9IZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAT | CAS | doub | 1.39Å | 1.37Å | Aromatic |
| CAT | CAU | sing | 1.39Å | 1.37Å | Aromatic |
| CAS | CAQ | sing | 1.38Å | 1.42Å | Aromatic |
| CAU | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAO | sing | 1.51Å | 1.55Å | |
| CAQ | NAW | doub | 1.32Å | 1.36Å | Aromatic |
| CAO | NAN | sing | 1.47Å | 1.46Å | |
| CAV | NAW | sing | 1.32Å | 1.39Å | Aromatic |
| NAN | CAP | sing | 1.47Å | 1.46Å | |
| NAN | CAM | sing | 1.47Å | 1.45Å | |
| CAP | CAR | sing | 1.51Å | 1.56Å | |
| CAM | CAK | sing | 1.51Å | 1.53Å | |
| CAR | NAX | doub | 1.32Å | 1.36Å | Aromatic |
| CAR | CBB | sing | 1.38Å | 1.40Å | Aromatic |
| CAB | NAA | sing | 1.32Å | 1.36Å | Aromatic |
| CAB | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| NAX | CAY | sing | 1.32Å | 1.38Å | Aromatic |
| CAK | NAL | doub | 1.32Å | 1.33Å | Aromatic |
| CAK | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| NAL | CAG | sing | 1.33Å | 1.32Å | Aromatic |
| NAA | CAF | doub | 1.33Å | 1.36Å | Aromatic |
| CBB | CBA | doub | 1.39Å | 1.38Å | Aromatic |
| CAC | CAD | sing | 1.39Å | 1.36Å | Aromatic |
| CAF | CAG | sing | 1.48Å | 1.50Å | |
| CAF | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAH | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAI | doub | 1.39Å | 1.41Å | Aromatic |
| CAY | CAZ | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAE | doub | 1.39Å | 1.37Å | Aromatic |
| CBA | CAZ | sing | 1.39Å | 1.37Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.41Å | Aromatic |
| CAB | H1 | sing | 1.08Å | 1.08Å | |
| CAC | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAO | H10 | sing | 1.09Å | 1.10Å | |
| CAO | H11 | sing | 1.09Å | 1.10Å | |
| CAP | H12 | sing | 1.09Å | 1.10Å | |
| CAP | H13 | sing | 1.09Å | 1.10Å | |
| CAS | H14 | sing | 1.08Å | 1.08Å | |
| CAT | H15 | sing | 1.08Å | 1.08Å | |
| CAU | H16 | sing | 1.08Å | 1.08Å | |
| CAV | H17 | sing | 1.08Å | 1.08Å | |
| CAY | H18 | sing | 1.08Å | 1.08Å | |
| CAZ | H19 | sing | 1.08Å | 1.08Å | |
| CBA | H20 | sing | 1.08Å | 1.08Å | |
| CBB | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAS | CAT | CAU | 120.3° | 118.5° |
| CAT | CAS | CAQ | 119.5° | 119.1° |
| CAT | CAS | H14 | 120.2° | 120.5° |
| CAS | CAT | H15 | 119.8° | 120.7° |
| CAT | CAU | CAV | 120.6° | 119.1° |
| CAU | CAT | H15 | 119.9° | 120.8° |
| CAT | CAU | H16 | 119.7° | 120.5° |
| CAS | CAQ | CAO | 120.8° | 119.6° |
| CAS | CAQ | NAW | 119.9° | 120.7° |
| CAQ | CAS | H14 | 120.2° | 120.4° |
| CAU | CAV | NAW | 119.4° | 120.8° |
| CAV | CAU | H16 | 119.7° | 120.4° |
| CAU | CAV | H17 | 120.3° | 119.6° |
| CAO | CAQ | NAW | 119.3° | 119.6° |
| CAQ | CAO | NAN | 107.8° | 109.5° |
| CAQ | CAO | H10 | 109.9° | 109.5° |
| CAQ | CAO | H11 | 109.9° | 109.5° |
| CAQ | NAW | CAV | 120.2° | 121.8° |
| CAO | NAN | CAP | 111.8° | 111.0° |
| CAO | NAN | CAM | 107.3° | 111.0° |
| NAN | CAO | H10 | 109.9° | 109.5° |
| NAN | CAO | H11 | 109.9° | 109.5° |
| NAW | CAV | H17 | 120.3° | 119.6° |
| CAP | NAN | CAM | 108.3° | 111.0° |
| NAN | CAP | CAR | 107.3° | 109.5° |
| NAN | CAP | H12 | 110.0° | 109.4° |
| NAN | CAP | H13 | 110.0° | 109.5° |
| NAN | CAM | CAK | 101.7° | 109.5° |
| NAN | CAM | H8 | 111.4° | 109.5° |
| NAN | CAM | H9 | 111.4° | 109.5° |
| CAP | CAR | NAX | 118.9° | 119.7° |
| CAP | CAR | CBB | 121.0° | 119.6° |
| CAR | CAP | H12 | 110.0° | 109.5° |
| CAR | CAP | H13 | 110.0° | 109.5° |
| CAM | CAK | NAL | 113.6° | 119.6° |
| CAM | CAK | CAJ | 124.8° | 119.6° |
| CAK | CAM | H8 | 111.4° | 109.4° |
| CAK | CAM | H9 | 111.4° | 109.4° |
| NAX | CAR | CBB | 120.1° | 120.8° |
| CAR | NAX | CAY | 119.4° | 121.7° |
| CAR | CBB | CBA | 120.0° | 119.2° |
| CAR | CBB | H21 | 120.0° | 120.5° |
| NAA | CAB | CAC | 121.2° | 120.9° |
| CAB | NAA | CAF | 118.2° | 121.6° |
| NAA | CAB | H1 | 119.4° | 119.6° |
| CAB | CAC | CAD | 119.9° | 119.3° |
| CAC | CAB | H1 | 119.4° | 119.5° |
| CAB | CAC | H2 | 120.0° | 120.4° |
| NAX | CAY | CAZ | 121.1° | 120.8° |
| NAX | CAY | H18 | 119.4° | 119.6° |
| NAL | CAK | CAJ | 121.6° | 120.9° |
| CAK | NAL | CAG | 122.2° | 121.6° |
| CAK | CAJ | CAI | 117.6° | 119.4° |
| CAK | CAJ | H7 | 121.2° | 120.3° |
| NAL | CAG | CAF | 114.7° | 119.7° |
| NAL | CAG | CAH | 120.7° | 120.6° |
| NAA | CAF | CAG | 114.9° | 119.8° |
| NAA | CAF | CAE | 121.5° | 120.5° |
| CBB | CBA | CAZ | 120.4° | 118.4° |
| CBB | CBA | H20 | 119.8° | 120.8° |
| CBA | CBB | H21 | 120.0° | 120.3° |
| CAC | CAD | CAE | 119.7° | 118.5° |
| CAD | CAC | H2 | 120.1° | 120.3° |
| CAC | CAD | H3 | 120.2° | 120.8° |
| CAG | CAF | CAE | 123.5° | 119.7° |
| CAF | CAG | CAH | 124.5° | 119.7° |
| CAF | CAE | CAD | 119.5° | 119.1° |
| CAF | CAE | H4 | 120.3° | 120.5° |
| CAG | CAH | CAI | 118.3° | 119.1° |
| CAG | CAH | H5 | 120.8° | 120.4° |
| CAJ | CAI | CAH | 119.5° | 118.5° |
| CAJ | CAI | H6 | 120.3° | 120.7° |
| CAI | CAJ | H7 | 121.2° | 120.3° |
| CAY | CAZ | CBA | 119.0° | 119.2° |
| CAZ | CAY | H18 | 119.4° | 119.6° |
| CAY | CAZ | H19 | 120.5° | 120.4° |
| CAE | CAD | H3 | 120.1° | 120.7° |
| CAD | CAE | H4 | 120.2° | 120.4° |
| CBA | CAZ | H19 | 120.5° | 120.4° |
| CAZ | CBA | H20 | 119.8° | 120.8° |
| CAI | CAH | H5 | 120.8° | 120.5° |
| CAH | CAI | H6 | 120.3° | 120.8° |
| H8 | CAM | H9 | 109.5° | 109.5° |
| H10 | CAO | H11 | 109.5° | 109.4° |
| H12 | CAP | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAS | CAT | CAU | H15 | 180.0° | 179.9° |
| CAT | CAS | CAQ | H14 | 180.0° | 180.0° |
| CAS | CAT | CAU | CAV | 0.4° | 0.1° |
| CAT | CAS | CAQ | CAO | 179.6° | 180.0° |
| CAT | CAS | CAQ | NAW | 0.7° | 0.2° |
| CAS | CAT | CAU | H16 | 179.6° | 180.0° |
| CAU | CAT | CAS | CAQ | 0.8° | 0.0° |
| CAT | CAU | CAV | H16 | 180.0° | 180.0° |
| CAT | CAU | CAV | NAW | 1.6° | 0.1° |
| CAU | CAT | CAS | H14 | 179.2° | 180.0° |
| CAT | CAU | CAV | H17 | 178.4° | 179.9° |
| CAS | CAQ | CAO | NAW | 178.9° | 179.7° |
| CAS | CAQ | CAO | NAN | 133.9° | 95.3° |
| CAS | CAQ | NAW | CAV | 0.6° | 0.5° |
| CAS | CAQ | CAO | H10 | 14.2° | 144.7° |
| CAS | CAQ | CAO | H11 | 106.4° | 24.7° |
| CAQ | CAS | CAT | H15 | 179.2° | 179.9° |
| CAU | CAV | NAW | CAQ | 1.7° | 0.4° |
| CAU | CAV | NAW | H17 | 180.0° | 179.9° |
| CAV | CAU | CAT | H15 | 179.6° | 180.0° |
| CAQ | CAO | NAN | H10 | 119.7° | 120.0° |
| CAQ | CAO | NAN | H11 | 119.7° | 120.0° |
| CAO | CAQ | NAW | CAV | 178.3° | 179.8° |
| CAQ | CAO | NAN | CAP | 147.9° | 66.0° |
| CAQ | CAO | NAN | CAM | 93.5° | 170.0° |
| CAQ | CAO | H10 | H11 | 120.8° | 120.0° |
| CAO | CAQ | CAS | H14 | 0.4° | 0.0° |
| NAW | CAQ | CAO | NAN | 47.2° | 85.0° |
| NAW | CAQ | CAO | H10 | 166.9° | 35.0° |
| NAW | CAQ | CAO | H11 | 72.5° | 155.0° |
| NAW | CAQ | CAS | H14 | 179.3° | 179.7° |
| CAQ | NAW | CAV | H17 | 178.3° | 179.7° |
| CAO | NAN | CAP | CAM | 118.0° | 124.0° |
| CAO | NAN | CAP | CAR | 149.9° | 163.8° |
| CAO | NAN | CAM | CAK | 135.7° | 76.1° |
| CAO | NAN | CAM | H8 | 16.9° | 43.9° |
| CAO | NAN | CAM | H9 | 105.6° | 163.9° |
| NAN | CAO | H10 | H11 | 120.8° | 120.0° |
| CAO | NAN | CAP | H12 | 90.4° | 76.2° |
| CAO | NAN | CAP | H13 | 30.3° | 43.7° |
| NAW | CAV | CAU | H16 | 178.4° | 179.8° |
| NAN | CAP | CAR | H12 | 119.7° | 119.9° |
| NAN | CAP | CAR | H13 | 119.7° | 120.0° |
| CAP | NAN | CAM | CAK | 103.5° | 159.9° |
| NAN | CAP | CAR | NAX | 42.1° | 86.3° |
| NAN | CAP | CAR | CBB | 138.6° | 94.1° |
| CAP | NAN | CAM | H8 | 137.8° | 80.1° |
| CAP | NAN | CAM | H9 | 15.3° | 39.9° |
| CAP | NAN | CAO | H10 | 92.4° | 54.0° |
| CAP | NAN | CAO | H11 | 28.2° | 174.0° |
| NAN | CAP | H12 | H13 | 121.0° | 120.0° |
| CAM | NAN | CAP | CAR | 92.1° | 72.2° |
| NAN | CAM | CAK | H8 | 118.7° | 120.0° |
| NAN | CAM | CAK | H9 | 118.8° | 120.1° |
| NAN | CAM | CAK | NAL | 19.1° | 85.2° |
| NAN | CAM | CAK | CAJ | 159.5° | 94.1° |
| NAN | CAM | H8 | H9 | 123.6° | 120.0° |
| CAM | NAN | CAO | H10 | 26.2° | 70.0° |
| CAM | NAN | CAO | H11 | 146.8° | 50.0° |
| CAM | NAN | CAP | H12 | 27.6° | 47.8° |
| CAM | NAN | CAP | H13 | 148.3° | 167.7° |
| CAP | CAR | NAX | CBB | 179.3° | 179.6° |
| CAP | CAR | NAX | CAY | 179.5° | 180.0° |
| CAP | CAR | CBB | CBA | 179.9° | 180.0° |
| CAR | CAP | H12 | H13 | 121.0° | 120.1° |
| CAP | CAR | CBB | H21 | 0.0° | 0.1° |
| CAM | CAK | NAL | CAJ | 178.7° | 179.4° |
| CAM | CAK | NAL | CAG | 179.6° | 180.0° |
| CAM | CAK | CAJ | CAI | 179.9° | 179.7° |
| CAM | CAK | CAJ | H7 | 0.1° | 0.4° |
| CAK | CAM | H8 | H9 | 123.6° | 119.9° |
| NAX | CAR | CBB | CBA | 0.7° | 0.3° |
| CAR | NAX | CAY | CAZ | 0.2° | 0.1° |
| NAX | CAR | CAP | H12 | 161.8° | 33.7° |
| NAX | CAR | CAP | H13 | 77.6° | 153.7° |
| CAR | NAX | CAY | H18 | 179.8° | 179.7° |
| NAX | CAR | CBB | H21 | 179.3° | 179.7° |
| CBB | CAR | NAX | CAY | 0.2° | 0.4° |
| CAR | CBB | CBA | H21 | 180.0° | 179.9° |
| CAR | CBB | CBA | CAZ | 0.7° | 0.0° |
| CBB | CAR | CAP | H12 | 18.9° | 146.0° |
| CBB | CAR | CAP | H13 | 101.7° | 25.9° |
| CAR | CBB | CBA | H20 | 179.3° | 179.7° |
| NAA | CAB | CAC | H1 | 180.0° | 179.6° |
| NAA | CAB | CAC | CAD | 0.5° | 0.1° |
| CAB | NAA | CAF | CAG | 178.6° | 180.0° |
| CAB | NAA | CAF | CAE | 0.7° | 0.0° |
| NAA | CAB | CAC | H2 | 179.5° | 180.0° |
| CAC | CAB | NAA | CAF | 0.9° | 0.0° |
| CAB | CAC | CAD | H2 | 180.0° | 179.9° |
| CAB | CAC | CAD | CAE | 0.1° | 0.0° |
| CAB | CAC | CAD | H3 | 179.9° | 179.9° |
| NAX | CAY | CAZ | H18 | 180.0° | 179.8° |
| NAX | CAY | CAZ | CBA | 0.1° | 0.2° |
| NAX | CAY | CAZ | H19 | 179.9° | 179.7° |
| CAK | NAL | CAG | CAF | 179.6° | 179.7° |
| CAK | NAL | CAG | CAH | 1.7° | 0.6° |
| NAL | CAK | CAJ | CAI | 1.4° | 0.3° |
| NAL | CAK | CAJ | H7 | 178.6° | 179.7° |
| NAL | CAK | CAM | H8 | 99.6° | 34.8° |
| NAL | CAK | CAM | H9 | 137.9° | 154.7° |
| CAJ | CAK | NAL | CAG | 1.7° | 0.6° |
| CAK | CAJ | CAI | H7 | 180.0° | 180.0° |
| CAK | CAJ | CAI | CAH | 1.2° | 0.0° |
| CAK | CAJ | CAI | H6 | 178.8° | 180.0° |
| CAJ | CAK | CAM | H8 | 81.7° | 145.9° |
| CAJ | CAK | CAM | H9 | 40.8° | 25.9° |
| NAL | CAG | CAF | NAA | 29.0° | 179.7° |
| NAL | CAG | CAF | CAH | 177.8° | 179.7° |
| NAL | CAG | CAF | CAE | 151.8° | 0.3° |
| NAL | CAG | CAH | CAI | 1.5° | 0.3° |
| NAL | CAG | CAH | H5 | 178.5° | 179.7° |
| NAA | CAF | CAG | CAE | 179.3° | 180.0° |
| NAA | CAF | CAG | CAH | 148.8° | 0.0° |
| NAA | CAF | CAE | CAD | 0.1° | 0.0° |
| CAF | NAA | CAB | H1 | 179.1° | 179.6° |
| NAA | CAF | CAE | H4 | 180.0° | 179.9° |
| CBB | CBA | CAZ | CAY | 0.4° | 0.2° |
| CBB | CBA | CAZ | H20 | 180.0° | 179.7° |
| CBB | CBA | CAZ | H19 | 179.7° | 179.7° |
| CAC | CAD | CAE | CAF | 0.4° | 0.0° |
| CAC | CAD | CAE | H3 | 180.0° | 180.0° |
| CAD | CAC | CAB | H1 | 179.5° | 179.7° |
| CAC | CAD | CAE | H4 | 179.6° | 179.9° |
| CAG | CAF | CAE | CAD | 179.2° | 180.0° |
| CAF | CAG | CAH | CAI | 179.1° | 180.0° |
| CAG | CAF | CAE | H4 | 0.8° | 0.1° |
| CAF | CAG | CAH | H5 | 0.9° | 0.0° |
| CAE | CAF | CAG | CAH | 30.5° | NaN° |
| CAF | CAE | CAD | H4 | 180.0° | 179.9° |
| CAF | CAE | CAD | H3 | 179.6° | 180.0° |
| CAG | CAH | CAI | CAJ | 1.2° | 0.0° |
| CAG | CAH | CAI | H5 | 180.0° | 180.0° |
| CAG | CAH | CAI | H6 | 178.8° | 180.0° |
| CAJ | CAI | CAH | H6 | 180.0° | 180.0° |
| CAJ | CAI | CAH | H5 | 178.8° | 180.0° |
| CAY | CAZ | CBA | H19 | 180.0° | 180.0° |
| CAY | CAZ | CBA | H20 | 179.6° | 179.9° |
| CAE | CAD | CAC | H2 | 179.9° | 180.0° |
| CBA | CAZ | CAY | H18 | 179.9° | 180.0° |
| CAZ | CBA | CBB | H21 | 179.3° | 180.0° |
| CAH | CAI | CAJ | H7 | 178.8° | 180.0° |
| H1 | CAB | CAC | H2 | 0.5° | 0.4° |
| H2 | CAC | CAD | H3 | 0.1° | 0.0° |
| H3 | CAD | CAE | H4 | 0.4° | 0.0° |
| H5 | CAH | CAI | H6 | 1.2° | 0.0° |
| H6 | CAI | CAJ | H7 | 1.2° | 0.0° |
| H14 | CAS | CAT | H15 | 0.8° | 0.1° |
| H15 | CAT | CAU | H16 | 0.4° | 0.1° |
| H16 | CAU | CAV | H17 | 1.6° | 0.1° |
| H18 | CAY | CAZ | H19 | 0.1° | 0.0° |
| H19 | CAZ | CBA | H20 | 0.3° | 0.0° |
| H20 | CBA | CBB | H21 | 0.7° | 0.3° |
