4K5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAF | CBF | sing | 1.40Å | 1.39Å | |
| FAE | CBF | sing | 1.40Å | 1.34Å | |
| CBF | FAD | sing | 1.40Å | 1.31Å | |
| CBF | C5 | sing | 1.51Å | 1.40Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.45Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.37Å | Aromatic |
| NAS | C4 | sing | 1.39Å | 1.32Å | |
| NAS | CBD | sing | 1.46Å | 1.50Å | |
| C4 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| CAM | CAL | sing | 1.53Å | 1.50Å | |
| CAM | CBD | sing | 1.53Å | 1.53Å | |
| CAL | CBD | sing | 1.53Å | 1.53Å | |
| N3 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | NAR | sing | 1.39Å | 1.31Å | |
| NAR | CAY | sing | 1.39Å | 1.41Å | |
| OAT | CAA | sing | 1.43Å | 1.50Å | |
| OAT | CAZ | sing | 1.36Å | 1.38Å | |
| CAY | CAZ | doub | 1.40Å | 1.41Å | Aromatic |
| CAY | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAZ | CAI | sing | 1.38Å | 1.41Å | Aromatic |
| CAH | CAW | doub | 1.38Å | 1.40Å | Aromatic |
| CAO | CAK | sing | 1.53Å | 1.54Å | |
| CAO | NBE | sing | 1.47Å | 1.49Å | |
| CAK | OAU | sing | 1.43Å | 1.48Å | |
| CAI | CBA | doub | 1.40Å | 1.39Å | Aromatic |
| CAW | CBA | sing | 1.40Å | 1.40Å | Aromatic |
| CAW | FAC | sing | 1.35Å | 1.31Å | |
| CBA | CAV | sing | 1.47Å | 1.42Å | |
| OAU | CAJ | sing | 1.43Å | 1.47Å | |
| NBE | CAV | sing | 1.35Å | 1.34Å | |
| NBE | CAN | sing | 1.47Å | 1.52Å | |
| CAV | OAB | doub | 1.22Å | 1.25Å | |
| CAJ | CAN | sing | 1.53Å | 1.54Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CBD | H6 | sing | 1.09Å | 1.10Å | |
| NAS | H7 | sing | 0.97Å | 1.00Å | |
| NAR | H8 | sing | 0.97Å | 1.00Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| CAJ | H16 | sing | 1.09Å | 1.10Å | |
| CAJ | H17 | sing | 1.09Å | 1.10Å | |
| CAK | H18 | sing | 1.09Å | 1.10Å | |
| CAK | H19 | sing | 1.09Å | 1.10Å | |
| CAO | H20 | sing | 1.09Å | 1.10Å | |
| CAO | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAF | CBF | FAE | 102.1° | 109.5° |
| FAF | CBF | FAD | 101.3° | 109.5° |
| FAF | CBF | C5 | 112.8° | 109.4° |
| FAE | CBF | FAD | 105.2° | 109.5° |
| FAE | CBF | C5 | 116.5° | 109.4° |
| FAD | CBF | C5 | 116.9° | 109.4° |
| CBF | C5 | C6 | 122.2° | 120.8° |
| CBF | C5 | C4 | 122.9° | 120.8° |
| C6 | C5 | C4 | 114.9° | 118.5° |
| C5 | C6 | N1 | 123.5° | 119.3° |
| C5 | C6 | H1 | 118.3° | 120.3° |
| C5 | C4 | NAS | 120.7° | 120.5° |
| C5 | C4 | N3 | 117.5° | 119.1° |
| C6 | N1 | C2 | 120.0° | 120.9° |
| N1 | C6 | H1 | 118.2° | 120.4° |
| C4 | NAS | CBD | 113.8° | 120.0° |
| NAS | C4 | N3 | 121.4° | 120.5° |
| C4 | NAS | H7 | 108.3° | 120.0° |
| NAS | CBD | CAM | 115.3° | 117.5° |
| NAS | CBD | CAL | 117.1° | 117.5° |
| NAS | CBD | H6 | 117.8° | 115.5° |
| CBD | NAS | H7 | 108.4° | 120.0° |
| C4 | N3 | C2 | 125.2° | 120.6° |
| N1 | C2 | N3 | 118.5° | 121.6° |
| N1 | C2 | NAR | 116.6° | 119.1° |
| CAL | CAM | CBD | 60.4° | 60.0° |
| CAM | CAL | CBD | 60.8° | 60.0° |
| CAM | CAL | H2 | 119.9° | 117.5° |
| CAM | CAL | H3 | 119.9° | 117.5° |
| CAL | CAM | H4 | 119.9° | 117.5° |
| CAL | CAM | H5 | 119.9° | 117.5° |
| CAM | CBD | CAL | 58.8° | 60.0° |
| CBD | CAM | H4 | 120.0° | 117.5° |
| CBD | CAM | H5 | 119.9° | 117.5° |
| CAM | CBD | H6 | 117.2° | 117.5° |
| CBD | CAL | H2 | 119.9° | 117.5° |
| CBD | CAL | H3 | 119.8° | 117.5° |
| CAL | CBD | H6 | 117.4° | 117.5° |
| N3 | C2 | NAR | 124.8° | 119.2° |
| C2 | NAR | CAY | 127.2° | 120.0° |
| C2 | NAR | H8 | 116.4° | 119.9° |
| NAR | CAY | CAZ | 115.6° | 119.9° |
| NAR | CAY | CAH | 126.2° | 119.9° |
| CAY | NAR | H8 | 116.4° | 120.1° |
| CAA | OAT | CAZ | 116.1° | 117.0° |
| OAT | CAA | H10 | 109.5° | 109.5° |
| OAT | CAA | H11 | 109.5° | 109.5° |
| OAT | CAA | H12 | 109.5° | 109.5° |
| OAT | CAZ | CAY | 115.4° | 120.0° |
| OAT | CAZ | CAI | 122.9° | 120.0° |
| CAZ | CAY | CAH | 117.7° | 120.2° |
| CAY | CAZ | CAI | 121.7° | 120.0° |
| CAY | CAH | CAW | 119.7° | 120.1° |
| CAY | CAH | H13 | 120.2° | 120.0° |
| CAZ | CAI | CBA | 120.3° | 119.9° |
| CAZ | CAI | H9 | 119.9° | 120.0° |
| CAH | CAW | CBA | 122.6° | 119.9° |
| CAH | CAW | FAC | 117.1° | 120.0° |
| CAW | CAH | H13 | 120.2° | 119.9° |
| CAK | CAO | NBE | 111.6° | 108.6° |
| CAO | CAK | OAU | 110.5° | 109.3° |
| CAO | CAK | H18 | 109.2° | 109.6° |
| CAO | CAK | H19 | 109.2° | 109.4° |
| CAK | CAO | H20 | 108.9° | 109.7° |
| CAK | CAO | H21 | 108.9° | 109.7° |
| CAO | NBE | CAV | 121.7° | 121.0° |
| CAO | NBE | CAN | 121.5° | 118.0° |
| NBE | CAO | H20 | 109.0° | 109.8° |
| NBE | CAO | H21 | 108.9° | 109.4° |
| CAK | OAU | CAJ | 112.4° | 114.1° |
| OAU | CAK | H18 | 109.2° | 109.5° |
| OAU | CAK | H19 | 109.2° | 109.5° |
| CAI | CBA | CAW | 117.7° | 119.8° |
| CAI | CBA | CAV | 117.3° | 120.1° |
| CBA | CAI | H9 | 119.8° | 120.0° |
| CBA | CAW | FAC | 120.2° | 120.0° |
| CAW | CBA | CAV | 124.6° | 120.1° |
| CBA | CAV | NBE | 124.8° | 120.0° |
| CBA | CAV | OAB | 116.3° | 120.0° |
| OAU | CAJ | CAN | 110.2° | 109.2° |
| OAU | CAJ | H16 | 109.3° | 109.5° |
| OAU | CAJ | H17 | 109.3° | 109.5° |
| CAV | NBE | CAN | 116.8° | 121.0° |
| NBE | CAV | OAB | 118.7° | 120.0° |
| NBE | CAN | CAJ | 113.9° | 108.4° |
| NBE | CAN | H14 | 108.3° | 109.7° |
| NBE | CAN | H15 | 108.4° | 109.7° |
| CAJ | CAN | H14 | 108.4° | 109.7° |
| CAJ | CAN | H15 | 108.3° | 109.7° |
| CAN | CAJ | H16 | 109.3° | 109.6° |
| CAN | CAJ | H17 | 109.3° | 109.5° |
| H2 | CAL | H3 | 109.5° | 115.5° |
| H4 | CAM | H5 | 109.5° | 115.6° |
| H10 | CAA | H11 | 109.5° | 109.5° |
| H10 | CAA | H12 | 109.5° | 109.4° |
| H11 | CAA | H12 | 109.5° | 109.4° |
| H14 | CAN | H15 | 109.5° | 109.7° |
| H16 | CAJ | H17 | 109.4° | 109.5° |
| H18 | CAK | H19 | 109.5° | 109.5° |
| H20 | CAO | H21 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAF | CBF | FAE | FAD | 105.4° | 120.1° |
| FAF | CBF | FAE | C5 | 123.4° | 120.0° |
| FAF | CBF | FAD | C5 | 123.0° | 120.0° |
| FAF | CBF | C5 | C6 | 122.1° | 120.0° |
| FAF | CBF | C5 | C4 | 61.6° | 60.0° |
| FAE | CBF | FAD | C5 | 131.0° | 120.0° |
| FAE | CBF | C5 | C6 | 4.4° | 120.0° |
| FAE | CBF | C5 | C4 | 179.2° | 60.0° |
| FAD | CBF | C5 | C6 | 121.1° | 0.0° |
| FAD | CBF | C5 | C4 | 55.3° | 180.0° |
| CBF | C5 | C6 | C4 | 176.6° | 179.9° |
| CBF | C5 | C6 | N1 | 177.8° | 180.0° |
| CBF | C5 | C4 | NAS | 3.2° | 0.3° |
| CBF | C5 | C4 | N3 | 175.4° | 180.0° |
| CBF | C5 | C6 | H1 | 2.3° | 0.0° |
| C5 | C6 | N1 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | NAS | 179.8° | 179.7° |
| C6 | C5 | C4 | N3 | 8.0° | 0.0° |
| C5 | C6 | N1 | C2 | 1.6° | 0.0° |
| C4 | C5 | C6 | N1 | 5.6° | 0.0° |
| C5 | C4 | NAS | N3 | 171.9° | 179.7° |
| C5 | C4 | NAS | CBD | 173.9° | 179.7° |
| C5 | C4 | N3 | C2 | 7.3° | 0.0° |
| C4 | C5 | C6 | H1 | 174.4° | 180.0° |
| C5 | C4 | NAS | H7 | 53.3° | 0.3° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | NAR | 178.2° | 180.0° |
| C4 | NAS | CBD | H7 | 120.6° | 180.0° |
| C4 | NAS | CBD | CAM | 153.5° | 136.4° |
| C4 | NAS | CBD | CAL | 87.2° | 155.0° |
| NAS | C4 | N3 | C2 | 179.4° | 179.7° |
| C4 | NAS | CBD | H6 | 61.3° | 9.3° |
| CBD | NAS | C4 | N3 | 14.2° | 0.0° |
| NAS | CBD | CAL | CAM | 104.5° | 107.5° |
| NAS | CBD | CAM | H6 | 145.4° | 145.0° |
| NAS | CBD | CAL | H6 | 148.7° | 145.0° |
| NAS | CBD | CAL | H2 | 145.8° | 145.0° |
| NAS | CBD | CAL | H3 | 5.2° | 0.1° |
| NAS | CBD | CAM | H4 | 2.0° | 0.0° |
| NAS | CBD | CAM | H5 | 142.8° | 145.1° |
| C4 | N3 | C2 | N1 | 3.1° | 0.0° |
| C4 | N3 | C2 | NAR | 178.8° | 180.0° |
| N3 | C4 | NAS | H7 | 134.8° | 180.0° |
| N1 | C2 | N3 | NAR | 178.1° | 180.0° |
| N1 | C2 | NAR | CAY | 176.9° | 3.8° |
| C2 | N1 | C6 | H1 | 178.4° | 180.0° |
| N1 | C2 | NAR | H8 | 3.2° | 176.3° |
| CAL | CAM | CBD | H4 | 109.6° | 107.5° |
| CAL | CAM | CBD | H5 | 109.6° | 107.4° |
| CAM | CAL | CBD | H2 | 109.7° | 107.5° |
| CAM | CAL | CBD | H3 | 109.7° | 107.5° |
| CAM | CAL | H2 | H3 | 144.3° | 145.8° |
| CAL | CAM | H4 | H5 | 144.5° | 145.7° |
| CAL | CAM | CBD | H6 | 107.0° | 107.5° |
| CBD | CAM | H4 | H5 | 144.5° | 145.7° |
| CAM | CBD | NAS | H7 | 85.9° | 43.6° |
| CBD | CAL | H2 | H3 | 144.3° | 145.6° |
| CAL | CBD | NAS | H7 | 152.2° | 25.0° |
| N3 | C2 | NAR | CAY | 1.3° | 176.2° |
| N3 | C2 | NAR | H8 | 178.7° | 3.7° |
| C2 | NAR | CAY | H8 | 180.0° | 179.9° |
| C2 | NAR | CAY | CAZ | 159.5° | 144.9° |
| C2 | NAR | CAY | CAH | 28.4° | 34.9° |
| NAR | CAY | CAZ | OAT | 5.3° | 0.0° |
| NAR | CAY | CAZ | CAH | 172.8° | 179.8° |
| NAR | CAY | CAZ | CAI | 174.4° | 180.0° |
| NAR | CAY | CAH | CAW | 174.4° | 180.0° |
| NAR | CAY | CAH | H13 | 5.6° | 0.0° |
| CAA | OAT | CAZ | CAY | 177.0° | 180.0° |
| CAA | OAT | CAZ | CAI | 2.7° | 0.1° |
| OAT | CAA | H10 | H11 | 120.0° | 120.0° |
| OAT | CAA | H10 | H12 | 120.0° | 120.0° |
| OAT | CAA | H11 | H12 | 120.0° | 120.0° |
| OAT | CAZ | CAY | CAI | 179.7° | 180.0° |
| OAT | CAZ | CAY | CAH | 178.1° | 179.8° |
| OAT | CAZ | CAI | CBA | 178.0° | 180.0° |
| OAT | CAZ | CAI | H9 | 2.0° | 0.0° |
| CAZ | OAT | CAA | H10 | 180.0° | 180.0° |
| CAZ | OAT | CAA | H11 | 60.0° | 59.9° |
| CAZ | OAT | CAA | H12 | 60.0° | 60.0° |
| CAZ | CAY | CAH | CAW | 2.5° | 0.2° |
| CAY | CAZ | CAI | CBA | 2.4° | 0.0° |
| CAZ | CAY | NAR | H8 | 20.5° | 35.1° |
| CAY | CAZ | CAI | H9 | 177.7° | 180.0° |
| CAZ | CAY | CAH | H13 | 177.5° | 179.8° |
| CAH | CAY | CAZ | CAI | 1.6° | 0.2° |
| CAY | CAH | CAW | H13 | 180.0° | 180.0° |
| CAY | CAH | CAW | CBA | 0.4° | 0.0° |
| CAY | CAH | CAW | FAC | 176.6° | 180.0° |
| CAH | CAY | NAR | H8 | 151.6° | 145.2° |
| CAZ | CAI | CBA | H9 | 180.0° | 180.0° |
| CAZ | CAI | CBA | CAW | 5.2° | 0.3° |
| CAZ | CAI | CBA | CAV | 177.6° | 180.0° |
| CAH | CAW | CBA | CAI | 4.3° | 0.3° |
| CAH | CAW | CBA | FAC | 176.1° | 180.0° |
| CAH | CAW | CBA | CAV | 176.1° | 179.9° |
| CAK | CAO | NBE | H20 | 120.3° | 119.9° |
| CAK | CAO | NBE | H21 | 120.3° | 119.7° |
| CAO | CAK | OAU | H18 | 120.1° | 120.0° |
| CAO | CAK | OAU | H19 | 120.2° | 119.9° |
| CAO | CAK | OAU | CAJ | 65.4° | 62.4° |
| CAK | CAO | NBE | CAV | 148.6° | 129.5° |
| CAK | CAO | NBE | CAN | 30.4° | 50.2° |
| CAO | CAK | H18 | H19 | 119.5° | 120.0° |
| CAK | CAO | H20 | H21 | 119.0° | 120.5° |
| NBE | CAO | CAK | OAU | 46.7° | 52.1° |
| CAO | NBE | CAV | CBA | 3.1° | 6.4° |
| CAO | NBE | CAV | CAN | 179.1° | 179.7° |
| CAO | NBE | CAV | OAB | 178.6° | 173.6° |
| CAO | NBE | CAN | CAJ | 27.7° | 50.3° |
| CAO | NBE | CAN | H14 | 92.9° | 69.5° |
| CAO | NBE | CAN | H15 | 148.4° | 170.0° |
| NBE | CAO | CAK | H18 | 73.5° | 172.1° |
| NBE | CAO | CAK | H19 | 166.8° | 67.8° |
| NBE | CAO | H20 | H21 | 119.0° | 120.2° |
| CAK | OAU | CAJ | CAN | 61.4° | 62.5° |
| CAK | OAU | CAJ | H16 | 58.7° | 177.5° |
| CAK | OAU | CAJ | H17 | 178.5° | 57.4° |
| OAU | CAK | H18 | H19 | 119.6° | 120.1° |
| OAU | CAK | CAO | H20 | 73.7° | 172.0° |
| OAU | CAK | CAO | H21 | 167.0° | 67.4° |
| CAI | CBA | CAW | CAV | 171.8° | 179.8° |
| CAI | CBA | CAW | FAC | 179.7° | 179.8° |
| CAI | CBA | CAV | NBE | 98.5° | 52.9° |
| CAI | CBA | CAV | OAB | 77.0° | 127.2° |
| CAW | CBA | CAV | NBE | 89.6° | 127.4° |
| CAW | CBA | CAV | OAB | 94.9° | 52.6° |
| CAW | CBA | CAI | H9 | 174.9° | 179.8° |
| CBA | CAW | CAH | H13 | 179.6° | 180.0° |
| FAC | CAW | CBA | CAV | 7.8° | 0.0° |
| FAC | CAW | CAH | H13 | 3.4° | 0.0° |
| CBA | CAV | NBE | OAB | 175.4° | 180.0° |
| CBA | CAV | NBE | CAN | 177.8° | 173.9° |
| CAV | CBA | CAI | H9 | 2.4° | 0.0° |
| OAU | CAJ | CAN | NBE | 40.6° | 52.3° |
| OAU | CAJ | CAN | H16 | 120.1° | 119.9° |
| OAU | CAJ | CAN | H17 | 120.1° | 119.9° |
| OAU | CAJ | CAN | H14 | 80.0° | 67.4° |
| OAU | CAJ | CAN | H15 | 161.3° | 172.0° |
| OAU | CAJ | H16 | H17 | 119.6° | 120.1° |
| CAJ | OAU | CAK | H18 | 54.7° | 177.5° |
| CAJ | OAU | CAK | H19 | 174.4° | 57.4° |
| CAV | NBE | CAN | CAJ | 151.4° | 129.4° |
| CAV | NBE | CAN | H14 | 88.0° | 110.8° |
| CAV | NBE | CAN | H15 | 30.7° | 9.7° |
| CAV | NBE | CAO | H20 | 91.0° | 9.6° |
| CAV | NBE | CAO | H21 | 28.3° | 110.8° |
| CAN | NBE | CAV | OAB | 2.3° | 6.1° |
| NBE | CAN | CAJ | H14 | 120.6° | 119.7° |
| NBE | CAN | CAJ | H15 | 120.7° | 119.8° |
| NBE | CAN | H14 | H15 | 118.0° | 120.5° |
| NBE | CAN | CAJ | H16 | 79.5° | 172.2° |
| NBE | CAN | CAJ | H17 | 160.8° | 67.6° |
| CAN | NBE | CAO | H20 | 89.9° | 170.1° |
| CAN | NBE | CAO | H21 | 150.7° | 69.5° |
| CAJ | CAN | H14 | H15 | 118.0° | 120.5° |
| CAN | CAJ | H16 | H17 | 119.6° | 120.1° |
| H2 | CAL | CAM | H4 | 140.7° | 145.1° |
| H2 | CAL | CAM | H5 | 0.1° | 0.0° |
| H2 | CAL | CBD | H6 | 2.9° | 0.0° |
| H3 | CAL | CAM | H4 | 0.1° | 0.0° |
| H3 | CAL | CAM | H5 | 140.8° | 145.1° |
| H3 | CAL | CBD | H6 | 143.5° | 144.9° |
| H4 | CAM | CBD | H6 | 143.4° | 145.0° |
| H5 | CAM | CBD | H6 | 2.6° | 0.0° |
| H6 | CBD | NAS | H7 | 59.3° | 170.7° |
| H10 | CAA | H11 | H12 | 120.0° | 120.0° |
| H14 | CAN | CAJ | H16 | 159.9° | 52.5° |
| H14 | CAN | CAJ | H17 | 40.1° | 172.7° |
| H15 | CAN | CAJ | H16 | 41.2° | 68.0° |
| H15 | CAN | CAJ | H17 | 78.6° | 52.1° |
| H18 | CAK | CAO | H20 | 166.2° | 68.0° |
| H18 | CAK | CAO | H21 | 46.8° | 52.6° |
| H19 | CAK | CAO | H20 | 46.5° | 52.1° |
| H19 | CAK | CAO | H21 | 72.8° | 172.6° |
