2XJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAA | CAL | sing | 1.53Å | 1.51Å | |
CAM | CAL | sing | 1.53Å | 1.51Å | |
CAM | CBD | sing | 1.51Å | 1.52Å | |
SAV | CBD | sing | 1.76Å | 1.62Å | Aromatic |
SAV | CBE | sing | 1.76Å | 1.67Å | Aromatic |
CAH | CAI | doub | 1.38Å | 1.38Å | Aromatic |
CAH | CAY | sing | 1.40Å | 1.39Å | Aromatic |
CBD | CBC | doub | 1.34Å | 1.34Å | Aromatic |
CAI | CBA | sing | 1.39Å | 1.40Å | Aromatic |
NAF | C2 | sing | 1.38Å | 1.34Å | |
C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
CBE | CAY | sing | 1.48Å | 1.31Å | |
CBE | NAR | doub | 1.30Å | 1.33Å | Aromatic |
N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
CAY | CAK | doub | 1.39Å | 1.39Å | Aromatic |
CAB | OAS | sing | 1.43Å | 1.43Å | |
C6 | NAE | sing | 1.39Å | 1.34Å | |
C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
C4 | SAU | sing | 1.76Å | 1.83Å | |
CBA | OAS | sing | 1.36Å | 1.37Å | |
CBA | CBB | doub | 1.39Å | 1.39Å | Aromatic |
SAU | CAO | sing | 1.81Å | 1.84Å | |
CBC | NAR | sing | 1.31Å | 1.34Å | Aromatic |
CBC | CAO | sing | 1.51Å | 1.48Å | |
CAK | CBB | sing | 1.38Å | 1.39Å | Aromatic |
CBB | OAT | sing | 1.36Å | 1.35Å | |
OAT | CAN | sing | 1.43Å | 1.43Å | |
CAN | CBF | sing | 1.53Å | 1.52Å | |
OAG | CBF | sing | 1.43Å | 1.44Å | |
CAD | CBF | sing | 1.53Å | 1.55Å | |
CBF | CAC | sing | 1.53Å | 1.53Å | |
CAC | H1 | sing | 1.09Å | 1.10Å | |
CAC | H2 | sing | 1.09Å | 1.10Å | |
CAC | H3 | sing | 1.09Å | 1.10Å | |
CAD | H4 | sing | 1.09Å | 1.10Å | |
CAD | H5 | sing | 1.09Å | 1.10Å | |
CAD | H6 | sing | 1.09Å | 1.10Å | |
OAG | H7 | sing | 0.97Å | 0.95Å | |
CAN | H8 | sing | 1.09Å | 1.10Å | |
CAN | H9 | sing | 1.09Å | 1.10Å | |
CAK | H10 | sing | 1.08Å | 1.08Å | |
CAB | H11 | sing | 1.09Å | 1.10Å | |
CAB | H12 | sing | 1.09Å | 1.10Å | |
CAB | H13 | sing | 1.09Å | 1.10Å | |
CAI | H14 | sing | 1.08Å | 1.08Å | |
CAH | H15 | sing | 1.08Å | 1.08Å | |
CAM | H16 | sing | 1.09Å | 1.10Å | |
CAM | H17 | sing | 1.09Å | 1.10Å | |
CAL | H18 | sing | 1.09Å | 1.10Å | |
CAL | H19 | sing | 1.09Å | 1.10Å | |
CAA | H20 | sing | 1.09Å | 1.10Å | |
CAA | H21 | sing | 1.09Å | 1.10Å | |
CAA | H22 | sing | 1.09Å | 1.10Å | |
CAO | H23 | sing | 1.09Å | 1.10Å | |
CAO | H24 | sing | 1.09Å | 1.10Å | |
C5 | H25 | sing | 1.08Å | 1.08Å | |
NAF | H26 | sing | 0.97Å | 1.00Å | |
NAF | H27 | sing | 0.97Å | 1.00Å | |
NAE | H28 | sing | 0.97Å | 1.00Å | |
NAE | H29 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAA | CAL | CAM | 106.2° | 109.5° |
CAA | CAL | H18 | 110.3° | 109.5° |
CAA | CAL | H19 | 110.3° | 109.5° |
CAL | CAA | H20 | 109.5° | 109.5° |
CAL | CAA | H21 | 109.5° | 109.5° |
CAL | CAA | H22 | 109.5° | 109.5° |
CAL | CAM | CBD | 113.5° | 109.5° |
CAL | CAM | H16 | 108.4° | 109.4° |
CAL | CAM | H17 | 108.5° | 109.5° |
CAM | CAL | H18 | 110.3° | 109.5° |
CAM | CAL | H19 | 110.3° | 109.5° |
CAM | CBD | SAV | 125.3° | 125.9° |
CAM | CBD | CBC | 126.1° | 125.9° |
CBD | CAM | H16 | 108.5° | 109.5° |
CBD | CAM | H17 | 108.5° | 109.5° |
CBD | SAV | CBE | 93.9° | 89.8° |
SAV | CBD | CBC | 108.5° | 108.2° |
SAV | CBE | CAY | 126.6° | 125.5° |
SAV | CBE | NAR | 110.7° | 109.1° |
CAI | CAH | CAY | 120.5° | 120.0° |
CAH | CAI | CBA | 119.4° | 120.1° |
CAH | CAI | H14 | 120.3° | 120.0° |
CAI | CAH | H15 | 119.7° | 119.9° |
CAH | CAY | CBE | 120.5° | 120.0° |
CAH | CAY | CAK | 120.5° | 119.9° |
CAY | CAH | H15 | 119.7° | 120.0° |
CBD | CBC | NAR | 116.4° | 115.9° |
CBD | CBC | CAO | 123.6° | 122.1° |
CAI | CBA | OAS | 124.1° | 119.9° |
CAI | CBA | CBB | 119.5° | 120.1° |
CBA | CAI | H14 | 120.3° | 119.9° |
NAF | C2 | N1 | 119.7° | 119.1° |
NAF | C2 | N3 | 120.0° | 119.1° |
C2 | NAF | H26 | 109.5° | 120.0° |
C2 | NAF | H27 | 109.5° | 120.0° |
N1 | C2 | N3 | 120.3° | 121.7° |
C2 | N1 | C6 | 118.8° | 120.8° |
C2 | N3 | C4 | 123.2° | 120.8° |
N1 | C6 | NAE | 121.0° | 120.4° |
N1 | C6 | C5 | 121.2° | 119.1° |
CAY | CBE | NAR | 122.7° | 125.4° |
CBE | CAY | CAK | 119.0° | 120.1° |
CBE | NAR | CBC | 110.5° | 117.0° |
N3 | C4 | C5 | 116.9° | 119.1° |
N3 | C4 | SAU | 118.5° | 120.5° |
CAY | CAK | CBB | 118.7° | 119.9° |
CAY | CAK | H10 | 120.7° | 120.1° |
CAB | OAS | CBA | 117.5° | 117.0° |
OAS | CAB | H11 | 109.5° | 109.5° |
OAS | CAB | H12 | 109.4° | 109.5° |
OAS | CAB | H13 | 109.5° | 109.5° |
NAE | C6 | C5 | 117.7° | 120.4° |
C6 | NAE | H28 | 109.5° | 120.0° |
C6 | NAE | H29 | 109.5° | 120.0° |
C6 | C5 | C4 | 119.5° | 118.5° |
C6 | C5 | H25 | 120.3° | 120.8° |
C5 | C4 | SAU | 124.5° | 120.5° |
C4 | C5 | H25 | 120.3° | 120.8° |
C4 | SAU | CAO | 105.6° | 100.0° |
OAS | CBA | CBB | 116.4° | 120.0° |
CBA | CBB | CAK | 121.4° | 120.0° |
CBA | CBB | OAT | 114.9° | 120.0° |
SAU | CAO | CBC | 103.0° | 109.5° |
SAU | CAO | H23 | 111.1° | 109.5° |
SAU | CAO | H24 | 111.1° | 109.5° |
NAR | CBC | CAO | 120.0° | 122.0° |
CBC | CAO | H23 | 111.1° | 109.5° |
CBC | CAO | H24 | 111.1° | 109.4° |
CAK | CBB | OAT | 123.7° | 120.0° |
CBB | CAK | H10 | 120.7° | 120.0° |
CBB | OAT | CAN | 117.1° | 117.0° |
OAT | CAN | CBF | 102.4° | 109.5° |
OAT | CAN | H8 | 111.2° | 109.5° |
OAT | CAN | H9 | 111.2° | 109.5° |
CAN | CBF | OAG | 107.6° | 109.5° |
CAN | CBF | CAD | 112.3° | 109.5° |
CAN | CBF | CAC | 109.2° | 109.5° |
CBF | CAN | H8 | 111.2° | 109.5° |
CBF | CAN | H9 | 111.2° | 109.5° |
OAG | CBF | CAD | 109.8° | 109.5° |
OAG | CBF | CAC | 108.9° | 109.5° |
CBF | OAG | H7 | 109.5° | 114.0° |
CAD | CBF | CAC | 109.1° | 109.5° |
CBF | CAD | H4 | 109.5° | 109.5° |
CBF | CAD | H5 | 109.5° | 109.5° |
CBF | CAD | H6 | 109.4° | 109.5° |
CBF | CAC | H1 | 109.5° | 109.5° |
CBF | CAC | H2 | 109.5° | 109.5° |
CBF | CAC | H3 | 109.5° | 109.5° |
H1 | CAC | H2 | 109.5° | 109.4° |
H1 | CAC | H3 | 109.4° | 109.5° |
H2 | CAC | H3 | 109.5° | 109.5° |
H4 | CAD | H5 | 109.4° | 109.4° |
H4 | CAD | H6 | 109.5° | 109.4° |
H5 | CAD | H6 | 109.5° | 109.4° |
H8 | CAN | H9 | 109.5° | 109.5° |
H11 | CAB | H12 | 109.5° | 109.5° |
H11 | CAB | H13 | 109.5° | 109.4° |
H12 | CAB | H13 | 109.5° | 109.5° |
H16 | CAM | H17 | 109.5° | 109.5° |
H18 | CAL | H19 | 109.5° | 109.4° |
H20 | CAA | H21 | 109.5° | 109.5° |
H20 | CAA | H22 | 109.5° | 109.5° |
H21 | CAA | H22 | 109.5° | 109.4° |
H23 | CAO | H24 | 109.5° | 109.4° |
H26 | NAF | H27 | 109.5° | 120.0° |
H28 | NAE | H29 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAA | CAL | CAM | H18 | 119.5° | 120.1° |
CAA | CAL | CAM | H19 | 119.5° | 120.0° |
CAA | CAL | CAM | CBD | 90.5° | 180.0° |
CAA | CAL | CAM | H16 | 30.0° | 60.0° |
CAA | CAL | CAM | H17 | 148.9° | 60.0° |
CAA | CAL | H18 | H19 | 121.5° | 120.0° |
CAL | CAA | H20 | H21 | 120.0° | 120.0° |
CAL | CAA | H20 | H22 | 120.0° | 120.0° |
CAL | CAA | H21 | H22 | 120.0° | 120.0° |
CAL | CAM | CBD | H16 | 120.6° | 120.0° |
CAL | CAM | CBD | H17 | 120.6° | 120.0° |
CAL | CAM | CBD | SAV | 93.6° | 90.0° |
CAL | CAM | CBD | CBC | 91.2° | 89.8° |
CAL | CAM | H16 | H17 | 118.2° | 120.0° |
CAM | CAL | H18 | H19 | 121.5° | 120.0° |
CAM | CAL | CAA | H20 | 180.0° | 60.0° |
CAM | CAL | CAA | H21 | 60.0° | 60.0° |
CAM | CAL | CAA | H22 | 60.0° | 180.0° |
CAM | CBD | SAV | CBC | 175.9° | 179.8° |
CAM | CBD | SAV | CBE | 176.7° | 180.0° |
CAM | CBD | CBC | NAR | 176.2° | 179.9° |
CAM | CBD | CBC | CAO | 3.6° | 0.2° |
CBD | CAM | H16 | H17 | 118.2° | 120.1° |
CBD | CAM | CAL | H18 | 150.0° | 60.0° |
CBD | CAM | CAL | H19 | 28.9° | 59.9° |
CBD | SAV | CBE | CAY | 179.5° | 180.0° |
CBD | SAV | CBE | NAR | 1.1° | 0.2° |
SAV | CBD | CBC | NAR | 0.4° | 0.1° |
SAV | CBD | CBC | CAO | 179.5° | 179.9° |
SAV | CBD | CAM | H16 | 26.9° | 29.9° |
SAV | CBD | CAM | H17 | 145.8° | 150.0° |
SAV | CBE | CAY | CAH | 12.6° | 0.3° |
CBE | SAV | CBD | CBC | 0.8° | 0.2° |
SAV | CBE | CAY | NAR | 179.4° | 179.7° |
SAV | CBE | CAY | CAK | 166.5° | 180.0° |
SAV | CBE | NAR | CBC | 1.0° | 0.2° |
CAI | CAH | CAY | H15 | 180.0° | 179.8° |
CAH | CAI | CBA | H14 | 180.0° | 180.0° |
CAI | CAH | CAY | CBE | 179.8° | 180.0° |
CAI | CAH | CAY | CAK | 1.0° | 0.2° |
CAH | CAI | CBA | OAS | 179.6° | 180.0° |
CAH | CAI | CBA | CBB | 0.5° | 0.0° |
CAY | CAH | CAI | CBA | 0.8° | 0.2° |
CAH | CAY | CBE | CAK | 179.1° | 179.7° |
CAH | CAY | CBE | NAR | 168.0° | 180.0° |
CAH | CAY | CAK | CBB | 0.8° | 0.0° |
CAH | CAY | CAK | H10 | 179.1° | 180.0° |
CAY | CAH | CAI | H14 | 179.1° | 179.7° |
CBD | CBC | NAR | CBE | 0.4° | 0.1° |
CBD | CBC | CAO | SAU | 79.8° | 90.0° |
CBD | CBC | NAR | CAO | 179.9° | 179.8° |
CBC | CBD | CAM | H16 | 148.3° | 150.3° |
CBC | CBD | CAM | H17 | 29.4° | 30.2° |
CBD | CBC | CAO | H23 | 161.3° | 149.9° |
CBD | CBC | CAO | H24 | 39.1° | 30.0° |
CAI | CBA | OAS | CAB | 19.8° | 0.0° |
CAI | CBA | OAS | CBB | 179.9° | 180.0° |
CAI | CBA | CBB | CAK | 0.3° | 0.2° |
CAI | CBA | CBB | OAT | 179.6° | 180.0° |
CBA | CAI | CAH | H15 | 179.1° | 180.0° |
NAF | C2 | N1 | N3 | 179.9° | 179.7° |
NAF | C2 | N1 | C6 | 178.7° | 180.0° |
NAF | C2 | N3 | C4 | 179.6° | 179.7° |
C2 | NAF | H26 | H27 | 120.0° | 179.9° |
N1 | C2 | N3 | C4 | 0.5° | 0.0° |
C2 | N1 | C6 | NAE | 179.8° | 180.0° |
C2 | N1 | C6 | C5 | 1.1° | 0.5° |
N1 | C2 | NAF | H26 | 0.0° | 0.1° |
N1 | C2 | NAF | H27 | 120.0° | 180.0° |
N3 | C2 | N1 | C6 | 1.4° | 0.3° |
C2 | N3 | C4 | C5 | 0.7° | 0.1° |
C2 | N3 | C4 | SAU | 179.9° | 179.7° |
N3 | C2 | NAF | H26 | 179.9° | 179.8° |
N3 | C2 | NAF | H27 | 60.1° | 0.3° |
N1 | C6 | NAE | C5 | 179.1° | 179.6° |
N1 | C6 | C5 | C4 | 0.1° | 0.4° |
N1 | C6 | C5 | H25 | 179.9° | 179.5° |
N1 | C6 | NAE | H28 | 0.0° | 0.1° |
N1 | C6 | NAE | H29 | 120.0° | 180.0° |
CAY | CBE | NAR | CBC | 179.5° | 180.0° |
CBE | CAY | CAK | CBB | 180.0° | 179.7° |
CBE | CAY | CAK | H10 | 0.0° | 0.2° |
CBE | CAY | CAH | H15 | 0.2° | 0.3° |
NAR | CBE | CAY | CAK | 12.9° | 0.3° |
CBE | NAR | CBC | CAO | 179.7° | 179.8° |
N3 | C4 | C5 | C6 | 1.0° | 0.2° |
N3 | C4 | C5 | SAU | 179.4° | 179.8° |
N3 | C4 | SAU | CAO | 162.7° | 0.2° |
N3 | C4 | C5 | H25 | 179.0° | 179.8° |
CAY | CAK | CBB | CBA | 0.5° | 0.2° |
CAY | CAK | CBB | H10 | 180.0° | 180.0° |
CAY | CAK | CBB | OAT | 179.4° | 180.0° |
CAK | CAY | CAH | H15 | 178.9° | 180.0° |
CAB | OAS | CBA | CBB | 160.1° | 180.0° |
OAS | CAB | H11 | H12 | 120.0° | 120.0° |
OAS | CAB | H11 | H13 | 120.0° | 120.0° |
OAS | CAB | H12 | H13 | 120.0° | 120.0° |
NAE | C6 | C5 | C4 | 179.0° | 180.0° |
NAE | C6 | C5 | H25 | 1.0° | 0.0° |
C6 | NAE | H28 | H29 | 120.0° | 179.9° |
C6 | C5 | C4 | H25 | 180.0° | 180.0° |
C6 | C5 | C4 | SAU | 179.6° | 180.0° |
C5 | C6 | NAE | H28 | 179.2° | 179.5° |
C5 | C6 | NAE | H29 | 59.2° | 0.4° |
C5 | C4 | SAU | CAO | 16.7° | 180.0° |
C4 | SAU | CAO | CBC | 128.7° | 180.0° |
C4 | SAU | CAO | H23 | 112.4° | 59.9° |
C4 | SAU | CAO | H24 | 9.7° | 60.0° |
SAU | C4 | C5 | H25 | 0.4° | 0.0° |
OAS | CBA | CBB | CAK | 179.8° | 179.8° |
OAS | CBA | CBB | OAT | 0.4° | 0.0° |
CBA | OAS | CAB | H11 | 180.0° | 60.0° |
CBA | OAS | CAB | H12 | 60.0° | 60.0° |
CBA | OAS | CAB | H13 | 60.0° | 180.0° |
OAS | CBA | CAI | H14 | 0.4° | 0.0° |
CBA | CBB | CAK | OAT | 179.8° | 179.7° |
CBA | CBB | OAT | CAN | 163.2° | 179.7° |
CBA | CBB | CAK | H10 | 179.5° | 179.8° |
CBB | CBA | CAI | H14 | 179.5° | 180.0° |
SAU | CAO | CBC | NAR | 100.1° | 89.8° |
SAU | CAO | CBC | H23 | 118.9° | 120.1° |
SAU | CAO | CBC | H24 | 118.9° | 120.0° |
SAU | CAO | H23 | H24 | 123.0° | 120.0° |
NAR | CBC | CAO | H23 | 18.9° | 30.2° |
NAR | CBC | CAO | H24 | 141.0° | 150.2° |
CBC | CAO | H23 | H24 | 123.0° | 119.9° |
CAK | CBB | OAT | CAN | 16.9° | 0.0° |
CBB | OAT | CAN | CBF | 170.0° | 180.0° |
CBB | OAT | CAN | H8 | 51.1° | 60.0° |
CBB | OAT | CAN | H9 | 71.1° | 60.0° |
OAT | CBB | CAK | H10 | 0.6° | 0.1° |
OAT | CAN | CBF | H8 | 118.9° | 120.0° |
OAT | CAN | CBF | H9 | 118.9° | 120.0° |
OAT | CAN | CBF | OAG | 131.5° | 65.0° |
OAT | CAN | CBF | CAD | 10.6° | 175.0° |
OAT | CAN | CBF | CAC | 110.5° | 55.0° |
OAT | CAN | H8 | H9 | 123.3° | 120.0° |
CAN | CBF | OAG | CAD | 122.5° | 120.0° |
CAN | CBF | OAG | CAC | 118.2° | 120.0° |
CAN | CBF | CAD | CAC | 121.1° | 120.0° |
CAN | CBF | CAC | H1 | 180.0° | 60.0° |
CAN | CBF | CAC | H2 | 60.0° | 60.0° |
CAN | CBF | CAC | H3 | 60.0° | 180.0° |
CAN | CBF | CAD | H4 | 180.0° | 180.0° |
CAN | CBF | CAD | H5 | 60.0° | 60.0° |
CAN | CBF | CAD | H6 | 60.0° | 60.0° |
CAN | CBF | OAG | H7 | 180.0° | 60.0° |
CBF | CAN | H8 | H9 | 123.3° | 120.0° |
OAG | CBF | CAD | CAC | 119.2° | 120.0° |
OAG | CBF | CAC | H1 | 62.8° | 180.0° |
OAG | CBF | CAC | H2 | 57.2° | 60.0° |
OAG | CBF | CAC | H3 | 177.2° | 60.0° |
OAG | CBF | CAD | H4 | 60.4° | 60.0° |
OAG | CBF | CAD | H5 | 179.6° | 60.0° |
OAG | CBF | CAD | H6 | 59.6° | 180.0° |
OAG | CBF | CAN | H8 | 12.6° | 175.0° |
OAG | CBF | CAN | H9 | 109.6° | 55.0° |
CAD | CBF | CAC | H1 | 57.0° | 60.0° |
CAD | CBF | CAC | H2 | 177.0° | 180.0° |
CAD | CBF | CAC | H3 | 63.0° | 60.0° |
CBF | CAD | H4 | H5 | 120.0° | 120.1° |
CBF | CAD | H4 | H6 | 120.0° | 120.0° |
CBF | CAD | H5 | H6 | 120.0° | 120.1° |
CAD | CBF | OAG | H7 | 57.5° | 60.0° |
CAD | CBF | CAN | H8 | 108.3° | 55.0° |
CAD | CBF | CAN | H9 | 129.4° | 65.0° |
CBF | CAC | H1 | H2 | 120.0° | 120.0° |
CBF | CAC | H1 | H3 | 120.0° | 120.0° |
CBF | CAC | H2 | H3 | 120.0° | 120.0° |
CAC | CBF | CAD | H4 | 58.8° | 60.0° |
CAC | CBF | CAD | H5 | 61.1° | 180.0° |
CAC | CBF | CAD | H6 | 178.9° | 60.0° |
CAC | CBF | OAG | H7 | 61.8° | 180.0° |
CAC | CBF | CAN | H8 | 130.6° | 65.0° |
CAC | CBF | CAN | H9 | 8.4° | 175.0° |
H1 | CAC | H2 | H3 | 120.0° | 120.0° |
H4 | CAD | H5 | H6 | 120.0° | 119.9° |
H11 | CAB | H12 | H13 | 120.0° | 120.0° |
H14 | CAI | CAH | H15 | 0.9° | 0.0° |
H16 | CAM | CAL | H18 | 89.5° | 180.0° |
H16 | CAM | CAL | H19 | 149.5° | 60.1° |
H17 | CAM | CAL | H18 | 29.4° | 60.0° |
H17 | CAM | CAL | H19 | 91.7° | 180.0° |
H18 | CAL | CAA | H20 | 60.5° | 180.0° |
H18 | CAL | CAA | H21 | 59.5° | 60.0° |
H18 | CAL | CAA | H22 | 179.5° | 59.9° |
H19 | CAL | CAA | H20 | 60.5° | 60.0° |
H19 | CAL | CAA | H21 | 179.5° | 179.9° |
H19 | CAL | CAA | H22 | 59.5° | 60.0° |
H20 | CAA | H21 | H22 | 120.0° | 120.0° |