8OU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | N3 | sing | 1.31Å | 1.36Å | Aromatic |
| C4 | CAF | sing | 1.51Å | 1.39Å | |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | CAV | sing | 1.47Å | 1.39Å | |
| C6 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | NAQ | sing | 1.38Å | 1.32Å | |
| N1 | C2 | sing | 1.32Å | 1.31Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| CAL | CAJ | sing | 1.53Å | 1.44Å | |
| CAL | NBB | sing | 1.47Å | 1.50Å | |
| CAJ | CBA | sing | 1.53Å | 1.57Å | |
| CBA | OAC | sing | 1.43Å | 1.45Å | |
| CBA | CAK | sing | 1.53Å | 1.50Å | |
| CAK | CAM | sing | 1.53Å | 1.54Å | |
| CAM | NBB | sing | 1.47Å | 1.47Å | |
| NBB | C2 | sing | 1.38Å | 1.35Å | |
| CAF | CAD | sing | 1.51Å | 1.39Å | |
| CAD | NAR | doub | 1.29Å | 1.32Å | |
| NAR | CAV | sing | 1.34Å | 1.40Å | |
| CAV | OAB | doub | 1.22Å | 1.22Å | |
| NAQ | CAS | sing | 1.40Å | 1.33Å | |
| CAS | CAI | doub | 1.38Å | 1.44Å | Aromatic |
| CAS | CAE | sing | 1.40Å | 1.41Å | Aromatic |
| CAI | CAW | sing | 1.40Å | 1.32Å | Aromatic |
| CAW | CAH | sing | 1.46Å | 1.32Å | Aromatic |
| CAW | CAY | doub | 1.41Å | 1.30Å | Aromatic |
| CAH | NAN | doub | 1.30Å | 1.33Å | Aromatic |
| NAN | NBC | sing | 1.40Å | 1.23Å | Aromatic |
| NBC | CAA | sing | 1.47Å | 1.49Å | |
| NBC | CAY | sing | 1.37Å | 1.33Å | Aromatic |
| CAY | CAG | sing | 1.39Å | 1.30Å | Aromatic |
| CAG | CAE | doub | 1.36Å | 1.39Å | Aromatic |
| CAL | H1 | sing | 1.09Å | 1.10Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CBA | H5 | sing | 1.09Å | 1.10Å | |
| OAC | H6 | sing | 0.97Å | 0.95Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAF | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| CAD | H13 | sing | 1.08Å | 1.08Å | |
| NAQ | H14 | sing | 0.97Å | 1.00Å | |
| CAI | H15 | sing | 1.08Å | 1.08Å | |
| CAH | H16 | sing | 1.08Å | 1.08Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAA | H18 | sing | 1.09Å | 1.10Å | |
| CAA | H19 | sing | 1.09Å | 1.10Å | |
| CAG | H20 | sing | 1.08Å | 1.08Å | |
| CAE | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 122.3° | 119.8° |
| C5 | C4 | CAF | 120.1° | 117.3° |
| C4 | C5 | C6 | 113.7° | 118.3° |
| C4 | C5 | CAV | 117.8° | 119.4° |
| N3 | C4 | CAF | 117.6° | 122.9° |
| C4 | N3 | C2 | 120.6° | 120.4° |
| C4 | CAF | CAD | 119.9° | 117.1° |
| C4 | CAF | H11 | 106.8° | 107.9° |
| C4 | CAF | H12 | 106.8° | 108.0° |
| C6 | C5 | CAV | 128.4° | 122.3° |
| C5 | C6 | N1 | 119.6° | 118.2° |
| C5 | C6 | NAQ | 134.7° | 121.0° |
| C5 | CAV | NAR | 120.0° | 121.9° |
| C5 | CAV | OAB | 122.7° | 119.1° |
| N1 | C6 | NAQ | 104.2° | 120.9° |
| C6 | N1 | C2 | 126.6° | 121.1° |
| C6 | NAQ | CAS | 142.2° | 120.1° |
| C6 | NAQ | H14 | 108.9° | 119.9° |
| N1 | C2 | N3 | 116.9° | 122.2° |
| N1 | C2 | NBB | 114.4° | 118.8° |
| N3 | C2 | NBB | 128.7° | 118.9° |
| CAJ | CAL | NBB | 108.7° | 109.5° |
| CAL | CAJ | CBA | 111.2° | 109.3° |
| CAJ | CAL | H1 | 109.6° | 109.5° |
| CAJ | CAL | H2 | 109.7° | 109.5° |
| CAL | CAJ | H3 | 109.1° | 109.5° |
| CAL | CAJ | H4 | 109.0° | 109.5° |
| CAL | NBB | CAM | 113.1° | 111.2° |
| CAL | NBB | C2 | 122.2° | 111.0° |
| NBB | CAL | H1 | 109.7° | 109.5° |
| NBB | CAL | H2 | 109.7° | 109.4° |
| CAJ | CBA | OAC | 107.7° | 109.5° |
| CAJ | CBA | CAK | 114.1° | 109.1° |
| CBA | CAJ | H3 | 109.0° | 109.5° |
| CBA | CAJ | H4 | 109.1° | 109.5° |
| CAJ | CBA | H5 | 108.4° | 109.5° |
| OAC | CBA | CAK | 107.5° | 109.5° |
| OAC | CBA | H5 | 110.0° | 109.6° |
| CBA | OAC | H6 | 109.5° | 114.0° |
| CBA | CAK | CAM | 105.2° | 109.3° |
| CAK | CBA | H5 | 109.2° | 109.6° |
| CBA | CAK | H7 | 110.5° | 109.5° |
| CBA | CAK | H8 | 110.5° | 109.5° |
| CAK | CAM | NBB | 106.5° | 109.5° |
| CAM | CAK | H7 | 110.5° | 109.5° |
| CAM | CAK | H8 | 110.5° | 109.5° |
| CAK | CAM | H9 | 110.2° | 109.5° |
| CAK | CAM | H10 | 110.2° | 109.5° |
| CAM | NBB | C2 | 123.3° | 111.0° |
| NBB | CAM | H9 | 110.2° | 109.5° |
| NBB | CAM | H10 | 110.2° | 109.4° |
| CAF | CAD | NAR | 120.2° | 120.4° |
| CAD | CAF | H11 | 106.8° | 107.9° |
| CAD | CAF | H12 | 106.8° | 107.9° |
| CAF | CAD | H13 | 119.9° | 119.8° |
| CAD | NAR | CAV | 122.0° | 124.0° |
| NAR | CAD | H13 | 119.9° | 119.8° |
| NAR | CAV | OAB | 117.3° | 119.1° |
| NAQ | CAS | CAI | 83.4° | 119.8° |
| NAQ | CAS | CAE | 156.4° | 119.8° |
| CAS | NAQ | H14 | 108.9° | 120.0° |
| CAI | CAS | CAE | 98.8° | 120.4° |
| CAS | CAI | CAW | 131.0° | 119.4° |
| CAS | CAI | H15 | 114.5° | 120.3° |
| CAS | CAE | CAG | 129.2° | 120.7° |
| CAS | CAE | H21 | 115.4° | 119.7° |
| CAI | CAW | CAH | 132.1° | 133.9° |
| CAI | CAW | CAY | 121.8° | 119.7° |
| CAW | CAI | H15 | 114.5° | 120.3° |
| CAH | CAW | CAY | 106.1° | 106.4° |
| CAW | CAH | NAN | 107.0° | 107.8° |
| CAW | CAH | H16 | 126.5° | 126.1° |
| CAW | CAY | NBC | 108.9° | 106.7° |
| CAW | CAY | CAG | 115.9° | 119.7° |
| CAH | NAN | NBC | 109.8° | 110.1° |
| NAN | CAH | H16 | 126.5° | 126.1° |
| NAN | NBC | CAA | 125.6° | 125.5° |
| NAN | NBC | CAY | 108.3° | 109.1° |
| CAA | NBC | CAY | 126.1° | 125.4° |
| NBC | CAA | H17 | 109.5° | 109.4° |
| NBC | CAA | H18 | 109.5° | 109.5° |
| NBC | CAA | H19 | 109.4° | 109.5° |
| NBC | CAY | CAG | 135.2° | 133.7° |
| CAY | CAG | CAE | 120.4° | 120.1° |
| CAY | CAG | H20 | 119.8° | 120.0° |
| CAE | CAG | H20 | 119.8° | 120.0° |
| CAG | CAE | H21 | 115.4° | 119.6° |
| H1 | CAL | H2 | 109.5° | 109.4° |
| H3 | CAJ | H4 | 109.5° | 109.5° |
| H7 | CAK | H8 | 109.5° | 109.5° |
| H9 | CAM | H10 | 109.5° | 109.4° |
| H11 | CAF | H12 | 109.5° | 107.7° |
| H17 | CAA | H18 | 109.5° | 109.5° |
| H17 | CAA | H19 | 109.5° | 109.5° |
| H18 | CAA | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | CAF | 179.9° | 179.7° |
| C4 | C5 | C6 | CAV | 175.4° | 179.9° |
| C4 | C5 | C6 | N1 | 6.3° | 0.0° |
| C4 | C5 | C6 | NAQ | 170.4° | 180.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C5 | C4 | CAF | CAD | 0.1° | 0.0° |
| C4 | C5 | CAV | NAR | 0.6° | 0.6° |
| C4 | C5 | CAV | OAB | 179.0° | 180.0° |
| C5 | C4 | CAF | H11 | 121.3° | 121.9° |
| C5 | C4 | CAF | H12 | 121.6° | 121.9° |
| N3 | C4 | C5 | C6 | 3.3° | 0.0° |
| N3 | C4 | C5 | CAV | 179.3° | 180.0° |
| C4 | N3 | C2 | N1 | 0.2° | 0.0° |
| C4 | N3 | C2 | NBB | 178.5° | 180.0° |
| N3 | C4 | CAF | CAD | 179.8° | 179.7° |
| N3 | C4 | CAF | H11 | 58.7° | 57.8° |
| N3 | C4 | CAF | H12 | 58.4° | 58.4° |
| CAF | C4 | C5 | C6 | 176.6° | 179.8° |
| CAF | C4 | C5 | CAV | 0.6° | 0.3° |
| CAF | C4 | N3 | C2 | 179.8° | 179.7° |
| C4 | CAF | CAD | H11 | 121.5° | 121.9° |
| C4 | CAF | CAD | H12 | 121.4° | 121.9° |
| C4 | CAF | CAD | NAR | 0.4° | 0.0° |
| C4 | CAF | H11 | H12 | 115.3° | 116.3° |
| C4 | CAF | CAD | H13 | 179.6° | 180.0° |
| C5 | C6 | N1 | NAQ | 168.4° | 179.9° |
| C5 | C6 | N1 | C2 | 6.8° | 0.0° |
| C6 | C5 | CAV | NAR | 175.9° | 179.4° |
| C6 | C5 | CAV | OAB | 3.7° | 0.0° |
| C5 | C6 | NAQ | CAS | 66.3° | 174.2° |
| C5 | C6 | NAQ | H14 | 113.8° | 5.9° |
| CAV | C5 | C6 | N1 | 178.2° | 180.0° |
| CAV | C5 | C6 | NAQ | 14.2° | 0.1° |
| C5 | CAV | NAR | CAD | 0.1° | 0.7° |
| C5 | CAV | NAR | OAB | 179.6° | 179.4° |
| C6 | N1 | C2 | N3 | 3.2° | 0.0° |
| C6 | N1 | C2 | NBB | 175.3° | 180.0° |
| N1 | C6 | NAQ | CAS | 128.0° | 5.7° |
| N1 | C6 | NAQ | H14 | 52.0° | 174.2° |
| NAQ | C6 | N1 | C2 | 175.2° | 179.9° |
| C6 | NAQ | CAS | H14 | 180.0° | 180.0° |
| C6 | NAQ | CAS | CAI | 123.8° | 146.7° |
| C6 | NAQ | CAS | CAE | 139.2° | 33.1° |
| N1 | C2 | N3 | NBB | 178.2° | 180.0° |
| N1 | C2 | NBB | CAL | 8.6° | 0.0° |
| N1 | C2 | NBB | CAM | 157.0° | 124.2° |
| N3 | C2 | NBB | CAL | 173.1° | 180.0° |
| N3 | C2 | NBB | CAM | 21.2° | 55.7° |
| CAJ | CAL | NBB | H1 | 119.8° | 120.0° |
| CAJ | CAL | NBB | H2 | 119.9° | 120.0° |
| CAL | CAJ | CBA | H3 | 120.3° | 120.0° |
| CAL | CAJ | CBA | H4 | 120.2° | 119.9° |
| CAL | CAJ | CBA | OAC | 172.6° | 62.2° |
| CAL | CAJ | CBA | CAK | 53.4° | 57.6° |
| CAJ | CAL | NBB | CAM | 62.3° | 61.7° |
| CAJ | CAL | NBB | C2 | 104.7° | 174.2° |
| CAJ | CAL | H1 | H2 | 120.3° | 120.0° |
| CAL | CAJ | H3 | H4 | 119.2° | 120.0° |
| CAL | CAJ | CBA | H5 | 68.5° | 177.6° |
| NBB | CAL | CAJ | CBA | 50.8° | 59.2° |
| CAL | NBB | CAM | CAK | 67.9° | 61.7° |
| CAL | NBB | CAM | C2 | 166.8° | 124.1° |
| NBB | CAL | H1 | H2 | 120.4° | 119.9° |
| NBB | CAL | CAJ | H3 | 171.1° | 60.8° |
| NBB | CAL | CAJ | H4 | 69.5° | 179.2° |
| CAL | NBB | CAM | H9 | 51.7° | 178.2° |
| CAL | NBB | CAM | H10 | 172.6° | 58.3° |
| CAJ | CBA | OAC | CAK | 123.3° | 119.6° |
| CAJ | CBA | OAC | H5 | 117.9° | 120.2° |
| CAJ | CBA | CAK | H5 | 121.4° | 119.9° |
| CAJ | CBA | CAK | CAM | 56.6° | 57.6° |
| CBA | CAJ | CAL | H1 | 170.7° | 60.8° |
| CBA | CAJ | CAL | H2 | 69.1° | 179.2° |
| CBA | CAJ | H3 | H4 | 119.2° | 120.1° |
| CAJ | CBA | OAC | H6 | 180.0° | 180.0° |
| CAJ | CBA | CAK | H7 | 175.9° | 62.3° |
| CAJ | CBA | CAK | H8 | 62.7° | 177.6° |
| OAC | CBA | CAK | H5 | 119.3° | 120.2° |
| OAC | CBA | CAK | CAM | 175.9° | 62.3° |
| OAC | CBA | CAJ | H3 | 67.1° | 177.8° |
| OAC | CBA | CAJ | H4 | 52.4° | 57.7° |
| OAC | CBA | CAK | H7 | 64.8° | 177.8° |
| OAC | CBA | CAK | H8 | 56.6° | 57.7° |
| CBA | CAK | CAM | H7 | 119.3° | 119.9° |
| CBA | CAK | CAM | H8 | 119.3° | 119.9° |
| CBA | CAK | CAM | NBB | 62.0° | 59.2° |
| CAK | CBA | CAJ | H3 | 173.7° | 62.3° |
| CAK | CBA | CAJ | H4 | 66.9° | 177.6° |
| CAK | CBA | OAC | H6 | 56.7° | 60.4° |
| CBA | CAK | H7 | H8 | 122.0° | 120.1° |
| CBA | CAK | CAM | H9 | 57.5° | 179.2° |
| CBA | CAK | CAM | H10 | 178.5° | 60.8° |
| CAK | CAM | NBB | H9 | 119.5° | 120.1° |
| CAK | CAM | NBB | H10 | 119.5° | 120.0° |
| CAK | CAM | NBB | C2 | 98.9° | 174.1° |
| CAM | CAK | CBA | H5 | 64.8° | 177.6° |
| CAM | CAK | H7 | H8 | 122.0° | 120.1° |
| CAK | CAM | H9 | H10 | 121.4° | 120.0° |
| CAM | NBB | CAL | H1 | 177.9° | 58.3° |
| CAM | NBB | CAL | H2 | 57.6° | 178.3° |
| NBB | CAM | CAK | H7 | 178.7° | 60.8° |
| NBB | CAM | CAK | H8 | 57.3° | 179.1° |
| NBB | CAM | H9 | H10 | 121.4° | 119.9° |
| C2 | NBB | CAL | H1 | 15.2° | 65.8° |
| C2 | NBB | CAL | H2 | 135.4° | 54.2° |
| C2 | NBB | CAM | H9 | 141.5° | 54.1° |
| C2 | NBB | CAM | H10 | 20.6° | 65.9° |
| CAF | CAD | NAR | H13 | 180.0° | 180.0° |
| CAF | CAD | NAR | CAV | 0.5° | 0.3° |
| CAD | CAF | H11 | H12 | 115.3° | 116.3° |
| CAD | NAR | CAV | OAB | 179.6° | 179.9° |
| NAR | CAD | CAF | H11 | 121.9° | 121.9° |
| NAR | CAD | CAF | H12 | 121.0° | 121.9° |
| CAV | NAR | CAD | H13 | 179.5° | 179.7° |
| NAQ | CAS | CAI | CAE | 156.2° | 179.7° |
| NAQ | CAS | CAI | CAW | 171.6° | 180.0° |
| NAQ | CAS | CAE | CAG | 113.1° | 179.7° |
| NAQ | CAS | CAI | H15 | 8.4° | 0.0° |
| NAQ | CAS | CAE | H21 | 67.0° | 0.0° |
| CAS | CAI | CAW | H15 | 180.0° | 180.0° |
| CAS | CAI | CAW | CAH | 171.3° | 180.0° |
| CAS | CAI | CAW | CAY | 7.7° | 0.0° |
| CAI | CAS | CAE | CAG | 19.4° | 0.5° |
| CAI | CAS | NAQ | H14 | 56.1° | 33.3° |
| CAI | CAS | CAE | H21 | 160.6° | 179.8° |
| CAE | CAS | CAI | CAW | 15.4° | 0.2° |
| CAS | CAE | CAG | CAY | 16.5° | 0.5° |
| CAS | CAE | CAG | H21 | 180.0° | 179.7° |
| CAE | CAS | NAQ | H14 | 40.8° | 147.0° |
| CAE | CAS | CAI | H15 | 164.6° | 179.7° |
| CAS | CAE | CAG | H20 | 163.5° | 179.7° |
| CAI | CAW | CAH | CAY | 179.1° | 180.0° |
| CAI | CAW | CAH | NAN | 178.9° | 180.0° |
| CAI | CAW | CAY | NBC | 179.0° | 180.0° |
| CAI | CAW | CAY | CAG | 0.2° | 0.0° |
| CAI | CAW | CAH | H16 | 1.1° | 0.1° |
| CAW | CAH | NAN | H16 | 180.0° | 179.9° |
| CAW | CAH | NAN | NBC | 0.0° | 0.0° |
| CAH | CAW | CAY | NBC | 0.2° | 0.0° |
| CAH | CAW | CAY | CAG | 179.4° | 180.0° |
| CAH | CAW | CAI | H15 | 8.7° | 0.0° |
| CAY | CAW | CAH | NAN | 0.1° | 0.0° |
| CAW | CAY | NBC | NAN | 0.2° | 0.0° |
| CAW | CAY | NBC | CAA | 180.0° | 180.0° |
| CAW | CAY | NBC | CAG | 178.9° | 180.0° |
| CAW | CAY | CAG | CAE | 3.7° | 0.3° |
| CAY | CAW | CAI | H15 | 172.3° | 180.0° |
| CAY | CAW | CAH | H16 | 179.9° | 179.9° |
| CAW | CAY | CAG | H20 | 176.4° | 180.0° |
| CAH | NAN | NBC | CAA | 179.9° | 180.0° |
| CAH | NAN | NBC | CAY | 0.1° | 0.0° |
| NAN | NBC | CAA | CAY | 179.7° | 180.0° |
| NAN | NBC | CAY | CAG | 179.1° | 180.0° |
| NBC | NAN | CAH | H16 | 180.0° | 179.9° |
| NAN | NBC | CAA | H17 | 0.0° | 90.0° |
| NAN | NBC | CAA | H18 | 120.0° | 150.1° |
| NAN | NBC | CAA | H19 | 120.0° | 30.0° |
| CAA | NBC | CAY | CAG | 1.1° | 0.0° |
| NBC | CAA | H17 | H18 | 120.0° | 120.0° |
| NBC | CAA | H17 | H19 | 120.0° | 120.0° |
| NBC | CAA | H18 | H19 | 120.0° | 120.0° |
| NBC | CAY | CAG | CAE | 177.5° | 179.7° |
| CAY | NBC | CAA | H17 | 179.7° | 90.0° |
| CAY | NBC | CAA | H18 | 59.7° | 29.9° |
| CAY | NBC | CAA | H19 | 60.3° | 150.0° |
| NBC | CAY | CAG | H20 | 2.5° | 0.1° |
| CAY | CAG | CAE | H20 | 180.0° | 179.8° |
| CAY | CAG | CAE | H21 | 163.5° | 179.8° |
| H1 | CAL | CAJ | H3 | 69.1° | 179.2° |
| H1 | CAL | CAJ | H4 | 50.4° | 59.2° |
| H2 | CAL | CAJ | H3 | 51.2° | 59.2° |
| H2 | CAL | CAJ | H4 | 170.6° | 60.8° |
| H3 | CAJ | CBA | H5 | 51.8° | 57.6° |
| H4 | CAJ | CBA | H5 | 171.3° | 62.5° |
| H5 | CBA | OAC | H6 | 62.1° | 59.8° |
| H5 | CBA | CAK | H7 | 54.5° | 57.6° |
| H5 | CBA | CAK | H8 | 175.9° | 62.5° |
| H7 | CAK | CAM | H9 | 61.8° | 59.3° |
| H7 | CAK | CAM | H10 | 59.1° | 179.2° |
| H8 | CAK | CAM | H9 | 176.8° | 60.9° |
| H8 | CAK | CAM | H10 | 62.2° | 59.1° |
| H11 | CAF | CAD | H13 | 58.1° | 58.0° |
| H12 | CAF | CAD | H13 | 59.0° | 58.1° |
| H17 | CAA | H18 | H19 | 120.0° | 120.0° |
| H20 | CAG | CAE | H21 | 16.5° | 0.0° |
