59K
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAA | CAR | sing | 1.51Å | 1.53Å | |
SAP | CAR | sing | 1.76Å | 1.73Å | Aromatic |
SAP | CAT | sing | 1.76Å | 1.72Å | Aromatic |
CAK | CAS | sing | 1.51Å | 1.53Å | |
CAK | CAZ | sing | 1.53Å | 1.55Å | |
SAQ | CAS | sing | 1.75Å | 1.74Å | Aromatic |
SAQ | C4 | sing | 1.76Å | 1.70Å | Aromatic |
CAR | NAN | doub | 1.29Å | 1.35Å | Aromatic |
CAS | CAF | doub | 1.32Å | 1.36Å | Aromatic |
CAG | CAI | sing | 1.53Å | 1.56Å | |
CAG | NAX | sing | 1.47Å | 1.43Å | |
FAD | CAZ | sing | 1.40Å | 1.33Å | |
C4 | N3 | doub | 1.34Å | 1.33Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
CAF | C5 | sing | 1.45Å | 1.38Å | Aromatic |
N3 | C2 | sing | 1.31Å | 1.38Å | Aromatic |
CAZ | FAB | sing | 1.40Å | 1.35Å | |
CAZ | FAC | sing | 1.40Å | 1.33Å | |
C5 | C6 | doub | 1.42Å | 1.37Å | Aromatic |
CAI | NAY | sing | 1.47Å | 1.49Å | |
CAT | NAX | sing | 1.39Å | 1.33Å | |
CAT | NAO | doub | 1.30Å | 1.34Å | Aromatic |
C2 | N1 | doub | 1.32Å | 1.38Å | Aromatic |
NAN | NAO | sing | 1.26Å | 1.42Å | Aromatic |
C6 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
C6 | NAY | sing | 1.38Å | 1.36Å | |
NAX | CAH | sing | 1.47Å | 1.45Å | |
NAY | CAJ | sing | 1.47Å | 1.49Å | |
CAJ | CAH | sing | 1.53Å | 1.53Å | |
CAK | H1 | sing | 1.09Å | 1.10Å | |
CAK | H2 | sing | 1.09Å | 1.10Å | |
CAF | H3 | sing | 1.08Å | 1.08Å | |
C2 | H4 | sing | 1.08Å | 1.08Å | |
CAJ | H5 | sing | 1.09Å | 1.10Å | |
CAJ | H6 | sing | 1.09Å | 1.10Å | |
CAH | H7 | sing | 1.09Å | 1.10Å | |
CAH | H8 | sing | 1.09Å | 1.10Å | |
CAI | H9 | sing | 1.09Å | 1.10Å | |
CAI | H10 | sing | 1.09Å | 1.10Å | |
CAG | H11 | sing | 1.09Å | 1.10Å | |
CAG | H12 | sing | 1.09Å | 1.10Å | |
CAA | H13 | sing | 1.09Å | 1.10Å | |
CAA | H14 | sing | 1.09Å | 1.10Å | |
CAA | H15 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAA | CAR | SAP | 124.1° | 126.1° |
CAA | CAR | NAN | 123.5° | 126.0° |
CAR | CAA | H13 | 109.5° | 109.4° |
CAR | CAA | H14 | 109.5° | 109.5° |
CAR | CAA | H15 | 109.5° | 109.4° |
CAR | SAP | CAT | 89.6° | 88.9° |
SAP | CAR | NAN | 112.4° | 107.8° |
SAP | CAT | NAX | 122.8° | 126.2° |
SAP | CAT | NAO | 113.8° | 107.7° |
CAS | CAK | CAZ | 108.3° | 109.5° |
CAK | CAS | SAQ | 122.9° | 124.3° |
CAK | CAS | CAF | 129.2° | 124.3° |
CAS | CAK | H1 | 109.8° | 109.5° |
CAS | CAK | H2 | 109.8° | 109.4° |
CAK | CAZ | FAD | 110.0° | 109.4° |
CAK | CAZ | FAB | 111.0° | 109.5° |
CAK | CAZ | FAC | 109.9° | 109.5° |
CAZ | CAK | H1 | 109.8° | 109.5° |
CAZ | CAK | H2 | 109.8° | 109.5° |
CAS | SAQ | C4 | 91.7° | 92.2° |
SAQ | CAS | CAF | 107.8° | 111.4° |
SAQ | C4 | N3 | 125.4° | 131.3° |
SAQ | C4 | C5 | 113.1° | 109.6° |
CAR | NAN | NAO | 112.6° | 118.0° |
CAS | CAF | C5 | 117.1° | 114.8° |
CAS | CAF | H3 | 121.4° | 122.6° |
CAI | CAG | NAX | 112.2° | 109.3° |
CAG | CAI | NAY | 111.1° | 109.4° |
CAG | CAI | H9 | 109.0° | 109.5° |
CAG | CAI | H10 | 109.1° | 109.5° |
CAI | CAG | H11 | 108.8° | 109.5° |
CAI | CAG | H12 | 108.8° | 109.4° |
CAG | NAX | CAT | 119.5° | 111.0° |
CAG | NAX | CAH | 116.8° | 110.9° |
NAX | CAG | H11 | 108.8° | 109.5° |
NAX | CAG | H12 | 108.8° | 109.5° |
FAD | CAZ | FAB | 108.5° | 109.5° |
FAD | CAZ | FAC | 109.3° | 109.5° |
N3 | C4 | C5 | 121.4° | 119.1° |
C4 | N3 | C2 | 122.3° | 121.0° |
C4 | C5 | CAF | 110.1° | 112.0° |
C4 | C5 | C6 | 117.6° | 117.5° |
CAF | C5 | C6 | 132.2° | 130.4° |
C5 | CAF | H3 | 121.5° | 122.6° |
N3 | C2 | N1 | 116.3° | 122.2° |
N3 | C2 | H4 | 121.8° | 118.9° |
FAB | CAZ | FAC | 108.0° | 109.5° |
C5 | C6 | N1 | 120.9° | 118.9° |
C5 | C6 | NAY | 125.4° | 120.5° |
CAI | NAY | C6 | 123.1° | 111.0° |
CAI | NAY | CAJ | 114.9° | 110.8° |
NAY | CAI | H9 | 109.1° | 109.5° |
NAY | CAI | H10 | 109.0° | 109.5° |
NAX | CAT | NAO | 123.4° | 126.1° |
CAT | NAX | CAH | 123.1° | 111.0° |
CAT | NAO | NAN | 111.6° | 117.6° |
C2 | N1 | C6 | 121.4° | 121.2° |
N1 | C2 | H4 | 121.9° | 118.9° |
N1 | C6 | NAY | 113.7° | 120.5° |
C6 | NAY | CAJ | 120.5° | 111.0° |
NAX | CAH | CAJ | 109.2° | 109.3° |
NAX | CAH | H7 | 109.5° | 109.5° |
NAX | CAH | H8 | 109.5° | 109.5° |
NAY | CAJ | CAH | 110.7° | 109.4° |
NAY | CAJ | H5 | 109.2° | 109.5° |
NAY | CAJ | H6 | 109.2° | 109.4° |
CAH | CAJ | H5 | 109.2° | 109.5° |
CAH | CAJ | H6 | 109.2° | 109.5° |
CAJ | CAH | H7 | 109.5° | 109.5° |
CAJ | CAH | H8 | 109.5° | 109.5° |
H1 | CAK | H2 | 109.5° | 109.5° |
H5 | CAJ | H6 | 109.5° | 109.5° |
H7 | CAH | H8 | 109.5° | 109.4° |
H9 | CAI | H10 | 109.5° | 109.5° |
H11 | CAG | H12 | 109.5° | 109.6° |
H13 | CAA | H14 | 109.4° | 109.5° |
H13 | CAA | H15 | 109.4° | 109.4° |
H14 | CAA | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAA | CAR | SAP | NAN | 179.9° | 179.8° |
CAA | CAR | SAP | CAT | 179.6° | 180.0° |
CAA | CAR | NAN | NAO | 179.5° | 180.0° |
CAR | CAA | H13 | H14 | 120.0° | 120.0° |
CAR | CAA | H13 | H15 | 120.0° | 119.9° |
CAR | CAA | H14 | H15 | 120.0° | 120.0° |
CAR | SAP | CAT | NAX | 178.5° | 180.0° |
CAR | SAP | CAT | NAO | 0.3° | 0.2° |
SAP | CAR | NAN | NAO | 0.7° | 0.2° |
SAP | CAR | CAA | H13 | 0.0° | 90.0° |
SAP | CAR | CAA | H14 | 120.0° | 150.0° |
SAP | CAR | CAA | H15 | 120.0° | 29.9° |
CAT | SAP | CAR | NAN | 0.5° | 0.2° |
SAP | CAT | NAX | CAG | 2.3° | 179.7° |
SAP | CAT | NAX | NAO | 178.7° | 179.8° |
SAP | CAT | NAO | NAN | 0.0° | 0.2° |
SAP | CAT | NAX | CAH | 168.2° | 56.0° |
CAS | CAK | CAZ | H1 | 119.8° | 120.0° |
CAS | CAK | CAZ | H2 | 119.8° | 120.0° |
CAK | CAS | SAQ | CAF | 178.2° | 179.8° |
CAK | CAS | SAQ | C4 | 178.9° | 179.9° |
CAS | CAK | CAZ | FAD | 178.0° | 180.0° |
CAK | CAS | CAF | C5 | 179.8° | 180.0° |
CAS | CAK | CAZ | FAB | 61.8° | 60.0° |
CAS | CAK | CAZ | FAC | 57.6° | 60.0° |
CAS | CAK | H1 | H2 | 120.6° | 120.0° |
CAK | CAS | CAF | H3 | 0.2° | 0.2° |
CAZ | CAK | CAS | SAQ | 79.7° | 89.8° |
CAZ | CAK | CAS | CAF | 102.6° | 90.0° |
CAK | CAZ | FAD | FAB | 121.6° | 120.0° |
CAK | CAZ | FAD | FAC | 120.8° | 120.0° |
CAK | CAZ | FAB | FAC | 120.6° | 120.0° |
CAZ | CAK | H1 | H2 | 120.5° | 120.0° |
CAS | SAQ | C4 | N3 | 178.1° | 180.0° |
CAS | SAQ | C4 | C5 | 3.3° | 0.3° |
SAQ | CAS | CAF | C5 | 2.2° | 0.2° |
SAQ | CAS | CAK | H1 | 160.5° | 150.2° |
SAQ | CAS | CAK | H2 | 40.1° | 30.2° |
SAQ | CAS | CAF | H3 | 177.9° | 180.0° |
C4 | SAQ | CAS | CAF | 3.0° | 0.3° |
SAQ | C4 | N3 | C5 | 178.5° | 179.7° |
SAQ | C4 | C5 | CAF | 2.6° | 0.3° |
SAQ | C4 | N3 | C2 | 177.1° | 179.7° |
SAQ | C4 | C5 | C6 | 179.0° | 179.8° |
CAR | NAN | NAO | CAT | 0.5° | 0.0° |
NAN | CAR | CAA | H13 | 179.9° | 89.8° |
NAN | CAR | CAA | H14 | 59.9° | 30.3° |
NAN | CAR | CAA | H15 | 60.1° | 150.3° |
CAS | CAF | C5 | C4 | 0.2° | 0.1° |
CAS | CAF | C5 | H3 | 180.0° | 179.9° |
CAS | CAF | C5 | C6 | 178.3° | 180.0° |
CAF | CAS | CAK | H1 | 17.3° | 30.0° |
CAF | CAS | CAK | H2 | 137.6° | 150.0° |
CAI | CAG | NAX | H11 | 120.4° | 119.9° |
CAI | CAG | NAX | H12 | 120.4° | 119.9° |
CAG | CAI | NAY | H9 | 120.3° | 119.9° |
CAG | CAI | NAY | H10 | 120.3° | 120.0° |
CAI | CAG | NAX | CAT | 177.4° | 176.8° |
CAG | CAI | NAY | C6 | 127.9° | 64.5° |
CAI | CAG | NAX | CAH | 6.3° | 59.4° |
CAG | CAI | NAY | CAJ | 38.2° | 59.3° |
CAG | CAI | H9 | H10 | 119.2° | 120.1° |
CAI | CAG | H11 | H12 | 118.7° | 120.0° |
NAX | CAG | CAI | NAY | 51.3° | 58.5° |
CAG | NAX | CAT | CAH | 170.5° | 123.8° |
CAG | NAX | CAT | NAO | 179.0° | 0.1° |
CAG | NAX | CAH | CAJ | 48.8° | 59.4° |
CAG | NAX | CAH | H7 | 168.7° | 179.4° |
CAG | NAX | CAH | H8 | 71.2° | 60.6° |
NAX | CAG | CAI | H9 | 68.9° | 178.4° |
NAX | CAG | CAI | H10 | 171.6° | 61.5° |
NAX | CAG | H11 | H12 | 118.7° | 120.2° |
FAD | CAZ | FAB | FAC | 118.4° | 120.0° |
FAD | CAZ | CAK | H1 | 58.2° | 60.0° |
FAD | CAZ | CAK | H2 | 62.1° | 60.0° |
N3 | C4 | C5 | CAF | 178.7° | 180.0° |
N3 | C4 | C5 | C6 | 0.3° | 0.0° |
C4 | N3 | C2 | N1 | 3.2° | 0.0° |
C4 | N3 | C2 | H4 | 176.8° | 180.0° |
C4 | C5 | CAF | C6 | 178.1° | 179.9° |
C5 | C4 | N3 | C2 | 1.5° | 0.0° |
C4 | C5 | C6 | N1 | 0.2° | 0.1° |
C4 | C5 | C6 | NAY | 178.2° | 180.0° |
C4 | C5 | CAF | H3 | 179.8° | 179.8° |
CAF | C5 | C6 | N1 | 178.2° | 180.0° |
CAF | C5 | C6 | NAY | 3.9° | 0.1° |
N3 | C2 | N1 | H4 | 180.0° | 179.9° |
N3 | C2 | N1 | C6 | 3.2° | 0.1° |
FAB | CAZ | CAK | H1 | 178.3° | 180.0° |
FAB | CAZ | CAK | H2 | 58.0° | 60.0° |
FAC | CAZ | CAK | H1 | 62.2° | 60.0° |
FAC | CAZ | CAK | H2 | 177.5° | 180.0° |
C5 | C6 | NAY | CAI | 25.1° | 56.2° |
C5 | C6 | N1 | C2 | 1.6° | 0.1° |
C5 | C6 | N1 | NAY | 178.1° | 179.9° |
C5 | C6 | NAY | CAJ | 169.5° | 179.9° |
C6 | C5 | CAF | H3 | 1.7° | 0.1° |
CAI | NAY | C6 | N1 | 152.9° | 123.7° |
CAI | NAY | C6 | CAJ | 165.3° | 123.7° |
CAI | NAY | CAJ | CAH | 15.5° | 59.3° |
CAI | NAY | CAJ | H5 | 135.6° | 60.7° |
CAI | NAY | CAJ | H6 | 104.7° | 179.2° |
NAY | CAI | H9 | H10 | 119.2° | 120.0° |
NAY | CAI | CAG | H11 | 69.1° | 61.5° |
NAY | CAI | CAG | H12 | 171.8° | 178.4° |
NAX | CAT | NAO | NAN | 178.8° | 180.0° |
CAT | NAX | CAH | CAJ | 122.0° | 176.8° |
CAT | NAX | CAH | H7 | 2.0° | 56.8° |
CAT | NAX | CAH | H8 | 118.1° | 63.2° |
CAT | NAX | CAG | H11 | 57.0° | 63.2° |
CAT | NAX | CAG | H12 | 62.2° | 57.0° |
NAO | CAT | NAX | CAH | 10.5° | 123.8° |
C2 | N1 | C6 | NAY | 176.5° | 180.0° |
N1 | C6 | NAY | CAJ | 12.4° | 0.0° |
C6 | N1 | C2 | H4 | 176.8° | 180.0° |
C6 | NAY | CAJ | CAH | 178.0° | 64.5° |
C6 | NAY | CAJ | H5 | 57.9° | 175.5° |
C6 | NAY | CAJ | H6 | 61.8° | 55.4° |
C6 | NAY | CAI | H9 | 111.9° | 55.4° |
C6 | NAY | CAI | H10 | 7.6° | 175.5° |
NAX | CAH | CAJ | NAY | 60.6° | 58.4° |
NAX | CAH | CAJ | H7 | 120.0° | 120.0° |
NAX | CAH | CAJ | H8 | 120.0° | 120.0° |
NAX | CAH | CAJ | H5 | 179.2° | 61.6° |
NAX | CAH | CAJ | H6 | 59.6° | 178.3° |
NAX | CAH | H7 | H8 | 120.1° | 120.1° |
CAH | NAX | CAG | H11 | 114.1° | 60.6° |
CAH | NAX | CAG | H12 | 126.7° | 179.2° |
NAY | CAJ | CAH | H5 | 120.2° | 120.1° |
NAY | CAJ | CAH | H6 | 120.2° | 119.9° |
NAY | CAJ | H5 | H6 | 119.5° | 120.0° |
NAY | CAJ | CAH | H7 | 179.4° | 178.4° |
NAY | CAJ | CAH | H8 | 59.3° | 61.6° |
CAJ | NAY | CAI | H9 | 82.1° | 179.3° |
CAJ | NAY | CAI | H10 | 158.5° | 60.7° |
CAH | CAJ | H5 | H6 | 119.4° | 120.0° |
CAJ | CAH | H7 | H8 | 120.1° | 120.1° |
H5 | CAJ | CAH | H7 | 59.3° | 58.4° |
H5 | CAJ | CAH | H8 | 60.8° | 178.4° |
H6 | CAJ | CAH | H7 | 60.4° | 61.7° |
H6 | CAJ | CAH | H8 | 179.5° | 58.3° |
H9 | CAI | CAG | H11 | 170.6° | 58.4° |
H9 | CAI | CAG | H12 | 51.5° | 61.7° |
H10 | CAI | CAG | H11 | 51.2° | 178.5° |
H10 | CAI | CAG | H12 | 68.0° | 58.4° |
H13 | CAA | H14 | H15 | 120.0° | 120.0° |