558
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NAI | NAH | sing | 1.29Å | 1.47Å | Aromatic |
NAI | CAJ | doub | 1.31Å | 1.39Å | Aromatic |
CBC | CAJ | sing | 1.51Å | 1.55Å | |
NAH | CAG | doub | 1.30Å | 1.37Å | Aromatic |
CAJ | NAA | sing | 1.35Å | 1.37Å | Aromatic |
CAG | NAA | sing | 1.37Å | 1.36Å | Aromatic |
CAG | CAF | sing | 1.50Å | 1.43Å | |
NAA | CAB | sing | 1.40Å | 1.36Å | |
CBB | CAF | sing | 1.53Å | 1.59Å | |
CAK | CAB | doub | 1.38Å | 1.42Å | Aromatic |
CAK | CAL | sing | 1.38Å | 1.45Å | Aromatic |
CAF | CAE | sing | 1.54Å | 1.51Å | |
CAB | CAC | sing | 1.40Å | 1.39Å | Aromatic |
CAL | CAM | doub | 1.39Å | 1.40Å | Aromatic |
CAE | NAD | sing | 1.45Å | 1.47Å | |
CAC | NAD | sing | 1.39Å | 1.38Å | |
CAC | CAN | doub | 1.38Å | 1.42Å | Aromatic |
CAM | CAN | sing | 1.39Å | 1.43Å | Aromatic |
CAM | CAO | sing | 1.48Å | 1.47Å | |
NAD | CAP | sing | 1.40Å | 1.39Å | |
CAQ | CAO | doub | 1.39Å | 1.40Å | Aromatic |
CAQ | NAR | sing | 1.32Å | 1.50Å | Aromatic |
CAO | CAU | sing | 1.40Å | 1.41Å | Aromatic |
CAP | CAV | doub | 1.39Å | 1.37Å | Aromatic |
CAP | CAZ | sing | 1.39Å | 1.42Å | Aromatic |
NAR | CAS | doub | 1.32Å | 1.34Å | Aromatic |
CAU | CAT | doub | 1.38Å | 1.42Å | Aromatic |
CAV | CAW | sing | 1.38Å | 1.36Å | Aromatic |
CAZ | CAY | doub | 1.38Å | 1.37Å | Aromatic |
CAS | CAT | sing | 1.39Å | 1.36Å | Aromatic |
CAS | NBA | sing | 1.39Å | 1.37Å | |
CAW | CAX | doub | 1.38Å | 1.36Å | Aromatic |
CAY | CAX | sing | 1.38Å | 1.34Å | Aromatic |
CAX | CLB | sing | 1.74Å | 1.77Å | |
CAU | H1 | sing | 1.08Å | 1.08Å | |
CAT | H2 | sing | 1.08Å | 1.08Å | |
NBA | H3 | sing | 0.97Å | 1.00Å | |
NBA | H4 | sing | 0.97Å | 1.00Å | |
CAQ | H5 | sing | 1.08Å | 1.08Å | |
CAN | H6 | sing | 1.08Å | 1.08Å | |
CAL | H7 | sing | 1.08Å | 1.08Å | |
CAK | H8 | sing | 1.08Å | 1.08Å | |
CBC | H9 | sing | 1.09Å | 1.10Å | |
CBC | H10 | sing | 1.09Å | 1.10Å | |
CBC | H11 | sing | 1.09Å | 1.10Å | |
CAF | H12 | sing | 1.09Å | 1.10Å | |
CBB | H13 | sing | 1.09Å | 1.10Å | |
CBB | H14 | sing | 1.09Å | 1.10Å | |
CBB | H15 | sing | 1.09Å | 1.10Å | |
CAE | H16 | sing | 1.09Å | 1.10Å | |
CAE | H17 | sing | 1.09Å | 1.10Å | |
CAV | H18 | sing | 1.08Å | 1.08Å | |
CAW | H19 | sing | 1.08Å | 1.08Å | |
CAY | H20 | sing | 1.08Å | 1.08Å | |
CAZ | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
NAH | NAI | CAJ | 106.8° | 110.0° |
NAI | NAH | CAG | 103.6° | 109.8° |
NAI | CAJ | CBC | 124.8° | 126.6° |
NAI | CAJ | NAA | 109.4° | 106.8° |
CBC | CAJ | NAA | 125.8° | 126.6° |
CAJ | CBC | H9 | 109.5° | 109.4° |
CAJ | CBC | H10 | 109.5° | 109.5° |
CAJ | CBC | H11 | 109.5° | 109.5° |
NAH | CAG | NAA | 113.0° | 107.0° |
NAH | CAG | CAF | 123.6° | 129.0° |
CAJ | NAA | CAG | 107.2° | 106.5° |
CAJ | NAA | CAB | 133.4° | 130.7° |
NAA | CAG | CAF | 123.3° | 124.0° |
CAG | NAA | CAB | 119.4° | 122.8° |
CAG | CAF | CBB | 111.9° | 109.4° |
CAG | CAF | CAE | 110.5° | 109.6° |
CAG | CAF | H12 | 110.6° | 109.5° |
NAA | CAB | CAK | 118.8° | 122.2° |
NAA | CAB | CAC | 120.5° | 117.2° |
CBB | CAF | CAE | 105.8° | 109.4° |
CBB | CAF | H12 | 108.4° | 109.4° |
CAF | CBB | H13 | 109.5° | 109.4° |
CAF | CBB | H14 | 109.5° | 109.5° |
CAF | CBB | H15 | 109.5° | 109.5° |
CAB | CAK | CAL | 119.8° | 119.8° |
CAK | CAB | CAC | 120.8° | 120.5° |
CAB | CAK | H8 | 120.1° | 120.1° |
CAK | CAL | CAM | 119.3° | 120.1° |
CAK | CAL | H7 | 120.4° | 119.9° |
CAL | CAK | H8 | 120.0° | 120.1° |
CAF | CAE | NAD | 111.3° | 108.7° |
CAE | CAF | H12 | 109.5° | 109.4° |
CAF | CAE | H16 | 109.0° | 109.6° |
CAF | CAE | H17 | 109.0° | 109.5° |
CAB | CAC | NAD | 123.5° | 118.6° |
CAB | CAC | CAN | 119.3° | 119.8° |
CAL | CAM | CAN | 119.4° | 120.1° |
CAL | CAM | CAO | 121.9° | 119.9° |
CAM | CAL | H7 | 120.4° | 119.9° |
CAE | NAD | CAC | 120.8° | 123.2° |
CAE | NAD | CAP | 120.3° | 117.8° |
NAD | CAE | H16 | 109.0° | 109.2° |
NAD | CAE | H17 | 109.0° | 110.2° |
NAD | CAC | CAN | 117.2° | 121.7° |
CAC | NAD | CAP | 117.9° | 118.9° |
CAC | CAN | CAM | 121.2° | 119.7° |
CAC | CAN | H6 | 119.4° | 120.1° |
CAN | CAM | CAO | 118.7° | 120.0° |
CAM | CAN | H6 | 119.5° | 120.2° |
CAM | CAO | CAQ | 119.8° | 120.4° |
CAM | CAO | CAU | 121.0° | 120.5° |
NAD | CAP | CAV | 123.1° | 120.0° |
NAD | CAP | CAZ | 120.7° | 120.1° |
CAO | CAQ | NAR | 117.7° | 120.7° |
CAQ | CAO | CAU | 119.2° | 119.0° |
CAO | CAQ | H5 | 121.1° | 119.6° |
CAQ | NAR | CAS | 119.1° | 121.8° |
NAR | CAQ | H5 | 121.1° | 119.7° |
CAO | CAU | CAT | 121.5° | 118.4° |
CAO | CAU | H1 | 119.3° | 120.8° |
CAV | CAP | CAZ | 116.2° | 119.9° |
CAP | CAV | CAW | 121.2° | 119.9° |
CAP | CAV | H18 | 119.4° | 120.0° |
CAP | CAZ | CAY | 122.0° | 119.9° |
CAP | CAZ | H21 | 119.0° | 120.1° |
NAR | CAS | CAT | 123.9° | 120.8° |
NAR | CAS | NBA | 119.0° | 119.6° |
CAU | CAT | CAS | 118.5° | 119.2° |
CAT | CAU | H1 | 119.3° | 120.8° |
CAU | CAT | H2 | 120.7° | 120.4° |
CAV | CAW | CAX | 120.1° | 120.0° |
CAW | CAV | H18 | 119.4° | 120.0° |
CAV | CAW | H19 | 120.0° | 120.0° |
CAZ | CAY | CAX | 118.2° | 120.0° |
CAZ | CAY | H20 | 120.9° | 120.0° |
CAY | CAZ | H21 | 119.0° | 120.0° |
CAT | CAS | NBA | 116.8° | 119.6° |
CAS | CAT | H2 | 120.8° | 120.4° |
CAS | NBA | H3 | 109.5° | 120.0° |
CAS | NBA | H4 | 109.4° | 120.1° |
CAW | CAX | CAY | 121.9° | 120.1° |
CAW | CAX | CLB | 121.9° | 119.9° |
CAX | CAW | H19 | 120.0° | 120.0° |
CAY | CAX | CLB | 115.8° | 119.9° |
CAX | CAY | H20 | 120.9° | 120.0° |
H3 | NBA | H4 | 109.4° | 119.9° |
H9 | CBC | H10 | 109.5° | 109.4° |
H9 | CBC | H11 | 109.4° | 109.5° |
H10 | CBC | H11 | 109.4° | 109.5° |
H13 | CBB | H14 | 109.5° | 109.5° |
H13 | CBB | H15 | 109.5° | 109.5° |
H14 | CBB | H15 | 109.5° | 109.5° |
H16 | CAE | H17 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAH | NAI | CAJ | CBC | 178.9° | 179.8° |
NAH | NAI | CAJ | NAA | 1.4° | 0.1° |
NAI | NAH | CAG | NAA | 1.3° | 0.3° |
NAI | NAH | CAG | CAF | 178.7° | 179.4° |
NAI | CAJ | CBC | NAA | 177.1° | 179.9° |
CAJ | NAI | NAH | CAG | 1.6° | 0.1° |
NAI | CAJ | NAA | CAG | 0.6° | 0.3° |
NAI | CAJ | NAA | CAB | 179.3° | 179.5° |
NAI | CAJ | CBC | H9 | 0.0° | 90.0° |
NAI | CAJ | CBC | H10 | 120.0° | 29.9° |
NAI | CAJ | CBC | H11 | 120.0° | 150.0° |
CBC | CAJ | NAA | CAG | 178.1° | 179.7° |
CBC | CAJ | NAA | CAB | 3.2° | 0.6° |
CAJ | CBC | H9 | H10 | 120.0° | 119.9° |
CAJ | CBC | H9 | H11 | 120.0° | 120.0° |
CAJ | CBC | H10 | H11 | 120.0° | 120.0° |
NAH | CAG | NAA | CAJ | 0.5° | 0.4° |
NAH | CAG | NAA | CAF | 177.4° | 179.7° |
NAH | CAG | NAA | CAB | 178.4° | 179.4° |
NAH | CAG | CAF | CBB | 13.7° | 129.7° |
NAH | CAG | CAF | CAE | 103.9° | 110.3° |
NAH | CAG | CAF | H12 | 134.7° | 9.8° |
CAJ | NAA | CAG | CAB | 178.9° | 179.8° |
CAJ | NAA | CAG | CAF | 178.0° | 179.3° |
CAJ | NAA | CAB | CAK | 49.7° | 47.6° |
CAJ | NAA | CAB | CAC | 131.6° | 135.2° |
NAA | CAJ | CBC | H9 | 177.1° | 90.1° |
NAA | CAJ | CBC | H10 | 62.8° | 150.0° |
NAA | CAJ | CBC | H11 | 57.1° | 30.0° |
NAA | CAG | CAF | CBB | 169.1° | 49.9° |
CAG | NAA | CAB | CAK | 131.7° | 132.7° |
NAA | CAG | CAF | CAE | 73.3° | 70.1° |
CAG | NAA | CAB | CAC | 47.0° | 44.6° |
NAA | CAG | CAF | H12 | 48.1° | 169.9° |
CAF | CAG | NAA | CAB | 1.0° | 0.9° |
CAG | CAF | CBB | CAE | 120.3° | 120.1° |
CAG | CAF | CBB | H12 | 122.3° | 120.0° |
CAG | CAF | CAE | H12 | 122.1° | 120.1° |
CAG | CAF | CAE | NAD | 55.0° | 42.5° |
CAG | CAF | CBB | H13 | 180.0° | 60.0° |
CAG | CAF | CBB | H14 | 60.0° | 180.0° |
CAG | CAF | CBB | H15 | 60.0° | 60.0° |
CAG | CAF | CAE | H16 | 65.3° | 161.8° |
CAG | CAF | CAE | H17 | 175.2° | 77.9° |
NAA | CAB | CAK | CAC | 178.7° | 177.2° |
NAA | CAB | CAK | CAL | 179.5° | 176.8° |
NAA | CAB | CAC | NAD | 1.6° | 4.1° |
NAA | CAB | CAC | CAN | 176.1° | 176.1° |
NAA | CAB | CAK | H8 | 0.5° | 4.1° |
CBB | CAF | CAE | H12 | 116.6° | 119.9° |
CBB | CAF | CAE | NAD | 176.2° | 77.5° |
CAF | CBB | H13 | H14 | 120.0° | 120.0° |
CAF | CBB | H13 | H15 | 120.0° | 120.0° |
CAF | CBB | H14 | H15 | 120.0° | 120.0° |
CBB | CAF | CAE | H16 | 55.9° | 41.8° |
CBB | CAF | CAE | H17 | 63.5° | 162.1° |
CAB | CAK | CAL | H8 | 180.0° | 179.2° |
CAB | CAK | CAL | CAM | 5.1° | 0.5° |
CAK | CAB | CAC | NAD | 179.7° | 178.6° |
CAK | CAB | CAC | CAN | 2.5° | 1.2° |
CAB | CAK | CAL | H7 | 174.9° | 179.6° |
CAL | CAK | CAB | CAC | 1.8° | 0.4° |
CAK | CAL | CAM | H7 | 180.0° | 180.0° |
CAK | CAL | CAM | CAN | 3.9° | 0.6° |
CAK | CAL | CAM | CAO | 178.3° | 179.1° |
CAF | CAE | NAD | H16 | 120.3° | 119.5° |
CAF | CAE | NAD | H17 | 120.3° | 120.1° |
CAF | CAE | NAD | CAC | 23.6° | 42.7° |
CAF | CAE | NAD | CAP | 167.9° | 137.4° |
CAE | CAF | CBB | H13 | 59.7° | 179.8° |
CAE | CAF | CBB | H14 | 60.3° | 59.9° |
CAE | CAF | CBB | H15 | 179.7° | 60.1° |
CAF | CAE | H16 | H17 | 119.1° | 120.2° |
CAB | CAC | NAD | CAE | 61.7° | 77.5° |
CAB | CAC | NAD | CAN | 177.8° | 179.8° |
CAB | CAC | CAN | CAM | 3.7° | 1.1° |
CAB | CAC | NAD | CAP | 129.6° | 102.6° |
CAB | CAC | CAN | H6 | 176.3° | 179.0° |
CAC | CAB | CAK | H8 | 178.2° | 178.8° |
CAL | CAM | CAN | CAC | 0.5° | 0.2° |
CAL | CAM | CAN | CAO | 177.9° | 179.7° |
CAL | CAM | CAO | CAQ | 20.0° | 179.7° |
CAL | CAM | CAO | CAU | 160.5° | 0.7° |
CAL | CAM | CAN | H6 | 179.5° | 179.9° |
CAM | CAL | CAK | H8 | 174.9° | 179.7° |
CAE | NAD | CAC | CAP | 168.7° | 179.8° |
CAE | NAD | CAC | CAN | 116.1° | 102.7° |
CAE | NAD | CAP | CAV | 171.8° | 174.2° |
CAE | NAD | CAP | CAZ | 9.8° | 6.1° |
NAD | CAE | CAF | H12 | 67.1° | 162.7° |
NAD | CAE | H16 | H17 | 119.2° | 120.8° |
NAD | CAC | CAN | CAM | 178.4° | 178.7° |
CAC | NAD | CAP | CAV | 19.4° | 5.9° |
CAC | NAD | CAP | CAZ | 158.9° | 173.7° |
NAD | CAC | CAN | H6 | 1.6° | 1.2° |
CAC | NAD | CAE | H16 | 143.9° | 76.7° |
CAC | NAD | CAE | H17 | 96.6° | 162.8° |
CAC | CAN | CAM | H6 | 180.0° | 180.0° |
CAC | CAN | CAM | CAO | 177.4° | 179.9° |
CAN | CAC | NAD | CAP | 52.7° | 77.2° |
CAN | CAM | CAO | CAQ | 157.8° | 0.0° |
CAN | CAM | CAO | CAU | 21.7° | 179.6° |
CAN | CAM | CAL | H7 | 176.1° | 179.4° |
CAM | CAO | CAQ | CAU | 179.5° | 179.6° |
CAM | CAO | CAQ | NAR | 178.2° | 180.0° |
CAM | CAO | CAU | CAT | 178.2° | 180.0° |
CAM | CAO | CAU | H1 | 1.8° | 0.2° |
CAM | CAO | CAQ | H5 | 1.8° | 0.4° |
CAO | CAM | CAN | H6 | 2.6° | 0.1° |
CAO | CAM | CAL | H7 | 1.7° | 0.8° |
NAD | CAP | CAV | CAZ | 178.4° | 179.7° |
NAD | CAP | CAV | CAW | 178.9° | 180.0° |
NAD | CAP | CAZ | CAY | 178.9° | 179.8° |
CAP | NAD | CAE | H16 | 47.7° | 103.1° |
CAP | NAD | CAE | H17 | 71.8° | 17.4° |
NAD | CAP | CAV | H18 | 1.2° | 0.1° |
NAD | CAP | CAZ | H21 | 1.1° | 0.0° |
CAO | CAQ | NAR | H5 | 180.0° | 179.5° |
CAO | CAQ | NAR | CAS | 2.5° | 0.2° |
CAQ | CAO | CAU | CAT | 1.3° | 0.4° |
CAQ | CAO | CAU | H1 | 178.6° | 179.8° |
NAR | CAQ | CAO | CAU | 1.4° | 0.4° |
CAQ | NAR | CAS | CAT | 3.7° | 0.1° |
CAQ | NAR | CAS | NBA | 178.1° | 180.0° |
CAO | CAU | CAT | H1 | 180.0° | 179.8° |
CAO | CAU | CAT | CAS | 2.3° | 0.3° |
CAO | CAU | CAT | H2 | 177.7° | 179.8° |
CAU | CAO | CAQ | H5 | 178.7° | 180.0° |
CAP | CAV | CAW | H18 | 180.0° | 179.9° |
CAV | CAP | CAZ | CAY | 2.6° | 0.5° |
CAP | CAV | CAW | CAX | 1.5° | 0.0° |
CAP | CAV | CAW | H19 | 178.5° | 179.9° |
CAV | CAP | CAZ | H21 | 177.4° | 179.7° |
CAZ | CAP | CAV | CAW | 2.7° | 0.3° |
CAP | CAZ | CAY | H21 | 180.0° | 179.8° |
CAP | CAZ | CAY | CAX | 1.8° | 0.5° |
CAZ | CAP | CAV | H18 | 177.2° | 179.8° |
CAP | CAZ | CAY | H20 | 178.2° | 179.7° |
NAR | CAS | CAT | CAU | 3.6° | 0.1° |
NAR | CAS | CAT | NBA | 174.6° | 179.9° |
NAR | CAS | CAT | H2 | 176.4° | 180.0° |
NAR | CAS | NBA | H3 | 0.0° | 180.0° |
NAR | CAS | NBA | H4 | 120.0° | 0.0° |
CAS | NAR | CAQ | H5 | 177.5° | 179.8° |
CAU | CAT | CAS | H2 | 180.0° | 179.9° |
CAU | CAT | CAS | NBA | 178.1° | 180.0° |
CAV | CAW | CAX | H19 | 180.0° | 180.0° |
CAV | CAW | CAX | CAY | 6.3° | 0.0° |
CAV | CAW | CAX | CLB | 178.7° | 180.0° |
CAZ | CAY | CAX | CAW | 6.3° | 0.2° |
CAZ | CAY | CAX | H20 | 180.0° | 179.9° |
CAZ | CAY | CAX | CLB | 179.1° | 179.8° |
CAS | CAT | CAU | H1 | 177.7° | 180.0° |
CAT | CAS | NBA | H3 | 174.8° | 0.1° |
CAT | CAS | NBA | H4 | 54.8° | 179.9° |
NBA | CAS | CAT | H2 | 1.9° | 0.1° |
CAS | NBA | H3 | H4 | 120.0° | 180.0° |
CAW | CAX | CAY | CLB | 172.9° | 180.0° |
CAX | CAW | CAV | H18 | 178.5° | 179.9° |
CAW | CAX | CAY | H20 | 173.7° | 179.9° |
CAY | CAX | CAW | H19 | 173.7° | 180.0° |
CAX | CAY | CAZ | H21 | 178.2° | 179.7° |
CLB | CAX | CAW | H19 | 1.3° | 0.1° |
CLB | CAX | CAY | H20 | 0.8° | 0.1° |
H1 | CAU | CAT | H2 | 2.3° | 0.1° |
H7 | CAL | CAK | H8 | 5.1° | 0.4° |
H9 | CBC | H10 | H11 | 120.0° | 120.0° |
H12 | CAF | CBB | H13 | 57.7° | 60.0° |
H12 | CAF | CBB | H14 | 177.7° | 60.0° |
H12 | CAF | CBB | H15 | 62.3° | 180.0° |
H12 | CAF | CAE | H16 | 172.6° | 78.1° |
H12 | CAF | CAE | H17 | 53.1° | 42.2° |
H13 | CBB | H14 | H15 | 120.0° | 120.0° |
H18 | CAV | CAW | H19 | 1.4° | 0.0° |
H20 | CAY | CAZ | H21 | 1.8° | 0.2° |