3JT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NAQ | CAK | doub | 1.29Å | 1.34Å | Aromatic |
NAQ | CAL | sing | 1.31Å | 1.35Å | Aromatic |
CAK | SAS | sing | 1.71Å | 1.65Å | Aromatic |
CAL | CAX | doub | 1.35Å | 1.34Å | Aromatic |
SAS | CAX | sing | 1.76Å | 1.69Å | Aromatic |
CAX | CAW | sing | 1.48Å | 1.34Å | |
CAW | CAJ | doub | 1.40Å | 1.40Å | Aromatic |
CAW | CAI | sing | 1.40Å | 1.39Å | Aromatic |
CAJ | CAH | sing | 1.38Å | 1.39Å | Aromatic |
CAI | CAG | doub | 1.38Å | 1.40Å | Aromatic |
CAH | CAV | doub | 1.38Å | 1.40Å | Aromatic |
CAG | CAV | sing | 1.38Å | 1.41Å | Aromatic |
CAV | CAM | sing | 1.51Å | 1.42Å | |
CAM | NAR | sing | 1.46Å | 1.46Å | |
NAR | C | sing | 1.35Å | 1.36Å | |
CB | CA | sing | 1.54Å | 1.53Å | |
CB | CG | sing | 1.55Å | 1.51Å | |
C | O | doub | 1.21Å | 1.23Å | |
C | CA | sing | 1.51Å | 1.40Å | |
CA | N | sing | 1.47Å | 1.50Å | |
CG | OD1 | sing | 1.43Å | 1.44Å | |
CG | CD2 | sing | 1.55Å | 1.51Å | |
N | CD2 | sing | 1.47Å | 1.51Å | |
N | CAT | sing | 1.35Å | 1.36Å | |
OAD | CAT | doub | 1.21Å | 1.23Å | |
CAT | CAN | sing | 1.51Å | 1.56Å | |
CAC | CBB | sing | 1.53Å | 1.54Å | |
CAN | CBB | sing | 1.53Å | 1.51Å | |
CBB | CAB | sing | 1.53Å | 1.53Å | |
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 | 115.8° | 117.3° |
NAQ | CAK | SAS | 107.9° | 110.4° |
NAQ | CAK | H26 | 126.1° | 124.8° |
NAQ | CAL | CAX | 113.1° | 114.2° |
NAQ | CAL | H27 | 123.4° | 122.9° |
CAK | SAS | CAX | 94.9° | 90.3° |
SAS | CAK | H26 | 126.1° | 124.8° |
CAL | CAX | SAS | 108.3° | 107.8° |
CAL | CAX | CAW | 125.0° | 126.1° |
CAX | CAL | H27 | 123.5° | 122.9° |
SAS | CAX | CAW | 126.6° | 126.1° |
CAX | CAW | CAJ | 120.8° | 120.1° |
CAX | CAW | CAI | 120.8° | 120.2° |
CAJ | CAW | CAI | 118.4° | 119.7° |
CAW | CAJ | CAH | 121.0° | 119.8° |
CAW | CAJ | H23 | 119.5° | 120.1° |
CAW | CAI | CAG | 120.8° | 119.9° |
CAW | CAI | H25 | 119.6° | 120.1° |
CAJ | CAH | CAV | 120.9° | 120.1° |
CAJ | CAH | H22 | 119.5° | 120.0° |
CAH | CAJ | H23 | 119.5° | 120.1° |
CAI | CAG | CAV | 121.0° | 120.1° |
CAI | CAG | H24 | 119.5° | 119.9° |
CAG | CAI | H25 | 119.6° | 120.0° |
CAH | CAV | CAG | 117.9° | 120.3° |
CAH | CAV | CAM | 118.6° | 119.9° |
CAV | CAH | H22 | 119.5° | 119.9° |
CAG | CAV | CAM | 123.5° | 119.8° |
CAV | CAG | H24 | 119.5° | 120.0° |
CAV | CAM | NAR | 108.8° | 109.5° |
CAV | CAM | H20 | 109.6° | 109.4° |
CAV | CAM | H21 | 109.6° | 109.4° |
CAM | NAR | C | 121.1° | 120.0° |
CAM | NAR | H19 | 119.4° | 120.0° |
NAR | CAM | H20 | 109.6° | 109.5° |
NAR | CAM | H21 | 109.6° | 109.5° |
NAR | C | O | 124.0° | 120.0° |
NAR | C | CA | 115.9° | 120.0° |
C | NAR | H19 | 119.4° | 120.0° |
CA | CB | CG | 106.1° | 103.0° |
CB | CA | C | 109.1° | 109.9° |
CB | CA | N | 105.3° | 107.3° |
CA | CB | H16 | 110.3° | 110.8° |
CA | CB | H17 | 110.3° | 110.7° |
CB | CA | H18 | 108.2° | 109.9° |
CB | CG | OD1 | 109.7° | 111.0° |
CB | CG | CD2 | 103.5° | 101.6° |
CB | CG | H14 | 110.6° | 111.0° |
CG | CB | H16 | 110.3° | 111.0° |
CG | CB | H17 | 110.3° | 110.4° |
O | C | CA | 120.0° | 120.0° |
C | CA | N | 115.2° | 110.2° |
C | CA | H18 | 110.1° | 110.0° |
CA | N | CD2 | 107.7° | 108.7° |
CA | N | CAT | 120.3° | 125.6° |
N | CA | H18 | 108.6° | 109.6° |
OD1 | CG | CD2 | 110.5° | 111.0° |
OD1 | CG | H14 | 111.6° | 110.9° |
CG | OD1 | H15 | 109.5° | 114.0° |
CG | CD2 | N | 105.3° | 104.8° |
CG | CD2 | H12 | 110.5° | 110.3° |
CG | CD2 | H13 | 110.5° | 110.5° |
CD2 | CG | H14 | 110.6° | 111.0° |
CD2 | N | CAT | 131.8° | 125.7° |
N | CD2 | H12 | 110.5° | 110.4° |
N | CD2 | H13 | 110.5° | 110.4° |
N | CAT | OAD | 122.5° | 120.0° |
N | CAT | CAN | 118.7° | 120.0° |
OAD | CAT | CAN | 118.7° | 120.0° |
CAT | CAN | CBB | 110.5° | 109.5° |
CAT | CAN | H10 | 109.2° | 109.5° |
CAT | CAN | H11 | 109.2° | 109.4° |
CAC | CBB | CAN | 113.0° | 109.5° |
CAC | CBB | CAB | 109.1° | 109.5° |
CAC | CBB | CAA | 109.7° | 109.4° |
CBB | CAC | H7 | 109.5° | 109.4° |
CBB | CAC | H8 | 109.5° | 109.5° |
CBB | CAC | H9 | 109.5° | 109.4° |
CAN | CBB | CAB | 110.1° | 109.5° |
CAN | CBB | CAA | 106.3° | 109.5° |
CBB | CAN | H10 | 109.2° | 109.5° |
CBB | CAN | H11 | 109.2° | 109.5° |
CAB | CBB | CAA | 108.4° | 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 | 109.4° | 109.4° |
CBB | CAA | H3 | 109.5° | 109.5° |
H1 | CAA | H2 | 109.5° | 109.5° |
H1 | CAA | H3 | 109.4° | 109.4° |
H2 | CAA | H3 | 109.5° | 109.5° |
H4 | CAB | H5 | 109.4° | 109.5° |
H4 | CAB | H6 | 109.5° | 109.5° |
H5 | CAB | H6 | 109.5° | 109.4° |
H7 | CAC | H8 | 109.5° | 109.5° |
H7 | CAC | H9 | 109.4° | 109.5° |
H8 | CAC | H9 | 109.4° | 109.5° |
H10 | CAN | H11 | 109.4° | 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 | SAS | H26 | 180.0° | 180.0° |
CAK | NAQ | CAL | CAX | 0.2° | 0.6° |
NAQ | CAK | SAS | CAX | 0.1° | 0.0° |
CAK | NAQ | CAL | H27 | 179.8° | 180.0° |
CAL | NAQ | CAK | SAS | 0.2° | 0.3° |
NAQ | CAL | CAX | H27 | 180.0° | 179.4° |
NAQ | CAL | CAX | SAS | 0.1° | 0.5° |
NAQ | CAL | CAX | CAW | 179.4° | 179.8° |
CAL | NAQ | CAK | H26 | 179.8° | 179.7° |
CAK | SAS | CAX | CAL | 0.0° | 0.3° |
CAK | SAS | CAX | CAW | 179.5° | 180.0° |
CAL | CAX | SAS | CAW | 179.5° | 179.7° |
CAL | CAX | CAW | CAJ | 36.8° | 179.7° |
CAL | CAX | CAW | CAI | 143.6° | 0.1° |
SAS | CAX | CAW | CAJ | 142.6° | 0.0° |
SAS | CAX | CAW | CAI | 37.1° | 179.7° |
CAX | SAS | CAK | H26 | 179.9° | 180.0° |
SAS | CAX | CAL | H27 | 179.9° | 180.0° |
CAX | CAW | CAJ | CAI | 179.6° | 179.7° |
CAX | CAW | CAJ | CAH | 179.4° | 180.0° |
CAX | CAW | CAI | CAG | 179.7° | 180.0° |
CAX | CAW | CAJ | H23 | 0.6° | 0.0° |
CAX | CAW | CAI | H25 | 0.3° | 0.0° |
CAW | CAX | CAL | H27 | 0.6° | 0.4° |
CAW | CAJ | CAH | H23 | 180.0° | 179.9° |
CAJ | CAW | CAI | CAG | 0.7° | 0.3° |
CAW | CAJ | CAH | CAV | 0.7° | 0.0° |
CAW | CAJ | CAH | H22 | 179.3° | 180.0° |
CAJ | CAW | CAI | H25 | 179.3° | 179.7° |
CAI | CAW | CAJ | CAH | 0.9° | 0.3° |
CAW | CAI | CAG | H25 | 180.0° | 180.0° |
CAW | CAI | CAG | CAV | 0.2° | 0.0° |
CAI | CAW | CAJ | H23 | 179.1° | 179.8° |
CAW | CAI | CAG | H24 | 179.7° | 179.9° |
CAJ | CAH | CAV | H22 | 180.0° | 179.9° |
CAJ | CAH | CAV | CAG | 0.2° | 0.3° |
CAJ | CAH | CAV | CAM | 178.8° | 180.0° |
CAI | CAG | CAV | CAH | 0.0° | 0.3° |
CAI | CAG | CAV | H24 | 180.0° | 179.9° |
CAI | CAG | CAV | CAM | 179.0° | 180.0° |
CAH | CAV | CAG | CAM | 179.0° | 179.7° |
CAH | CAV | CAM | NAR | 167.4° | 90.0° |
CAH | CAV | CAM | H20 | 72.7° | 30.0° |
CAH | CAV | CAM | H21 | 47.5° | 150.0° |
CAV | CAH | CAJ | H23 | 179.3° | 179.9° |
CAH | CAV | CAG | H24 | 180.0° | 179.8° |
CAG | CAV | CAM | NAR | 11.7° | 90.3° |
CAG | CAV | CAM | H20 | 108.2° | 149.7° |
CAG | CAV | CAM | H21 | 131.5° | 29.7° |
CAG | CAV | CAH | H22 | 179.8° | 179.8° |
CAV | CAG | CAI | H25 | 179.8° | 180.0° |
CAV | CAM | NAR | H20 | 119.9° | 119.9° |
CAV | CAM | NAR | H21 | 119.9° | 120.0° |
CAV | CAM | NAR | C | 89.7° | 180.0° |
CAV | CAM | NAR | H19 | 90.3° | 0.1° |
CAV | CAM | H20 | H21 | 120.3° | 120.0° |
CAM | CAV | CAH | H22 | 1.2° | 0.1° |
CAM | CAV | CAG | H24 | 1.0° | 0.1° |
CAM | NAR | C | H19 | 180.0° | 179.9° |
CAM | NAR | C | O | 0.7° | 0.1° |
CAM | NAR | C | CA | 176.9° | 180.0° |
NAR | CAM | H20 | H21 | 120.3° | 120.1° |
NAR | C | CA | CB | 96.7° | 61.4° |
NAR | C | O | CA | 177.5° | 179.9° |
NAR | C | CA | N | 145.1° | 179.4° |
NAR | C | CA | H18 | 21.9° | 59.7° |
C | NAR | CAM | H20 | 150.4° | 60.1° |
C | NAR | CAM | H21 | 30.2° | 60.0° |
CA | CB | CG | H16 | 119.5° | 118.5° |
CA | CB | CG | H17 | 119.5° | 118.2° |
CB | CA | C | O | 81.0° | 118.6° |
CB | CA | C | N | 118.2° | 118.0° |
CB | CA | C | H18 | 118.6° | 121.0° |
CB | CA | N | H18 | 115.7° | 119.3° |
CA | CB | CG | OD1 | 84.6° | 82.8° |
CA | CB | CG | CD2 | 33.4° | 35.3° |
CB | CA | N | CD2 | 0.7° | 1.4° |
CB | CA | N | CAT | 175.0° | 178.9° |
CA | CB | CG | H14 | 151.8° | 153.4° |
CA | CB | H16 | H17 | 121.5° | 123.3° |
CG | CB | CA | C | 144.6° | 141.6° |
CG | CB | CA | N | 20.4° | 21.8° |
CB | CG | OD1 | CD2 | 113.5° | 112.2° |
CB | CG | OD1 | H14 | 122.9° | 123.9° |
CB | CG | CD2 | H14 | 118.5° | 118.1° |
CB | CG | CD2 | N | 33.5° | 37.0° |
CB | CG | CD2 | H12 | 85.8° | 155.9° |
CB | CG | CD2 | H13 | 152.8° | 81.9° |
CB | CG | OD1 | H15 | 180.0° | 173.6° |
CG | CB | H16 | H17 | 121.6° | 123.0° |
CG | CB | CA | H18 | 95.6° | 97.3° |
O | C | CA | N | 37.2° | 0.6° |
O | C | CA | H18 | 160.4° | 120.4° |
O | C | NAR | H19 | 179.3° | 180.0° |
C | CA | N | H18 | 123.9° | 121.1° |
C | CA | N | CD2 | 119.7° | 118.2° |
C | CA | N | CAT | 64.7° | 61.5° |
C | CA | CB | H16 | 25.1° | 99.7° |
C | CA | CB | H17 | 95.9° | 23.6° |
CA | C | NAR | H19 | 3.1° | 0.1° |
CA | N | CD2 | CG | 21.3° | 24.4° |
CA | N | CD2 | CAT | 174.9° | 179.7° |
CA | N | CAT | OAD | 2.1° | 0.3° |
CA | N | CAT | CAN | 173.9° | 179.7° |
CA | N | CD2 | H12 | 98.0° | 143.2° |
CA | N | CD2 | H13 | 140.7° | 94.6° |
N | CA | CB | H16 | 99.1° | 140.5° |
N | CA | CB | H17 | 139.8° | 96.2° |
OD1 | CG | CD2 | H14 | 124.1° | 123.8° |
OD1 | CG | CD2 | N | 83.9° | 81.1° |
OD1 | CG | CD2 | H12 | 156.8° | 37.8° |
OD1 | CG | CD2 | H13 | 35.4° | 160.0° |
OD1 | CG | CB | H16 | 155.9° | 35.7° |
OD1 | CG | CB | H17 | 34.8° | 159.0° |
CG | CD2 | N | H12 | 119.3° | 118.8° |
CG | CD2 | N | H13 | 119.3° | 119.0° |
CG | CD2 | N | CAT | 153.6° | 155.9° |
CG | CD2 | H12 | H13 | 121.9° | 122.3° |
CD2 | CG | OD1 | H15 | 66.4° | 61.4° |
CD2 | CG | CB | H16 | 86.1° | 153.8° |
CD2 | CG | CB | H17 | 152.8° | 82.9° |
CD2 | N | CAT | OAD | 176.5° | 180.0° |
CD2 | N | CAT | CAN | 0.5° | 0.1° |
N | CD2 | H12 | H13 | 121.9° | 122.3° |
N | CD2 | CG | H14 | 152.0° | 155.1° |
CD2 | N | CA | H18 | 116.4° | 120.7° |
N | CAT | OAD | CAN | 176.0° | 179.9° |
N | CAT | CAN | CBB | 100.5° | 180.0° |
N | CAT | CAN | H10 | 19.6° | 60.0° |
N | CAT | CAN | H11 | 139.3° | 60.0° |
CAT | N | CD2 | H12 | 87.1° | 37.1° |
CAT | N | CD2 | H13 | 34.3° | 85.1° |
CAT | N | CA | H18 | 59.2° | 59.6° |
OAD | CAT | CAN | CBB | 83.3° | 0.1° |
OAD | CAT | CAN | H10 | 156.6° | 120.0° |
OAD | CAT | CAN | H11 | 36.9° | 120.1° |
CAT | CAN | CBB | CAC | 49.9° | 60.0° |
CAT | CAN | CBB | H10 | 120.2° | 120.0° |
CAT | CAN | CBB | H11 | 120.2° | 120.0° |
CAT | CAN | CBB | CAB | 72.4° | 60.0° |
CAT | CAN | CBB | CAA | 170.3° | 180.0° |
CAT | CAN | H10 | H11 | 119.5° | 120.0° |
CAC | CBB | CAN | CAB | 122.3° | 120.0° |
CAC | CBB | CAN | CAA | 120.4° | 120.0° |
CAC | CBB | CAB | CAA | 119.5° | 119.9° |
CAC | CBB | CAA | H1 | 180.0° | 180.0° |
CAC | CBB | CAA | H2 | 60.0° | 60.0° |
CAC | CBB | CAA | H3 | 60.0° | 60.0° |
CAC | CBB | CAB | H4 | 180.0° | 60.0° |
CAC | CBB | CAB | H5 | 60.0° | 60.1° |
CAC | CBB | CAB | H6 | 60.0° | 180.0° |
CBB | CAC | H7 | H8 | 120.0° | 120.0° |
CBB | CAC | H7 | H9 | 120.0° | 119.9° |
CBB | CAC | H8 | H9 | 120.0° | 120.0° |
CAC | CBB | CAN | H10 | 70.3° | 60.0° |
CAC | CBB | CAN | H11 | 170.1° | 180.0° |
CAN | CBB | CAB | CAA | 115.9° | 120.1° |
CAN | CBB | CAA | H1 | 57.5° | 60.0° |
CAN | CBB | CAA | H2 | 177.5° | 60.0° |
CAN | CBB | CAA | H3 | 62.4° | 180.0° |
CAN | CBB | CAB | H4 | 55.4° | 180.0° |
CAN | CBB | CAB | H5 | 64.5° | 59.9° |
CAN | CBB | CAB | H6 | 175.5° | 60.0° |
CAN | CBB | CAC | H7 | 180.0° | 180.0° |
CAN | CBB | CAC | H8 | 60.0° | 60.0° |
CAN | CBB | CAC | H9 | 60.0° | 60.0° |
CBB | CAN | H10 | H11 | 119.5° | 120.0° |
CAB | CBB | CAA | H1 | 60.9° | 60.1° |
CAB | CBB | CAA | H2 | 59.1° | 180.0° |
CAB | CBB | CAA | H3 | 179.2° | 59.9° |
CBB | CAB | H4 | H5 | 120.0° | 120.0° |
CBB | CAB | H4 | H6 | 120.0° | 120.0° |
CBB | CAB | H5 | H6 | 120.0° | 119.9° |
CAB | CBB | CAC | H7 | 57.1° | 60.0° |
CAB | CBB | CAC | H8 | 62.9° | 180.0° |
CAB | CBB | CAC | H9 | 177.1° | 60.0° |
CAB | CBB | CAN | H10 | 167.4° | 180.0° |
CAB | CBB | CAN | H11 | 47.8° | 60.0° |
CBB | CAA | H1 | H2 | 120.0° | 120.0° |
CBB | CAA | H1 | H3 | 120.0° | 120.1° |
CBB | CAA | H2 | H3 | 120.0° | 120.1° |
CAA | CBB | CAB | H4 | 60.5° | 59.9° |
CAA | CBB | CAB | H5 | 179.5° | 180.0° |
CAA | CBB | CAB | H6 | 59.5° | 60.1° |
CAA | CBB | CAC | H7 | 61.6° | 60.0° |
CAA | CBB | CAC | H8 | 178.4° | 60.0° |
CAA | CBB | CAC | H9 | 58.4° | 179.9° |
CAA | CBB | CAN | H10 | 50.1° | 60.0° |
CAA | CBB | CAN | H11 | 69.5° | 60.0° |
H1 | CAA | H2 | H3 | 120.0° | 120.0° |
H4 | CAB | H5 | H6 | 120.0° | 120.0° |
H7 | CAC | H8 | H9 | 119.9° | 120.0° |
H12 | CD2 | CG | H14 | 32.7° | 86.0° |
H13 | CD2 | CG | H14 | 88.7° | 36.1° |
H14 | CG | OD1 | H15 | 57.1° | 62.5° |
H14 | CG | CB | H16 | 32.4° | 88.1° |
H14 | CG | CB | H17 | 88.7° | 35.1° |
H16 | CB | CA | H18 | 144.9° | 21.4° |
H17 | CB | CA | H18 | 23.8° | 144.7° |
H19 | NAR | CAM | H20 | 29.6° | 120.0° |
H19 | NAR | CAM | H21 | 149.8° | 119.9° |
H22 | CAH | CAJ | H23 | 0.7° | 0.0° |
H24 | CAG | CAI | H25 | 0.2° | 0.0° |