3L8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | doub | 1.22Å | 1.36Å | |
| C6 | C5 | sing | 1.42Å | 1.43Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| N7 | C5 | sing | 1.35Å | 1.38Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.35Å | |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| OAE | PAZ | doub | 1.48Å | 1.56Å | |
| C4 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.38Å | |
| OAB | PAZ | sing | 1.61Å | 1.50Å | |
| C2 | N3 | doub | 1.30Å | 1.34Å | |
| N9 | CAN | sing | 1.47Å | 1.47Å | |
| PAZ | CAO | sing | 1.82Å | 1.84Å | |
| PAZ | OAD | sing | 1.61Å | 1.55Å | |
| CAO | CAM | sing | 1.53Å | 1.50Å | |
| CAN | CAL | sing | 1.53Å | 1.53Å | |
| CAL | NAX | sing | 1.47Å | 1.47Å | |
| CAM | NAX | sing | 1.47Å | 1.46Å | |
| NAX | CAK | sing | 1.47Å | 1.45Å | |
| CAK | CAJ | sing | 1.53Å | 1.50Å | |
| CAJ | OAT | sing | 1.43Å | 1.40Å | |
| OAT | CAP | sing | 1.43Å | 1.40Å | |
| OAG | PBA | doub | 1.48Å | 1.57Å | |
| OAC | PBA | sing | 1.61Å | 1.50Å | |
| CAP | PBA | sing | 1.82Å | 1.85Å | |
| PBA | OAF | sing | 1.61Å | 1.57Å | |
| OAF | H1 | sing | 0.97Å | 0.95Å | |
| OAC | H2 | sing | 0.97Å | 0.95Å | |
| CAP | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAO | H12 | sing | 1.09Å | 1.10Å | |
| CAO | H13 | sing | 1.09Å | 1.10Å | |
| OAD | H14 | sing | 0.97Å | 0.95Å | |
| OAB | H15 | sing | 0.97Å | 0.95Å | |
| CAL | H16 | sing | 1.09Å | 1.10Å | |
| CAL | H17 | sing | 1.09Å | 1.10Å | |
| CAN | H18 | sing | 1.09Å | 1.10Å | |
| CAN | 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 | C5 | 121.8° | 120.9° |
| O6 | C6 | N1 | 120.9° | 120.9° |
| C5 | C6 | N1 | 117.3° | 118.2° |
| C6 | C5 | N7 | 134.3° | 134.3° |
| C6 | C5 | C4 | 118.0° | 118.5° |
| C6 | N1 | C2 | 123.3° | 120.4° |
| C6 | N1 | H21 | 118.3° | 119.8° |
| C5 | N7 | C8 | 107.9° | 109.4° |
| N7 | C5 | C4 | 107.7° | 107.2° |
| N7 | C8 | N9 | 109.2° | 109.7° |
| N7 | C8 | H22 | 125.4° | 125.1° |
| C5 | C4 | N9 | 106.8° | 106.1° |
| C5 | C4 | N3 | 121.9° | 119.6° |
| N1 | C2 | N3 | 121.1° | 122.2° |
| N1 | C2 | H20 | 119.5° | 119.0° |
| C2 | N1 | H21 | 118.3° | 119.9° |
| C8 | N9 | C4 | 108.5° | 107.5° |
| C8 | N9 | CAN | 127.9° | 126.2° |
| N9 | C8 | H22 | 125.4° | 125.1° |
| OAE | PAZ | OAB | 110.2° | 109.5° |
| OAE | PAZ | CAO | 110.6° | 109.5° |
| OAE | PAZ | OAD | 107.4° | 109.5° |
| N9 | C4 | N3 | 131.2° | 134.3° |
| C4 | N9 | CAN | 123.6° | 126.3° |
| C4 | N3 | C2 | 118.3° | 121.2° |
| OAB | PAZ | CAO | 108.0° | 109.5° |
| OAB | PAZ | OAD | 109.4° | 109.5° |
| PAZ | OAB | H15 | 109.5° | 114.0° |
| N3 | C2 | H20 | 119.4° | 118.8° |
| N9 | CAN | CAL | 117.7° | 109.5° |
| N9 | CAN | H18 | 107.4° | 109.5° |
| N9 | CAN | H19 | 107.4° | 109.5° |
| CAO | PAZ | OAD | 111.2° | 109.4° |
| PAZ | CAO | CAM | 114.8° | 109.5° |
| PAZ | CAO | H12 | 108.1° | 109.5° |
| PAZ | CAO | H13 | 108.1° | 109.5° |
| PAZ | OAD | H14 | 109.5° | 114.0° |
| CAO | CAM | NAX | 121.7° | 109.5° |
| CAO | CAM | H10 | 106.3° | 109.5° |
| CAO | CAM | H11 | 106.3° | 109.5° |
| CAM | CAO | H12 | 108.1° | 109.5° |
| CAM | CAO | H13 | 108.2° | 109.4° |
| CAN | CAL | NAX | 113.1° | 109.5° |
| CAN | CAL | H16 | 108.6° | 109.5° |
| CAN | CAL | H17 | 108.6° | 109.5° |
| CAL | CAN | H18 | 107.4° | 109.5° |
| CAL | CAN | H19 | 107.4° | 109.5° |
| CAL | NAX | CAM | 113.6° | 111.0° |
| CAL | NAX | CAK | 111.3° | 111.0° |
| NAX | CAL | H16 | 108.5° | 109.5° |
| NAX | CAL | H17 | 108.6° | 109.5° |
| CAM | NAX | CAK | 109.9° | 111.0° |
| NAX | CAM | H10 | 106.3° | 109.5° |
| NAX | CAM | H11 | 106.4° | 109.5° |
| NAX | CAK | CAJ | 119.1° | 109.5° |
| NAX | CAK | H7 | 107.0° | 109.5° |
| NAX | CAK | H8 | 107.0° | 109.5° |
| CAK | CAJ | OAT | 114.8° | 109.5° |
| CAK | CAJ | H5 | 108.1° | 109.5° |
| CAK | CAJ | H6 | 108.1° | 109.5° |
| CAJ | CAK | H7 | 107.0° | 109.5° |
| CAJ | CAK | H8 | 107.0° | 109.4° |
| CAJ | OAT | CAP | 119.1° | 114.0° |
| OAT | CAJ | H5 | 108.1° | 109.5° |
| OAT | CAJ | H6 | 108.1° | 109.4° |
| OAT | CAP | PBA | 116.3° | 109.5° |
| OAT | CAP | H3 | 107.8° | 109.4° |
| OAT | CAP | H4 | 107.7° | 109.5° |
| OAG | PBA | OAC | 111.2° | 109.5° |
| OAG | PBA | CAP | 107.1° | 109.4° |
| OAG | PBA | OAF | 109.3° | 109.4° |
| OAC | PBA | CAP | 108.7° | 109.5° |
| OAC | PBA | OAF | 109.9° | 109.5° |
| PBA | OAC | H2 | 109.5° | 114.0° |
| CAP | PBA | OAF | 110.6° | 109.5° |
| PBA | CAP | H3 | 107.7° | 109.4° |
| PBA | CAP | H4 | 107.7° | 109.5° |
| PBA | OAF | H1 | 109.5° | 114.0° |
| H3 | CAP | H4 | 109.5° | 109.4° |
| H5 | CAJ | H6 | 109.5° | 109.5° |
| H7 | CAK | H8 | 109.5° | 109.5° |
| H10 | CAM | H11 | 109.5° | 109.5° |
| H12 | CAO | H13 | 109.5° | 109.5° |
| H16 | CAL | H17 | 109.5° | 109.4° |
| H18 | CAN | H19 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | N1 | 178.8° | 180.0° |
| O6 | C6 | C5 | N7 | 1.2° | 0.0° |
| O6 | C6 | C5 | C4 | 179.6° | 180.0° |
| O6 | C6 | N1 | C2 | 179.5° | 180.0° |
| O6 | C6 | N1 | H21 | 0.5° | 0.1° |
| C6 | C5 | N7 | C4 | 179.3° | 179.9° |
| C6 | C5 | N7 | C8 | 179.0° | 179.7° |
| C5 | C6 | N1 | C2 | 0.7° | 0.0° |
| C6 | C5 | C4 | N9 | 178.8° | 180.0° |
| C6 | C5 | C4 | N3 | 0.6° | 0.1° |
| C5 | C6 | N1 | H21 | 179.3° | 179.9° |
| N1 | C6 | C5 | N7 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.8° | 0.0° |
| C6 | N1 | C2 | H21 | 180.0° | 179.9° |
| C6 | N1 | C2 | N3 | 0.4° | 0.0° |
| C6 | N1 | C2 | H20 | 179.6° | 180.0° |
| C5 | N7 | C8 | N9 | 0.1° | 0.5° |
| N7 | C5 | C4 | N9 | 0.6° | 0.0° |
| N7 | C5 | C4 | N3 | 180.0° | 180.0° |
| C5 | N7 | C8 | H22 | 179.9° | 180.0° |
| C8 | N7 | C5 | C4 | 0.3° | 0.3° |
| N7 | C8 | N9 | H22 | 180.0° | 179.5° |
| N7 | C8 | N9 | C4 | 0.5° | 0.5° |
| N7 | C8 | N9 | CAN | 179.7° | 179.7° |
| C5 | C4 | N9 | C8 | 0.7° | 0.3° |
| C5 | C4 | N9 | N3 | 179.4° | 180.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.1° |
| C5 | C4 | N9 | CAN | 179.9° | 179.9° |
| N1 | C2 | N3 | C4 | 0.2° | 0.1° |
| N1 | C2 | N3 | H20 | 180.0° | 180.0° |
| C8 | N9 | C4 | CAN | 179.2° | 179.8° |
| C8 | N9 | C4 | N3 | 179.9° | 179.7° |
| C8 | N9 | CAN | CAL | 67.6° | 95.3° |
| C8 | N9 | CAN | H18 | 53.6° | 144.7° |
| C8 | N9 | CAN | H19 | 171.2° | 24.7° |
| OAE | PAZ | OAB | CAO | 120.9° | 120.0° |
| OAE | PAZ | OAB | OAD | 117.9° | 120.0° |
| OAE | PAZ | CAO | OAD | 119.2° | 120.0° |
| OAE | PAZ | CAO | CAM | 156.6° | 55.0° |
| OAE | PAZ | CAO | H12 | 82.7° | 175.0° |
| OAE | PAZ | CAO | H13 | 35.8° | 65.0° |
| OAE | PAZ | OAD | H14 | 0.0° | 60.0° |
| OAE | PAZ | OAB | H15 | 0.0° | 180.0° |
| N9 | C4 | N3 | C2 | 179.0° | 179.9° |
| C4 | N9 | CAN | CAL | 113.4° | 85.0° |
| C4 | N9 | CAN | H18 | 125.4° | 35.1° |
| C4 | N9 | CAN | H19 | 7.8° | 155.0° |
| C4 | N9 | C8 | H22 | 179.5° | 180.0° |
| N3 | C4 | N9 | CAN | 0.7° | 0.0° |
| C4 | N3 | C2 | H20 | 179.8° | 180.0° |
| OAB | PAZ | CAO | OAD | 120.0° | 120.0° |
| OAB | PAZ | CAO | CAM | 82.7° | 65.0° |
| OAB | PAZ | CAO | H12 | 38.1° | 55.0° |
| OAB | PAZ | CAO | H13 | 156.5° | 175.0° |
| OAB | PAZ | OAD | H14 | 119.6° | 60.0° |
| N3 | C2 | N1 | H21 | 179.6° | 179.9° |
| N9 | CAN | CAL | H18 | 121.2° | 120.0° |
| N9 | CAN | CAL | H19 | 121.2° | 120.0° |
| N9 | CAN | CAL | NAX | 145.2° | 175.1° |
| N9 | CAN | CAL | H16 | 94.3° | 55.1° |
| N9 | CAN | CAL | H17 | 24.6° | 64.9° |
| N9 | CAN | H18 | H19 | 116.3° | 119.9° |
| CAN | N9 | C8 | H22 | 0.3° | 0.2° |
| PAZ | CAO | CAM | H12 | 120.8° | 120.0° |
| PAZ | CAO | CAM | H13 | 120.8° | 120.0° |
| PAZ | CAO | CAM | NAX | 162.0° | 179.2° |
| PAZ | CAO | CAM | H10 | 76.3° | 60.8° |
| PAZ | CAO | CAM | H11 | 40.3° | 59.2° |
| PAZ | CAO | H12 | H13 | 117.6° | 120.0° |
| CAO | PAZ | OAD | H14 | 121.2° | 180.0° |
| CAO | PAZ | OAB | H15 | 120.9° | 60.0° |
| OAD | PAZ | CAO | CAM | 37.3° | 175.0° |
| OAD | PAZ | CAO | H12 | 158.1° | 65.0° |
| OAD | PAZ | CAO | H13 | 83.5° | 55.0° |
| OAD | PAZ | OAB | H15 | 117.9° | 60.0° |
| CAO | CAM | NAX | CAL | 1.8° | 72.1° |
| CAO | CAM | NAX | H10 | 121.7° | 120.0° |
| CAO | CAM | NAX | H11 | 121.7° | 120.0° |
| CAO | CAM | NAX | CAK | 123.6° | 164.0° |
| CAO | CAM | H10 | H11 | 114.5° | 120.0° |
| CAM | CAO | H12 | H13 | 117.6° | 120.0° |
| CAN | CAL | NAX | H16 | 120.5° | 120.0° |
| CAN | CAL | NAX | H17 | 120.5° | 120.0° |
| CAN | CAL | NAX | CAM | 128.7° | 160.4° |
| CAN | CAL | NAX | CAK | 106.6° | 75.7° |
| CAN | CAL | H16 | H17 | 118.4° | 120.0° |
| CAL | CAN | H18 | H19 | 116.3° | 120.0° |
| CAL | NAX | CAM | CAK | 125.4° | 123.9° |
| CAL | NAX | CAK | CAJ | 46.0° | 170.0° |
| CAL | NAX | CAK | H7 | 75.3° | 70.0° |
| CAL | NAX | CAK | H8 | 167.4° | 50.1° |
| CAL | NAX | CAM | H10 | 123.5° | 167.9° |
| CAL | NAX | CAM | H11 | 119.9° | 48.0° |
| NAX | CAL | H16 | H17 | 118.4° | 120.0° |
| NAX | CAL | CAN | H18 | 24.0° | 64.9° |
| NAX | CAL | CAN | H19 | 93.6° | 55.1° |
| CAM | NAX | CAK | CAJ | 172.7° | 66.1° |
| CAM | NAX | CAK | H7 | 51.4° | 54.0° |
| CAM | NAX | CAK | H8 | 65.9° | 174.0° |
| NAX | CAM | H10 | H11 | 114.5° | 120.0° |
| NAX | CAM | CAO | H12 | 41.2° | 59.2° |
| NAX | CAM | CAO | H13 | 77.2° | 60.8° |
| CAM | NAX | CAL | H16 | 110.7° | 40.3° |
| CAM | NAX | CAL | H17 | 8.2° | 79.6° |
| NAX | CAK | CAJ | H7 | 121.4° | 120.0° |
| NAX | CAK | CAJ | H8 | 121.3° | 120.0° |
| NAX | CAK | CAJ | OAT | 136.2° | 65.0° |
| NAX | CAK | CAJ | H5 | 103.0° | 55.0° |
| NAX | CAK | CAJ | H6 | 15.4° | 175.0° |
| NAX | CAK | H7 | H8 | 115.6° | 120.0° |
| CAK | NAX | CAM | H10 | 1.9° | 44.0° |
| CAK | NAX | CAM | H11 | 114.7° | 76.0° |
| CAK | NAX | CAL | H16 | 13.9° | 164.2° |
| CAK | NAX | CAL | H17 | 132.8° | 44.3° |
| CAK | CAJ | OAT | H5 | 120.8° | 120.0° |
| CAK | CAJ | OAT | H6 | 120.8° | 120.0° |
| CAK | CAJ | OAT | CAP | 125.2° | 180.0° |
| CAK | CAJ | H5 | H6 | 117.6° | 120.0° |
| CAJ | CAK | H7 | H8 | 115.6° | 120.0° |
| CAJ | OAT | CAP | PBA | 123.5° | 74.9° |
| CAJ | OAT | CAP | H3 | 115.5° | 45.1° |
| CAJ | OAT | CAP | H4 | 2.6° | 165.0° |
| OAT | CAJ | H5 | H6 | 117.5° | 120.0° |
| OAT | CAJ | CAK | H7 | 14.8° | 174.9° |
| OAT | CAJ | CAK | H8 | 102.5° | 55.0° |
| OAT | CAP | PBA | OAG | 59.6° | 60.1° |
| OAT | CAP | PBA | OAC | 60.7° | 59.9° |
| OAT | CAP | PBA | H3 | 121.0° | 119.9° |
| OAT | CAP | PBA | H4 | 121.0° | 120.1° |
| OAT | CAP | PBA | OAF | 178.6° | 180.0° |
| OAT | CAP | H3 | H4 | 116.9° | 120.0° |
| CAP | OAT | CAJ | H5 | 4.4° | 60.0° |
| CAP | OAT | CAJ | H6 | 114.0° | 60.1° |
| OAG | PBA | OAC | CAP | 117.6° | 120.0° |
| OAG | PBA | OAC | OAF | 121.2° | 120.0° |
| OAG | PBA | CAP | OAF | 119.0° | 119.9° |
| OAG | PBA | OAF | H1 | 0.0° | 60.1° |
| OAG | PBA | OAC | H2 | 0.0° | 180.0° |
| OAG | PBA | CAP | H3 | 179.4° | 180.0° |
| OAG | PBA | CAP | H4 | 61.4° | 60.0° |
| OAC | PBA | CAP | OAF | 120.7° | 120.1° |
| OAC | PBA | OAF | H1 | 122.3° | 59.9° |
| OAC | PBA | CAP | H3 | 60.3° | 60.0° |
| OAC | PBA | CAP | H4 | 178.4° | 180.0° |
| CAP | PBA | OAF | H1 | 117.7° | 180.0° |
| CAP | PBA | OAC | H2 | 117.7° | 60.0° |
| PBA | CAP | H3 | H4 | 116.9° | 120.0° |
| OAF | PBA | OAC | H2 | 121.2° | 60.1° |
| OAF | PBA | CAP | H3 | 60.4° | 60.1° |
| OAF | PBA | CAP | H4 | 57.6° | 59.9° |
| H5 | CAJ | CAK | H7 | 135.6° | 65.0° |
| H5 | CAJ | CAK | H8 | 18.3° | 175.0° |
| H6 | CAJ | CAK | H7 | 106.0° | 55.0° |
| H6 | CAJ | CAK | H8 | 136.7° | 65.0° |
| H10 | CAM | CAO | H12 | 162.9° | 179.2° |
| H10 | CAM | CAO | H13 | 44.4° | 59.2° |
| H11 | CAM | CAO | H12 | 80.5° | 60.8° |
| H11 | CAM | CAO | H13 | 161.1° | 179.2° |
| H16 | CAL | CAN | H18 | 144.5° | 175.1° |
| H16 | CAL | CAN | H19 | 26.9° | 64.9° |
| H17 | CAL | CAN | H18 | 96.6° | 55.1° |
| H17 | CAL | CAN | H19 | 145.8° | 175.1° |
| H20 | C2 | N1 | H21 | 0.4° | 0.0° |
