WP5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAP | OAO | sing | 1.45Å | 1.45Å | |
OAO | C | sing | 1.34Å | 1.34Å | |
C | O | doub | 1.21Å | 1.23Å | |
C | CA | sing | 1.51Å | 1.52Å | |
CA | N | sing | 1.47Å | 1.50Å | |
N | CAU | sing | 1.37Å | 1.44Å | |
N | CAK | sing | 1.47Å | 1.50Å | |
CAU | CAW | sing | 1.51Å | 1.53Å | |
CAU | NAT | doub | 1.30Å | 1.41Å | |
NAT | CAS | sing | 1.37Å | 1.42Å | |
CAS | CAR | sing | 1.40Å | 1.40Å | Aromatic |
CAS | CAJ | doub | 1.40Å | 1.41Å | Aromatic |
CAR | CAQ | doub | 1.38Å | 1.38Å | Aromatic |
CAQ | CAH | sing | 1.38Å | 1.40Å | Aromatic |
CAH | BRA | sing | 1.89Å | 1.90Å | |
CAH | CAI | doub | 1.38Å | 1.40Å | Aromatic |
CAI | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
CAJ | CAK | sing | 1.51Å | 1.53Å | |
CAK | CAE | sing | 1.51Å | 1.52Å | |
CAE | CAF | sing | 1.38Å | 1.39Å | Aromatic |
CAE | CAD | doub | 1.38Å | 1.39Å | Aromatic |
CAF | CAC | doub | 1.38Å | 1.38Å | Aromatic |
CAC | CAB | sing | 1.38Å | 1.40Å | Aromatic |
CAB | CAA | doub | 1.38Å | 1.39Å | Aromatic |
CAA | CAD | sing | 1.38Å | 1.39Å | Aromatic |
CAP | HAP1 | sing | 1.09Å | 1.10Å | |
CAP | HAP2 | sing | 1.09Å | 1.10Å | |
CAP | HAP3 | sing | 1.09Å | 1.10Å | |
CA | HA1C | sing | 1.09Å | 1.10Å | |
CA | HA2C | sing | 1.09Å | 1.10Å | |
CAK | HAK | sing | 1.09Å | 1.10Å | |
CAW | HAW1 | sing | 1.09Å | 1.10Å | |
CAW | HAW2 | sing | 1.09Å | 1.10Å | |
CAW | HAW3 | sing | 1.09Å | 1.10Å | |
CAR | HAR | sing | 1.08Å | 1.08Å | |
CAQ | HAQ | sing | 1.08Å | 1.08Å | |
CAI | HAI | sing | 1.08Å | 1.08Å | |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAB | HAB | sing | 1.08Å | 1.08Å | |
CAA | HAA | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAP | OAO | C | 104.1° | 117.0° |
OAO | CAP | HAP1 | 109.5° | 109.6° |
OAO | CAP | HAP2 | 109.4° | 109.5° |
OAO | CAP | HAP3 | 109.5° | 109.5° |
OAO | C | O | 118.7° | 120.0° |
OAO | C | CA | 118.1° | 120.0° |
O | C | CA | 123.0° | 120.0° |
C | CA | N | 112.2° | 109.5° |
C | CA | HA1C | 108.6° | 109.4° |
C | CA | HA2C | 108.0° | 109.5° |
CA | N | CAU | 120.9° | 120.7° |
CA | N | CAK | 117.1° | 120.7° |
N | CA | HA1C | 108.6° | 109.4° |
N | CA | HA2C | 108.0° | 109.4° |
CAU | N | CAK | 121.8° | 118.7° |
N | CAU | CAW | 120.6° | 119.7° |
N | CAU | NAT | 120.1° | 120.5° |
N | CAK | CAJ | 113.4° | 107.8° |
N | CAK | CAE | 105.9° | 109.9° |
N | CAK | HAK | 109.3° | 109.8° |
CAW | CAU | NAT | 119.2° | 119.7° |
CAU | CAW | HAW1 | 109.5° | 109.5° |
CAU | CAW | HAW2 | 109.5° | 109.5° |
CAU | CAW | HAW3 | 109.5° | 109.5° |
CAU | NAT | CAS | 120.4° | 121.1° |
NAT | CAS | CAR | 118.4° | 120.4° |
NAT | CAS | CAJ | 121.6° | 120.0° |
CAR | CAS | CAJ | 119.8° | 119.5° |
CAS | CAR | CAQ | 120.1° | 119.8° |
CAS | CAR | HAR | 120.0° | 120.1° |
CAS | CAJ | CAI | 120.2° | 120.2° |
CAS | CAJ | CAK | 120.9° | 119.0° |
CAR | CAQ | CAH | 119.8° | 120.3° |
CAQ | CAR | HAR | 120.0° | 120.2° |
CAR | CAQ | HAQ | 120.1° | 119.8° |
CAQ | CAH | BRA | 117.7° | 119.9° |
CAQ | CAH | CAI | 120.9° | 120.2° |
CAH | CAQ | HAQ | 120.1° | 119.9° |
BRA | CAH | CAI | 121.4° | 119.9° |
CAH | CAI | CAJ | 119.1° | 119.9° |
CAH | CAI | HAI | 120.5° | 120.1° |
CAI | CAJ | CAK | 118.8° | 120.8° |
CAJ | CAI | HAI | 120.4° | 120.0° |
CAJ | CAK | CAE | 109.4° | 109.6° |
CAJ | CAK | HAK | 105.8° | 109.8° |
CAK | CAE | CAF | 119.3° | 120.0° |
CAK | CAE | CAD | 119.9° | 120.0° |
CAE | CAK | HAK | 113.2° | 109.9° |
CAF | CAE | CAD | 120.8° | 120.0° |
CAE | CAF | CAC | 119.9° | 120.0° |
CAE | CAF | HAF | 120.1° | 120.0° |
CAE | CAD | CAA | 119.6° | 120.0° |
CAE | CAD | HAD | 120.2° | 120.0° |
CAF | CAC | CAB | 119.6° | 120.0° |
CAC | CAF | HAF | 120.1° | 120.0° |
CAF | CAC | HAC | 120.2° | 120.0° |
CAC | CAB | CAA | 120.6° | 120.0° |
CAB | CAC | HAC | 120.2° | 120.0° |
CAC | CAB | HAB | 119.7° | 120.0° |
CAB | CAA | CAD | 119.5° | 120.0° |
CAA | CAB | HAB | 119.7° | 120.0° |
CAB | CAA | HAA | 120.3° | 120.0° |
CAA | CAD | HAD | 120.2° | 120.0° |
CAD | CAA | HAA | 120.3° | 120.0° |
HAP1 | CAP | HAP2 | 109.5° | 109.5° |
HAP1 | CAP | HAP3 | 109.5° | 109.4° |
HAP2 | CAP | HAP3 | 109.5° | 109.4° |
HA1C | CA | HA2C | 111.6° | 109.5° |
HAW1 | CAW | HAW2 | 109.5° | 109.5° |
HAW1 | CAW | HAW3 | 109.4° | 109.4° |
HAW2 | CAW | HAW3 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAP | OAO | C | O | 30.3° | 0.1° |
CAP | OAO | C | CA | 146.2° | 180.0° |
OAO | CAP | HAP1 | HAP2 | 120.0° | 120.1° |
OAO | CAP | HAP1 | HAP3 | 120.0° | 120.0° |
OAO | CAP | HAP2 | HAP3 | 120.0° | 120.0° |
OAO | C | O | CA | 176.4° | 179.9° |
OAO | C | CA | N | 116.7° | 180.0° |
C | OAO | CAP | HAP1 | 53.1° | 180.0° |
C | OAO | CAP | HAP2 | 66.8° | 59.9° |
C | OAO | CAP | HAP3 | 173.1° | 60.0° |
OAO | C | CA | HA1C | 123.3° | 60.1° |
OAO | C | CA | HA2C | 2.2° | 60.0° |
O | C | CA | N | 66.9° | 0.1° |
O | C | CA | HA1C | 53.0° | 120.0° |
O | C | CA | HA2C | 174.2° | 119.9° |
C | CA | N | HA1C | 120.0° | 119.9° |
C | CA | N | HA2C | 118.8° | 120.1° |
C | CA | N | CAU | 91.6° | 90.0° |
C | CA | N | CAK | 91.8° | 90.3° |
C | CA | HA1C | HA2C | 118.9° | 120.1° |
CA | N | CAU | CAK | 176.5° | 179.8° |
CA | N | CAU | CAW | 3.4° | 30.8° |
CA | N | CAU | NAT | 173.1° | 149.2° |
CA | N | CAK | CAJ | 175.3° | 138.8° |
CA | N | CAK | CAE | 64.7° | 101.8° |
N | CA | HA1C | HA2C | 118.9° | 120.0° |
CA | N | CAK | HAK | 57.6° | 19.2° |
N | CAU | CAW | NAT | 176.5° | 180.0° |
N | CAU | NAT | CAS | 11.7° | 0.1° |
CAU | N | CAK | CAJ | 8.1° | 41.0° |
CAU | N | CAK | CAE | 111.9° | 78.4° |
CAU | N | CA | HA1C | 148.4° | 30.0° |
CAU | N | CA | HA2C | 27.3° | 150.0° |
CAU | N | CAK | HAK | 125.8° | 160.6° |
N | CAU | CAW | HAW1 | 108.6° | 90.0° |
N | CAU | CAW | HAW2 | 11.4° | 150.0° |
N | CAU | CAW | HAW3 | 131.4° | 30.0° |
CAK | N | CAU | CAW | 179.9° | 149.4° |
CAK | N | CAU | NAT | 3.4° | 30.6° |
N | CAK | CAJ | CAS | 12.4° | 25.8° |
N | CAK | CAJ | CAI | 169.7° | 154.1° |
N | CAK | CAJ | CAE | 118.0° | 119.6° |
N | CAK | CAJ | HAK | 119.7° | 119.6° |
N | CAK | CAE | HAK | 119.7° | 120.9° |
N | CAK | CAE | CAF | 105.7° | 140.0° |
N | CAK | CAE | CAD | 72.3° | 39.7° |
CAK | N | CA | HA1C | 28.2° | 149.8° |
CAK | N | CA | HA2C | 149.4° | 29.8° |
CAW | CAU | NAT | CAS | 171.7° | 179.9° |
CAU | CAW | HAW1 | HAW2 | 120.0° | 120.0° |
CAU | CAW | HAW1 | HAW3 | 120.0° | 120.0° |
CAU | CAW | HAW2 | HAW3 | 120.0° | 120.0° |
CAU | NAT | CAS | CAR | 167.2° | 164.7° |
CAU | NAT | CAS | CAJ | 7.5° | 15.3° |
NAT | CAU | CAW | HAW1 | 67.9° | 90.0° |
NAT | CAU | CAW | HAW2 | 172.1° | 30.0° |
NAT | CAU | CAW | HAW3 | 52.1° | 150.0° |
NAT | CAS | CAR | CAJ | 174.8° | 180.0° |
NAT | CAS | CAR | CAQ | 177.2° | 180.0° |
NAT | CAS | CAJ | CAI | 176.9° | 180.0° |
NAT | CAS | CAJ | CAK | 5.1° | 0.0° |
NAT | CAS | CAR | HAR | 2.8° | 0.0° |
CAS | CAR | CAQ | HAR | 180.0° | 180.0° |
CAS | CAR | CAQ | CAH | 1.2° | 0.0° |
CAR | CAS | CAJ | CAI | 2.3° | 0.0° |
CAR | CAS | CAJ | CAK | 179.7° | 179.9° |
CAS | CAR | CAQ | HAQ | 178.8° | 180.0° |
CAJ | CAS | CAR | CAQ | 2.4° | 0.0° |
CAS | CAJ | CAI | CAH | 1.1° | 0.0° |
CAS | CAJ | CAI | CAK | 178.0° | 179.9° |
CAS | CAJ | CAK | CAE | 105.6° | 93.8° |
CAS | CAJ | CAK | HAK | 132.1° | 145.4° |
CAJ | CAS | CAR | HAR | 177.6° | 180.0° |
CAS | CAJ | CAI | HAI | 178.9° | 179.9° |
CAR | CAQ | CAH | HAQ | 180.0° | 180.0° |
CAR | CAQ | CAH | BRA | 179.4° | 180.0° |
CAR | CAQ | CAH | CAI | 0.1° | 0.0° |
CAQ | CAH | BRA | CAI | 179.4° | 180.0° |
CAQ | CAH | CAI | CAJ | 0.1° | 0.0° |
CAH | CAQ | CAR | HAR | 178.8° | 180.0° |
CAQ | CAH | CAI | HAI | 179.9° | 179.9° |
BRA | CAH | CAI | CAJ | 179.5° | 180.0° |
BRA | CAH | CAQ | HAQ | 0.6° | 0.1° |
BRA | CAH | CAI | HAI | 0.5° | 0.0° |
CAH | CAI | CAJ | HAI | 180.0° | 180.0° |
CAH | CAI | CAJ | CAK | 179.0° | 179.9° |
CAI | CAH | CAQ | HAQ | 179.9° | 180.0° |
CAI | CAJ | CAK | CAE | 72.3° | 86.3° |
CAI | CAJ | CAK | HAK | 50.0° | 34.5° |
CAJ | CAK | CAE | HAK | 117.7° | 120.7° |
CAJ | CAK | CAE | CAF | 131.7° | 101.6° |
CAJ | CAK | CAE | CAD | 50.3° | 78.7° |
CAK | CAJ | CAI | HAI | 1.0° | 0.0° |
CAK | CAE | CAF | CAD | 178.0° | 179.7° |
CAK | CAE | CAF | CAC | 178.8° | 180.0° |
CAK | CAE | CAD | CAA | 179.1° | 179.8° |
CAK | CAE | CAF | HAF | 1.2° | 0.0° |
CAK | CAE | CAD | HAD | 0.9° | 0.0° |
CAE | CAF | CAC | HAF | 180.0° | 180.0° |
CAE | CAF | CAC | CAB | 0.2° | 0.0° |
CAF | CAE | CAD | CAA | 1.1° | 0.5° |
CAF | CAE | CAK | HAK | 14.0° | 19.1° |
CAF | CAE | CAD | HAD | 178.9° | 179.7° |
CAE | CAF | CAC | HAC | 179.8° | 180.0° |
CAD | CAE | CAF | CAC | 0.8° | 0.3° |
CAE | CAD | CAA | CAB | 0.4° | 0.5° |
CAE | CAD | CAA | HAD | 180.0° | 179.8° |
CAD | CAE | CAK | HAK | 168.0° | 160.6° |
CAD | CAE | CAF | HAF | 179.2° | 179.7° |
CAE | CAD | CAA | HAA | 179.6° | 179.7° |
CAF | CAC | CAB | HAC | 180.0° | 179.9° |
CAF | CAC | CAB | CAA | 0.8° | 0.0° |
CAF | CAC | CAB | HAB | 179.2° | 179.9° |
CAC | CAB | CAA | HAB | 180.0° | 179.9° |
CAC | CAB | CAA | CAD | 0.5° | 0.3° |
CAB | CAC | CAF | HAF | 179.8° | 179.9° |
CAC | CAB | CAA | HAA | 179.5° | 179.9° |
CAB | CAA | CAD | HAA | 180.0° | 179.8° |
CAB | CAA | CAD | HAD | 179.6° | 179.7° |
CAA | CAB | CAC | HAC | 179.2° | 180.0° |
CAD | CAA | CAB | HAB | 179.5° | 179.9° |
HAP1 | CAP | HAP2 | HAP3 | 120.0° | 119.9° |
HAW1 | CAW | HAW2 | HAW3 | 120.0° | 120.0° |
HAR | CAR | CAQ | HAQ | 1.2° | 0.0° |
HAF | CAF | CAC | HAC | 0.2° | 0.0° |
HAD | CAD | CAA | HAA | 0.4° | 0.1° |
HAC | CAC | CAB | HAB | 0.8° | 0.1° |
HAB | CAB | CAA | HAA | 0.5° | 0.1° |