L63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C16 | sing | 1.43Å | 1.42Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C14 | sing | 1.53Å | 1.56Å | |
| O2 | C15 | doub | 1.21Å | 1.23Å | |
| C15 | N2 | sing | 1.35Å | 1.40Å | |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| O3 | N2 | sing | 1.42Å | 1.34Å | |
| C14 | N1 | sing | 1.46Å | 1.43Å | |
| N1 | C1 | sing | 1.35Å | 1.39Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.50Å | |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | 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 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | 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) |
| O4 | C16 | C17 | 111.8° | 109.5° |
| O4 | C16 | C14 | 104.5° | 109.5° |
| O4 | C16 | H2 | 110.5° | 109.5° |
| C16 | O4 | H18 | 109.5° | 114.0° |
| C17 | C16 | C14 | 112.4° | 109.5° |
| C17 | C16 | H2 | 109.0° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H16 | 109.5° | 109.5° |
| C16 | C17 | H15 | 109.4° | 109.5° |
| C16 | C14 | C15 | 111.1° | 109.5° |
| C16 | C14 | N1 | 112.9° | 109.5° |
| C16 | C14 | H1 | 107.1° | 109.4° |
| C14 | C16 | H2 | 108.6° | 109.4° |
| O2 | C15 | N2 | 120.5° | 120.0° |
| O2 | C15 | C14 | 124.0° | 120.0° |
| N2 | C15 | C14 | 115.5° | 120.0° |
| C15 | N2 | O3 | 111.0° | 120.0° |
| C15 | N2 | H13 | 124.5° | 120.0° |
| C15 | C14 | N1 | 109.3° | 109.5° |
| C15 | C14 | H1 | 107.7° | 109.5° |
| O3 | N2 | H13 | 124.5° | 120.0° |
| N2 | O3 | H14 | 109.5° | 114.0° |
| C14 | N1 | C1 | 120.8° | 120.0° |
| N1 | C14 | H1 | 108.6° | 109.4° |
| C14 | N1 | H3 | 119.6° | 120.0° |
| N1 | C1 | O1 | 120.1° | 120.0° |
| N1 | C1 | C2 | 116.6° | 120.0° |
| C1 | N1 | H3 | 119.6° | 120.0° |
| O1 | C1 | C2 | 123.3° | 120.0° |
| C1 | C2 | C3 | 123.7° | 120.0° |
| C1 | C2 | C7 | 117.7° | 120.0° |
| C2 | C3 | C4 | 121.8° | 120.0° |
| C3 | C2 | C7 | 118.6° | 119.9° |
| C2 | C3 | H4 | 119.1° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H5 | 119.7° | 120.0° |
| C4 | C3 | H4 | 119.1° | 120.0° |
| C2 | C7 | C6 | 119.7° | 120.0° |
| C2 | C7 | H7 | 120.2° | 120.0° |
| C4 | C5 | C6 | 116.6° | 120.0° |
| C4 | C5 | C8 | 121.2° | 120.0° |
| C5 | C4 | H5 | 119.6° | 119.9° |
| C7 | C6 | C5 | 122.6° | 120.0° |
| C6 | C7 | H7 | 120.2° | 120.0° |
| C7 | C6 | H6 | 118.7° | 120.0° |
| C6 | C5 | C8 | 121.9° | 120.0° |
| C5 | C6 | H6 | 118.7° | 120.0° |
| C5 | C8 | C9 | 123.0° | 120.1° |
| C5 | C8 | C13 | 119.6° | 120.2° |
| C8 | C9 | C10 | 120.9° | 119.8° |
| C9 | C8 | C13 | 117.0° | 119.7° |
| C8 | C9 | H8 | 119.5° | 120.1° |
| C9 | C10 | C11 | 120.2° | 120.1° |
| C9 | C10 | H9 | 119.9° | 119.9° |
| C10 | C9 | H8 | 119.5° | 120.1° |
| C8 | C13 | C12 | 121.2° | 119.9° |
| C8 | C13 | H12 | 119.4° | 120.1° |
| C10 | C11 | C12 | 120.1° | 120.3° |
| C10 | C11 | H10 | 120.0° | 119.9° |
| C11 | C10 | H9 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.6° | 120.0° |
| C12 | C13 | H12 | 119.4° | 120.0° |
| C13 | C12 | H11 | 119.7° | 120.0° |
| C11 | C12 | H11 | 119.7° | 120.0° |
| C12 | C11 | H10 | 120.0° | 119.8° |
| H17 | C17 | H16 | 109.5° | 109.5° |
| H17 | C17 | H15 | 109.4° | 109.5° |
| H16 | C17 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C16 | C17 | C14 | 117.1° | 120.1° |
| O4 | C16 | C17 | H2 | 122.4° | 120.0° |
| O4 | C16 | C14 | H2 | 118.0° | 120.0° |
| O4 | C16 | C14 | C15 | 53.3° | 175.4° |
| O4 | C16 | C14 | N1 | 176.5° | 55.3° |
| O4 | C16 | C14 | H1 | 64.0° | 64.6° |
| O4 | C16 | C17 | H17 | 180.0° | 66.0° |
| O4 | C16 | C17 | H16 | 60.0° | 54.0° |
| O4 | C16 | C17 | H15 | 60.0° | 174.0° |
| C17 | C16 | C14 | H2 | 120.6° | 120.0° |
| C17 | C16 | C14 | C15 | 68.1° | 64.6° |
| C17 | C16 | C14 | N1 | 55.1° | 175.4° |
| C17 | C16 | C14 | H1 | 174.6° | 55.4° |
| C17 | C16 | O4 | H18 | 180.0° | 180.0° |
| C16 | C17 | H17 | H16 | 120.0° | 120.0° |
| C16 | C17 | H17 | H15 | 120.0° | 120.0° |
| C16 | C17 | H16 | H15 | 120.0° | 120.0° |
| C16 | C14 | C15 | O2 | 70.2° | 92.6° |
| C16 | C14 | C15 | N2 | 110.7° | 87.8° |
| C16 | C14 | C15 | N1 | 125.3° | 120.0° |
| C16 | C14 | C15 | H1 | 116.9° | 120.0° |
| C16 | C14 | N1 | H1 | 118.6° | 119.9° |
| C16 | C14 | N1 | C1 | 89.4° | 84.9° |
| C14 | C16 | O4 | H18 | 58.2° | 60.0° |
| C14 | C16 | C17 | H17 | 62.9° | 54.0° |
| C14 | C16 | C17 | H16 | 57.1° | 174.1° |
| C14 | C16 | C17 | H15 | 177.1° | 65.9° |
| C16 | C14 | N1 | H3 | 90.7° | 95.1° |
| O2 | C15 | N2 | C14 | 179.1° | 179.6° |
| O2 | C15 | N2 | O3 | 5.7° | 4.7° |
| O2 | C15 | C14 | N1 | 55.1° | 27.4° |
| O2 | C15 | N2 | H13 | 174.3° | 175.4° |
| O2 | C15 | C14 | H1 | 172.9° | 147.4° |
| C15 | N2 | O3 | H13 | 180.0° | 179.9° |
| N2 | C15 | C14 | N1 | 124.0° | 152.2° |
| C15 | N2 | O3 | H14 | 2.7° | 180.0° |
| N2 | C15 | C14 | H1 | 6.2° | 32.2° |
| C14 | C15 | N2 | O3 | 173.4° | 175.7° |
| C15 | C14 | N1 | H1 | 117.2° | 120.0° |
| C15 | C14 | N1 | C1 | 146.5° | 155.0° |
| C14 | C15 | N2 | H13 | 6.6° | 4.3° |
| C15 | C14 | C16 | H2 | 171.2° | 55.4° |
| C15 | C14 | N1 | H3 | 33.5° | 25.0° |
| C14 | N1 | C1 | H3 | 180.0° | 180.0° |
| C14 | N1 | C1 | O1 | 1.8° | 0.0° |
| C14 | N1 | C1 | C2 | 179.2° | 180.0° |
| N1 | C14 | C16 | H2 | 65.5° | 64.7° |
| N1 | C1 | O1 | C2 | 178.9° | 180.0° |
| N1 | C1 | C2 | C3 | 9.1° | 0.3° |
| N1 | C1 | C2 | C7 | 171.4° | 180.0° |
| C1 | N1 | C14 | H1 | 29.3° | 35.0° |
| O1 | C1 | C2 | C3 | 169.8° | 179.7° |
| O1 | C1 | C2 | C7 | 9.6° | 0.0° |
| O1 | C1 | N1 | H3 | 178.2° | 180.0° |
| C1 | C2 | C3 | C7 | 179.4° | 179.7° |
| C1 | C2 | C3 | C4 | 179.2° | 179.7° |
| C1 | C2 | C7 | C6 | 178.6° | 180.0° |
| C2 | C1 | N1 | H3 | 0.8° | 0.0° |
| C1 | C2 | C7 | H7 | 1.5° | 0.0° |
| C1 | C2 | C3 | H4 | 0.8° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C3 | C2 | C7 | C6 | 0.9° | 0.3° |
| C3 | C2 | C7 | H7 | 179.1° | 179.7° |
| C2 | C3 | C4 | H5 | 179.8° | 179.7° |
| C4 | C3 | C2 | C7 | 0.2° | 0.6° |
| C3 | C4 | C5 | H5 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C3 | C4 | C5 | C8 | 173.6° | 179.7° |
| C2 | C7 | C6 | H7 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 1.2° | 0.0° |
| C2 | C7 | C6 | H6 | 178.8° | 180.0° |
| C7 | C2 | C3 | H4 | 179.8° | 179.7° |
| C4 | C5 | C6 | C7 | 0.8° | 0.1° |
| C4 | C5 | C6 | C8 | 173.5° | 179.9° |
| C4 | C5 | C8 | C9 | 14.4° | 179.7° |
| C4 | C5 | C8 | C13 | 157.5° | 0.0° |
| C4 | C5 | C6 | H6 | 179.3° | 179.9° |
| C5 | C4 | C3 | H4 | 179.8° | 179.6° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C8 | 174.3° | 180.0° |
| C6 | C5 | C8 | C9 | 158.8° | 0.3° |
| C6 | C5 | C8 | C13 | 29.3° | 180.0° |
| C5 | C6 | C7 | H7 | 178.8° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C8 | C9 | C13 | 172.1° | 179.7° |
| C5 | C8 | C9 | C10 | 170.8° | 179.7° |
| C5 | C8 | C13 | C12 | 171.0° | 180.0° |
| C8 | C5 | C6 | H6 | 5.7° | 0.0° |
| C8 | C5 | C4 | H5 | 6.4° | 0.0° |
| C5 | C8 | C13 | H12 | 9.0° | 0.0° |
| C5 | C8 | C9 | H8 | 9.1° | 0.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.1° | 0.6° |
| C9 | C8 | C13 | C12 | 1.4° | 0.3° |
| C9 | C8 | C13 | H12 | 178.6° | 179.7° |
| C8 | C9 | C10 | H9 | 179.9° | 179.6° |
| C10 | C9 | C8 | C13 | 1.2° | 0.6° |
| C9 | C10 | C11 | H9 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 1.0° | 0.2° |
| C9 | C10 | C11 | H10 | 179.0° | 179.7° |
| C8 | C13 | C12 | H12 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.3° | 0.1° |
| C8 | C13 | C12 | H11 | 179.6° | 180.0° |
| C13 | C8 | C9 | H8 | 178.8° | 179.7° |
| C10 | C11 | C12 | C13 | 0.9° | 0.1° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 179.1° | 180.0° |
| C11 | C10 | C9 | H8 | 179.9° | 179.8° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C13 | C12 | C11 | H10 | 179.1° | 180.0° |
| C11 | C12 | C13 | H12 | 179.7° | 180.0° |
| C12 | C11 | C10 | H9 | 179.0° | 180.0° |
| H13 | N2 | O3 | H14 | 177.3° | 0.0° |
| H1 | C14 | C16 | H2 | 54.0° | 175.4° |
| H1 | C14 | N1 | H3 | 150.7° | 145.0° |
| H2 | C16 | O4 | H18 | 58.5° | 60.0° |
| H2 | C16 | C17 | H17 | 57.5° | 174.0° |
| H2 | C16 | C17 | H16 | 177.6° | 66.0° |
| H2 | C16 | C17 | H15 | 62.4° | 54.0° |
| H17 | C17 | H16 | H15 | 120.0° | 120.0° |
| H7 | C7 | C6 | H6 | 1.2° | 0.0° |
| H5 | C4 | C3 | H4 | 0.2° | 0.0° |
| H12 | C13 | C12 | H11 | 0.4° | 0.0° |
| H11 | C12 | C11 | H10 | 0.8° | 0.0° |
| H10 | C11 | C10 | H9 | 1.0° | 0.1° |
| H9 | C10 | C9 | H8 | 0.1° | 0.1° |
