XSD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| N7 | N6 | doub | 1.29Å | 1.30Å | Aromatic |
| N7 | C4 | sing | 1.35Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| N6 | N5 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | O1 | sing | 1.36Å | 1.40Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.37Å | 1.39Å | Aromatic |
| N5 | C3 | sing | 1.37Å | 1.44Å | Aromatic |
| C3 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C9 | doub | 1.35Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| O1 | C13 | sing | 1.36Å | 1.40Å | |
| C2 | N2 | sing | 1.39Å | 1.35Å | |
| C8 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C10 | sing | 1.46Å | 1.46Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 120.5° | 120.0° |
| C19 | C20 | C21 | 119.9° | 120.1° |
| C20 | C19 | H4 | 119.8° | 120.0° |
| C19 | C20 | H5 | 120.0° | 119.9° |
| C19 | C18 | C17 | 119.4° | 119.9° |
| C19 | C18 | H1 | 120.3° | 120.1° |
| C18 | C19 | H4 | 119.8° | 120.0° |
| C20 | C21 | C22 | 120.4° | 120.1° |
| C21 | C20 | H5 | 120.0° | 119.9° |
| C20 | C21 | H6 | 119.8° | 119.9° |
| C18 | C17 | C22 | 120.4° | 119.9° |
| C18 | C17 | O1 | 117.7° | 120.1° |
| C17 | C18 | H1 | 120.3° | 120.0° |
| C21 | C22 | C17 | 119.4° | 119.9° |
| C22 | C21 | H6 | 119.8° | 120.0° |
| C21 | C22 | H7 | 120.3° | 120.0° |
| N6 | N7 | C4 | 108.7° | 110.2° |
| N7 | N6 | N5 | 111.4° | 109.4° |
| N7 | C4 | C5 | 132.8° | 133.3° |
| N7 | C4 | C3 | 107.5° | 107.8° |
| C5 | C6 | C7 | 109.4° | 109.5° |
| C6 | C5 | C4 | 124.5° | 120.7° |
| C6 | C5 | C1 | 117.6° | 120.8° |
| C5 | C6 | H12 | 109.5° | 109.5° |
| C5 | C6 | H13 | 109.5° | 109.5° |
| C6 | C7 | C8 | 128.2° | 126.0° |
| C6 | C7 | C9 | 128.3° | 126.0° |
| C7 | C6 | H12 | 109.5° | 109.5° |
| C7 | C6 | H13 | 109.5° | 109.4° |
| N6 | N5 | C3 | 106.2° | 106.6° |
| N6 | N5 | H19 | 126.9° | 126.7° |
| C22 | C17 | O1 | 121.9° | 120.1° |
| C17 | C22 | H7 | 120.3° | 120.1° |
| C17 | O1 | C13 | 122.2° | 118.0° |
| C5 | C4 | C3 | 119.6° | 118.9° |
| C4 | C5 | C1 | 117.9° | 118.5° |
| C4 | C3 | N5 | 106.1° | 105.9° |
| C4 | C3 | N1 | 122.2° | 120.4° |
| C5 | C1 | C2 | 119.6° | 119.7° |
| C5 | C1 | H9 | 120.2° | 120.2° |
| N5 | C3 | N1 | 131.6° | 133.6° |
| C3 | N5 | H19 | 126.9° | 126.7° |
| C3 | N1 | C2 | 118.5° | 121.3° |
| C1 | C2 | N1 | 122.1° | 121.2° |
| C1 | C2 | N2 | 121.2° | 119.4° |
| C2 | C1 | H9 | 120.2° | 120.2° |
| C8 | C7 | C9 | 103.3° | 108.0° |
| C7 | C8 | N3 | 112.6° | 108.2° |
| C7 | C8 | H14 | 123.7° | 125.9° |
| C7 | C9 | N4 | 107.0° | 107.8° |
| C7 | C9 | H15 | 126.5° | 126.1° |
| N1 | C2 | N2 | 116.6° | 119.4° |
| O1 | C13 | C12 | 120.1° | 120.1° |
| O1 | C13 | C14 | 119.2° | 120.1° |
| C2 | N2 | H10 | 109.5° | 119.9° |
| C2 | N2 | H11 | 109.5° | 120.0° |
| C8 | N3 | N4 | 105.0° | 108.2° |
| N3 | C8 | H14 | 123.7° | 125.9° |
| C9 | N4 | N3 | 112.1° | 107.9° |
| C9 | N4 | C10 | 128.1° | 126.1° |
| N4 | C9 | H15 | 126.5° | 126.1° |
| N3 | N4 | C10 | 119.8° | 126.0° |
| C12 | C13 | C14 | 120.6° | 119.9° |
| C13 | C12 | C11 | 120.4° | 119.9° |
| C13 | C12 | H8 | 119.8° | 120.1° |
| C13 | C14 | C15 | 118.9° | 120.0° |
| C13 | C14 | H18 | 120.5° | 120.0° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C12 | C11 | C16 | 118.8° | 120.1° |
| C11 | C12 | H8 | 119.8° | 120.0° |
| N4 | C10 | C11 | 112.1° | 109.5° |
| N4 | C10 | H16 | 108.8° | 109.4° |
| N4 | C10 | H17 | 108.8° | 109.5° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | H3 | 119.8° | 120.0° |
| C15 | C14 | H18 | 120.5° | 120.0° |
| C10 | C11 | C16 | 120.9° | 119.9° |
| C11 | C10 | H16 | 108.8° | 109.4° |
| C11 | C10 | H17 | 108.8° | 109.5° |
| C11 | C16 | C15 | 120.8° | 120.1° |
| C11 | C16 | H2 | 119.6° | 120.0° |
| C15 | C16 | H2 | 119.6° | 119.9° |
| C16 | C15 | H3 | 119.8° | 120.0° |
| H10 | N2 | H11 | 109.5° | 120.0° |
| H12 | C6 | H13 | 109.4° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H4 | 180.0° | 179.9° |
| C19 | C20 | C21 | H5 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.2° |
| C20 | C19 | C18 | H1 | 179.2° | 179.8° |
| C19 | C20 | C21 | H6 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.7° | 0.0° |
| C19 | C18 | C17 | H1 | 180.0° | 179.8° |
| C19 | C18 | C17 | C22 | 0.0° | 0.3° |
| C19 | C18 | C17 | O1 | 179.2° | 179.8° |
| C18 | C19 | C20 | H5 | 179.4° | 180.0° |
| C20 | C21 | C22 | H6 | 180.0° | 179.8° |
| C20 | C21 | C22 | C17 | 1.1° | 0.5° |
| C21 | C20 | C19 | H4 | 179.4° | 180.0° |
| C20 | C21 | C22 | H7 | 178.9° | 180.0° |
| C18 | C17 | C22 | C21 | 1.0° | 0.6° |
| C18 | C17 | C22 | O1 | 179.2° | 179.9° |
| C18 | C17 | O1 | C13 | 132.9° | 173.9° |
| C17 | C18 | C19 | H4 | 179.3° | 179.9° |
| C18 | C17 | C22 | H7 | 179.0° | 180.0° |
| C21 | C22 | C17 | H7 | 180.0° | 179.5° |
| C21 | C22 | C17 | O1 | 179.9° | 179.5° |
| C22 | C21 | C20 | H5 | 179.7° | 179.8° |
| N6 | N7 | C4 | C5 | 179.4° | 179.8° |
| N6 | N7 | C4 | C3 | 1.1° | 0.2° |
| N7 | N6 | N5 | C3 | 0.6° | 0.1° |
| N7 | N6 | N5 | H19 | 179.4° | 179.8° |
| N7 | C4 | C5 | C6 | 1.7° | 0.5° |
| C4 | N7 | N6 | N5 | 0.3° | 0.2° |
| N7 | C4 | C5 | C3 | 178.2° | 179.6° |
| N7 | C4 | C5 | C1 | 176.3° | 180.0° |
| N7 | C4 | C3 | N5 | 1.4° | 0.1° |
| N7 | C4 | C3 | N1 | 176.1° | 179.8° |
| C5 | C6 | C7 | H12 | 120.0° | 120.0° |
| C5 | C6 | C7 | H13 | 120.0° | 120.0° |
| C6 | C5 | C4 | C1 | 178.0° | 179.5° |
| C6 | C5 | C4 | C3 | 179.9° | 179.9° |
| C6 | C5 | C1 | C2 | 177.5° | 180.0° |
| C5 | C6 | C7 | C8 | 86.5° | 90.0° |
| C5 | C6 | C7 | C9 | 87.0° | 90.3° |
| C6 | C5 | C1 | H9 | 2.5° | 0.3° |
| C5 | C6 | H12 | H13 | 120.0° | 120.0° |
| C7 | C6 | C5 | C4 | 83.4° | 85.0° |
| C7 | C6 | C5 | C1 | 94.7° | 95.5° |
| C6 | C7 | C8 | C9 | 174.8° | 179.8° |
| C6 | C7 | C8 | N3 | 174.0° | 180.0° |
| C6 | C7 | C9 | N4 | 174.0° | 179.9° |
| C7 | C6 | H12 | H13 | 120.1° | 120.0° |
| C6 | C7 | C8 | H14 | 6.1° | 0.1° |
| C6 | C7 | C9 | H15 | 6.0° | 0.0° |
| N6 | N5 | C3 | C4 | 1.2° | 0.0° |
| N6 | N5 | C3 | H19 | 180.0° | 180.0° |
| N6 | N5 | C3 | N1 | 176.0° | 180.0° |
| C22 | C17 | O1 | C13 | 47.9° | 6.0° |
| C22 | C17 | C18 | H1 | 180.0° | 179.9° |
| C17 | C22 | C21 | H6 | 178.9° | 179.7° |
| C17 | O1 | C13 | C12 | 30.8° | 67.5° |
| C17 | O1 | C13 | C14 | 150.6° | 112.9° |
| O1 | C17 | C18 | H1 | 0.8° | 0.0° |
| O1 | C17 | C22 | H7 | 0.1° | 0.0° |
| C5 | C4 | C3 | N5 | 180.0° | 179.8° |
| C5 | C4 | C3 | N1 | 2.5° | 0.2° |
| C4 | C5 | C1 | C2 | 0.7° | 0.5° |
| C4 | C5 | C1 | H9 | 179.3° | 179.8° |
| C4 | C5 | C6 | H12 | 156.6° | 155.0° |
| C4 | C5 | C6 | H13 | 36.6° | 35.0° |
| C3 | C4 | C5 | C1 | 1.9° | 0.5° |
| C4 | C3 | N5 | N1 | 177.2° | 179.9° |
| C4 | C3 | N1 | C2 | 0.4° | 0.1° |
| C4 | C3 | N5 | H19 | 178.8° | 179.9° |
| C5 | C1 | C2 | H9 | 180.0° | 179.7° |
| C5 | C1 | C2 | N1 | 2.8° | 0.3° |
| C5 | C1 | C2 | N2 | 173.6° | 179.7° |
| C1 | C5 | C6 | H12 | 25.3° | 24.5° |
| C1 | C5 | C6 | H13 | 145.3° | 144.5° |
| N5 | C3 | N1 | C2 | 177.2° | 180.0° |
| C3 | N1 | C2 | C1 | 2.3° | 0.0° |
| C3 | N1 | C2 | N2 | 174.3° | 180.0° |
| N1 | C3 | N5 | H19 | 4.0° | 0.0° |
| C1 | C2 | N1 | N2 | 176.6° | 180.0° |
| C1 | C2 | N2 | H10 | 176.6° | 0.0° |
| C1 | C2 | N2 | H11 | 63.4° | 180.0° |
| C7 | C8 | N3 | H14 | 180.0° | 179.9° |
| C8 | C7 | C9 | N4 | 0.8° | 0.3° |
| C7 | C8 | N3 | N4 | 0.6° | 0.0° |
| C8 | C7 | C6 | H12 | 153.5° | 30.0° |
| C8 | C7 | C6 | H13 | 33.5° | 150.0° |
| C8 | C7 | C9 | H15 | 179.2° | 179.8° |
| C9 | C7 | C8 | N3 | 0.9° | 0.2° |
| C7 | C9 | N4 | H15 | 180.0° | 179.9° |
| C7 | C9 | N4 | N3 | 0.6° | 0.4° |
| C7 | C9 | N4 | C10 | 179.6° | 179.9° |
| C9 | C7 | C6 | H12 | 32.9° | 149.7° |
| C9 | C7 | C6 | H13 | 153.0° | 29.7° |
| C9 | C7 | C8 | H14 | 179.1° | 179.7° |
| N1 | C2 | C1 | H9 | 177.2° | 180.0° |
| N1 | C2 | N2 | H10 | 0.0° | 180.0° |
| N1 | C2 | N2 | H11 | 120.0° | 0.0° |
| O1 | C13 | C12 | C14 | 178.7° | 179.7° |
| O1 | C13 | C12 | C11 | 179.0° | 179.7° |
| O1 | C13 | C14 | C15 | 177.2° | 179.7° |
| O1 | C13 | C12 | H8 | 1.0° | 0.4° |
| O1 | C13 | C14 | H18 | 2.8° | 0.3° |
| N2 | C2 | C1 | H9 | 6.4° | 0.0° |
| C2 | N2 | H10 | H11 | 120.0° | 180.0° |
| C8 | N3 | N4 | C9 | 0.0° | 0.3° |
| C8 | N3 | N4 | C10 | 179.9° | 180.0° |
| C9 | N4 | N3 | C10 | 179.9° | 179.8° |
| C9 | N4 | C10 | C11 | 87.3° | 125.3° |
| C9 | N4 | C10 | H16 | 152.3° | 5.3° |
| C9 | N4 | C10 | H17 | 33.1° | 114.7° |
| N3 | N4 | C10 | C11 | 92.6° | 55.0° |
| N4 | N3 | C8 | H14 | 179.4° | 179.9° |
| N3 | N4 | C9 | H15 | 179.4° | 179.7° |
| N3 | N4 | C10 | H16 | 27.8° | 175.0° |
| N3 | N4 | C10 | H17 | 147.0° | 65.1° |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.4° | 0.0° |
| C13 | C12 | C11 | C10 | 172.4° | 179.9° |
| C13 | C12 | C11 | C16 | 2.4° | 0.1° |
| C12 | C13 | C14 | H18 | 178.5° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.1° | 0.0° |
| C13 | C14 | C15 | H3 | 178.9° | 180.0° |
| C14 | C13 | C12 | H8 | 179.7° | 180.0° |
| C12 | C11 | C10 | N4 | 6.5° | 90.1° |
| C12 | C11 | C10 | C16 | 174.6° | 179.9° |
| C12 | C11 | C16 | C15 | 2.7° | 0.0° |
| C12 | C11 | C16 | H2 | 177.3° | 179.9° |
| C12 | C11 | C10 | H16 | 126.9° | 29.9° |
| C12 | C11 | C10 | H17 | 113.9° | 149.9° |
| N4 | C10 | C11 | H16 | 120.4° | 120.0° |
| N4 | C10 | C11 | H17 | 120.4° | 120.0° |
| N4 | C10 | C11 | C16 | 178.9° | 90.1° |
| C10 | N4 | C9 | H15 | 0.4° | 0.0° |
| N4 | C10 | H16 | H17 | 118.8° | 120.0° |
| C14 | C15 | C16 | C11 | 0.9° | 0.0° |
| C14 | C15 | C16 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | H2 | 179.0° | 180.0° |
| C10 | C11 | C16 | C15 | 172.0° | 179.9° |
| C10 | C11 | C16 | H2 | 8.0° | 0.0° |
| C10 | C11 | C12 | H8 | 7.6° | 0.1° |
| C11 | C10 | H16 | H17 | 118.8° | 120.1° |
| C11 | C16 | C15 | H2 | 180.0° | 180.0° |
| C11 | C16 | C15 | H3 | 179.0° | 180.0° |
| C16 | C11 | C12 | H8 | 177.6° | 180.0° |
| C16 | C11 | C10 | H16 | 58.4° | 150.0° |
| C16 | C11 | C10 | H17 | 60.8° | 30.0° |
| C16 | C15 | C14 | H18 | 178.8° | 180.0° |
| H1 | C18 | C19 | H4 | 0.7° | 0.2° |
| H2 | C16 | C15 | H3 | 1.0° | 0.1° |
| H3 | C15 | C14 | H18 | 1.2° | 0.0° |
| H4 | C19 | C20 | H5 | 0.6° | 0.1° |
| H5 | C20 | C21 | H6 | 0.3° | 0.1° |
| H6 | C21 | C22 | H7 | 1.1° | 0.2° |
