04A
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAA | CBB | doub | 1.21Å | 1.24Å | |
CBC | OAB | doub | 1.21Å | 1.23Å | |
CAF | CAC | doub | 1.38Å | 1.40Å | Aromatic |
CAC | CAE | sing | 1.38Å | 1.40Å | Aromatic |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAG | CAD | doub | 1.38Å | 1.41Å | Aromatic |
CAH | CAD | sing | 1.38Å | 1.40Å | Aromatic |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAE | CAI | doub | 1.38Å | 1.39Å | Aromatic |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAF | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAK | CAG | sing | 1.38Å | 1.41Å | Aromatic |
CAG | HAG | sing | 1.08Å | 1.08Å | |
CAL | CAH | doub | 1.38Å | 1.41Å | Aromatic |
CAH | HAH | sing | 1.08Å | 1.08Å | |
CBD | CAI | sing | 1.38Å | 1.39Å | Aromatic |
CAI | HAI | sing | 1.08Å | 1.08Å | |
CAJ | CBD | doub | 1.38Å | 1.40Å | Aromatic |
CAJ | HAJ | sing | 1.08Å | 1.08Å | |
CBE | CAK | doub | 1.38Å | 1.41Å | Aromatic |
CAK | HAK | sing | 1.08Å | 1.08Å | |
CBE | CAL | sing | 1.38Å | 1.41Å | Aromatic |
CAL | HAL | sing | 1.08Å | 1.08Å | |
CAO | CAM | sing | 1.53Å | 1.49Å | |
CAM | SAY | sing | 1.81Å | 1.81Å | |
CAM | HAM | sing | 1.09Å | 1.10Å | |
CAM | HAMA | sing | 1.09Å | 1.10Å | |
SAY | CAN | sing | 1.81Å | 1.82Å | |
CAP | CAN | sing | 1.53Å | 1.52Å | |
CAN | HAN | sing | 1.09Å | 1.10Å | |
CAN | HANA | sing | 1.09Å | 1.10Å | |
CAO | CBF | sing | 1.51Å | 1.53Å | |
CAO | HAO | sing | 1.09Å | 1.10Å | |
CAO | HAOA | sing | 1.09Å | 1.10Å | |
CBG | CAP | sing | 1.51Å | 1.54Å | |
CAP | HAP | sing | 1.09Å | 1.10Å | |
CAP | HAPA | sing | 1.09Å | 1.10Å | |
CBB | CAQ | sing | 1.51Å | 1.53Å | |
CBD | CAQ | sing | 1.51Å | 1.36Å | |
CAQ | HAQ | sing | 1.09Å | 1.10Å | |
CAQ | HAQA | sing | 1.09Å | 1.10Å | |
CAR | CBE | sing | 1.51Å | 1.44Å | |
CAR | CBC | sing | 1.51Å | 1.56Å | |
CAR | HAR | sing | 1.09Å | 1.10Å | |
CAR | HARA | sing | 1.09Å | 1.10Å | |
CBF | NAS | doub | 1.29Å | 1.38Å | Aromatic |
NAS | NAU | sing | 1.26Å | 1.34Å | Aromatic |
NAV | NAT | sing | 1.26Å | 1.39Å | Aromatic |
NAT | CBG | doub | 1.30Å | 1.36Å | Aromatic |
CBH | NAU | doub | 1.30Å | 1.35Å | Aromatic |
NAV | CBI | doub | 1.30Å | 1.35Å | Aromatic |
CBB | NAW | sing | 1.35Å | 1.35Å | |
CBH | NAW | sing | 1.39Å | 1.33Å | |
NAW | HNAW | sing | 0.97Å | 1.00Å | |
NAX | CBI | sing | 1.39Å | 1.36Å | |
NAX | CBC | sing | 1.35Å | 1.35Å | |
NAX | HNAX | sing | 0.97Å | 1.00Å | |
SAZ | CBF | sing | 1.76Å | 1.63Å | Aromatic |
SAZ | CBH | sing | 1.71Å | 1.76Å | Aromatic |
CBI | SBA | sing | 1.71Å | 1.83Å | Aromatic |
CBG | SBA | sing | 1.76Å | 1.68Å | Aromatic |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAA | CBB | CAQ | 121.8° | 120.0° |
OAA | CBB | NAW | 126.3° | 120.0° |
OAB | CBC | CAR | 120.1° | 120.0° |
OAB | CBC | NAX | 122.8° | 120.0° |
CAF | CAC | CAE | 120.6° | 120.0° |
CAF | CAC | HAC | 119.7° | 120.0° |
CAC | CAF | CAJ | 119.2° | 120.0° |
CAC | CAF | HAF | 120.4° | 120.0° |
CAE | CAC | HAC | 119.7° | 120.0° |
CAC | CAE | CAI | 120.3° | 120.0° |
CAC | CAE | HAE | 119.9° | 120.0° |
CAG | CAD | CAH | 118.2° | 120.0° |
CAG | CAD | HAD | 120.9° | 120.0° |
CAD | CAG | CAK | 121.9° | 120.0° |
CAD | CAG | HAG | 119.0° | 120.0° |
CAH | CAD | HAD | 120.9° | 120.0° |
CAD | CAH | CAL | 119.9° | 120.0° |
CAD | CAH | HAH | 120.1° | 120.0° |
CAI | CAE | HAE | 119.9° | 120.0° |
CAE | CAI | CBD | 118.6° | 120.0° |
CAE | CAI | HAI | 120.7° | 119.9° |
CAJ | CAF | HAF | 120.4° | 120.0° |
CAF | CAJ | CBD | 119.5° | 120.0° |
CAF | CAJ | HAJ | 120.3° | 119.9° |
CAK | CAG | HAG | 119.1° | 120.0° |
CAG | CAK | CBE | 120.7° | 120.0° |
CAG | CAK | HAK | 119.7° | 120.0° |
CAL | CAH | HAH | 120.0° | 120.0° |
CAH | CAL | CBE | 122.8° | 120.0° |
CAH | CAL | HAL | 118.6° | 120.0° |
CBD | CAI | HAI | 120.7° | 120.0° |
CAI | CBD | CAJ | 121.8° | 120.0° |
CAI | CBD | CAQ | 119.4° | 120.0° |
CBD | CAJ | HAJ | 120.3° | 120.0° |
CAJ | CBD | CAQ | 118.8° | 120.0° |
CBE | CAK | HAK | 119.6° | 120.0° |
CAK | CBE | CAL | 116.6° | 120.0° |
CAK | CBE | CAR | 120.9° | 120.0° |
CBE | CAL | HAL | 118.6° | 120.0° |
CAL | CBE | CAR | 122.5° | 120.0° |
CAO | CAM | SAY | 113.2° | 109.5° |
CAO | CAM | HAM | 108.5° | 109.5° |
CAO | CAM | HAMA | 108.6° | 109.5° |
CAM | CAO | CBF | 113.0° | 109.5° |
CAM | CAO | HAO | 108.6° | 109.5° |
CAM | CAO | HAOA | 108.6° | 109.5° |
SAY | CAM | HAM | 108.5° | 109.5° |
SAY | CAM | HAMA | 108.5° | 109.5° |
CAM | SAY | CAN | 94.3° | 103.0° |
HAM | CAM | HAMA | 109.5° | 109.5° |
SAY | CAN | CAP | 112.4° | 109.5° |
SAY | CAN | HAN | 108.7° | 109.5° |
SAY | CAN | HANA | 108.8° | 109.5° |
CAP | CAN | HAN | 108.7° | 109.5° |
CAP | CAN | HANA | 108.7° | 109.4° |
CAN | CAP | CBG | 108.6° | 109.5° |
CAN | CAP | HAP | 109.7° | 109.4° |
CAN | CAP | HAPA | 109.7° | 109.5° |
HAN | CAN | HANA | 109.4° | 109.4° |
CBF | CAO | HAO | 108.6° | 109.5° |
CBF | CAO | HAOA | 108.6° | 109.5° |
CAO | CBF | NAS | 128.5° | 126.2° |
CAO | CBF | SAZ | 119.2° | 126.1° |
HAO | CAO | HAOA | 109.4° | 109.5° |
CBG | CAP | HAP | 109.7° | 109.5° |
CBG | CAP | HAPA | 109.7° | 109.5° |
CAP | CBG | NAT | 124.6° | 126.1° |
CAP | CBG | SBA | 124.2° | 126.2° |
HAP | CAP | HAPA | 109.5° | 109.5° |
CBB | CAQ | CBD | 113.4° | 109.5° |
CBB | CAQ | HAQ | 108.5° | 109.4° |
CBB | CAQ | HAQA | 108.5° | 109.4° |
CAQ | CBB | NAW | 111.7° | 120.0° |
CBD | CAQ | HAQ | 108.5° | 109.5° |
CBD | CAQ | HAQA | 108.5° | 109.5° |
HAQ | CAQ | HAQA | 109.5° | 109.5° |
CBE | CAR | CBC | 111.2° | 109.5° |
CBE | CAR | HAR | 109.0° | 109.5° |
CBE | CAR | HARA | 109.0° | 109.5° |
CBC | CAR | HAR | 109.0° | 109.5° |
CBC | CAR | HARA | 109.1° | 109.4° |
CAR | CBC | NAX | 117.1° | 120.1° |
HAR | CAR | HARA | 109.5° | 109.5° |
CBF | NAS | NAU | 114.7° | 116.6° |
NAS | CBF | SAZ | 112.3° | 107.7° |
NAS | NAU | CBH | 111.3° | 117.6° |
NAV | NAT | CBG | 115.1° | 116.5° |
NAT | NAV | CBI | 114.5° | 117.7° |
NAT | CBG | SBA | 111.2° | 107.7° |
NAU | CBH | NAW | 124.0° | 125.6° |
NAU | CBH | SAZ | 111.1° | 108.7° |
NAV | CBI | NAX | 122.7° | 125.7° |
NAV | CBI | SBA | 107.2° | 108.7° |
CBB | NAW | CBH | 122.1° | 120.0° |
CBB | NAW | HNAW | 119.0° | 120.0° |
CBH | NAW | HNAW | 119.0° | 120.0° |
NAW | CBH | SAZ | 124.7° | 125.6° |
CBI | NAX | CBC | 120.3° | 120.0° |
CBI | NAX | HNAX | 119.8° | 120.0° |
NAX | CBI | SBA | 130.0° | 125.7° |
CBC | NAX | HNAX | 119.9° | 120.0° |
CBF | SAZ | CBH | 90.6° | 89.3° |
CBI | SBA | CBG | 92.0° | 89.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAA | CBB | CAQ | NAW | 175.7° | 180.0° |
OAA | CBB | CAQ | CBD | 31.7° | 0.0° |
OAA | CBB | CAQ | HAQ | 152.3° | 120.0° |
OAA | CBB | CAQ | HAQA | 88.9° | 120.0° |
OAA | CBB | NAW | CBH | 13.6° | 0.0° |
OAA | CBB | NAW | HNAW | 166.4° | 179.9° |
OAB | CBC | CAR | CBE | 37.8° | 0.0° |
OAB | CBC | CAR | NAX | 179.5° | 179.9° |
OAB | CBC | CAR | HAR | 158.0° | 119.9° |
OAB | CBC | CAR | HARA | 82.4° | 120.1° |
OAB | CBC | NAX | CBI | 4.8° | 0.1° |
OAB | CBC | NAX | HNAX | 175.2° | 180.0° |
CAF | CAC | CAE | HAC | 180.0° | 179.7° |
CAF | CAC | CAE | CAI | 0.1° | 0.2° |
CAF | CAC | CAE | HAE | 179.9° | 179.8° |
CAC | CAF | CAJ | HAF | 180.0° | 179.9° |
CAC | CAF | CAJ | CBD | 0.0° | 0.6° |
CAC | CAF | CAJ | HAJ | 180.0° | 180.0° |
CAC | CAE | CAI | HAE | 180.0° | 180.0° |
CAE | CAC | CAF | CAJ | 0.5° | 0.0° |
CAE | CAC | CAF | HAF | 179.5° | 179.9° |
CAC | CAE | CAI | CBD | 0.9° | 0.0° |
CAC | CAE | CAI | HAI | 179.1° | 180.0° |
HAC | CAC | CAE | CAI | 179.9° | 180.0° |
HAC | CAC | CAE | HAE | 0.1° | 0.0° |
HAC | CAC | CAF | CAJ | 179.5° | 179.7° |
HAC | CAC | CAF | HAF | 0.6° | 0.2° |
CAG | CAD | CAH | HAD | 180.0° | 179.8° |
CAD | CAG | CAK | HAG | 180.0° | 179.9° |
CAG | CAD | CAH | CAL | 0.6° | 0.3° |
CAG | CAD | CAH | HAH | 179.5° | 179.7° |
CAD | CAG | CAK | CBE | 0.0° | 0.1° |
CAD | CAG | CAK | HAK | 180.0° | 180.0° |
CAH | CAD | CAG | CAK | 0.3° | 0.3° |
CAH | CAD | CAG | HAG | 179.7° | 179.8° |
CAD | CAH | CAL | HAH | 180.0° | 180.0° |
CAD | CAH | CAL | CBE | 0.6° | 0.0° |
CAD | CAH | CAL | HAL | 179.4° | 180.0° |
HAD | CAD | CAG | CAK | 179.7° | 179.9° |
HAD | CAD | CAG | HAG | 0.3° | 0.0° |
HAD | CAD | CAH | CAL | 179.4° | 179.9° |
HAD | CAD | CAH | HAH | 0.5° | 0.1° |
CAE | CAI | CBD | HAI | 180.0° | 179.9° |
CAE | CAI | CBD | CAJ | 1.5° | 0.6° |
CAE | CAI | CBD | CAQ | 179.9° | 179.7° |
HAE | CAE | CAI | CBD | 179.1° | 180.0° |
HAE | CAE | CAI | HAI | 0.9° | 0.0° |
CAF | CAJ | CBD | CAI | 1.0° | 0.9° |
CAF | CAJ | CBD | HAJ | 180.0° | 179.4° |
CAF | CAJ | CBD | CAQ | 179.6° | 180.0° |
HAF | CAF | CAJ | CBD | 180.0° | 179.5° |
HAF | CAF | CAJ | HAJ | 0.0° | 0.1° |
CAG | CAK | CBE | HAK | 180.0° | 180.0° |
CAG | CAK | CBE | CAL | 0.0° | 0.2° |
CAG | CAK | CBE | CAR | 179.1° | 180.0° |
HAG | CAG | CAK | CBE | 180.0° | 179.9° |
HAG | CAG | CAK | HAK | 0.0° | 0.1° |
CAH | CAL | CBE | CAK | 0.3° | 0.2° |
CAH | CAL | CBE | HAL | 180.0° | 180.0° |
CAH | CAL | CBE | CAR | 178.8° | 180.0° |
HAH | CAH | CAL | CBE | 179.4° | 180.0° |
HAH | CAH | CAL | HAL | 0.5° | 0.0° |
CAI | CBD | CAJ | CAQ | 178.6° | 179.2° |
CAI | CBD | CAJ | HAJ | 179.0° | 179.7° |
CAI | CBD | CAQ | CBB | 76.2° | 90.9° |
CAI | CBD | CAQ | HAQ | 44.4° | 149.2° |
CAI | CBD | CAQ | HAQA | 163.2° | 29.1° |
HAI | CAI | CBD | CAJ | 178.5° | 179.5° |
HAI | CAI | CBD | CAQ | 0.1° | 0.3° |
CAJ | CBD | CAQ | CBB | 105.1° | 90.0° |
CAJ | CBD | CAQ | HAQ | 134.3° | 30.0° |
CAJ | CBD | CAQ | HAQA | 15.5° | 150.0° |
HAJ | CAJ | CBD | CAQ | 0.4° | 0.6° |
CAK | CBE | CAL | CAR | 179.1° | 179.8° |
CAK | CBE | CAL | HAL | 179.7° | 179.8° |
CAK | CBE | CAR | CBC | 136.2° | 90.0° |
CAK | CBE | CAR | HAR | 103.6° | 29.9° |
CAK | CBE | CAR | HARA | 15.9° | 150.0° |
HAK | CAK | CBE | CAL | 180.0° | 179.8° |
HAK | CAK | CBE | CAR | 0.9° | 0.0° |
CAL | CBE | CAR | CBC | 42.9° | 89.8° |
CAL | CBE | CAR | HAR | 77.4° | 150.3° |
CAL | CBE | CAR | HARA | 163.2° | 30.2° |
HAL | CAL | CBE | CAR | 1.2° | 0.0° |
CAO | CAM | SAY | HAM | 120.5° | 120.0° |
CAO | CAM | SAY | HAMA | 120.6° | 120.0° |
CAO | CAM | HAM | HAMA | 118.3° | 120.0° |
CAO | CAM | SAY | CAN | 134.7° | 180.0° |
CAM | CAO | CBF | HAO | 120.5° | 120.0° |
CAM | CAO | CBF | HAOA | 120.6° | 120.0° |
CAM | CAO | HAO | HAOA | 118.4° | 120.0° |
CAM | CAO | CBF | NAS | 45.1° | 90.0° |
CAM | CAO | CBF | SAZ | 135.0° | 90.0° |
SAY | CAM | HAM | HAMA | 118.3° | 120.0° |
CAM | SAY | CAN | CAP | 78.6° | 180.0° |
CAM | SAY | CAN | HAN | 41.8° | 60.0° |
CAM | SAY | CAN | HANA | 160.9° | 60.0° |
SAY | CAM | CAO | CBF | 45.0° | 180.0° |
SAY | CAM | CAO | HAO | 165.5° | 60.0° |
SAY | CAM | CAO | HAOA | 75.5° | 60.0° |
HAM | CAM | SAY | CAN | 104.7° | 60.0° |
HAM | CAM | CAO | CBF | 165.5° | 60.0° |
HAM | CAM | CAO | HAO | 73.9° | 60.0° |
HAM | CAM | CAO | HAOA | 45.0° | 180.0° |
HAMA | CAM | SAY | CAN | 14.2° | 60.0° |
HAMA | CAM | CAO | CBF | 75.5° | 60.0° |
HAMA | CAM | CAO | HAO | 45.0° | 180.0° |
HAMA | CAM | CAO | HAOA | 163.9° | 60.0° |
SAY | CAN | CAP | HAN | 120.5° | 120.1° |
SAY | CAN | CAP | HANA | 120.5° | 120.0° |
SAY | CAN | HAN | HANA | 118.7° | 120.0° |
SAY | CAN | CAP | CBG | 50.0° | 180.0° |
SAY | CAN | CAP | HAP | 69.9° | 60.0° |
SAY | CAN | CAP | HAPA | 169.9° | 60.0° |
CAP | CAN | HAN | HANA | 118.6° | 119.9° |
CAN | CAP | CBG | HAP | 119.9° | 119.9° |
CAN | CAP | CBG | HAPA | 119.9° | 120.0° |
CAN | CAP | HAP | HAPA | 120.4° | 120.0° |
CAN | CAP | CBG | NAT | 101.8° | 89.9° |
CAN | CAP | CBG | SBA | 77.2° | 90.0° |
HAN | CAN | CAP | CBG | 170.5° | 59.9° |
HAN | CAN | CAP | HAP | 50.6° | 60.0° |
HAN | CAN | CAP | HAPA | 69.6° | 180.0° |
HANA | CAN | CAP | CBG | 70.4° | 60.0° |
HANA | CAN | CAP | HAP | 169.7° | 179.9° |
HANA | CAN | CAP | HAPA | 49.4° | 60.1° |
CBF | CAO | HAO | HAOA | 118.4° | 120.0° |
CAO | CBF | NAS | SAZ | 179.8° | 180.0° |
CAO | CBF | NAS | NAU | 180.0° | 180.0° |
CAO | CBF | SAZ | CBH | 179.9° | 180.0° |
HAO | CAO | CBF | NAS | 75.4° | 29.9° |
HAO | CAO | CBF | SAZ | 104.4° | 150.0° |
HAOA | CAO | CBF | NAS | 165.7° | 149.9° |
HAOA | CAO | CBF | SAZ | 14.5° | 30.0° |
CBG | CAP | HAP | HAPA | 120.4° | 120.0° |
CAP | CBG | NAT | NAV | 179.7° | 180.0° |
CAP | CBG | NAT | SBA | 179.1° | 179.9° |
CAP | CBG | SBA | CBI | 179.5° | 180.0° |
HAP | CAP | CBG | NAT | 18.1° | 30.0° |
HAP | CAP | CBG | SBA | 163.0° | 150.1° |
HAPA | CAP | CBG | NAT | 138.3° | 150.0° |
HAPA | CAP | CBG | SBA | 42.7° | 30.0° |
CBB | CAQ | CBD | HAQ | 120.6° | 120.0° |
CBB | CAQ | CBD | HAQA | 120.6° | 120.0° |
CBB | CAQ | HAQ | HAQA | 118.2° | 119.9° |
CAQ | CBB | NAW | CBH | 171.0° | 180.0° |
CAQ | CBB | NAW | HNAW | 9.0° | 0.1° |
CBD | CAQ | HAQ | HAQA | 118.2° | 120.1° |
CBD | CAQ | CBB | NAW | 143.9° | 180.0° |
HAQ | CAQ | CBB | NAW | 23.3° | 60.0° |
HAQA | CAQ | CBB | NAW | 95.5° | 60.0° |
CBE | CAR | CBC | HAR | 120.2° | 120.0° |
CBE | CAR | CBC | HARA | 120.2° | 120.0° |
CBE | CAR | HAR | HARA | 119.2° | 120.0° |
CBE | CAR | CBC | NAX | 141.7° | 180.0° |
CBC | CAR | HAR | HARA | 119.2° | 120.0° |
CAR | CBC | NAX | CBI | 174.7° | 180.0° |
CAR | CBC | NAX | HNAX | 5.3° | 0.1° |
HAR | CAR | CBC | NAX | 21.5° | 60.0° |
HARA | CAR | CBC | NAX | 98.0° | 60.0° |
CBF | NAS | NAU | CBH | 0.1° | 0.0° |
NAS | CBF | SAZ | CBH | 0.2° | 0.0° |
NAS | NAU | CBH | NAW | 174.9° | 180.0° |
NAU | NAS | CBF | SAZ | 0.2° | 0.0° |
NAS | NAU | CBH | SAZ | 0.1° | 0.0° |
NAT | NAV | CBI | NAX | 178.5° | 179.9° |
NAT | NAV | CBI | SBA | 0.1° | 0.0° |
NAV | NAT | CBG | SBA | 0.6° | 0.1° |
CBG | NAT | NAV | CBI | 0.5° | 0.1° |
NAT | CBG | SBA | CBI | 0.5° | 0.1° |
NAU | CBH | NAW | CBB | 175.7° | 0.0° |
NAU | CBH | NAW | SAZ | 174.0° | 180.0° |
NAU | CBH | NAW | HNAW | 4.3° | 179.9° |
NAU | CBH | SAZ | CBF | 0.2° | 0.0° |
NAV | CBI | NAX | SBA | 177.9° | 179.9° |
NAV | CBI | NAX | CBC | 162.5° | 0.0° |
NAV | CBI | NAX | HNAX | 17.5° | 180.0° |
NAV | CBI | SBA | CBG | 0.2° | 0.1° |
CBB | NAW | CBH | HNAW | 180.0° | 179.9° |
CBB | NAW | CBH | SAZ | 1.6° | 180.0° |
NAW | CBH | SAZ | CBF | 174.9° | 180.0° |
HNAW | NAW | CBH | SAZ | 178.4° | 0.1° |
CBI | NAX | CBC | HNAX | 180.0° | 180.0° |
NAX | CBI | SBA | CBG | 178.0° | 180.0° |
CBC | NAX | CBI | SBA | 15.4° | 179.9° |
HNAX | NAX | CBI | SBA | 164.6° | 0.1° |