XA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C24 | sing | 1.36Å | 1.37Å | |
| N4 | C | sing | 1.34Å | 1.40Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C24 | C5 | doub | 1.36Å | 1.36Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.41Å | 1.41Å | |
| C22 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C5 | C2 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | N | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C9 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C8 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | N2 | sing | 1.35Å | 1.35Å | |
| C7 | N1 | sing | 1.31Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| N3 | C21 | sing | 1.40Å | 1.38Å | |
| N2 | C10 | sing | 1.40Å | 1.42Å | |
| C21 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.48Å | |
| C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | N4 | C24 | 119.8° | 118.8° |
| C25 | N4 | C | 117.0° | 118.8° |
| N4 | C25 | H14 | 109.5° | 109.4° |
| N4 | C25 | H15 | 109.4° | 109.4° |
| N4 | C25 | H16 | 109.5° | 109.4° |
| C24 | N4 | C | 123.2° | 122.4° |
| N4 | C24 | C5 | 123.2° | 121.0° |
| N4 | C24 | H13 | 118.4° | 119.5° |
| N4 | C | O | 120.1° | 119.7° |
| N4 | C | C1 | 114.7° | 120.6° |
| O | C | C1 | 125.2° | 119.7° |
| C24 | C5 | C6 | 120.1° | 120.7° |
| C24 | C5 | C2 | 116.7° | 118.6° |
| C5 | C24 | H13 | 118.4° | 119.5° |
| C22 | C23 | C6 | 120.4° | 118.4° |
| C23 | C22 | C8 | 118.0° | 119.2° |
| C23 | C22 | H11 | 121.0° | 120.4° |
| C22 | C23 | H12 | 119.8° | 120.9° |
| C23 | C6 | C5 | 121.0° | 120.4° |
| C23 | C6 | C7 | 117.2° | 119.1° |
| C6 | C23 | H12 | 119.8° | 120.8° |
| C | C1 | C2 | 122.9° | 118.9° |
| C | C1 | N | 130.3° | 134.0° |
| C22 | C8 | C9 | 119.6° | 119.6° |
| C22 | C8 | N1 | 122.9° | 120.8° |
| C8 | C22 | H11 | 121.0° | 120.3° |
| C6 | C5 | C2 | 123.2° | 120.7° |
| C5 | C6 | C7 | 121.7° | 120.5° |
| C5 | C2 | C1 | 119.3° | 118.6° |
| C5 | C2 | C3 | 133.2° | 134.5° |
| C6 | C7 | N1 | 123.6° | 120.7° |
| C6 | C7 | H18 | 118.2° | 119.7° |
| C2 | C1 | N | 106.8° | 107.1° |
| C1 | C2 | C3 | 107.4° | 106.9° |
| C1 | N | C4 | 109.7° | 108.8° |
| C1 | N | H2 | 125.2° | 125.6° |
| O1 | C9 | C8 | 121.4° | 120.0° |
| O1 | C9 | N2 | 124.1° | 120.0° |
| C2 | C3 | C4 | 107.0° | 107.8° |
| C2 | C3 | H17 | 126.5° | 126.2° |
| C9 | C8 | N1 | 117.6° | 119.6° |
| C8 | C9 | N2 | 114.3° | 120.0° |
| C8 | N1 | C7 | 117.8° | 121.8° |
| N | C4 | C3 | 109.0° | 109.4° |
| N | C4 | H1 | 125.5° | 125.2° |
| C4 | N | H2 | 125.1° | 125.6° |
| C9 | N2 | C10 | 126.1° | 120.0° |
| C9 | N2 | H19 | 117.0° | 120.0° |
| N1 | C7 | H18 | 118.2° | 119.6° |
| C3 | C4 | H1 | 125.5° | 125.4° |
| C4 | C3 | H17 | 126.5° | 126.1° |
| N3 | C21 | C10 | 121.1° | 120.0° |
| N3 | C21 | C20 | 121.3° | 120.0° |
| C21 | N3 | H20 | 109.5° | 120.0° |
| C21 | N3 | H21 | 109.5° | 120.0° |
| N2 | C10 | C21 | 120.3° | 120.0° |
| N2 | C10 | C11 | 118.1° | 120.1° |
| C10 | N2 | H19 | 117.0° | 120.0° |
| C10 | C21 | C20 | 117.5° | 120.0° |
| C21 | C10 | C11 | 121.5° | 119.9° |
| C21 | C20 | C19 | 121.2° | 120.1° |
| C21 | C20 | H10 | 119.4° | 119.9° |
| C10 | C11 | C12 | 120.1° | 119.9° |
| C10 | C11 | H3 | 120.0° | 120.0° |
| C20 | C19 | C12 | 121.1° | 120.1° |
| C20 | C19 | H9 | 119.4° | 120.0° |
| C19 | C20 | H10 | 119.4° | 119.9° |
| C11 | C12 | C19 | 118.5° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C12 | C11 | H3 | 119.9° | 120.1° |
| C19 | C12 | C13 | 121.7° | 120.0° |
| C12 | C19 | H9 | 119.5° | 120.0° |
| C12 | C13 | C18 | 120.4° | 120.1° |
| C12 | C13 | C14 | 121.2° | 120.1° |
| C18 | C13 | C14 | 118.3° | 119.7° |
| C13 | C18 | C17 | 120.7° | 119.9° |
| C13 | C18 | H8 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.7° | 119.9° |
| C13 | C14 | H4 | 119.7° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.1° |
| C18 | C17 | H7 | 119.8° | 120.0° |
| C17 | C18 | H8 | 119.6° | 120.1° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C15 | C14 | H4 | 119.6° | 120.1° |
| C14 | C15 | H5 | 119.9° | 119.9° |
| C17 | C16 | C15 | 119.7° | 120.2° |
| C17 | C16 | H6 | 120.1° | 119.9° |
| C16 | C17 | H7 | 119.9° | 119.9° |
| C16 | C15 | H5 | 119.9° | 120.0° |
| C15 | C16 | H6 | 120.2° | 119.9° |
| H14 | C25 | H15 | 109.4° | 109.5° |
| H14 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H20 | N3 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | N4 | C24 | C | 178.6° | 179.2° |
| C25 | N4 | C | O | 1.0° | 0.3° |
| C25 | N4 | C24 | C5 | 179.9° | 180.0° |
| C25 | N4 | C | C1 | 178.9° | 179.8° |
| C25 | N4 | C24 | H13 | 0.2° | 0.5° |
| N4 | C25 | H14 | H15 | 120.0° | 120.0° |
| N4 | C25 | H14 | H16 | 120.0° | 120.0° |
| N4 | C25 | H15 | H16 | 120.0° | 119.9° |
| C24 | N4 | C | O | 179.5° | 179.5° |
| N4 | C24 | C5 | H13 | 180.0° | 179.5° |
| C24 | N4 | C | C1 | 0.4° | 0.5° |
| N4 | C24 | C5 | C6 | 179.4° | 179.5° |
| N4 | C24 | C5 | C2 | 0.8° | 0.5° |
| C24 | N4 | C25 | H14 | 180.0° | 90.0° |
| C24 | N4 | C25 | H15 | 60.0° | 150.0° |
| C24 | N4 | C25 | H16 | 60.0° | 30.0° |
| N4 | C | O | C1 | 179.9° | 180.0° |
| C | N4 | C24 | C5 | 1.3° | 0.8° |
| N4 | C | C1 | C2 | 1.1° | 0.0° |
| N4 | C | C1 | N | 178.5° | 179.7° |
| C | N4 | C24 | H13 | 178.7° | 179.7° |
| C | N4 | C25 | H14 | 1.3° | 89.3° |
| C | N4 | C25 | H15 | 118.6° | 30.7° |
| C | N4 | C25 | H16 | 121.4° | 150.7° |
| O | C | C1 | C2 | 179.0° | 180.0° |
| O | C | C1 | N | 1.4° | 0.3° |
| C24 | C5 | C6 | C23 | 31.9° | 64.8° |
| C24 | C5 | C6 | C2 | 178.5° | 180.0° |
| C24 | C5 | C6 | C7 | 145.0° | 115.0° |
| C24 | C5 | C2 | C1 | 0.6° | 0.0° |
| C24 | C5 | C2 | C3 | 177.8° | 180.0° |
| C22 | C23 | C6 | H12 | 180.0° | 179.9° |
| C23 | C22 | C8 | H11 | 180.0° | 179.7° |
| C22 | C23 | C6 | C5 | 176.4° | 180.0° |
| C22 | C23 | C6 | C7 | 0.6° | 0.3° |
| C23 | C22 | C8 | C9 | 179.1° | 179.7° |
| C23 | C22 | C8 | N1 | 0.3° | 0.2° |
| C6 | C23 | C22 | C8 | 0.2° | 0.0° |
| C23 | C6 | C5 | C7 | 176.9° | 179.7° |
| C23 | C6 | C5 | C2 | 149.6° | 115.3° |
| C23 | C6 | C7 | N1 | 0.6° | 0.3° |
| C6 | C23 | C22 | H11 | 179.8° | 179.7° |
| C23 | C6 | C7 | H18 | 179.4° | 179.7° |
| C | C1 | C2 | C5 | 1.6° | 0.2° |
| C | C1 | C2 | N | 179.7° | 179.8° |
| C | C1 | C2 | C3 | 179.4° | 179.8° |
| C | C1 | N | C4 | 179.3° | 179.7° |
| C | C1 | N | H2 | 0.6° | 0.3° |
| C22 | C8 | C9 | O1 | 3.8° | 0.0° |
| C22 | C8 | C9 | N1 | 179.4° | 179.9° |
| C22 | C8 | C9 | N2 | 178.6° | 180.0° |
| C22 | C8 | N1 | C7 | 0.3° | 0.2° |
| C8 | C22 | C23 | H12 | 179.8° | 179.9° |
| C6 | C5 | C2 | C1 | 177.9° | 180.0° |
| C6 | C5 | C2 | C3 | 0.8° | 0.0° |
| C5 | C6 | C7 | N1 | 176.4° | 179.9° |
| C5 | C6 | C23 | H12 | 3.6° | 0.1° |
| C6 | C5 | C24 | H13 | 0.6° | 0.0° |
| C5 | C6 | C7 | H18 | 3.6° | 0.0° |
| C2 | C5 | C6 | C7 | 33.5° | 65.0° |
| C5 | C2 | C1 | C3 | 177.8° | 180.0° |
| C5 | C2 | C1 | N | 178.1° | 180.0° |
| C5 | C2 | C3 | C4 | 177.5° | 180.0° |
| C2 | C5 | C24 | H13 | 179.3° | 180.0° |
| C5 | C2 | C3 | H17 | 2.5° | 0.1° |
| C6 | C7 | N1 | C8 | 0.2° | 0.1° |
| C6 | C7 | N1 | H18 | 180.0° | 180.0° |
| C7 | C6 | C23 | H12 | 179.4° | 179.7° |
| C2 | C1 | N | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | N | H2 | 179.7° | 179.9° |
| C1 | C2 | C3 | H17 | 179.9° | 180.0° |
| N | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | N | C4 | H2 | 180.0° | 180.0° |
| C1 | N | C4 | C3 | 0.3° | 0.0° |
| C1 | N | C4 | H1 | 179.7° | 180.0° |
| O1 | C9 | C8 | N2 | 174.8° | 180.0° |
| O1 | C9 | C8 | N1 | 175.6° | 179.9° |
| O1 | C9 | N2 | C10 | 6.0° | 5.5° |
| O1 | C9 | N2 | H19 | 174.0° | 174.5° |
| C2 | C3 | C4 | N | 0.1° | 0.0° |
| C2 | C3 | C4 | H17 | 180.0° | 179.9° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C9 | C8 | N1 | C7 | 179.1° | 179.7° |
| C8 | C9 | N2 | C10 | 168.6° | 174.5° |
| C9 | C8 | C22 | H11 | 0.9° | 0.0° |
| C8 | C9 | N2 | H19 | 11.4° | 5.5° |
| N1 | C8 | C9 | N2 | 0.8° | 0.1° |
| N1 | C8 | C22 | H11 | 179.7° | 179.9° |
| C8 | N1 | C7 | H18 | 179.8° | 179.9° |
| N | C4 | C3 | H1 | 180.0° | 180.0° |
| N | C4 | C3 | H17 | 179.9° | 179.9° |
| C9 | N2 | C10 | H19 | 180.0° | 180.0° |
| C9 | N2 | C10 | C21 | 68.7° | 154.9° |
| C9 | N2 | C10 | C11 | 113.0° | 24.8° |
| C3 | C4 | N | H2 | 179.8° | 180.0° |
| N3 | C21 | C10 | N2 | 1.1° | 0.2° |
| N3 | C21 | C10 | C20 | 179.1° | 180.0° |
| N3 | C21 | C10 | C11 | 179.4° | 180.0° |
| N3 | C21 | C20 | C19 | 179.2° | 179.9° |
| N3 | C21 | C20 | H10 | 0.8° | 0.0° |
| C21 | N3 | H20 | H21 | 120.0° | 179.9° |
| N2 | C10 | C21 | C11 | 178.2° | 179.7° |
| N2 | C10 | C21 | C20 | 178.0° | 179.7° |
| N2 | C10 | C11 | C12 | 177.9° | 179.7° |
| N2 | C10 | C11 | H3 | 2.1° | 0.3° |
| C10 | C21 | C20 | C19 | 0.1° | 0.1° |
| C21 | C10 | C11 | C12 | 0.4° | 0.0° |
| C21 | C10 | C11 | H3 | 179.6° | 180.0° |
| C10 | C21 | C20 | H10 | 179.9° | 180.0° |
| C21 | C10 | N2 | H19 | 111.3° | 25.1° |
| C10 | C21 | N3 | H20 | 180.0° | 0.0° |
| C10 | C21 | N3 | H21 | 60.0° | 180.0° |
| C20 | C21 | C10 | C11 | 0.3° | 0.0° |
| C21 | C20 | C19 | H10 | 180.0° | 179.9° |
| C21 | C20 | C19 | C12 | 0.0° | 0.0° |
| C21 | C20 | C19 | H9 | 180.0° | 180.0° |
| C20 | C21 | N3 | H20 | 0.9° | 180.0° |
| C20 | C21 | N3 | H21 | 119.1° | 0.1° |
| C10 | C11 | C12 | H3 | 180.0° | 179.9° |
| C10 | C11 | C12 | C19 | 0.3° | 0.1° |
| C10 | C11 | C12 | C13 | 178.7° | 180.0° |
| C11 | C10 | N2 | H19 | 67.0° | 155.1° |
| C20 | C19 | C12 | C11 | 0.2° | 0.0° |
| C20 | C19 | C12 | H9 | 180.0° | 180.0° |
| C20 | C19 | C12 | C13 | 178.8° | 180.0° |
| C11 | C12 | C19 | C13 | 179.0° | 179.9° |
| C11 | C12 | C13 | C18 | 30.1° | 180.0° |
| C11 | C12 | C13 | C14 | 147.2° | 0.3° |
| C11 | C12 | C19 | H9 | 179.8° | 180.0° |
| C19 | C12 | C13 | C18 | 150.9° | 0.0° |
| C19 | C12 | C13 | C14 | 31.7° | 179.7° |
| C19 | C12 | C11 | H3 | 179.7° | 180.0° |
| C12 | C19 | C20 | H10 | 180.0° | 180.0° |
| C12 | C13 | C18 | C14 | 177.4° | 179.7° |
| C12 | C13 | C18 | C17 | 176.4° | 179.8° |
| C12 | C13 | C14 | C15 | 176.8° | 179.9° |
| C13 | C12 | C11 | H3 | 1.3° | 0.0° |
| C12 | C13 | C14 | H4 | 3.2° | 0.1° |
| C12 | C13 | C18 | H8 | 3.6° | 0.0° |
| C13 | C12 | C19 | H9 | 1.2° | 0.0° |
| C13 | C18 | C17 | H8 | 180.0° | 179.8° |
| C18 | C13 | C14 | C15 | 0.6° | 0.2° |
| C13 | C18 | C17 | C16 | 0.8° | 0.5° |
| C18 | C13 | C14 | H4 | 179.4° | 179.8° |
| C13 | C18 | C17 | H7 | 179.2° | 179.7° |
| C14 | C13 | C18 | C17 | 1.0° | 0.5° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H5 | 179.9° | 180.0° |
| C14 | C13 | C18 | H8 | 179.0° | 179.7° |
| C18 | C17 | C16 | H7 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 0.2° | 0.2° |
| C18 | C17 | C16 | H6 | 179.8° | 179.8° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | H6 | 179.9° | 179.9° |
| C17 | C16 | C15 | H6 | 180.0° | 179.9° |
| C17 | C16 | C15 | H5 | 179.9° | 180.0° |
| C16 | C17 | C18 | H8 | 179.2° | 179.7° |
| C16 | C15 | C14 | H4 | 179.9° | 180.0° |
| C15 | C16 | C17 | H7 | 179.8° | 180.0° |
| H1 | C4 | N | H2 | 0.3° | 0.0° |
| H1 | C4 | C3 | H17 | 0.1° | 0.0° |
| H4 | C14 | C15 | H5 | 0.1° | 0.1° |
| H5 | C15 | C16 | H6 | 0.1° | 0.1° |
| H6 | C16 | C17 | H7 | 0.2° | 0.0° |
| H7 | C17 | C18 | H8 | 0.8° | 0.1° |
| H9 | C19 | C20 | H10 | 0.0° | 0.0° |
| H11 | C22 | C23 | H12 | 0.2° | 0.3° |
| H14 | C25 | H15 | H16 | 120.0° | 120.1° |
