4XA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O2 | sing | 1.34Å | 1.23Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.34Å | Aromatic |
| O2 | C17 | sing | 1.35Å | 1.25Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.34Å | Aromatic |
| C17 | C20 | doub | 1.37Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.35Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | N3 | doub | 1.30Å | 1.27Å | |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | |
| C14 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C15 | sing | 1.35Å | 1.38Å | |
| C11 | C15 | sing | 1.48Å | 1.39Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.36Å | 1.50Å | Aromatic |
| C7 | C5 | doub | 1.38Å | 1.51Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.31Å | |
| C15 | O1 | doub | 1.22Å | 1.22Å | |
| N1 | C8 | sing | 1.36Å | 1.50Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.37Å | Aromatic |
| C8 | C6 | doub | 1.37Å | 1.50Å | Aromatic |
| C21 | C3 | sing | 1.51Å | 1.52Å | |
| C6 | C1 | sing | 1.41Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | C22 | sing | 1.51Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C18 | C19 | 111.7° | 108.7° |
| C18 | O2 | C17 | 108.9° | 109.4° |
| O2 | C18 | H11 | 124.1° | 125.6° |
| C18 | C19 | C20 | 104.1° | 107.1° |
| C19 | C18 | H11 | 124.1° | 125.6° |
| C18 | C19 | H12 | 128.0° | 126.5° |
| O2 | C17 | C20 | 110.4° | 108.0° |
| O2 | C17 | C16 | 124.2° | 126.0° |
| C19 | C20 | C17 | 104.9° | 106.7° |
| C20 | C19 | H12 | 128.0° | 126.4° |
| C19 | C20 | H13 | 127.5° | 126.7° |
| C20 | C17 | C16 | 125.3° | 126.0° |
| C17 | C20 | H13 | 127.6° | 126.6° |
| C17 | C16 | N3 | 124.7° | 120.0° |
| C17 | C16 | H10 | 117.6° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.2° |
| C13 | C12 | C11 | 120.6° | 120.0° |
| C13 | C12 | H7 | 119.7° | 120.0° |
| C12 | C13 | H8 | 119.9° | 119.8° |
| C13 | C14 | C9 | 121.9° | 120.3° |
| C14 | C13 | H8 | 119.8° | 120.0° |
| C13 | C14 | H9 | 119.1° | 119.9° |
| C16 | N3 | N2 | 121.4° | 120.0° |
| N3 | C16 | H10 | 117.7° | 120.0° |
| C12 | C11 | C15 | 122.6° | 120.2° |
| C12 | C11 | C10 | 117.3° | 119.7° |
| C11 | C12 | H7 | 119.7° | 120.0° |
| N3 | N2 | C15 | 124.2° | 120.0° |
| N3 | N2 | H2 | 117.9° | 120.0° |
| C14 | C9 | C10 | 115.8° | 120.0° |
| C14 | C9 | N1 | 121.9° | 120.0° |
| C9 | C14 | H9 | 119.1° | 119.9° |
| N2 | C15 | C11 | 120.9° | 119.9° |
| N2 | C15 | O1 | 115.1° | 120.0° |
| C15 | N2 | H2 | 117.9° | 120.0° |
| C15 | C11 | C10 | 120.1° | 120.1° |
| C11 | C15 | O1 | 124.0° | 120.0° |
| C11 | C10 | C9 | 124.0° | 119.7° |
| C11 | C10 | H6 | 118.0° | 120.1° |
| N1 | C7 | C5 | 102.2° | 108.6° |
| C7 | N1 | C9 | 124.8° | 124.6° |
| C7 | N1 | C8 | 111.8° | 110.8° |
| N1 | C7 | H4 | 128.9° | 125.6° |
| C7 | C5 | C4 | 128.1° | 135.3° |
| C7 | C5 | C6 | 111.6° | 106.0° |
| C5 | C7 | H4 | 128.9° | 125.8° |
| C10 | C9 | N1 | 122.2° | 120.0° |
| C9 | C10 | H6 | 118.0° | 120.2° |
| C9 | N1 | C8 | 123.5° | 124.6° |
| N1 | C8 | C6 | 102.5° | 108.6° |
| N1 | C8 | H5 | 128.8° | 125.7° |
| C5 | C4 | C3 | 120.0° | 119.5° |
| C4 | C5 | C6 | 120.3° | 118.7° |
| C5 | C4 | H3 | 120.0° | 120.3° |
| C4 | C3 | C21 | 118.7° | 119.0° |
| C4 | C3 | C2 | 119.4° | 121.9° |
| C3 | C4 | H3 | 120.0° | 120.3° |
| C5 | C6 | C8 | 111.8° | 106.0° |
| C5 | C6 | C1 | 120.7° | 118.6° |
| C8 | C6 | C1 | 127.4° | 135.4° |
| C6 | C8 | H5 | 128.7° | 125.7° |
| C21 | C3 | C2 | 121.9° | 119.1° |
| C3 | C21 | H14 | 109.5° | 109.5° |
| C3 | C21 | H15 | 109.5° | 109.5° |
| C3 | C21 | H16 | 109.5° | 109.5° |
| C6 | C1 | C2 | 120.2° | 119.5° |
| C6 | C1 | H1 | 119.9° | 120.3° |
| C3 | C2 | C1 | 119.4° | 121.9° |
| C3 | C2 | C22 | 122.4° | 119.0° |
| C1 | C2 | C22 | 118.3° | 119.1° |
| C2 | C1 | H1 | 119.9° | 120.2° |
| C2 | C22 | H17 | 109.5° | 109.5° |
| C2 | C22 | H18 | 109.5° | 109.5° |
| C2 | C22 | H19 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H16 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.4° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H19 | 109.5° | 109.4° |
| H18 | C22 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C18 | C19 | H11 | 180.0° | 180.0° |
| O2 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | O2 | C17 | C20 | 0.0° | 0.0° |
| C18 | O2 | C17 | C16 | 179.9° | 179.9° |
| O2 | C18 | C19 | H12 | 179.9° | 180.0° |
| C19 | C18 | O2 | C17 | 0.0° | 0.0° |
| C18 | C19 | C20 | H12 | 180.0° | 179.9° |
| C18 | C19 | C20 | C17 | 0.1° | 0.0° |
| C18 | C19 | C20 | H13 | 179.9° | 179.9° |
| O2 | C17 | C20 | C19 | 0.1° | 0.0° |
| O2 | C17 | C20 | C16 | 179.9° | 180.0° |
| O2 | C17 | C16 | N3 | 9.8° | 0.1° |
| O2 | C17 | C16 | H10 | 170.2° | 180.0° |
| C17 | O2 | C18 | H11 | 180.0° | 180.0° |
| O2 | C17 | C20 | H13 | 179.9° | 180.0° |
| C19 | C20 | C17 | H13 | 180.0° | 180.0° |
| C19 | C20 | C17 | C16 | 180.0° | 180.0° |
| C20 | C19 | C18 | H11 | 179.9° | 180.0° |
| C20 | C17 | C16 | N3 | 170.3° | 179.9° |
| C20 | C17 | C16 | H10 | 9.7° | 0.1° |
| C17 | C20 | C19 | H12 | 179.9° | 180.0° |
| C17 | C16 | N3 | H10 | 180.0° | 179.9° |
| C17 | C16 | N3 | N2 | 179.8° | 180.0° |
| C16 | C17 | C20 | H13 | 0.0° | 0.0° |
| C12 | C13 | C14 | H8 | 180.0° | 179.8° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 0.2° | 0.4° |
| C13 | C12 | C11 | C15 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | C14 | H9 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C13 | C14 | C9 | H9 | 180.0° | 179.6° |
| C13 | C14 | C9 | C10 | 0.1° | 0.5° |
| C13 | C14 | C9 | N1 | 179.7° | 179.8° |
| C14 | C13 | C12 | H7 | 179.9° | 179.8° |
| C16 | N3 | N2 | C15 | 140.3° | 180.0° |
| C16 | N3 | N2 | H2 | 39.7° | 0.1° |
| C12 | C11 | C15 | N2 | 19.3° | 0.0° |
| C12 | C11 | C15 | C10 | 179.6° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C12 | C11 | C15 | O1 | 160.2° | 179.9° |
| C12 | C11 | C10 | H6 | 179.9° | 179.9° |
| C11 | C12 | C13 | H8 | 179.9° | 180.0° |
| N3 | N2 | C15 | H2 | 180.0° | 179.9° |
| N3 | N2 | C15 | C11 | 122.8° | 180.0° |
| N3 | N2 | C15 | O1 | 57.7° | 0.1° |
| N2 | N3 | C16 | H10 | 0.2° | 0.1° |
| C14 | C9 | C10 | C11 | 0.0° | 0.3° |
| C14 | C9 | N1 | C7 | 51.3° | 179.7° |
| C14 | C9 | C10 | N1 | 179.6° | 179.7° |
| C14 | C9 | N1 | C8 | 128.6° | 0.3° |
| C14 | C9 | C10 | H6 | 180.0° | 179.8° |
| C9 | C14 | C13 | H8 | 179.8° | 179.8° |
| N2 | C15 | C11 | O1 | 179.5° | 179.9° |
| N2 | C15 | C11 | C10 | 161.1° | 180.0° |
| C15 | C11 | C10 | C9 | 179.6° | 180.0° |
| C11 | C15 | N2 | H2 | 57.2° | 0.1° |
| C15 | C11 | C10 | H6 | 0.4° | 0.1° |
| C15 | C11 | C12 | H7 | 0.3° | 0.0° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C11 | C10 | C9 | N1 | 179.6° | 180.0° |
| C10 | C11 | C15 | O1 | 19.5° | 0.1° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| N1 | C7 | C5 | H4 | 180.0° | 179.8° |
| C7 | N1 | C9 | C10 | 129.0° | 0.1° |
| C7 | N1 | C9 | C8 | 179.9° | 180.0° |
| N1 | C7 | C5 | C4 | 179.9° | 180.0° |
| N1 | C7 | C5 | C6 | 0.1° | 0.2° |
| C7 | N1 | C8 | C6 | 0.0° | 0.0° |
| C7 | N1 | C8 | H5 | 180.0° | 180.0° |
| C5 | C7 | N1 | C9 | 179.9° | 179.8° |
| C5 | C7 | N1 | C8 | 0.1° | 0.2° |
| C7 | C5 | C4 | C6 | 180.0° | 179.7° |
| C7 | C5 | C4 | C3 | 180.0° | 180.0° |
| C7 | C5 | C6 | C8 | 0.1° | 0.2° |
| C7 | C5 | C6 | C1 | 180.0° | 179.6° |
| C7 | C5 | C4 | H3 | 0.0° | 0.2° |
| C10 | C9 | N1 | C8 | 51.0° | 180.0° |
| C10 | C9 | C14 | H9 | 179.9° | 179.9° |
| C9 | N1 | C8 | C6 | 179.9° | 180.0° |
| C9 | N1 | C7 | H4 | 0.1° | 0.1° |
| C9 | N1 | C8 | H5 | 0.1° | 0.1° |
| N1 | C9 | C10 | H6 | 0.4° | 0.1° |
| N1 | C9 | C14 | H9 | 0.3° | 0.2° |
| O1 | C15 | N2 | H2 | 122.3° | 180.0° |
| N1 | C8 | C6 | C5 | 0.0° | 0.1° |
| N1 | C8 | C6 | H5 | 180.0° | 179.9° |
| N1 | C8 | C6 | C1 | 180.0° | 179.4° |
| C8 | N1 | C7 | H4 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | C8 | 179.9° | 180.0° |
| C5 | C4 | C3 | C21 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.5° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C7 | H4 | 0.1° | 0.2° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C4 | C3 | C21 | C2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | C22 | 179.9° | 180.0° |
| C4 | C3 | C21 | H14 | 90.0° | 95.8° |
| C4 | C3 | C21 | H15 | 150.0° | 24.3° |
| C4 | C3 | C21 | H16 | 30.0° | 144.2° |
| C5 | C6 | C8 | C1 | 179.9° | 179.3° |
| C5 | C6 | C1 | C2 | 0.0° | 0.6° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C7 | H4 | 179.9° | 180.0° |
| C5 | C6 | C8 | H5 | 180.0° | 179.8° |
| C8 | C6 | C1 | C2 | 179.9° | 179.8° |
| C8 | C6 | C1 | H1 | 0.1° | 0.5° |
| C21 | C3 | C2 | C1 | 180.0° | 180.0° |
| C21 | C3 | C2 | C22 | 0.1° | 0.0° |
| C21 | C3 | C4 | H3 | 0.0° | 0.2° |
| C3 | C21 | H14 | H15 | 120.0° | 120.1° |
| C3 | C21 | H14 | H16 | 120.0° | 120.0° |
| C3 | C21 | H15 | H16 | 120.0° | 120.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C22 | 179.9° | 179.7° |
| C1 | C6 | C8 | H5 | 0.0° | 0.5° |
| C3 | C2 | C1 | C22 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C21 | H14 | 90.0° | 84.2° |
| C2 | C3 | C21 | H15 | 30.0° | 155.7° |
| C2 | C3 | C21 | H16 | 150.0° | 35.8° |
| C3 | C2 | C22 | H17 | 90.0° | 84.3° |
| C3 | C2 | C22 | H18 | 150.0° | 35.7° |
| C3 | C2 | C22 | H19 | 30.0° | 155.7° |
| C1 | C2 | C22 | H17 | 89.9° | 95.7° |
| C1 | C2 | C22 | H18 | 30.1° | 144.3° |
| C1 | C2 | C22 | H19 | 150.0° | 24.3° |
| C22 | C2 | C1 | H1 | 0.1° | 0.0° |
| C2 | C22 | H17 | H18 | 120.0° | 120.1° |
| C2 | C22 | H17 | H19 | 120.0° | 120.0° |
| C2 | C22 | H18 | H19 | 120.0° | 120.0° |
| H7 | C12 | C13 | H8 | 0.1° | 0.0° |
| H8 | C13 | C14 | H9 | 0.2° | 0.2° |
| H11 | C18 | C19 | H12 | 0.1° | 0.1° |
| H12 | C19 | C20 | H13 | 0.1° | 0.0° |
| H14 | C21 | H15 | H16 | 120.0° | 120.0° |
| H17 | C22 | H18 | H19 | 120.0° | 119.9° |
