AQ5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
N3 | C4 | sing | 1.33Å | 1.37Å | Aromatic |
N1 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
CAC | CAB | doub | 1.36Å | 1.33Å | Aromatic |
CAC | NAD | sing | 1.36Å | 1.34Å | Aromatic |
C4 | CAB | sing | 1.48Å | 1.40Å | |
C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
CAB | CAF | sing | 1.47Å | 1.42Å | Aromatic |
NAD | CAE | sing | 1.38Å | 1.33Å | Aromatic |
CAF | CAE | doub | 1.40Å | 1.41Å | Aromatic |
CAF | CAG | sing | 1.40Å | 1.41Å | Aromatic |
CAE | NAJ | sing | 1.33Å | 1.35Å | Aromatic |
CAM | CAL | sing | 1.53Å | 1.52Å | |
CAM | CAN | sing | 1.53Å | 1.53Å | |
CAL | NAK | sing | 1.47Å | 1.50Å | |
NAJ | CAI | doub | 1.32Å | 1.32Å | Aromatic |
CAG | NAK | sing | 1.39Å | 1.41Å | |
CAG | CAH | doub | 1.39Å | 1.41Å | Aromatic |
NAK | CAP | sing | 1.47Å | 1.52Å | |
CAN | CAO | sing | 1.53Å | 1.52Å | |
CAI | CAH | sing | 1.38Å | 1.40Å | Aromatic |
CAV | CAO | sing | 1.53Å | 1.55Å | |
CAV | CAW | sing | 1.53Å | 1.51Å | |
CAP | CAO | sing | 1.53Å | 1.56Å | |
CAO | NAZ | sing | 1.47Å | 1.51Å | |
CAW | CAX | sing | 1.53Å | 1.54Å | |
NAZ | CAY | sing | 1.47Å | 1.47Å | |
CAX | CAY | sing | 1.53Å | 1.50Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
CAV | H3 | sing | 1.09Å | 1.10Å | |
CAV | H4 | sing | 1.09Å | 1.10Å | |
CAW | H5 | sing | 1.09Å | 1.10Å | |
CAW | H6 | sing | 1.09Å | 1.10Å | |
CAX | H7 | sing | 1.09Å | 1.10Å | |
CAX | H8 | sing | 1.09Å | 1.10Å | |
CAY | H9 | sing | 1.09Å | 1.10Å | |
CAY | H10 | sing | 1.09Å | 1.10Å | |
NAZ | H11 | sing | 1.01Å | 1.00Å | |
CAP | H13 | sing | 1.09Å | 1.10Å | |
CAP | H14 | sing | 1.09Å | 1.10Å | |
CAN | H15 | sing | 1.09Å | 1.10Å | |
CAN | H16 | sing | 1.09Å | 1.10Å | |
CAM | H17 | sing | 1.09Å | 1.10Å | |
CAM | H18 | sing | 1.09Å | 1.10Å | |
CAL | H19 | sing | 1.09Å | 1.10Å | |
CAL | H20 | sing | 1.09Å | 1.10Å | |
CAH | H21 | sing | 1.08Å | 1.08Å | |
CAI | H22 | sing | 1.08Å | 1.08Å | |
NAD | H23 | sing | 0.97Å | 1.00Å | |
CAC | H24 | sing | 1.08Å | 1.08Å | |
C2 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N3 | C2 | N1 | 123.6° | 121.8° |
C2 | N3 | C4 | 120.4° | 120.7° |
N3 | C2 | H25 | 118.2° | 119.1° |
C2 | N1 | C6 | 119.4° | 121.1° |
N1 | C2 | H25 | 118.2° | 119.1° |
N3 | C4 | CAB | 123.5° | 120.6° |
N3 | C4 | C5 | 116.6° | 118.8° |
N1 | C6 | C5 | 119.0° | 119.2° |
N1 | C6 | H2 | 120.5° | 120.4° |
CAB | CAC | NAD | 110.6° | 109.7° |
CAC | CAB | C4 | 121.7° | 126.8° |
CAC | CAB | CAF | 106.8° | 106.5° |
CAB | CAC | H24 | 124.7° | 125.1° |
CAC | NAD | CAE | 109.5° | 110.4° |
CAC | NAD | H23 | 125.3° | 124.8° |
NAD | CAC | H24 | 124.7° | 125.2° |
CAB | C4 | C5 | 119.2° | 120.6° |
C4 | CAB | CAF | 131.2° | 126.7° |
C4 | C5 | C6 | 120.6° | 118.3° |
C4 | C5 | H1 | 119.7° | 120.8° |
C6 | C5 | H1 | 119.7° | 120.8° |
C5 | C6 | H2 | 120.5° | 120.4° |
CAB | CAF | CAE | 105.4° | 106.2° |
CAB | CAF | CAG | 137.9° | 134.2° |
NAD | CAE | CAF | 107.6° | 107.3° |
NAD | CAE | NAJ | 128.6° | 132.9° |
CAE | NAD | H23 | 125.3° | 124.8° |
CAE | CAF | CAG | 116.7° | 119.5° |
CAF | CAE | NAJ | 123.8° | 119.8° |
CAF | CAG | NAK | 125.8° | 121.0° |
CAF | CAG | CAH | 117.4° | 117.9° |
CAE | NAJ | CAI | 120.8° | 121.9° |
CAL | CAM | CAN | 111.4° | 109.2° |
CAM | CAL | NAK | 109.9° | 109.6° |
CAL | CAM | H17 | 109.0° | 109.5° |
CAL | CAM | H18 | 109.0° | 109.5° |
CAM | CAL | H19 | 109.4° | 109.4° |
CAM | CAL | H20 | 109.4° | 109.5° |
CAM | CAN | CAO | 110.1° | 109.2° |
CAM | CAN | H15 | 109.3° | 109.5° |
CAM | CAN | H16 | 109.3° | 109.6° |
CAN | CAM | H17 | 109.0° | 109.5° |
CAN | CAM | H18 | 109.0° | 109.5° |
CAL | NAK | CAG | 116.4° | 111.0° |
CAL | NAK | CAP | 116.6° | 111.2° |
NAK | CAL | H19 | 109.4° | 109.5° |
NAK | CAL | H20 | 109.4° | 109.5° |
NAJ | CAI | CAH | 119.2° | 121.6° |
NAJ | CAI | H22 | 120.4° | 119.3° |
NAK | CAG | CAH | 116.5° | 121.1° |
CAG | NAK | CAP | 121.0° | 111.0° |
CAG | CAH | CAI | 122.2° | 119.3° |
CAG | CAH | H21 | 118.9° | 120.3° |
NAK | CAP | CAO | 117.5° | 109.5° |
NAK | CAP | H13 | 107.4° | 109.5° |
NAK | CAP | H14 | 107.4° | 109.5° |
CAN | CAO | CAV | 111.1° | 109.4° |
CAN | CAO | CAP | 111.5° | 109.3° |
CAN | CAO | NAZ | 104.2° | 109.5° |
CAO | CAN | H15 | 109.3° | 109.5° |
CAO | CAN | H16 | 109.3° | 109.6° |
CAI | CAH | H21 | 118.9° | 120.4° |
CAH | CAI | H22 | 120.4° | 119.2° |
CAO | CAV | CAW | 108.8° | 109.3° |
CAV | CAO | CAP | 110.3° | 109.4° |
CAV | CAO | NAZ | 108.6° | 109.6° |
CAO | CAV | H3 | 109.7° | 109.5° |
CAO | CAV | H4 | 109.6° | 109.5° |
CAV | CAW | CAX | 108.0° | 109.2° |
CAW | CAV | H3 | 109.6° | 109.5° |
CAW | CAV | H4 | 109.6° | 109.5° |
CAV | CAW | H5 | 109.8° | 109.5° |
CAV | CAW | H6 | 109.9° | 109.5° |
CAP | CAO | NAZ | 111.0° | 109.5° |
CAO | CAP | H13 | 107.4° | 109.4° |
CAO | CAP | H14 | 107.4° | 109.4° |
CAO | NAZ | CAY | 110.6° | 111.2° |
CAO | NAZ | H11 | 109.2° | 111.0° |
CAW | CAX | CAY | 108.1° | 109.3° |
CAX | CAW | H5 | 109.8° | 109.6° |
CAX | CAW | H6 | 109.8° | 109.5° |
CAW | CAX | H7 | 109.8° | 109.5° |
CAW | CAX | H8 | 109.8° | 109.5° |
NAZ | CAY | CAX | 110.5° | 109.5° |
NAZ | CAY | H9 | 109.2° | 109.5° |
NAZ | CAY | H10 | 109.2° | 109.5° |
CAY | NAZ | H11 | 109.2° | 111.0° |
CAY | CAX | H7 | 109.8° | 109.5° |
CAY | CAX | H8 | 109.8° | 109.5° |
CAX | CAY | H9 | 109.2° | 109.5° |
CAX | CAY | H10 | 109.2° | 109.4° |
H3 | CAV | H4 | 109.5° | 109.6° |
H5 | CAW | H6 | 109.5° | 109.6° |
H7 | CAX | H8 | 109.5° | 109.6° |
H9 | CAY | H10 | 109.5° | 109.5° |
H13 | CAP | H14 | 109.5° | 109.5° |
H15 | CAN | H16 | 109.5° | 109.5° |
H17 | CAM | H18 | 109.4° | 109.6° |
H19 | CAL | H20 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N3 | C2 | N1 | H25 | 180.0° | 179.4° |
N3 | C2 | N1 | C6 | 0.6° | 0.3° |
C2 | N3 | C4 | CAB | 177.3° | 179.7° |
C2 | N3 | C4 | C5 | 6.6° | 0.5° |
N1 | C2 | N3 | C4 | 3.7° | 0.6° |
C2 | N1 | C6 | C5 | 0.7° | 0.0° |
C2 | N1 | C6 | H2 | 179.3° | 180.0° |
N3 | C4 | CAB | CAC | 34.8° | 130.5° |
N3 | C4 | CAB | C5 | 170.4° | 179.7° |
N3 | C4 | C5 | C6 | 6.8° | 0.3° |
N3 | C4 | CAB | CAF | 152.2° | 49.5° |
N3 | C4 | C5 | H1 | 173.2° | 179.7° |
C4 | N3 | C2 | H25 | 176.3° | 180.0° |
N1 | C6 | C5 | C4 | 4.0° | 0.0° |
N1 | C6 | C5 | H2 | 180.0° | 180.0° |
N1 | C6 | C5 | H1 | 176.0° | 180.0° |
C6 | N1 | C2 | H25 | 179.4° | 179.7° |
CAB | CAC | NAD | H24 | 180.0° | 180.0° |
CAC | CAB | C4 | CAF | 173.0° | 180.0° |
CAC | CAB | C4 | C5 | 135.6° | 49.2° |
CAB | CAC | NAD | CAE | 2.8° | 0.0° |
CAC | CAB | CAF | CAE | 2.0° | 0.0° |
CAC | CAB | CAF | CAG | 178.9° | 180.0° |
CAB | CAC | NAD | H23 | 177.2° | 180.0° |
NAD | CAC | CAB | C4 | 177.4° | 180.0° |
NAD | CAC | CAB | CAF | 2.9° | 0.0° |
CAC | NAD | CAE | H23 | 180.0° | 180.0° |
CAC | NAD | CAE | CAF | 1.4° | 0.0° |
CAC | NAD | CAE | NAJ | 179.8° | 180.0° |
CAB | C4 | C5 | C6 | 177.9° | 180.0° |
C4 | CAB | CAF | CAE | 175.7° | 180.0° |
C4 | CAB | CAF | CAG | 7.3° | 0.0° |
CAB | C4 | C5 | H1 | 2.1° | 0.0° |
C4 | CAB | CAC | H24 | 2.6° | 0.0° |
C4 | C5 | C6 | H1 | 180.0° | 180.0° |
C5 | C4 | CAB | CAF | 37.3° | 130.8° |
C4 | C5 | C6 | H2 | 176.0° | 180.0° |
CAB | CAF | CAE | NAD | 0.3° | 0.0° |
CAB | CAF | CAE | CAG | 177.7° | 180.0° |
CAB | CAF | CAE | NAJ | 178.5° | 180.0° |
CAB | CAF | CAG | NAK | 3.3° | 0.0° |
CAB | CAF | CAG | CAH | 177.3° | 179.7° |
CAF | CAB | CAC | H24 | 177.1° | 180.0° |
NAD | CAE | CAF | NAJ | 178.9° | 180.0° |
NAD | CAE | CAF | CAG | 178.1° | 180.0° |
NAD | CAE | NAJ | CAI | 178.7° | 179.7° |
CAE | NAD | CAC | H24 | 177.2° | 180.0° |
CAF | CAE | NAJ | CAI | 0.1° | 0.3° |
CAE | CAF | CAG | NAK | 173.4° | 180.0° |
CAE | CAF | CAG | CAH | 0.6° | 0.3° |
CAF | CAE | NAD | H23 | 178.6° | 180.0° |
CAG | CAF | CAE | NAJ | 0.8° | 0.0° |
CAF | CAG | NAK | CAL | 55.9° | 75.4° |
CAF | CAG | NAK | CAH | 174.1° | 179.7° |
CAF | CAG | NAK | CAP | 152.5° | 160.4° |
CAF | CAG | CAH | CAI | 0.4° | 0.3° |
CAF | CAG | CAH | H21 | 179.6° | 179.7° |
CAE | NAJ | CAI | CAH | 1.1° | 0.3° |
CAE | NAJ | CAI | H22 | 178.9° | 179.6° |
NAJ | CAE | NAD | H23 | 0.2° | 0.0° |
CAL | CAM | CAN | H17 | 120.3° | 119.9° |
CAL | CAM | CAN | H18 | 120.3° | 119.9° |
CAM | CAL | NAK | H19 | 120.1° | 120.0° |
CAM | CAL | NAK | H20 | 120.1° | 120.1° |
CAM | CAL | NAK | CAG | 162.7° | 174.2° |
CAM | CAL | NAK | CAP | 44.5° | 61.7° |
CAL | CAM | CAN | CAO | 64.8° | 57.7° |
CAL | CAM | CAN | H15 | 55.3° | 177.6° |
CAL | CAM | CAN | H16 | 175.1° | 62.3° |
CAL | CAM | H17 | H18 | 119.1° | 120.2° |
CAM | CAL | H19 | H20 | 119.8° | 119.9° |
CAN | CAM | CAL | NAK | 60.3° | 59.2° |
CAM | CAN | CAO | H15 | 120.1° | 119.9° |
CAM | CAN | CAO | H16 | 120.1° | 120.0° |
CAM | CAN | CAO | CAV | 73.2° | 62.1° |
CAM | CAN | CAO | CAP | 50.2° | 57.7° |
CAM | CAN | CAO | NAZ | 170.0° | 177.7° |
CAM | CAN | H15 | H16 | 119.7° | 120.2° |
CAN | CAM | H17 | H18 | 119.2° | 120.1° |
CAN | CAM | CAL | H19 | 179.6° | 179.2° |
CAN | CAM | CAL | H20 | 59.8° | 60.9° |
CAL | NAK | CAG | CAP | 151.6° | 124.2° |
CAL | NAK | CAG | CAH | 118.1° | 104.3° |
CAL | NAK | CAP | CAO | 33.9° | 61.7° |
CAL | NAK | CAP | H13 | 155.0° | 58.3° |
CAL | NAK | CAP | H14 | 87.3° | 178.3° |
NAK | CAL | CAM | H17 | 179.4° | 60.7° |
NAK | CAL | CAM | H18 | 60.0° | 179.1° |
NAK | CAL | H19 | H20 | 119.8° | 120.0° |
NAJ | CAI | CAH | CAG | 1.3° | 0.0° |
NAJ | CAI | CAH | H22 | 180.0° | 180.0° |
NAJ | CAI | CAH | H21 | 178.7° | 180.0° |
NAK | CAG | CAH | CAI | 175.0° | 180.0° |
CAG | NAK | CAP | CAO | 174.6° | 174.2° |
CAG | NAK | CAP | H13 | 53.4° | 65.9° |
CAG | NAK | CAP | H14 | 64.2° | 54.2° |
CAG | NAK | CAL | H19 | 42.6° | 54.2° |
CAG | NAK | CAL | H20 | 77.2° | 65.8° |
NAK | CAG | CAH | H21 | 5.0° | 0.0° |
CAH | CAG | NAK | CAP | 33.5° | 19.9° |
CAG | CAH | CAI | H21 | 180.0° | 180.0° |
CAG | CAH | CAI | H22 | 178.7° | 180.0° |
NAK | CAP | CAO | CAN | 36.1° | 59.2° |
NAK | CAP | CAO | CAV | 87.8° | 60.6° |
NAK | CAP | CAO | H13 | 121.2° | 120.0° |
NAK | CAP | CAO | H14 | 121.1° | 120.1° |
NAK | CAP | CAO | NAZ | 151.8° | 179.2° |
NAK | CAP | H13 | H14 | 116.3° | 120.1° |
CAP | NAK | CAL | H19 | 164.5° | 178.3° |
CAP | NAK | CAL | H20 | 75.6° | 58.4° |
CAN | CAO | CAV | CAP | 124.1° | 119.7° |
CAN | CAO | CAV | NAZ | 114.0° | 120.1° |
CAN | CAO | CAV | CAW | 173.7° | 179.2° |
CAN | CAO | CAP | NAZ | 115.7° | 120.0° |
CAN | CAO | NAZ | CAY | 177.4° | 178.3° |
CAN | CAO | CAV | H3 | 53.8° | 60.8° |
CAN | CAO | CAV | H4 | 66.4° | 59.3° |
CAN | CAO | NAZ | H11 | 62.5° | 54.1° |
CAN | CAO | CAP | H13 | 157.3° | 60.8° |
CAN | CAO | CAP | H14 | 85.0° | 179.3° |
CAO | CAN | H15 | H16 | 119.7° | 120.2° |
CAO | CAN | CAM | H17 | 174.9° | 62.3° |
CAO | CAN | CAM | H18 | 55.4° | 177.6° |
CAO | CAV | CAW | H3 | 119.9° | 119.9° |
CAO | CAV | CAW | H4 | 119.9° | 119.9° |
CAV | CAO | CAP | NAZ | 120.4° | 120.2° |
CAO | CAV | CAW | CAX | 61.6° | 57.6° |
CAV | CAO | NAZ | CAY | 58.8° | 61.7° |
CAO | CAV | H3 | H4 | 120.3° | 120.1° |
CAO | CAV | CAW | H5 | 178.6° | 177.6° |
CAO | CAV | CAW | H6 | 58.1° | 62.3° |
CAV | CAO | NAZ | H11 | 179.0° | 174.2° |
CAV | CAO | CAP | H13 | 33.3° | 179.4° |
CAV | CAO | CAP | H14 | 151.0° | 59.5° |
CAV | CAO | CAN | H15 | 166.7° | 57.8° |
CAV | CAO | CAN | H16 | 46.9° | 177.9° |
CAW | CAV | CAO | CAP | 62.2° | 61.1° |
CAW | CAV | CAO | NAZ | 59.7° | 59.1° |
CAV | CAW | CAX | H5 | 119.8° | 119.9° |
CAV | CAW | CAX | H6 | 119.8° | 119.8° |
CAV | CAW | CAX | CAY | 62.3° | 57.7° |
CAW | CAV | H3 | H4 | 120.3° | 120.1° |
CAV | CAW | H5 | H6 | 120.7° | 120.1° |
CAV | CAW | CAX | H7 | 57.5° | 62.3° |
CAV | CAW | CAX | H8 | 177.9° | 177.6° |
CAP | CAO | NAZ | CAY | 62.5° | 58.4° |
CAP | CAO | CAV | H3 | 177.9° | 58.9° |
CAP | CAO | CAV | H4 | 57.7° | 179.0° |
CAP | CAO | NAZ | H11 | 57.6° | 65.8° |
CAO | CAP | H13 | H14 | 116.4° | 119.9° |
CAP | CAO | CAN | H15 | 69.9° | 177.6° |
CAP | CAO | CAN | H16 | 170.3° | 62.3° |
CAO | NAZ | CAY | H11 | 120.2° | 124.1° |
CAO | NAZ | CAY | CAX | 61.1° | 61.7° |
NAZ | CAO | CAV | H3 | 60.3° | 179.0° |
NAZ | CAO | CAV | H4 | 179.5° | 60.8° |
CAO | NAZ | CAY | H9 | 59.1° | 178.3° |
CAO | NAZ | CAY | H10 | 178.7° | 58.3° |
NAZ | CAO | CAP | H13 | 87.1° | 59.2° |
NAZ | CAO | CAP | H14 | 30.6° | 60.7° |
NAZ | CAO | CAN | H15 | 49.9° | 62.4° |
NAZ | CAO | CAN | H16 | 69.9° | 57.8° |
CAW | CAX | CAY | NAZ | 62.0° | 59.2° |
CAW | CAX | CAY | H7 | 119.8° | 120.0° |
CAW | CAX | CAY | H8 | 119.8° | 119.9° |
CAX | CAW | CAV | H3 | 58.3° | 177.5° |
CAX | CAW | CAV | H4 | 178.5° | 62.3° |
CAX | CAW | H5 | H6 | 120.7° | 120.2° |
CAW | CAX | H7 | H8 | 120.6° | 120.1° |
CAW | CAX | CAY | H9 | 58.2° | 179.2° |
CAW | CAX | CAY | H10 | 177.9° | 60.8° |
NAZ | CAY | CAX | H9 | 120.2° | 120.0° |
NAZ | CAY | CAX | H10 | 120.2° | 120.0° |
NAZ | CAY | CAX | H7 | 57.8° | 60.8° |
NAZ | CAY | CAX | H8 | 178.2° | 179.1° |
NAZ | CAY | H9 | H10 | 119.5° | 120.0° |
CAY | CAX | CAW | H5 | 177.9° | 177.6° |
CAY | CAX | CAW | H6 | 57.5° | 62.2° |
CAY | CAX | H7 | H8 | 120.6° | 120.1° |
CAX | CAY | H9 | H10 | 119.5° | 120.0° |
CAX | CAY | NAZ | H11 | 178.7° | 174.2° |
H1 | C5 | C6 | H2 | 4.0° | 0.0° |
H3 | CAV | CAW | H5 | 61.4° | 62.5° |
H3 | CAV | CAW | H6 | 178.1° | 57.6° |
H4 | CAV | CAW | H5 | 58.7° | 57.7° |
H4 | CAV | CAW | H6 | 61.7° | 177.8° |
H5 | CAW | CAX | H7 | 62.3° | 57.6° |
H5 | CAW | CAX | H8 | 58.2° | 62.5° |
H6 | CAW | CAX | H7 | 177.3° | 177.9° |
H6 | CAW | CAX | H8 | 62.3° | 57.7° |
H7 | CAX | CAY | H9 | 178.0° | 59.3° |
H7 | CAX | CAY | H10 | 62.3° | 179.2° |
H8 | CAX | CAY | H9 | 61.6° | 60.9° |
H8 | CAX | CAY | H10 | 58.1° | 59.1° |
H9 | CAY | NAZ | H11 | 61.1° | 54.2° |
H10 | CAY | NAZ | H11 | 58.5° | 65.8° |
H15 | CAN | CAM | H17 | 65.1° | 57.6° |
H15 | CAN | CAM | H18 | 175.5° | 62.5° |
H16 | CAN | CAM | H17 | 54.8° | 177.8° |
H16 | CAN | CAM | H18 | 64.7° | 57.6° |
H17 | CAM | CAL | H19 | 59.3° | 59.3° |
H17 | CAM | CAL | H20 | 60.5° | 179.2° |
H18 | CAM | CAL | H19 | 60.1° | 60.9° |
H18 | CAM | CAL | H20 | 179.9° | 59.0° |
H21 | CAH | CAI | H22 | 1.3° | 0.0° |
H23 | NAD | CAC | H24 | 2.8° | 0.1° |