6HJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAR | CAQ | doub | 1.38Å | 1.40Å | Aromatic |
CAR | CAL | sing | 1.39Å | 1.37Å | Aromatic |
CAZ | NAM | sing | 1.46Å | 1.45Å | |
CAQ | CAP | sing | 1.39Å | 1.42Å | Aromatic |
CAL | NAM | sing | 1.38Å | 1.34Å | Aromatic |
CAL | CAK | doub | 1.41Å | 1.35Å | Aromatic |
NAM | CAN | sing | 1.37Å | 1.32Å | Aromatic |
CAP | CAO | doub | 1.37Å | 1.43Å | Aromatic |
CAK | CAO | sing | 1.39Å | 1.35Å | Aromatic |
CAK | CAJ | sing | 1.47Å | 1.35Å | Aromatic |
CAN | CAJ | doub | 1.36Å | 1.34Å | Aromatic |
CAJ | CAI | sing | 1.48Å | 1.37Å | |
CAI | NAH | doub | 1.31Å | 1.32Å | Aromatic |
CAI | C5 | sing | 1.46Å | 1.39Å | Aromatic |
NAY | C6 | sing | 1.38Å | 1.33Å | |
NAH | NAG | sing | 1.40Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.41Å | 1.37Å | Aromatic |
C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
NAG | C4 | sing | 1.36Å | 1.32Å | Aromatic |
NAG | CAS | sing | 1.47Å | 1.46Å | |
CAX | CAS | sing | 1.53Å | 1.56Å | |
CAX | NAW | sing | 1.47Å | 1.47Å | |
C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
N1 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
CAS | CAT | sing | 1.53Å | 1.51Å | |
NAW | CAV | sing | 1.47Å | 1.45Å | |
NAW | CBA | sing | 1.35Å | 1.35Å | |
CAT | CAU | sing | 1.53Å | 1.52Å | |
CBB | CBA | sing | 1.47Å | 1.54Å | |
CBB | CBD | doub | 1.33Å | 1.52Å | |
N3 | C2 | sing | 1.31Å | 1.36Å | Aromatic |
CAV | CAU | sing | 1.53Å | 1.48Å | |
CBA | OBC | doub | 1.22Å | 1.23Å | |
CBD | H1 | sing | 1.08Å | 1.08Å | |
CBD | H2 | sing | 1.08Å | 1.08Å | |
CBB | H4 | sing | 1.08Å | 1.08Å | |
CAX | H6 | sing | 1.09Å | 1.10Å | |
CAX | H7 | sing | 1.09Å | 1.10Å | |
CAV | H8 | sing | 1.09Å | 1.10Å | |
CAV | H9 | sing | 1.09Å | 1.10Å | |
CAU | H10 | sing | 1.09Å | 1.10Å | |
CAU | H11 | sing | 1.09Å | 1.10Å | |
CAT | H12 | sing | 1.09Å | 1.10Å | |
CAT | H13 | sing | 1.09Å | 1.10Å | |
CAS | H14 | sing | 1.09Å | 1.10Å | |
C2 | H15 | sing | 1.08Å | 1.08Å | |
NAY | H16 | sing | 0.97Å | 1.00Å | |
NAY | H17 | sing | 0.97Å | 1.00Å | |
CAO | H18 | sing | 1.08Å | 1.08Å | |
CAP | H19 | sing | 1.08Å | 1.08Å | |
CAQ | H20 | sing | 1.08Å | 1.08Å | |
CAR | H21 | sing | 1.08Å | 1.08Å | |
CAZ | H22 | sing | 1.09Å | 1.10Å | |
CAZ | H23 | sing | 1.09Å | 1.10Å | |
CAZ | H24 | sing | 1.09Å | 1.10Å | |
CAN | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAQ | CAR | CAL | 119.4° | 119.8° |
CAR | CAQ | CAP | 117.7° | 120.6° |
CAR | CAQ | H20 | 121.2° | 119.7° |
CAQ | CAR | H21 | 120.3° | 120.1° |
CAR | CAL | NAM | 129.7° | 133.3° |
CAR | CAL | CAK | 123.5° | 119.3° |
CAL | CAR | H21 | 120.3° | 120.1° |
CAZ | NAM | CAL | 125.2° | 124.9° |
CAZ | NAM | CAN | 125.0° | 124.9° |
NAM | CAZ | H22 | 109.5° | 109.5° |
NAM | CAZ | H23 | 109.5° | 109.5° |
NAM | CAZ | H24 | 109.4° | 109.5° |
CAQ | CAP | CAO | 119.4° | 120.5° |
CAQ | CAP | H19 | 120.3° | 119.7° |
CAP | CAQ | H20 | 121.1° | 119.7° |
NAM | CAL | CAK | 106.7° | 107.4° |
CAL | NAM | CAN | 109.8° | 110.2° |
CAL | CAK | CAO | 119.8° | 120.0° |
CAL | CAK | CAJ | 107.5° | 106.0° |
NAM | CAN | CAJ | 107.5° | 109.7° |
NAM | CAN | H25 | 126.2° | 125.2° |
CAP | CAO | CAK | 120.1° | 119.8° |
CAP | CAO | H18 | 120.0° | 120.1° |
CAO | CAP | H19 | 120.3° | 119.8° |
CAO | CAK | CAJ | 132.7° | 134.0° |
CAK | CAO | H18 | 119.9° | 120.1° |
CAK | CAJ | CAN | 108.3° | 106.7° |
CAK | CAJ | CAI | 127.4° | 126.6° |
CAN | CAJ | CAI | 124.2° | 126.7° |
CAJ | CAN | H25 | 126.2° | 125.1° |
CAJ | CAI | NAH | 117.2° | 126.3° |
CAJ | CAI | C5 | 134.4° | 126.3° |
NAH | CAI | C5 | 108.3° | 107.4° |
CAI | NAH | NAG | 107.8° | 109.9° |
CAI | C5 | C6 | 138.3° | 135.0° |
CAI | C5 | C4 | 106.3° | 106.4° |
NAY | C6 | C5 | 121.2° | 120.8° |
NAY | C6 | N1 | 116.0° | 120.8° |
C6 | NAY | H16 | 109.5° | 120.0° |
C6 | NAY | H17 | 109.5° | 120.0° |
NAH | NAG | C4 | 108.9° | 109.4° |
NAH | NAG | CAS | 125.4° | 125.3° |
C6 | C5 | C4 | 115.3° | 118.5° |
C5 | C6 | N1 | 122.7° | 118.3° |
C5 | C4 | NAG | 108.5° | 106.9° |
C5 | C4 | N3 | 124.7° | 118.7° |
C6 | N1 | C2 | 119.3° | 121.1° |
C4 | NAG | CAS | 125.5° | 125.3° |
NAG | C4 | N3 | 126.8° | 134.4° |
NAG | CAS | CAX | 110.8° | 109.5° |
NAG | CAS | CAT | 114.4° | 109.2° |
NAG | CAS | H14 | 106.9° | 109.5° |
CAS | CAX | NAW | 105.8° | 108.8° |
CAX | CAS | CAT | 112.0° | 109.1° |
CAS | CAX | H6 | 110.4° | 109.6° |
CAS | CAX | H7 | 110.4° | 109.5° |
CAX | CAS | H14 | 105.8° | 109.5° |
CAX | NAW | CAV | 115.2° | 118.8° |
CAX | NAW | CBA | 127.7° | 120.6° |
NAW | CAX | H6 | 110.4° | 109.6° |
NAW | CAX | H7 | 110.4° | 109.6° |
C4 | N3 | C2 | 118.8° | 120.6° |
N1 | C2 | N3 | 119.2° | 122.7° |
N1 | C2 | H15 | 120.4° | 118.7° |
CAS | CAT | CAU | 106.1° | 109.3° |
CAS | CAT | H12 | 110.3° | 109.3° |
CAS | CAT | H13 | 110.3° | 109.9° |
CAT | CAS | H14 | 106.4° | 109.9° |
CAV | NAW | CBA | 117.1° | 120.6° |
NAW | CAV | CAU | 106.9° | 108.8° |
NAW | CAV | H8 | 110.1° | 109.6° |
NAW | CAV | H9 | 110.1° | 109.6° |
NAW | CBA | CBB | 120.5° | 120.0° |
NAW | CBA | OBC | 121.1° | 120.0° |
CAT | CAU | CAV | 107.8° | 109.3° |
CAT | CAU | H10 | 109.9° | 109.5° |
CAT | CAU | H11 | 109.9° | 109.6° |
CAU | CAT | H12 | 110.3° | 109.4° |
CAU | CAT | H13 | 110.3° | 109.4° |
CBA | CBB | CBD | 104.6° | 120.0° |
CBB | CBA | OBC | 118.3° | 120.0° |
CBA | CBB | H4 | 127.7° | 120.0° |
CBB | CBD | H1 | 120.0° | 120.0° |
CBB | CBD | H2 | 120.0° | 119.9° |
CBD | CBB | H4 | 127.7° | 120.1° |
N3 | C2 | H15 | 120.4° | 118.6° |
CAU | CAV | H8 | 110.1° | 109.6° |
CAU | CAV | H9 | 110.1° | 109.6° |
CAV | CAU | H10 | 109.9° | 109.5° |
CAV | CAU | H11 | 109.9° | 109.5° |
H1 | CBD | H2 | 120.0° | 120.1° |
H6 | CAX | H7 | 109.4° | 109.7° |
H8 | CAV | H9 | 109.5° | 109.6° |
H10 | CAU | H11 | 109.5° | 109.5° |
H12 | CAT | H13 | 109.5° | 109.5° |
H16 | NAY | H17 | 109.4° | 120.0° |
H22 | CAZ | H23 | 109.5° | 109.4° |
H22 | CAZ | H24 | 109.5° | 109.5° |
H23 | CAZ | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAQ | CAR | CAL | H21 | 180.0° | 180.0° |
CAR | CAQ | CAP | H20 | 180.0° | 179.9° |
CAQ | CAR | CAL | NAM | 178.7° | 179.9° |
CAQ | CAR | CAL | CAK | 0.4° | 0.1° |
CAR | CAQ | CAP | CAO | 0.2° | 0.0° |
CAR | CAQ | CAP | H19 | 179.8° | 179.9° |
CAR | CAL | NAM | CAZ | 1.8° | 0.1° |
CAL | CAR | CAQ | CAP | 0.2° | 0.1° |
CAR | CAL | NAM | CAK | 179.3° | 179.9° |
CAR | CAL | NAM | CAN | 180.0° | 179.8° |
CAR | CAL | CAK | CAO | 1.1° | 0.1° |
CAR | CAL | CAK | CAJ | 177.8° | 180.0° |
CAL | CAR | CAQ | H20 | 179.8° | 180.0° |
CAZ | NAM | CAL | CAN | 178.2° | 179.9° |
CAZ | NAM | CAL | CAK | 179.0° | 179.9° |
CAZ | NAM | CAN | CAJ | 176.5° | 179.8° |
NAM | CAZ | H22 | H23 | 120.0° | 120.0° |
NAM | CAZ | H22 | H24 | 120.0° | 120.0° |
NAM | CAZ | H23 | H24 | 120.0° | 120.1° |
CAZ | NAM | CAN | H25 | 3.4° | 0.2° |
CAQ | CAP | CAO | H19 | 180.0° | 180.0° |
CAQ | CAP | CAO | CAK | 0.4° | 0.0° |
CAQ | CAP | CAO | H18 | 179.6° | 179.9° |
CAP | CAQ | CAR | H21 | 179.8° | 180.0° |
NAM | CAL | CAK | CAO | 178.2° | 179.9° |
NAM | CAL | CAK | CAJ | 2.9° | 0.0° |
CAL | NAM | CAN | CAJ | 1.7° | 0.4° |
NAM | CAL | CAR | H21 | 1.3° | 0.0° |
CAL | NAM | CAZ | H22 | 180.0° | 90.1° |
CAL | NAM | CAZ | H23 | 60.0° | 150.0° |
CAL | NAM | CAZ | H24 | 60.0° | 29.9° |
CAL | NAM | CAN | H25 | 178.3° | 180.0° |
CAK | CAL | NAM | CAN | 0.8° | 0.3° |
CAL | CAK | CAO | CAP | 1.0° | 0.1° |
CAL | CAK | CAO | CAJ | 178.6° | 179.8° |
CAL | CAK | CAJ | CAN | 3.9° | 0.2° |
CAL | CAK | CAJ | CAI | 178.6° | 180.0° |
CAL | CAK | CAO | H18 | 179.0° | 180.0° |
CAK | CAL | CAR | H21 | 179.5° | 179.9° |
NAM | CAN | CAJ | CAK | 3.5° | 0.3° |
NAM | CAN | CAJ | H25 | 180.0° | 179.6° |
NAM | CAN | CAJ | CAI | 178.3° | 179.8° |
CAN | NAM | CAZ | H22 | 2.0° | 89.8° |
CAN | NAM | CAZ | H23 | 118.0° | 30.2° |
CAN | NAM | CAZ | H24 | 122.1° | 150.2° |
CAP | CAO | CAK | H18 | 180.0° | 179.9° |
CAP | CAO | CAK | CAJ | 177.6° | 179.9° |
CAO | CAP | CAQ | H20 | 179.8° | 180.0° |
CAO | CAK | CAJ | CAN | 177.3° | 179.7° |
CAO | CAK | CAJ | CAI | 2.7° | 0.2° |
CAK | CAO | CAP | H19 | 179.6° | 180.0° |
CAK | CAJ | CAN | CAI | 174.9° | 179.8° |
CAK | CAJ | CAI | NAH | 122.0° | 50.1° |
CAK | CAJ | CAI | C5 | 60.8° | 129.8° |
CAJ | CAK | CAO | H18 | 2.4° | 0.2° |
CAK | CAJ | CAN | H25 | 176.6° | 179.9° |
CAN | CAJ | CAI | NAH | 51.8° | 129.7° |
CAN | CAJ | CAI | C5 | 125.3° | 50.4° |
CAJ | CAI | NAH | C5 | 177.9° | 179.9° |
CAJ | CAI | NAH | NAG | 178.5° | 180.0° |
CAJ | CAI | C5 | C6 | 2.3° | 0.2° |
CAJ | CAI | C5 | C4 | 179.7° | 179.9° |
CAI | CAJ | CAN | H25 | 1.7° | 0.2° |
NAH | CAI | C5 | C6 | 179.6° | 179.9° |
NAH | CAI | C5 | C4 | 3.0° | 0.0° |
CAI | NAH | NAG | C4 | 3.0° | 0.2° |
CAI | NAH | NAG | CAS | 178.9° | 179.7° |
CAI | C5 | C6 | NAY | 5.4° | 0.0° |
C5 | CAI | NAH | NAG | 3.7° | 0.1° |
CAI | C5 | C6 | C4 | 177.2° | 179.9° |
CAI | C5 | C6 | N1 | 177.1° | 180.0° |
CAI | C5 | C4 | NAG | 1.1° | 0.2° |
CAI | C5 | C4 | N3 | 177.5° | 180.0° |
NAY | C6 | C5 | N1 | 177.5° | 180.0° |
NAY | C6 | C5 | C4 | 177.3° | 180.0° |
NAY | C6 | N1 | C2 | 177.9° | 180.0° |
C6 | NAY | H16 | H17 | 120.0° | 180.0° |
NAH | NAG | C4 | C5 | 1.1° | 0.2° |
NAH | NAG | C4 | CAS | 175.9° | 179.9° |
NAH | NAG | CAS | CAX | 24.7° | 59.9° |
NAH | NAG | C4 | N3 | 179.6° | 180.0° |
NAH | NAG | CAS | CAT | 103.0° | 59.5° |
NAH | NAG | CAS | H14 | 139.5° | 180.0° |
C6 | C5 | C4 | NAG | 179.2° | 179.8° |
C6 | C5 | C4 | N3 | 0.6° | 0.1° |
C5 | C6 | N1 | C2 | 0.3° | 0.0° |
C5 | C6 | NAY | H16 | 177.7° | 5.3° |
C5 | C6 | NAY | H17 | 62.3° | 174.8° |
C4 | C5 | C6 | N1 | 0.1° | 0.0° |
C5 | C4 | NAG | N3 | 178.5° | 179.8° |
C5 | C4 | NAG | CAS | 177.0° | 179.7° |
C5 | C4 | N3 | C2 | 0.6° | 0.1° |
C6 | N1 | C2 | N3 | 0.3° | 0.0° |
C6 | N1 | C2 | H15 | 179.6° | 180.0° |
N1 | C6 | NAY | H16 | 0.0° | 174.8° |
N1 | C6 | NAY | H17 | 120.0° | 5.2° |
C4 | NAG | CAS | CAX | 150.6° | 119.9° |
C4 | NAG | CAS | CAT | 81.7° | 120.6° |
NAG | C4 | N3 | C2 | 178.9° | 179.7° |
C4 | NAG | CAS | H14 | 35.8° | 0.2° |
NAG | CAS | CAX | CAT | 129.0° | 119.5° |
NAG | CAS | CAX | H14 | 115.5° | 120.1° |
NAG | CAS | CAX | NAW | 177.1° | 174.6° |
CAS | NAG | C4 | N3 | 4.4° | 0.2° |
NAG | CAS | CAT | H14 | 117.7° | 120.2° |
NAG | CAS | CAT | CAU | 173.1° | 178.4° |
NAG | CAS | CAX | H6 | 57.7° | 54.8° |
NAG | CAS | CAX | H7 | 63.4° | 65.6° |
NAG | CAS | CAT | H12 | 67.4° | 58.7° |
NAG | CAS | CAT | H13 | 53.6° | 61.5° |
CAS | CAX | NAW | H6 | 119.5° | 119.8° |
CAS | CAX | NAW | H7 | 119.4° | 119.8° |
CAX | CAS | CAT | H14 | 115.2° | 120.1° |
CAS | CAX | NAW | CAV | 56.3° | 53.6° |
CAS | CAX | NAW | CBA | 125.6° | 126.2° |
CAX | CAS | CAT | CAU | 59.8° | 61.9° |
CAS | CAX | H6 | H7 | 121.7° | 120.3° |
CAX | CAS | CAT | H12 | 59.7° | 178.4° |
CAX | CAS | CAT | H13 | 179.3° | 58.2° |
NAW | CAX | CAS | CAT | 53.8° | 55.1° |
CAX | NAW | CAV | CBA | 178.3° | 179.8° |
CAX | NAW | CBA | CBB | 2.4° | 5.6° |
CAX | NAW | CAV | CAU | 64.4° | 53.3° |
CAX | NAW | CBA | OBC | 178.4° | 174.3° |
NAW | CAX | H6 | H7 | 121.7° | 120.4° |
CAX | NAW | CAV | H8 | 176.0° | 173.2° |
CAX | NAW | CAV | H9 | 55.2° | 66.5° |
NAW | CAX | CAS | H14 | 61.7° | 65.3° |
C4 | N3 | C2 | N1 | 0.1° | 0.1° |
C4 | N3 | C2 | H15 | 179.9° | 180.0° |
N1 | C2 | N3 | H15 | 180.0° | 179.9° |
CAS | CAT | CAU | H12 | 119.5° | 119.6° |
CAS | CAT | CAU | H13 | 119.5° | 120.4° |
CAS | CAT | CAU | CAV | 65.2° | 61.7° |
CAT | CAS | CAX | H6 | 173.3° | 64.7° |
CAT | CAS | CAX | H7 | 65.6° | 174.9° |
CAS | CAT | CAU | H10 | 175.1° | 58.2° |
CAS | CAT | CAU | H11 | 54.6° | 178.3° |
CAS | CAT | H12 | H13 | 121.5° | 120.4° |
NAW | CAV | CAU | CAT | 66.1° | 54.6° |
CAV | NAW | CBA | CBB | 175.7° | 174.6° |
NAW | CAV | CAU | H8 | 119.6° | 119.9° |
NAW | CAV | CAU | H9 | 119.6° | 119.8° |
CAV | NAW | CBA | OBC | 0.3° | 5.4° |
CAV | NAW | CAX | H6 | 175.7° | 66.2° |
CAV | NAW | CAX | H7 | 63.2° | 173.4° |
NAW | CAV | H8 | H9 | 121.2° | 120.3° |
NAW | CAV | CAU | H10 | 174.1° | 65.3° |
NAW | CAV | CAU | H11 | 53.6° | 174.6° |
NAW | CBA | CBB | OBC | 176.1° | 179.9° |
NAW | CBA | CBB | CBD | 154.3° | 174.8° |
CBA | NAW | CAV | CAU | 117.3° | 126.5° |
NAW | CBA | CBB | H4 | 25.6° | 5.2° |
CBA | NAW | CAX | H6 | 6.2° | 114.1° |
CBA | NAW | CAX | H7 | 114.9° | 6.4° |
CBA | NAW | CAV | H8 | 2.3° | 6.6° |
CBA | NAW | CAV | H9 | 123.1° | 113.7° |
CAT | CAU | CAV | H10 | 119.7° | 119.9° |
CAT | CAU | CAV | H11 | 119.7° | 120.0° |
CAT | CAU | CAV | H8 | 174.3° | 174.5° |
CAT | CAU | CAV | H9 | 53.5° | 65.2° |
CAT | CAU | H10 | H11 | 120.8° | 120.1° |
CAU | CAT | H12 | H13 | 121.6° | 120.0° |
CAU | CAT | CAS | H14 | 55.4° | 58.2° |
CBA | CBB | CBD | H4 | 180.0° | 180.0° |
CBA | CBB | CBD | H1 | 0.0° | 0.0° |
CBA | CBB | CBD | H2 | 180.0° | 180.0° |
CBD | CBB | CBA | OBC | 29.6° | 5.2° |
CBB | CBD | H1 | H2 | 180.0° | 180.0° |
CAU | CAV | H8 | H9 | 121.1° | 120.3° |
CAV | CAU | H10 | H11 | 120.8° | 120.1° |
CAV | CAU | CAT | H12 | 54.3° | 178.7° |
CAV | CAU | CAT | H13 | 175.4° | 58.7° |
OBC | CBA | CBB | H4 | 150.5° | 174.8° |
H1 | CBD | CBB | H4 | 180.0° | 180.0° |
H2 | CBD | CBB | H4 | 0.0° | 0.0° |
H6 | CAX | CAS | H14 | 57.8° | 174.9° |
H7 | CAX | CAS | H14 | 178.9° | 54.5° |
H8 | CAV | CAU | H10 | 54.5° | 54.5° |
H8 | CAV | CAU | H11 | 66.0° | 65.5° |
H9 | CAV | CAU | H10 | 66.3° | 174.9° |
H9 | CAV | CAU | H11 | 173.2° | 54.8° |
H10 | CAU | CAT | H12 | 65.4° | 61.4° |
H10 | CAU | CAT | H13 | 55.6° | 178.6° |
H11 | CAU | CAT | H12 | 174.1° | 58.7° |
H11 | CAU | CAT | H13 | 64.9° | 61.3° |
H12 | CAT | CAS | H14 | 174.8° | 61.5° |
H13 | CAT | CAS | H14 | 64.1° | 178.3° |
H18 | CAO | CAP | H19 | 0.4° | 0.0° |
H19 | CAP | CAQ | H20 | 0.2° | 0.0° |
H20 | CAQ | CAR | H21 | 0.2° | 0.0° |
H22 | CAZ | H23 | H24 | 120.0° | 120.0° |