L50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C11 | N9 | sing | 1.46Å | 1.47Å | |
| O10 | N9 | sing | 1.42Å | 1.39Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | C2 | sing | 1.53Å | 1.57Å | |
| N9 | C4 | sing | 1.35Å | 1.36Å | |
| O8 | P5 | doub | 1.48Å | 1.48Å | |
| C4 | O12 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | P5 | sing | 1.82Å | 1.83Å | |
| P5 | O6 | sing | 1.61Å | 1.50Å | |
| P5 | O7 | sing | 1.61Å | 1.49Å | |
| O7 | H1 | sing | 0.97Å | 0.95Å | |
| O6 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| O10 | H11 | sing | 0.97Å | 0.95Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 119.9° | 120.0° |
| C22 | C21 | C19 | 119.9° | 120.0° |
| C21 | C22 | H22 | 109.5° | 109.5° |
| C21 | C22 | H23 | 109.5° | 109.5° |
| C21 | C22 | H24 | 109.4° | 109.5° |
| C21 | C20 | C18 | 119.5° | 120.0° |
| C20 | C21 | C19 | 120.2° | 120.0° |
| C21 | C20 | H19 | 120.3° | 120.0° |
| C20 | C18 | C16 | 120.6° | 120.0° |
| C20 | C18 | H18 | 119.7° | 120.0° |
| C18 | C20 | H19 | 120.3° | 120.0° |
| C21 | C19 | C17 | 120.2° | 119.9° |
| C21 | C19 | H20 | 119.9° | 120.0° |
| C18 | C16 | C17 | 119.7° | 120.0° |
| C18 | C16 | C15 | 120.1° | 120.0° |
| C16 | C18 | H18 | 119.7° | 120.0° |
| C19 | C17 | C16 | 119.8° | 120.0° |
| C17 | C19 | H20 | 119.9° | 120.0° |
| C19 | C17 | H21 | 120.1° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C16 | C17 | H21 | 120.1° | 120.0° |
| C16 | C15 | C14 | 110.6° | 109.5° |
| C16 | C15 | H16 | 109.2° | 109.5° |
| C16 | C15 | H17 | 109.2° | 109.4° |
| C15 | C14 | C13 | 110.1° | 109.5° |
| C15 | C14 | H14 | 109.3° | 109.5° |
| C15 | C14 | H15 | 109.3° | 109.4° |
| C14 | C15 | H16 | 109.2° | 109.6° |
| C14 | C15 | H17 | 109.2° | 109.5° |
| C11 | N9 | O10 | 118.6° | 120.0° |
| C11 | N9 | C4 | 122.1° | 120.0° |
| N9 | C11 | H8 | 109.5° | 109.5° |
| N9 | C11 | H9 | 109.5° | 109.5° |
| N9 | C11 | H10 | 109.5° | 109.5° |
| O10 | N9 | C4 | 119.3° | 120.0° |
| N9 | O10 | H11 | 109.5° | 114.0° |
| C14 | C13 | C2 | 112.9° | 109.5° |
| C14 | C13 | H12 | 108.6° | 109.5° |
| C14 | C13 | H13 | 108.6° | 109.4° |
| C13 | C14 | H14 | 109.3° | 109.5° |
| C13 | C14 | H15 | 109.3° | 109.4° |
| C13 | C2 | C3 | 111.7° | 109.5° |
| C13 | C2 | C1 | 111.2° | 109.5° |
| C13 | C2 | H5 | 107.4° | 109.4° |
| C2 | C13 | H12 | 108.6° | 109.5° |
| C2 | C13 | H13 | 108.6° | 109.4° |
| N9 | C4 | O12 | 120.8° | 120.0° |
| N9 | C4 | C3 | 121.3° | 120.0° |
| O8 | P5 | C1 | 109.7° | 109.5° |
| O8 | P5 | O6 | 109.4° | 109.5° |
| O8 | P5 | O7 | 109.9° | 109.5° |
| O12 | C4 | C3 | 117.7° | 120.0° |
| C4 | C3 | C2 | 108.3° | 109.5° |
| C4 | C3 | H6 | 109.7° | 109.5° |
| C4 | C3 | H7 | 109.8° | 109.5° |
| C3 | C2 | C1 | 110.8° | 109.5° |
| C3 | C2 | H5 | 107.7° | 109.4° |
| C2 | C3 | H6 | 109.8° | 109.4° |
| C2 | C3 | H7 | 109.8° | 109.4° |
| C2 | C1 | P5 | 109.3° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C1 | C2 | H5 | 107.8° | 109.5° |
| C1 | P5 | O6 | 108.6° | 109.5° |
| C1 | P5 | O7 | 109.7° | 109.5° |
| P5 | C1 | H3 | 109.5° | 109.5° |
| P5 | C1 | H4 | 109.5° | 109.5° |
| O6 | P5 | O7 | 109.5° | 109.4° |
| P5 | O6 | H2 | 109.5° | 114.0° |
| P5 | O7 | H1 | 109.5° | 114.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.5° |
| H22 | C22 | H24 | 109.5° | 109.4° |
| H23 | C22 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | C19 | 179.8° | 179.9° |
| C22 | C21 | C20 | C18 | 179.8° | 179.9° |
| C22 | C21 | C19 | C17 | 179.9° | 179.9° |
| C22 | C21 | C20 | H19 | 0.1° | 0.0° |
| C22 | C21 | C19 | H20 | 0.1° | 0.0° |
| C21 | C22 | H22 | H23 | 120.0° | 120.1° |
| C21 | C22 | H22 | H24 | 120.0° | 120.0° |
| C21 | C22 | H23 | H24 | 120.0° | 120.0° |
| C21 | C20 | C18 | H19 | 180.0° | 179.9° |
| C21 | C20 | C18 | C16 | 0.4° | 0.0° |
| C20 | C21 | C19 | C17 | 0.1° | 0.0° |
| C21 | C20 | C18 | H18 | 179.6° | 180.0° |
| C20 | C21 | C19 | H20 | 179.9° | 180.0° |
| C20 | C21 | C22 | H22 | 89.9° | 90.0° |
| C20 | C21 | C22 | H23 | 150.1° | 150.0° |
| C20 | C21 | C22 | H24 | 30.1° | 30.0° |
| C18 | C20 | C21 | C19 | 0.1° | 0.0° |
| C20 | C18 | C16 | H18 | 180.0° | 180.0° |
| C20 | C18 | C16 | C17 | 0.8° | 0.0° |
| C20 | C18 | C16 | C15 | 179.0° | 179.7° |
| C21 | C19 | C17 | H20 | 180.0° | 179.9° |
| C21 | C19 | C17 | C16 | 0.5° | 0.0° |
| C19 | C21 | C20 | H19 | 179.9° | 180.0° |
| C21 | C19 | C17 | H21 | 179.5° | 179.7° |
| C19 | C21 | C22 | H22 | 89.9° | 90.1° |
| C19 | C21 | C22 | H23 | 30.1° | 30.0° |
| C19 | C21 | C22 | H24 | 150.1° | 150.0° |
| C18 | C16 | C17 | C19 | 0.9° | 0.0° |
| C18 | C16 | C17 | C15 | 179.8° | 179.7° |
| C18 | C16 | C15 | C14 | 100.7° | 89.7° |
| C18 | C16 | C15 | H16 | 19.5° | 150.2° |
| C18 | C16 | C15 | H17 | 139.2° | 30.3° |
| C16 | C18 | C20 | H19 | 179.6° | 179.9° |
| C18 | C16 | C17 | H21 | 179.1° | 179.7° |
| C19 | C17 | C16 | H21 | 180.0° | 179.7° |
| C19 | C17 | C16 | C15 | 178.9° | 179.7° |
| C17 | C16 | C15 | C14 | 79.1° | 90.0° |
| C17 | C16 | C15 | H16 | 160.7° | 30.1° |
| C17 | C16 | C15 | H17 | 41.0° | 150.0° |
| C17 | C16 | C18 | H18 | 179.2° | 180.0° |
| C16 | C17 | C19 | H20 | 179.5° | 180.0° |
| C16 | C15 | C14 | H16 | 120.2° | 120.0° |
| C16 | C15 | C14 | H17 | 120.2° | 119.9° |
| C16 | C15 | C14 | C13 | 73.0° | 180.0° |
| C16 | C15 | C14 | H14 | 166.9° | 59.9° |
| C16 | C15 | C14 | H15 | 47.1° | 60.1° |
| C16 | C15 | H16 | H17 | 119.5° | 119.9° |
| C15 | C16 | C18 | H18 | 1.0° | 0.3° |
| C15 | C16 | C17 | H21 | 1.0° | 0.0° |
| C15 | C14 | C13 | H14 | 120.1° | 120.1° |
| C15 | C14 | C13 | H15 | 120.1° | 119.9° |
| C15 | C14 | C13 | C2 | 178.7° | 180.0° |
| C15 | C14 | C13 | H12 | 58.2° | 59.9° |
| C15 | C14 | C13 | H13 | 60.8° | 60.1° |
| C15 | C14 | H14 | H15 | 119.7° | 120.0° |
| C14 | C15 | H16 | H17 | 119.5° | 120.0° |
| C11 | N9 | O10 | C4 | 179.4° | 180.0° |
| C11 | N9 | C4 | O12 | 179.1° | 0.0° |
| C11 | N9 | C4 | C3 | 4.6° | 180.0° |
| N9 | C11 | H8 | H9 | 120.0° | 120.0° |
| N9 | C11 | H8 | H10 | 120.0° | 120.0° |
| N9 | C11 | H9 | H10 | 120.0° | 120.0° |
| C11 | N9 | O10 | H11 | 179.9° | 0.0° |
| O10 | N9 | C4 | O12 | 1.5° | 180.0° |
| O10 | N9 | C4 | C3 | 176.0° | 0.0° |
| O10 | N9 | C11 | H8 | 180.0° | 120.0° |
| O10 | N9 | C11 | H9 | 60.0° | 0.0° |
| O10 | N9 | C11 | H10 | 60.0° | 120.0° |
| C14 | C13 | C2 | H12 | 120.5° | 120.1° |
| C14 | C13 | C2 | H13 | 120.5° | 119.9° |
| C14 | C13 | C2 | C3 | 56.6° | 175.0° |
| C14 | C13 | C2 | C1 | 67.7° | 64.9° |
| C14 | C13 | C2 | H5 | 174.5° | 55.1° |
| C14 | C13 | H12 | H13 | 118.4° | 120.0° |
| C13 | C14 | H14 | H15 | 119.7° | 120.0° |
| C13 | C14 | C15 | H16 | 47.2° | 59.9° |
| C13 | C14 | C15 | H17 | 166.8° | 60.1° |
| C13 | C2 | C3 | C4 | 91.8° | 173.7° |
| C13 | C2 | C3 | C1 | 124.5° | 120.1° |
| C13 | C2 | C3 | H5 | 117.7° | 119.9° |
| C13 | C2 | C1 | H5 | 117.5° | 120.0° |
| C13 | C2 | C1 | P5 | 101.3° | 114.0° |
| C13 | C2 | C1 | H3 | 18.6° | 126.0° |
| C13 | C2 | C1 | H4 | 138.8° | 6.0° |
| C13 | C2 | C3 | H6 | 28.0° | 66.3° |
| C13 | C2 | C3 | H7 | 148.3° | 53.6° |
| C2 | C13 | H12 | H13 | 118.4° | 120.0° |
| C2 | C13 | C14 | H14 | 61.2° | 59.9° |
| C2 | C13 | C14 | H15 | 58.6° | 60.1° |
| N9 | C4 | O12 | C3 | 174.7° | 180.0° |
| N9 | C4 | C3 | C2 | 96.3° | 173.0° |
| N9 | C4 | C3 | H6 | 23.5° | 53.0° |
| N9 | C4 | C3 | H7 | 143.8° | 67.0° |
| C4 | N9 | C11 | H8 | 0.6° | 60.0° |
| C4 | N9 | C11 | H9 | 120.6° | 180.0° |
| C4 | N9 | C11 | H10 | 119.4° | 60.0° |
| C4 | N9 | O10 | H11 | 0.7° | 180.0° |
| O8 | P5 | C1 | C2 | 38.2° | 56.6° |
| O8 | P5 | C1 | O6 | 119.5° | 120.0° |
| O8 | P5 | C1 | O7 | 120.8° | 120.0° |
| O8 | P5 | O6 | O7 | 120.5° | 120.0° |
| O8 | P5 | O7 | H1 | 0.0° | 60.0° |
| O8 | P5 | O6 | H2 | 0.0° | 179.9° |
| O8 | P5 | C1 | H3 | 81.8° | 63.4° |
| O8 | P5 | C1 | H4 | 158.1° | 176.6° |
| O12 | C4 | C3 | C2 | 78.3° | 7.1° |
| O12 | C4 | C3 | H6 | 161.9° | 127.1° |
| O12 | C4 | C3 | H7 | 41.5° | 112.9° |
| C4 | C3 | C2 | H6 | 119.8° | 120.0° |
| C4 | C3 | C2 | H7 | 119.8° | 120.0° |
| C4 | C3 | C2 | C1 | 143.6° | 66.2° |
| C4 | C3 | C2 | H5 | 25.9° | 53.7° |
| C4 | C3 | H6 | H7 | 120.5° | 120.0° |
| C3 | C2 | C1 | H5 | 117.7° | 120.0° |
| C3 | C2 | C1 | P5 | 133.9° | 126.0° |
| C3 | C2 | C1 | H3 | 106.2° | 5.9° |
| C3 | C2 | C1 | H4 | 14.0° | 114.0° |
| C2 | C3 | H6 | H7 | 120.5° | 120.0° |
| C3 | C2 | C13 | H12 | 63.9° | 54.9° |
| C3 | C2 | C13 | H13 | 177.1° | 65.1° |
| C2 | C1 | P5 | H3 | 120.0° | 120.0° |
| C2 | C1 | P5 | H4 | 120.0° | 120.0° |
| C2 | C1 | P5 | O6 | 157.7° | 63.4° |
| C2 | C1 | P5 | O7 | 82.6° | 176.6° |
| C2 | C1 | H3 | H4 | 120.1° | 120.0° |
| C1 | C2 | C3 | H6 | 96.5° | 53.7° |
| C1 | C2 | C3 | H7 | 23.8° | 173.7° |
| C1 | C2 | C13 | H12 | 171.8° | 175.0° |
| C1 | C2 | C13 | H13 | 52.8° | 55.0° |
| C1 | P5 | O6 | O7 | 119.8° | 120.0° |
| C1 | P5 | O7 | H1 | 120.6° | 180.0° |
| C1 | P5 | O6 | H2 | 119.7° | 60.0° |
| P5 | C1 | H3 | H4 | 120.0° | 120.0° |
| P5 | C1 | C2 | H5 | 16.2° | 6.0° |
| O6 | P5 | O7 | H1 | 120.3° | 60.1° |
| O6 | P5 | C1 | H3 | 37.7° | 176.5° |
| O6 | P5 | C1 | H4 | 82.3° | 56.5° |
| O7 | P5 | O6 | H2 | 120.5° | 60.0° |
| O7 | P5 | C1 | H3 | 157.4° | 56.6° |
| O7 | P5 | C1 | H4 | 37.3° | 63.4° |
| H3 | C1 | C2 | H5 | 136.2° | 114.0° |
| H4 | C1 | C2 | H5 | 103.7° | 126.0° |
| H5 | C2 | C3 | H6 | 145.7° | 173.7° |
| H5 | C2 | C3 | H7 | 94.0° | 66.3° |
| H5 | C2 | C13 | H12 | 54.0° | 65.0° |
| H5 | C2 | C13 | H13 | 65.0° | 175.0° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H12 | C13 | C14 | H14 | 178.3° | 180.0° |
| H12 | C13 | C14 | H15 | 61.9° | 60.0° |
| H13 | C13 | C14 | H14 | 59.3° | 60.0° |
| H13 | C13 | C14 | H15 | 179.1° | 180.0° |
| H14 | C14 | C15 | H16 | 72.9° | 180.0° |
| H14 | C14 | C15 | H17 | 46.7° | 60.0° |
| H15 | C14 | C15 | H16 | 167.3° | 60.0° |
| H15 | C14 | C15 | H17 | 73.1° | 180.0° |
| H18 | C18 | C20 | H19 | 0.4° | 0.1° |
| H20 | C19 | C17 | H21 | 0.5° | 0.3° |
| H22 | C22 | H23 | H24 | 120.0° | 119.9° |
