6HL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAI | doub | 1.36Å | 1.40Å | Aromatic |
| CAJ | CAE | sing | 1.41Å | 1.40Å | Aromatic |
| CAF | CAE | doub | 1.41Å | 1.39Å | Aromatic |
| CAF | CAA | sing | 1.36Å | 1.39Å | Aromatic |
| CAI | CAH | sing | 1.39Å | 1.38Å | Aromatic |
| CAE | CAD | sing | 1.42Å | 1.40Å | Aromatic |
| CAA | CAB | doub | 1.39Å | 1.40Å | Aromatic |
| CAH | CAG | doub | 1.36Å | 1.40Å | Aromatic |
| CAD | CAG | sing | 1.40Å | 1.39Å | Aromatic |
| CAD | CAC | doub | 1.41Å | 1.41Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.41Å | Aromatic |
| CAC | CAO | sing | 1.48Å | 1.37Å | |
| CAO | NAN | doub | 1.31Å | 1.32Å | Aromatic |
| CAO | C5 | sing | 1.46Å | 1.37Å | Aromatic |
| NBD | C6 | sing | 1.38Å | 1.35Å | |
| NAN | NAM | sing | 1.40Å | 1.20Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| NAM | C4 | sing | 1.36Å | 1.33Å | Aromatic |
| NAM | CAY | sing | 1.46Å | 1.49Å | |
| C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| CAX | CAY | sing | 1.53Å | 1.56Å | |
| CAX | NAW | sing | 1.47Å | 1.48Å | |
| CAY | CAT | sing | 1.53Å | 1.56Å | |
| CAT | CAU | sing | 1.53Å | 1.52Å | |
| CAV | NAW | sing | 1.47Å | 1.44Å | |
| CAV | CAU | sing | 1.53Å | 1.50Å | |
| NAW | CAZ | sing | 1.35Å | 1.33Å | |
| N3 | C2 | sing | 1.32Å | 1.41Å | Aromatic |
| CAZ | CBB | sing | 1.47Å | 1.51Å | |
| CAZ | OBA | doub | 1.22Å | 1.23Å | |
| CBB | CBC | doub | 1.33Å | 1.48Å | |
| CBC | H1 | sing | 1.08Å | 1.08Å | |
| CBC | H2 | sing | 1.08Å | 1.08Å | |
| CBB | H4 | sing | 1.08Å | 1.08Å | |
| CAX | H6 | sing | 1.09Å | 1.10Å | |
| CAX | H7 | sing | 1.09Å | 1.10Å | |
| CAV | H8 | sing | 1.09Å | 1.10Å | |
| CAV | H9 | sing | 1.09Å | 1.10Å | |
| CAU | H10 | sing | 1.09Å | 1.10Å | |
| CAU | H11 | sing | 1.09Å | 1.10Å | |
| CAT | H12 | sing | 1.09Å | 1.10Å | |
| CAT | H13 | sing | 1.09Å | 1.10Å | |
| CAY | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| NBD | H16 | sing | 0.97Å | 1.00Å | |
| NBD | H17 | sing | 0.97Å | 1.00Å | |
| CAG | H18 | sing | 1.08Å | 1.08Å | |
| CAH | H19 | sing | 1.08Å | 1.08Å | |
| CAI | H20 | sing | 1.08Å | 1.08Å | |
| CAJ | H21 | sing | 1.08Å | 1.08Å | |
| CAF | H22 | sing | 1.08Å | 1.08Å | |
| CAA | H23 | sing | 1.08Å | 1.08Å | |
| CAB | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAJ | CAE | 121.3° | 119.7° |
| CAJ | CAI | CAH | 118.0° | 121.0° |
| CAJ | CAI | H20 | 121.0° | 119.5° |
| CAI | CAJ | H21 | 119.4° | 120.2° |
| CAJ | CAE | CAF | 119.0° | 121.2° |
| CAJ | CAE | CAD | 121.1° | 119.3° |
| CAE | CAJ | H21 | 119.3° | 120.1° |
| CAE | CAF | CAA | 119.6° | 120.1° |
| CAF | CAE | CAD | 119.9° | 119.5° |
| CAE | CAF | H22 | 120.2° | 119.9° |
| CAF | CAA | CAB | 120.4° | 121.2° |
| CAA | CAF | H22 | 120.2° | 120.0° |
| CAF | CAA | H23 | 119.8° | 119.4° |
| CAI | CAH | CAG | 119.9° | 120.9° |
| CAI | CAH | H19 | 120.0° | 119.6° |
| CAH | CAI | H20 | 121.0° | 119.5° |
| CAE | CAD | CAG | 116.3° | 119.4° |
| CAE | CAD | CAC | 122.0° | 119.3° |
| CAA | CAB | CAC | 121.5° | 120.7° |
| CAB | CAA | H23 | 119.8° | 119.4° |
| CAA | CAB | H24 | 119.3° | 119.7° |
| CAH | CAG | CAD | 123.4° | 119.7° |
| CAH | CAG | H18 | 118.3° | 120.2° |
| CAG | CAH | H19 | 120.1° | 119.5° |
| CAG | CAD | CAC | 121.8° | 121.3° |
| CAD | CAG | H18 | 118.3° | 120.1° |
| CAD | CAC | CAB | 116.6° | 119.3° |
| CAD | CAC | CAO | 122.7° | 120.4° |
| CAB | CAC | CAO | 120.7° | 120.3° |
| CAC | CAB | H24 | 119.2° | 119.6° |
| CAC | CAO | NAN | 121.6° | 126.3° |
| CAC | CAO | C5 | 130.8° | 126.4° |
| NAN | CAO | C5 | 107.6° | 107.3° |
| CAO | NAN | NAM | 110.4° | 109.9° |
| CAO | C5 | C6 | 138.6° | 135.0° |
| CAO | C5 | C4 | 103.6° | 106.5° |
| NBD | C6 | C5 | 122.1° | 120.8° |
| NBD | C6 | N1 | 116.1° | 120.8° |
| C6 | NBD | H16 | 109.5° | 120.0° |
| C6 | NBD | H17 | 109.5° | 120.0° |
| NAN | NAM | C4 | 110.9° | 109.5° |
| NAN | NAM | CAY | 122.6° | 125.3° |
| C6 | C5 | C4 | 117.8° | 118.6° |
| C5 | C6 | N1 | 121.8° | 118.3° |
| C5 | C4 | NAM | 107.5° | 106.9° |
| C5 | C4 | N3 | 122.6° | 118.7° |
| C6 | N1 | C2 | 120.6° | 121.1° |
| C4 | NAM | CAY | 126.4° | 125.2° |
| NAM | C4 | N3 | 129.9° | 134.5° |
| NAM | CAY | CAX | 108.0° | 109.5° |
| NAM | CAY | CAT | 117.0° | 109.4° |
| NAM | CAY | H14 | 107.1° | 109.6° |
| C4 | N3 | C2 | 119.9° | 120.7° |
| N1 | C2 | N3 | 117.4° | 122.7° |
| N1 | C2 | H15 | 121.3° | 118.7° |
| CAY | CAX | NAW | 111.0° | 108.8° |
| CAX | CAY | CAT | 111.6° | 109.3° |
| CAY | CAX | H6 | 109.1° | 109.6° |
| CAY | CAX | H7 | 109.1° | 109.6° |
| CAX | CAY | H14 | 106.2° | 109.5° |
| CAX | NAW | CAV | 115.5° | 118.7° |
| CAX | NAW | CAZ | 127.0° | 120.7° |
| NAW | CAX | H6 | 109.1° | 109.6° |
| NAW | CAX | H7 | 109.1° | 109.6° |
| CAY | CAT | CAU | 105.2° | 109.4° |
| CAY | CAT | H12 | 110.5° | 109.3° |
| CAY | CAT | H13 | 110.5° | 109.7° |
| CAT | CAY | H14 | 106.3° | 109.5° |
| CAT | CAU | CAV | 108.0° | 109.3° |
| CAT | CAU | H10 | 109.8° | 109.5° |
| CAT | CAU | H11 | 109.9° | 109.5° |
| CAU | CAT | H12 | 110.5° | 109.4° |
| CAU | CAT | H13 | 110.5° | 109.5° |
| NAW | CAV | CAU | 106.3° | 108.8° |
| CAV | NAW | CAZ | 117.5° | 120.6° |
| NAW | CAV | H8 | 110.2° | 109.6° |
| NAW | CAV | H9 | 110.2° | 109.6° |
| CAU | CAV | H8 | 110.2° | 109.6° |
| CAU | CAV | H9 | 110.3° | 109.6° |
| CAV | CAU | H10 | 109.8° | 109.5° |
| CAV | CAU | H11 | 109.8° | 109.5° |
| NAW | CAZ | CBB | 119.9° | 120.0° |
| NAW | CAZ | OBA | 121.8° | 120.0° |
| N3 | C2 | H15 | 121.3° | 118.6° |
| CBB | CAZ | OBA | 118.3° | 120.0° |
| CAZ | CBB | CBC | 101.4° | 120.0° |
| CAZ | CBB | H4 | 129.3° | 120.0° |
| CBB | CBC | H1 | 120.0° | 120.0° |
| CBB | CBC | H2 | 120.0° | 120.0° |
| CBC | CBB | H4 | 129.3° | 120.0° |
| H1 | CBC | H2 | 120.0° | 120.1° |
| H6 | CAX | H7 | 109.5° | 109.7° |
| H8 | CAV | H9 | 109.5° | 109.7° |
| H10 | CAU | H11 | 109.5° | 109.5° |
| H12 | CAT | H13 | 109.5° | 109.5° |
| H16 | NBD | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAJ | CAE | H21 | 180.0° | 180.0° |
| CAI | CAJ | CAE | CAF | 179.0° | 180.0° |
| CAJ | CAI | CAH | H20 | 180.0° | 180.0° |
| CAI | CAJ | CAE | CAD | 0.1° | 0.0° |
| CAJ | CAI | CAH | CAG | 1.3° | 0.0° |
| CAJ | CAI | CAH | H19 | 178.7° | 180.0° |
| CAJ | CAE | CAF | CAD | 178.9° | 180.0° |
| CAJ | CAE | CAF | CAA | 179.2° | 180.0° |
| CAE | CAJ | CAI | CAH | 0.5° | 0.0° |
| CAJ | CAE | CAD | CAG | 0.2° | 0.0° |
| CAJ | CAE | CAD | CAC | 179.8° | 180.0° |
| CAE | CAJ | CAI | H20 | 179.5° | 180.0° |
| CAJ | CAE | CAF | H22 | 0.8° | 0.0° |
| CAE | CAF | CAA | H22 | 180.0° | 180.0° |
| CAE | CAF | CAA | CAB | 0.1° | 0.3° |
| CAF | CAE | CAD | CAG | 178.7° | 180.0° |
| CAF | CAE | CAD | CAC | 0.9° | 0.0° |
| CAF | CAE | CAJ | H21 | 1.0° | 0.1° |
| CAE | CAF | CAA | H23 | 179.9° | 180.0° |
| CAA | CAF | CAE | CAD | 0.3° | 0.0° |
| CAF | CAA | CAB | H23 | 180.0° | 179.7° |
| CAF | CAA | CAB | CAC | 0.6° | 0.5° |
| CAF | CAA | CAB | H24 | 179.5° | 180.0° |
| CAI | CAH | CAG | H19 | 180.0° | 180.0° |
| CAI | CAH | CAG | CAD | 1.6° | 0.0° |
| CAI | CAH | CAG | H18 | 178.4° | 179.9° |
| CAH | CAI | CAJ | H21 | 179.5° | 179.9° |
| CAE | CAD | CAG | CAH | 1.0° | 0.0° |
| CAE | CAD | CAG | CAC | 179.7° | 180.0° |
| CAE | CAD | CAC | CAB | 1.3° | 0.2° |
| CAE | CAD | CAC | CAO | 178.6° | 180.0° |
| CAE | CAD | CAG | H18 | 179.0° | 179.9° |
| CAD | CAE | CAJ | H21 | 179.9° | 180.0° |
| CAD | CAE | CAF | H22 | 179.8° | 180.0° |
| CAA | CAB | CAC | CAD | 1.2° | 0.5° |
| CAA | CAB | CAC | H24 | 180.0° | 179.5° |
| CAA | CAB | CAC | CAO | 178.8° | 179.7° |
| CAB | CAA | CAF | H22 | 179.9° | 179.8° |
| CAH | CAG | CAD | H18 | 180.0° | 179.9° |
| CAH | CAG | CAD | CAC | 179.3° | 180.0° |
| CAG | CAH | CAI | H20 | 178.7° | 179.9° |
| CAG | CAD | CAC | CAB | 178.3° | 179.7° |
| CAG | CAD | CAC | CAO | 1.7° | 0.0° |
| CAD | CAG | CAH | H19 | 178.4° | 180.0° |
| CAD | CAC | CAB | CAO | 180.0° | 179.8° |
| CAD | CAC | CAO | NAN | 120.7° | 54.2° |
| CAD | CAC | CAO | C5 | 59.9° | 125.7° |
| CAC | CAD | CAG | H18 | 0.7° | 0.1° |
| CAD | CAC | CAB | H24 | 178.9° | 180.0° |
| CAB | CAC | CAO | NAN | 59.3° | 125.6° |
| CAB | CAC | CAO | C5 | 120.1° | 54.5° |
| CAC | CAB | CAA | H23 | 179.4° | 179.7° |
| CAC | CAO | NAN | C5 | 179.5° | 179.9° |
| CAC | CAO | NAN | NAM | 179.5° | 180.0° |
| CAC | CAO | C5 | C6 | 1.5° | 0.2° |
| CAC | CAO | C5 | C4 | 179.8° | 179.8° |
| CAO | CAC | CAB | H24 | 1.1° | 0.2° |
| NAN | CAO | C5 | C6 | 179.0° | 179.9° |
| NAN | CAO | C5 | C4 | 0.4° | 0.1° |
| CAO | NAN | NAM | C4 | 1.1° | 0.2° |
| CAO | NAN | NAM | CAY | 177.7° | 179.7° |
| CAO | C5 | C6 | NBD | 2.3° | 0.0° |
| C5 | CAO | NAN | NAM | 0.9° | 0.1° |
| CAO | C5 | C6 | C4 | 178.5° | 180.0° |
| CAO | C5 | C6 | N1 | 178.7° | 180.0° |
| CAO | C5 | C4 | NAM | 0.2° | 0.3° |
| CAO | C5 | C4 | N3 | 179.7° | 180.0° |
| NBD | C6 | C5 | N1 | 178.9° | 180.0° |
| NBD | C6 | C5 | C4 | 179.2° | 179.9° |
| NBD | C6 | N1 | C2 | 178.7° | 180.0° |
| C6 | NBD | H16 | H17 | 120.0° | 180.0° |
| NAN | NAM | C4 | C5 | 0.8° | 0.3° |
| NAN | NAM | C4 | CAY | 176.5° | 180.0° |
| NAN | NAM | C4 | N3 | 179.8° | 180.0° |
| NAN | NAM | CAY | CAX | 44.8° | 59.9° |
| NAN | NAM | CAY | CAT | 82.1° | 59.9° |
| NAN | NAM | CAY | H14 | 158.9° | 179.9° |
| C6 | C5 | C4 | NAM | 178.8° | 179.7° |
| C6 | C5 | C4 | N3 | 0.7° | 0.0° |
| C5 | C6 | N1 | C2 | 0.3° | 0.0° |
| C5 | C6 | NBD | H16 | 179.0° | 7.5° |
| C5 | C6 | NBD | H17 | 61.0° | 172.4° |
| C4 | C5 | C6 | N1 | 0.2° | 0.0° |
| C5 | C4 | NAM | N3 | 179.4° | 179.7° |
| C5 | C4 | NAM | CAY | 177.3° | 179.7° |
| C5 | C4 | N3 | C2 | 0.6° | 0.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.1° |
| C6 | N1 | C2 | H15 | 179.6° | 180.0° |
| N1 | C6 | NBD | H16 | 0.0° | 172.4° |
| N1 | C6 | NBD | H17 | 120.0° | 7.6° |
| C4 | NAM | CAY | CAX | 131.2° | 120.0° |
| C4 | NAM | CAY | CAT | 101.9° | 120.2° |
| NAM | C4 | N3 | C2 | 178.7° | 179.6° |
| C4 | NAM | CAY | H14 | 17.2° | 0.1° |
| CAY | NAM | C4 | N3 | 3.3° | 0.0° |
| NAM | CAY | CAX | CAT | 129.9° | 119.8° |
| NAM | CAY | CAX | H14 | 114.6° | 120.2° |
| NAM | CAY | CAX | NAW | 175.2° | 174.6° |
| NAM | CAY | CAT | H14 | 119.5° | 120.1° |
| NAM | CAY | CAT | CAU | 179.7° | 178.4° |
| NAM | CAY | CAX | H6 | 64.6° | 54.8° |
| NAM | CAY | CAX | H7 | 55.0° | 65.7° |
| NAM | CAY | CAT | H12 | 61.0° | 58.7° |
| NAM | CAY | CAT | H13 | 60.4° | 61.5° |
| C4 | N3 | C2 | N1 | 0.1° | 0.1° |
| C4 | N3 | C2 | H15 | 179.9° | 180.0° |
| N1 | C2 | N3 | H15 | 180.0° | 179.9° |
| CAY | CAX | NAW | H6 | 120.2° | 119.8° |
| CAY | CAX | NAW | H7 | 120.2° | 119.8° |
| CAX | CAY | CAT | H14 | 115.4° | 120.0° |
| CAX | CAY | CAT | CAU | 55.2° | 61.6° |
| CAY | CAX | NAW | CAV | 48.8° | 53.4° |
| CAY | CAX | NAW | CAZ | 133.6° | 126.3° |
| CAY | CAX | H6 | H7 | 119.3° | 120.3° |
| CAX | CAY | CAT | H12 | 64.1° | 178.6° |
| CAX | CAY | CAT | H13 | 174.6° | 58.5° |
| NAW | CAX | CAY | CAT | 45.3° | 54.8° |
| CAX | NAW | CAV | CAZ | 177.8° | 179.7° |
| CAX | NAW | CAV | CAU | 60.8° | 53.4° |
| CAX | NAW | CAZ | CBB | 4.9° | 175.0° |
| CAX | NAW | CAZ | OBA | 176.3° | 5.0° |
| NAW | CAX | H6 | H7 | 119.3° | 120.3° |
| CAX | NAW | CAV | H8 | 179.7° | 173.1° |
| CAX | NAW | CAV | H9 | 58.8° | 66.4° |
| NAW | CAX | CAY | H14 | 70.2° | 65.2° |
| CAY | CAT | CAU | H12 | 119.3° | 119.7° |
| CAY | CAT | CAU | H13 | 119.3° | 120.2° |
| CAY | CAT | CAU | CAV | 68.4° | 61.6° |
| CAT | CAY | CAX | H6 | 165.5° | 65.1° |
| CAT | CAY | CAX | H7 | 74.9° | 174.5° |
| CAY | CAT | CAU | H10 | 171.8° | 58.3° |
| CAY | CAT | CAU | H11 | 51.4° | 178.5° |
| CAY | CAT | H12 | H13 | 122.0° | 120.2° |
| CAT | CAU | CAV | NAW | 70.9° | 54.6° |
| CAT | CAU | CAV | H10 | 119.8° | 120.0° |
| CAT | CAU | CAV | H11 | 119.8° | 120.0° |
| CAT | CAU | CAV | H8 | 169.6° | 174.4° |
| CAT | CAU | CAV | H9 | 48.6° | 65.1° |
| CAT | CAU | H10 | H11 | 120.7° | 120.1° |
| CAU | CAT | H12 | H13 | 122.0° | 120.0° |
| CAU | CAT | CAY | H14 | 60.2° | 58.4° |
| NAW | CAV | CAU | H8 | 119.5° | 119.8° |
| NAW | CAV | CAU | H9 | 119.5° | 119.8° |
| CAV | NAW | CAZ | CBB | 177.6° | 4.7° |
| CAV | NAW | CAZ | OBA | 1.2° | 175.3° |
| CAV | NAW | CAX | H6 | 169.1° | 66.5° |
| CAV | NAW | CAX | H7 | 71.4° | 173.1° |
| NAW | CAV | H8 | H9 | 121.4° | 120.4° |
| NAW | CAV | CAU | H10 | 169.3° | 65.3° |
| NAW | CAV | CAU | H11 | 48.9° | 174.6° |
| CAU | CAV | NAW | CAZ | 121.5° | 126.4° |
| CAU | CAV | H8 | H9 | 121.5° | 120.4° |
| CAV | CAU | H10 | H11 | 120.6° | 120.1° |
| CAV | CAU | CAT | H12 | 51.0° | 178.7° |
| CAV | CAU | CAT | H13 | 172.3° | 58.6° |
| NAW | CAZ | CBB | OBA | 178.8° | 179.9° |
| NAW | CAZ | CBB | CBC | 152.7° | 174.6° |
| NAW | CAZ | CBB | H4 | 27.3° | 5.4° |
| CAZ | NAW | CAX | H6 | 13.4° | 113.8° |
| CAZ | NAW | CAX | H7 | 106.1° | 6.6° |
| CAZ | NAW | CAV | H8 | 2.0° | 6.6° |
| CAZ | NAW | CAV | H9 | 119.0° | 113.9° |
| CAZ | CBB | CBC | H4 | 180.0° | 180.0° |
| CAZ | CBB | CBC | H1 | 0.0° | 180.0° |
| CAZ | CBB | CBC | H2 | 180.0° | 0.0° |
| OBA | CAZ | CBB | CBC | 26.1° | 5.3° |
| OBA | CAZ | CBB | H4 | 153.9° | 174.7° |
| CBB | CBC | H1 | H2 | 180.0° | 179.9° |
| H1 | CBC | CBB | H4 | 179.9° | 0.0° |
| H2 | CBC | CBB | H4 | 0.0° | 180.0° |
| H6 | CAX | CAY | H14 | 50.0° | 174.9° |
| H7 | CAX | CAY | H14 | 169.6° | 54.5° |
| H8 | CAV | CAU | H10 | 49.8° | 54.5° |
| H8 | CAV | CAU | H11 | 70.7° | 65.6° |
| H9 | CAV | CAU | H10 | 71.2° | 174.9° |
| H9 | CAV | CAU | H11 | 168.4° | 54.8° |
| H10 | CAU | CAT | H12 | 68.8° | 61.4° |
| H10 | CAU | CAT | H13 | 52.5° | 178.6° |
| H11 | CAU | CAT | H12 | 170.7° | 58.7° |
| H11 | CAU | CAT | H13 | 67.9° | 61.3° |
| H12 | CAT | CAY | H14 | 179.5° | 61.4° |
| H13 | CAT | CAY | H14 | 59.1° | 178.4° |
| H18 | CAG | CAH | H19 | 1.6° | 0.1° |
| H19 | CAH | CAI | H20 | 1.3° | 0.1° |
| H20 | CAI | CAJ | H21 | 0.5° | 0.1° |
| H22 | CAF | CAA | H23 | 0.1° | 0.0° |
| H23 | CAA | CAB | H24 | 0.5° | 0.2° |
