JMI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| NAN | CAK | sing | 1.47Å | 1.47Å | |
| NAN | CAQ | sing | 1.35Å | 1.34Å | |
| CAK | CAM | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| CAA | CAQ | sing | 1.51Å | 1.53Å | |
| CAQ | OAB | doub | 1.21Å | 1.23Å | |
| CAM | CAR | sing | 1.51Å | 1.39Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| CAG | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| CAI | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| CAS | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAS | O1 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| CAH | H12 | sing | 1.08Å | 1.08Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAK | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.09Å | 1.10Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| CAM | H18 | sing | 1.09Å | 1.10Å | |
| NAN | H19 | sing | 0.97Å | 1.00Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å | |
| O6 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 108.8° | 109.5° |
| O6 | C6 | H3 | 109.6° | 109.4° |
| O6 | C6 | H4 | 109.6° | 109.5° |
| C6 | O6 | H23 | 109.5° | 114.0° |
| CAK | NAN | CAQ | 122.0° | 120.0° |
| NAN | CAK | CAM | 109.9° | 109.5° |
| NAN | CAK | H15 | 109.4° | 109.4° |
| NAN | CAK | H16 | 109.4° | 109.4° |
| CAK | NAN | H19 | 119.0° | 120.0° |
| NAN | CAQ | CAA | 115.3° | 120.0° |
| NAN | CAQ | OAB | 124.0° | 120.0° |
| CAQ | NAN | H19 | 119.0° | 120.1° |
| CAK | CAM | CAR | 107.8° | 109.4° |
| CAM | CAK | H15 | 109.3° | 109.6° |
| CAM | CAK | H16 | 109.3° | 109.5° |
| CAK | CAM | H17 | 109.9° | 109.4° |
| CAK | CAM | H18 | 109.9° | 109.5° |
| C6 | C5 | O5 | 109.2° | 109.5° |
| C6 | C5 | C4 | 109.0° | 109.4° |
| C6 | C5 | H2 | 109.3° | 109.5° |
| C5 | C6 | H3 | 109.6° | 109.5° |
| C5 | C6 | H4 | 109.6° | 109.5° |
| CAA | CAQ | OAB | 120.8° | 120.0° |
| CAQ | CAA | H8 | 109.5° | 109.5° |
| CAQ | CAA | H9 | 109.5° | 109.5° |
| CAQ | CAA | H10 | 109.5° | 109.5° |
| CAM | CAR | CAG | 119.8° | 120.0° |
| CAM | CAR | CAH | 120.0° | 119.9° |
| CAR | CAM | H17 | 109.9° | 109.5° |
| CAR | CAM | H18 | 109.9° | 109.5° |
| O5 | C5 | C4 | 109.5° | 109.4° |
| C5 | O5 | C1 | 112.3° | 114.1° |
| O5 | C5 | H2 | 110.5° | 109.5° |
| C5 | C4 | O4 | 110.1° | 109.6° |
| C5 | C4 | C3 | 109.2° | 109.1° |
| C5 | C4 | H1 | 109.0° | 109.5° |
| C4 | C5 | H2 | 109.3° | 109.5° |
| O5 | C1 | O1 | 110.6° | 109.5° |
| O5 | C1 | C2 | 108.9° | 109.5° |
| O5 | C1 | H6 | 108.9° | 109.5° |
| CAR | CAG | CAI | 119.8° | 120.0° |
| CAG | CAR | CAH | 120.3° | 120.1° |
| CAR | CAG | H11 | 120.1° | 119.9° |
| CAG | CAI | CAS | 120.0° | 119.9° |
| CAI | CAG | H11 | 120.1° | 120.0° |
| CAG | CAI | H13 | 120.0° | 120.0° |
| CAR | CAH | CAJ | 119.9° | 120.0° |
| CAR | CAH | H12 | 120.1° | 119.9° |
| O4 | C4 | C3 | 108.8° | 109.6° |
| O4 | C4 | H1 | 110.3° | 109.5° |
| C4 | O4 | H22 | 109.5° | 114.0° |
| C4 | C3 | C2 | 109.5° | 109.1° |
| C4 | C3 | O3 | 108.3° | 109.5° |
| C3 | C4 | H1 | 109.4° | 109.5° |
| C4 | C3 | H5 | 109.7° | 109.5° |
| CAI | CAS | CAJ | 120.1° | 119.9° |
| CAI | CAS | O1 | 120.2° | 120.0° |
| CAS | CAI | H13 | 120.0° | 120.1° |
| CAH | CAJ | CAS | 120.0° | 120.0° |
| CAJ | CAH | H12 | 120.0° | 120.0° |
| CAH | CAJ | H14 | 120.0° | 120.0° |
| O1 | C1 | C2 | 111.9° | 109.5° |
| C1 | O1 | CAS | 106.8° | 117.0° |
| O1 | C1 | H6 | 108.7° | 109.4° |
| C1 | C2 | O2 | 108.7° | 109.5° |
| C1 | C2 | C3 | 109.7° | 109.1° |
| C2 | C1 | H6 | 107.7° | 109.5° |
| C1 | C2 | H7 | 109.2° | 109.5° |
| O2 | C2 | C3 | 109.1° | 109.5° |
| O2 | C2 | H7 | 110.6° | 109.6° |
| C2 | O2 | H20 | 109.5° | 114.0° |
| CAJ | CAS | O1 | 119.6° | 120.1° |
| CAS | CAJ | H14 | 120.0° | 120.0° |
| C2 | C3 | O3 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.3° | 109.5° |
| C3 | C2 | H7 | 109.4° | 109.6° |
| O3 | C3 | H5 | 110.5° | 109.6° |
| C3 | O3 | H21 | 109.5° | 114.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H8 | CAA | H9 | 109.4° | 109.5° |
| H8 | CAA | H10 | 109.5° | 109.4° |
| H9 | CAA | H10 | 109.4° | 109.5° |
| H15 | CAK | H16 | 109.5° | 109.4° |
| H17 | CAM | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | H3 | 119.9° | 120.0° |
| O6 | C6 | C5 | H4 | 119.9° | 120.0° |
| O6 | C6 | C5 | O5 | 70.0° | 65.0° |
| O6 | C6 | C5 | C4 | 170.4° | 175.1° |
| O6 | C6 | C5 | H2 | 51.0° | 55.1° |
| O6 | C6 | H3 | H4 | 120.3° | 120.0° |
| CAK | NAN | CAQ | H19 | 180.0° | 179.9° |
| NAN | CAK | CAM | H15 | 120.1° | 120.0° |
| NAN | CAK | CAM | H16 | 120.1° | 120.0° |
| CAK | NAN | CAQ | CAA | 179.7° | 180.0° |
| CAK | NAN | CAQ | OAB | 0.1° | 0.0° |
| NAN | CAK | CAM | CAR | 51.7° | 180.0° |
| NAN | CAK | H15 | H16 | 119.8° | 119.9° |
| NAN | CAK | CAM | H17 | 171.5° | 60.1° |
| NAN | CAK | CAM | H18 | 68.0° | 60.0° |
| CAQ | NAN | CAK | CAM | 76.7° | 180.0° |
| NAN | CAQ | CAA | OAB | 179.7° | 180.0° |
| NAN | CAQ | CAA | H8 | 179.7° | 90.0° |
| NAN | CAQ | CAA | H9 | 60.3° | 30.0° |
| NAN | CAQ | CAA | H10 | 59.7° | 150.1° |
| CAQ | NAN | CAK | H15 | 163.3° | 59.9° |
| CAQ | NAN | CAK | H16 | 43.4° | 60.0° |
| CAK | CAM | CAR | H17 | 119.7° | 119.9° |
| CAK | CAM | CAR | H18 | 119.7° | 120.0° |
| CAK | CAM | CAR | CAG | 79.7° | 90.0° |
| CAK | CAM | CAR | CAH | 99.7° | 90.0° |
| CAM | CAK | H15 | H16 | 119.8° | 120.1° |
| CAK | CAM | H17 | H18 | 120.8° | 120.0° |
| CAM | CAK | NAN | H19 | 103.3° | 0.1° |
| C6 | C5 | O5 | C4 | 119.2° | 119.9° |
| C6 | C5 | O5 | H2 | 120.3° | 120.1° |
| C6 | C5 | C4 | H2 | 119.4° | 120.0° |
| C6 | C5 | O5 | C1 | 178.6° | 178.9° |
| C6 | C5 | C4 | O4 | 61.8° | 62.5° |
| C6 | C5 | C4 | C3 | 178.9° | 177.6° |
| C6 | C5 | C4 | H1 | 59.4° | 57.7° |
| C5 | C6 | H3 | H4 | 120.3° | 120.1° |
| C5 | C6 | O6 | H23 | 180.0° | 179.9° |
| CAQ | CAA | H8 | H9 | 120.0° | 120.1° |
| CAQ | CAA | H8 | H10 | 120.0° | 119.9° |
| CAQ | CAA | H9 | H10 | 120.0° | 120.1° |
| CAA | CAQ | NAN | H19 | 0.2° | 0.0° |
| OAB | CAQ | CAA | H8 | 0.0° | 90.0° |
| OAB | CAQ | CAA | H9 | 120.0° | 150.0° |
| OAB | CAQ | CAA | H10 | 120.0° | 29.9° |
| OAB | CAQ | NAN | H19 | 179.9° | 180.0° |
| CAM | CAR | CAG | CAH | 179.5° | 180.0° |
| CAM | CAR | CAG | CAI | 179.6° | 180.0° |
| CAM | CAR | CAH | CAJ | 179.4° | 180.0° |
| CAM | CAR | CAG | H11 | 0.4° | 0.3° |
| CAM | CAR | CAH | H12 | 0.7° | 0.0° |
| CAR | CAM | CAK | H15 | 68.3° | 60.0° |
| CAR | CAM | CAK | H16 | 171.8° | 60.1° |
| CAR | CAM | H17 | H18 | 120.8° | 120.1° |
| O5 | C5 | C4 | H2 | 121.2° | 120.1° |
| O5 | C5 | C4 | O4 | 178.8° | 177.6° |
| O5 | C5 | C4 | C3 | 59.5° | 57.6° |
| C5 | O5 | C1 | O1 | 62.5° | 58.9° |
| C5 | O5 | C1 | C2 | 60.9° | 61.1° |
| O5 | C5 | C4 | H1 | 60.0° | 62.3° |
| O5 | C5 | C6 | H3 | 49.9° | 175.0° |
| O5 | C5 | C6 | H4 | 170.1° | 55.0° |
| C5 | O5 | C1 | H6 | 178.1° | 178.8° |
| C4 | C5 | O5 | C1 | 62.1° | 61.1° |
| C5 | C4 | O4 | C3 | 119.6° | 119.7° |
| C5 | C4 | O4 | H1 | 120.4° | 120.1° |
| C5 | C4 | C3 | H1 | 119.2° | 119.8° |
| C5 | C4 | C3 | C2 | 57.5° | 57.0° |
| C5 | C4 | C3 | O3 | 176.9° | 176.8° |
| C4 | C5 | C6 | H3 | 69.7° | 55.1° |
| C4 | C5 | C6 | H4 | 50.5° | 64.9° |
| C5 | C4 | C3 | H5 | 62.4° | 62.9° |
| C5 | C4 | O4 | H22 | 180.0° | 179.7° |
| O5 | C1 | O1 | C2 | 121.6° | 120.0° |
| O5 | C1 | O1 | H6 | 119.5° | 120.0° |
| O5 | C1 | C2 | H6 | 117.9° | 120.0° |
| O5 | C1 | C2 | O2 | 62.0° | 62.3° |
| O5 | C1 | O1 | CAS | 71.4° | 70.0° |
| O5 | C1 | C2 | C3 | 57.2° | 57.6° |
| C1 | O5 | C5 | H2 | 58.4° | 58.9° |
| O5 | C1 | C2 | H7 | 177.2° | 177.5° |
| CAR | CAG | CAI | H11 | 180.0° | 179.7° |
| CAR | CAG | CAI | CAS | 0.0° | 0.0° |
| CAG | CAR | CAH | CAJ | 0.1° | 0.0° |
| CAG | CAR | CAH | H12 | 179.9° | 180.0° |
| CAR | CAG | CAI | H13 | 180.0° | 180.0° |
| CAG | CAR | CAM | H17 | 40.0° | 29.9° |
| CAG | CAR | CAM | H18 | 160.5° | 150.0° |
| CAI | CAG | CAR | CAH | 0.1° | 0.0° |
| CAG | CAI | CAS | H13 | 180.0° | 180.0° |
| CAG | CAI | CAS | CAJ | 0.3° | 0.0° |
| CAG | CAI | CAS | O1 | 179.2° | 180.0° |
| CAR | CAH | CAJ | H12 | 180.0° | 179.9° |
| CAR | CAH | CAJ | CAS | 0.5° | 0.0° |
| CAH | CAR | CAG | H11 | 179.9° | 179.7° |
| CAR | CAH | CAJ | H14 | 179.5° | 180.0° |
| CAH | CAR | CAM | H17 | 140.5° | 150.1° |
| CAH | CAR | CAM | H18 | 20.0° | 30.0° |
| O4 | C4 | C3 | H1 | 120.6° | 120.2° |
| O4 | C4 | C3 | C2 | 177.7° | 176.9° |
| O4 | C4 | C3 | O3 | 62.9° | 63.2° |
| O4 | C4 | C5 | H2 | 57.6° | 57.5° |
| O4 | C4 | C3 | H5 | 57.7° | 57.1° |
| C4 | C3 | C2 | C1 | 56.9° | 57.0° |
| C4 | C3 | C2 | O2 | 62.1° | 62.9° |
| C4 | C3 | C2 | O3 | 118.7° | 119.9° |
| C4 | C3 | C2 | H5 | 120.2° | 119.9° |
| C4 | C3 | O3 | H5 | 120.2° | 120.2° |
| C3 | C4 | C5 | H2 | 61.8° | 62.4° |
| C4 | C3 | C2 | H7 | 176.8° | 176.8° |
| C4 | C3 | O3 | H21 | 180.0° | 180.0° |
| C3 | C4 | O4 | H22 | 60.4° | 60.0° |
| CAI | CAS | CAJ | CAH | 0.6° | 0.0° |
| CAI | CAS | O1 | C1 | 112.4° | 180.0° |
| CAI | CAS | CAJ | O1 | 178.9° | 180.0° |
| CAS | CAI | CAG | H11 | 180.0° | 179.7° |
| CAI | CAS | CAJ | H14 | 179.4° | 180.0° |
| CAH | CAJ | CAS | H14 | 180.0° | 180.0° |
| CAH | CAJ | CAS | O1 | 179.5° | 180.0° |
| O1 | C1 | C2 | H6 | 119.5° | 120.0° |
| O1 | C1 | C2 | O2 | 175.4° | 177.7° |
| C1 | O1 | CAS | CAJ | 66.5° | 0.0° |
| O1 | C1 | C2 | C3 | 65.4° | 62.4° |
| O1 | C1 | C2 | H7 | 54.6° | 57.5° |
| C1 | C2 | O2 | C3 | 119.6° | 119.6° |
| C1 | C2 | O2 | H7 | 120.0° | 120.1° |
| C2 | C1 | O1 | CAS | 167.0° | 170.0° |
| C1 | C2 | C3 | H7 | 119.8° | 119.9° |
| C1 | C2 | C3 | O3 | 175.6° | 176.8° |
| C1 | C2 | C3 | H5 | 63.2° | 62.9° |
| C1 | C2 | O2 | H20 | 180.0° | 60.4° |
| O2 | C2 | C3 | H7 | 121.2° | 120.3° |
| O2 | C2 | C3 | O3 | 56.6° | 57.0° |
| O2 | C2 | C3 | H5 | 177.8° | 177.2° |
| O2 | C2 | C1 | H6 | 55.9° | 57.7° |
| CAS | CAJ | CAH | H12 | 179.5° | 180.0° |
| CAJ | CAS | CAI | H13 | 179.6° | 180.0° |
| CAS | O1 | C1 | H6 | 48.1° | 50.0° |
| O1 | CAS | CAI | H13 | 0.8° | 0.0° |
| O1 | CAS | CAJ | H14 | 0.6° | 0.0° |
| C2 | C3 | O3 | H5 | 120.4° | 120.2° |
| C2 | C3 | C4 | H1 | 61.8° | 62.9° |
| C3 | C2 | C1 | H6 | 175.2° | 177.6° |
| C3 | C2 | O2 | H20 | 60.4° | 180.0° |
| C2 | C3 | O3 | H21 | 60.6° | 60.4° |
| O3 | C3 | C4 | H1 | 57.7° | 57.0° |
| O3 | C3 | C2 | H7 | 64.6° | 63.3° |
| H1 | C4 | C5 | H2 | 178.7° | 177.7° |
| H1 | C4 | C3 | H5 | 178.3° | 177.3° |
| H1 | C4 | O4 | H22 | 59.7° | 60.2° |
| H2 | C5 | C6 | H3 | 170.9° | 64.9° |
| H2 | C5 | C6 | H4 | 68.9° | 175.1° |
| H3 | C6 | O6 | H23 | 60.1° | 59.9° |
| H4 | C6 | O6 | H23 | 60.1° | 60.0° |
| H5 | C3 | C2 | H7 | 56.6° | 57.0° |
| H5 | C3 | O3 | H21 | 59.8° | 59.8° |
| H6 | C1 | C2 | H7 | 64.9° | 62.5° |
| H7 | C2 | O2 | H20 | 60.1° | 59.8° |
| H8 | CAA | H9 | H10 | 119.9° | 119.9° |
| H11 | CAG | CAI | H13 | 0.0° | 0.3° |
| H12 | CAH | CAJ | H14 | 0.5° | 0.0° |
| H15 | CAK | CAM | H17 | 51.4° | 59.9° |
| H15 | CAK | CAM | H18 | 171.9° | 180.0° |
| H15 | CAK | NAN | H19 | 16.7° | 120.0° |
| H16 | CAK | CAM | H17 | 68.4° | 180.0° |
| H16 | CAK | CAM | H18 | 52.1° | 60.0° |
| H16 | CAK | NAN | H19 | 136.6° | 120.1° |
