GUW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | N1 | doub | 1.32Å | 1.39Å | Aromatic |
C2 | N3 | sing | 1.32Å | 1.39Å | Aromatic |
N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
CAR | OAJ | sing | 1.43Å | 1.44Å | |
N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
C6 | OAJ | sing | 1.35Å | 1.37Å | |
C6 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.37Å | Aromatic |
C4 | NAG | sing | 1.37Å | 1.33Å | Aromatic |
C5 | CAI | sing | 1.47Å | 1.37Å | Aromatic |
CAP | CAO | doub | 1.38Å | 1.40Å | Aromatic |
CAP | CAK | sing | 1.40Å | 1.39Å | Aromatic |
NAG | CAH | sing | 1.37Å | 1.35Å | Aromatic |
CAI | CAH | doub | 1.36Å | 1.34Å | Aromatic |
CAI | CAK | sing | 1.48Å | 1.39Å | |
CAO | CAN | sing | 1.38Å | 1.40Å | Aromatic |
CAK | CAL | doub | 1.39Å | 1.42Å | Aromatic |
CAN | CAM | doub | 1.39Å | 1.40Å | Aromatic |
CAL | CAM | sing | 1.39Å | 1.41Å | Aromatic |
CAM | NAQ | sing | 1.40Å | 1.37Å | |
NAQ | CAS | sing | 1.35Å | 1.38Å | |
OAU | CAS | doub | 1.22Å | 1.23Å | |
CAS | CAT | sing | 1.47Å | 1.56Å | |
CAT | CAV | doub | 1.33Å | 1.55Å | |
CAH | H1 | sing | 1.08Å | 1.08Å | |
CAL | H2 | sing | 1.08Å | 1.08Å | |
CAN | H3 | sing | 1.08Å | 1.08Å | |
CAO | H4 | sing | 1.08Å | 1.08Å | |
CAP | H5 | sing | 1.08Å | 1.08Å | |
CAR | H6 | sing | 1.09Å | 1.10Å | |
CAR | H7 | sing | 1.09Å | 1.10Å | |
CAR | H8 | sing | 1.09Å | 1.10Å | |
CAT | H9 | sing | 1.08Å | 1.08Å | |
CAV | H11 | sing | 1.08Å | 1.08Å | |
CAV | H12 | sing | 1.08Å | 1.08Å | |
NAG | H14 | sing | 0.97Å | 1.00Å | |
NAQ | H15 | sing | 0.97Å | 1.00Å | |
C2 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C2 | N3 | 118.0° | 122.7° |
C2 | N1 | C6 | 120.3° | 121.0° |
N1 | C2 | H16 | 121.0° | 118.7° |
C2 | N3 | C4 | 119.4° | 120.6° |
N3 | C2 | H16 | 121.0° | 118.6° |
N1 | C6 | OAJ | 118.9° | 120.8° |
N1 | C6 | C5 | 122.3° | 118.4° |
CAR | OAJ | C6 | 111.7° | 117.0° |
OAJ | CAR | H6 | 109.5° | 109.4° |
OAJ | CAR | H7 | 109.5° | 109.5° |
OAJ | CAR | H8 | 109.5° | 109.4° |
N3 | C4 | C5 | 122.6° | 118.5° |
N3 | C4 | NAG | 128.5° | 134.2° |
OAJ | C6 | C5 | 118.8° | 120.8° |
C6 | C5 | C4 | 117.3° | 118.8° |
C6 | C5 | CAI | 135.5° | 135.1° |
C5 | C4 | NAG | 108.8° | 107.3° |
C4 | C5 | CAI | 107.2° | 106.2° |
C4 | NAG | CAH | 107.7° | 110.4° |
C4 | NAG | H14 | 126.1° | 124.8° |
C5 | CAI | CAH | 106.9° | 106.5° |
C5 | CAI | CAK | 130.8° | 126.8° |
CAO | CAP | CAK | 121.7° | 120.0° |
CAP | CAO | CAN | 121.1° | 120.2° |
CAP | CAO | H4 | 119.5° | 119.9° |
CAO | CAP | H5 | 119.2° | 120.0° |
CAP | CAK | CAI | 123.5° | 120.1° |
CAP | CAK | CAL | 115.6° | 119.8° |
CAK | CAP | H5 | 119.1° | 120.0° |
NAG | CAH | CAI | 109.4° | 109.6° |
NAG | CAH | H1 | 125.3° | 125.2° |
CAH | NAG | H14 | 126.2° | 124.8° |
CAH | CAI | CAK | 122.4° | 126.8° |
CAI | CAH | H1 | 125.3° | 125.1° |
CAI | CAK | CAL | 120.9° | 120.1° |
CAO | CAN | CAM | 120.1° | 120.2° |
CAO | CAN | H3 | 120.0° | 119.9° |
CAN | CAO | H4 | 119.5° | 119.9° |
CAK | CAL | CAM | 124.4° | 119.8° |
CAK | CAL | H2 | 117.8° | 120.1° |
CAN | CAM | CAL | 117.2° | 120.0° |
CAN | CAM | NAQ | 120.1° | 120.0° |
CAM | CAN | H3 | 120.0° | 119.9° |
CAL | CAM | NAQ | 122.6° | 120.0° |
CAM | CAL | H2 | 117.8° | 120.1° |
CAM | NAQ | CAS | 122.8° | 120.0° |
CAM | NAQ | H15 | 118.6° | 120.0° |
NAQ | CAS | OAU | 125.4° | 120.0° |
NAQ | CAS | CAT | 116.5° | 120.0° |
CAS | NAQ | H15 | 118.6° | 120.0° |
OAU | CAS | CAT | 118.1° | 120.0° |
CAS | CAT | CAV | 109.7° | 120.0° |
CAS | CAT | H9 | 125.2° | 120.0° |
CAV | CAT | H9 | 125.2° | 120.0° |
CAT | CAV | H11 | 120.0° | 120.0° |
CAT | CAV | H12 | 120.0° | 120.0° |
H6 | CAR | H7 | 109.4° | 109.5° |
H6 | CAR | H8 | 109.4° | 109.5° |
H7 | CAR | H8 | 109.5° | 109.5° |
H11 | CAV | H12 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | N3 | H16 | 180.0° | 179.7° |
N1 | C2 | N3 | C4 | 2.4° | 0.5° |
C2 | N1 | C6 | OAJ | 179.5° | 180.0° |
C2 | N1 | C6 | C5 | 0.9° | 0.0° |
N3 | C2 | N1 | C6 | 1.6° | 0.3° |
C2 | N3 | C4 | C5 | 2.5° | 0.5° |
C2 | N3 | C4 | NAG | 178.6° | 179.9° |
N1 | C6 | OAJ | CAR | 5.9° | 0.0° |
N1 | C6 | OAJ | C5 | 179.6° | 180.0° |
N1 | C6 | C5 | C4 | 0.9° | 0.0° |
N1 | C6 | C5 | CAI | 178.7° | 180.0° |
C6 | N1 | C2 | H16 | 178.4° | 180.0° |
CAR | OAJ | C6 | C5 | 174.5° | 180.0° |
OAJ | CAR | H6 | H7 | 120.0° | 120.0° |
OAJ | CAR | H6 | H8 | 120.0° | 119.9° |
OAJ | CAR | H7 | H8 | 120.0° | 119.9° |
N3 | C4 | C5 | C6 | 1.7° | 0.2° |
N3 | C4 | C5 | NAG | 179.1° | 179.7° |
N3 | C4 | C5 | CAI | 179.9° | 179.7° |
N3 | C4 | NAG | CAH | 179.5° | 179.7° |
N3 | C4 | NAG | H14 | 0.5° | 0.3° |
C4 | N3 | C2 | H16 | 177.6° | 179.8° |
OAJ | C6 | C5 | C4 | 179.5° | 180.0° |
OAJ | C6 | C5 | CAI | 1.7° | 0.0° |
C6 | OAJ | CAR | H6 | 180.0° | 60.0° |
C6 | OAJ | CAR | H7 | 60.0° | 180.0° |
C6 | OAJ | CAR | H8 | 60.0° | 60.0° |
C6 | C5 | C4 | CAI | 178.4° | 180.0° |
C6 | C5 | C4 | NAG | 179.2° | 180.0° |
C6 | C5 | CAI | CAH | 178.8° | 180.0° |
C6 | C5 | CAI | CAK | 0.7° | 0.1° |
C5 | C4 | NAG | CAH | 0.4° | 0.0° |
C4 | C5 | CAI | CAH | 0.8° | 0.0° |
C4 | C5 | CAI | CAK | 178.7° | 180.0° |
C5 | C4 | NAG | H14 | 179.5° | 180.0° |
NAG | C4 | C5 | CAI | 0.8° | 0.0° |
C4 | NAG | CAH | H14 | 180.0° | 180.0° |
C4 | NAG | CAH | CAI | 0.1° | 0.0° |
C4 | NAG | CAH | H1 | 179.9° | 180.0° |
C5 | CAI | CAK | CAP | 44.8° | 50.3° |
C5 | CAI | CAH | NAG | 0.6° | 0.0° |
C5 | CAI | CAH | CAK | 179.5° | 180.0° |
C5 | CAI | CAK | CAL | 135.1° | 130.0° |
C5 | CAI | CAH | H1 | 179.4° | 180.0° |
CAO | CAP | CAK | H5 | 180.0° | 179.4° |
CAO | CAP | CAK | CAI | 179.8° | 179.7° |
CAP | CAO | CAN | H4 | 180.0° | 179.8° |
CAO | CAP | CAK | CAL | 0.1° | 0.6° |
CAP | CAO | CAN | CAM | 0.8° | 0.3° |
CAP | CAO | CAN | H3 | 179.2° | 179.7° |
CAP | CAK | CAI | CAH | 135.8° | 129.7° |
CAP | CAK | CAI | CAL | 179.9° | 179.7° |
CAK | CAP | CAO | CAN | 0.0° | 0.6° |
CAP | CAK | CAL | CAM | 1.0° | 0.3° |
CAP | CAK | CAL | H2 | 179.0° | 179.8° |
CAK | CAP | CAO | H4 | 180.0° | 179.7° |
NAG | CAH | CAI | H1 | 180.0° | 180.0° |
NAG | CAH | CAI | CAK | 179.0° | 180.0° |
CAH | CAI | CAK | CAL | 44.3° | 50.0° |
CAI | CAH | NAG | H14 | 179.9° | 180.0° |
CAI | CAK | CAL | CAM | 178.9° | 180.0° |
CAK | CAI | CAH | H1 | 1.0° | 0.0° |
CAI | CAK | CAL | H2 | 1.1° | 0.0° |
CAI | CAK | CAP | H5 | 0.2° | 0.3° |
CAO | CAN | CAM | H3 | 180.0° | 180.0° |
CAO | CAN | CAM | CAL | 1.6° | 0.0° |
CAO | CAN | CAM | NAQ | 178.6° | 180.0° |
CAN | CAO | CAP | H5 | 180.0° | 180.0° |
CAK | CAL | CAM | CAN | 1.7° | 0.0° |
CAK | CAL | CAM | H2 | 180.0° | 179.9° |
CAK | CAL | CAM | NAQ | 178.6° | 180.0° |
CAL | CAK | CAP | H5 | 179.9° | 180.0° |
CAN | CAM | CAL | NAQ | 177.0° | 180.0° |
CAN | CAM | NAQ | CAS | 60.4° | 144.9° |
CAN | CAM | CAL | H2 | 178.3° | 180.0° |
CAM | CAN | CAO | H4 | 179.2° | 180.0° |
CAN | CAM | NAQ | H15 | 119.6° | 35.1° |
CAL | CAM | NAQ | CAS | 122.7° | 35.1° |
CAL | CAM | CAN | H3 | 178.4° | 180.0° |
CAL | CAM | NAQ | H15 | 57.3° | 144.9° |
CAM | NAQ | CAS | H15 | 180.0° | 180.0° |
CAM | NAQ | CAS | OAU | 0.7° | 4.6° |
CAM | NAQ | CAS | CAT | 179.0° | 175.4° |
NAQ | CAM | CAL | H2 | 1.3° | 0.0° |
NAQ | CAM | CAN | H3 | 1.4° | 0.0° |
NAQ | CAS | OAU | CAT | 179.7° | 179.9° |
NAQ | CAS | CAT | CAV | 113.9° | 179.9° |
NAQ | CAS | CAT | H9 | 66.1° | 0.0° |
OAU | CAS | CAT | CAV | 66.4° | 0.0° |
OAU | CAS | CAT | H9 | 113.6° | 180.0° |
OAU | CAS | NAQ | H15 | 179.3° | 175.4° |
CAS | CAT | CAV | H9 | 180.0° | 179.9° |
CAS | CAT | CAV | H11 | 180.0° | 0.1° |
CAS | CAT | CAV | H12 | 0.0° | 179.9° |
CAT | CAS | NAQ | H15 | 1.0° | 4.6° |
CAT | CAV | H11 | H12 | 180.0° | 179.9° |
H1 | CAH | NAG | H14 | 0.0° | 0.0° |
H3 | CAN | CAO | H4 | 0.8° | 0.0° |
H4 | CAO | CAP | H5 | 0.0° | 0.2° |
H6 | CAR | H7 | H8 | 120.0° | 120.1° |
H9 | CAT | CAV | H11 | 0.0° | 180.0° |
H9 | CAT | CAV | H12 | 180.0° | 0.1° |