LIB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.32Å | |
| N1 | C2 | sing | 1.40Å | 1.39Å | |
| N1 | C3 | sing | 1.39Å | 1.42Å | |
| C4 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O13 | sing | 1.36Å | 1.39Å | |
| C5 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | N19 | sing | 1.40Å | 1.40Å | |
| C22 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | CL28 | sing | 1.74Å | 1.77Å | |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N19 | C1 | sing | 1.35Å | 1.32Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C1 | O18 | doub | 1.22Å | 1.21Å | |
| O13 | C14 | sing | 1.43Å | 1.43Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C3 | C32 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | N33 | doub | 1.33Å | 1.33Å | Aromatic |
| C32 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C37 | N38 | sing | 1.33Å | 1.33Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| N38 | C34 | doub | 1.32Å | 1.32Å | Aromatic |
| C34 | N33 | sing | 1.33Å | 1.36Å | Aromatic |
| C34 | N35 | sing | 1.38Å | 1.33Å | |
| N35 | C40 | sing | 1.47Å | 1.47Å | |
| N35 | HN35 | sing | 0.97Å | 1.00Å | |
| C40 | C43 | sing | 1.53Å | 1.53Å | |
| C40 | C42 | sing | 1.53Å | 1.54Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C42 | C47 | sing | 1.53Å | 1.50Å | |
| C42 | C46 | sing | 1.53Å | 1.55Å | |
| C42 | O45 | sing | 1.43Å | 1.45Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H473 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H463 | sing | 1.09Å | 1.10Å | |
| O45 | HO45 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 121.6° | 120.0° |
| C1 | N1 | C3 | 124.2° | 120.0° |
| N1 | C1 | N19 | 118.9° | 120.0° |
| N1 | C1 | O18 | 119.4° | 120.0° |
| C2 | N1 | C3 | 114.2° | 120.0° |
| N1 | C2 | C5 | 118.0° | 120.0° |
| N1 | C2 | C6 | 120.9° | 120.0° |
| N1 | C3 | C32 | 121.0° | 120.5° |
| N1 | C3 | N33 | 121.7° | 120.5° |
| C7 | C4 | C8 | 119.6° | 120.0° |
| C7 | C4 | O13 | 122.1° | 120.0° |
| C4 | C7 | C6 | 121.2° | 120.0° |
| C4 | C7 | H7 | 119.4° | 120.0° |
| C8 | C4 | O13 | 118.3° | 120.0° |
| C4 | C8 | C5 | 118.9° | 120.0° |
| C4 | C8 | H8 | 120.5° | 120.0° |
| C4 | O13 | C14 | 121.1° | 106.9° |
| C8 | C5 | C2 | 121.0° | 120.0° |
| C8 | C5 | H5 | 119.5° | 120.0° |
| C5 | C8 | H8 | 120.6° | 120.0° |
| C2 | C5 | H5 | 119.5° | 120.0° |
| C5 | C2 | C6 | 121.1° | 120.0° |
| C7 | C6 | C2 | 118.1° | 120.0° |
| C7 | C6 | H6 | 121.0° | 120.1° |
| C6 | C7 | H7 | 119.4° | 120.0° |
| C2 | C6 | H6 | 120.9° | 120.0° |
| C24 | C20 | C23 | 119.9° | 119.8° |
| C24 | C20 | N19 | 117.5° | 120.0° |
| C20 | C24 | CL28 | 119.6° | 120.0° |
| C20 | C24 | C25 | 121.7° | 119.9° |
| C23 | C20 | N19 | 122.6° | 120.1° |
| C20 | C23 | C26 | 118.9° | 120.0° |
| C20 | C23 | H23 | 120.6° | 120.0° |
| C20 | N19 | C1 | 122.1° | 119.9° |
| C20 | N19 | HN19 | 119.0° | 120.1° |
| C26 | C22 | C25 | 120.3° | 120.2° |
| C26 | C22 | H22 | 119.9° | 119.9° |
| C22 | C26 | C23 | 120.6° | 120.1° |
| C22 | C26 | H26 | 119.7° | 120.0° |
| C25 | C22 | H22 | 119.8° | 119.9° |
| C22 | C25 | C24 | 118.6° | 120.0° |
| C22 | C25 | H25 | 120.7° | 120.0° |
| CL28 | C24 | C25 | 118.8° | 120.0° |
| C24 | C25 | H25 | 120.7° | 120.0° |
| C23 | C26 | H26 | 119.7° | 119.9° |
| C26 | C23 | H23 | 120.6° | 120.0° |
| C1 | N19 | HN19 | 118.9° | 120.0° |
| N19 | C1 | O18 | 121.7° | 120.0° |
| O13 | C14 | H141 | 109.4° | 109.5° |
| O13 | C14 | H142 | 109.5° | 109.4° |
| O13 | C14 | H143 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.4° | 109.5° |
| C32 | C3 | N33 | 117.2° | 119.0° |
| C3 | C32 | C37 | 120.0° | 118.6° |
| C3 | C32 | H32 | 120.0° | 120.7° |
| C3 | N33 | C34 | 121.9° | 120.6° |
| C37 | C32 | H32 | 120.0° | 120.7° |
| C32 | C37 | N38 | 119.9° | 119.3° |
| C32 | C37 | H37 | 120.0° | 120.4° |
| N38 | C37 | H37 | 120.0° | 120.3° |
| C37 | N38 | C34 | 120.3° | 120.9° |
| N38 | C34 | N33 | 120.6° | 121.7° |
| N38 | C34 | N35 | 116.6° | 119.2° |
| N33 | C34 | N35 | 122.9° | 119.1° |
| C34 | N35 | C40 | 124.3° | 120.0° |
| C34 | N35 | HN35 | 117.8° | 120.1° |
| C40 | N35 | HN35 | 117.9° | 119.9° |
| N35 | C40 | C43 | 105.6° | 109.5° |
| N35 | C40 | C42 | 114.0° | 109.5° |
| N35 | C40 | H40 | 109.4° | 109.5° |
| C43 | C40 | C42 | 110.5° | 109.5° |
| C43 | C40 | H40 | 113.0° | 109.4° |
| C40 | C43 | H431 | 109.5° | 109.4° |
| C40 | C43 | H432 | 109.4° | 109.4° |
| C40 | C43 | H433 | 109.5° | 109.4° |
| C42 | C40 | H40 | 104.4° | 109.5° |
| C40 | C42 | C47 | 109.5° | 109.5° |
| C40 | C42 | C46 | 111.8° | 109.5° |
| C40 | C42 | O45 | 109.8° | 109.5° |
| H431 | C43 | H432 | 109.5° | 109.5° |
| H431 | C43 | H433 | 109.4° | 109.5° |
| H432 | C43 | H433 | 109.5° | 109.5° |
| C47 | C42 | C46 | 111.0° | 109.5° |
| C47 | C42 | O45 | 105.5° | 109.5° |
| C42 | C47 | H471 | 109.4° | 109.5° |
| C42 | C47 | H472 | 109.4° | 109.5° |
| C42 | C47 | H473 | 109.5° | 109.5° |
| C46 | C42 | O45 | 109.0° | 109.5° |
| C42 | C46 | H461 | 109.5° | 109.5° |
| C42 | C46 | H462 | 109.4° | 109.5° |
| C42 | C46 | H463 | 109.5° | 109.5° |
| C42 | O45 | HO45 | 109.5° | 106.8° |
| H471 | C47 | H472 | 109.5° | 109.4° |
| H471 | C47 | H473 | 109.4° | 109.5° |
| H472 | C47 | H473 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.5° |
| H461 | C46 | H463 | 109.5° | 109.4° |
| H462 | C46 | H463 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 179.9° | 180.0° |
| C1 | N1 | C2 | C5 | 105.2° | 97.9° |
| C1 | N1 | C2 | C6 | 76.6° | 82.2° |
| N1 | C1 | N19 | C20 | 165.9° | 175.6° |
| N1 | C1 | N19 | O18 | 179.9° | 180.0° |
| N1 | C1 | N19 | HN19 | 14.1° | 4.4° |
| C1 | N1 | C3 | C32 | 162.6° | 174.0° |
| C1 | N1 | C3 | N33 | 20.4° | 5.8° |
| N1 | C2 | C5 | C8 | 176.0° | 180.0° |
| N1 | C2 | C5 | C6 | 178.1° | 180.0° |
| N1 | C2 | C5 | H5 | 4.0° | 0.0° |
| N1 | C2 | C6 | C7 | 177.4° | 179.8° |
| N1 | C2 | C6 | H6 | 2.6° | 0.0° |
| C2 | N1 | C1 | N19 | 163.9° | 6.1° |
| C2 | N1 | C1 | O18 | 16.2° | 173.9° |
| C2 | N1 | C3 | C32 | 17.5° | 6.0° |
| C2 | N1 | C3 | N33 | 159.5° | 174.2° |
| C3 | N1 | C2 | C5 | 74.7° | 82.1° |
| C3 | N1 | C2 | C6 | 103.5° | 97.9° |
| C3 | N1 | C1 | N19 | 16.0° | 173.9° |
| C3 | N1 | C1 | O18 | 163.9° | 6.1° |
| N1 | C3 | C32 | N33 | 177.1° | 179.8° |
| N1 | C3 | C32 | C37 | 175.7° | 180.0° |
| N1 | C3 | C32 | H32 | 4.4° | 0.0° |
| N1 | C3 | N33 | C34 | 177.3° | 179.8° |
| C7 | C4 | C8 | O13 | 177.8° | 179.6° |
| C7 | C4 | C8 | C5 | 1.0° | 0.3° |
| C4 | C7 | C6 | H7 | 180.0° | 179.4° |
| C4 | C7 | C6 | C2 | 0.6° | 0.5° |
| C4 | C7 | C6 | H6 | 179.4° | 179.7° |
| C7 | C4 | C8 | H8 | 179.0° | 179.7° |
| C7 | C4 | O13 | C14 | 30.4° | 0.4° |
| C4 | C8 | C5 | H8 | 180.0° | 180.0° |
| C4 | C8 | C5 | C2 | 2.3° | 0.0° |
| C4 | C8 | C5 | H5 | 177.7° | 180.0° |
| C8 | C4 | C7 | C6 | 0.5° | 0.6° |
| C8 | C4 | C7 | H7 | 179.6° | 180.0° |
| C8 | C4 | O13 | C14 | 147.4° | 180.0° |
| O13 | C4 | C8 | C5 | 178.8° | 179.9° |
| O13 | C4 | C7 | C6 | 177.3° | 179.8° |
| O13 | C4 | C7 | H7 | 2.7° | 0.4° |
| O13 | C4 | C8 | H8 | 1.2° | 0.1° |
| C4 | O13 | C14 | H141 | 58.1° | 180.0° |
| C4 | O13 | C14 | H142 | 61.9° | 59.9° |
| C4 | O13 | C14 | H143 | 178.1° | 60.0° |
| C8 | C5 | C2 | H5 | 180.0° | 180.0° |
| C8 | C5 | C2 | C6 | 2.2° | 0.0° |
| C5 | C2 | C6 | C7 | 0.7° | 0.3° |
| C5 | C2 | C6 | H6 | 179.3° | 179.9° |
| C2 | C5 | C8 | H8 | 177.7° | 180.0° |
| H5 | C5 | C2 | C6 | 177.8° | 180.0° |
| H5 | C5 | C8 | H8 | 2.3° | 0.0° |
| C7 | C6 | C2 | H6 | 180.0° | 179.8° |
| C2 | C6 | C7 | H7 | 179.4° | 180.0° |
| H6 | C6 | C7 | H7 | 0.6° | 0.2° |
| C24 | C20 | C23 | N19 | 178.9° | 179.7° |
| C20 | C24 | C25 | C22 | 1.6° | 0.6° |
| C20 | C24 | CL28 | C25 | 179.4° | 179.4° |
| C24 | C20 | C23 | C26 | 0.5° | 0.3° |
| C20 | C24 | C25 | H25 | 178.4° | 179.6° |
| C24 | C20 | C23 | H23 | 179.5° | 179.7° |
| C24 | C20 | N19 | C1 | 142.0° | 152.3° |
| C24 | C20 | N19 | HN19 | 38.0° | 27.7° |
| C20 | C23 | C26 | C22 | 0.2° | 0.0° |
| C23 | C20 | C24 | CL28 | 179.2° | 180.0° |
| C23 | C20 | C24 | C25 | 1.5° | 0.6° |
| C20 | C23 | C26 | H23 | 180.0° | 180.0° |
| C20 | C23 | C26 | H26 | 179.8° | 180.0° |
| C23 | C20 | N19 | C1 | 36.9° | 28.0° |
| C23 | C20 | N19 | HN19 | 143.1° | 152.1° |
| N19 | C20 | C24 | CL28 | 0.2° | 0.3° |
| N19 | C20 | C24 | C25 | 179.5° | 179.7° |
| N19 | C20 | C23 | C26 | 179.5° | 180.0° |
| N19 | C20 | C23 | H23 | 0.5° | 0.0° |
| C20 | N19 | C1 | HN19 | 180.0° | 180.0° |
| C20 | N19 | C1 | O18 | 14.0° | 4.4° |
| C26 | C22 | C25 | H22 | 180.0° | 180.0° |
| C26 | C22 | C25 | C24 | 0.9° | 0.3° |
| C22 | C26 | C23 | H26 | 180.0° | 180.0° |
| C26 | C22 | C25 | H25 | 179.2° | 179.9° |
| C22 | C26 | C23 | H23 | 179.8° | 180.0° |
| C22 | C25 | C24 | CL28 | 179.0° | 180.0° |
| C22 | C25 | C24 | H25 | 180.0° | 179.8° |
| C25 | C22 | C26 | C23 | 0.0° | 0.0° |
| C25 | C22 | C26 | H26 | 180.0° | 180.0° |
| H22 | C22 | C25 | C24 | 179.1° | 179.7° |
| H22 | C22 | C26 | C23 | 179.9° | 180.0° |
| H22 | C22 | C26 | H26 | 0.0° | 0.0° |
| H22 | C22 | C25 | H25 | 0.8° | 0.1° |
| CL28 | C24 | C25 | H25 | 1.0° | 0.2° |
| H26 | C26 | C23 | H23 | 0.2° | 0.0° |
| HN19 | N19 | C1 | O18 | 166.0° | 175.6° |
| O13 | C14 | H141 | H142 | 120.0° | 120.0° |
| O13 | C14 | H141 | H143 | 120.0° | 120.0° |
| O13 | C14 | H142 | H143 | 120.0° | 119.9° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| C3 | C32 | C37 | H32 | 180.0° | 180.0° |
| C3 | C32 | C37 | N38 | 1.3° | 0.0° |
| C3 | C32 | C37 | H37 | 178.7° | 180.0° |
| C32 | C3 | N33 | C34 | 0.2° | 0.4° |
| N33 | C3 | C32 | C37 | 1.5° | 0.2° |
| N33 | C3 | C32 | H32 | 178.5° | 179.8° |
| C3 | N33 | C34 | N38 | 2.0° | 0.4° |
| C3 | N33 | C34 | N35 | 179.0° | 179.7° |
| C32 | C37 | N38 | H37 | 180.0° | 180.0° |
| C32 | C37 | N38 | C34 | 0.5° | 0.0° |
| H32 | C32 | C37 | N38 | 178.7° | 180.0° |
| H32 | C32 | C37 | H37 | 1.3° | 0.0° |
| C37 | N38 | C34 | N33 | 2.2° | 0.2° |
| C37 | N38 | C34 | N35 | 178.8° | 180.0° |
| H37 | C37 | N38 | C34 | 179.4° | 180.0° |
| N38 | C34 | N33 | N35 | 179.0° | 179.8° |
| N38 | C34 | N35 | C40 | 172.2° | 0.1° |
| N38 | C34 | N35 | HN35 | 7.8° | 180.0° |
| N33 | C34 | N35 | C40 | 8.8° | 179.8° |
| N33 | C34 | N35 | HN35 | 171.2° | 0.1° |
| C34 | N35 | C40 | HN35 | 180.0° | 179.9° |
| C34 | N35 | C40 | C43 | 147.8° | 84.9° |
| C34 | N35 | C40 | C42 | 90.7° | 155.0° |
| C34 | N35 | C40 | H40 | 25.8° | 35.0° |
| N35 | C40 | C43 | C42 | 123.8° | 120.0° |
| N35 | C40 | C43 | H40 | 119.6° | 120.0° |
| N35 | C40 | C42 | H40 | 119.4° | 120.0° |
| N35 | C40 | C43 | H431 | 5.5° | 60.1° |
| N35 | C40 | C43 | H432 | 125.5° | 180.0° |
| N35 | C40 | C43 | H433 | 114.5° | 60.0° |
| N35 | C40 | C42 | C47 | 61.2° | 60.0° |
| N35 | C40 | C42 | C46 | 62.2° | 180.0° |
| N35 | C40 | C42 | O45 | 176.7° | 60.0° |
| HN35 | N35 | C40 | C43 | 32.2° | 95.0° |
| HN35 | N35 | C40 | C42 | 89.3° | 25.1° |
| HN35 | N35 | C40 | H40 | 154.2° | 145.1° |
| C43 | C40 | C42 | H40 | 121.8° | 120.0° |
| C40 | C43 | H431 | H432 | 120.0° | 119.9° |
| C40 | C43 | H431 | H433 | 120.0° | 120.0° |
| C40 | C43 | H432 | H433 | 120.0° | 120.0° |
| C43 | C40 | C42 | C47 | 57.5° | 180.0° |
| C43 | C40 | C42 | C46 | 179.0° | 60.0° |
| C43 | C40 | C42 | O45 | 57.9° | 60.0° |
| C42 | C40 | C43 | H431 | 129.2° | 60.0° |
| C42 | C40 | C43 | H432 | 110.7° | 60.0° |
| C42 | C40 | C43 | H433 | 9.3° | 180.0° |
| C40 | C42 | C47 | C46 | 124.0° | 120.0° |
| C40 | C42 | C47 | O45 | 118.1° | 120.0° |
| C40 | C42 | C46 | O45 | 121.6° | 120.0° |
| C40 | C42 | C47 | H471 | 40.8° | 60.0° |
| C40 | C42 | C47 | H472 | 160.8° | 180.0° |
| C40 | C42 | C47 | H473 | 79.1° | 60.0° |
| C40 | C42 | C46 | H461 | 111.5° | 60.0° |
| C40 | C42 | C46 | H462 | 128.5° | 180.0° |
| C40 | C42 | C46 | H463 | 8.5° | 60.0° |
| C40 | C42 | O45 | HO45 | 82.6° | 180.0° |
| H40 | C40 | C43 | H431 | 114.2° | 179.9° |
| H40 | C40 | C43 | H432 | 5.9° | 60.0° |
| H40 | C40 | C43 | H433 | 125.9° | 60.0° |
| H40 | C40 | C42 | C47 | 179.3° | 60.0° |
| H40 | C40 | C42 | C46 | 57.2° | 60.0° |
| H40 | C40 | C42 | O45 | 63.9° | 179.9° |
| H431 | C43 | H432 | H433 | 120.0° | 120.1° |
| C47 | C42 | C46 | O45 | 115.8° | 120.0° |
| C42 | C47 | H471 | H472 | 120.0° | 120.0° |
| C42 | C47 | H471 | H473 | 120.0° | 120.1° |
| C42 | C47 | H472 | H473 | 120.0° | 120.0° |
| C47 | C42 | C46 | H461 | 11.1° | 179.9° |
| C47 | C42 | C46 | H462 | 108.9° | 60.0° |
| C47 | C42 | C46 | H463 | 131.1° | 60.0° |
| C47 | C42 | O45 | HO45 | 35.4° | 60.0° |
| C46 | C42 | C47 | H471 | 164.8° | 59.9° |
| C46 | C42 | C47 | H472 | 75.2° | 60.0° |
| C46 | C42 | C47 | H473 | 44.8° | 180.0° |
| C42 | C46 | H461 | H462 | 120.0° | 120.0° |
| C42 | C46 | H461 | H463 | 120.0° | 120.0° |
| C42 | C46 | H462 | H463 | 120.0° | 120.1° |
| C46 | C42 | O45 | HO45 | 154.6° | 60.0° |
| O45 | C42 | C47 | H471 | 77.3° | 179.9° |
| O45 | C42 | C47 | H472 | 42.7° | 60.0° |
| O45 | C42 | C47 | H473 | 162.7° | 60.0° |
| O45 | C42 | C46 | H461 | 126.9° | 60.0° |
| O45 | C42 | C46 | H462 | 6.9° | 60.0° |
| O45 | C42 | C46 | H463 | 113.1° | 180.0° |
| H471 | C47 | H472 | H473 | 120.0° | 120.0° |
| H461 | C46 | H462 | H463 | 120.0° | 119.9° |
