LKV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| O1 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | C5 | sing | 1.51Å | 1.52Å | |
| C7 | O2 | sing | 1.34Å | 1.32Å | |
| C5 | N | sing | 1.47Å | 1.45Å | |
| O3 | C15 | doub | 1.21Å | 1.22Å | |
| N | C4 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C1 | sing | 1.53Å | 1.55Å | |
| C15 | N1 | sing | 1.34Å | 1.36Å | |
| C15 | C14 | sing | 1.48Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | O | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C7 | 109.6° | 109.5° |
| C6 | C5 | N | 110.3° | 109.5° |
| C6 | C5 | H1 | 108.5° | 109.5° |
| C5 | C6 | H12 | 109.5° | 109.4° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C5 | C6 | H10 | 109.5° | 109.5° |
| O1 | C7 | C5 | 121.9° | 120.0° |
| O1 | C7 | O2 | 124.3° | 120.1° |
| C5 | C7 | O2 | 113.8° | 119.9° |
| C7 | C5 | N | 110.4° | 109.4° |
| C7 | C5 | H1 | 108.6° | 109.5° |
| C7 | O2 | H13 | 109.5° | 116.9° |
| C5 | N | C4 | 122.4° | 120.0° |
| N | C5 | H1 | 109.4° | 109.4° |
| C5 | N | H9 | 118.8° | 120.0° |
| O3 | C15 | N1 | 125.1° | 124.9° |
| O3 | C15 | C14 | 128.6° | 124.9° |
| N | C4 | C3 | 115.3° | 120.0° |
| N | C4 | O | 123.3° | 120.0° |
| C4 | N | H9 | 118.8° | 120.0° |
| C4 | C3 | N1 | 112.0° | 109.5° |
| C4 | C3 | C1 | 111.9° | 109.5° |
| C3 | C4 | O | 121.3° | 120.1° |
| C4 | C3 | H | 107.0° | 109.5° |
| N1 | C3 | C1 | 110.9° | 109.5° |
| C3 | N1 | C15 | 122.4° | 125.6° |
| C3 | N1 | C8 | 124.2° | 125.7° |
| N1 | C3 | H | 107.8° | 109.4° |
| C3 | C1 | C2 | 111.5° | 109.5° |
| C3 | C1 | C | 111.7° | 109.5° |
| C3 | C1 | H5 | 107.7° | 109.5° |
| C1 | C3 | H | 106.9° | 109.5° |
| N1 | C15 | C14 | 106.3° | 110.2° |
| C15 | N1 | C8 | 113.1° | 108.8° |
| C15 | C14 | C13 | 130.5° | 132.3° |
| C15 | C14 | C9 | 108.8° | 108.3° |
| C2 | C1 | C | 109.9° | 109.4° |
| C2 | C1 | H5 | 108.0° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.4° | 109.5° |
| C1 | C2 | H8 | 109.5° | 109.5° |
| C | C1 | H5 | 108.0° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| N1 | C8 | C9 | 102.1° | 106.3° |
| N1 | C8 | H14 | 111.3° | 110.1° |
| N1 | C8 | H15 | 111.3° | 110.1° |
| C14 | C13 | C12 | 119.1° | 119.8° |
| C13 | C14 | C9 | 120.7° | 119.4° |
| C14 | C13 | H19 | 120.5° | 120.1° |
| C13 | C12 | C11 | 120.4° | 120.3° |
| C13 | C12 | H18 | 119.8° | 119.8° |
| C12 | C13 | H19 | 120.5° | 120.1° |
| C14 | C9 | C8 | 109.5° | 106.4° |
| C14 | C9 | C10 | 119.7° | 120.3° |
| C8 | C9 | C10 | 130.7° | 133.3° |
| C9 | C8 | H14 | 111.3° | 110.1° |
| C9 | C8 | H15 | 111.3° | 110.0° |
| C12 | C11 | C10 | 120.2° | 120.2° |
| C11 | C12 | H18 | 119.8° | 119.8° |
| C12 | C11 | H17 | 119.9° | 119.9° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H16 | 120.1° | 120.0° |
| C11 | C10 | H16 | 120.1° | 120.1° |
| C10 | C11 | H17 | 119.9° | 119.9° |
| H14 | C8 | H15 | 109.4° | 110.1° |
| H7 | C2 | H6 | 109.5° | 109.4° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H6 | C2 | H8 | 109.4° | 109.5° |
| H4 | C | H3 | 109.5° | 109.4° |
| H4 | C | H2 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H12 | C6 | H11 | 109.5° | 109.4° |
| H12 | C6 | H10 | 109.5° | 109.5° |
| H11 | C6 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C7 | O1 | 68.4° | 120.0° |
| C6 | C5 | C7 | N | 121.7° | 120.1° |
| C6 | C5 | C7 | H1 | 118.4° | 120.0° |
| C6 | C5 | C7 | O2 | 111.2° | 59.9° |
| C6 | C5 | N | H1 | 119.4° | 120.0° |
| C6 | C5 | N | C4 | 120.9° | 85.0° |
| C6 | C5 | N | H9 | 59.1° | 94.9° |
| C5 | C6 | H12 | H11 | 120.0° | 119.9° |
| C5 | C6 | H12 | H10 | 120.0° | 120.0° |
| C5 | C6 | H11 | H10 | 120.0° | 120.0° |
| O1 | C7 | C5 | O2 | 179.6° | 179.9° |
| O1 | C7 | C5 | N | 53.3° | 0.1° |
| O1 | C7 | C5 | H1 | 173.2° | 120.0° |
| O1 | C7 | O2 | H13 | 0.0° | 0.1° |
| C7 | C5 | N | H1 | 119.4° | 119.9° |
| C7 | C5 | N | C4 | 117.8° | 155.0° |
| C7 | C5 | N | H9 | 62.2° | 25.1° |
| C7 | C5 | C6 | H12 | 180.0° | 180.0° |
| C7 | C5 | C6 | H11 | 60.0° | 60.0° |
| C7 | C5 | C6 | H10 | 60.0° | 60.0° |
| C5 | C7 | O2 | H13 | 179.6° | 180.0° |
| O2 | C7 | C5 | N | 127.1° | 180.0° |
| O2 | C7 | C5 | H1 | 7.2° | 60.1° |
| C5 | N | C4 | H9 | 180.0° | 179.9° |
| C5 | N | C4 | C3 | 154.2° | 174.4° |
| C5 | N | C4 | O | 28.5° | 5.4° |
| N | C5 | C6 | H12 | 58.3° | 59.9° |
| N | C5 | C6 | H11 | 61.7° | 60.0° |
| N | C5 | C6 | H10 | 178.3° | 180.0° |
| O3 | C15 | N1 | C3 | 10.8° | 0.1° |
| O3 | C15 | N1 | C14 | 178.7° | 179.9° |
| O3 | C15 | N1 | C8 | 174.5° | 180.0° |
| O3 | C15 | C14 | C13 | 5.5° | 0.1° |
| O3 | C15 | C14 | C9 | 175.7° | 180.0° |
| N | C4 | C3 | O | 177.4° | 179.7° |
| N | C4 | C3 | N1 | 131.5° | 160.6° |
| N | C4 | C3 | C1 | 103.2° | 79.4° |
| C4 | N | C5 | H1 | 1.6° | 35.0° |
| N | C4 | C3 | H | 13.5° | 40.7° |
| C4 | C3 | N1 | C1 | 125.8° | 120.0° |
| C4 | C3 | N1 | H | 117.5° | 120.0° |
| C4 | C3 | C1 | H | 116.9° | 120.0° |
| C4 | C3 | N1 | C15 | 140.7° | 65.3° |
| C4 | C3 | C1 | C2 | 158.1° | 64.4° |
| C4 | C3 | C1 | C | 34.8° | 175.6° |
| C4 | C3 | N1 | C8 | 45.3° | 114.6° |
| C4 | C3 | C1 | H5 | 83.6° | 55.6° |
| C3 | C4 | N | H9 | 25.8° | 5.5° |
| N1 | C3 | C1 | H | 117.3° | 119.9° |
| C3 | N1 | C15 | C8 | 174.7° | 179.9° |
| C3 | N1 | C15 | C14 | 170.5° | 179.9° |
| N1 | C3 | C1 | C2 | 76.0° | 175.6° |
| N1 | C3 | C4 | O | 51.1° | 19.1° |
| N1 | C3 | C1 | C | 160.7° | 55.6° |
| C3 | N1 | C8 | C9 | 170.9° | 179.9° |
| C3 | N1 | C8 | H14 | 70.3° | 60.7° |
| C3 | N1 | C8 | H15 | 52.1° | 60.9° |
| N1 | C3 | C1 | H5 | 42.2° | 64.4° |
| C1 | C3 | N1 | C15 | 93.5° | 54.7° |
| C3 | C1 | C2 | C | 124.3° | 120.0° |
| C3 | C1 | C2 | H5 | 118.1° | 120.0° |
| C1 | C3 | C4 | O | 74.1° | 100.9° |
| C3 | C1 | C | H5 | 118.2° | 120.0° |
| C1 | C3 | N1 | C8 | 80.5° | 125.4° |
| C3 | C1 | C2 | H7 | 180.0° | 56.9° |
| C3 | C1 | C2 | H6 | 60.0° | 176.9° |
| C3 | C1 | C2 | H8 | 60.0° | 63.1° |
| C3 | C1 | C | H4 | 180.0° | 54.8° |
| C3 | C1 | C | H3 | 60.0° | 65.2° |
| C3 | C1 | C | H2 | 60.0° | 174.8° |
| N1 | C15 | C14 | C13 | 175.8° | 180.0° |
| N1 | C15 | C14 | C9 | 3.0° | 0.0° |
| C15 | N1 | C8 | C9 | 3.7° | 0.0° |
| C15 | N1 | C8 | H14 | 115.2° | 119.2° |
| C15 | N1 | C8 | H15 | 122.5° | 119.2° |
| C15 | N1 | C3 | H | 23.2° | 174.7° |
| C14 | C15 | N1 | C8 | 4.2° | 0.0° |
| C15 | C14 | C13 | C9 | 178.7° | 180.0° |
| C15 | C14 | C13 | C12 | 179.2° | 179.9° |
| C15 | C14 | C9 | C8 | 0.7° | 0.0° |
| C15 | C14 | C9 | C10 | 179.6° | 179.9° |
| C15 | C14 | C13 | H19 | 0.8° | 0.0° |
| C2 | C1 | C | H5 | 117.6° | 120.0° |
| C2 | C1 | C3 | H | 41.3° | 55.6° |
| C1 | C2 | H7 | H6 | 120.0° | 120.0° |
| C1 | C2 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | C | H4 | 55.8° | 65.2° |
| C2 | C1 | C | H3 | 175.8° | 174.8° |
| C2 | C1 | C | H2 | 64.2° | 54.8° |
| O | C4 | C3 | H | 169.1° | 139.1° |
| O | C4 | N | H9 | 151.5° | 174.8° |
| C | C1 | C3 | H | 82.0° | 64.3° |
| C | C1 | C2 | H7 | 55.7° | 63.1° |
| C | C1 | C2 | H6 | 64.4° | 56.9° |
| C | C1 | C2 | H8 | 175.7° | 176.9° |
| C1 | C | H4 | H3 | 120.0° | 120.0° |
| C1 | C | H4 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| N1 | C8 | C9 | C14 | 1.6° | 0.0° |
| N1 | C8 | C9 | H14 | 118.8° | 119.2° |
| N1 | C8 | C9 | H15 | 118.8° | 119.2° |
| N1 | C8 | C9 | C10 | 177.1° | 180.0° |
| N1 | C8 | H14 | H15 | 123.4° | 121.6° |
| C8 | N1 | C3 | H | 162.8° | 5.4° |
| C14 | C13 | C12 | H19 | 180.0° | 180.0° |
| C13 | C14 | C9 | C8 | 178.2° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | C9 | C10 | 0.6° | 0.0° |
| C14 | C13 | C12 | H18 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 0.6° | 0.0° |
| C13 | C12 | C11 | H18 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | H17 | 179.5° | 180.0° |
| C14 | C9 | C8 | C10 | 178.7° | 179.9° |
| C14 | C9 | C10 | C11 | 0.1° | 0.0° |
| C14 | C9 | C8 | H14 | 117.2° | 119.2° |
| C14 | C9 | C8 | H15 | 120.4° | 119.3° |
| C14 | C9 | C10 | H16 | 179.9° | 180.0° |
| C9 | C14 | C13 | H19 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 178.4° | 179.9° |
| C9 | C8 | H14 | H15 | 123.4° | 121.5° |
| C8 | C9 | C10 | H16 | 1.6° | 0.1° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C12 | C11 | C10 | H17 | 180.0° | 179.9° |
| C12 | C11 | C10 | H16 | 179.5° | 180.0° |
| C11 | C12 | C13 | H19 | 180.0° | 180.0° |
| C9 | C10 | C11 | H16 | 180.0° | 180.0° |
| C10 | C9 | C8 | H14 | 64.1° | 60.7° |
| C10 | C9 | C8 | H15 | 58.2° | 60.8° |
| C9 | C10 | C11 | H17 | 179.6° | 180.0° |
| C10 | C11 | C12 | H18 | 179.5° | 179.9° |
| H1 | C5 | N | H9 | 178.4° | 145.1° |
| H1 | C5 | C6 | H12 | 61.6° | 60.0° |
| H1 | C5 | C6 | H11 | 178.4° | 180.0° |
| H1 | C5 | C6 | H10 | 58.4° | 60.0° |
| H16 | C10 | C11 | H17 | 0.4° | 0.0° |
| H18 | C12 | C13 | H19 | 0.0° | 0.1° |
| H18 | C12 | C11 | H17 | 0.5° | 0.2° |
| H5 | C1 | C3 | H | 159.5° | 175.7° |
| H5 | C1 | C2 | H7 | 61.9° | 176.9° |
| H5 | C1 | C2 | H6 | 178.0° | 63.1° |
| H5 | C1 | C2 | H8 | 58.1° | 56.9° |
| H5 | C1 | C | H4 | 61.8° | 174.8° |
| H5 | C1 | C | H3 | 58.2° | 54.8° |
| H5 | C1 | C | H2 | 178.2° | 65.2° |
| H7 | C2 | H6 | H8 | 120.0° | 120.0° |
| H4 | C | H3 | H2 | 120.0° | 120.0° |
| H12 | C6 | H11 | H10 | 120.0° | 120.0° |
