3JG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NAQ | CAK | doub | 1.30Å | 1.34Å | Aromatic |
NAQ | CAL | sing | 1.34Å | 1.34Å | Aromatic |
CAK | OAS | sing | 1.34Å | 1.35Å | Aromatic |
CAL | CAX | doub | 1.36Å | 1.33Å | Aromatic |
OAS | CAX | sing | 1.35Å | 1.37Å | Aromatic |
CAX | CAW | sing | 1.48Å | 1.34Å | |
CAW | CAJ | doub | 1.40Å | 1.40Å | Aromatic |
CAW | CAI | sing | 1.39Å | 1.39Å | Aromatic |
CAJ | CAH | sing | 1.38Å | 1.40Å | Aromatic |
CAI | CAG | doub | 1.38Å | 1.39Å | Aromatic |
CAH | CAV | doub | 1.38Å | 1.40Å | Aromatic |
CAG | CAV | sing | 1.38Å | 1.40Å | Aromatic |
CAV | CAM | sing | 1.51Å | 1.43Å | |
CAM | NAR | sing | 1.46Å | 1.47Å | |
NAR | C | sing | 1.35Å | 1.36Å | |
CB | CA | sing | 1.54Å | 1.55Å | |
CB | CG | sing | 1.55Å | 1.52Å | |
C | O | doub | 1.21Å | 1.22Å | |
C | CA | sing | 1.51Å | 1.40Å | |
CA | N | sing | 1.47Å | 1.51Å | |
CG | OD1 | sing | 1.43Å | 1.44Å | |
CG | CD2 | sing | 1.55Å | 1.53Å | |
N | CD2 | sing | 1.47Å | 1.50Å | |
N | CAT | sing | 1.35Å | 1.37Å | |
OAD | CAT | doub | 1.21Å | 1.24Å | |
CAT | CAN | sing | 1.51Å | 1.57Å | |
CAC | CBB | sing | 1.53Å | 1.54Å | |
CAN | CBB | sing | 1.53Å | 1.51Å | |
CBB | CAB | sing | 1.53Å | 1.55Å | |
CBB | CAA | sing | 1.53Å | 1.53Å | |
CAA | H1 | sing | 1.09Å | 1.10Å | |
CAA | H2 | sing | 1.09Å | 1.10Å | |
CAA | H3 | sing | 1.09Å | 1.10Å | |
CAB | H4 | sing | 1.09Å | 1.10Å | |
CAB | H5 | sing | 1.09Å | 1.10Å | |
CAB | H6 | sing | 1.09Å | 1.10Å | |
CAC | H7 | sing | 1.09Å | 1.10Å | |
CAC | H8 | sing | 1.09Å | 1.10Å | |
CAC | H9 | sing | 1.09Å | 1.10Å | |
CAN | H10 | sing | 1.09Å | 1.10Å | |
CAN | H11 | sing | 1.09Å | 1.10Å | |
CD2 | H12 | sing | 1.09Å | 1.10Å | |
CD2 | H13 | sing | 1.09Å | 1.10Å | |
CG | H14 | sing | 1.09Å | 1.10Å | |
OD1 | H15 | sing | 0.97Å | 0.95Å | |
CB | H16 | sing | 1.09Å | 1.10Å | |
CB | H17 | sing | 1.09Å | 1.10Å | |
CA | H18 | sing | 1.09Å | 1.10Å | |
NAR | H19 | sing | 0.97Å | 1.00Å | |
CAM | H20 | sing | 1.09Å | 1.10Å | |
CAM | H21 | sing | 1.09Å | 1.10Å | |
CAH | H22 | sing | 1.08Å | 1.08Å | |
CAJ | H23 | sing | 1.08Å | 1.08Å | |
CAG | H24 | sing | 1.08Å | 1.08Å | |
CAI | H25 | sing | 1.08Å | 1.08Å | |
CAK | H26 | sing | 1.08Å | 1.08Å | |
CAL | H27 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAK | NAQ | CAL | 109.4° | 108.9° |
NAQ | CAK | OAS | 107.7° | 109.0° |
NAQ | CAK | H26 | 126.1° | 125.4° |
NAQ | CAL | CAX | 107.2° | 107.5° |
NAQ | CAL | H27 | 126.4° | 126.2° |
CAK | OAS | CAX | 106.9° | 107.7° |
OAS | CAK | H26 | 126.2° | 125.5° |
CAL | CAX | OAS | 108.8° | 106.8° |
CAL | CAX | CAW | 126.6° | 126.6° |
CAX | CAL | H27 | 126.4° | 126.2° |
OAS | CAX | CAW | 124.6° | 126.6° |
CAX | CAW | CAJ | 122.4° | 120.1° |
CAX | CAW | CAI | 118.9° | 120.2° |
CAJ | CAW | CAI | 118.8° | 119.7° |
CAW | CAJ | CAH | 120.1° | 119.9° |
CAW | CAJ | H23 | 120.0° | 120.0° |
CAW | CAI | CAG | 121.1° | 119.9° |
CAW | CAI | H25 | 119.5° | 120.1° |
CAJ | CAH | CAV | 121.4° | 120.2° |
CAJ | CAH | H22 | 119.3° | 119.9° |
CAH | CAJ | H23 | 119.9° | 120.1° |
CAI | CAG | CAV | 121.1° | 120.2° |
CAI | CAG | H24 | 119.4° | 119.9° |
CAG | CAI | H25 | 119.4° | 120.0° |
CAH | CAV | CAG | 117.5° | 120.3° |
CAH | CAV | CAM | 119.2° | 119.9° |
CAV | CAH | H22 | 119.3° | 119.9° |
CAG | CAV | CAM | 123.3° | 119.9° |
CAV | CAG | H24 | 119.5° | 119.9° |
CAV | CAM | NAR | 109.7° | 109.5° |
CAV | CAM | H20 | 109.4° | 109.5° |
CAV | CAM | H21 | 109.4° | 109.4° |
CAM | NAR | C | 122.1° | 120.0° |
CAM | NAR | H19 | 119.0° | 120.0° |
NAR | CAM | H20 | 109.4° | 109.5° |
NAR | CAM | H21 | 109.4° | 109.5° |
NAR | C | O | 123.5° | 120.0° |
NAR | C | CA | 116.9° | 120.0° |
C | NAR | H19 | 118.9° | 120.0° |
CA | CB | CG | 105.4° | 103.0° |
CB | CA | C | 109.2° | 109.9° |
CB | CA | N | 104.9° | 107.3° |
CA | CB | H16 | 110.5° | 110.7° |
CA | CB | H17 | 110.5° | 110.7° |
CB | CA | H18 | 108.5° | 109.9° |
CB | CG | OD1 | 110.8° | 111.0° |
CB | CG | CD2 | 103.0° | 101.6° |
CB | CG | H14 | 110.5° | 111.0° |
CG | CB | H16 | 110.5° | 111.0° |
CG | CB | H17 | 110.5° | 110.4° |
O | C | CA | 119.5° | 120.0° |
C | CA | N | 114.3° | 110.2° |
C | CA | H18 | 110.5° | 110.0° |
CA | N | CD2 | 108.3° | 108.7° |
CA | N | CAT | 120.9° | 125.7° |
N | CA | H18 | 109.0° | 109.6° |
OD1 | CG | CD2 | 110.3° | 111.0° |
OD1 | CG | H14 | 111.6° | 110.9° |
CG | OD1 | H15 | 109.5° | 114.0° |
CG | CD2 | N | 104.6° | 104.8° |
CG | CD2 | H12 | 110.7° | 110.4° |
CG | CD2 | H13 | 110.7° | 110.4° |
CD2 | CG | H14 | 110.3° | 111.0° |
CD2 | N | CAT | 130.7° | 125.6° |
N | CD2 | H12 | 110.6° | 110.4° |
N | CD2 | H13 | 110.7° | 110.4° |
N | CAT | OAD | 122.4° | 120.0° |
N | CAT | CAN | 118.7° | 120.0° |
OAD | CAT | CAN | 118.7° | 120.0° |
CAT | CAN | CBB | 109.2° | 109.5° |
CAT | CAN | H10 | 109.6° | 109.4° |
CAT | CAN | H11 | 109.5° | 109.4° |
CAC | CBB | CAN | 111.1° | 109.5° |
CAC | CBB | CAB | 110.3° | 109.5° |
CAC | CBB | CAA | 110.9° | 109.5° |
CBB | CAC | H7 | 109.5° | 109.4° |
CBB | CAC | H8 | 109.5° | 109.5° |
CBB | CAC | H9 | 109.5° | 109.4° |
CAN | CBB | CAB | 111.0° | 109.5° |
CAN | CBB | CAA | 106.4° | 109.4° |
CBB | CAN | H10 | 109.5° | 109.5° |
CBB | CAN | H11 | 109.5° | 109.5° |
CAB | CBB | CAA | 106.9° | 109.5° |
CBB | CAB | H4 | 109.5° | 109.5° |
CBB | CAB | H5 | 109.5° | 109.5° |
CBB | CAB | H6 | 109.5° | 109.5° |
CBB | CAA | H1 | 109.5° | 109.4° |
CBB | CAA | H2 | 109.5° | 109.5° |
CBB | CAA | H3 | 109.5° | 109.4° |
H1 | CAA | H2 | 109.5° | 109.5° |
H1 | CAA | H3 | 109.4° | 109.4° |
H2 | CAA | H3 | 109.5° | 109.5° |
H4 | CAB | H5 | 109.5° | 109.4° |
H4 | CAB | H6 | 109.5° | 109.5° |
H5 | CAB | H6 | 109.5° | 109.4° |
H7 | CAC | H8 | 109.4° | 109.5° |
H7 | CAC | H9 | 109.5° | 109.5° |
H8 | CAC | H9 | 109.5° | 109.5° |
H10 | CAN | H11 | 109.5° | 109.5° |
H12 | CD2 | H13 | 109.5° | 110.3° |
H16 | CB | H17 | 109.5° | 110.8° |
H20 | CAM | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAQ | CAK | OAS | H26 | 180.0° | 180.0° |
CAK | NAQ | CAL | CAX | 0.1° | 0.4° |
NAQ | CAK | OAS | CAX | 0.2° | 0.0° |
CAK | NAQ | CAL | H27 | 179.9° | 180.0° |
CAL | NAQ | CAK | OAS | 0.1° | 0.3° |
NAQ | CAL | CAX | H27 | 180.0° | 179.6° |
NAQ | CAL | CAX | OAS | 0.2° | 0.4° |
NAQ | CAL | CAX | CAW | 179.7° | 179.8° |
CAL | NAQ | CAK | H26 | 179.9° | 179.8° |
CAK | OAS | CAX | CAL | 0.3° | 0.2° |
CAK | OAS | CAX | CAW | 179.7° | 180.0° |
CAL | CAX | OAS | CAW | 179.5° | 179.8° |
CAL | CAX | CAW | CAJ | 38.2° | 179.7° |
CAL | CAX | CAW | CAI | 142.2° | 0.1° |
OAS | CAX | CAW | CAJ | 142.4° | 0.1° |
OAS | CAX | CAW | CAI | 37.2° | 179.7° |
CAX | OAS | CAK | H26 | 179.8° | 180.0° |
OAS | CAX | CAL | H27 | 179.8° | 180.0° |
CAX | CAW | CAJ | CAI | 179.6° | 179.7° |
CAX | CAW | CAJ | CAH | 179.9° | 180.0° |
CAX | CAW | CAI | CAG | 179.9° | 180.0° |
CAX | CAW | CAJ | H23 | 0.2° | 0.0° |
CAX | CAW | CAI | H25 | 0.1° | 0.1° |
CAW | CAX | CAL | H27 | 0.4° | 0.2° |
CAW | CAJ | CAH | H23 | 180.0° | 180.0° |
CAJ | CAW | CAI | CAG | 0.5° | 0.3° |
CAW | CAJ | CAH | CAV | 0.2° | 0.0° |
CAW | CAJ | CAH | H22 | 179.8° | 180.0° |
CAJ | CAW | CAI | H25 | 179.5° | 179.8° |
CAI | CAW | CAJ | CAH | 0.5° | 0.3° |
CAW | CAI | CAG | H25 | 180.0° | 179.9° |
CAW | CAI | CAG | CAV | 0.1° | 0.1° |
CAI | CAW | CAJ | H23 | 179.5° | 179.7° |
CAW | CAI | CAG | H24 | 179.9° | 180.0° |
CAJ | CAH | CAV | H22 | 180.0° | 180.0° |
CAJ | CAH | CAV | CAG | 0.2° | 0.3° |
CAJ | CAH | CAV | CAM | 179.1° | 180.0° |
CAI | CAG | CAV | CAH | 0.2° | 0.2° |
CAI | CAG | CAV | H24 | 180.0° | 179.9° |
CAI | CAG | CAV | CAM | 179.1° | 179.9° |
CAH | CAV | CAG | CAM | 178.9° | 179.8° |
CAH | CAV | CAM | NAR | 174.7° | 90.0° |
CAH | CAV | CAM | H20 | 65.3° | 30.0° |
CAH | CAV | CAM | H21 | 54.6° | 150.0° |
CAV | CAH | CAJ | H23 | 179.8° | 180.0° |
CAH | CAV | CAG | H24 | 179.8° | 179.7° |
CAG | CAV | CAM | NAR | 4.2° | 90.2° |
CAG | CAV | CAM | H20 | 115.9° | 149.7° |
CAG | CAV | CAM | H21 | 124.2° | 29.7° |
CAG | CAV | CAH | H22 | 179.8° | 179.7° |
CAV | CAG | CAI | H25 | 179.8° | 180.0° |
CAV | CAM | NAR | H20 | 120.1° | 120.0° |
CAV | CAM | NAR | H21 | 120.0° | 120.0° |
CAV | CAM | NAR | C | 90.7° | 180.0° |
CAV | CAM | NAR | H19 | 89.3° | 0.0° |
CAV | CAM | H20 | H21 | 119.9° | 120.0° |
CAM | CAV | CAH | H22 | 0.9° | 0.0° |
CAM | CAV | CAG | H24 | 0.9° | 0.0° |
CAM | NAR | C | H19 | 180.0° | 180.0° |
CAM | NAR | C | O | 0.1° | 0.0° |
CAM | NAR | C | CA | 177.0° | 180.0° |
NAR | CAM | H20 | H21 | 119.9° | 120.0° |
NAR | C | CA | CB | 93.1° | 61.5° |
NAR | C | O | CA | 176.8° | 180.0° |
NAR | C | CA | N | 149.8° | 179.4° |
NAR | C | CA | H18 | 26.3° | 59.6° |
C | NAR | CAM | H20 | 149.2° | 60.0° |
C | NAR | CAM | H21 | 29.3° | 60.0° |
CA | CB | CG | H16 | 119.3° | 118.5° |
CA | CB | CG | H17 | 119.4° | 118.2° |
CB | CA | C | O | 83.9° | 118.5° |
CB | CA | C | N | 117.2° | 117.9° |
CB | CA | C | H18 | 119.4° | 121.1° |
CB | CA | N | H18 | 116.1° | 119.2° |
CA | CB | CG | OD1 | 83.3° | 82.8° |
CA | CB | CG | CD2 | 34.7° | 35.3° |
CB | CA | N | CD2 | 3.3° | 1.4° |
CB | CA | N | CAT | 172.9° | 178.9° |
CA | CB | CG | H14 | 152.5° | 153.4° |
CA | CB | H16 | H17 | 121.9° | 123.2° |
CG | CB | CA | C | 142.8° | 141.6° |
CG | CB | CA | N | 19.8° | 21.9° |
CB | CG | OD1 | CD2 | 113.4° | 112.2° |
CB | CG | OD1 | H14 | 123.6° | 123.9° |
CB | CG | CD2 | H14 | 117.9° | 118.1° |
CB | CG | CD2 | N | 36.7° | 37.0° |
CB | CG | CD2 | H12 | 82.6° | 155.9° |
CB | CG | CD2 | H13 | 155.9° | 81.9° |
CB | CG | OD1 | H15 | 180.0° | 173.6° |
CG | CB | H16 | H17 | 121.9° | 123.1° |
CG | CB | CA | H18 | 96.7° | 97.2° |
O | C | CA | N | 33.2° | 0.6° |
O | C | CA | H18 | 156.7° | 120.3° |
O | C | NAR | H19 | 179.9° | 180.0° |
C | CA | N | H18 | 124.3° | 121.2° |
C | CA | N | CD2 | 116.4° | 118.1° |
C | CA | N | CAT | 67.5° | 61.6° |
C | CA | CB | H16 | 23.4° | 99.7° |
C | CA | CB | H17 | 97.8° | 23.5° |
CA | C | NAR | H19 | 3.0° | 0.0° |
CA | N | CD2 | CG | 24.8° | 24.4° |
CA | N | CD2 | CAT | 175.7° | 179.7° |
CA | N | CAT | OAD | 1.3° | 0.3° |
CA | N | CAT | CAN | 175.0° | 179.7° |
CA | N | CD2 | H12 | 94.4° | 143.2° |
CA | N | CD2 | H13 | 144.1° | 94.6° |
N | CA | CB | H16 | 99.5° | 140.6° |
N | CA | CB | H17 | 139.2° | 96.2° |
OD1 | CG | CD2 | H14 | 123.8° | 123.8° |
OD1 | CG | CD2 | N | 81.7° | 81.1° |
OD1 | CG | CD2 | H12 | 159.1° | 37.8° |
OD1 | CG | CD2 | H13 | 37.5° | 160.0° |
OD1 | CG | CB | H16 | 157.4° | 35.7° |
OD1 | CG | CB | H17 | 36.1° | 159.0° |
CG | CD2 | N | H12 | 119.2° | 118.8° |
CG | CD2 | N | H13 | 119.2° | 119.0° |
CG | CD2 | N | CAT | 150.8° | 155.9° |
CG | CD2 | H12 | H13 | 122.3° | 122.3° |
CD2 | CG | OD1 | H15 | 66.6° | 61.4° |
CD2 | CG | CB | H16 | 84.7° | 153.8° |
CD2 | CG | CB | H17 | 154.0° | 82.9° |
CD2 | N | CAT | OAD | 176.5° | 179.9° |
CD2 | N | CAT | CAN | 0.2° | 0.0° |
N | CD2 | H12 | H13 | 122.2° | 122.3° |
N | CD2 | CG | H14 | 154.5° | 155.1° |
CD2 | N | CA | H18 | 119.4° | 120.7° |
N | CAT | OAD | CAN | 176.4° | 180.0° |
N | CAT | CAN | CBB | 108.7° | 180.0° |
N | CAT | CAN | H10 | 11.3° | 60.0° |
N | CAT | CAN | H11 | 131.3° | 60.0° |
CAT | N | CD2 | H12 | 89.9° | 37.1° |
CAT | N | CD2 | H13 | 31.6° | 85.1° |
CAT | N | CA | H18 | 56.8° | 59.6° |
OAD | CAT | CAN | CBB | 74.8° | 0.0° |
OAD | CAT | CAN | H10 | 165.2° | 120.1° |
OAD | CAT | CAN | H11 | 45.2° | 120.0° |
CAT | CAN | CBB | CAC | 56.2° | 60.0° |
CAT | CAN | CBB | H10 | 120.0° | 120.0° |
CAT | CAN | CBB | H11 | 120.0° | 120.0° |
CAT | CAN | CBB | CAB | 67.0° | 60.0° |
CAT | CAN | CBB | CAA | 177.0° | 180.0° |
CAT | CAN | H10 | H11 | 120.1° | 119.9° |
CAC | CBB | CAN | CAB | 123.2° | 120.1° |
CAC | CBB | CAN | CAA | 120.8° | 119.9° |
CAC | CBB | CAB | CAA | 120.6° | 120.0° |
CAC | CBB | CAA | H1 | 180.0° | 180.0° |
CAC | CBB | CAA | H2 | 60.0° | 60.0° |
CAC | CBB | CAA | H3 | 60.0° | 60.1° |
CAC | CBB | CAB | H4 | 180.0° | 60.0° |
CAC | CBB | CAB | H5 | 60.0° | 60.0° |
CAC | CBB | CAB | H6 | 60.0° | 180.0° |
CBB | CAC | H7 | H8 | 120.0° | 120.0° |
CBB | CAC | H7 | H9 | 120.0° | 120.0° |
CBB | CAC | H8 | H9 | 120.0° | 120.0° |
CAC | CBB | CAN | H10 | 63.7° | 60.0° |
CAC | CBB | CAN | H11 | 176.2° | 180.0° |
CAN | CBB | CAB | CAA | 115.7° | 119.9° |
CAN | CBB | CAA | H1 | 59.0° | 60.0° |
CAN | CBB | CAA | H2 | 179.0° | 60.0° |
CAN | CBB | CAA | H3 | 61.0° | 179.9° |
CAN | CBB | CAB | H4 | 56.3° | 180.0° |
CAN | CBB | CAB | H5 | 63.7° | 60.0° |
CAN | CBB | CAB | H6 | 176.3° | 59.9° |
CAN | CBB | CAC | H7 | 180.0° | 179.9° |
CAN | CBB | CAC | H8 | 60.0° | 59.9° |
CAN | CBB | CAC | H9 | 60.0° | 60.0° |
CBB | CAN | H10 | H11 | 120.1° | 120.1° |
CAB | CBB | CAA | H1 | 59.7° | 59.9° |
CAB | CBB | CAA | H2 | 60.3° | 180.0° |
CAB | CBB | CAA | H3 | 179.7° | 60.0° |
CBB | CAB | H4 | H5 | 120.0° | 120.0° |
CBB | CAB | H4 | H6 | 120.0° | 120.1° |
CBB | CAB | H5 | H6 | 120.0° | 120.0° |
CAB | CBB | CAC | H7 | 56.4° | 60.0° |
CAB | CBB | CAC | H8 | 63.6° | 180.0° |
CAB | CBB | CAC | H9 | 176.4° | 60.0° |
CAB | CBB | CAN | H10 | 173.0° | 180.0° |
CAB | CBB | CAN | H11 | 53.0° | 59.9° |
CBB | CAA | H1 | H2 | 120.0° | 120.0° |
CBB | CAA | H1 | H3 | 120.0° | 119.9° |
CBB | CAA | H2 | H3 | 120.0° | 120.0° |
CAA | CBB | CAB | H4 | 59.4° | 60.1° |
CAA | CBB | CAB | H5 | 179.4° | 180.0° |
CAA | CBB | CAB | H6 | 60.6° | 60.0° |
CAA | CBB | CAC | H7 | 61.8° | 60.0° |
CAA | CBB | CAC | H8 | 178.2° | 60.0° |
CAA | CBB | CAC | H9 | 58.2° | 180.0° |
CAA | CBB | CAN | H10 | 57.1° | 60.0° |
CAA | CBB | CAN | H11 | 63.0° | 60.1° |
H1 | CAA | H2 | H3 | 120.0° | 120.0° |
H4 | CAB | H5 | H6 | 120.0° | 120.0° |
H7 | CAC | H8 | H9 | 120.0° | 120.1° |
H12 | CD2 | CG | H14 | 35.3° | 86.0° |
H13 | CD2 | CG | H14 | 86.2° | 36.2° |
H14 | CG | OD1 | H15 | 56.4° | 62.5° |
H14 | CG | CB | H16 | 33.1° | 88.1° |
H14 | CG | CB | H17 | 88.2° | 35.2° |
H16 | CB | CA | H18 | 144.0° | 21.5° |
H17 | CB | CA | H18 | 22.7° | 144.8° |
H19 | NAR | CAM | H20 | 30.8° | 120.0° |
H19 | NAR | CAM | H21 | 150.7° | 120.0° |
H22 | CAH | CAJ | H23 | 0.2° | 0.1° |
H24 | CAG | CAI | H25 | 0.1° | 0.1° |