77X
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NAB | NAA | sing | 1.40Å | 1.24Å | Aromatic |
NAB | CAC | sing | 1.35Å | 1.34Å | Aromatic |
NAA | CAE | doub | 1.32Å | 1.34Å | Aromatic |
CAC | CAF | sing | 1.51Å | 1.52Å | |
CAC | CAD | doub | 1.35Å | 1.38Å | Aromatic |
CAO | CAN | doub | 1.38Å | 1.40Å | Aromatic |
CAO | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
CAF | CAG | sing | 1.53Å | 1.54Å | |
CAE | CAJ | sing | 1.48Å | 1.41Å | |
CAE | CAD | sing | 1.40Å | 1.38Å | Aromatic |
CAN | CAM | sing | 1.38Å | 1.39Å | Aromatic |
CAJ | CAK | doub | 1.39Å | 1.41Å | Aromatic |
CAD | CAI | sing | 1.51Å | 1.52Å | |
CAG | NAH | sing | 1.47Å | 1.48Å | |
CAM | CAL | doub | 1.38Å | 1.38Å | Aromatic |
OAQ | CAP | doub | 1.21Å | 1.23Å | |
CAK | CAL | sing | 1.38Å | 1.41Å | Aromatic |
NAH | CAI | sing | 1.47Å | 1.48Å | |
NAH | CAP | sing | 1.35Å | 1.33Å | |
CAP | CAR | sing | 1.51Å | 1.55Å | |
CAR | CAS | sing | 1.53Å | 1.51Å | |
CAS | H1 | sing | 1.09Å | 1.10Å | |
CAS | H2 | sing | 1.09Å | 1.10Å | |
CAS | H3 | sing | 1.09Å | 1.10Å | |
CAR | H4 | sing | 1.09Å | 1.10Å | |
CAR | H5 | sing | 1.09Å | 1.10Å | |
CAG | H6 | sing | 1.09Å | 1.10Å | |
CAG | H7 | sing | 1.09Å | 1.10Å | |
CAF | H8 | sing | 1.09Å | 1.10Å | |
CAF | H9 | sing | 1.09Å | 1.10Å | |
CAI | H10 | sing | 1.09Å | 1.10Å | |
CAI | H11 | sing | 1.09Å | 1.10Å | |
NAB | H12 | sing | 0.97Å | 1.00Å | |
CAK | H13 | sing | 1.08Å | 1.08Å | |
CAL | H14 | sing | 1.08Å | 1.08Å | |
CAM | H15 | sing | 1.08Å | 1.08Å | |
CAN | H16 | sing | 1.08Å | 1.08Å | |
CAO | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
NAA | NAB | CAC | 108.9° | 108.1° |
NAB | NAA | CAE | 113.4° | 108.1° |
NAA | NAB | H12 | 125.6° | 125.9° |
NAB | CAC | CAF | 128.8° | 127.7° |
NAB | CAC | CAD | 107.3° | 107.9° |
CAC | NAB | H12 | 125.6° | 125.9° |
NAA | CAE | CAJ | 128.6° | 126.1° |
NAA | CAE | CAD | 104.6° | 107.9° |
CAF | CAC | CAD | 123.9° | 124.4° |
CAC | CAF | CAG | 108.5° | 108.8° |
CAC | CAF | H8 | 109.7° | 109.6° |
CAC | CAF | H9 | 109.7° | 109.7° |
CAC | CAD | CAE | 105.8° | 108.0° |
CAC | CAD | CAI | 124.1° | 124.0° |
CAN | CAO | CAJ | 118.8° | 119.9° |
CAO | CAN | CAM | 124.1° | 120.1° |
CAO | CAN | H16 | 117.9° | 119.9° |
CAN | CAO | H17 | 120.6° | 120.1° |
CAO | CAJ | CAE | 121.1° | 120.1° |
CAO | CAJ | CAK | 116.5° | 119.7° |
CAJ | CAO | H17 | 120.6° | 120.0° |
CAF | CAG | NAH | 107.1° | 109.2° |
CAF | CAG | H6 | 110.0° | 109.4° |
CAF | CAG | H7 | 110.0° | 109.6° |
CAG | CAF | H8 | 109.7° | 109.7° |
CAG | CAF | H9 | 109.7° | 109.5° |
CAJ | CAE | CAD | 126.7° | 126.0° |
CAE | CAJ | CAK | 122.2° | 120.1° |
CAE | CAD | CAI | 130.1° | 128.0° |
CAN | CAM | CAL | 117.7° | 120.2° |
CAN | CAM | H15 | 121.1° | 119.9° |
CAM | CAN | H16 | 118.0° | 119.9° |
CAJ | CAK | CAL | 124.2° | 119.9° |
CAJ | CAK | H13 | 117.9° | 120.1° |
CAD | CAI | NAH | 103.8° | 107.2° |
CAD | CAI | H10 | 110.9° | 109.9° |
CAD | CAI | H11 | 110.8° | 110.0° |
CAG | NAH | CAI | 116.5° | 118.4° |
CAG | NAH | CAP | 118.7° | 120.8° |
NAH | CAG | H6 | 110.1° | 109.5° |
NAH | CAG | H7 | 110.1° | 109.5° |
CAM | CAL | CAK | 118.6° | 120.1° |
CAM | CAL | H14 | 120.7° | 120.0° |
CAL | CAM | H15 | 121.2° | 119.8° |
OAQ | CAP | NAH | 119.5° | 120.0° |
OAQ | CAP | CAR | 118.4° | 120.0° |
CAL | CAK | H13 | 117.9° | 120.1° |
CAK | CAL | H14 | 120.7° | 119.9° |
CAI | NAH | CAP | 124.2° | 120.8° |
NAH | CAI | H10 | 110.9° | 109.9° |
NAH | CAI | H11 | 110.9° | 109.9° |
NAH | CAP | CAR | 121.8° | 120.0° |
CAP | CAR | CAS | 112.0° | 109.4° |
CAP | CAR | H4 | 108.8° | 109.4° |
CAP | CAR | H5 | 108.9° | 109.4° |
CAR | CAS | H1 | 109.5° | 109.5° |
CAR | CAS | H2 | 109.5° | 109.4° |
CAR | CAS | H3 | 109.5° | 109.5° |
CAS | CAR | H4 | 108.9° | 109.5° |
CAS | CAR | H5 | 108.8° | 109.5° |
H1 | CAS | H2 | 109.5° | 109.4° |
H1 | CAS | H3 | 109.4° | 109.5° |
H2 | CAS | H3 | 109.5° | 109.5° |
H4 | CAR | H5 | 109.5° | 109.5° |
H6 | CAG | H7 | 109.5° | 109.5° |
H8 | CAF | H9 | 109.5° | 109.6° |
H10 | CAI | H11 | 109.5° | 109.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAA | NAB | CAC | H12 | 180.0° | 179.7° |
NAA | NAB | CAC | CAF | 179.0° | 179.7° |
NAA | NAB | CAC | CAD | 1.2° | 0.5° |
NAB | NAA | CAE | CAJ | 176.9° | 179.9° |
NAB | NAA | CAE | CAD | 0.8° | 0.3° |
CAC | NAB | NAA | CAE | 1.2° | 0.5° |
NAB | CAC | CAF | CAD | 179.7° | 179.7° |
NAB | CAC | CAF | CAG | 166.3° | 162.2° |
NAB | CAC | CAD | CAE | 0.7° | 0.3° |
NAB | CAC | CAD | CAI | 179.6° | 180.0° |
NAB | CAC | CAF | H8 | 46.5° | 42.3° |
NAB | CAC | CAF | H9 | 73.8° | 78.1° |
NAA | CAE | CAD | CAC | 0.0° | 0.0° |
NAA | CAE | CAJ | CAO | 26.8° | 144.6° |
NAA | CAE | CAJ | CAD | 175.3° | 179.5° |
NAA | CAE | CAJ | CAK | 147.2° | 35.1° |
NAA | CAE | CAD | CAI | 179.7° | 179.6° |
CAE | NAA | NAB | H12 | 178.7° | 179.8° |
CAC | CAF | CAG | H8 | 119.8° | 119.8° |
CAC | CAF | CAG | H9 | 119.9° | 119.9° |
CAF | CAC | CAD | CAE | 179.5° | 179.9° |
CAF | CAC | CAD | CAI | 0.2° | 0.3° |
CAC | CAF | CAG | NAH | 44.8° | 45.4° |
CAC | CAF | CAG | H6 | 74.8° | 74.6° |
CAC | CAF | CAG | H7 | 164.4° | 165.3° |
CAC | CAF | H8 | H9 | 120.4° | 120.4° |
CAF | CAC | NAB | H12 | 1.0° | 0.0° |
CAD | CAC | CAF | CAG | 14.0° | 17.6° |
CAC | CAD | CAE | CAJ | 176.2° | 179.6° |
CAC | CAD | CAE | CAI | 179.7° | 179.6° |
CAC | CAD | CAI | NAH | 17.3° | 10.6° |
CAD | CAC | CAF | H8 | 133.8° | 137.5° |
CAD | CAC | CAF | H9 | 105.9° | 102.2° |
CAC | CAD | CAI | H10 | 136.4° | 130.0° |
CAC | CAD | CAI | H11 | 101.7° | 108.9° |
CAD | CAC | NAB | H12 | 178.8° | 179.8° |
CAN | CAO | CAJ | H17 | 180.0° | 179.4° |
CAN | CAO | CAJ | CAE | 176.6° | 179.7° |
CAO | CAN | CAM | H16 | 180.0° | 179.7° |
CAN | CAO | CAJ | CAK | 2.3° | 0.6° |
CAO | CAN | CAM | CAL | 0.4° | 0.4° |
CAO | CAN | CAM | H15 | 179.6° | 179.7° |
CAO | CAJ | CAE | CAK | 174.0° | 179.7° |
CAO | CAJ | CAE | CAD | 157.9° | 34.9° |
CAJ | CAO | CAN | CAM | 1.6° | 0.6° |
CAO | CAJ | CAK | CAL | 2.1° | 0.3° |
CAO | CAJ | CAK | H13 | 177.9° | 179.7° |
CAJ | CAO | CAN | H16 | 178.4° | 179.7° |
CAF | CAG | NAH | H6 | 119.6° | 119.9° |
CAF | CAG | NAH | H7 | 119.6° | 120.0° |
CAF | CAG | NAH | CAI | 73.0° | 64.4° |
CAF | CAG | NAH | CAP | 98.5° | 115.3° |
CAF | CAG | H6 | H7 | 121.1° | 120.1° |
CAG | CAF | H8 | H9 | 120.5° | 120.2° |
CAJ | CAE | CAD | CAI | 3.4° | 0.0° |
CAE | CAJ | CAK | CAL | 176.3° | 180.0° |
CAE | CAJ | CAK | H13 | 3.7° | 0.0° |
CAE | CAJ | CAO | H17 | 3.4° | 0.3° |
CAD | CAE | CAJ | CAK | 28.2° | 145.4° |
CAE | CAD | CAI | NAH | 163.0° | 169.0° |
CAE | CAD | CAI | H10 | 43.9° | 49.5° |
CAE | CAD | CAI | H11 | 77.9° | 71.6° |
CAN | CAM | CAL | H15 | 180.0° | 180.0° |
CAN | CAM | CAL | CAK | 0.0° | 0.1° |
CAN | CAM | CAL | H14 | 180.0° | 180.0° |
CAM | CAN | CAO | H17 | 178.4° | 180.0° |
CAJ | CAK | CAL | CAM | 0.9° | 0.0° |
CAJ | CAK | CAL | H13 | 180.0° | 180.0° |
CAJ | CAK | CAL | H14 | 179.1° | 180.0° |
CAK | CAJ | CAO | H17 | 177.7° | 179.9° |
CAD | CAI | NAH | CAG | 55.1° | 43.9° |
CAD | CAI | NAH | H10 | 119.1° | 119.4° |
CAD | CAI | NAH | H11 | 119.1° | 119.5° |
CAD | CAI | NAH | CAP | 115.9° | 135.8° |
CAD | CAI | H10 | H11 | 122.6° | 121.1° |
CAG | NAH | CAP | OAQ | 0.7° | 179.7° |
CAG | NAH | CAI | CAP | 171.0° | 179.7° |
CAG | NAH | CAP | CAR | 173.0° | 0.3° |
NAH | CAG | H6 | H7 | 121.1° | 120.2° |
NAH | CAG | CAF | H8 | 164.6° | 165.2° |
NAH | CAG | CAF | H9 | 75.1° | 74.5° |
CAG | NAH | CAI | H10 | 174.2° | 163.3° |
CAG | NAH | CAI | H11 | 64.0° | 75.6° |
CAM | CAL | CAK | H14 | 180.0° | 180.0° |
CAM | CAL | CAK | H13 | 179.1° | 180.0° |
CAL | CAM | CAN | H16 | 179.6° | 180.0° |
OAQ | CAP | NAH | CAI | 171.5° | 0.0° |
OAQ | CAP | NAH | CAR | 173.7° | 179.9° |
OAQ | CAP | CAR | CAS | 112.0° | 0.0° |
OAQ | CAP | CAR | H4 | 8.4° | 120.0° |
OAQ | CAP | CAR | H5 | 127.6° | 120.0° |
CAK | CAL | CAM | H15 | 180.0° | 180.0° |
CAI | NAH | CAP | CAR | 2.2° | 180.0° |
CAI | NAH | CAG | H6 | 46.6° | 55.4° |
CAI | NAH | CAG | H7 | 167.4° | 175.6° |
NAH | CAI | H10 | H11 | 122.6° | 121.1° |
NAH | CAP | CAR | CAS | 74.2° | 180.0° |
NAH | CAP | CAR | H4 | 165.4° | 60.0° |
NAH | CAP | CAR | H5 | 46.2° | 60.0° |
CAP | NAH | CAG | H6 | 141.9° | 124.9° |
CAP | NAH | CAG | H7 | 21.1° | 4.7° |
CAP | NAH | CAI | H10 | 3.2° | 16.4° |
CAP | NAH | CAI | H11 | 125.0° | 104.7° |
CAP | CAR | CAS | H4 | 120.4° | 120.0° |
CAP | CAR | CAS | H5 | 120.4° | 120.0° |
CAP | CAR | CAS | H1 | 180.0° | 60.0° |
CAP | CAR | CAS | H2 | 60.0° | 180.0° |
CAP | CAR | CAS | H3 | 60.0° | 60.0° |
CAP | CAR | H4 | H5 | 118.9° | 120.0° |
CAR | CAS | H1 | H2 | 120.0° | 119.9° |
CAR | CAS | H1 | H3 | 120.0° | 120.1° |
CAR | CAS | H2 | H3 | 120.0° | 120.1° |
CAS | CAR | H4 | H5 | 118.8° | 120.1° |
H1 | CAS | H2 | H3 | 120.0° | 120.0° |
H1 | CAS | CAR | H4 | 59.6° | 180.0° |
H1 | CAS | CAR | H5 | 59.6° | 59.9° |
H2 | CAS | CAR | H4 | 179.6° | 60.1° |
H2 | CAS | CAR | H5 | 60.4° | 60.0° |
H3 | CAS | CAR | H4 | 60.4° | 60.0° |
H3 | CAS | CAR | H5 | 179.6° | 180.0° |
H6 | CAG | CAF | H8 | 45.0° | 45.3° |
H6 | CAG | CAF | H9 | 165.3° | 165.6° |
H7 | CAG | CAF | H8 | 75.8° | 74.8° |
H7 | CAG | CAF | H9 | 44.5° | 45.4° |
H13 | CAK | CAL | H14 | 0.9° | 0.0° |
H14 | CAL | CAM | H15 | 0.0° | 0.0° |
H15 | CAM | CAN | H16 | 0.4° | 0.0° |
H16 | CAN | CAO | H17 | 1.6° | 0.4° |