39X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| O2 | C21 | doub | 1.21Å | 1.26Å | |
| C4 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C11 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | O3 | sing | 1.34Å | 1.25Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| N3 | C13 | doub | 1.30Å | 1.32Å | Aromatic |
| N3 | C15 | sing | 1.36Å | 1.40Å | Aromatic |
| C12 | C20 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| N1 | C20 | sing | 1.46Å | 1.46Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| C2 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| C19 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| N2 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | F1 | sing | 1.35Å | 1.36Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.6° | 120.9° |
| C9 | C8 | C4 | 120.7° | 119.7° |
| C8 | C9 | H6 | 119.7° | 119.5° |
| C9 | C8 | H5 | 119.7° | 120.2° |
| C9 | C10 | C11 | 120.7° | 121.0° |
| C9 | C10 | H7 | 119.7° | 119.5° |
| C10 | C9 | H6 | 119.7° | 119.5° |
| C8 | C4 | C3 | 122.5° | 121.1° |
| C8 | C4 | C5 | 118.6° | 119.3° |
| C4 | C8 | H5 | 119.7° | 120.1° |
| C10 | C11 | C5 | 120.7° | 119.7° |
| C10 | C11 | H8 | 119.7° | 120.1° |
| C11 | C10 | H7 | 119.7° | 119.5° |
| O2 | C21 | O3 | 126.1° | 120.0° |
| O2 | C21 | C20 | 117.1° | 120.0° |
| C3 | C4 | C5 | 118.8° | 119.5° |
| C4 | C3 | C2 | 121.2° | 119.4° |
| C4 | C3 | H2 | 119.4° | 120.3° |
| C4 | C5 | C11 | 118.7° | 119.3° |
| C4 | C5 | C6 | 118.5° | 119.6° |
| C11 | C5 | C6 | 122.7° | 121.1° |
| C5 | C11 | H8 | 119.7° | 120.2° |
| C3 | C2 | C1 | 123.2° | 119.7° |
| C3 | C2 | C7 | 119.2° | 120.5° |
| C2 | C3 | H2 | 119.4° | 120.3° |
| O3 | C21 | C20 | 116.8° | 120.0° |
| C21 | O3 | H16 | 109.5° | 117.0° |
| C21 | C20 | C12 | 107.7° | 109.5° |
| C21 | C20 | N1 | 111.2° | 109.4° |
| C21 | C20 | H15 | 108.3° | 109.4° |
| C5 | C6 | C7 | 121.1° | 120.1° |
| C5 | C6 | H3 | 119.5° | 119.9° |
| C13 | N3 | C15 | 105.0° | 109.6° |
| N3 | C13 | C12 | 124.9° | 124.9° |
| N3 | C13 | N2 | 112.8° | 110.1° |
| N3 | C15 | C19 | 130.9° | 133.5° |
| N3 | C15 | C14 | 109.3° | 107.0° |
| C20 | C12 | C13 | 115.5° | 109.5° |
| C12 | C20 | N1 | 111.8° | 109.5° |
| C12 | C20 | H15 | 108.4° | 109.5° |
| C20 | C12 | H9 | 107.9° | 109.5° |
| C20 | C12 | H10 | 107.9° | 109.4° |
| C12 | C13 | N2 | 122.3° | 124.9° |
| C13 | C12 | H9 | 107.9° | 109.5° |
| C13 | C12 | H10 | 108.0° | 109.5° |
| C20 | N1 | C1 | 121.3° | 120.0° |
| N1 | C20 | H15 | 109.3° | 109.5° |
| C20 | N1 | H1 | 119.3° | 119.9° |
| N1 | C1 | C2 | 117.2° | 120.0° |
| N1 | C1 | O1 | 121.7° | 120.0° |
| C1 | N1 | H1 | 119.4° | 120.0° |
| C1 | C2 | C7 | 117.5° | 119.7° |
| C2 | C1 | O1 | 121.0° | 120.0° |
| C2 | C7 | C6 | 121.0° | 120.8° |
| C2 | C7 | H4 | 119.5° | 119.6° |
| C13 | N2 | C14 | 107.4° | 107.3° |
| C13 | N2 | H11 | 126.3° | 126.4° |
| C15 | C19 | C18 | 119.4° | 119.9° |
| C19 | C15 | C14 | 119.8° | 119.5° |
| C15 | C19 | H14 | 120.3° | 120.1° |
| C19 | C18 | C17 | 118.6° | 120.6° |
| C18 | C19 | H14 | 120.3° | 120.0° |
| C19 | C18 | H13 | 120.7° | 119.6° |
| C15 | C14 | N2 | 105.4° | 106.0° |
| C15 | C14 | C16 | 121.6° | 119.9° |
| C6 | C7 | H4 | 119.5° | 119.6° |
| C7 | C6 | H3 | 119.4° | 120.0° |
| N2 | C14 | C16 | 133.0° | 134.1° |
| C14 | N2 | H11 | 126.3° | 126.4° |
| C18 | C17 | C16 | 123.8° | 120.5° |
| C18 | C17 | F1 | 118.5° | 119.7° |
| C17 | C18 | H13 | 120.7° | 119.8° |
| C14 | C16 | C17 | 116.7° | 119.7° |
| C14 | C16 | H12 | 121.6° | 120.2° |
| C16 | C17 | F1 | 117.7° | 119.8° |
| C17 | C16 | H12 | 121.6° | 120.1° |
| H9 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H6 | 180.0° | 179.9° |
| C9 | C8 | C4 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C4 | C3 | 177.1° | 179.7° |
| C9 | C8 | C4 | C5 | 0.7° | 0.0° |
| C8 | C9 | C10 | H7 | 179.8° | 180.0° |
| C10 | C9 | C8 | C4 | 0.3° | 0.0° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | C5 | 0.3° | 0.0° |
| C9 | C10 | C11 | H8 | 179.7° | 180.0° |
| C10 | C9 | C8 | H5 | 179.7° | 180.0° |
| C8 | C4 | C3 | C5 | 177.8° | 179.6° |
| C8 | C4 | C5 | C11 | 0.6° | 0.1° |
| C8 | C4 | C3 | C2 | 176.7° | 179.8° |
| C8 | C4 | C5 | C6 | 178.5° | 180.0° |
| C4 | C8 | C9 | H6 | 179.7° | 180.0° |
| C8 | C4 | C3 | H2 | 3.3° | 0.1° |
| C10 | C11 | C5 | C4 | 0.1° | 0.0° |
| C10 | C11 | C5 | H8 | 180.0° | 180.0° |
| C10 | C11 | C5 | C6 | 177.9° | 180.0° |
| C11 | C10 | C9 | H6 | 179.8° | 180.0° |
| O2 | C21 | O3 | C20 | 178.5° | 180.0° |
| O2 | C21 | C20 | C12 | 98.5° | 120.1° |
| O2 | C21 | C20 | N1 | 24.4° | 0.0° |
| O2 | C21 | O3 | H16 | 0.0° | 0.1° |
| O2 | C21 | C20 | H15 | 144.5° | 120.0° |
| C3 | C4 | C5 | C11 | 177.3° | 179.7° |
| C4 | C3 | C2 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.4° |
| C4 | C3 | C2 | C1 | 176.1° | 179.7° |
| C4 | C3 | C2 | C7 | 1.7° | 0.5° |
| C3 | C4 | C8 | H5 | 2.9° | 0.3° |
| C4 | C5 | C11 | C6 | 177.8° | 179.9° |
| C5 | C4 | C3 | C2 | 1.0° | 0.6° |
| C4 | C5 | C6 | C7 | 1.7° | 0.1° |
| C4 | C5 | C6 | H3 | 178.3° | 180.0° |
| C4 | C5 | C11 | H8 | 179.9° | 179.9° |
| C5 | C4 | C8 | H5 | 179.4° | 180.0° |
| C5 | C4 | C3 | H2 | 178.9° | 179.7° |
| C11 | C5 | C6 | C7 | 176.1° | 180.0° |
| C11 | C5 | C6 | H3 | 3.9° | 0.0° |
| C5 | C11 | C10 | H7 | 179.7° | 180.0° |
| C3 | C2 | C1 | N1 | 18.1° | 179.7° |
| C3 | C2 | C1 | C7 | 177.8° | 179.8° |
| C3 | C2 | C7 | C6 | 0.6° | 0.3° |
| C3 | C2 | C1 | O1 | 165.8° | 0.2° |
| C3 | C2 | C7 | H4 | 179.4° | 179.8° |
| O3 | C21 | C20 | C12 | 80.1° | 60.0° |
| O3 | C21 | C20 | N1 | 157.0° | 180.0° |
| O3 | C21 | C20 | H15 | 36.9° | 60.0° |
| C21 | C20 | C12 | N1 | 122.5° | 120.0° |
| C21 | C20 | C12 | H15 | 117.0° | 120.0° |
| C21 | C20 | C12 | C13 | 172.1° | 175.0° |
| C21 | C20 | N1 | H15 | 119.5° | 119.9° |
| C21 | C20 | N1 | C1 | 145.9° | 85.0° |
| C20 | C21 | O3 | H16 | 178.5° | 179.9° |
| C21 | C20 | C12 | H9 | 67.0° | 55.0° |
| C21 | C20 | C12 | H10 | 51.2° | 65.0° |
| C21 | C20 | N1 | H1 | 34.1° | 95.1° |
| C5 | C6 | C7 | C2 | 1.1° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | H4 | 178.9° | 180.0° |
| C6 | C5 | C11 | H8 | 2.1° | 0.0° |
| N3 | C13 | C12 | C20 | 81.1° | 54.7° |
| N3 | C13 | C12 | N2 | 177.7° | 179.8° |
| C13 | N3 | C15 | C19 | 177.3° | 180.0° |
| C13 | N3 | C15 | C14 | 0.9° | 0.1° |
| N3 | C13 | N2 | C14 | 1.5° | 0.3° |
| N3 | C13 | C12 | H9 | 158.0° | 174.7° |
| N3 | C13 | C12 | H10 | 39.8° | 65.3° |
| N3 | C13 | N2 | H11 | 178.5° | 179.7° |
| C15 | N3 | C13 | C12 | 178.3° | 180.0° |
| C15 | N3 | C13 | N2 | 0.4° | 0.1° |
| N3 | C15 | C19 | C14 | 178.1° | 179.9° |
| N3 | C15 | C19 | C18 | 179.4° | 179.9° |
| N3 | C15 | C14 | N2 | 1.8° | 0.3° |
| N3 | C15 | C14 | C16 | 179.3° | 180.0° |
| N3 | C15 | C19 | H14 | 0.6° | 0.0° |
| C20 | C12 | C13 | H9 | 120.9° | 120.0° |
| C20 | C12 | C13 | H10 | 120.9° | 120.0° |
| C12 | C20 | N1 | H15 | 120.0° | 120.1° |
| C12 | C20 | N1 | C1 | 93.6° | 155.0° |
| C20 | C12 | C13 | N2 | 96.6° | 125.1° |
| C20 | C12 | H9 | H10 | 117.3° | 120.0° |
| C12 | C20 | N1 | H1 | 86.4° | 24.9° |
| C13 | C12 | C20 | N1 | 49.6° | 65.0° |
| C12 | C13 | N2 | C14 | 179.5° | 179.9° |
| C13 | C12 | C20 | H15 | 70.9° | 55.0° |
| C13 | C12 | H9 | H10 | 117.3° | 120.0° |
| C12 | C13 | N2 | H11 | 0.5° | 0.1° |
| C20 | N1 | C1 | H1 | 180.0° | 179.9° |
| C20 | N1 | C1 | C2 | 171.0° | 180.0° |
| C20 | N1 | C1 | O1 | 5.0° | 0.1° |
| N1 | C20 | C12 | H9 | 170.5° | 175.0° |
| N1 | C20 | C12 | H10 | 71.3° | 55.0° |
| N1 | C1 | C2 | O1 | 176.1° | 179.9° |
| N1 | C1 | C2 | C7 | 159.7° | 0.1° |
| C1 | N1 | C20 | H15 | 26.4° | 34.9° |
| C1 | C2 | C7 | C6 | 177.3° | 179.9° |
| C2 | C1 | N1 | H1 | 9.0° | 0.1° |
| C1 | C2 | C7 | H4 | 2.7° | 0.0° |
| C1 | C2 | C3 | H2 | 3.9° | 0.0° |
| C2 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C2 | C1 | O1 | 16.4° | 180.0° |
| C2 | C7 | C6 | H3 | 178.9° | 180.0° |
| C7 | C2 | C3 | H2 | 178.3° | 179.8° |
| C13 | N2 | C14 | C15 | 2.0° | 0.3° |
| C13 | N2 | C14 | H11 | 180.0° | 180.0° |
| C13 | N2 | C14 | C16 | 179.3° | 180.0° |
| N2 | C13 | C12 | H9 | 24.2° | 5.1° |
| N2 | C13 | C12 | H10 | 142.5° | 115.0° |
| C15 | C19 | C18 | H14 | 180.0° | 179.9° |
| C19 | C15 | C14 | N2 | 176.7° | 179.8° |
| C15 | C19 | C18 | C17 | 0.1° | 0.1° |
| C19 | C15 | C14 | C16 | 2.2° | 0.0° |
| C15 | C19 | C18 | H13 | 179.9° | 180.0° |
| C18 | C19 | C15 | C14 | 1.3° | 0.0° |
| C19 | C18 | C17 | H13 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.7° | 0.0° |
| C19 | C18 | C17 | F1 | 177.6° | 179.9° |
| C15 | C14 | N2 | C16 | 178.7° | 179.7° |
| C15 | C14 | C16 | C17 | 1.7° | 0.1° |
| C14 | C15 | C19 | H14 | 178.7° | 179.9° |
| C15 | C14 | C16 | H12 | 178.3° | 180.0° |
| C15 | C14 | N2 | H11 | 178.0° | 179.7° |
| O1 | C1 | N1 | H1 | 174.9° | 180.0° |
| N2 | C14 | C16 | C17 | 176.9° | 179.7° |
| N2 | C14 | C16 | H12 | 3.1° | 0.3° |
| C18 | C17 | C16 | C14 | 0.2° | 0.0° |
| C18 | C17 | C16 | F1 | 176.9° | 180.0° |
| C17 | C18 | C19 | H14 | 179.9° | 180.0° |
| C18 | C17 | C16 | H12 | 179.8° | 180.0° |
| C14 | C16 | C17 | H12 | 180.0° | 180.0° |
| C14 | C16 | C17 | F1 | 176.7° | 180.0° |
| C16 | C14 | N2 | H11 | 0.7° | 0.0° |
| C16 | C17 | C18 | H13 | 179.3° | 180.0° |
| F1 | C17 | C18 | H13 | 2.4° | 0.0° |
| F1 | C17 | C16 | H12 | 3.3° | 0.0° |
| H15 | C20 | C12 | H9 | 50.0° | 65.0° |
| H15 | C20 | C12 | H10 | 168.2° | 175.1° |
| H15 | C20 | N1 | H1 | 153.6° | 145.0° |
| H14 | C19 | C18 | H13 | 0.1° | 0.1° |
| H4 | C7 | C6 | H3 | 1.1° | 0.1° |
| H8 | C11 | C10 | H7 | 0.3° | 0.0° |
| H7 | C10 | C9 | H6 | 0.2° | 0.0° |
| H6 | C9 | C8 | H5 | 0.3° | 0.1° |
