JDM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C2 | doub | 1.22Å | 1.29Å | |
N3 | C2 | sing | 1.34Å | 1.43Å | |
N3 | C4 | sing | 1.38Å | 1.41Å | |
C2 | N1 | sing | 1.34Å | 1.36Å | |
OAK | CAI | doub | 1.21Å | 1.29Å | |
OAJ | CAI | sing | 1.35Å | 1.29Å | |
N1 | C6 | sing | 1.35Å | 1.39Å | |
C4 | CAI | sing | 1.48Å | 1.47Å | |
C4 | C5 | doub | 1.36Å | 1.41Å | |
C6 | C5 | sing | 1.47Å | 1.41Å | |
C6 | O6 | doub | 1.22Å | 1.22Å | |
C5 | CAL | sing | 1.51Å | 1.51Å | |
CAL | CAM | sing | 1.53Å | 1.59Å | |
CAM | CAN | sing | 1.51Å | 1.48Å | |
CAT | OAU | sing | 1.43Å | 1.37Å | |
CAT | CAS | sing | 1.51Å | 1.41Å | |
CAN | CAS | doub | 1.38Å | 1.40Å | Aromatic |
CAN | CAO | sing | 1.38Å | 1.42Å | Aromatic |
CAS | CAR | sing | 1.38Å | 1.42Å | Aromatic |
CAO | CAP | doub | 1.38Å | 1.40Å | Aromatic |
CAR | CAQ | doub | 1.38Å | 1.36Å | Aromatic |
CAP | CAQ | sing | 1.38Å | 1.38Å | Aromatic |
OAJ | H1 | sing | 0.97Å | 0.95Å | |
N3 | H2 | sing | 0.97Å | 1.00Å | |
N1 | H3 | sing | 0.97Å | 1.00Å | |
CAL | H4 | sing | 1.09Å | 1.10Å | |
CAL | H5 | sing | 1.09Å | 1.10Å | |
CAM | H6 | sing | 1.09Å | 1.10Å | |
CAM | H7 | sing | 1.09Å | 1.10Å | |
CAO | H8 | sing | 1.08Å | 1.08Å | |
CAP | H9 | sing | 1.08Å | 1.08Å | |
CAQ | H10 | sing | 1.08Å | 1.08Å | |
CAR | H11 | sing | 1.08Å | 1.08Å | |
CAT | H12 | sing | 1.09Å | 1.10Å | |
CAT | H13 | sing | 1.09Å | 1.10Å | |
OAU | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C2 | N3 | 114.5° | 119.1° |
O2 | C2 | N1 | 124.6° | 119.1° |
C2 | N3 | C4 | 119.8° | 121.2° |
N3 | C2 | N1 | 120.8° | 121.7° |
C2 | N3 | H2 | 120.1° | 119.4° |
N3 | C4 | CAI | 118.6° | 120.3° |
N3 | C4 | C5 | 116.8° | 119.4° |
C4 | N3 | H2 | 120.1° | 119.4° |
C2 | N1 | C6 | 120.9° | 120.4° |
C2 | N1 | H3 | 119.6° | 119.8° |
OAK | CAI | OAJ | 134.1° | 120.0° |
OAK | CAI | C4 | 109.5° | 120.0° |
OAJ | CAI | C4 | 115.0° | 120.0° |
CAI | OAJ | H1 | 109.5° | 117.0° |
N1 | C6 | C5 | 118.7° | 118.8° |
N1 | C6 | O6 | 115.5° | 120.6° |
C6 | N1 | H3 | 119.6° | 119.8° |
CAI | C4 | C5 | 123.5° | 120.3° |
C4 | C5 | C6 | 122.1° | 118.4° |
C4 | C5 | CAL | 120.6° | 120.8° |
C5 | C6 | O6 | 125.7° | 120.6° |
C6 | C5 | CAL | 117.2° | 120.8° |
C5 | CAL | CAM | 109.3° | 109.5° |
C5 | CAL | H4 | 109.5° | 109.5° |
C5 | CAL | H5 | 109.5° | 109.5° |
CAL | CAM | CAN | 111.5° | 109.5° |
CAM | CAL | H4 | 109.5° | 109.5° |
CAM | CAL | H5 | 109.5° | 109.5° |
CAL | CAM | H6 | 109.0° | 109.4° |
CAL | CAM | H7 | 109.0° | 109.4° |
CAM | CAN | CAS | 123.2° | 120.0° |
CAM | CAN | CAO | 117.2° | 120.0° |
CAN | CAM | H6 | 109.0° | 109.5° |
CAN | CAM | H7 | 108.9° | 109.5° |
OAU | CAT | CAS | 115.0° | 109.5° |
OAU | CAT | H12 | 108.1° | 109.5° |
OAU | CAT | H13 | 108.1° | 109.4° |
CAT | OAU | H14 | 109.5° | 114.0° |
CAT | CAS | CAN | 122.4° | 120.0° |
CAT | CAS | CAR | 120.7° | 119.9° |
CAS | CAT | H12 | 108.1° | 109.4° |
CAS | CAT | H13 | 108.1° | 109.5° |
CAS | CAN | CAO | 119.6° | 120.0° |
CAN | CAS | CAR | 116.8° | 120.0° |
CAN | CAO | CAP | 122.0° | 120.0° |
CAN | CAO | H8 | 119.0° | 120.0° |
CAS | CAR | CAQ | 122.4° | 119.9° |
CAS | CAR | H11 | 118.8° | 120.0° |
CAO | CAP | CAQ | 117.0° | 120.0° |
CAP | CAO | H8 | 119.0° | 120.0° |
CAO | CAP | H9 | 121.5° | 120.0° |
CAR | CAQ | CAP | 121.6° | 120.0° |
CAR | CAQ | H10 | 119.2° | 120.0° |
CAQ | CAR | H11 | 118.8° | 120.0° |
CAQ | CAP | H9 | 121.5° | 120.0° |
CAP | CAQ | H10 | 119.2° | 120.0° |
H4 | CAL | H5 | 109.5° | 109.4° |
H6 | CAM | H7 | 109.5° | 109.5° |
H12 | CAT | H13 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C2 | N3 | N1 | 178.6° | 179.9° |
O2 | C2 | N3 | C4 | 177.5° | 180.0° |
O2 | C2 | N1 | C6 | 179.4° | 180.0° |
O2 | C2 | N3 | H2 | 2.5° | 0.0° |
O2 | C2 | N1 | H3 | 0.7° | 0.1° |
C2 | N3 | C4 | H2 | 180.0° | 180.0° |
N3 | C2 | N1 | C6 | 2.2° | 0.1° |
C2 | N3 | C4 | CAI | 176.1° | 180.0° |
C2 | N3 | C4 | C5 | 7.5° | 0.3° |
N3 | C2 | N1 | H3 | 177.8° | 180.0° |
C4 | N3 | C2 | N1 | 1.1° | 0.1° |
N3 | C4 | CAI | OAK | 47.8° | 173.5° |
N3 | C4 | CAI | OAJ | 120.6° | 6.5° |
N3 | C4 | CAI | C5 | 167.8° | 179.7° |
N3 | C4 | C5 | C6 | 11.1° | 0.5° |
N3 | C4 | C5 | CAL | 171.4° | 179.7° |
C2 | N1 | C6 | H3 | 180.0° | 179.9° |
C2 | N1 | C6 | C5 | 1.2° | 0.3° |
C2 | N1 | C6 | O6 | 178.0° | 180.0° |
N1 | C2 | N3 | H2 | 178.9° | 179.9° |
OAK | CAI | OAJ | C4 | 164.8° | 180.0° |
OAK | CAI | C4 | C5 | 120.0° | 6.2° |
OAK | CAI | OAJ | H1 | 0.0° | 0.0° |
OAJ | CAI | C4 | C5 | 71.5° | 173.8° |
N1 | C6 | C5 | C4 | 8.1° | 0.5° |
N1 | C6 | C5 | O6 | 176.4° | 179.7° |
N1 | C6 | C5 | CAL | 174.3° | 179.7° |
CAI | C4 | C5 | C6 | 179.1° | 179.8° |
CAI | C4 | C5 | CAL | 3.4° | 0.0° |
C4 | CAI | OAJ | H1 | 164.8° | 180.0° |
CAI | C4 | N3 | H2 | 3.9° | 0.0° |
C4 | C5 | C6 | CAL | 177.6° | 179.8° |
C4 | C5 | C6 | O6 | 175.5° | 179.8° |
C4 | C5 | CAL | CAM | 106.4° | 89.5° |
C5 | C4 | N3 | H2 | 172.6° | 179.7° |
C4 | C5 | CAL | H4 | 13.6° | 30.5° |
C4 | C5 | CAL | H5 | 133.6° | 150.5° |
C6 | C5 | CAL | CAM | 76.0° | 90.7° |
C5 | C6 | N1 | H3 | 178.8° | 179.8° |
C6 | C5 | CAL | H4 | 164.1° | 149.2° |
C6 | C5 | CAL | H5 | 44.0° | 29.3° |
O6 | C6 | C5 | CAL | 2.1° | 0.0° |
O6 | C6 | N1 | H3 | 2.0° | 0.1° |
C5 | CAL | CAM | H4 | 120.0° | 120.0° |
C5 | CAL | CAM | H5 | 120.0° | 120.0° |
C5 | CAL | CAM | CAN | 163.4° | 175.6° |
C5 | CAL | H4 | H5 | 120.1° | 120.0° |
C5 | CAL | CAM | H6 | 76.3° | 55.5° |
C5 | CAL | CAM | H7 | 43.1° | 64.4° |
CAL | CAM | CAN | H6 | 120.3° | 120.0° |
CAL | CAM | CAN | H7 | 120.3° | 120.0° |
CAL | CAM | CAN | CAS | 93.3° | 89.4° |
CAL | CAM | CAN | CAO | 84.4° | 90.3° |
CAM | CAL | H4 | H5 | 120.1° | 120.0° |
CAL | CAM | H6 | H7 | 119.1° | 119.9° |
CAM | CAN | CAS | CAT | 2.0° | 0.0° |
CAM | CAN | CAS | CAO | 177.7° | 179.7° |
CAM | CAN | CAS | CAR | 178.1° | 179.7° |
CAM | CAN | CAO | CAP | 178.9° | 180.0° |
CAN | CAM | CAL | H4 | 43.4° | 64.4° |
CAN | CAM | CAL | H5 | 76.6° | 55.5° |
CAN | CAM | H6 | H7 | 119.0° | 120.0° |
CAM | CAN | CAO | H8 | 1.1° | 0.1° |
OAU | CAT | CAS | H12 | 120.8° | 120.1° |
OAU | CAT | CAS | H13 | 120.8° | 120.0° |
OAU | CAT | CAS | CAN | 95.9° | 177.6° |
OAU | CAT | CAS | CAR | 88.1° | 2.6° |
OAU | CAT | H12 | H13 | 117.5° | 120.0° |
CAT | CAS | CAN | CAR | 176.1° | 179.7° |
CAT | CAS | CAN | CAO | 175.7° | 179.7° |
CAT | CAS | CAR | CAQ | 172.0° | 179.8° |
CAT | CAS | CAR | H11 | 8.1° | 0.0° |
CAS | CAT | H12 | H13 | 117.5° | 120.0° |
CAS | CAT | OAU | H14 | 180.0° | 179.9° |
CAS | CAN | CAO | CAP | 1.1° | 0.3° |
CAN | CAS | CAR | CAQ | 4.2° | 0.5° |
CAS | CAN | CAM | H6 | 146.4° | 30.6° |
CAS | CAN | CAM | H7 | 27.0° | 150.6° |
CAS | CAN | CAO | H8 | 178.9° | 179.8° |
CAN | CAS | CAR | H11 | 175.8° | 179.7° |
CAN | CAS | CAT | H12 | 143.3° | 57.6° |
CAN | CAS | CAT | H13 | 24.9° | 62.4° |
CAO | CAN | CAS | CAR | 0.4° | 0.6° |
CAN | CAO | CAP | H8 | 180.0° | 179.9° |
CAN | CAO | CAP | CAQ | 5.3° | 0.1° |
CAO | CAN | CAM | H6 | 35.9° | 149.7° |
CAO | CAN | CAM | H7 | 155.3° | 29.7° |
CAN | CAO | CAP | H9 | 174.7° | 180.0° |
CAS | CAR | CAQ | H11 | 180.0° | 179.8° |
CAS | CAR | CAQ | CAP | 8.9° | 0.3° |
CAS | CAR | CAQ | H10 | 171.1° | 179.7° |
CAR | CAS | CAT | H12 | 32.7° | 122.7° |
CAR | CAS | CAT | H13 | 151.1° | 117.3° |
CAO | CAP | CAQ | CAR | 9.1° | 0.0° |
CAO | CAP | CAQ | H9 | 180.0° | 179.9° |
CAO | CAP | CAQ | H10 | 170.9° | 180.0° |
CAR | CAQ | CAP | H10 | 180.0° | 180.0° |
CAR | CAQ | CAP | H9 | 170.9° | 180.0° |
CAQ | CAP | CAO | H8 | 174.7° | 180.0° |
CAP | CAQ | CAR | H11 | 171.1° | 180.0° |
H4 | CAL | CAM | H6 | 163.7° | 175.6° |
H4 | CAL | CAM | H7 | 76.9° | 55.6° |
H5 | CAL | CAM | H6 | 43.7° | 64.5° |
H5 | CAL | CAM | H7 | 163.1° | 175.6° |
H8 | CAO | CAP | H9 | 5.3° | 0.1° |
H9 | CAP | CAQ | H10 | 9.1° | 0.0° |
H10 | CAQ | CAR | H11 | 8.9° | 0.0° |
H12 | CAT | OAU | H14 | 59.2° | 60.0° |
H13 | CAT | OAU | H14 | 59.2° | 60.1° |