ICD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAD | CAA | doub | 1.40Å | 1.40Å | Aromatic |
CAB | CAA | sing | 1.40Å | 1.37Å | Aromatic |
CAA | CAC | sing | 1.47Å | 1.42Å | |
CAF | CAB | doub | 1.37Å | 1.39Å | Aromatic |
CAB | SAE | sing | 1.77Å | 1.67Å | |
CAC | OAH | sing | 1.35Å | 1.24Å | |
CAC | CAG | doub | 1.35Å | 1.45Å | |
CAI | CAD | sing | 1.38Å | 1.40Å | Aromatic |
CAD | HAD | sing | 1.08Å | 1.08Å | |
OAL | SAE | doub | 1.42Å | 1.51Å | |
OAK | SAE | doub | 1.42Å | 1.50Å | |
SAE | NAJ | sing | 1.67Å | 1.53Å | |
CAM | CAF | sing | 1.39Å | 1.40Å | Aromatic |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAG | NAJ | sing | 1.41Å | 1.41Å | |
CAG | CAN | sing | 1.42Å | 1.42Å | |
OAH | HAH | sing | 0.97Å | 0.95Å | |
CAM | CAI | doub | 1.38Å | 1.41Å | Aromatic |
CAI | HAI | sing | 1.08Å | 1.08Å | |
NAJ | CAO | sing | 1.47Å | 1.47Å | |
CAM | HAM | sing | 1.08Å | 1.08Å | |
NAP | CAN | sing | 1.35Å | 1.35Å | |
CAN | OAQ | doub | 1.22Å | 1.35Å | |
CAO | HAO | sing | 1.09Å | 1.10Å | |
CAO | HAOA | sing | 1.09Å | 1.10Å | |
CAO | HAOB | sing | 1.09Å | 1.10Å | |
NAP | CAR | sing | 1.39Å | 1.34Å | |
NAP | HNAP | sing | 0.97Å | 1.00Å | |
NAS | CAR | doub | 1.31Å | 1.33Å | Aromatic |
CAR | CAT | sing | 1.42Å | 1.33Å | Aromatic |
NAS | OAU | sing | 1.21Å | 1.42Å | Aromatic |
CAT | CAV | doub | 1.35Å | 1.34Å | Aromatic |
CAT | HAT | sing | 1.08Å | 1.08Å | |
OAU | CAV | sing | 1.34Å | 1.35Å | Aromatic |
CAV | CAW | sing | 1.51Å | 1.52Å | |
CAW | HAW | sing | 1.09Å | 1.10Å | |
CAW | HAWA | sing | 1.09Å | 1.10Å | |
CAW | HAWB | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAD | CAA | CAB | 118.7° | 119.0° |
CAD | CAA | CAC | 120.2° | 120.3° |
CAA | CAD | CAI | 119.5° | 119.9° |
CAA | CAD | HAD | 120.3° | 120.1° |
CAB | CAA | CAC | 117.8° | 120.7° |
CAA | CAB | CAF | 121.4° | 120.8° |
CAA | CAB | SAE | 110.0° | 118.2° |
CAA | CAC | OAH | 116.9° | 117.9° |
CAA | CAC | CAG | 124.2° | 124.2° |
CAF | CAB | SAE | 125.4° | 121.0° |
CAB | CAF | CAM | 118.3° | 119.8° |
CAB | CAF | HAF | 120.8° | 120.1° |
CAB | SAE | OAL | 112.1° | 106.8° |
CAB | SAE | OAK | 107.2° | 106.8° |
CAB | SAE | NAJ | 110.1° | 104.5° |
OAH | CAC | CAG | 118.4° | 117.9° |
CAC | OAH | HAH | 109.5° | 114.0° |
CAC | CAG | NAJ | 120.1° | 122.5° |
CAC | CAG | CAN | 116.7° | 118.8° |
CAI | CAD | HAD | 120.3° | 120.0° |
CAD | CAI | CAM | 119.6° | 120.5° |
CAD | CAI | HAI | 120.2° | 119.8° |
OAL | SAE | OAK | 105.7° | 123.6° |
OAL | SAE | NAJ | 114.6° | 106.8° |
OAK | SAE | NAJ | 106.7° | 106.8° |
SAE | NAJ | CAG | 100.4° | 117.5° |
SAE | NAJ | CAO | 137.7° | 121.2° |
CAM | CAF | HAF | 120.9° | 120.2° |
CAF | CAM | CAI | 120.0° | 120.2° |
CAF | CAM | HAM | 120.0° | 119.9° |
NAJ | CAG | CAN | 121.2° | 118.8° |
CAG | NAJ | CAO | 106.1° | 121.3° |
CAG | CAN | NAP | 117.0° | 120.0° |
CAG | CAN | OAQ | 117.3° | 120.0° |
CAM | CAI | HAI | 120.2° | 119.8° |
CAI | CAM | HAM | 120.0° | 119.9° |
NAJ | CAO | HAO | 109.5° | 109.4° |
NAJ | CAO | HAOA | 109.4° | 109.4° |
NAJ | CAO | HAOB | 109.5° | 109.5° |
NAP | CAN | OAQ | 125.5° | 120.0° |
CAN | NAP | CAR | 123.5° | 120.0° |
CAN | NAP | HNAP | 118.2° | 120.0° |
HAO | CAO | HAOA | 109.5° | 109.5° |
HAO | CAO | HAOB | 109.5° | 109.5° |
HAOA | CAO | HAOB | 109.5° | 109.5° |
CAR | NAP | HNAP | 118.2° | 120.0° |
NAP | CAR | NAS | 122.1° | 126.9° |
NAP | CAR | CAT | 128.3° | 126.9° |
NAS | CAR | CAT | 109.6° | 106.2° |
CAR | NAS | OAU | 108.0° | 111.5° |
CAR | CAT | CAV | 107.2° | 104.0° |
CAR | CAT | HAT | 126.4° | 128.0° |
NAS | OAU | CAV | 103.5° | 111.7° |
CAV | CAT | HAT | 126.4° | 128.0° |
CAT | CAV | OAU | 111.5° | 106.6° |
CAT | CAV | CAW | 125.7° | 126.7° |
OAU | CAV | CAW | 122.7° | 126.7° |
CAV | CAW | HAW | 109.5° | 109.5° |
CAV | CAW | HAWA | 109.5° | 109.5° |
CAV | CAW | HAWB | 109.5° | 109.4° |
HAW | CAW | HAWA | 109.5° | 109.5° |
HAW | CAW | HAWB | 109.4° | 109.5° |
HAWA | CAW | HAWB | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAD | CAA | CAB | CAC | 159.5° | 179.7° |
CAD | CAA | CAB | CAF | 19.3° | 0.2° |
CAD | CAA | CAB | SAE | 180.0° | 179.9° |
CAD | CAA | CAC | OAH | 29.0° | 16.4° |
CAD | CAA | CAC | CAG | 159.0° | 163.6° |
CAA | CAD | CAI | HAD | 180.0° | 180.0° |
CAA | CAD | CAI | CAM | 5.0° | 0.0° |
CAA | CAD | CAI | HAI | 175.0° | 180.0° |
CAA | CAB | CAF | SAE | 157.6° | 180.0° |
CAB | CAA | CAC | OAH | 171.8° | 163.9° |
CAB | CAA | CAC | CAG | 0.3° | 16.1° |
CAB | CAA | CAD | CAI | 14.2° | 0.2° |
CAB | CAA | CAD | HAD | 165.8° | 179.8° |
CAA | CAB | SAE | OAL | 71.2° | 88.5° |
CAA | CAB | SAE | OAK | 173.3° | 137.4° |
CAA | CAB | SAE | NAJ | 57.6° | 24.5° |
CAA | CAB | CAF | CAM | 14.5° | 0.1° |
CAA | CAB | CAF | HAF | 165.6° | 179.9° |
CAC | CAA | CAB | CAF | 178.8° | 179.9° |
CAC | CAA | CAB | SAE | 20.5° | 0.1° |
CAA | CAC | OAH | CAG | 172.5° | 180.0° |
CAC | CAA | CAD | CAI | 173.3° | 179.9° |
CAC | CAA | CAD | HAD | 6.8° | 0.0° |
CAA | CAC | CAG | NAJ | 14.8° | 0.3° |
CAA | CAC | CAG | CAN | 179.3° | 179.7° |
CAA | CAC | OAH | HAH | 180.0° | 0.0° |
CAF | CAB | SAE | OAL | 88.6° | 91.4° |
CAF | CAB | SAE | OAK | 27.0° | 42.6° |
CAF | CAB | SAE | NAJ | 142.6° | 155.6° |
CAB | CAF | CAM | HAF | 180.0° | 180.0° |
CAB | CAF | CAM | CAI | 4.7° | 0.3° |
CAB | CAF | CAM | HAM | 175.3° | 180.0° |
CAB | SAE | OAL | OAK | 116.5° | 124.3° |
CAB | SAE | OAL | NAJ | 126.4° | 111.4° |
CAB | SAE | OAK | NAJ | 117.9° | 111.4° |
SAE | CAB | CAF | CAM | 172.0° | 179.9° |
SAE | CAB | CAF | HAF | 8.0° | 0.1° |
CAB | SAE | NAJ | CAG | 66.8° | 38.9° |
CAB | SAE | NAJ | CAO | 61.5° | 141.0° |
OAH | CAC | CAG | NAJ | 173.2° | 179.7° |
OAH | CAC | CAG | CAN | 8.8° | 0.3° |
CAC | CAG | NAJ | SAE | 47.0° | 30.2° |
CAC | CAG | NAJ | CAN | 163.8° | 180.0° |
CAG | CAC | OAH | HAH | 7.5° | 179.9° |
CAC | CAG | NAJ | CAO | 99.6° | 149.8° |
CAC | CAG | CAN | NAP | 10.0° | 148.7° |
CAC | CAG | CAN | OAQ | 174.0° | 31.2° |
CAD | CAI | CAM | CAF | 0.2° | 0.3° |
CAD | CAI | CAM | HAI | 180.0° | 179.9° |
CAD | CAI | CAM | HAM | 179.8° | 179.9° |
HAD | CAD | CAI | CAM | 175.1° | 180.0° |
HAD | CAD | CAI | HAI | 4.9° | 0.0° |
OAL | SAE | OAK | NAJ | 122.4° | 124.3° |
OAL | SAE | NAJ | CAG | 60.6° | 74.0° |
OAL | SAE | NAJ | CAO | 171.0° | 106.0° |
OAK | SAE | NAJ | CAG | 177.2° | 151.9° |
OAK | SAE | NAJ | CAO | 54.4° | 28.1° |
SAE | NAJ | CAG | CAO | 146.6° | 180.0° |
SAE | NAJ | CAG | CAN | 149.2° | 149.8° |
SAE | NAJ | CAO | HAO | 0.0° | 94.4° |
SAE | NAJ | CAO | HAOA | 120.0° | 145.6° |
SAE | NAJ | CAO | HAOB | 120.0° | 25.6° |
CAF | CAM | CAI | HAM | 180.0° | 179.7° |
CAF | CAM | CAI | HAI | 179.7° | 179.8° |
HAF | CAF | CAM | CAI | 175.3° | 179.7° |
HAF | CAF | CAM | HAM | 4.7° | 0.0° |
NAJ | CAG | CAN | NAP | 174.3° | 31.3° |
NAJ | CAG | CAN | OAQ | 9.7° | 148.8° |
CAG | NAJ | CAO | HAO | 126.6° | 85.6° |
CAG | NAJ | CAO | HAOA | 6.6° | 34.4° |
CAG | NAJ | CAO | HAOB | 113.4° | 154.4° |
CAN | CAG | NAJ | CAO | 64.1° | 30.2° |
CAG | CAN | NAP | OAQ | 175.6° | 179.9° |
CAG | CAN | NAP | CAR | 179.7° | 175.3° |
CAG | CAN | NAP | HNAP | 0.3° | 4.8° |
HAI | CAI | CAM | HAM | 0.3° | 0.1° |
NAJ | CAO | HAO | HAOA | 120.0° | 119.9° |
NAJ | CAO | HAO | HAOB | 120.0° | 120.0° |
NAJ | CAO | HAOA | HAOB | 120.0° | 120.0° |
CAN | NAP | CAR | HNAP | 180.0° | 179.9° |
CAN | NAP | CAR | NAS | 177.5° | 179.6° |
CAN | NAP | CAR | CAT | 0.4° | 0.0° |
OAQ | CAN | NAP | CAR | 4.0° | 4.6° |
OAQ | CAN | NAP | HNAP | 175.9° | 175.3° |
HAO | CAO | HAOA | HAOB | 120.0° | 120.1° |
NAP | CAR | NAS | CAT | 178.2° | 179.7° |
NAP | CAR | NAS | OAU | 179.3° | 180.0° |
NAP | CAR | CAT | CAV | 178.0° | 180.0° |
NAP | CAR | CAT | HAT | 2.0° | 0.0° |
HNAP | NAP | CAR | NAS | 2.5° | 0.3° |
HNAP | NAP | CAR | CAT | 179.6° | 179.9° |
NAS | CAR | CAT | CAV | 3.9° | 0.3° |
NAS | CAR | CAT | HAT | 176.1° | 179.7° |
CAR | NAS | OAU | CAV | 0.0° | 0.2° |
CAT | CAR | NAS | OAU | 2.4° | 0.3° |
CAR | CAT | CAV | HAT | 180.0° | 180.0° |
CAR | CAT | CAV | OAU | 4.0° | 0.2° |
CAR | CAT | CAV | CAW | 179.9° | 180.0° |
NAS | OAU | CAV | CAT | 2.5° | 0.0° |
NAS | OAU | CAV | CAW | 178.7° | 179.8° |
CAT | CAV | OAU | CAW | 176.3° | 179.8° |
CAT | CAV | CAW | HAW | 175.7° | 90.0° |
CAT | CAV | CAW | HAWA | 64.3° | 150.0° |
CAT | CAV | CAW | HAWB | 55.7° | 30.0° |
HAT | CAT | CAV | OAU | 176.0° | 179.9° |
HAT | CAT | CAV | CAW | 0.1° | 0.0° |
OAU | CAV | CAW | HAW | 0.0° | 90.2° |
OAU | CAV | CAW | HAWA | 120.0° | 29.8° |
OAU | CAV | CAW | HAWB | 120.0° | 149.8° |
CAV | CAW | HAW | HAWA | 120.0° | 120.0° |
CAV | CAW | HAW | HAWB | 120.0° | 120.0° |
CAV | CAW | HAWA | HAWB | 120.0° | 120.0° |
HAW | CAW | HAWA | HAWB | 119.9° | 120.0° |