PRD_001114
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | CA | sing | 1.53Å | 1.52Å | |
C | O | sing | 1.43Å | 1.24Å | |
C | H | sing | 1.09Å | 1.10Å | |
CBA | N | sing | 1.35Å | 1.34Å | |
N | CA | sing | 1.47Å | 1.46Å | |
N | HN | sing | 0.97Å | 1.00Å | |
CA | CB | sing | 1.53Å | 1.55Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
CB | CG | sing | 1.51Å | 1.53Å | |
CB | HB | sing | 1.09Å | 1.10Å | |
CB | HBA | sing | 1.09Å | 1.10Å | |
CG | CD1 | doub | 1.38Å | 1.41Å | Aromatic |
CG | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
CE1 | CZ | doub | 1.38Å | 1.40Å | Aromatic |
CZ | CE2 | sing | 1.38Å | 1.41Å | Aromatic |
CZ | HZ | sing | 1.08Å | 1.08Å | |
OAB | CAZ | doub | 1.22Å | 1.23Å | |
CBA | OAC | doub | 1.21Å | 1.23Å | |
CAZ | CAE | sing | 1.46Å | 1.52Å | |
CAF | CAE | doub | 1.35Å | 1.51Å | |
CAE | HAE | sing | 1.08Å | 1.08Å | |
C | H1 | sing | 1.09Å | 1.10Å | |
CAF | CBB | sing | 1.47Å | 1.51Å | |
CAF | HAF | sing | 1.08Å | 1.08Å | |
O | HO | sing | 0.97Å | 0.95Å | |
CAK | CAG | doub | 1.38Å | 1.39Å | Aromatic |
CAG | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
CAG | HAG | sing | 1.08Å | 1.08Å | |
CAO | CAI | doub | 1.38Å | 1.40Å | Aromatic |
CAI | CAN | sing | 1.38Å | 1.40Å | Aromatic |
CAI | HAI | sing | 1.08Å | 1.08Å | |
CAP | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
CAJ | HAJ | sing | 1.08Å | 1.08Å | |
CAQ | CAK | sing | 1.38Å | 1.40Å | Aromatic |
CAK | HAK | sing | 1.08Å | 1.08Å | |
CAN | CAT | doub | 1.38Å | 1.39Å | Aromatic |
CAN | HAN | sing | 1.08Å | 1.08Å | |
CAO | CAU | sing | 1.38Å | 1.39Å | Aromatic |
CAO | HAO | sing | 1.08Å | 1.08Å | |
CBB | CAP | sing | 1.40Å | 1.39Å | Aromatic |
CAP | HAP | sing | 1.08Å | 1.08Å | |
CAQ | CBB | doub | 1.40Å | 1.40Å | Aromatic |
CAQ | HAQ | sing | 1.08Å | 1.08Å | |
CBD | CAT | sing | 1.38Å | 1.40Å | Aromatic |
CAT | HAT | sing | 1.08Å | 1.08Å | |
CAU | CBD | doub | 1.38Å | 1.40Å | Aromatic |
CAU | HAU | sing | 1.08Å | 1.08Å | |
CBD | CAW | sing | 1.51Å | 1.50Å | |
CAW | CBF | sing | 1.53Å | 1.52Å | |
CAW | HAW | sing | 1.09Å | 1.10Å | |
CAW | HAWA | sing | 1.09Å | 1.10Å | |
CBF | NAY | sing | 1.47Å | 1.46Å | |
NAY | CAZ | sing | 1.35Å | 1.35Å | |
NAY | HNAY | sing | 0.97Å | 1.00Å | |
CBF | CBA | sing | 1.51Å | 1.50Å | |
CBF | HBF | sing | 1.09Å | 1.10Å | |
CD1 | CE1 | sing | 1.38Å | 1.40Å | Aromatic |
CD1 | HD1 | sing | 1.08Å | 1.08Å | |
CD2 | CE2 | doub | 1.38Å | 1.41Å | Aromatic |
CD2 | HD2 | sing | 1.08Å | 1.08Å | |
CE1 | HE1 | sing | 1.08Å | 1.08Å | |
CE2 | HE2 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CA | C | O | 117.8° | 109.5° |
CA | C | H | 106.8° | 109.5° |
C | CA | N | 114.5° | 109.4° |
C | CA | CB | 110.9° | 109.5° |
C | CA | HA | 103.2° | 109.5° |
CA | C | H1 | 106.8° | 109.5° |
O | C | H | 106.8° | 109.4° |
O | C | H1 | 106.8° | 109.5° |
C | O | HO | 109.5° | 114.0° |
H | C | H1 | 112.0° | 109.5° |
CBA | N | CA | 125.1° | 120.0° |
CBA | N | HN | 117.5° | 120.0° |
N | CBA | OAC | 125.1° | 120.0° |
N | CBA | CBF | 114.0° | 120.0° |
CA | N | HN | 117.4° | 120.0° |
N | CA | CB | 102.9° | 109.5° |
N | CA | HA | 111.1° | 109.4° |
CB | CA | HA | 114.7° | 109.5° |
CA | CB | CG | 120.3° | 109.5° |
CA | CB | HB | 106.0° | 109.5° |
CA | CB | HBA | 106.0° | 109.5° |
CG | CB | HB | 106.0° | 109.4° |
CG | CB | HBA | 106.0° | 109.5° |
CB | CG | CD1 | 117.1° | 120.0° |
CB | CG | CD2 | 123.2° | 120.0° |
HB | CB | HBA | 112.7° | 109.5° |
CD1 | CG | CD2 | 119.6° | 120.0° |
CG | CD1 | CE1 | 120.4° | 120.0° |
CG | CD1 | HD1 | 119.8° | 120.0° |
CG | CD2 | CE2 | 120.3° | 120.0° |
CG | CD2 | HD2 | 119.8° | 120.0° |
CE1 | CZ | CE2 | 120.7° | 120.0° |
CE1 | CZ | HZ | 119.6° | 120.0° |
CZ | CE1 | CD1 | 119.5° | 120.0° |
CZ | CE1 | HE1 | 120.2° | 120.0° |
CE2 | CZ | HZ | 119.6° | 120.0° |
CZ | CE2 | CD2 | 119.4° | 120.0° |
CZ | CE2 | HE2 | 120.3° | 120.0° |
OAB | CAZ | CAE | 121.8° | 120.0° |
OAB | CAZ | NAY | 122.0° | 120.0° |
OAC | CBA | CBF | 120.8° | 120.0° |
CAZ | CAE | CAF | 112.6° | 120.0° |
CAZ | CAE | HAE | 123.7° | 120.0° |
CAE | CAZ | NAY | 116.3° | 120.0° |
CAF | CAE | HAE | 123.7° | 120.0° |
CAE | CAF | CBB | 113.6° | 120.0° |
CAE | CAF | HAF | 123.2° | 120.0° |
CBB | CAF | HAF | 123.2° | 120.0° |
CAF | CBB | CAP | 121.5° | 120.2° |
CAF | CBB | CAQ | 118.4° | 120.1° |
CAK | CAG | CAJ | 119.5° | 120.4° |
CAK | CAG | HAG | 120.3° | 119.8° |
CAG | CAK | CAQ | 119.8° | 120.2° |
CAG | CAK | HAK | 120.1° | 119.9° |
CAJ | CAG | HAG | 120.3° | 119.8° |
CAG | CAJ | CAP | 121.3° | 120.1° |
CAG | CAJ | HAJ | 119.4° | 119.9° |
CAO | CAI | CAN | 121.7° | 120.0° |
CAO | CAI | HAI | 119.1° | 120.0° |
CAI | CAO | CAU | 119.2° | 120.0° |
CAI | CAO | HAO | 120.4° | 120.0° |
CAN | CAI | HAI | 119.1° | 120.0° |
CAI | CAN | CAT | 118.5° | 120.0° |
CAI | CAN | HAN | 120.8° | 120.0° |
CAP | CAJ | HAJ | 119.3° | 119.9° |
CAJ | CAP | CBB | 119.0° | 119.9° |
CAJ | CAP | HAP | 120.5° | 120.1° |
CAQ | CAK | HAK | 120.1° | 119.9° |
CAK | CAQ | CBB | 120.3° | 119.8° |
CAK | CAQ | HAQ | 119.9° | 120.1° |
CAT | CAN | HAN | 120.7° | 120.0° |
CAN | CAT | CBD | 120.0° | 120.0° |
CAN | CAT | HAT | 120.0° | 120.1° |
CAU | CAO | HAO | 120.4° | 120.0° |
CAO | CAU | CBD | 119.5° | 120.0° |
CAO | CAU | HAU | 120.2° | 120.1° |
CBB | CAP | HAP | 120.5° | 120.0° |
CAP | CBB | CAQ | 120.1° | 119.7° |
CBB | CAQ | HAQ | 119.8° | 120.1° |
CBD | CAT | HAT | 120.0° | 119.9° |
CAT | CBD | CAU | 121.0° | 120.0° |
CAT | CBD | CAW | 119.3° | 120.0° |
CBD | CAU | HAU | 120.3° | 120.0° |
CAU | CBD | CAW | 119.8° | 120.0° |
CBD | CAW | CBF | 106.5° | 109.4° |
CBD | CAW | HAW | 110.5° | 109.5° |
CBD | CAW | HAWA | 110.5° | 109.5° |
CBF | CAW | HAW | 110.5° | 109.5° |
CBF | CAW | HAWA | 110.5° | 109.5° |
CAW | CBF | NAY | 107.1° | 109.5° |
CAW | CBF | CBA | 111.0° | 109.5° |
CAW | CBF | HBF | 107.9° | 109.5° |
HAW | CAW | HAWA | 108.4° | 109.5° |
CBF | NAY | CAZ | 119.6° | 120.0° |
CBF | NAY | HNAY | 120.2° | 120.0° |
NAY | CBF | CBA | 102.1° | 109.4° |
NAY | CBF | HBF | 116.0° | 109.5° |
CAZ | NAY | HNAY | 120.2° | 120.0° |
CBA | CBF | HBF | 112.5° | 109.4° |
CE1 | CD1 | HD1 | 119.8° | 120.0° |
CD1 | CE1 | HE1 | 120.3° | 120.0° |
CE2 | CD2 | HD2 | 119.9° | 120.0° |
CD2 | CE2 | HE2 | 120.3° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CA | C | O | H | 120.0° | 120.0° |
CA | C | O | H1 | 120.0° | 120.1° |
CA | C | H | H1 | 116.6° | 120.0° |
C | CA | N | CBA | 64.1° | 85.0° |
C | CA | N | CB | 120.5° | 120.0° |
C | CA | N | HA | 116.3° | 120.0° |
C | CA | N | HN | 115.9° | 95.0° |
C | CA | CB | HA | 116.3° | 120.1° |
C | CA | CB | CG | 163.6° | 175.0° |
C | CA | CB | HB | 76.4° | 65.0° |
C | CA | CB | HBA | 43.6° | 55.0° |
CA | C | O | HO | 180.0° | 180.0° |
O | C | H | H1 | 116.6° | 120.0° |
O | C | CA | N | 169.9° | 65.0° |
O | C | CA | CB | 74.2° | 54.9° |
O | C | CA | HA | 49.0° | 175.0° |
H | C | CA | N | 70.1° | 175.0° |
H | C | CA | CB | 45.8° | 65.0° |
H | C | CA | HA | 169.0° | 55.1° |
H | C | O | HO | 60.0° | 60.1° |
CBA | N | CA | HN | 180.0° | 180.0° |
CBA | N | CA | CB | 175.4° | 155.0° |
CBA | N | CA | HA | 52.2° | 35.0° |
N | CBA | OAC | CBF | 176.9° | 180.0° |
N | CBA | CBF | CAW | 169.5° | 60.0° |
N | CBA | CBF | NAY | 76.6° | 180.0° |
N | CBA | CBF | HBF | 48.5° | 60.0° |
N | CA | CB | HA | 120.8° | 120.0° |
N | CA | CB | CG | 73.5° | 65.0° |
N | CA | CB | HB | 46.5° | 55.0° |
N | CA | CB | HBA | 166.5° | 175.0° |
CA | N | CBA | OAC | 0.8° | 0.0° |
N | CA | C | H1 | 49.9° | 55.0° |
CA | N | CBA | CBF | 176.2° | 180.0° |
HN | N | CA | CB | 4.6° | 25.0° |
HN | N | CA | HA | 127.8° | 145.0° |
HN | N | CBA | OAC | 179.1° | 180.0° |
HN | N | CBA | CBF | 3.8° | 0.0° |
CA | CB | CG | HB | 120.0° | 120.0° |
CA | CB | CG | HBA | 120.0° | 120.0° |
CA | CB | HB | HBA | 115.5° | 120.0° |
CA | CB | CG | CD1 | 176.4° | 90.0° |
CA | CB | CG | CD2 | 5.2° | 90.3° |
CB | CA | C | H1 | 165.8° | 175.0° |
HA | CA | CB | CG | 47.3° | 55.0° |
HA | CA | CB | HB | 167.3° | 174.9° |
HA | CA | CB | HBA | 72.7° | 65.1° |
HA | CA | C | H1 | 71.0° | 65.0° |
CG | CB | HB | HBA | 115.5° | 120.0° |
CB | CG | CD1 | CD2 | 178.4° | 179.8° |
CB | CG | CD1 | CE1 | 178.0° | 180.0° |
CB | CG | CD1 | HD1 | 2.0° | 0.0° |
CB | CG | CD2 | CE2 | 179.0° | 180.0° |
CB | CG | CD2 | HD2 | 1.0° | 0.0° |
HB | CB | CG | CD1 | 56.5° | 30.0° |
HB | CB | CG | CD2 | 125.2° | 149.8° |
HBA | CB | CG | CD1 | 63.6° | 150.0° |
HBA | CB | CG | CD2 | 114.8° | 29.8° |
CG | CD1 | CE1 | CZ | 1.0° | 0.0° |
CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
CD1 | CG | CD2 | CE2 | 0.7° | 0.3° |
CD1 | CG | CD2 | HD2 | 179.3° | 179.7° |
CG | CD1 | CE1 | HE1 | 179.0° | 179.9° |
CG | CD2 | CE2 | CZ | 1.1° | 0.0° |
CD2 | CG | CD1 | CE1 | 0.4° | 0.3° |
CD2 | CG | CD1 | HD1 | 179.6° | 179.8° |
CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
CG | CD2 | CE2 | HE2 | 178.9° | 179.7° |
CE1 | CZ | CE2 | HZ | 180.0° | 179.8° |
CZ | CE1 | CD1 | HE1 | 180.0° | 179.9° |
CZ | CE1 | CD1 | HD1 | 179.0° | 180.0° |
CE1 | CZ | CE2 | CD2 | 0.4° | 0.2° |
CE1 | CZ | CE2 | HE2 | 179.5° | 180.0° |
CE2 | CZ | CE1 | CD1 | 0.6° | 0.2° |
CZ | CE2 | CD2 | HE2 | 180.0° | 179.8° |
CZ | CE2 | CD2 | HD2 | 178.9° | 180.0° |
CE2 | CZ | CE1 | HE1 | 179.4° | 179.7° |
HZ | CZ | CE1 | CD1 | 179.4° | 180.0° |
HZ | CZ | CE2 | CD2 | 179.6° | 180.0° |
HZ | CZ | CE1 | HE1 | 0.6° | 0.1° |
HZ | CZ | CE2 | HE2 | 0.4° | 0.3° |
OAB | CAZ | CAE | NAY | 179.6° | 180.0° |
OAB | CAZ | CAE | CAF | 57.0° | 0.1° |
OAB | CAZ | CAE | HAE | 123.0° | 180.0° |
OAB | CAZ | NAY | CBF | 2.5° | 0.0° |
OAB | CAZ | NAY | HNAY | 177.5° | 180.0° |
OAC | CBA | CBF | CAW | 13.3° | 120.0° |
OAC | CBA | CBF | NAY | 100.6° | 0.0° |
OAC | CBA | CBF | HBF | 134.3° | 120.0° |
CAZ | CAE | CAF | HAE | 180.0° | 179.9° |
CAZ | CAE | CAF | CBB | 159.5° | 180.0° |
CAZ | CAE | CAF | HAF | 20.5° | 0.1° |
CAE | CAZ | NAY | CBF | 177.1° | 180.0° |
CAE | CAZ | NAY | HNAY | 2.8° | 0.0° |
CAE | CAF | CBB | HAF | 180.0° | 179.9° |
CAE | CAF | CBB | CAP | 10.5° | 0.8° |
CAE | CAF | CBB | CAQ | 170.0° | 180.0° |
CAF | CAE | CAZ | NAY | 123.4° | 179.9° |
HAE | CAE | CAF | CBB | 20.5° | 0.1° |
HAE | CAE | CAF | HAF | 159.5° | 180.0° |
HAE | CAE | CAZ | NAY | 56.6° | 0.0° |
H1 | C | O | HO | 60.0° | 59.9° |
CAF | CBB | CAP | CAJ | 179.8° | 179.8° |
CAF | CBB | CAQ | CAK | 179.9° | 180.0° |
CAF | CBB | CAP | CAQ | 179.5° | 179.2° |
CAF | CBB | CAP | HAP | 0.2° | 0.3° |
CAF | CBB | CAQ | HAQ | 0.1° | 0.5° |
HAF | CAF | CBB | CAP | 169.5° | 179.1° |
HAF | CAF | CBB | CAQ | 10.0° | 0.0° |
CAK | CAG | CAJ | HAG | 180.0° | 179.7° |
CAK | CAG | CAJ | CAP | 0.8° | 0.3° |
CAK | CAG | CAJ | HAJ | 179.2° | 179.8° |
CAG | CAK | CAQ | HAK | 180.0° | 180.0° |
CAG | CAK | CAQ | CBB | 0.5° | 0.6° |
CAG | CAK | CAQ | HAQ | 179.5° | 180.0° |
CAG | CAJ | CAP | HAJ | 180.0° | 180.0° |
CAJ | CAG | CAK | CAQ | 0.6° | 0.0° |
CAJ | CAG | CAK | HAK | 179.4° | 180.0° |
CAG | CAJ | CAP | CBB | 0.8° | 0.0° |
CAG | CAJ | CAP | HAP | 179.2° | 180.0° |
HAG | CAG | CAJ | CAP | 179.2° | 180.0° |
HAG | CAG | CAJ | HAJ | 0.8° | 0.0° |
HAG | CAG | CAK | CAQ | 179.4° | 179.7° |
HAG | CAG | CAK | HAK | 0.7° | 0.2° |
CAO | CAI | CAN | HAI | 180.0° | 179.6° |
CAO | CAI | CAN | CAT | 0.3° | 0.3° |
CAO | CAI | CAN | HAN | 179.7° | 179.8° |
CAI | CAO | CAU | HAO | 180.0° | 180.0° |
CAI | CAO | CAU | CBD | 0.8° | 0.5° |
CAI | CAO | CAU | HAU | 179.2° | 180.0° |
CAI | CAN | CAT | HAN | 180.0° | 179.9° |
CAN | CAI | CAO | CAU | 1.0° | 0.0° |
CAN | CAI | CAO | HAO | 179.0° | 179.9° |
CAI | CAN | CAT | CBD | 0.5° | 0.0° |
CAI | CAN | CAT | HAT | 179.4° | 180.0° |
HAI | CAI | CAN | CAT | 179.7° | 179.9° |
HAI | CAI | CAN | HAN | 0.3° | 0.1° |
HAI | CAI | CAO | CAU | 179.0° | 179.7° |
HAI | CAI | CAO | HAO | 1.0° | 0.3° |
CAJ | CAP | CBB | HAP | 180.0° | 179.9° |
CAJ | CAP | CBB | CAQ | 0.7° | 0.6° |
HAJ | CAJ | CAP | CBB | 179.2° | 179.9° |
HAJ | CAJ | CAP | HAP | 0.8° | 0.0° |
CAK | CAQ | CBB | CAP | 0.6° | 0.8° |
CAK | CAQ | CBB | HAQ | 180.0° | 179.5° |
HAK | CAK | CAQ | CBB | 179.5° | 179.5° |
HAK | CAK | CAQ | HAQ | 0.5° | 0.0° |
CAN | CAT | CBD | HAT | 180.0° | 180.0° |
CAN | CAT | CBD | CAU | 0.7° | 0.6° |
CAN | CAT | CBD | CAW | 179.7° | 179.7° |
HAN | CAN | CAT | CBD | 179.5° | 179.9° |
HAN | CAN | CAT | HAT | 0.5° | 0.1° |
CAO | CAU | CBD | CAT | 0.0° | 0.9° |
CAO | CAU | CBD | HAU | 180.0° | 179.4° |
CAO | CAU | CBD | CAW | 179.6° | 180.0° |
HAO | CAO | CAU | CBD | 179.2° | 179.5° |
HAO | CAO | CAU | HAU | 0.8° | 0.0° |
CAP | CBB | CAQ | HAQ | 179.4° | 179.7° |
HAP | CAP | CBB | CAQ | 179.3° | 179.5° |
CAT | CBD | CAU | CAW | 179.6° | 179.1° |
CAT | CBD | CAU | HAU | 180.0° | 179.7° |
CAT | CBD | CAW | CBF | 100.1° | 90.8° |
CAT | CBD | CAW | HAW | 139.9° | 29.1° |
CAT | CBD | CAW | HAWA | 19.9° | 149.2° |
HAT | CAT | CBD | CAU | 179.3° | 179.4° |
HAT | CAT | CBD | CAW | 0.3° | 0.3° |
CAU | CBD | CAW | CBF | 79.5° | 90.0° |
CAU | CBD | CAW | HAW | 40.5° | 150.0° |
CAU | CBD | CAW | HAWA | 160.5° | 30.0° |
HAU | CAU | CBD | CAW | 0.4° | 0.6° |
CBD | CAW | CBF | HAW | 120.0° | 120.0° |
CBD | CAW | CBF | HAWA | 120.0° | 120.0° |
CBD | CAW | HAW | HAWA | 121.2° | 120.0° |
CBD | CAW | CBF | NAY | 87.6° | 65.0° |
CBD | CAW | CBF | CBA | 161.8° | 175.0° |
CBD | CAW | CBF | HBF | 38.0° | 55.0° |
CBF | CAW | HAW | HAWA | 121.2° | 120.0° |
CAW | CBF | NAY | CBA | 116.7° | 120.0° |
CAW | CBF | NAY | HBF | 120.6° | 120.1° |
CAW | CBF | NAY | CAZ | 150.2° | 85.0° |
CAW | CBF | NAY | HNAY | 29.8° | 94.9° |
CAW | CBF | CBA | HBF | 121.0° | 120.0° |
HAW | CAW | CBF | NAY | 152.4° | 175.0° |
HAW | CAW | CBF | CBA | 41.8° | 55.0° |
HAW | CAW | CBF | HBF | 82.0° | 65.0° |
HAWA | CAW | CBF | NAY | 32.4° | 55.0° |
HAWA | CAW | CBF | CBA | 78.2° | 65.0° |
HAWA | CAW | CBF | HBF | 158.0° | 175.0° |
CBF | NAY | CAZ | HNAY | 180.0° | 180.0° |
NAY | CBF | CBA | HBF | 125.1° | 120.0° |
CAZ | NAY | CBF | CBA | 93.1° | 155.0° |
CAZ | NAY | CBF | HBF | 29.6° | 35.0° |
HNAY | NAY | CBF | CBA | 86.9° | 25.0° |
HNAY | NAY | CBF | HBF | 150.4° | 145.0° |
HD1 | CD1 | CE1 | HE1 | 1.0° | 0.1° |
HD2 | CD2 | CE2 | HE2 | 1.1° | 0.2° |