1XL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.34Å | 1.40Å | |
| C2 | N1 | sing | 1.33Å | 1.39Å | |
| N3 | C4 | sing | 1.35Å | 1.40Å | |
| N1 | C8A | doub | 1.33Å | 1.40Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| C4 | C4A | sing | 1.48Å | 1.39Å | |
| C8A | C4A | sing | 1.42Å | 1.38Å | |
| C8A | N8 | sing | 1.36Å | 1.34Å | |
| CAK | N8 | sing | 1.46Å | 1.48Å | |
| CAK | CAU | sing | 1.53Å | 1.55Å | |
| C4A | N5 | doub | 1.32Å | 1.33Å | |
| N8 | C7 | sing | 1.35Å | 1.40Å | |
| N5 | C6 | sing | 1.32Å | 1.34Å | |
| OAF | CAU | sing | 1.43Å | 1.43Å | |
| OAG | CAV | sing | 1.43Å | 1.42Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | |
| C6 | CAI | sing | 1.51Å | 1.37Å | |
| CAU | CAV | sing | 1.53Å | 1.53Å | |
| OAC | CAI | sing | 1.43Å | 1.43Å | |
| CAV | CAT | sing | 1.53Å | 1.54Å | |
| OAE | CAT | sing | 1.43Å | 1.43Å | |
| CAT | CAJ | sing | 1.53Å | 1.52Å | |
| CAJ | OAD | sing | 1.43Å | 1.44Å | |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAT | H4 | sing | 1.09Å | 1.10Å | |
| OAE | H5 | sing | 0.97Å | 0.95Å | |
| CAV | H6 | sing | 1.09Å | 1.10Å | |
| OAG | H7 | sing | 0.97Å | 0.95Å | |
| CAU | H8 | sing | 1.09Å | 1.10Å | |
| OAF | H9 | sing | 0.97Å | 0.95Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| CAI | H15 | sing | 1.09Å | 1.10Å | |
| CAI | H16 | sing | 1.09Å | 1.10Å | |
| OAC | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N3 | 121.1° | 118.4° |
| O2 | C2 | N1 | 119.4° | 118.4° |
| N3 | C2 | N1 | 119.5° | 123.2° |
| C2 | N3 | C4 | 120.0° | 120.6° |
| C2 | N3 | H14 | 120.0° | 119.7° |
| C2 | N1 | C8A | 120.2° | 121.7° |
| N3 | C4 | O4 | 119.7° | 121.3° |
| N3 | C4 | C4A | 119.8° | 117.4° |
| C4 | N3 | H14 | 120.0° | 119.7° |
| N1 | C8A | C4A | 120.1° | 119.2° |
| N1 | C8A | N8 | 117.7° | 121.9° |
| O4 | C4 | C4A | 120.4° | 121.3° |
| C4 | C4A | C8A | 120.3° | 117.8° |
| C4 | C4A | N5 | 120.5° | 121.9° |
| C4A | C8A | N8 | 122.2° | 118.9° |
| C8A | C4A | N5 | 119.1° | 120.3° |
| C8A | N8 | CAK | 109.8° | 120.6° |
| C8A | N8 | C7 | 119.6° | 118.8° |
| N8 | CAK | CAU | 114.7° | 109.5° |
| CAK | N8 | C7 | 130.6° | 120.6° |
| N8 | CAK | H10 | 108.1° | 109.4° |
| N8 | CAK | H11 | 108.1° | 109.5° |
| CAK | CAU | OAF | 108.1° | 109.5° |
| CAK | CAU | CAV | 114.1° | 109.5° |
| CAK | CAU | H8 | 107.1° | 109.5° |
| CAU | CAK | H10 | 108.2° | 109.5° |
| CAU | CAK | H11 | 108.2° | 109.5° |
| C4A | N5 | C6 | 120.4° | 120.3° |
| N8 | C7 | C6 | 116.1° | 120.5° |
| N8 | C7 | H12 | 122.0° | 119.8° |
| N5 | C6 | C7 | 122.6° | 121.2° |
| N5 | C6 | CAI | 115.6° | 119.3° |
| OAF | CAU | CAV | 111.5° | 109.5° |
| OAF | CAU | H8 | 108.6° | 109.5° |
| CAU | OAF | H9 | 109.5° | 114.0° |
| OAG | CAV | CAU | 104.6° | 109.4° |
| OAG | CAV | CAT | 102.6° | 109.4° |
| OAG | CAV | H6 | 112.5° | 109.5° |
| CAV | OAG | H7 | 109.5° | 114.0° |
| C7 | C6 | CAI | 121.8° | 119.5° |
| C6 | C7 | H12 | 121.9° | 119.7° |
| C6 | CAI | OAC | 107.6° | 109.5° |
| C6 | CAI | H15 | 110.0° | 109.5° |
| C6 | CAI | H16 | 109.9° | 109.4° |
| CAU | CAV | CAT | 115.6° | 109.5° |
| CAU | CAV | H6 | 110.6° | 109.5° |
| CAV | CAU | H8 | 107.3° | 109.4° |
| OAC | CAI | H15 | 109.9° | 109.5° |
| OAC | CAI | H16 | 110.0° | 109.5° |
| CAI | OAC | H17 | 109.5° | 114.0° |
| CAV | CAT | OAE | 104.9° | 109.5° |
| CAV | CAT | CAJ | 116.8° | 109.5° |
| CAV | CAT | H4 | 110.0° | 109.5° |
| CAT | CAV | H6 | 110.6° | 109.5° |
| OAE | CAT | CAJ | 103.0° | 109.5° |
| OAE | CAT | H4 | 111.6° | 109.4° |
| CAT | OAE | H5 | 109.5° | 114.0° |
| CAT | CAJ | OAD | 106.0° | 109.5° |
| CAT | CAJ | H2 | 110.4° | 109.5° |
| CAT | CAJ | H3 | 110.3° | 109.5° |
| CAJ | CAT | H4 | 110.2° | 109.5° |
| CAJ | OAD | H1 | 109.5° | 114.0° |
| OAD | CAJ | H2 | 110.3° | 109.4° |
| OAD | CAJ | H3 | 110.3° | 109.5° |
| H2 | CAJ | H3 | 109.4° | 109.5° |
| H10 | CAK | H11 | 109.5° | 109.5° |
| H15 | CAI | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N3 | N1 | 178.1° | 180.0° |
| O2 | C2 | N3 | C4 | 178.1° | 180.0° |
| O2 | C2 | N1 | C8A | 178.6° | 180.0° |
| O2 | C2 | N3 | H14 | 1.9° | 0.0° |
| C2 | N3 | C4 | H14 | 180.0° | 180.0° |
| N3 | C2 | N1 | C8A | 0.5° | 0.0° |
| C2 | N3 | C4 | O4 | 177.8° | 180.0° |
| C2 | N3 | C4 | C4A | 0.3° | 0.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C8A | C4A | 1.1° | 0.0° |
| C2 | N1 | C8A | N8 | 179.7° | 179.9° |
| N1 | C2 | N3 | H14 | 179.9° | 180.0° |
| N3 | C4 | O4 | C4A | 178.0° | 180.0° |
| N3 | C4 | C4A | C8A | 0.9° | 0.0° |
| N3 | C4 | C4A | N5 | 179.6° | 179.9° |
| N1 | C8A | C4A | C4 | 1.3° | 0.0° |
| N1 | C8A | C4A | N8 | 179.1° | 179.9° |
| N1 | C8A | N8 | CAK | 2.5° | 0.1° |
| N1 | C8A | C4A | N5 | 179.9° | 179.9° |
| N1 | C8A | N8 | C7 | 180.0° | 179.8° |
| O4 | C4 | C4A | C8A | 177.2° | 180.0° |
| O4 | C4 | C4A | N5 | 1.6° | 0.1° |
| O4 | C4 | N3 | H14 | 2.2° | 0.0° |
| C4 | C4A | C8A | N5 | 178.8° | 179.9° |
| C4 | C4A | C8A | N8 | 179.6° | 179.9° |
| C4 | C4A | N5 | C6 | 179.3° | 179.8° |
| C4A | C4 | N3 | H14 | 179.8° | 180.0° |
| C4A | C8A | N8 | CAK | 178.4° | 180.0° |
| C4A | C8A | N8 | C7 | 0.9° | 0.3° |
| C8A | C4A | N5 | C6 | 0.5° | 0.4° |
| C8A | N8 | CAK | C7 | 177.2° | 179.7° |
| C8A | N8 | CAK | CAU | 123.4° | 90.3° |
| N8 | C8A | C4A | N5 | 0.8° | 0.0° |
| C8A | N8 | C7 | C6 | 0.6° | 0.2° |
| C8A | N8 | CAK | H10 | 2.6° | 149.7° |
| C8A | N8 | CAK | H11 | 115.8° | 29.7° |
| C8A | N8 | C7 | H12 | 179.4° | 179.7° |
| N8 | CAK | CAU | H10 | 120.8° | 119.9° |
| N8 | CAK | CAU | H11 | 120.8° | 120.1° |
| N8 | CAK | CAU | OAF | 159.2° | 65.0° |
| CAK | N8 | C7 | C6 | 177.5° | 180.0° |
| N8 | CAK | CAU | CAV | 76.1° | 174.9° |
| N8 | CAK | CAU | H8 | 42.4° | 55.0° |
| N8 | CAK | H10 | H11 | 117.6° | 120.1° |
| CAK | N8 | C7 | H12 | 2.5° | 0.0° |
| CAU | CAK | N8 | C7 | 53.8° | 90.0° |
| CAK | CAU | OAF | CAV | 126.2° | 120.0° |
| CAK | CAU | OAF | H8 | 115.8° | 120.0° |
| CAK | CAU | CAV | OAG | 71.6° | 55.0° |
| CAK | CAU | CAV | H8 | 118.4° | 120.0° |
| CAK | CAU | CAV | CAT | 176.4° | 175.0° |
| CAK | CAU | CAV | H6 | 49.7° | 65.0° |
| CAK | CAU | OAF | H9 | 180.0° | 60.0° |
| CAU | CAK | H10 | H11 | 117.6° | 120.0° |
| C4A | N5 | C6 | C7 | 0.3° | 0.4° |
| C4A | N5 | C6 | CAI | 179.2° | 179.7° |
| N8 | C7 | C6 | N5 | 0.3° | 0.1° |
| N8 | C7 | C6 | H12 | 180.0° | 180.0° |
| N8 | C7 | C6 | CAI | 179.1° | 180.0° |
| C7 | N8 | CAK | H10 | 174.5° | 30.0° |
| C7 | N8 | CAK | H11 | 67.0° | 150.0° |
| N5 | C6 | C7 | CAI | 179.4° | 179.9° |
| N5 | C6 | CAI | OAC | 16.4° | 65.1° |
| N5 | C6 | C7 | H12 | 179.7° | 180.0° |
| N5 | C6 | CAI | H15 | 103.3° | 55.0° |
| N5 | C6 | CAI | H16 | 136.1° | 174.9° |
| OAF | CAU | CAV | OAG | 51.2° | 65.0° |
| OAF | CAU | CAV | H8 | 118.8° | 120.0° |
| OAF | CAU | CAV | CAT | 60.8° | 54.9° |
| OAF | CAU | CAV | H6 | 172.5° | 175.0° |
| OAF | CAU | CAK | H10 | 38.5° | 175.0° |
| OAF | CAU | CAK | H11 | 80.0° | 55.0° |
| OAG | CAV | CAU | CAT | 112.0° | 119.9° |
| OAG | CAV | CAU | H6 | 121.3° | 120.0° |
| OAG | CAV | CAT | H6 | 120.2° | 120.0° |
| OAG | CAV | CAT | OAE | 67.8° | 180.0° |
| OAG | CAV | CAT | CAJ | 179.0° | 60.0° |
| OAG | CAV | CAT | H4 | 52.4° | 60.0° |
| OAG | CAV | CAU | H8 | 170.0° | 175.0° |
| C7 | C6 | CAI | OAC | 163.1° | 115.0° |
| C7 | C6 | CAI | H15 | 77.2° | 124.9° |
| C7 | C6 | CAI | H16 | 43.4° | 5.0° |
| C6 | CAI | OAC | H15 | 119.7° | 120.0° |
| C6 | CAI | OAC | H16 | 119.7° | 119.9° |
| CAI | C6 | C7 | H12 | 0.9° | 0.1° |
| C6 | CAI | H15 | H16 | 120.9° | 119.9° |
| C6 | CAI | OAC | H17 | 180.0° | 180.0° |
| CAU | CAV | CAT | H6 | 126.7° | 120.1° |
| CAU | CAV | CAT | OAE | 45.4° | 60.0° |
| CAU | CAV | CAT | CAJ | 67.9° | 180.0° |
| CAU | CAV | CAT | H4 | 165.5° | 59.9° |
| CAU | CAV | OAG | H7 | 180.0° | 60.0° |
| CAV | CAU | OAF | H9 | 53.8° | 60.0° |
| CAV | CAU | CAK | H10 | 163.1° | 55.0° |
| CAV | CAU | CAK | H11 | 44.6° | 65.0° |
| OAC | CAI | H15 | H16 | 120.9° | 120.0° |
| CAV | CAT | OAE | CAJ | 122.6° | 120.0° |
| CAV | CAT | OAE | H4 | 119.1° | 120.0° |
| CAV | CAT | CAJ | H4 | 126.5° | 120.0° |
| CAV | CAT | CAJ | OAD | 178.3° | 175.0° |
| CAV | CAT | CAJ | H2 | 58.9° | 65.0° |
| CAV | CAT | CAJ | H3 | 62.2° | 55.0° |
| CAV | CAT | OAE | H5 | 180.0° | 60.0° |
| CAT | CAV | OAG | H7 | 59.0° | 60.0° |
| CAT | CAV | CAU | H8 | 58.0° | 65.0° |
| OAE | CAT | CAJ | H4 | 119.2° | 120.0° |
| OAE | CAT | CAJ | OAD | 67.4° | 65.0° |
| OAE | CAT | CAJ | H2 | 173.2° | 55.0° |
| OAE | CAT | CAJ | H3 | 52.1° | 175.0° |
| OAE | CAT | CAV | H6 | 172.0° | 60.0° |
| CAT | CAJ | OAD | H2 | 119.5° | 120.0° |
| CAT | CAJ | OAD | H3 | 119.5° | 120.0° |
| CAT | CAJ | OAD | H1 | 180.0° | 180.0° |
| CAT | CAJ | H2 | H3 | 121.6° | 120.0° |
| CAJ | CAT | OAE | H5 | 57.4° | 60.0° |
| CAJ | CAT | CAV | H6 | 58.8° | 60.0° |
| OAD | CAJ | H2 | H3 | 121.6° | 120.0° |
| OAD | CAJ | CAT | H4 | 51.8° | 55.0° |
| H1 | OAD | CAJ | H2 | 60.5° | 60.1° |
| H1 | OAD | CAJ | H3 | 60.6° | 60.0° |
| H2 | CAJ | CAT | H4 | 67.7° | 175.0° |
| H3 | CAJ | CAT | H4 | 171.3° | 65.0° |
| H4 | CAT | OAE | H5 | 60.9° | 180.0° |
| H4 | CAT | CAV | H6 | 67.8° | 180.0° |
| H6 | CAV | OAG | H7 | 59.9° | 180.0° |
| H6 | CAV | CAU | H8 | 68.7° | 55.0° |
| H8 | CAU | OAF | H9 | 64.2° | 180.0° |
| H8 | CAU | CAK | H10 | 78.4° | 65.0° |
| H8 | CAU | CAK | H11 | 163.2° | 175.1° |
| H15 | CAI | OAC | H17 | 60.2° | 60.0° |
| H16 | CAI | OAC | H17 | 60.3° | 60.1° |
