3L7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | doub | 1.22Å | 1.33Å | |
| C6 | N1 | sing | 1.35Å | 1.37Å | |
| C6 | C5 | sing | 1.42Å | 1.46Å | |
| N1 | C2 | sing | 1.36Å | 1.37Å | |
| N7 | C5 | sing | 1.35Å | 1.41Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | N3 | doub | 1.30Å | 1.35Å | |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.43Å | |
| C4 | N9 | sing | 1.37Å | 1.40Å | Aromatic |
| N9 | CAO | sing | 1.46Å | 1.51Å | |
| CAO | CAM | sing | 1.53Å | 1.48Å | |
| CAM | NAY | sing | 1.47Å | 1.48Å | |
| OAF | PBB | doub | 1.48Å | 1.53Å | |
| OAC | PBB | sing | 1.61Å | 1.47Å | |
| PBB | CAQ | sing | 1.82Å | 1.79Å | |
| PBB | OAG | sing | 1.61Å | 1.59Å | |
| CAQ | CAN | sing | 1.53Å | 1.51Å | |
| CAN | NAY | sing | 1.47Å | 1.47Å | |
| NAY | CAL | sing | 1.47Å | 1.48Å | |
| CAL | CAJ | sing | 1.53Å | 1.52Å | |
| OAD | PBA | doub | 1.48Å | 1.60Å | |
| CAJ | OAU | sing | 1.43Å | 1.36Å | |
| OAE | PBA | sing | 1.61Å | 1.54Å | |
| CAK | OAU | sing | 1.36Å | 1.37Å | |
| CAK | CAP | doub | 1.32Å | 1.53Å | |
| PBA | CAP | sing | 1.81Å | 1.88Å | |
| PBA | OAB | sing | 1.61Å | 1.51Å | |
| OAE | H1 | sing | 0.97Å | 0.95Å | |
| OAB | H2 | sing | 0.97Å | 0.95Å | |
| CAP | H3 | sing | 1.08Å | 1.08Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAN | H11 | sing | 1.09Å | 1.10Å | |
| CAQ | H12 | sing | 1.09Å | 1.10Å | |
| CAQ | H13 | sing | 1.09Å | 1.10Å | |
| OAG | H14 | sing | 0.97Å | 0.95Å | |
| OAC | H15 | sing | 0.97Å | 0.95Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| CAO | H18 | sing | 1.09Å | 1.10Å | |
| CAO | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | N1 | 121.6° | 120.9° |
| O6 | C6 | C5 | 121.1° | 121.0° |
| N1 | C6 | C5 | 117.3° | 118.2° |
| C6 | N1 | C2 | 123.6° | 120.4° |
| C6 | N1 | H21 | 118.2° | 119.7° |
| C6 | C5 | N7 | 133.8° | 134.3° |
| C6 | C5 | C4 | 118.2° | 118.5° |
| N1 | C2 | N3 | 120.4° | 122.2° |
| N1 | C2 | H20 | 119.8° | 118.9° |
| C2 | N1 | H21 | 118.2° | 119.9° |
| C5 | N7 | C8 | 107.7° | 109.4° |
| N7 | C5 | C4 | 108.0° | 107.3° |
| N7 | C8 | N9 | 109.1° | 109.7° |
| N7 | C8 | H22 | 125.4° | 125.1° |
| C5 | C4 | N3 | 121.2° | 119.5° |
| C5 | C4 | N9 | 106.1° | 106.1° |
| C2 | N3 | C4 | 119.1° | 121.3° |
| N3 | C2 | H20 | 119.8° | 118.9° |
| C8 | N9 | C4 | 109.1° | 107.5° |
| C8 | N9 | CAO | 126.6° | 126.2° |
| N9 | C8 | H22 | 125.5° | 125.1° |
| N3 | C4 | N9 | 132.7° | 134.3° |
| C4 | N9 | CAO | 124.3° | 126.3° |
| N9 | CAO | CAM | 110.9° | 109.5° |
| N9 | CAO | H18 | 109.1° | 109.5° |
| N9 | CAO | H19 | 109.1° | 109.5° |
| CAO | CAM | NAY | 117.4° | 109.5° |
| CAO | CAM | H16 | 107.5° | 109.4° |
| CAO | CAM | H17 | 107.4° | 109.4° |
| CAM | CAO | H18 | 109.1° | 109.4° |
| CAM | CAO | H19 | 109.1° | 109.5° |
| CAM | NAY | CAN | 109.8° | 111.0° |
| CAM | NAY | CAL | 109.5° | 111.0° |
| NAY | CAM | H16 | 107.4° | 109.5° |
| NAY | CAM | H17 | 107.5° | 109.5° |
| OAF | PBB | OAC | 110.3° | 109.5° |
| OAF | PBB | CAQ | 111.2° | 109.5° |
| OAF | PBB | OAG | 109.5° | 109.5° |
| OAC | PBB | CAQ | 109.4° | 109.5° |
| OAC | PBB | OAG | 107.8° | 109.4° |
| PBB | OAC | H15 | 109.5° | 114.1° |
| CAQ | PBB | OAG | 108.7° | 109.5° |
| PBB | CAQ | CAN | 117.5° | 109.4° |
| PBB | CAQ | H12 | 107.4° | 109.4° |
| PBB | CAQ | H13 | 107.4° | 109.5° |
| PBB | OAG | H14 | 109.5° | 114.0° |
| CAQ | CAN | NAY | 114.7° | 109.5° |
| CAQ | CAN | H10 | 108.1° | 109.5° |
| CAQ | CAN | H11 | 108.1° | 109.5° |
| CAN | CAQ | H12 | 107.4° | 109.5° |
| CAN | CAQ | H13 | 107.4° | 109.5° |
| CAN | NAY | CAL | 111.9° | 111.0° |
| NAY | CAN | H10 | 108.2° | 109.5° |
| NAY | CAN | H11 | 108.2° | 109.4° |
| NAY | CAL | CAJ | 115.8° | 109.4° |
| NAY | CAL | H7 | 107.9° | 109.5° |
| NAY | CAL | H8 | 107.9° | 109.4° |
| CAL | CAJ | OAU | 117.1° | 109.5° |
| CAL | CAJ | H5 | 107.6° | 109.5° |
| CAL | CAJ | H6 | 107.5° | 109.4° |
| CAJ | CAL | H7 | 107.8° | 109.5° |
| CAJ | CAL | H8 | 107.9° | 109.5° |
| OAD | PBA | OAE | 109.4° | 109.4° |
| OAD | PBA | CAP | 110.5° | 109.5° |
| OAD | PBA | OAB | 110.1° | 109.5° |
| CAJ | OAU | CAK | 120.0° | 117.1° |
| OAU | CAJ | H5 | 107.5° | 109.5° |
| OAU | CAJ | H6 | 107.6° | 109.5° |
| OAE | PBA | CAP | 107.3° | 109.5° |
| OAE | PBA | OAB | 109.3° | 109.5° |
| PBA | OAE | H1 | 109.5° | 114.0° |
| OAU | CAK | CAP | 116.2° | 120.0° |
| OAU | CAK | H4 | 121.9° | 120.0° |
| CAK | CAP | PBA | 120.1° | 120.0° |
| CAK | CAP | H3 | 120.0° | 120.0° |
| CAP | CAK | H4 | 121.9° | 120.0° |
| CAP | PBA | OAB | 110.2° | 109.5° |
| PBA | CAP | H3 | 120.0° | 120.0° |
| PBA | OAB | H2 | 109.5° | 113.9° |
| H5 | CAJ | H6 | 109.5° | 109.4° |
| H7 | CAL | H8 | 109.5° | 109.5° |
| H10 | CAN | H11 | 109.5° | 109.5° |
| H12 | CAQ | H13 | 109.5° | 109.5° |
| H16 | CAM | H17 | 109.5° | 109.5° |
| H18 | CAO | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | N1 | C5 | 180.0° | 179.9° |
| O6 | C6 | N1 | C2 | 180.0° | 179.9° |
| O6 | C6 | C5 | N7 | 0.0° | 0.1° |
| O6 | C6 | C5 | C4 | 180.0° | 180.0° |
| O6 | C6 | N1 | H21 | 0.0° | 0.0° |
| C6 | N1 | C2 | H21 | 180.0° | 180.0° |
| N1 | C6 | C5 | N7 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| C6 | N1 | C2 | H20 | 179.9° | 180.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C6 | C5 | N7 | C4 | 180.0° | 180.0° |
| C6 | C5 | N7 | C8 | 179.9° | 179.8° |
| C6 | C5 | C4 | N3 | 0.2° | 0.0° |
| C6 | C5 | C4 | N9 | 179.5° | 179.9° |
| C5 | C6 | N1 | H21 | 179.9° | 179.9° |
| N1 | C2 | N3 | H20 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.4° | 0.1° |
| C5 | N7 | C8 | N9 | 0.7° | 0.4° |
| N7 | C5 | C4 | N3 | 179.8° | 180.0° |
| N7 | C5 | C4 | N9 | 0.5° | 0.0° |
| C5 | N7 | C8 | H22 | 179.3° | 180.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.3° |
| N7 | C8 | N9 | H22 | 180.0° | 179.6° |
| N7 | C8 | N9 | C4 | 1.0° | 0.5° |
| N7 | C8 | N9 | CAO | 179.0° | 179.8° |
| C5 | C4 | N3 | C2 | 0.4° | 0.0° |
| C5 | C4 | N9 | C8 | 0.9° | 0.3° |
| C5 | C4 | N3 | N9 | 179.1° | 180.0° |
| C5 | C4 | N9 | CAO | 178.9° | 180.0° |
| C2 | N3 | C4 | N9 | 179.5° | 180.0° |
| N3 | C2 | N1 | H21 | 179.8° | 180.0° |
| C8 | N9 | C4 | N3 | 179.9° | 179.7° |
| C8 | N9 | C4 | CAO | 178.0° | 179.7° |
| C8 | N9 | CAO | CAM | 96.3° | 95.3° |
| C8 | N9 | CAO | H18 | 23.9° | 144.7° |
| C8 | N9 | CAO | H19 | 143.5° | 24.8° |
| N3 | C4 | N9 | CAO | 1.9° | 0.0° |
| C4 | N3 | C2 | H20 | 179.6° | 180.0° |
| C4 | N9 | CAO | CAM | 81.3° | 85.0° |
| C4 | N9 | CAO | H18 | 158.5° | 35.0° |
| C4 | N9 | CAO | H19 | 38.9° | 154.9° |
| C4 | N9 | C8 | H22 | 178.9° | 179.9° |
| N9 | CAO | CAM | H18 | 120.2° | 120.0° |
| N9 | CAO | CAM | H19 | 120.2° | 120.1° |
| N9 | CAO | CAM | NAY | 154.4° | 180.0° |
| N9 | CAO | CAM | H16 | 84.4° | 60.0° |
| N9 | CAO | CAM | H17 | 33.3° | 59.9° |
| N9 | CAO | H18 | H19 | 119.4° | 120.0° |
| CAO | N9 | C8 | H22 | 1.0° | 0.2° |
| CAO | CAM | NAY | H16 | 121.2° | 120.0° |
| CAO | CAM | NAY | H17 | 121.1° | 120.0° |
| CAO | CAM | NAY | CAN | 64.9° | 66.0° |
| CAO | CAM | NAY | CAL | 58.4° | 170.0° |
| CAO | CAM | H16 | H17 | 116.4° | 119.9° |
| CAM | CAO | H18 | H19 | 119.3° | 120.0° |
| CAM | NAY | CAN | CAQ | 91.6° | 160.3° |
| CAM | NAY | CAN | CAL | 121.8° | 124.0° |
| CAM | NAY | CAL | CAJ | 144.0° | 71.8° |
| CAM | NAY | CAL | H7 | 95.1° | 48.2° |
| CAM | NAY | CAL | H8 | 23.1° | 168.2° |
| CAM | NAY | CAN | H10 | 147.6° | 40.2° |
| CAM | NAY | CAN | H11 | 29.2° | 79.7° |
| NAY | CAM | H16 | H17 | 116.4° | 120.0° |
| NAY | CAM | CAO | H18 | 34.2° | 60.0° |
| NAY | CAM | CAO | H19 | 85.3° | 60.0° |
| OAF | PBB | OAC | CAQ | 122.6° | 120.0° |
| OAF | PBB | OAC | OAG | 119.4° | 120.0° |
| OAF | PBB | CAQ | OAG | 120.5° | 120.0° |
| OAF | PBB | CAQ | CAN | 42.0° | 57.1° |
| OAF | PBB | CAQ | H12 | 79.1° | 62.8° |
| OAF | PBB | CAQ | H13 | 163.2° | 177.2° |
| OAF | PBB | OAG | H14 | 0.0° | 60.0° |
| OAF | PBB | OAC | H15 | 0.0° | 180.0° |
| OAC | PBB | CAQ | OAG | 117.4° | 120.0° |
| OAC | PBB | CAQ | CAN | 164.1° | 62.9° |
| OAC | PBB | CAQ | H12 | 42.9° | 177.1° |
| OAC | PBB | CAQ | H13 | 74.8° | 57.1° |
| OAC | PBB | OAG | H14 | 119.9° | 60.0° |
| PBB | CAQ | CAN | H12 | 121.2° | 119.9° |
| PBB | CAQ | CAN | H13 | 121.2° | 120.0° |
| PBB | CAQ | CAN | NAY | 177.6° | 175.4° |
| PBB | CAQ | CAN | H10 | 56.8° | 64.6° |
| PBB | CAQ | CAN | H11 | 61.7° | 55.4° |
| PBB | CAQ | H12 | H13 | 116.4° | 120.0° |
| CAQ | PBB | OAG | H14 | 121.6° | 180.0° |
| CAQ | PBB | OAC | H15 | 122.6° | 59.9° |
| OAG | PBB | CAQ | CAN | 78.5° | 177.1° |
| OAG | PBB | CAQ | H12 | 160.3° | 57.2° |
| OAG | PBB | CAQ | H13 | 42.6° | 62.9° |
| OAG | PBB | OAC | H15 | 119.4° | 60.0° |
| CAQ | CAN | NAY | H10 | 120.8° | 120.0° |
| CAQ | CAN | NAY | H11 | 120.8° | 120.0° |
| CAQ | CAN | NAY | CAL | 146.6° | 75.8° |
| CAQ | CAN | H10 | H11 | 117.6° | 120.1° |
| CAN | CAQ | H12 | H13 | 116.3° | 120.1° |
| CAN | NAY | CAL | CAJ | 94.0° | 164.2° |
| CAN | NAY | CAL | H7 | 26.9° | 75.8° |
| CAN | NAY | CAL | H8 | 145.1° | 44.2° |
| NAY | CAN | H10 | H11 | 117.6° | 119.9° |
| NAY | CAN | CAQ | H12 | 61.3° | 55.4° |
| NAY | CAN | CAQ | H13 | 56.4° | 64.6° |
| CAN | NAY | CAM | H16 | 174.0° | 174.0° |
| CAN | NAY | CAM | H17 | 56.3° | 54.0° |
| NAY | CAL | CAJ | H7 | 120.9° | 120.0° |
| NAY | CAL | CAJ | H8 | 120.9° | 119.9° |
| NAY | CAL | CAJ | OAU | 154.0° | 65.0° |
| NAY | CAL | CAJ | H5 | 33.0° | 55.0° |
| NAY | CAL | CAJ | H6 | 84.8° | 175.0° |
| NAY | CAL | H7 | H8 | 117.1° | 120.0° |
| CAL | NAY | CAN | H10 | 25.8° | 164.2° |
| CAL | NAY | CAN | H11 | 92.6° | 44.2° |
| CAL | NAY | CAM | H16 | 62.8° | 50.0° |
| CAL | NAY | CAM | H17 | 179.5° | 70.0° |
| CAL | CAJ | OAU | H5 | 121.1° | 120.1° |
| CAL | CAJ | OAU | H6 | 121.1° | 120.0° |
| CAL | CAJ | OAU | CAK | 58.6° | 175.1° |
| CAL | CAJ | H5 | H6 | 116.6° | 120.0° |
| CAJ | CAL | H7 | H8 | 117.1° | 120.0° |
| OAD | PBA | OAE | CAP | 119.9° | 120.0° |
| OAD | PBA | OAE | OAB | 120.6° | 120.0° |
| OAD | PBA | CAP | CAK | 20.2° | 120.0° |
| OAD | PBA | CAP | OAB | 121.9° | 120.0° |
| OAD | PBA | OAE | H1 | 0.0° | 60.0° |
| OAD | PBA | OAB | H2 | 0.0° | 180.0° |
| OAD | PBA | CAP | H3 | 159.8° | 60.0° |
| CAJ | OAU | CAK | CAP | 85.9° | 175.0° |
| CAJ | OAU | CAK | H4 | 94.1° | 5.1° |
| OAU | CAJ | H5 | H6 | 116.6° | 120.0° |
| OAU | CAJ | CAL | H7 | 85.0° | 175.0° |
| OAU | CAJ | CAL | H8 | 33.1° | 54.9° |
| OAE | PBA | CAP | CAK | 139.4° | 120.0° |
| OAE | PBA | CAP | OAB | 118.9° | 120.0° |
| OAE | PBA | OAB | H2 | 120.2° | 60.0° |
| OAE | PBA | CAP | H3 | 40.6° | 60.0° |
| OAU | CAK | CAP | H4 | 180.0° | 179.9° |
| OAU | CAK | CAP | PBA | 164.4° | 175.0° |
| OAU | CAK | CAP | H3 | 15.6° | 5.0° |
| CAK | OAU | CAJ | H5 | 62.5° | 55.0° |
| CAK | OAU | CAJ | H6 | 179.7° | 64.9° |
| CAK | CAP | PBA | H3 | 180.0° | 180.0° |
| CAK | CAP | PBA | OAB | 101.7° | 0.0° |
| CAP | PBA | OAE | H1 | 119.9° | 180.0° |
| CAP | PBA | OAB | H2 | 122.1° | 60.0° |
| PBA | CAP | CAK | H4 | 15.6° | 5.1° |
| OAB | PBA | OAE | H1 | 120.6° | 60.0° |
| OAB | PBA | CAP | H3 | 78.3° | 180.0° |
| H3 | CAP | CAK | H4 | 164.4° | 174.9° |
| H5 | CAJ | CAL | H7 | 153.9° | 65.0° |
| H5 | CAJ | CAL | H8 | 88.0° | 175.0° |
| H6 | CAJ | CAL | H7 | 36.1° | 55.0° |
| H6 | CAJ | CAL | H8 | 154.2° | 65.1° |
| H10 | CAN | CAQ | H12 | 177.9° | 175.5° |
| H10 | CAN | CAQ | H13 | 64.4° | 55.4° |
| H11 | CAN | CAQ | H12 | 59.5° | 64.5° |
| H11 | CAN | CAQ | H13 | 177.2° | 175.4° |
| H16 | CAM | CAO | H18 | 155.4° | 180.0° |
| H16 | CAM | CAO | H19 | 35.8° | 60.1° |
| H17 | CAM | CAO | H18 | 86.9° | 60.0° |
| H17 | CAM | CAO | H19 | 153.5° | 180.0° |
| H20 | C2 | N1 | H21 | 0.1° | 0.1° |
