9D5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAU | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| OAO | CAN | doub | 1.22Å | 1.24Å | |
| CAP | CAN | sing | 1.47Å | 1.41Å | |
| CAP | CAQ | doub | 1.41Å | 1.40Å | Aromatic |
| CAS | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | NAM | sing | 1.35Å | 1.39Å | |
| CAQ | NAR | sing | 1.39Å | 1.39Å | |
| NAM | CAL | sing | 1.46Å | 1.47Å | |
| NAR | CAL | sing | 1.47Å | 1.47Å | |
| CAL | CAI | sing | 1.51Å | 1.40Å | |
| CAI | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | NAB | sing | 1.40Å | 1.34Å | |
| NAB | CAA | sing | 1.46Å | 1.47Å | |
| NAB | CAC | sing | 1.46Å | 1.47Å | |
| CAC | CAD | sing | 1.53Å | 1.51Å | |
| CAD | OAE | sing | 1.43Å | 1.41Å | |
| OAE | H1 | sing | 0.97Å | 0.95Å | |
| CAD | H2 | sing | 1.09Å | 1.10Å | |
| CAD | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| CAH | H12 | sing | 1.08Å | 1.08Å | |
| CAS | H13 | sing | 1.08Å | 1.08Å | |
| CAT | H14 | sing | 1.08Å | 1.08Å | |
| CAU | H15 | sing | 1.08Å | 1.08Å | |
| CAV | H16 | sing | 1.08Å | 1.08Å | |
| NAM | H17 | sing | 0.97Å | 1.00Å | |
| CAL | H18 | sing | 1.09Å | 1.10Å | |
| NAR | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAV | CAU | CAT | 120.1° | 120.5° |
| CAU | CAV | CAP | 120.2° | 119.5° |
| CAV | CAU | H15 | 119.9° | 119.7° |
| CAU | CAV | H16 | 119.9° | 120.2° |
| CAU | CAT | CAS | 120.2° | 120.6° |
| CAU | CAT | H14 | 119.9° | 119.7° |
| CAT | CAU | H15 | 119.9° | 119.8° |
| CAV | CAP | CAN | 120.1° | 121.7° |
| CAV | CAP | CAQ | 119.2° | 119.8° |
| CAP | CAV | H16 | 119.9° | 120.3° |
| CAT | CAS | CAQ | 119.4° | 119.6° |
| CAT | CAS | H13 | 120.3° | 120.2° |
| CAS | CAT | H14 | 119.9° | 119.7° |
| OAO | CAN | CAP | 122.3° | 120.4° |
| OAO | CAN | NAM | 117.5° | 120.4° |
| CAN | CAP | CAQ | 120.7° | 118.4° |
| CAP | CAN | NAM | 120.2° | 119.2° |
| CAP | CAQ | CAS | 120.9° | 120.0° |
| CAP | CAQ | NAR | 120.9° | 118.1° |
| CAS | CAQ | NAR | 118.2° | 122.0° |
| CAQ | CAS | H13 | 120.3° | 120.2° |
| CAN | NAM | CAL | 120.6° | 121.4° |
| CAN | NAM | H17 | 119.7° | 119.4° |
| CAQ | NAR | CAL | 120.4° | 118.5° |
| CAQ | NAR | H19 | 106.7° | 120.7° |
| NAM | CAL | NAR | 115.3° | 110.2° |
| NAM | CAL | CAI | 119.5° | 109.3° |
| CAL | NAM | H17 | 119.7° | 119.2° |
| NAM | CAL | H18 | 98.2° | 109.3° |
| NAR | CAL | CAI | 119.0° | 109.3° |
| NAR | CAL | H18 | 98.1° | 109.3° |
| CAL | NAR | H19 | 106.7° | 120.7° |
| CAL | CAI | CAJ | 122.2° | 119.9° |
| CAL | CAI | CAH | 117.7° | 119.9° |
| CAI | CAL | H18 | 98.6° | 109.3° |
| CAJ | CAI | CAH | 119.3° | 120.2° |
| CAI | CAJ | CAK | 119.7° | 120.1° |
| CAI | CAJ | H10 | 120.2° | 120.0° |
| CAI | CAH | CAG | 120.6° | 120.1° |
| CAI | CAH | H12 | 119.7° | 120.0° |
| CAJ | CAK | CAF | 120.7° | 119.9° |
| CAJ | CAK | H9 | 119.6° | 120.1° |
| CAK | CAJ | H10 | 120.2° | 119.9° |
| CAH | CAG | CAF | 120.1° | 120.0° |
| CAH | CAG | H11 | 120.0° | 120.0° |
| CAG | CAH | H12 | 119.7° | 120.0° |
| CAK | CAF | CAG | 119.4° | 119.8° |
| CAK | CAF | NAB | 120.7° | 120.1° |
| CAF | CAK | H9 | 119.6° | 120.0° |
| CAG | CAF | NAB | 119.9° | 120.1° |
| CAF | CAG | H11 | 119.9° | 120.0° |
| CAF | NAB | CAA | 117.5° | 120.0° |
| CAF | NAB | CAC | 121.8° | 120.0° |
| CAA | NAB | CAC | 120.3° | 120.1° |
| NAB | CAA | H6 | 109.5° | 109.5° |
| NAB | CAA | H7 | 109.4° | 109.5° |
| NAB | CAA | H8 | 109.4° | 109.4° |
| NAB | CAC | CAD | 102.9° | 109.4° |
| NAB | CAC | H4 | 111.1° | 109.4° |
| NAB | CAC | H5 | 111.1° | 109.5° |
| CAC | CAD | OAE | 105.9° | 109.5° |
| CAC | CAD | H2 | 110.3° | 109.4° |
| CAC | CAD | H3 | 110.3° | 109.4° |
| CAD | CAC | H4 | 111.1° | 109.5° |
| CAD | CAC | H5 | 111.1° | 109.4° |
| CAD | OAE | H1 | 109.5° | 114.0° |
| OAE | CAD | H2 | 110.3° | 109.5° |
| OAE | CAD | H3 | 110.4° | 109.5° |
| H2 | CAD | H3 | 109.5° | 109.5° |
| H4 | CAC | H5 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.5° | 109.4° |
| H7 | CAA | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAV | CAU | CAT | H15 | 180.0° | 180.0° |
| CAU | CAV | CAP | H16 | 180.0° | 180.0° |
| CAV | CAU | CAT | CAS | 0.1° | 0.1° |
| CAU | CAV | CAP | CAN | 179.3° | 179.8° |
| CAU | CAV | CAP | CAQ | 0.7° | 0.1° |
| CAV | CAU | CAT | H14 | 179.8° | 180.0° |
| CAT | CAU | CAV | CAP | 0.2° | 0.0° |
| CAU | CAT | CAS | H14 | 180.0° | 179.9° |
| CAU | CAT | CAS | CAQ | 0.1° | 0.1° |
| CAU | CAT | CAS | H13 | 179.9° | 180.0° |
| CAT | CAU | CAV | H16 | 179.8° | 180.0° |
| CAV | CAP | CAN | OAO | 7.2° | 13.5° |
| CAV | CAP | CAN | CAQ | 179.9° | 179.9° |
| CAV | CAP | CAQ | CAS | 0.9° | 0.2° |
| CAV | CAP | CAN | NAM | 174.2° | 166.5° |
| CAV | CAP | CAQ | NAR | 176.7° | 179.7° |
| CAP | CAV | CAU | H15 | 179.8° | 180.0° |
| CAT | CAS | CAQ | CAP | 0.6° | 0.1° |
| CAT | CAS | CAQ | H13 | 180.0° | 179.9° |
| CAT | CAS | CAQ | NAR | 177.1° | 179.8° |
| CAS | CAT | CAU | H15 | 179.8° | 179.9° |
| OAO | CAN | CAP | NAM | 178.5° | 180.0° |
| OAO | CAN | CAP | CAQ | 172.8° | 166.4° |
| OAO | CAN | NAM | CAL | 165.9° | 176.3° |
| OAO | CAN | NAM | H17 | 14.1° | 3.8° |
| CAN | CAP | CAQ | CAS | 179.1° | 179.7° |
| CAN | CAP | CAQ | NAR | 3.2° | 0.4° |
| CAP | CAN | NAM | CAL | 12.7° | 3.7° |
| CAN | CAP | CAV | H16 | 0.7° | 0.2° |
| CAP | CAN | NAM | H17 | 167.3° | 176.2° |
| CAP | CAQ | CAS | NAR | 177.7° | 179.9° |
| CAQ | CAP | CAN | NAM | 5.7° | 13.6° |
| CAP | CAQ | NAR | CAL | 7.6° | 29.7° |
| CAP | CAQ | CAS | H13 | 179.4° | 179.8° |
| CAQ | CAP | CAV | H16 | 179.3° | 179.9° |
| CAP | CAQ | NAR | H19 | 129.1° | 150.3° |
| CAS | CAQ | NAR | CAL | 174.6° | 150.1° |
| CAQ | CAS | CAT | H14 | 179.9° | 180.0° |
| CAS | CAQ | NAR | H19 | 53.1° | 29.9° |
| CAN | NAM | CAL | H17 | 180.0° | 179.9° |
| CAN | NAM | CAL | NAR | 16.3° | 30.9° |
| CAN | NAM | CAL | CAI | 168.4° | 89.3° |
| CAN | NAM | CAL | H18 | 86.8° | 151.0° |
| CAQ | NAR | CAL | NAM | 13.7° | 44.2° |
| CAQ | NAR | CAL | H19 | 121.5° | 180.0° |
| CAQ | NAR | CAL | CAI | 166.0° | 76.0° |
| NAR | CAQ | CAS | H13 | 2.9° | 0.3° |
| CAQ | NAR | CAL | H18 | 89.4° | 164.4° |
| NAM | CAL | NAR | CAI | 152.3° | 120.2° |
| NAM | CAL | NAR | H18 | 103.1° | 120.2° |
| NAM | CAL | CAI | H18 | 104.6° | 119.7° |
| NAM | CAL | CAI | CAJ | 4.4° | 29.7° |
| NAM | CAL | CAI | CAH | 174.7° | 150.0° |
| NAM | CAL | NAR | H19 | 135.2° | 135.8° |
| NAR | CAL | CAI | H18 | 104.3° | 119.6° |
| NAR | CAL | CAI | CAJ | 155.6° | 150.4° |
| NAR | CAL | CAI | CAH | 34.1° | 29.3° |
| NAR | CAL | NAM | H17 | 163.7° | 149.1° |
| CAL | CAI | CAJ | CAH | 170.1° | 179.7° |
| CAL | CAI | CAJ | CAK | 174.6° | 180.0° |
| CAL | CAI | CAH | CAG | 174.8° | 180.0° |
| CAL | CAI | CAJ | H10 | 5.4° | 0.0° |
| CAL | CAI | CAH | H12 | 5.2° | 0.0° |
| CAI | CAL | NAM | H17 | 11.6° | 90.8° |
| CAI | CAL | NAR | H19 | 72.5° | 104.1° |
| CAI | CAJ | CAK | H10 | 180.0° | 180.0° |
| CAJ | CAI | CAH | CAG | 4.2° | 0.3° |
| CAI | CAJ | CAK | CAF | 2.0° | 0.0° |
| CAI | CAJ | CAK | H9 | 178.0° | 180.0° |
| CAJ | CAI | CAH | H12 | 175.7° | 179.7° |
| CAJ | CAI | CAL | H18 | 100.1° | 90.0° |
| CAH | CAI | CAJ | CAK | 4.4° | 0.3° |
| CAI | CAH | CAG | H12 | 180.0° | 180.0° |
| CAI | CAH | CAG | CAF | 1.6° | 0.0° |
| CAH | CAI | CAJ | H10 | 175.6° | 179.7° |
| CAI | CAH | CAG | H11 | 178.5° | 180.0° |
| CAH | CAI | CAL | H18 | 70.2° | 90.3° |
| CAJ | CAK | CAF | H9 | 180.0° | 179.9° |
| CAJ | CAK | CAF | CAG | 0.7° | 0.4° |
| CAJ | CAK | CAF | NAB | 178.9° | 180.0° |
| CAH | CAG | CAF | CAK | 0.9° | 0.3° |
| CAH | CAG | CAF | H11 | 180.0° | 180.0° |
| CAH | CAG | CAF | NAB | 179.2° | 180.0° |
| CAK | CAF | CAG | NAB | 178.3° | 179.7° |
| CAK | CAF | NAB | CAA | 9.0° | 0.1° |
| CAK | CAF | NAB | CAC | 163.6° | 180.0° |
| CAF | CAK | CAJ | H10 | 178.0° | 180.0° |
| CAK | CAF | CAG | H11 | 179.1° | 179.7° |
| CAG | CAF | NAB | CAA | 172.8° | 179.7° |
| CAG | CAF | NAB | CAC | 14.7° | 0.3° |
| CAG | CAF | CAK | H9 | 179.3° | 179.7° |
| CAF | CAG | CAH | H12 | 178.4° | 180.0° |
| CAF | NAB | CAA | CAC | 172.6° | 180.0° |
| CAF | NAB | CAC | CAD | 111.6° | 90.0° |
| CAF | NAB | CAC | H4 | 129.5° | 150.0° |
| CAF | NAB | CAC | H5 | 7.4° | 30.0° |
| CAF | NAB | CAA | H6 | 180.0° | 90.1° |
| CAF | NAB | CAA | H7 | 60.0° | 30.0° |
| CAF | NAB | CAA | H8 | 60.0° | 150.0° |
| NAB | CAF | CAK | H9 | 1.0° | 0.1° |
| NAB | CAF | CAG | H11 | 0.8° | 0.0° |
| CAA | NAB | CAC | CAD | 76.1° | 90.0° |
| CAA | NAB | CAC | H4 | 42.8° | 30.0° |
| CAA | NAB | CAC | H5 | 164.9° | 150.1° |
| NAB | CAA | H6 | H7 | 120.0° | 120.1° |
| NAB | CAA | H6 | H8 | 120.0° | 119.9° |
| NAB | CAA | H7 | H8 | 119.9° | 120.0° |
| NAB | CAC | CAD | H4 | 118.9° | 120.0° |
| NAB | CAC | CAD | H5 | 119.0° | 120.0° |
| NAB | CAC | CAD | OAE | 155.9° | 65.0° |
| NAB | CAC | CAD | H2 | 36.5° | 55.0° |
| NAB | CAC | CAD | H3 | 84.6° | 175.0° |
| NAB | CAC | H4 | H5 | 123.1° | 120.0° |
| CAC | NAB | CAA | H6 | 7.4° | 90.0° |
| CAC | NAB | CAA | H7 | 127.4° | 150.0° |
| CAC | NAB | CAA | H8 | 112.7° | 29.9° |
| CAC | CAD | OAE | H2 | 119.4° | 120.0° |
| CAC | CAD | OAE | H3 | 119.4° | 120.0° |
| CAC | CAD | OAE | H1 | 180.0° | 180.0° |
| CAC | CAD | H2 | H3 | 121.6° | 119.9° |
| CAD | CAC | H4 | H5 | 123.1° | 120.0° |
| OAE | CAD | H2 | H3 | 121.7° | 120.1° |
| OAE | CAD | CAC | H4 | 85.2° | 175.0° |
| OAE | CAD | CAC | H5 | 36.9° | 55.0° |
| H1 | OAE | CAD | H2 | 60.6° | 60.1° |
| H1 | OAE | CAD | H3 | 60.5° | 60.0° |
| H2 | CAD | CAC | H4 | 155.4° | 65.0° |
| H2 | CAD | CAC | H5 | 82.5° | 175.0° |
| H3 | CAD | CAC | H4 | 34.3° | 55.0° |
| H3 | CAD | CAC | H5 | 156.4° | 65.1° |
| H6 | CAA | H7 | H8 | 120.1° | 120.0° |
| H9 | CAK | CAJ | H10 | 2.0° | 0.0° |
| H11 | CAG | CAH | H12 | 1.6° | 0.0° |
| H13 | CAS | CAT | H14 | 0.1° | 0.1° |
| H14 | CAT | CAU | H15 | 0.2° | 0.0° |
| H15 | CAU | CAV | H16 | 0.2° | 0.0° |
| H17 | NAM | CAL | H18 | 93.2° | 28.9° |
| H18 | CAL | NAR | H19 | 32.1° | 15.6° |
