42K
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N7 | SAY | sing | 1.66Å | 1.62Å | |
OAC | SAY | doub | 1.42Å | 1.49Å | |
SAY | OAD | doub | 1.42Å | 1.48Å | |
SAY | CAR | sing | 1.76Å | 1.74Å | |
CAR | CAG | doub | 1.38Å | 1.40Å | Aromatic |
CAR | CAH | sing | 1.38Å | 1.40Å | Aromatic |
CAG | CAE | sing | 1.38Å | 1.40Å | Aromatic |
CAH | CAF | doub | 1.38Å | 1.39Å | Aromatic |
CAE | CAQ | doub | 1.39Å | 1.41Å | Aromatic |
CAF | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
CAQ | N6 | sing | 1.40Å | 1.35Å | |
N3 | N4 | doub | 1.28Å | 1.26Å | Aromatic |
N3 | N2 | sing | 1.40Å | 1.25Å | Aromatic |
N4 | CAW | sing | 1.35Å | 1.35Å | Aromatic |
N6 | N5 | sing | 1.29Å | 1.25Å | |
N5 | CAT | doub | 1.32Å | 1.36Å | |
N2 | CAU | sing | 1.38Å | 1.34Å | Aromatic |
CAW | CAU | doub | 1.40Å | 1.40Å | Aromatic |
CAW | CAX | sing | 1.41Å | 1.42Å | Aromatic |
CAU | CAI | sing | 1.39Å | 1.39Å | Aromatic |
CAT | CAX | sing | 1.48Å | 1.40Å | |
CAT | CAS | sing | 1.47Å | 1.39Å | |
CAX | CAV | doub | 1.39Å | 1.41Å | Aromatic |
CAS | OAB | doub | 1.22Å | 1.25Å | |
CAS | N1 | sing | 1.34Å | 1.34Å | |
CAI | CAJ | doub | 1.36Å | 1.41Å | Aromatic |
CAV | CAJ | sing | 1.40Å | 1.41Å | Aromatic |
CAV | N1 | sing | 1.39Å | 1.35Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N2 | H2 | sing | 0.97Å | 1.00Å | |
N7 | H4 | sing | 0.97Å | 1.00Å | |
N7 | H5 | sing | 0.97Å | 1.00Å | |
CAE | H6 | sing | 1.08Å | 1.08Å | |
CAF | H7 | sing | 1.08Å | 1.08Å | |
CAG | H8 | sing | 1.08Å | 1.08Å | |
CAH | H9 | sing | 1.08Å | 1.08Å | |
CAI | H10 | sing | 1.08Å | 1.08Å | |
CAJ | H11 | sing | 1.08Å | 1.08Å | |
N6 | H3 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N7 | SAY | OAC | 112.7° | 106.4° |
N7 | SAY | OAD | 107.2° | 106.4° |
N7 | SAY | CAR | 111.3° | 107.2° |
SAY | N7 | H4 | 109.5° | 120.0° |
SAY | N7 | H5 | 109.4° | 120.0° |
OAC | SAY | OAD | 108.9° | 123.1° |
OAC | SAY | CAR | 110.5° | 106.4° |
OAD | SAY | CAR | 105.9° | 106.4° |
SAY | CAR | CAG | 121.1° | 119.9° |
SAY | CAR | CAH | 117.9° | 120.0° |
CAG | CAR | CAH | 121.0° | 120.1° |
CAR | CAG | CAE | 119.5° | 120.1° |
CAR | CAG | H8 | 120.3° | 119.9° |
CAR | CAH | CAF | 119.4° | 120.1° |
CAR | CAH | H9 | 120.3° | 119.9° |
CAG | CAE | CAQ | 120.1° | 119.9° |
CAG | CAE | H6 | 120.0° | 120.0° |
CAE | CAG | H8 | 120.3° | 120.0° |
CAH | CAF | CAQ | 120.6° | 119.9° |
CAH | CAF | H7 | 119.7° | 120.1° |
CAF | CAH | H9 | 120.3° | 120.0° |
CAE | CAQ | CAF | 119.5° | 119.8° |
CAE | CAQ | N6 | 120.9° | 120.1° |
CAQ | CAE | H6 | 120.0° | 120.0° |
CAF | CAQ | N6 | 119.4° | 120.1° |
CAQ | CAF | H7 | 119.7° | 120.0° |
CAQ | N6 | N5 | 122.7° | 120.0° |
CAQ | N6 | H3 | 118.6° | 120.0° |
N4 | N3 | N2 | 113.0° | 109.4° |
N3 | N4 | CAW | 109.0° | 110.4° |
N3 | N2 | CAU | 108.2° | 106.4° |
N3 | N2 | H2 | 125.9° | 126.8° |
N4 | CAW | CAU | 103.8° | 107.7° |
N4 | CAW | CAX | 135.4° | 133.4° |
N6 | N5 | CAT | 122.4° | 120.0° |
N5 | N6 | H3 | 118.6° | 120.0° |
N5 | CAT | CAX | 127.7° | 127.5° |
N5 | CAT | CAS | 124.6° | 127.5° |
N2 | CAU | CAW | 105.7° | 106.1° |
N2 | CAU | CAI | 133.2° | 133.9° |
CAU | N2 | H2 | 125.9° | 126.8° |
CAU | CAW | CAX | 120.6° | 118.9° |
CAW | CAU | CAI | 120.8° | 120.0° |
CAW | CAX | CAT | 135.9° | 133.2° |
CAW | CAX | CAV | 118.8° | 120.2° |
CAU | CAI | CAJ | 118.7° | 120.6° |
CAU | CAI | H10 | 120.7° | 119.7° |
CAX | CAT | CAS | 107.0° | 105.0° |
CAT | CAX | CAV | 105.3° | 106.6° |
CAT | CAS | OAB | 125.3° | 126.1° |
CAT | CAS | N1 | 109.5° | 107.8° |
CAX | CAV | CAJ | 119.7° | 119.5° |
CAX | CAV | N1 | 109.6° | 109.2° |
OAB | CAS | N1 | 124.8° | 126.1° |
CAS | N1 | CAV | 108.6° | 111.3° |
CAS | N1 | H1 | 125.7° | 124.4° |
CAI | CAJ | CAV | 121.1° | 120.8° |
CAJ | CAI | H10 | 120.7° | 119.6° |
CAI | CAJ | H11 | 119.4° | 119.7° |
CAJ | CAV | N1 | 130.7° | 131.3° |
CAV | CAJ | H11 | 119.5° | 119.6° |
CAV | N1 | H1 | 125.7° | 124.3° |
H4 | N7 | H5 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N7 | SAY | OAC | OAD | 118.8° | 122.9° |
N7 | SAY | OAC | CAR | 125.3° | 114.2° |
N7 | SAY | OAD | CAR | 118.9° | 114.1° |
N7 | SAY | CAR | CAG | 15.9° | 90.0° |
N7 | SAY | CAR | CAH | 165.6° | 89.9° |
SAY | N7 | H4 | H5 | 120.0° | 179.9° |
OAC | SAY | OAD | CAR | 118.9° | 123.0° |
OAC | SAY | CAR | CAG | 142.0° | 23.6° |
OAC | SAY | CAR | CAH | 39.5° | 156.5° |
OAC | SAY | N7 | H4 | 180.0° | 6.4° |
OAC | SAY | N7 | H5 | 60.0° | 173.5° |
OAD | SAY | CAR | CAG | 100.3° | 156.5° |
OAD | SAY | CAR | CAH | 78.2° | 23.5° |
OAD | SAY | N7 | H4 | 60.2° | 126.5° |
OAD | SAY | N7 | H5 | 179.8° | 53.6° |
SAY | CAR | CAG | CAH | 178.5° | 179.9° |
SAY | CAR | CAG | CAE | 178.1° | 180.0° |
SAY | CAR | CAH | CAF | 177.9° | 179.7° |
CAR | SAY | N7 | H4 | 55.1° | 120.0° |
CAR | SAY | N7 | H5 | 64.9° | 59.9° |
SAY | CAR | CAG | H8 | 1.9° | 0.1° |
SAY | CAR | CAH | H9 | 2.1° | 0.3° |
CAR | CAG | CAE | H8 | 180.0° | 179.9° |
CAG | CAR | CAH | CAF | 0.6° | 0.4° |
CAR | CAG | CAE | CAQ | 1.6° | 0.0° |
CAR | CAG | CAE | H6 | 178.4° | 179.7° |
CAG | CAR | CAH | H9 | 179.4° | 179.7° |
CAH | CAR | CAG | CAE | 0.4° | 0.1° |
CAR | CAH | CAF | H9 | 180.0° | 179.4° |
CAR | CAH | CAF | CAQ | 2.1° | 0.6° |
CAR | CAH | CAF | H7 | 177.9° | 180.0° |
CAH | CAR | CAG | H8 | 179.6° | 180.0° |
CAG | CAE | CAQ | H6 | 180.0° | 179.7° |
CAG | CAE | CAQ | CAF | 3.1° | 0.3° |
CAG | CAE | CAQ | N6 | 177.1° | 179.7° |
CAH | CAF | CAQ | CAE | 3.4° | 0.6° |
CAH | CAF | CAQ | H7 | 180.0° | 179.4° |
CAH | CAF | CAQ | N6 | 177.4° | 179.4° |
CAE | CAQ | CAF | N6 | 174.0° | 180.0° |
CAE | CAQ | N6 | N5 | 16.5° | 180.0° |
CAE | CAQ | CAF | H7 | 176.6° | 180.0° |
CAQ | CAE | CAG | H8 | 178.3° | 179.9° |
CAE | CAQ | N6 | H3 | 163.6° | 0.0° |
CAF | CAQ | N6 | N5 | 169.6° | 0.0° |
CAF | CAQ | CAE | H6 | 176.9° | 180.0° |
CAQ | CAF | CAH | H9 | 177.9° | 180.0° |
CAF | CAQ | N6 | H3 | 10.4° | 180.0° |
CAQ | N6 | N5 | H3 | 180.0° | 180.0° |
CAQ | N6 | N5 | CAT | 177.6° | 180.0° |
N6 | CAQ | CAE | H6 | 2.9° | 0.0° |
N6 | CAQ | CAF | H7 | 2.6° | 0.0° |
N4 | N3 | N2 | CAU | 3.6° | 0.0° |
N3 | N4 | CAW | CAU | 1.5° | 0.0° |
N3 | N4 | CAW | CAX | 176.0° | 180.0° |
N4 | N3 | N2 | H2 | 176.4° | 179.1° |
N2 | N3 | N4 | CAW | 1.2° | 0.0° |
N3 | N2 | CAU | H2 | 180.0° | 179.1° |
N3 | N2 | CAU | CAW | 4.3° | 0.1° |
N3 | N2 | CAU | CAI | 177.9° | 179.0° |
N4 | CAW | CAU | N2 | 3.5° | 0.0° |
N4 | CAW | CAU | CAX | 175.4° | 180.0° |
N4 | CAW | CAU | CAI | 178.0° | 179.2° |
N4 | CAW | CAX | CAT | 2.7° | 0.1° |
N4 | CAW | CAX | CAV | 179.8° | 179.7° |
N6 | N5 | CAT | CAX | 170.6° | 180.0° |
N6 | N5 | CAT | CAS | 1.5° | 0.0° |
N5 | CAT | CAX | CAW | 5.9° | 0.1° |
N5 | CAT | CAX | CAS | 170.7° | 180.0° |
N5 | CAT | CAX | CAV | 171.8° | 179.8° |
N5 | CAT | CAS | OAB | 3.8° | 0.0° |
N5 | CAT | CAS | N1 | 170.2° | 180.0° |
CAT | N5 | N6 | H3 | 2.5° | 0.0° |
N2 | CAU | CAW | CAI | 174.5° | 179.1° |
N2 | CAU | CAW | CAX | 178.9° | 180.0° |
N2 | CAU | CAI | CAJ | 176.4° | 179.9° |
N2 | CAU | CAI | H10 | 3.6° | 0.8° |
CAU | CAW | CAX | CAT | 176.4° | 179.9° |
CAU | CAW | CAX | CAV | 6.1° | 0.3° |
CAW | CAU | CAI | CAJ | 3.7° | 1.1° |
CAW | CAU | N2 | H2 | 175.6° | 179.1° |
CAW | CAU | CAI | H10 | 176.4° | 179.7° |
CAX | CAW | CAU | CAI | 6.5° | 0.9° |
CAW | CAX | CAT | CAV | 177.7° | 179.7° |
CAW | CAX | CAT | CAS | 176.6° | 179.9° |
CAW | CAX | CAV | CAJ | 2.9° | 0.0° |
CAW | CAX | CAV | N1 | 175.4° | 179.9° |
CAU | CAI | CAJ | H10 | 180.0° | 179.2° |
CAU | CAI | CAJ | CAV | 0.5° | 0.8° |
CAI | CAU | N2 | H2 | 2.1° | 0.2° |
CAU | CAI | CAJ | H11 | 179.6° | 179.1° |
CAX | CAT | CAS | OAB | 174.8° | 180.0° |
CAX | CAT | CAS | N1 | 0.9° | 0.0° |
CAT | CAX | CAV | CAJ | 178.9° | 179.7° |
CAT | CAX | CAV | N1 | 2.8° | 0.4° |
CAS | CAT | CAX | CAV | 1.2° | 0.2° |
CAT | CAS | OAB | N1 | 173.1° | 180.0° |
CAT | CAS | N1 | CAV | 2.7° | 0.3° |
CAT | CAS | N1 | H1 | 177.4° | 180.0° |
CAX | CAV | N1 | CAS | 3.4° | 0.5° |
CAX | CAV | CAJ | CAI | 0.1° | 0.2° |
CAX | CAV | CAJ | N1 | 177.8° | 179.9° |
CAX | CAV | N1 | H1 | 176.6° | 179.8° |
CAX | CAV | CAJ | H11 | 179.9° | 179.7° |
OAB | CAS | N1 | CAV | 176.7° | 179.7° |
OAB | CAS | N1 | H1 | 3.4° | 0.0° |
CAS | N1 | CAV | CAJ | 178.6° | 179.6° |
CAS | N1 | CAV | H1 | 180.0° | 179.7° |
CAI | CAJ | CAV | H11 | 180.0° | 179.9° |
CAI | CAJ | CAV | N1 | 177.7° | 179.9° |
CAJ | CAV | N1 | H1 | 1.4° | 0.1° |
CAV | CAJ | CAI | H10 | 179.6° | 180.0° |
N1 | CAV | CAJ | H11 | 2.3° | 0.1° |
H6 | CAE | CAG | H8 | 1.6° | 0.4° |
H7 | CAF | CAH | H9 | 2.1° | 0.6° |
H10 | CAI | CAJ | H11 | 0.4° | 0.1° |