L93
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C13 | doub | 1.22Å | 1.23Å | |
| C13 | N1 | sing | 1.34Å | 1.37Å | |
| C13 | C12 | sing | 1.46Å | 1.42Å | |
| N1 | C14 | sing | 1.38Å | 1.39Å | |
| C12 | C11 | doub | 1.37Å | 1.36Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C19 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.48Å | 1.48Å | |
| C19 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | O2 | doub | 1.21Å | 1.23Å | |
| C10 | N | sing | 1.35Å | 1.33Å | |
| C16 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| N | C9 | sing | 1.47Å | 1.46Å | |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | F | sing | 1.35Å | 1.36Å | |
| O1 | C6 | sing | 1.36Å | 1.38Å | |
| O1 | C7 | sing | 1.43Å | 1.46Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C7 | sing | 1.53Å | 1.56Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C13 | N1 | 120.2° | 119.6° |
| O3 | C13 | C12 | 123.6° | 119.5° |
| N1 | C13 | C12 | 115.9° | 121.0° |
| C13 | N1 | C14 | 124.4° | 121.4° |
| C13 | N1 | H1 | 117.8° | 119.3° |
| C13 | C12 | C11 | 122.9° | 119.4° |
| C13 | C12 | H15 | 118.6° | 120.3° |
| N1 | C14 | C15 | 120.8° | 120.4° |
| N1 | C14 | C19 | 119.3° | 120.2° |
| C14 | N1 | H1 | 117.8° | 119.2° |
| C12 | C11 | C19 | 119.7° | 118.5° |
| C12 | C11 | C10 | 119.5° | 120.7° |
| C11 | C12 | H15 | 118.5° | 120.3° |
| C15 | C14 | C19 | 119.9° | 119.5° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C14 | C15 | H8 | 119.9° | 120.0° |
| C14 | C19 | C11 | 117.6° | 119.5° |
| C14 | C19 | C18 | 119.5° | 119.9° |
| C15 | C16 | C17 | 118.4° | 120.5° |
| C16 | C15 | H8 | 119.9° | 119.9° |
| C15 | C16 | H12 | 120.8° | 119.8° |
| C19 | C11 | C10 | 120.7° | 120.7° |
| C11 | C19 | C18 | 122.9° | 120.6° |
| C11 | C10 | O2 | 121.2° | 120.0° |
| C11 | C10 | N | 116.2° | 120.0° |
| C19 | C18 | C17 | 118.3° | 119.6° |
| C19 | C18 | H10 | 120.9° | 120.2° |
| O2 | C10 | N | 122.5° | 120.1° |
| C10 | N | C9 | 122.1° | 120.0° |
| C10 | N | H9 | 119.0° | 120.1° |
| C16 | C17 | C18 | 123.6° | 120.4° |
| C16 | C17 | F | 118.5° | 119.8° |
| C17 | C16 | H12 | 120.8° | 119.7° |
| N | C9 | C7 | 110.7° | 109.4° |
| C9 | N | H9 | 118.9° | 120.0° |
| N | C9 | H13 | 109.2° | 109.5° |
| N | C9 | H14 | 109.2° | 109.5° |
| C18 | C17 | F | 117.9° | 119.8° |
| C17 | C18 | H10 | 120.8° | 120.2° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.2° |
| C5 | C4 | H2 | 119.7° | 119.9° |
| C4 | C5 | H3 | 120.1° | 120.0° |
| C5 | C6 | O1 | 122.3° | 120.1° |
| C5 | C6 | C1 | 119.7° | 119.9° |
| C6 | C5 | H3 | 120.1° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.1° |
| C3 | C4 | H2 | 119.7° | 119.9° |
| C4 | C3 | H19 | 119.7° | 119.9° |
| C6 | O1 | C7 | 120.6° | 117.0° |
| O1 | C6 | C1 | 117.4° | 120.0° |
| O1 | C7 | C9 | 106.4° | 109.5° |
| O1 | C7 | C8 | 112.2° | 109.4° |
| O1 | C7 | H4 | 110.7° | 109.5° |
| C6 | C1 | C2 | 119.7° | 119.9° |
| C6 | C1 | O | 115.5° | 120.1° |
| C9 | C7 | C8 | 108.2° | 109.4° |
| C9 | C7 | H4 | 109.3° | 109.5° |
| C7 | C9 | H13 | 109.2° | 109.5° |
| C7 | C9 | H14 | 109.1° | 109.5° |
| C3 | C2 | C1 | 119.7° | 120.0° |
| C3 | C2 | H11 | 120.2° | 120.0° |
| C2 | C3 | H19 | 119.7° | 119.9° |
| C2 | C1 | O | 124.6° | 120.1° |
| C1 | C2 | H11 | 120.1° | 120.0° |
| C1 | O | C | 118.0° | 117.0° |
| C8 | C7 | H4 | 110.0° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.4° |
| C7 | C8 | H6 | 109.5° | 109.4° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| O | C | H16 | 109.5° | 109.5° |
| O | C | H17 | 109.5° | 109.5° |
| O | C | H18 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.4° |
| H16 | C | H17 | 109.4° | 109.5° |
| H16 | C | H18 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C13 | N1 | C12 | 174.1° | 180.0° |
| O3 | C13 | N1 | C14 | 170.4° | 180.0° |
| O3 | C13 | C12 | C11 | 170.4° | 180.0° |
| O3 | C13 | N1 | H1 | 9.6° | 0.4° |
| O3 | C13 | C12 | H15 | 9.6° | 0.0° |
| C13 | N1 | C14 | H1 | 180.0° | 179.6° |
| N1 | C13 | C12 | C11 | 3.5° | 0.0° |
| C13 | N1 | C14 | C15 | 179.8° | 179.7° |
| C13 | N1 | C14 | C19 | 0.2° | 0.3° |
| N1 | C13 | C12 | H15 | 176.5° | 180.0° |
| C12 | C13 | N1 | C14 | 3.7° | 0.0° |
| C13 | C12 | C11 | H15 | 180.0° | 180.0° |
| C13 | C12 | C11 | C19 | 0.3° | 0.3° |
| C13 | C12 | C11 | C10 | 175.6° | 179.7° |
| C12 | C13 | N1 | H1 | 176.3° | 179.7° |
| N1 | C14 | C15 | C19 | 180.0° | 180.0° |
| N1 | C14 | C15 | C16 | 179.5° | 179.9° |
| N1 | C14 | C19 | C11 | 3.7° | 0.5° |
| N1 | C14 | C19 | C18 | 177.0° | 179.4° |
| N1 | C14 | C15 | H8 | 0.5° | 0.0° |
| C12 | C11 | C19 | C14 | 3.9° | 0.5° |
| C12 | C11 | C19 | C10 | 175.9° | 179.5° |
| C12 | C11 | C19 | C18 | 176.8° | 179.4° |
| C12 | C11 | C10 | O2 | 103.7° | 173.8° |
| C12 | C11 | C10 | N | 79.0° | 6.2° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C15 | C14 | C19 | C11 | 176.3° | 179.5° |
| C15 | C14 | C19 | C18 | 3.0° | 0.6° |
| C14 | C15 | C16 | C17 | 1.1° | 0.0° |
| C15 | C14 | N1 | H1 | 0.1° | 0.0° |
| C14 | C15 | C16 | H12 | 178.9° | 180.0° |
| C19 | C14 | C15 | C16 | 0.5° | 0.1° |
| C14 | C19 | C11 | C18 | 179.3° | 179.9° |
| C14 | C19 | C11 | C10 | 171.9° | 180.0° |
| C14 | C19 | C18 | C17 | 3.8° | 1.1° |
| C19 | C14 | N1 | H1 | 179.9° | 179.9° |
| C19 | C14 | C15 | H8 | 179.5° | 180.0° |
| C14 | C19 | C18 | H10 | 176.2° | 178.8° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.6° |
| C15 | C16 | C17 | F | 176.8° | 179.5° |
| C19 | C11 | C10 | O2 | 72.1° | 6.7° |
| C19 | C11 | C10 | N | 105.1° | 173.2° |
| C11 | C19 | C18 | C17 | 175.4° | 178.9° |
| C11 | C19 | C18 | H10 | 4.6° | 1.1° |
| C19 | C11 | C12 | H15 | 179.7° | 179.8° |
| C10 | C11 | C19 | C18 | 7.3° | 0.1° |
| C11 | C10 | O2 | N | 177.1° | 179.9° |
| C11 | C10 | N | C9 | 169.8° | 175.6° |
| C11 | C10 | N | H9 | 10.2° | 4.5° |
| C10 | C11 | C12 | H15 | 4.4° | 0.3° |
| C19 | C18 | C17 | C16 | 2.3° | 1.1° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | F | 174.4° | 180.0° |
| O2 | C10 | N | C9 | 7.4° | 4.3° |
| O2 | C10 | N | H9 | 172.6° | 175.6° |
| C10 | N | C9 | H9 | 180.0° | 179.9° |
| C10 | N | C9 | C7 | 173.2° | 180.0° |
| C10 | N | C9 | H13 | 53.0° | 60.0° |
| C10 | N | C9 | H14 | 66.7° | 59.9° |
| C16 | C17 | C18 | F | 176.7° | 178.9° |
| C17 | C16 | C15 | H8 | 179.0° | 179.9° |
| C16 | C17 | C18 | H10 | 177.7° | 178.9° |
| N | C9 | C7 | O1 | 23.7° | 60.0° |
| N | C9 | C7 | H13 | 120.2° | 120.0° |
| N | C9 | C7 | H14 | 120.2° | 120.0° |
| N | C9 | C7 | C8 | 144.5° | 180.0° |
| N | C9 | C7 | H4 | 95.8° | 60.0° |
| N | C9 | H13 | H14 | 119.5° | 120.0° |
| C18 | C17 | C16 | H12 | 179.9° | 179.5° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C4 | C5 | C6 | O1 | 168.8° | 180.0° |
| C4 | C5 | C6 | C1 | 1.9° | 0.1° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C5 | C4 | C3 | H19 | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 2.1° | 0.1° |
| C5 | C6 | O1 | C1 | 170.9° | 179.9° |
| C5 | C6 | O1 | C7 | 92.3° | 1.5° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C5 | C6 | C1 | O | 174.9° | 180.0° |
| C6 | C5 | C4 | H2 | 177.9° | 179.7° |
| C4 | C3 | C2 | H19 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 1.9° | 0.0° |
| C3 | C4 | C5 | H3 | 177.9° | 179.9° |
| C4 | C3 | C2 | H11 | 178.1° | 180.0° |
| F | C17 | C18 | H10 | 5.6° | 0.0° |
| F | C17 | C16 | H12 | 3.2° | 0.6° |
| C6 | O1 | C7 | C9 | 165.9° | 156.7° |
| O1 | C6 | C1 | C2 | 171.4° | 180.0° |
| O1 | C6 | C1 | O | 3.7° | 0.1° |
| C6 | O1 | C7 | C8 | 47.8° | 83.3° |
| O1 | C6 | C5 | H3 | 11.2° | 0.1° |
| C6 | O1 | C7 | H4 | 75.5° | 36.7° |
| C7 | O1 | C6 | C1 | 96.8° | 178.4° |
| O1 | C7 | C9 | C8 | 120.7° | 120.0° |
| O1 | C7 | C9 | H4 | 119.5° | 120.1° |
| O1 | C7 | C8 | H4 | 123.7° | 120.0° |
| O1 | C7 | C8 | H5 | 180.0° | 60.0° |
| O1 | C7 | C8 | H6 | 60.0° | 180.0° |
| O1 | C7 | C8 | H7 | 60.0° | 60.0° |
| O1 | C7 | C9 | H13 | 143.9° | 59.9° |
| O1 | C7 | C9 | H14 | 96.5° | 179.9° |
| C6 | C1 | C2 | C3 | 2.1° | 0.0° |
| C6 | C1 | C2 | O | 174.6° | 180.0° |
| C6 | C1 | O | C | 169.3° | 179.9° |
| C1 | C6 | C5 | H3 | 178.1° | 179.9° |
| C6 | C1 | C2 | H11 | 177.9° | 180.0° |
| C9 | C7 | C8 | H4 | 119.3° | 120.0° |
| C9 | C7 | C8 | H5 | 63.0° | 180.0° |
| C9 | C7 | C8 | H6 | 57.1° | 60.0° |
| C9 | C7 | C8 | H7 | 177.0° | 60.0° |
| C7 | C9 | N | H9 | 6.9° | 0.0° |
| C7 | C9 | H13 | H14 | 119.4° | 120.0° |
| C3 | C2 | C1 | H11 | 180.0° | 179.9° |
| C3 | C2 | C1 | O | 172.5° | 180.0° |
| C2 | C3 | C4 | H2 | 179.8° | 179.7° |
| C2 | C1 | O | C | 5.5° | 0.0° |
| C1 | C2 | C3 | H19 | 178.0° | 179.7° |
| O | C1 | C2 | H11 | 7.5° | 0.0° |
| C1 | O | C | H16 | 180.0° | 180.0° |
| C1 | O | C | H17 | 60.0° | 60.0° |
| C1 | O | C | H18 | 60.0° | 60.0° |
| C7 | C8 | H5 | H6 | 120.0° | 119.9° |
| C7 | C8 | H5 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C8 | C7 | C9 | H13 | 95.3° | 60.0° |
| C8 | C7 | C9 | H14 | 24.3° | 60.0° |
| O | C | H16 | H17 | 120.0° | 120.1° |
| O | C | H16 | H18 | 120.0° | 119.9° |
| O | C | H17 | H18 | 120.0° | 120.0° |
| H2 | C4 | C5 | H3 | 2.1° | 0.3° |
| H2 | C4 | C3 | H19 | 0.2° | 0.1° |
| H4 | C7 | C8 | H5 | 56.3° | 60.0° |
| H4 | C7 | C8 | H6 | 176.3° | 60.0° |
| H4 | C7 | C8 | H7 | 63.7° | 180.0° |
| H4 | C7 | C9 | H13 | 24.4° | 180.0° |
| H4 | C7 | C9 | H14 | 144.0° | 60.0° |
| H5 | C8 | H6 | H7 | 120.0° | 120.1° |
| H8 | C15 | C16 | H12 | 1.0° | 0.1° |
| H9 | N | C9 | H13 | 127.0° | 120.0° |
| H9 | N | C9 | H14 | 113.3° | 120.0° |
| H11 | C2 | C3 | H19 | 2.0° | 0.3° |
| H16 | C | H17 | H18 | 120.0° | 119.9° |
