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° |






