L58
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| O4 | C16 | sing | 1.43Å | 1.40Å | |
| C16 | C14 | sing | 1.53Å | 1.56Å | |
| O2 | C15 | doub | 1.21Å | 1.24Å | |
| O3 | N2 | sing | 1.42Å | 1.33Å | |
| C15 | N2 | sing | 1.35Å | 1.39Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C1 | sing | 1.35Å | 1.43Å | |
| C1 | O1 | doub | 1.22Å | 1.26Å | |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| C7 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.49Å | |
| C13 | C8 | doub | 1.39Å | 1.44Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | BR | sing | 1.89Å | 1.94Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | O4 | 111.6° | 109.5° |
| C17 | C16 | C14 | 113.7° | 109.5° |
| C17 | C16 | H2 | 108.9° | 109.4° |
| C16 | C17 | H15 | 109.5° | 109.4° |
| C16 | C17 | H14 | 109.5° | 109.4° |
| C16 | C17 | H16 | 109.5° | 109.5° |
| O4 | C16 | C14 | 103.3° | 109.5° |
| O4 | C16 | H2 | 110.7° | 109.5° |
| C16 | O4 | H17 | 109.5° | 114.0° |
| C16 | C14 | C15 | 114.2° | 109.5° |
| C16 | C14 | N1 | 109.1° | 109.5° |
| C16 | C14 | H1 | 108.1° | 109.5° |
| C14 | C16 | H2 | 108.6° | 109.4° |
| O2 | C15 | N2 | 120.3° | 120.0° |
| O2 | C15 | C14 | 126.2° | 120.0° |
| O3 | N2 | C15 | 113.7° | 120.0° |
| O3 | N2 | H12 | 123.2° | 120.0° |
| N2 | O3 | H13 | 109.5° | 114.0° |
| N2 | C15 | C14 | 113.4° | 120.0° |
| C15 | N2 | H12 | 123.1° | 120.0° |
| C15 | C14 | N1 | 107.2° | 109.5° |
| C15 | C14 | H1 | 108.5° | 109.5° |
| C14 | N1 | C1 | 121.6° | 120.0° |
| N1 | C14 | H1 | 109.5° | 109.4° |
| C14 | N1 | H3 | 119.2° | 120.0° |
| N1 | C1 | O1 | 121.3° | 120.0° |
| N1 | C1 | C2 | 117.3° | 120.0° |
| C1 | N1 | H3 | 119.2° | 119.9° |
| O1 | C1 | C2 | 121.3° | 120.0° |
| C1 | C2 | C7 | 121.6° | 120.1° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C7 | C6 | 120.8° | 120.0° |
| C7 | C2 | C3 | 118.8° | 119.9° |
| C2 | C7 | H7 | 119.6° | 120.0° |
| C7 | C6 | C5 | 122.0° | 120.0° |
| C6 | C7 | H7 | 119.6° | 120.0° |
| C7 | C6 | H6 | 119.1° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H4 | 120.0° | 120.0° |
| C6 | C5 | C4 | 116.1° | 120.1° |
| C6 | C5 | C8 | 121.2° | 120.0° |
| C5 | C6 | H6 | 119.0° | 120.0° |
| C3 | C4 | C5 | 122.3° | 120.0° |
| C3 | C4 | H5 | 118.8° | 120.0° |
| C4 | C3 | H4 | 120.0° | 120.0° |
| C4 | C5 | C8 | 122.6° | 120.0° |
| C5 | C4 | H5 | 118.9° | 120.0° |
| C5 | C8 | C13 | 120.6° | 120.2° |
| C5 | C8 | C9 | 123.0° | 120.1° |
| C8 | C13 | C12 | 122.3° | 119.9° |
| C13 | C8 | C9 | 116.3° | 119.8° |
| C8 | C13 | H11 | 118.8° | 120.1° |
| C13 | C12 | C11 | 118.0° | 120.1° |
| C12 | C13 | H11 | 118.8° | 120.0° |
| C13 | C12 | H10 | 121.0° | 120.0° |
| C8 | C9 | C10 | 120.6° | 119.9° |
| C8 | C9 | H8 | 119.7° | 120.0° |
| C12 | C11 | C10 | 123.7° | 120.2° |
| C12 | C11 | BR | 116.8° | 119.9° |
| C11 | C12 | H10 | 121.0° | 119.9° |
| C9 | C10 | C11 | 119.0° | 120.1° |
| C9 | C10 | H9 | 120.5° | 119.9° |
| C10 | C9 | H8 | 119.7° | 120.1° |
| C10 | C11 | BR | 119.3° | 119.9° |
| C11 | C10 | H9 | 120.5° | 119.9° |
| H15 | C17 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.4° | 109.5° |
| H14 | C17 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | O4 | C14 | 122.5° | 120.0° |
| C17 | C16 | O4 | H2 | 121.5° | 120.0° |
| C17 | C16 | C14 | H2 | 121.4° | 120.0° |
| C17 | C16 | C14 | C15 | 55.0° | 175.0° |
| C17 | C16 | C14 | N1 | 65.0° | 55.0° |
| C17 | C16 | C14 | H1 | 175.9° | 64.9° |
| C17 | C16 | O4 | H17 | 180.0° | 60.0° |
| C16 | C17 | H15 | H14 | 120.0° | 119.9° |
| C16 | C17 | H15 | H16 | 120.0° | 120.0° |
| C16 | C17 | H14 | H16 | 120.0° | 120.0° |
| O4 | C16 | C14 | H2 | 117.5° | 120.0° |
| O4 | C16 | C14 | C15 | 66.1° | 55.0° |
| O4 | C16 | C14 | N1 | 173.9° | 65.0° |
| O4 | C16 | C14 | H1 | 54.8° | 175.0° |
| O4 | C16 | C17 | H15 | 180.0° | 60.0° |
| O4 | C16 | C17 | H14 | 60.0° | 59.9° |
| O4 | C16 | C17 | H16 | 60.0° | 180.0° |
| C16 | C14 | C15 | O2 | 68.7° | 120.0° |
| C16 | C14 | C15 | N2 | 115.1° | 60.3° |
| C16 | C14 | C15 | N1 | 121.0° | 120.0° |
| C16 | C14 | C15 | H1 | 120.7° | 120.1° |
| C16 | C14 | N1 | H1 | 118.2° | 120.0° |
| C16 | C14 | N1 | C1 | 90.2° | 85.0° |
| C14 | C16 | O4 | H17 | 57.4° | 60.0° |
| C14 | C16 | C17 | H15 | 63.7° | 60.1° |
| C14 | C16 | C17 | H14 | 56.4° | 180.0° |
| C14 | C16 | C17 | H16 | 176.3° | 59.9° |
| C16 | C14 | N1 | H3 | 89.8° | 95.1° |
| O2 | C15 | N2 | O3 | 4.5° | 0.0° |
| O2 | C15 | N2 | C14 | 176.4° | 179.7° |
| O2 | C15 | C14 | N1 | 52.3° | 0.0° |
| O2 | C15 | N2 | H12 | 175.5° | 180.0° |
| O2 | C15 | C14 | H1 | 170.6° | 120.0° |
| O3 | N2 | C15 | H12 | 180.0° | 179.9° |
| O3 | N2 | C15 | C14 | 179.1° | 179.8° |
| N2 | C15 | C14 | N1 | 123.8° | 179.7° |
| C15 | N2 | O3 | H13 | 2.1° | 180.0° |
| N2 | C15 | C14 | H1 | 5.6° | 59.8° |
| C15 | C14 | N1 | H1 | 117.6° | 120.0° |
| C15 | C14 | N1 | C1 | 145.6° | 155.0° |
| C14 | C15 | N2 | H12 | 1.0° | 0.3° |
| C15 | C14 | C16 | H2 | 176.3° | 65.0° |
| C15 | C14 | N1 | H3 | 34.4° | 25.0° |
| C14 | N1 | C1 | H3 | 180.0° | 179.9° |
| C14 | N1 | C1 | O1 | 3.6° | 0.0° |
| C14 | N1 | C1 | C2 | 178.1° | 180.0° |
| N1 | C14 | C16 | H2 | 56.4° | 175.0° |
| N1 | C1 | O1 | C2 | 178.3° | 180.0° |
| N1 | C1 | C2 | C7 | 12.7° | 0.2° |
| N1 | C1 | C2 | C3 | 169.9° | 180.0° |
| C1 | N1 | C14 | H1 | 28.0° | 35.0° |
| O1 | C1 | C2 | C7 | 168.9° | 179.8° |
| O1 | C1 | C2 | C3 | 8.5° | 0.0° |
| O1 | C1 | N1 | H3 | 176.5° | 179.9° |
| C1 | C2 | C7 | C3 | 177.4° | 179.7° |
| C1 | C2 | C7 | C6 | 177.7° | 180.0° |
| C1 | C2 | C3 | C4 | 176.6° | 179.7° |
| C2 | C1 | N1 | H3 | 1.9° | 0.1° |
| C1 | C2 | C7 | H7 | 2.3° | 0.0° |
| C1 | C2 | C3 | H4 | 3.4° | 0.0° |
| C2 | C7 | C6 | H7 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 1.7° | 0.1° |
| C7 | C2 | C3 | C4 | 0.9° | 0.6° |
| C2 | C7 | C6 | H6 | 178.3° | 180.0° |
| C7 | C2 | C3 | H4 | 179.1° | 179.8° |
| C6 | C7 | C2 | C3 | 0.2° | 0.2° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 1.9° | 0.1° |
| C7 | C6 | C5 | C8 | 178.3° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.6° | 0.6° |
| C3 | C2 | C7 | H7 | 179.7° | 179.7° |
| C2 | C3 | C4 | H5 | 179.4° | 179.7° |
| C6 | C5 | C4 | C3 | 0.8° | 0.3° |
| C6 | C5 | C4 | C8 | 176.3° | 180.0° |
| C6 | C5 | C8 | C13 | 16.4° | 0.2° |
| C6 | C5 | C8 | C9 | 167.6° | 179.9° |
| C5 | C6 | C7 | H7 | 178.3° | 179.9° |
| C6 | C5 | C4 | H5 | 179.3° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C8 | 177.1° | 179.7° |
| C4 | C5 | C8 | C13 | 167.5° | 179.7° |
| C4 | C5 | C8 | C9 | 8.5° | 0.0° |
| C4 | C5 | C6 | H6 | 178.1° | 180.0° |
| C5 | C4 | C3 | H4 | 179.4° | 179.7° |
| C5 | C8 | C13 | C9 | 176.3° | 179.7° |
| C5 | C8 | C13 | C12 | 177.7° | 180.0° |
| C5 | C8 | C9 | C10 | 175.8° | 179.7° |
| C8 | C5 | C6 | H6 | 1.7° | 0.1° |
| C8 | C5 | C4 | H5 | 2.9° | 0.0° |
| C5 | C8 | C13 | H11 | 2.3° | 0.0° |
| C5 | C8 | C9 | H8 | 4.2° | 0.1° |
| C8 | C13 | C12 | H11 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 3.3° | 0.0° |
| C13 | C8 | C9 | C10 | 0.3° | 0.6° |
| C8 | C13 | C12 | H10 | 176.7° | 180.0° |
| C13 | C8 | C9 | H8 | 179.7° | 179.8° |
| C12 | C13 | C8 | C9 | 1.5° | 0.3° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 3.5° | 0.0° |
| C13 | C12 | C11 | BR | 171.5° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.6° |
| C8 | C9 | C10 | C11 | 0.2° | 0.6° |
| C9 | C8 | C13 | H11 | 178.5° | 179.7° |
| C8 | C9 | C10 | H9 | 179.8° | 179.7° |
| C12 | C11 | C10 | C9 | 1.8° | 0.3° |
| C12 | C11 | C10 | BR | 174.9° | 180.0° |
| C11 | C12 | C13 | H11 | 176.7° | 180.0° |
| C12 | C11 | C10 | H9 | 178.2° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.7° |
| C9 | C10 | C11 | BR | 173.1° | 179.7° |
| C10 | C11 | C12 | H10 | 176.5° | 180.0° |
| C11 | C10 | C9 | H8 | 179.8° | 179.8° |
| BR | C11 | C12 | H10 | 8.5° | 0.0° |
| BR | C11 | C10 | H9 | 6.9° | 0.0° |
| H12 | N2 | O3 | H13 | 177.9° | 0.1° |
| H1 | C14 | C16 | H2 | 62.7° | 55.0° |
| H1 | C14 | N1 | H3 | 152.0° | 144.9° |
| H2 | C16 | O4 | H17 | 58.6° | 180.0° |
| H2 | C16 | C17 | H15 | 57.5° | 180.0° |
| H2 | C16 | C17 | H14 | 177.5° | 60.1° |
| H2 | C16 | C17 | H16 | 62.5° | 60.0° |
| H15 | C17 | H14 | H16 | 120.0° | 120.1° |
| H7 | C7 | C6 | H6 | 1.7° | 0.1° |
| H5 | C4 | C3 | H4 | 0.6° | 0.0° |
| H11 | C13 | C12 | H10 | 3.3° | 0.1° |
| H9 | C10 | C9 | H8 | 0.2° | 0.0° |
