J4L
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAW | N3 | sing | 1.46Å | 1.47Å | |
O2 | C2 | doub | 1.22Å | 1.23Å | |
C2 | N3 | sing | 1.35Å | 1.34Å | |
C2 | N1 | sing | 1.34Å | 1.36Å | |
N3 | C4 | sing | 1.39Å | 1.34Å | |
CAL | CAM | doub | 1.38Å | 1.38Å | Aromatic |
CAL | CAK | sing | 1.38Å | 1.40Å | Aromatic |
CAP | N1 | sing | 1.46Å | 1.47Å | |
CAP | CAK | sing | 1.51Å | 1.51Å | |
N1 | C6 | sing | 1.35Å | 1.33Å | |
C4 | N9 | sing | 1.33Å | 1.33Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.35Å | Aromatic |
CAM | CAH | sing | 1.38Å | 1.38Å | Aromatic |
N9 | C8 | doub | 1.32Å | 1.32Å | Aromatic |
CAK | CAJ | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.41Å | 1.34Å | |
C6 | O6 | doub | 1.22Å | 1.23Å | |
C5 | N7 | sing | 1.39Å | 1.32Å | Aromatic |
C8 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
C8 | NBD | sing | 1.38Å | 1.33Å | |
CAB | CAC | sing | 1.53Å | 1.51Å | |
CAB | CAA | sing | 1.53Å | 1.53Å | |
CAH | CL1 | sing | 1.74Å | 1.66Å | |
CAH | CAI | doub | 1.38Å | 1.39Å | Aromatic |
N7 | CBC | sing | 1.46Å | 1.46Å | |
CAD | CAC | sing | 1.53Å | 1.51Å | |
CAD | CAE | sing | 1.53Å | 1.54Å | |
CAD | OAG | sing | 1.43Å | 1.41Å | |
NBD | CAA | sing | 1.46Å | 1.48Å | |
CAF | CAA | sing | 1.53Å | 1.52Å | |
CAF | CAE | sing | 1.53Å | 1.53Å | |
CAJ | CAI | sing | 1.38Å | 1.38Å | Aromatic |
CAI | CL2 | sing | 1.74Å | 1.70Å | |
CAA | H1 | sing | 1.09Å | 1.10Å | |
CAB | H2 | sing | 1.09Å | 1.10Å | |
CAB | H3 | sing | 1.09Å | 1.10Å | |
CAC | H4 | sing | 1.09Å | 1.10Å | |
CAC | H5 | sing | 1.09Å | 1.10Å | |
CAD | H6 | sing | 1.09Å | 1.10Å | |
CAE | H7 | sing | 1.09Å | 1.10Å | |
CAE | H8 | sing | 1.09Å | 1.10Å | |
CAF | H9 | sing | 1.09Å | 1.10Å | |
CAF | H10 | sing | 1.09Å | 1.10Å | |
CAJ | H11 | sing | 1.08Å | 1.08Å | |
CAL | H12 | sing | 1.08Å | 1.08Å | |
CAM | H13 | sing | 1.08Å | 1.08Å | |
CAP | H14 | sing | 1.09Å | 1.10Å | |
CAP | H15 | sing | 1.09Å | 1.10Å | |
CAW | H16 | sing | 1.09Å | 1.10Å | |
CAW | H17 | sing | 1.09Å | 1.10Å | |
CAW | H18 | sing | 1.09Å | 1.10Å | |
CBC | H19 | sing | 1.09Å | 1.10Å | |
CBC | H20 | sing | 1.09Å | 1.10Å | |
CBC | H21 | sing | 1.09Å | 1.10Å | |
NBD | H22 | sing | 0.97Å | 1.00Å | |
OAG | H23 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAW | N3 | C2 | 120.2° | 120.0° |
CAW | N3 | C4 | 120.5° | 120.0° |
N3 | CAW | H16 | 109.5° | 109.5° |
N3 | CAW | H17 | 109.5° | 109.5° |
N3 | CAW | H18 | 109.5° | 109.5° |
O2 | C2 | N3 | 118.5° | 119.2° |
O2 | C2 | N1 | 121.4° | 119.2° |
N3 | C2 | N1 | 120.1° | 121.7° |
C2 | N3 | C4 | 119.3° | 120.0° |
C2 | N1 | CAP | 122.6° | 119.5° |
C2 | N1 | C6 | 120.8° | 121.0° |
N3 | C4 | N9 | 130.1° | 133.7° |
N3 | C4 | C5 | 120.4° | 118.8° |
CAM | CAL | CAK | 120.1° | 120.1° |
CAL | CAM | CAH | 117.9° | 120.0° |
CAM | CAL | H12 | 120.0° | 119.9° |
CAL | CAM | H13 | 121.1° | 120.0° |
CAL | CAK | CAP | 118.9° | 120.0° |
CAL | CAK | CAJ | 122.1° | 120.0° |
CAK | CAL | H12 | 119.9° | 120.0° |
N1 | CAP | CAK | 114.4° | 109.5° |
CAP | N1 | C6 | 116.5° | 119.5° |
N1 | CAP | H14 | 108.2° | 109.5° |
N1 | CAP | H15 | 108.2° | 109.5° |
CAP | CAK | CAJ | 119.0° | 120.0° |
CAK | CAP | H14 | 108.2° | 109.5° |
CAK | CAP | H15 | 108.2° | 109.5° |
N1 | C6 | C5 | 119.0° | 119.3° |
N1 | C6 | O6 | 117.1° | 120.3° |
N9 | C4 | C5 | 109.4° | 107.5° |
C4 | N9 | C8 | 105.5° | 110.0° |
C4 | C5 | C6 | 120.3° | 119.2° |
C4 | C5 | N7 | 106.9° | 106.4° |
CAM | CAH | CL1 | 120.3° | 120.1° |
CAM | CAH | CAI | 121.7° | 119.9° |
CAH | CAM | H13 | 121.1° | 120.0° |
N9 | C8 | N7 | 110.9° | 109.4° |
N9 | C8 | NBD | 127.9° | 125.3° |
CAK | CAJ | CAI | 117.4° | 120.0° |
CAK | CAJ | H11 | 121.3° | 120.0° |
C5 | C6 | O6 | 123.8° | 120.4° |
C6 | C5 | N7 | 132.7° | 134.4° |
C5 | N7 | C8 | 107.2° | 106.7° |
C5 | N7 | CBC | 129.0° | 126.6° |
N7 | C8 | NBD | 121.0° | 125.3° |
C8 | N7 | CBC | 123.8° | 126.7° |
C8 | NBD | CAA | 131.6° | 120.0° |
C8 | NBD | H22 | 103.7° | 120.0° |
CAC | CAB | CAA | 107.6° | 109.5° |
CAB | CAC | CAD | 108.3° | 109.5° |
CAC | CAB | H2 | 110.0° | 109.5° |
CAC | CAB | H3 | 109.9° | 109.6° |
CAB | CAC | H4 | 109.7° | 109.4° |
CAB | CAC | H5 | 109.8° | 109.4° |
CAB | CAA | NBD | 108.7° | 109.5° |
CAB | CAA | CAF | 110.3° | 109.4° |
CAB | CAA | H1 | 106.7° | 109.4° |
CAA | CAB | H2 | 109.9° | 109.4° |
CAA | CAB | H3 | 109.9° | 109.4° |
CL1 | CAH | CAI | 118.0° | 120.0° |
CAH | CAI | CAJ | 120.9° | 120.0° |
CAH | CAI | CL2 | 118.9° | 120.0° |
N7 | CBC | H19 | 109.5° | 109.4° |
N7 | CBC | H20 | 109.5° | 109.5° |
N7 | CBC | H21 | 109.5° | 109.5° |
CAC | CAD | CAE | 111.7° | 109.5° |
CAC | CAD | OAG | 107.1° | 109.5° |
CAD | CAC | H4 | 109.8° | 109.5° |
CAD | CAC | H5 | 109.8° | 109.5° |
CAC | CAD | H6 | 109.2° | 109.5° |
CAE | CAD | OAG | 109.4° | 109.5° |
CAD | CAE | CAF | 110.7° | 109.5° |
CAE | CAD | H6 | 108.9° | 109.4° |
CAD | CAE | H7 | 109.2° | 109.5° |
CAD | CAE | H8 | 109.2° | 109.4° |
OAG | CAD | H6 | 110.6° | 109.5° |
CAD | OAG | H23 | 109.5° | 114.0° |
NBD | CAA | CAF | 116.6° | 109.5° |
NBD | CAA | H1 | 107.3° | 109.5° |
CAA | NBD | H22 | 103.7° | 120.0° |
CAA | CAF | CAE | 107.9° | 109.5° |
CAF | CAA | H1 | 106.7° | 109.5° |
CAA | CAF | H9 | 109.9° | 109.4° |
CAA | CAF | H10 | 109.8° | 109.5° |
CAF | CAE | H7 | 109.2° | 109.5° |
CAF | CAE | H8 | 109.1° | 109.4° |
CAE | CAF | H9 | 109.8° | 109.5° |
CAE | CAF | H10 | 109.9° | 109.5° |
CAJ | CAI | CL2 | 120.2° | 120.0° |
CAI | CAJ | H11 | 121.3° | 120.1° |
H2 | CAB | H3 | 109.4° | 109.5° |
H4 | CAC | H5 | 109.5° | 109.5° |
H7 | CAE | H8 | 109.5° | 109.5° |
H9 | CAF | H10 | 109.5° | 109.5° |
H14 | CAP | H15 | 109.5° | 109.4° |
H16 | CAW | H17 | 109.5° | 109.5° |
H16 | CAW | H18 | 109.4° | 109.4° |
H17 | CAW | H18 | 109.4° | 109.4° |
H19 | CBC | H20 | 109.5° | 109.5° |
H19 | CBC | H21 | 109.4° | 109.5° |
H20 | CBC | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAW | N3 | C2 | O2 | 0.9° | 0.2° |
CAW | N3 | C2 | C4 | 179.4° | 180.0° |
CAW | N3 | C2 | N1 | 178.4° | 180.0° |
CAW | N3 | C4 | N9 | 1.6° | 0.0° |
CAW | N3 | C4 | C5 | 179.3° | 180.0° |
N3 | CAW | H16 | H17 | 120.0° | 120.1° |
N3 | CAW | H16 | H18 | 120.0° | 120.0° |
N3 | CAW | H17 | H18 | 120.0° | 120.0° |
O2 | C2 | N3 | N1 | 179.3° | 179.8° |
O2 | C2 | N3 | C4 | 179.7° | 179.7° |
O2 | C2 | N1 | CAP | 1.9° | 0.2° |
O2 | C2 | N1 | C6 | 179.0° | 179.7° |
N3 | C2 | N1 | CAP | 178.8° | 179.9° |
N3 | C2 | N1 | C6 | 1.7° | 0.1° |
C2 | N3 | C4 | N9 | 179.0° | 179.9° |
C2 | N3 | C4 | C5 | 0.1° | 0.1° |
C2 | N3 | CAW | H16 | 180.0° | 0.0° |
C2 | N3 | CAW | H17 | 60.0° | 120.0° |
C2 | N3 | CAW | H18 | 60.0° | 120.0° |
N1 | C2 | N3 | C4 | 1.0° | 0.1° |
C2 | N1 | CAP | C6 | 177.2° | 180.0° |
C2 | N1 | CAP | CAK | 70.1° | 90.0° |
C2 | N1 | C6 | C5 | 1.4° | 0.0° |
C2 | N1 | C6 | O6 | 178.4° | 180.0° |
C2 | N1 | CAP | H14 | 169.2° | 30.0° |
C2 | N1 | CAP | H15 | 50.6° | 150.0° |
N3 | C4 | N9 | C5 | 179.2° | 180.0° |
N3 | C4 | N9 | C8 | 180.0° | 180.0° |
N3 | C4 | C5 | C6 | 0.2° | 0.0° |
N3 | C4 | C5 | N7 | 178.8° | 180.0° |
C4 | N3 | CAW | H16 | 0.6° | 180.0° |
C4 | N3 | CAW | H17 | 119.4° | 60.0° |
C4 | N3 | CAW | H18 | 120.6° | 60.0° |
CAM | CAL | CAK | H12 | 180.0° | 179.4° |
CAM | CAL | CAK | CAP | 179.2° | 179.7° |
CAL | CAM | CAH | H13 | 180.0° | 179.4° |
CAM | CAL | CAK | CAJ | 0.2° | 0.3° |
CAL | CAM | CAH | CL1 | 179.8° | 179.7° |
CAL | CAM | CAH | CAI | 0.2° | 0.6° |
CAL | CAK | CAP | N1 | 123.4° | 90.0° |
CAL | CAK | CAP | CAJ | 179.0° | 180.0° |
CAK | CAL | CAM | CAH | 0.2° | 0.6° |
CAL | CAK | CAJ | CAI | 0.2° | 0.0° |
CAL | CAK | CAJ | H11 | 179.7° | 180.0° |
CAK | CAL | CAM | H13 | 179.8° | 180.0° |
CAL | CAK | CAP | H14 | 115.9° | 30.0° |
CAL | CAK | CAP | H15 | 2.7° | 149.9° |
N1 | CAP | CAK | H14 | 120.7° | 120.0° |
N1 | CAP | CAK | H15 | 120.7° | 120.0° |
N1 | CAP | CAK | CAJ | 57.6° | 90.0° |
CAP | N1 | C6 | C5 | 178.7° | 180.0° |
CAP | N1 | C6 | O6 | 1.1° | 0.0° |
N1 | CAP | H14 | H15 | 117.7° | 120.0° |
CAK | CAP | N1 | C6 | 112.7° | 90.0° |
CAP | CAK | CAJ | CAI | 179.2° | 180.0° |
CAP | CAK | CAJ | H11 | 0.8° | 0.0° |
CAP | CAK | CAL | H12 | 0.8° | 0.3° |
CAK | CAP | H14 | H15 | 117.7° | 120.0° |
N1 | C6 | C5 | C4 | 0.4° | 0.0° |
N1 | C6 | C5 | O6 | 179.8° | 180.0° |
N1 | C6 | C5 | N7 | 179.1° | 180.0° |
C6 | N1 | CAP | H14 | 8.1° | 150.0° |
C6 | N1 | CAP | H15 | 126.6° | 30.0° |
N9 | C4 | C5 | C6 | 179.5° | 180.0° |
N9 | C4 | C5 | N7 | 0.5° | 0.0° |
C4 | N9 | C8 | N7 | 1.9° | 0.0° |
C4 | N9 | C8 | NBD | 177.9° | 180.0° |
C5 | C4 | N9 | C8 | 0.8° | 0.0° |
C4 | C5 | C6 | N7 | 178.7° | 180.0° |
C4 | C5 | C6 | O6 | 179.3° | 180.0° |
C4 | C5 | N7 | C8 | 1.6° | 0.0° |
C4 | C5 | N7 | CBC | 179.5° | 180.0° |
CAM | CAH | CL1 | CAI | 179.6° | 179.7° |
CAM | CAH | CAI | CAJ | 0.2° | 0.4° |
CAM | CAH | CAI | CL2 | 179.9° | 179.7° |
CAH | CAM | CAL | H12 | 179.8° | 180.0° |
N9 | C8 | N7 | C5 | 2.3° | 0.0° |
N9 | C8 | N7 | NBD | 176.4° | 180.0° |
N9 | C8 | N7 | CBC | 178.8° | 180.0° |
N9 | C8 | NBD | CAA | 35.4° | 0.0° |
N9 | C8 | NBD | H22 | 87.4° | 179.9° |
CAK | CAJ | CAI | CAH | 0.2° | 0.1° |
CAK | CAJ | CAI | H11 | 180.0° | 180.0° |
CAK | CAJ | CAI | CL2 | 179.9° | 180.0° |
CAJ | CAK | CAL | H12 | 179.8° | 179.7° |
CAJ | CAK | CAP | H14 | 63.2° | 150.0° |
CAJ | CAK | CAP | H15 | 178.3° | 30.0° |
C6 | C5 | N7 | C8 | 179.6° | 180.0° |
C6 | C5 | N7 | CBC | 0.7° | 0.0° |
O6 | C6 | C5 | N7 | 0.6° | 0.0° |
C5 | N7 | C8 | CBC | 178.9° | 180.0° |
C5 | N7 | C8 | NBD | 178.6° | 180.0° |
C5 | N7 | CBC | H19 | 180.0° | 90.0° |
C5 | N7 | CBC | H20 | 60.0° | 30.0° |
C5 | N7 | CBC | H21 | 60.0° | 150.0° |
N7 | C8 | NBD | CAA | 148.9° | 180.0° |
C8 | N7 | CBC | H19 | 1.3° | 90.1° |
C8 | N7 | CBC | H20 | 121.3° | 150.0° |
C8 | N7 | CBC | H21 | 118.7° | 29.9° |
N7 | C8 | NBD | H22 | 88.3° | 0.0° |
C8 | NBD | CAA | CAB | 125.6° | 155.0° |
NBD | C8 | N7 | CBC | 2.5° | 0.0° |
C8 | NBD | CAA | H22 | 122.8° | 179.9° |
C8 | NBD | CAA | CAF | 0.3° | 85.0° |
C8 | NBD | CAA | H1 | 119.3° | 35.0° |
CAC | CAB | CAA | H2 | 119.7° | 120.0° |
CAC | CAB | CAA | H3 | 119.7° | 120.0° |
CAB | CAC | CAD | H4 | 119.8° | 119.9° |
CAB | CAC | CAD | H5 | 119.8° | 120.0° |
CAB | CAC | CAD | CAE | 59.4° | 60.0° |
CAB | CAC | CAD | OAG | 179.2° | 180.0° |
CAC | CAB | CAA | NBD | 165.4° | 180.0° |
CAC | CAB | CAA | CAF | 65.6° | 60.0° |
CAC | CAB | CAA | H1 | 50.0° | 60.0° |
CAC | CAB | H2 | H3 | 120.8° | 120.1° |
CAB | CAC | H4 | H5 | 120.5° | 119.9° |
CAB | CAC | CAD | H6 | 61.0° | 59.9° |
CAA | CAB | CAC | CAD | 63.1° | 60.0° |
CAB | CAA | NBD | CAF | 125.4° | 120.0° |
CAB | CAA | NBD | H1 | 115.0° | 120.0° |
CAB | CAA | CAF | H1 | 115.6° | 119.9° |
CAB | CAA | CAF | CAE | 60.7° | 60.0° |
CAA | CAB | H2 | H3 | 120.8° | 119.9° |
CAA | CAB | CAC | H4 | 177.1° | 180.0° |
CAA | CAB | CAC | H5 | 56.7° | 60.0° |
CAB | CAA | CAF | H9 | 179.6° | 180.0° |
CAB | CAA | CAF | H10 | 59.1° | 60.0° |
CAB | CAA | NBD | H22 | 2.8° | 25.1° |
CL1 | CAH | CAI | CAJ | 179.8° | 180.0° |
CL1 | CAH | CAI | CL2 | 0.4° | 0.1° |
CL1 | CAH | CAM | H13 | 0.2° | 0.4° |
CAH | CAI | CAJ | CL2 | 179.7° | 179.9° |
CAH | CAI | CAJ | H11 | 179.8° | 179.9° |
CAI | CAH | CAM | H13 | 179.8° | 180.0° |
N7 | CBC | H19 | H20 | 120.0° | 120.0° |
N7 | CBC | H19 | H21 | 120.0° | 120.0° |
N7 | CBC | H20 | H21 | 120.0° | 120.0° |
CAC | CAD | CAE | OAG | 118.4° | 120.0° |
CAC | CAD | CAE | H6 | 120.7° | 120.0° |
CAC | CAD | OAG | H6 | 118.9° | 120.0° |
CAC | CAD | CAE | CAF | 55.8° | 60.0° |
CAD | CAC | CAB | H2 | 177.2° | 60.0° |
CAD | CAC | CAB | H3 | 56.6° | 180.0° |
CAD | CAC | H4 | H5 | 120.6° | 120.1° |
CAC | CAD | CAE | H7 | 176.0° | 179.9° |
CAC | CAD | CAE | H8 | 64.4° | 60.0° |
CAC | CAD | OAG | H23 | 180.0° | 179.9° |
CAE | CAD | OAG | H6 | 119.9° | 119.9° |
CAD | CAE | CAF | CAA | 54.8° | 60.0° |
CAD | CAE | CAF | H7 | 120.2° | 120.1° |
CAD | CAE | CAF | H8 | 120.2° | 120.0° |
CAE | CAD | CAC | H4 | 179.2° | 180.0° |
CAE | CAD | CAC | H5 | 60.4° | 60.0° |
CAD | CAE | H7 | H8 | 119.5° | 120.0° |
CAD | CAE | CAF | H9 | 174.6° | 180.0° |
CAD | CAE | CAF | H10 | 65.0° | 60.0° |
CAE | CAD | OAG | H23 | 58.8° | 59.9° |
OAG | CAD | CAE | CAF | 174.1° | 180.0° |
OAG | CAD | CAC | H4 | 61.0° | 60.0° |
OAG | CAD | CAC | H5 | 59.3° | 60.0° |
OAG | CAD | CAE | H7 | 65.7° | 59.9° |
OAG | CAD | CAE | H8 | 54.0° | 60.1° |
NBD | CAA | CAF | H1 | 119.9° | 120.1° |
NBD | CAA | CAF | CAE | 174.8° | 180.0° |
NBD | CAA | CAB | H2 | 45.6° | 60.0° |
NBD | CAA | CAB | H3 | 74.9° | 60.0° |
NBD | CAA | CAF | H9 | 55.0° | 60.0° |
NBD | CAA | CAF | H10 | 65.5° | 60.0° |
CAA | CAF | CAE | H9 | 119.8° | 120.0° |
CAA | CAF | CAE | H10 | 119.8° | 120.0° |
CAF | CAA | CAB | H2 | 174.6° | 60.0° |
CAF | CAA | CAB | H3 | 54.1° | 180.0° |
CAA | CAF | CAE | H7 | 175.0° | 180.0° |
CAA | CAF | CAE | H8 | 65.4° | 60.0° |
CAA | CAF | H9 | H10 | 120.7° | 120.0° |
CAF | CAA | NBD | H22 | 122.6° | 94.9° |
CAE | CAF | CAA | H1 | 54.9° | 60.0° |
CAF | CAE | CAD | H6 | 64.9° | 60.0° |
CAF | CAE | H7 | H8 | 119.4° | 120.0° |
CAE | CAF | H9 | H10 | 120.7° | 120.0° |
CL2 | CAI | CAJ | H11 | 0.0° | 0.0° |
H1 | CAA | CAB | H2 | 69.8° | 180.0° |
H1 | CAA | CAB | H3 | 169.7° | 60.1° |
H1 | CAA | CAF | H9 | 64.8° | 60.1° |
H1 | CAA | CAF | H10 | 174.7° | 180.0° |
H1 | CAA | NBD | H22 | 117.9° | 145.0° |
H2 | CAB | CAC | H4 | 57.4° | 60.1° |
H2 | CAB | CAC | H5 | 63.0° | 180.0° |
H3 | CAB | CAC | H4 | 63.2° | 60.0° |
H3 | CAB | CAC | H5 | 176.5° | 60.0° |
H4 | CAC | CAD | H6 | 58.7° | 60.0° |
H5 | CAC | CAD | H6 | 179.1° | 179.9° |
H6 | CAD | CAE | H7 | 55.3° | 60.1° |
H6 | CAD | CAE | H8 | 174.9° | 180.0° |
H6 | CAD | OAG | H23 | 61.1° | 60.0° |
H7 | CAE | CAF | H9 | 65.3° | 60.0° |
H7 | CAE | CAF | H10 | 55.2° | 60.0° |
H8 | CAE | CAF | H9 | 54.4° | 60.0° |
H8 | CAE | CAF | H10 | 174.8° | 180.0° |
H12 | CAL | CAM | H13 | 0.2° | 0.6° |
H16 | CAW | H17 | H18 | 120.0° | 119.9° |
H19 | CBC | H20 | H21 | 119.9° | 120.0° |