0SJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAQ | doub | 1.22Å | 1.24Å | |
| CL1 | CAS | sing | 1.74Å | 1.74Å | |
| CAS | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAS | CAJ | sing | 1.39Å | 1.40Å | Aromatic |
| CAK | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| OAB | CAU | doub | 1.22Å | 1.24Å | |
| CAJ | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAR | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | CAR | sing | 1.40Å | 1.40Å | Aromatic |
| CAR | CAQ | sing | 1.48Å | 1.40Å | |
| CAQ | NAX | sing | 1.35Å | 1.36Å | |
| CAU | CAL | sing | 1.40Å | 1.40Å | |
| CAU | NAY | sing | 1.36Å | 1.35Å | |
| CAL | CAF | doub | 1.36Å | 1.39Å | |
| CAN | NAX | sing | 1.47Å | 1.50Å | |
| CAN | CAV | sing | 1.52Å | 1.53Å | |
| NAX | CAO | sing | 1.48Å | 1.49Å | |
| CAP | NAY | sing | 1.46Å | 1.50Å | |
| CAP | CAV | sing | 1.52Å | 1.51Å | |
| NAY | CAT | sing | 1.35Å | 1.37Å | |
| CAF | CAG | sing | 1.40Å | 1.39Å | |
| CAV | CAM | sing | 1.53Å | 1.54Å | |
| CAT | CAG | doub | 1.36Å | 1.40Å | |
| CAT | CAW | sing | 1.51Å | 1.43Å | |
| CAO | CAW | sing | 1.54Å | 1.55Å | |
| CAW | CAM | sing | 1.52Å | 1.54Å | |
| CAL | H1 | sing | 1.08Å | 1.08Å | |
| CAF | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAP | H5 | sing | 1.09Å | 1.10Å | |
| CAV | H6 | sing | 1.09Å | 1.10Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAW | H11 | sing | 1.09Å | 1.10Å | |
| CAO | H12 | sing | 1.09Å | 1.10Å | |
| CAO | H13 | sing | 1.09Å | 1.10Å | |
| CAH | H14 | sing | 1.08Å | 1.08Å | |
| CAJ | H15 | sing | 1.08Å | 1.08Å | |
| CAK | H19 | sing | 1.08Å | 1.08Å | |
| CAI | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAQ | CAR | 116.1° | 120.0° |
| OAA | CAQ | NAX | 120.6° | 120.0° |
| CL1 | CAS | CAK | 120.0° | 119.9° |
| CL1 | CAS | CAJ | 120.1° | 119.9° |
| CAK | CAS | CAJ | 119.9° | 120.3° |
| CAS | CAK | CAI | 120.6° | 120.1° |
| CAS | CAK | H19 | 119.7° | 119.9° |
| CAS | CAJ | CAH | 119.3° | 120.1° |
| CAS | CAJ | H15 | 120.4° | 119.9° |
| CAK | CAI | CAR | 119.8° | 119.9° |
| CAI | CAK | H19 | 119.7° | 119.9° |
| CAK | CAI | H20 | 120.1° | 120.0° |
| OAB | CAU | CAL | 119.8° | 119.7° |
| OAB | CAU | NAY | 119.7° | 119.7° |
| CAJ | CAH | CAR | 121.3° | 119.9° |
| CAJ | CAH | H14 | 119.4° | 120.1° |
| CAH | CAJ | H15 | 120.3° | 120.0° |
| CAI | CAR | CAH | 119.1° | 119.7° |
| CAI | CAR | CAQ | 122.4° | 120.1° |
| CAR | CAI | H20 | 120.1° | 120.1° |
| CAH | CAR | CAQ | 118.4° | 120.1° |
| CAR | CAH | H14 | 119.4° | 120.1° |
| CAR | CAQ | NAX | 123.2° | 120.0° |
| CAQ | NAX | CAN | 119.3° | 120.7° |
| CAQ | NAX | CAO | 123.4° | 121.4° |
| CAL | CAU | NAY | 120.5° | 120.6° |
| CAU | CAL | CAF | 119.5° | 119.1° |
| CAU | CAL | H1 | 120.3° | 120.5° |
| CAU | NAY | CAP | 115.7° | 116.9° |
| CAU | NAY | CAT | 121.5° | 120.0° |
| CAL | CAF | CAG | 119.1° | 118.9° |
| CAF | CAL | H1 | 120.3° | 120.4° |
| CAL | CAF | H2 | 120.4° | 120.6° |
| NAX | CAN | CAV | 113.0° | 110.2° |
| CAN | NAX | CAO | 117.2° | 117.9° |
| NAX | CAN | H7 | 108.6° | 109.3° |
| NAX | CAN | H8 | 108.6° | 109.3° |
| CAN | CAV | CAP | 108.6° | 112.0° |
| CAN | CAV | CAM | 111.6° | 111.1° |
| CAN | CAV | H6 | 109.3° | 107.5° |
| CAV | CAN | H7 | 108.6° | 109.4° |
| CAV | CAN | H8 | 108.6° | 109.3° |
| NAX | CAO | CAW | 106.9° | 107.8° |
| NAX | CAO | H12 | 110.1° | 110.1° |
| NAX | CAO | H13 | 110.1° | 109.2° |
| NAY | CAP | CAV | 112.9° | 112.4° |
| CAP | NAY | CAT | 122.9° | 123.1° |
| NAY | CAP | H4 | 108.6° | 109.0° |
| NAY | CAP | H5 | 108.6° | 108.9° |
| CAP | CAV | CAM | 108.6° | 109.9° |
| CAV | CAP | H4 | 108.6° | 108.9° |
| CAV | CAP | H5 | 108.6° | 108.9° |
| CAP | CAV | H6 | 109.5° | 108.1° |
| NAY | CAT | CAG | 119.1° | 120.5° |
| NAY | CAT | CAW | 123.2° | 122.1° |
| CAF | CAG | CAT | 120.4° | 120.5° |
| CAG | CAF | H2 | 120.4° | 120.5° |
| CAF | CAG | H3 | 119.8° | 119.7° |
| CAV | CAM | CAW | 109.2° | 108.7° |
| CAM | CAV | H6 | 109.2° | 108.1° |
| CAV | CAM | H9 | 109.5° | 109.7° |
| CAV | CAM | H10 | 109.5° | 109.7° |
| CAG | CAT | CAW | 117.7° | 117.4° |
| CAT | CAG | H3 | 119.8° | 119.8° |
| CAT | CAW | CAO | 110.0° | 107.7° |
| CAT | CAW | CAM | 110.7° | 109.9° |
| CAT | CAW | H11 | 110.7° | 110.1° |
| CAO | CAW | CAM | 107.2° | 107.7° |
| CAO | CAW | H11 | 109.0° | 110.8° |
| CAW | CAO | H12 | 110.1° | 109.9° |
| CAW | CAO | H13 | 110.1° | 109.9° |
| CAW | CAM | H9 | 109.5° | 109.8° |
| CAW | CAM | H10 | 109.5° | 109.3° |
| CAM | CAW | H11 | 109.1° | 110.6° |
| H4 | CAP | H5 | 109.5° | 108.8° |
| H7 | CAN | H8 | 109.5° | 109.3° |
| H9 | CAM | H10 | 109.5° | 109.7° |
| H12 | CAO | H13 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAQ | CAR | CAI | 90.2° | 49.3° |
| OAA | CAQ | CAR | CAH | 86.2° | 130.4° |
| OAA | CAQ | CAR | NAX | 175.9° | 180.0° |
| OAA | CAQ | NAX | CAN | 1.7° | 176.2° |
| OAA | CAQ | NAX | CAO | 176.7° | 3.9° |
| CL1 | CAS | CAK | CAJ | 179.8° | 179.8° |
| CL1 | CAS | CAK | CAI | 179.4° | 180.0° |
| CL1 | CAS | CAJ | CAH | 179.5° | 179.7° |
| CL1 | CAS | CAJ | H15 | 0.5° | 0.2° |
| CL1 | CAS | CAK | H19 | 0.6° | 0.2° |
| CAS | CAK | CAI | H19 | 180.0° | 179.9° |
| CAK | CAS | CAJ | CAH | 0.3° | 0.0° |
| CAS | CAK | CAI | CAR | 1.2° | 0.5° |
| CAK | CAS | CAJ | H15 | 179.7° | 180.0° |
| CAS | CAK | CAI | H20 | 178.7° | 180.0° |
| CAJ | CAS | CAK | CAI | 0.4° | 0.2° |
| CAS | CAJ | CAH | H15 | 180.0° | 180.0° |
| CAS | CAJ | CAH | CAR | 0.9° | 0.0° |
| CAS | CAJ | CAH | H14 | 179.0° | 180.0° |
| CAJ | CAS | CAK | H19 | 179.6° | 179.9° |
| CAK | CAI | CAR | H20 | 180.0° | 179.5° |
| CAK | CAI | CAR | CAH | 1.9° | 0.5° |
| CAK | CAI | CAR | CAQ | 178.3° | 179.8° |
| OAB | CAU | CAL | NAY | 179.9° | 179.7° |
| OAB | CAU | CAL | CAF | 179.6° | 176.1° |
| OAB | CAU | NAY | CAP | 0.4° | 11.0° |
| OAB | CAU | NAY | CAT | 179.4° | 172.0° |
| OAB | CAU | CAL | H1 | 0.4° | 3.9° |
| CAJ | CAH | CAR | CAI | 1.8° | 0.3° |
| CAJ | CAH | CAR | H14 | 180.0° | 180.0° |
| CAJ | CAH | CAR | CAQ | 178.3° | 180.0° |
| CAI | CAR | CAH | CAQ | 176.6° | 179.7° |
| CAI | CAR | CAQ | NAX | 93.9° | 130.7° |
| CAI | CAR | CAH | H14 | 178.2° | 179.7° |
| CAR | CAI | CAK | H19 | 178.7° | 179.7° |
| CAH | CAR | CAQ | NAX | 89.7° | 49.6° |
| CAR | CAH | CAJ | H15 | 179.0° | 180.0° |
| CAH | CAR | CAI | H20 | 178.1° | 179.9° |
| CAR | CAQ | NAX | CAN | 177.4° | 3.8° |
| CAR | CAQ | NAX | CAO | 7.6° | 176.1° |
| CAQ | CAR | CAH | H14 | 1.7° | 0.1° |
| CAQ | CAR | CAI | H20 | 1.7° | 0.3° |
| CAQ | NAX | CAN | CAO | 175.3° | 179.9° |
| CAQ | NAX | CAN | CAV | 129.8° | 129.6° |
| CAQ | NAX | CAO | CAW | 119.6° | 124.4° |
| CAQ | NAX | CAN | H7 | 109.7° | 9.4° |
| CAQ | NAX | CAN | H8 | 9.3° | 110.2° |
| CAQ | NAX | CAO | H12 | 0.0° | 115.7° |
| CAQ | NAX | CAO | H13 | 120.9° | 5.1° |
| CAU | CAL | CAF | H1 | 180.0° | 180.0° |
| CAL | CAU | NAY | CAP | 179.4° | 169.3° |
| CAL | CAU | NAY | CAT | 0.5° | 7.7° |
| CAU | CAL | CAF | CAG | 0.2° | 1.1° |
| CAU | CAL | CAF | H2 | 179.8° | 178.9° |
| NAY | CAU | CAL | CAF | 0.2° | 3.6° |
| CAU | NAY | CAP | CAT | 178.9° | 177.0° |
| CAU | NAY | CAP | CAV | 169.1° | 161.8° |
| CAU | NAY | CAT | CAG | 0.8° | 7.2° |
| CAU | NAY | CAT | CAW | 179.7° | 171.7° |
| NAY | CAU | CAL | H1 | 179.8° | 176.4° |
| CAU | NAY | CAP | H4 | 48.6° | 41.0° |
| CAU | NAY | CAP | H5 | 70.4° | 77.4° |
| CAL | CAF | CAG | H2 | 180.0° | 180.0° |
| CAL | CAF | CAG | CAT | 0.5° | 1.7° |
| CAL | CAF | CAG | H3 | 179.5° | 178.4° |
| NAX | CAN | CAV | H7 | 120.6° | 120.2° |
| NAX | CAN | CAV | H8 | 120.5° | 120.2° |
| NAX | CAN | CAV | CAP | 76.4° | 73.1° |
| NAX | CAN | CAV | CAM | 43.4° | 50.2° |
| CAN | NAX | CAO | CAW | 55.5° | 55.5° |
| NAX | CAN | CAV | H6 | 164.2° | 168.3° |
| NAX | CAN | H7 | H8 | 118.4° | 119.6° |
| CAN | NAX | CAO | H12 | 175.1° | 64.4° |
| CAN | NAX | CAO | H13 | 64.1° | 174.8° |
| CAV | CAN | NAX | CAO | 45.5° | 50.3° |
| CAN | CAV | CAP | NAY | 79.0° | 76.6° |
| CAN | CAV | CAP | CAM | 121.6° | 124.0° |
| CAN | CAV | CAP | H6 | 119.2° | 118.2° |
| CAN | CAV | CAM | H6 | 120.9° | 117.7° |
| CAN | CAV | CAM | CAW | 55.3° | 59.7° |
| CAN | CAV | CAP | H4 | 41.5° | 44.2° |
| CAN | CAV | CAP | H5 | 160.5° | 162.7° |
| CAV | CAN | H7 | H8 | 118.3° | 119.7° |
| CAN | CAV | CAM | H9 | 64.7° | 60.3° |
| CAN | CAV | CAM | H10 | 175.2° | 179.2° |
| NAX | CAO | CAW | CAT | 56.1° | 58.3° |
| NAX | CAO | CAW | H12 | 119.6° | 120.0° |
| NAX | CAO | CAW | H13 | 119.6° | 118.9° |
| NAX | CAO | CAW | CAM | 64.3° | 60.2° |
| CAO | NAX | CAN | H7 | 75.0° | 170.5° |
| CAO | NAX | CAN | H8 | 166.0° | 69.9° |
| NAX | CAO | CAW | H11 | 177.7° | 178.8° |
| NAX | CAO | H12 | H13 | 121.2° | 120.4° |
| NAY | CAP | CAV | H4 | 120.5° | 120.8° |
| NAY | CAP | CAV | H5 | 120.5° | 120.7° |
| NAY | CAP | CAV | CAM | 42.5° | 47.4° |
| CAP | NAY | CAT | CAG | 179.6° | 169.7° |
| CAP | NAY | CAT | CAW | 1.5° | 11.4° |
| NAY | CAP | H4 | H5 | 118.4° | 118.6° |
| NAY | CAP | CAV | H6 | 161.7° | 165.2° |
| CAV | CAP | NAY | CAT | 12.0° | 21.2° |
| CAP | CAV | CAM | H6 | 119.4° | 117.8° |
| CAP | CAV | CAM | CAW | 64.4° | 64.8° |
| CAV | CAP | H4 | H5 | 118.4° | 118.5° |
| CAP | CAV | CAN | H7 | 163.1° | 47.1° |
| CAP | CAV | CAN | H8 | 44.2° | 166.7° |
| CAP | CAV | CAM | H9 | 175.6° | 175.2° |
| CAP | CAV | CAM | H10 | 55.6° | 54.6° |
| NAY | CAT | CAG | CAF | 0.8° | 2.4° |
| NAY | CAT | CAG | CAW | 178.9° | 178.9° |
| NAY | CAT | CAW | CAO | 95.7° | 89.8° |
| NAY | CAT | CAW | CAM | 22.7° | 27.3° |
| NAY | CAT | CAG | H3 | 179.2° | 177.4° |
| CAT | NAY | CAP | H4 | 132.5° | 142.0° |
| CAT | NAY | CAP | H5 | 108.5° | 99.5° |
| NAY | CAT | CAW | H11 | 143.7° | 149.3° |
| CAF | CAG | CAT | H3 | 180.0° | 179.9° |
| CAF | CAG | CAT | CAW | 179.7° | 176.5° |
| CAG | CAF | CAL | H1 | 179.8° | 179.0° |
| CAV | CAM | CAW | CAT | 53.7° | 52.6° |
| CAV | CAM | CAW | CAO | 66.4° | 64.4° |
| CAV | CAM | CAW | H9 | 120.0° | 120.0° |
| CAV | CAM | CAW | H10 | 119.9° | 119.7° |
| CAM | CAV | CAP | H4 | 163.1° | 168.2° |
| CAM | CAV | CAP | H5 | 78.0° | 73.3° |
| CAM | CAV | CAN | H7 | 77.2° | 170.4° |
| CAM | CAV | CAN | H8 | 163.9° | 70.0° |
| CAV | CAM | H9 | H10 | 120.1° | 120.5° |
| CAV | CAM | CAW | H11 | 175.7° | 174.4° |
| CAG | CAT | CAW | CAO | 83.2° | 89.1° |
| CAG | CAT | CAW | CAM | 158.5° | 153.8° |
| CAT | CAG | CAF | H2 | 179.5° | 178.3° |
| CAG | CAT | CAW | H11 | 37.4° | 31.8° |
| CAT | CAW | CAO | CAM | 120.5° | 118.5° |
| CAT | CAW | CAO | H11 | 121.6° | 120.5° |
| CAT | CAW | CAM | H11 | 122.0° | 121.8° |
| CAW | CAT | CAG | H3 | 0.3° | 3.6° |
| CAT | CAW | CAM | H9 | 173.6° | 172.6° |
| CAT | CAW | CAM | H10 | 66.3° | 67.0° |
| CAT | CAW | CAO | H12 | 63.5° | 178.3° |
| CAT | CAW | CAO | H13 | 175.7° | 60.6° |
| CAO | CAW | CAM | H11 | 117.9° | 121.2° |
| CAO | CAW | CAM | H9 | 53.6° | 55.5° |
| CAO | CAW | CAM | H10 | 173.7° | 175.9° |
| CAW | CAO | H12 | H13 | 121.2° | 121.0° |
| CAW | CAM | CAV | H6 | 176.2° | 177.4° |
| CAW | CAM | H9 | H10 | 120.1° | 120.1° |
| CAM | CAW | CAO | H12 | 176.1° | 59.8° |
| CAM | CAW | CAO | H13 | 55.2° | 179.1° |
| H1 | CAL | CAF | H2 | 0.2° | 1.1° |
| H2 | CAF | CAG | H3 | 0.5° | 1.6° |
| H4 | CAP | CAV | H6 | 77.8° | 74.0° |
| H5 | CAP | CAV | H6 | 41.2° | 44.5° |
| H6 | CAV | CAN | H7 | 43.7° | 71.5° |
| H6 | CAV | CAN | H8 | 75.2° | 48.1° |
| H6 | CAV | CAM | H9 | 56.2° | 57.4° |
| H6 | CAV | CAM | H10 | 63.8° | 63.2° |
| H9 | CAM | CAW | H11 | 64.4° | 65.6° |
| H10 | CAM | CAW | H11 | 55.7° | 54.7° |
| H11 | CAW | CAO | H12 | 58.1° | 61.2° |
| H11 | CAW | CAO | H13 | 62.8° | 59.9° |
| H14 | CAH | CAJ | H15 | 1.0° | 0.0° |
| H19 | CAK | CAI | H20 | 1.3° | 0.1° |
