X4D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C16 | sing | 1.51Å | 1.49Å | |
| C27 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C12 | doub | 1.37Å | 1.37Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N5 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N5 | sing | 1.40Å | 1.42Å | |
| N5 | C1 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | C8 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | N4 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | N4 | doub | 1.30Å | 1.32Å | Aromatic |
| C1 | C11 | sing | 1.51Å | 1.48Å | |
| C11 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | C2 | sing | 1.51Å | 1.46Å | |
| N3 | C2 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C9 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | N6 | sing | 1.35Å | 1.36Å | Aromatic |
| C9 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| N6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| N6 | N14 | sing | 1.40Å | 1.35Å | Aromatic |
| C7 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| N14 | C21 | doub | 1.31Å | 1.30Å | Aromatic |
| C19 | C22 | doub | 1.36Å | 1.34Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.49Å | Aromatic |
| C25 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C27 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C17 | C16 | 124.7° | 120.4° |
| C17 | C15 | C10 | 113.2° | 119.7° |
| C15 | C17 | H4 | 117.7° | 119.8° |
| C17 | C15 | H5 | 123.4° | 120.1° |
| C17 | C16 | C20 | 119.6° | 119.7° |
| C17 | C16 | C12 | 120.9° | 120.7° |
| C16 | C17 | H4 | 117.6° | 119.8° |
| C15 | C10 | N5 | 131.0° | 134.1° |
| C15 | C10 | C8 | 123.0° | 119.8° |
| C10 | C15 | H5 | 123.4° | 120.1° |
| C25 | C26 | C27 | 118.6° | 120.1° |
| C26 | C25 | C24 | 121.5° | 120.1° |
| C26 | C25 | H1 | 119.2° | 119.9° |
| C25 | C26 | H3 | 120.7° | 120.0° |
| C26 | C27 | C18 | 120.4° | 120.0° |
| C27 | C26 | H3 | 120.7° | 119.9° |
| C26 | C27 | H7 | 119.8° | 120.0° |
| C25 | C24 | C23 | 119.5° | 120.0° |
| C24 | C25 | H1 | 119.3° | 119.9° |
| C25 | C24 | H2 | 120.2° | 119.9° |
| C20 | C16 | C12 | 119.5° | 119.6° |
| C16 | C20 | H13 | 109.5° | 109.5° |
| C16 | C20 | H14 | 109.4° | 109.5° |
| C16 | C20 | H15 | 109.5° | 109.4° |
| C27 | C18 | C23 | 120.4° | 119.8° |
| C27 | C18 | N5 | 118.5° | 120.1° |
| C18 | C27 | H7 | 119.8° | 120.0° |
| C16 | C12 | C8 | 115.3° | 119.9° |
| C16 | C12 | H8 | 122.4° | 120.0° |
| C24 | C23 | C18 | 119.5° | 120.0° |
| C23 | C24 | H2 | 120.3° | 120.0° |
| C24 | C23 | H6 | 120.2° | 119.9° |
| N5 | C10 | C8 | 106.0° | 106.0° |
| C10 | N5 | C18 | 125.5° | 126.4° |
| C10 | N5 | C1 | 106.3° | 107.2° |
| C10 | C8 | C12 | 122.8° | 119.4° |
| C10 | C8 | N4 | 110.2° | 107.0° |
| C23 | C18 | N5 | 121.1° | 120.1° |
| C18 | C23 | H6 | 120.2° | 120.1° |
| C18 | N5 | C1 | 127.4° | 126.4° |
| N5 | C1 | N4 | 111.6° | 110.1° |
| N5 | C1 | C11 | 125.2° | 124.9° |
| C12 | C8 | N4 | 127.0° | 133.6° |
| C8 | C12 | H8 | 122.4° | 120.1° |
| C8 | N4 | C1 | 105.9° | 109.7° |
| N4 | C1 | C11 | 123.2° | 125.0° |
| C1 | C11 | C13 | 107.1° | 109.5° |
| C1 | C11 | H18 | 110.1° | 109.5° |
| C1 | C11 | H19 | 110.1° | 109.5° |
| C11 | C13 | C2 | 112.5° | 109.5° |
| C11 | C13 | H16 | 108.7° | 109.4° |
| C11 | C13 | H17 | 108.7° | 109.4° |
| C13 | C11 | H18 | 110.1° | 109.5° |
| C13 | C11 | H19 | 110.0° | 109.4° |
| C13 | C2 | N3 | 128.5° | 125.3° |
| C13 | C2 | N6 | 119.9° | 125.3° |
| C2 | C13 | H16 | 108.7° | 109.5° |
| C2 | C13 | H17 | 108.7° | 109.5° |
| C2 | N3 | C9 | 106.3° | 109.9° |
| N3 | C2 | N6 | 111.7° | 109.5° |
| N3 | C9 | C7 | 108.8° | 107.4° |
| N3 | C9 | H9 | 125.6° | 126.3° |
| C2 | N6 | C7 | 106.2° | 106.9° |
| C2 | N6 | N14 | 125.9° | 133.5° |
| C9 | C7 | N6 | 107.1° | 106.3° |
| C9 | C7 | C19 | 135.3° | 134.2° |
| C7 | C9 | H9 | 125.6° | 126.3° |
| C7 | N6 | N14 | 127.9° | 119.6° |
| N6 | C7 | C19 | 117.6° | 119.4° |
| N6 | N14 | C21 | 111.9° | 120.6° |
| C7 | C19 | C22 | 119.6° | 118.9° |
| C7 | C19 | H10 | 120.2° | 120.5° |
| N14 | C21 | C22 | 127.1° | 121.2° |
| N14 | C21 | H12 | 116.4° | 119.4° |
| C19 | C22 | C21 | 115.8° | 120.2° |
| C22 | C19 | H10 | 120.2° | 120.6° |
| C19 | C22 | H11 | 122.1° | 119.9° |
| C21 | C22 | H11 | 122.1° | 120.0° |
| C22 | C21 | H12 | 116.5° | 119.3° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H15 | 109.5° | 109.4° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C17 | C16 | H4 | 180.0° | 179.7° |
| C17 | C15 | C10 | H5 | 180.0° | 179.9° |
| C15 | C17 | C16 | C20 | 179.6° | 180.0° |
| C15 | C17 | C16 | C12 | 0.0° | 0.0° |
| C17 | C15 | C10 | N5 | 179.8° | 180.0° |
| C17 | C15 | C10 | C8 | 0.1° | 0.1° |
| C16 | C17 | C15 | C10 | 0.0° | 0.1° |
| C17 | C16 | C20 | C12 | 179.6° | 180.0° |
| C17 | C16 | C12 | C8 | 0.1° | 0.0° |
| C16 | C17 | C15 | H5 | 180.0° | 180.0° |
| C17 | C16 | C12 | H8 | 179.9° | 180.0° |
| C17 | C16 | C20 | H13 | 89.8° | 89.9° |
| C17 | C16 | C20 | H14 | 150.2° | 150.0° |
| C17 | C16 | C20 | H15 | 30.2° | 30.0° |
| C15 | C10 | N5 | C8 | 179.8° | 179.9° |
| C15 | C10 | N5 | C18 | 10.1° | 0.0° |
| C15 | C10 | N5 | C1 | 179.7° | 180.0° |
| C15 | C10 | C8 | C12 | 0.1° | 0.0° |
| C15 | C10 | C8 | N4 | 180.0° | 179.9° |
| C10 | C15 | C17 | H4 | 180.0° | 179.7° |
| C25 | C26 | C27 | H3 | 180.0° | 180.0° |
| C26 | C25 | C24 | H1 | 180.0° | 179.7° |
| C25 | C26 | C27 | C18 | 0.0° | 0.5° |
| C26 | C25 | C24 | C23 | 0.1° | 0.3° |
| C26 | C25 | C24 | H2 | 179.9° | 179.8° |
| C25 | C26 | C27 | H7 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C26 | C27 | C18 | H7 | 180.0° | 179.5° |
| C26 | C27 | C18 | C23 | 0.1° | 0.7° |
| C26 | C27 | C18 | N5 | 179.0° | 179.9° |
| C27 | C26 | C25 | H1 | 179.9° | 179.7° |
| C25 | C24 | C23 | H2 | 180.0° | 180.0° |
| C25 | C24 | C23 | C18 | 0.1° | 0.1° |
| C24 | C25 | C26 | H3 | 179.9° | 180.0° |
| C25 | C24 | C23 | H6 | 180.0° | 180.0° |
| C20 | C16 | C12 | C8 | 179.6° | 180.0° |
| C20 | C16 | C17 | H4 | 0.4° | 0.3° |
| C20 | C16 | C12 | H8 | 0.3° | 0.0° |
| C16 | C20 | H13 | H14 | 120.0° | 120.1° |
| C16 | C20 | H13 | H15 | 120.0° | 119.9° |
| C16 | C20 | H14 | H15 | 120.0° | 120.0° |
| C27 | C18 | C23 | C24 | 0.1° | 0.4° |
| C27 | C18 | N5 | C10 | 113.4° | 64.9° |
| C27 | C18 | C23 | N5 | 179.1° | 179.3° |
| C27 | C18 | N5 | C1 | 78.5° | 115.0° |
| C18 | C27 | C26 | H3 | 180.0° | 179.5° |
| C27 | C18 | C23 | H6 | 179.9° | 179.5° |
| C16 | C12 | C8 | C10 | 0.1° | 0.0° |
| C16 | C12 | C8 | H8 | 180.0° | 180.0° |
| C16 | C12 | C8 | N4 | 180.0° | 180.0° |
| C12 | C16 | C17 | H4 | 180.0° | 179.7° |
| C12 | C16 | C20 | H13 | 89.8° | 90.1° |
| C12 | C16 | C20 | H14 | 30.2° | 30.0° |
| C12 | C16 | C20 | H15 | 150.2° | 150.0° |
| C24 | C23 | C18 | H6 | 180.0° | 179.9° |
| C24 | C23 | C18 | N5 | 179.0° | 179.7° |
| C23 | C24 | C25 | H1 | 179.9° | 180.0° |
| C10 | N5 | C18 | C23 | 65.7° | 115.7° |
| C10 | N5 | C18 | C1 | 168.2° | 180.0° |
| N5 | C10 | C8 | C12 | 179.7° | 180.0° |
| N5 | C10 | C8 | N4 | 0.1° | 0.0° |
| C10 | N5 | C1 | N4 | 0.7° | 0.0° |
| C10 | N5 | C1 | C11 | 179.6° | 180.0° |
| N5 | C10 | C15 | H5 | 0.2° | 0.1° |
| C8 | C10 | N5 | C18 | 169.7° | 180.0° |
| C8 | C10 | N5 | C1 | 0.5° | 0.0° |
| C10 | C8 | C12 | N4 | 179.8° | 180.0° |
| C10 | C8 | N4 | C1 | 0.3° | 0.0° |
| C8 | C10 | C15 | H5 | 180.0° | 180.0° |
| C10 | C8 | C12 | H8 | 179.9° | 180.0° |
| C23 | C18 | N5 | C1 | 102.4° | 64.3° |
| C18 | C23 | C24 | H2 | 180.0° | 180.0° |
| C23 | C18 | C27 | H7 | 179.9° | 179.8° |
| C18 | N5 | C1 | N4 | 169.3° | 179.9° |
| C18 | N5 | C1 | C11 | 10.4° | 0.0° |
| N5 | C18 | C23 | H6 | 1.0° | 0.2° |
| N5 | C18 | C27 | H7 | 1.0° | 0.5° |
| N5 | C1 | N4 | C8 | 0.6° | 0.0° |
| N5 | C1 | N4 | C11 | 179.7° | 179.9° |
| N5 | C1 | C11 | C13 | 148.8° | 90.1° |
| N5 | C1 | C11 | H18 | 91.6° | 29.9° |
| N5 | C1 | C11 | H19 | 29.1° | 150.0° |
| C12 | C8 | N4 | C1 | 179.8° | 180.0° |
| C8 | N4 | C1 | C11 | 179.7° | 180.0° |
| N4 | C8 | C12 | H8 | 0.0° | 0.0° |
| N4 | C1 | C11 | C13 | 31.6° | 90.0° |
| N4 | C1 | C11 | H18 | 88.1° | 150.0° |
| N4 | C1 | C11 | H19 | 151.2° | 29.9° |
| C1 | C11 | C13 | H18 | 119.7° | 120.0° |
| C1 | C11 | C13 | H19 | 119.6° | 120.0° |
| C1 | C11 | C13 | C2 | 162.9° | NaN° |
| C1 | C11 | C13 | H16 | 42.5° | 60.0° |
| C1 | C11 | C13 | H17 | 76.7° | 59.9° |
| C1 | C11 | H18 | H19 | 121.1° | 120.0° |
| C11 | C13 | C2 | H16 | 120.4° | 120.0° |
| C11 | C13 | C2 | H17 | 120.5° | 120.0° |
| C11 | C13 | C2 | N3 | 78.4° | 90.5° |
| C11 | C13 | C2 | N6 | 101.2° | 90.0° |
| C11 | C13 | H16 | H17 | 118.6° | 119.9° |
| C13 | C11 | H18 | H19 | 121.1° | 120.0° |
| C13 | C2 | N3 | N6 | 179.7° | 179.5° |
| C13 | C2 | N3 | C9 | 179.6° | 179.8° |
| C13 | C2 | N6 | C7 | 179.8° | 180.0° |
| C13 | C2 | N6 | N14 | 0.7° | 0.6° |
| C2 | C13 | H16 | H17 | 118.6° | 120.1° |
| C2 | C13 | C11 | H18 | 77.5° | 60.0° |
| C2 | C13 | C11 | H19 | 43.3° | 60.0° |
| C2 | N3 | C9 | C7 | 0.2° | 0.0° |
| N3 | C2 | N6 | C7 | 0.1° | 0.5° |
| N3 | C2 | N6 | N14 | 179.0° | 179.9° |
| C2 | N3 | C9 | H9 | 179.9° | 179.7° |
| N3 | C2 | C13 | H16 | 42.0° | 29.5° |
| N3 | C2 | C13 | H17 | 161.1° | 149.5° |
| C9 | N3 | C2 | N6 | 0.0° | 0.3° |
| N3 | C9 | C7 | H9 | 180.0° | 179.8° |
| N3 | C9 | C7 | N6 | 0.2° | 0.2° |
| N3 | C9 | C7 | C19 | 179.7° | 179.7° |
| C2 | N6 | C7 | C9 | 0.2° | 0.4° |
| C2 | N6 | C7 | N14 | 179.1° | 179.5° |
| C2 | N6 | C7 | C19 | 179.8° | 179.5° |
| C2 | N6 | N14 | C21 | 179.6° | 179.4° |
| N6 | C2 | C13 | H16 | 138.3° | 150.0° |
| N6 | C2 | C13 | H17 | 19.2° | 30.0° |
| C9 | C7 | N6 | C19 | 179.6° | 180.0° |
| C9 | C7 | N6 | N14 | 178.9° | 180.0° |
| C9 | C7 | C19 | C22 | 179.2° | 180.0° |
| C9 | C7 | C19 | H10 | 0.8° | 0.0° |
| C7 | N6 | N14 | C21 | 0.7° | 0.0° |
| N6 | C7 | C19 | C22 | 0.3° | 0.0° |
| N6 | C7 | C9 | H9 | 179.8° | 180.0° |
| N6 | C7 | C19 | H10 | 179.7° | 180.0° |
| N14 | N6 | C7 | C19 | 0.7° | 0.0° |
| N6 | N14 | C21 | C22 | 0.3° | 0.1° |
| N6 | N14 | C21 | H12 | 179.7° | 180.0° |
| C7 | C19 | C22 | H10 | 180.0° | 180.0° |
| C7 | C19 | C22 | C21 | 0.1° | 0.0° |
| C19 | C7 | C9 | H9 | 0.3° | 0.0° |
| C7 | C19 | C22 | H11 | 179.9° | 179.9° |
| N14 | C21 | C22 | C19 | 0.1° | 0.0° |
| N14 | C21 | C22 | H12 | 180.0° | 180.0° |
| N14 | C21 | C22 | H11 | 179.9° | 180.0° |
| C19 | C22 | C21 | H11 | 180.0° | 179.9° |
| C19 | C22 | C21 | H12 | 179.9° | 180.0° |
| C21 | C22 | C19 | H10 | 179.9° | 180.0° |
| H1 | C25 | C24 | H2 | 0.1° | 0.0° |
| H1 | C25 | C26 | H3 | 0.1° | 0.2° |
| H2 | C24 | C23 | H6 | 0.0° | 0.0° |
| H3 | C26 | C27 | H7 | 0.0° | 0.0° |
| H4 | C17 | C15 | H5 | 0.0° | 0.3° |
| H10 | C19 | C22 | H11 | 0.1° | 0.1° |
| H11 | C22 | C21 | H12 | 0.1° | 0.1° |
| H13 | C20 | H14 | H15 | 120.0° | 120.0° |
| H16 | C13 | C11 | H18 | 162.1° | 60.0° |
| H16 | C13 | C11 | H19 | 77.2° | 180.0° |
| H17 | C13 | C11 | H18 | 43.0° | 180.0° |
| H17 | C13 | C11 | H19 | 163.7° | 60.0° |
