT | H4 | sing | 1.08Å | 1.08Å | |
CBC | H5 | sing | 1.09Å | 1.10Å | |
CBC | H6 | sing | 1.09Å | 1.10Å | |
CBC | H7 | sing | 1.09Å | 1.10Å | |
CBD | H8 | sing | 1.09Å | 1.10Å | |
CBD | H9 | sing | 1.09Å | 1.10Å | |
CBD | H10 | sing | 1.09Å | 1.10Å | |
CAX | H11 | sing | 1.08Å | 1.08Å | |
CAR | H12 | sing | 1.09Å | 1.10Å | |
CAR | H13 | sing | 1.09Å | 1.10Å | |
CAJ | H14 | sing | 1.08Å | 1.08Å | |
CAH | H15 | sing | 1.08Å | 1.08Å | |
CAG | H16 | sing | 1.08Å | 1.08Å | |
CAD | H17 | sing | 1.08Å | 1.08Å | |
CAA | H18 | sing | 1.08Å | 1.08Å | |
CAL | H19 | sing | 1.09Å | 1.10Å | |
CAL | H20 | sing | 1.09Å | 1.10Å | |
CAL | H21 | sing | 1.09Å | 1.10Å | |
NAQ | H22 | sing | 0.97Å | 1.00Å | |
NAQ | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CBB | OBA | CAU | 112.0° | 117.0° |
OBA | CBB | H1 | 109.5° | 109.4° |
OBA | CBB | H2 | 109.5° | 109.4° |
OBA | CBB | H3 | 109.5° | 109.5° |
CAL | OAK | CAB | 116.1° | 117.0° |
OAK | CAL | H19 | 109.5° | 109.5° |
OAK | CAL | H20 | 109.5° | 109.5° |
OAK | CAL | H21 | 109.4° | 109.5° |
OBA | CAU | CAT | 120.7° | 120.1° |
OBA | CAU | CAV | 118.9° | 120.0° |
CAU | CAT | CAS | 121.0° | 120.1° |
CAT | CAU | CAV | 120.3° | 119.9° |
CAU | CAT | H4 | 119.5° | 119.9° |
CAT | CAS | CAR | 118.0° | 119.9° |
CAT | CAS | CAX | 117.7° | 120.2° |
CAS | CAT | H4 | 119.5° | 119.9° |
CAS | CAR | NAI | 117.2° | 109.5° |
CAR | CAS | CAX | 124.3° | 119.9° |
CAS | CAR | H12 | 107.5° | 109.5° |
CAS | CAR | H13 | 107.5° | 109.5° |
CAR | NAI | CAJ | 120.1° | 118.6° |
CAR | NAI | CAH | 122.3° | 118.6° |
NAI | CAR | H12 | 107.5° | 109.5° |
NAI | CAR | H13 | 107.5° | 109.5° |
CAB | CAA | CAF | 118.1° | 119.5° |
CAA | CAB | OAK | 122.4° | 119.5° |
CAA | CAB | CAC | 120.5° | 120.9° |
CAB | CAA | H18 | 120.9° | 120.3° |
CAA | CAF | CAJ | 117.8° | 122.0° |
CAA | CAF | CAE | 121.2° | 119.4° |
CAF | CAA | H18 | 121.0° | 120.2° |
NAI | CAJ | CAF | 119.2° | 119.8° |
CAJ | NAI | CAH | 117.5° | 122.8° |
NAI | CAJ | H14 | 120.4° | 120.1° |
CAJ | CAF | CAE | 121.0° | 118.6° |
CAF | CAJ | H14 | 120.4° | 120.0° |
OAK | CAB | CAC | 117.1° | 119.6° |
CAU | CAV | OAZ | 120.6° | 120.1° |
CAU | CAV | CAW | 120.3° | 119.8° |
CAS | CAX | CAW | 121.2° | 120.1° |
CAS | CAX | H11 | 119.4° | 120.0° |
NAI | CAH | CAG | 122.3° | 121.9° |
NAI | CAH | H15 | 118.9° | 119.1° |
CAB | CAC | OAM | 114.1° | 119.6° |
CAB | CAC | CAD | 122.4° | 120.9° |
CAF | CAE | CAG | 122.2° | 118.2° |
CAF | CAE | CAD | 120.6° | 119.7° |
CBC | OAZ | CAV | 113.8° | 117.0° |
OAZ | CBC | H5 | 109.5° | 109.5° |
OAZ | CBC | H6 | 109.5° | 109.5° |
OAZ | CBC | H7 | 109.5° | 109.5° |
OAZ | CAV | CAW | 119.0° | 120.1° |
CAV | CAW | CAX | 119.4° | 119.9° |
CAV | CAW | OAY | 115.4° | 120.0° |
CAX | CAW | OAY | 125.2° | 120.0° |
CAW | CAX | H11 | 119.4° | 120.0° |
CAW | OAY | CBD | 119.2° | 117.0° |
OAM | CAC | CAD | 123.4° | 119.6° |
CAC | OAM | SAN | 123.2° | 114.0° |
CAC | CAD | CAE | 117.2° | 119.5° |
CAC | CAD | H17 | 121.4° | 120.2° |
CAG | CAE | CAD | 117.1° | 122.1° |
CAE | CAG | CAH | 117.6° | 118.7° |
CAE | CAG | H16 | 121.2° | 120.6° |
CAE | CAD | H17 | 121.4° | 120.2° |
CAG | CAH | H15 | 118.9° | 119.0° |
CAH | CAG | H16 | 121.2° | 120.7° |
OAY | CBD | H8 | 109.5° | 109.5° |
OAY | CBD | H9 | 109.4° | 109.5° |
OAY | CBD | H10 | 109.5° | 109.5° |
OAM | SAN | OAO | 107.3° | 106.4° |
OAM | SAN | NAQ | 101.8° | 107.2° |
OAM | SAN | OAP | 110.5° | 106.4° |
OAO | SAN | NAQ | 111.7° | 106.4° |
OAO | SAN | OAP | 114.5° | 123.1° |
NAQ | SAN | OAP | 110.2° | 106.4° |
SAN | NAQ | H22 | 109.5° | 120.0° |
SAN | NAQ | H23 | 109.5° | 120.0° |
H1 | CBB | H2 | 109.4° | 109.5° |
H1 | CBB | H3 | 109.5° | 109.5° |
H2 | CBB | H3 | 109.5° | 109.5° |
H5 | CBC | H6 | 109.5° | 109.5° |
H5 | CBC | H7 | 109.4° | 109.4° |
H6 | CBC | H7 | 109.5° | 109.5° |
H8 | CBD | H9 | 109.5° | 109.5° |
H8 | CBD | H10 | 109.5° | 109.5° |
H9 | CBD | H10 | 109.5° | 109.5° |
H12 | CAR | H13 | 109.5° | 109.4° |
H19 | CAL | H20 | 109.4° | 109.4° |
H19 | CAL | H21 | 109.5° | 109.5° |
H20 | CAL | H21 | 109.5° | 109.4° |
H22 | NAQ | H23 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CBB | OBA | CAU | CAT | 3.9° | 0.3° |
CBB | OBA | CAU | CAV | 175.2° | 180.0° |
OBA | CBB | H1 | H2 | 120.0° | 119.9° |
OBA | CBB | H1 | H3 | 120.0° | 120.0° |
OBA | CBB | H2 | H3 | 120.0° | 120.0° |
CAL | OAK | CAB | CAA | 16.9° | 0.0° |
CAL | OAK | CAB | CAC | 164.2° | 179.9° |
OAK | CAL | H19 | H20 | 120.0° | 120.0° |
OAK | CAL | H19 | H21 | 120.0° | 120.1° |
OAK | CAL | H20 | H21 | 120.0° | 120.1° |
OBA | CAU | CAT | CAV | 179.0° | 179.7° |
OBA | CAU | CAT | CAS | 179.5° | 180.0° |
OBA | CAU | CAV | OAZ | 0.6° | 0.0° |
OBA | CAU | CAV | CAW | 179.6° | 180.0° |
CAU | OBA | CBB | H1 | 180.0° | 180.0° |
CAU | OBA | CBB | H2 | 60.0° | 60.0° |
CAU | OBA | CBB | H3 | 60.0° | 60.0° |
OBA | CAU | CAT | H4 | 0.5° | 0.0° |
CAU | CAT | CAS | H4 | 180.0° | 180.0° |
CAU | CAT | CAS | CAR | 179.1° | 180.0° |
CAU | CAT | CAS | CAX | 0.4° | 0.0° |
CAT | CAU | CAV | OAZ | 179.6° | 179.8° |
CAT | CAU | CAV | CAW | 0.5° | 0.3° |
CAT | CAS | CAR | CAX | 179.4° | 180.0° |
CAT | CAS | CAR | NAI | 171.6° | 90.0° |
CAS | CAT | CAU | CAV | 0.5° | 0.3° |
CAT | CAS | CAX | CAW | 0.2° | 0.3° |
CAT | CAS | CAX | H11 | 179.8° | 180.0° |
CAT | CAS | CAR | H12 | 50.5° | 150.0° |
CAT | CAS | CAR | H13 | 67.3° | 30.0° |
CAS | CAR | NAI | H12 | 121.1° | 120.0° |
CAS | CAR | NAI | H13 | 121.1° | 120.0° |
CAS | CAR | NAI | CAJ | 129.6° | 89.7° |
CAS | CAR | NAI | CAH | 53.3° | 90.0° |
CAR | CAS | CAX | CAW | 179.2° | 179.7° |
CAR | CAS | CAT | H4 | 0.9° | 0.0° |
CAR | CAS | CAX | H11 | 0.8° | 0.0° |
CAS | CAR | H12 | H13 | 116.5° | 120.0° |
CAR | NAI | CAJ | CAH | 177.2° | 179.7° |
CAR | NAI | CAJ | CAF | 180.0° | 179.9° |
NAI | CAR | CAS | CAX | 7.8° | 90.0° |
CAR | NAI | CAH | CAG | 179.9° | 179.9° |
NAI | CAR | H12 | H13 | 116.5° | 120.0° |
CAR | NAI | CAJ | H14 | 0.0° | 0.1° |
CAR | NAI | CAH | H15 | 0.1° | 0.0° |
CAB | CAA | CAF | H18 | 180.0° | 179.8° |
CAB | CAA | CAF | CAJ | 179.8° | 180.0° |
CAA | CAB | OAK | CAC | 178.9° | 179.8° |
CAB | CAA | CAF | CAE | 0.1° | 0.0° |
CAA | CAB | CAC | OAM | 177.5° | 180.0° |
CAA | CAB | CAC | CAD | 0.8° | 0.4° |
CAA | CAF | CAJ | NAI | 178.2° | 180.0° |
CAA | CAF | CAJ | CAE | 179.9° | 180.0° |
CAF | CAA | CAB | OAK | 179.5° | 180.0° |
CAF | CAA | CAB | CAC | 0.7° | 0.2° |
CAA | CAF | CAE | CAG | 179.4° | 179.8° |
CAA | CAF | CAE | CAD | 0.5° | 0.0° |
CAA | CAF | CAJ | H14 | 1.7° | 0.0° |
NAI | CAJ | CAF | H14 | 180.0° | 180.0° |
NAI | CAJ | CAF | CAE | 1.9° | 0.0° |
CAJ | NAI | CAH | CAG | 2.8° | 0.2° |
CAJ | NAI | CAR | H12 | 109.3° | 150.3° |
CAJ | NAI | CAR | H13 | 8.5° | 30.3° |
CAJ | NAI | CAH | H15 | 177.2° | 179.7° |
CAF | CAJ | NAI | CAH | 2.8° | 0.2° |
CAJ | CAF | CAE | CAG | 0.7° | 0.2° |
CAJ | CAF | CAE | CAD | 179.7° | 180.0° |
CAJ | CAF | CAA | H18 | 0.2° | 0.2° |
OAK | CAB | CAC | OAM | 1.4° | 0.1° |
OAK | CAB | CAC | CAD | 179.7° | 179.8° |
OAK | CAB | CAA | H18 | 0.5° | 0.2° |
CAB | OAK | CAL | H19 | 180.0° | 60.0° |
CAB | OAK | CAL | H20 | 60.0° | 60.0° |
CAB | OAK | CAL | H21 | 60.0° | 180.0° |
CAU | CAV | OAZ | CBC | 105.8° | 90.0° |
CAU | CAV | OAZ | CAW | 179.8° | 179.9° |
CAU | CAV | CAW | CAX | 0.4° | 0.0° |
CAU | CAV | CAW | OAY | 179.9° | 180.0° |
CAV | CAU | CAT | H4 | 179.5° | 179.8° |
CAS | CAX | CAW | CAV | 0.2° | 0.3° |
CAS | CAX | CAW | H11 | 180.0° | 179.7° |
CAS | CAX | CAW | OAY | 179.7° | 179.7° |
CAX | CAS | CAT | H4 | 179.6° | 179.9° |
CAX | CAS | CAR | H12 | 128.9° | 30.0° |
CAX | CAS | CAR | H13 | 113.4° | 150.0° |
NAI | CAH | CAG | CAE | 1.7° | 0.1° |
NAI | CAH | CAG | H15 | 180.0° | 179.9° |
CAH | NAI | CAR | H12 | 67.8° | 30.0° |
CAH | NAI | CAR | H13 | 174.5° | 150.0° |
CAH | NAI | CAJ | H14 | 177.2° | 179.8° |
NAI | CAH | CAG | H16 | 178.3° | 180.0° |
CAB | CAC | OAM | CAD | 178.3° | 179.7° |
CAB | CAC | CAD | CAE | 0.2° | 0.4° |
CAB | CAC | OAM | SAN | 152.5° | 90.1° |
CAB | CAC | CAD | H17 | 179.7° | 179.6° |
CAC | CAB | CAA | H18 | 179.4° | 180.0° |
CAF | CAE | CAD | CAC | 0.4° | 0.2° |
CAF | CAE | CAG | CAD | 179.0° | 179.7° |
CAF | CAE | CAG | CAH | 0.6° | 0.3° |
CAE | CAF | CAJ | H14 | 178.1° | 180.0° |
CAF | CAE | CAG | H16 | 179.4° | 179.8° |
CAF | CAE | CAD | H17 | 179.6° | 179.7° |
CAE | CAF | CAA | H18 | 180.0° | 179.8° |
CBC | OAZ | CAV | CAW | 74.4° | 89.9° |
OAZ | CBC | H5 | H6 | 120.0° | 120.0° |
OAZ | CBC | H5 | H7 | 120.0° | 120.0° |
OAZ | CBC | H6 | H7 | 120.0° | 120.0° |
OAZ | CAV | CAW | CAX | 179.8° | 180.0° |
OAZ | CAV | CAW | OAY | 0.2° | 0.0° |
CAV | OAZ | CBC | H5 | 180.0° | 60.0° |
CAV | OAZ | CBC | H6 | 60.0° | 60.0° |
CAV | OAZ | CBC | H7 | 60.0° | 180.0° |
CAV | CAW | CAX | OAY | 179.5° | 180.0° |
CAV | CAW | OAY | CBD | 175.9° | 180.0° |
CAV | CAW | CAX | H11 | 179.8° | 180.0° |
CAX | CAW | OAY | CBD | 3.6° | 0.0° |
CAW | OAY | CBD | H8 | 180.0° | 60.0° |
CAW | OAY | CBD | H9 | 60.0° | 60.0° |
CAW | OAY | CBD | H10 | 60.0° | 180.0° |
OAY | CAW | CAX | H11 | 0.3° | 0.0° |
OAM | CAC | CAD | CAE | 177.9° | 179.9° |
CAC | OAM | SAN | OAO | 51.6° | 171.4° |
CAC | OAM | SAN | NAQ | 169.0° | 75.0° |
CAC | OAM | SAN | OAP | 74.0° | 38.6° |
OAM | CAC | CAD | H17 | 2.1° | 0.1° |
CAC | CAD | CAE | CAG | 179.4° | 180.0° |
CAC | CAD | CAE | H17 | 180.0° | 180.0° |
CAD | CAC | OAM | SAN | 29.2° | 89.6° |
CAE | CAG | CAH | H16 | 180.0° | 179.9° |
CAE | CAG | CAH | H15 | 178.3° | 180.0° |
CAG | CAE | CAD | H17 | 0.7° | 0.0° |
CAD | CAE | CAG | CAH | 179.6° | 180.0° |
CAD | CAE | CAG | H16 | 0.4° | 0.1° |
OAY | CBD | H8 | H9 | 120.0° | 120.0° |
OAY | CBD | H8 | H10 | 120.0° | 120.0° |
OAY | CBD | H9 | H10 | 120.0° | 120.0° |
OAM | SAN | OAO | NAQ | 110.7° | 114.1° |
OAM | SAN | OAO | OAP | 123.1° | 122.9° |
OAM | SAN | NAQ | OAP | 117.3° | 113.5° |
OAM | SAN | NAQ | H22 | 180.0° | 0.0° |
OAM | SAN | NAQ | H23 | 60.0° | 180.0° |
OAO | SAN | NAQ | OAP | 128.5° | 132.9° |
OAO | SAN | NAQ | H22 | 65.8° | 113.6° |
OAO | SAN | NAQ | H23 | 54.2° | 66.5° |
SAN | NAQ | H22 | H23 | 120.0° | 179.9° |
OAP | SAN | NAQ | H22 | 62.7° | 113.5° |
OAP | SAN | NAQ | H23 | 177.3° | 66.5° |
H1 | CBB | H2 | H3 | 120.0° | 120.1° |
H5 | CBC | H6 | H7 | 120.0° | 120.0° |
H8 | CBD | H9 | H10 | 120.0° | 120.0° |
H15 | CAH | CAG | H16 | 1.7° | 0.1° |
H19 | CAL | H20 | H21 | 120.0° | 119.9° |