MQ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.36Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | N6 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.41Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| N6 | N7 | doub | 1.28Å | 1.33Å | Aromatic |
| C9 | N11 | sing | 1.38Å | 1.44Å | |
| C9 | C8 | doub | 1.40Å | 1.45Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| N7 | C8 | sing | 1.34Å | 1.36Å | Aromatic |
| C23 | C15 | sing | 1.51Å | 1.54Å | |
| C23 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C20 | sing | 1.43Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C13 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | N19 | trip | 1.14Å | 1.16Å | |
| C16 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N11 | H5 | sing | 1.01Å | 1.00Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 119.8° | 121.1° |
| C3 | C2 | C1 | 120.3° | 120.9° |
| C3 | C2 | H2 | 119.8° | 119.6° |
| C2 | C3 | H3 | 120.1° | 119.5° |
| C3 | C4 | C5 | 119.8° | 119.7° |
| C4 | C3 | H3 | 120.1° | 119.5° |
| C3 | C4 | H4 | 120.1° | 120.1° |
| C2 | C1 | C10 | 120.5° | 119.5° |
| C2 | C1 | H1 | 119.7° | 120.3° |
| C1 | C2 | H2 | 119.9° | 119.6° |
| C4 | C5 | C10 | 121.2° | 119.0° |
| C4 | C5 | N6 | 118.5° | 121.6° |
| C5 | C4 | H4 | 120.1° | 120.2° |
| C1 | C10 | C5 | 118.3° | 119.9° |
| C1 | C10 | C9 | 122.8° | 122.0° |
| C10 | C1 | H1 | 119.8° | 120.2° |
| C10 | C5 | N6 | 120.3° | 119.4° |
| C5 | C10 | C9 | 118.8° | 118.1° |
| C5 | N6 | N7 | 121.7° | 122.0° |
| C10 | C9 | N11 | 118.3° | 121.4° |
| C10 | C9 | C8 | 117.6° | 117.2° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C25 | C24 | C23 | 120.8° | 120.0° |
| C25 | C24 | H16 | 119.6° | 120.0° |
| C24 | C25 | H17 | 120.0° | 120.1° |
| C25 | C26 | C27 | 119.7° | 120.0° |
| C26 | C25 | H17 | 120.0° | 120.0° |
| C25 | C26 | H18 | 120.1° | 120.0° |
| C24 | C23 | C15 | 120.0° | 120.0° |
| C24 | C23 | C28 | 118.9° | 120.0° |
| C23 | C24 | H16 | 119.6° | 120.0° |
| N6 | N7 | C8 | 122.2° | 123.2° |
| N11 | C9 | C8 | 124.1° | 121.4° |
| C9 | N11 | C12 | 125.5° | 111.0° |
| C9 | N11 | H5 | 105.3° | 111.0° |
| C9 | C8 | N7 | 119.3° | 120.1° |
| C9 | C8 | C20 | 125.2° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.0° |
| C27 | C26 | H18 | 120.2° | 120.0° |
| C26 | C27 | H19 | 120.0° | 120.0° |
| N11 | C12 | C13 | 117.8° | 109.5° |
| C12 | N11 | H5 | 105.4° | 110.9° |
| N11 | C12 | H6 | 107.3° | 109.4° |
| N11 | C12 | H7 | 107.3° | 109.5° |
| N7 | C8 | C20 | 115.6° | 119.9° |
| C15 | C23 | C28 | 121.1° | 120.0° |
| C23 | C15 | C13 | 114.4° | 109.5° |
| C23 | C15 | C16 | 106.1° | 109.5° |
| C23 | C15 | H10 | 107.2° | 109.5° |
| C23 | C28 | C27 | 120.6° | 120.0° |
| C23 | C28 | H20 | 119.7° | 120.0° |
| C8 | C20 | N19 | 179.3° | 180.0° |
| C12 | C13 | C15 | 114.7° | 109.5° |
| C13 | C12 | H6 | 107.3° | 109.5° |
| C13 | C12 | H7 | 107.4° | 109.5° |
| C12 | C13 | H8 | 108.1° | 109.5° |
| C12 | C13 | H9 | 108.2° | 109.5° |
| C28 | C27 | H19 | 120.0° | 120.0° |
| C27 | C28 | H20 | 119.7° | 120.0° |
| C13 | C15 | C16 | 114.1° | 109.4° |
| C15 | C13 | H8 | 108.2° | 109.4° |
| C15 | C13 | H9 | 108.2° | 109.5° |
| C13 | C15 | H10 | 107.2° | 109.4° |
| C15 | C16 | C17 | 118.3° | 120.0° |
| C15 | C16 | C22 | 122.8° | 120.0° |
| C16 | C15 | H10 | 107.4° | 109.5° |
| C16 | C17 | C18 | 120.8° | 120.0° |
| C17 | C16 | C22 | 118.9° | 120.0° |
| C16 | C17 | H11 | 119.6° | 120.0° |
| C17 | C18 | C19 | 119.6° | 120.0° |
| C18 | C17 | H11 | 119.6° | 120.0° |
| C17 | C18 | H12 | 120.2° | 120.0° |
| C16 | C22 | C21 | 120.2° | 120.0° |
| C16 | C22 | H15 | 119.9° | 120.0° |
| C18 | C19 | C21 | 119.8° | 120.0° |
| C19 | C18 | H12 | 120.2° | 120.0° |
| C18 | C19 | H13 | 120.1° | 120.0° |
| C22 | C21 | C19 | 120.7° | 120.0° |
| C22 | C21 | H14 | 119.7° | 120.0° |
| C21 | C22 | H15 | 119.9° | 120.0° |
| C21 | C19 | H13 | 120.1° | 120.0° |
| C19 | C21 | H14 | 119.6° | 120.0° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C3 | C2 | C1 | C10 | 1.1° | 0.0° |
| C3 | C2 | C1 | H1 | 178.9° | 179.7° |
| C2 | C3 | C4 | H4 | 178.7° | 180.0° |
| C4 | C3 | C2 | C1 | 1.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C10 | 1.2° | 0.0° |
| C3 | C4 | C5 | N6 | 178.2° | 180.0° |
| C4 | C3 | C2 | H2 | 178.7° | 180.0° |
| C2 | C1 | C10 | H1 | 180.0° | 179.8° |
| C2 | C1 | C10 | C5 | 1.0° | 0.0° |
| C2 | C1 | C10 | C9 | 178.7° | 180.0° |
| C1 | C2 | C3 | H3 | 178.8° | 180.0° |
| C4 | C5 | C10 | C1 | 1.0° | 0.0° |
| C4 | C5 | C10 | N6 | 179.4° | 180.0° |
| C4 | C5 | C10 | C9 | 178.8° | 179.9° |
| C4 | C5 | N6 | N7 | 178.7° | 179.9° |
| C5 | C4 | C3 | H3 | 178.7° | 180.0° |
| C1 | C10 | C5 | C9 | 177.8° | 179.9° |
| C1 | C10 | C5 | N6 | 178.4° | 180.0° |
| C1 | C10 | C9 | N11 | 0.3° | 0.1° |
| C1 | C10 | C9 | C8 | 179.6° | 180.0° |
| C10 | C1 | C2 | H2 | 178.9° | 179.9° |
| C10 | C5 | N6 | N7 | 1.9° | 0.0° |
| C5 | C10 | C9 | N11 | 178.0° | 180.0° |
| C5 | C10 | C9 | C8 | 1.9° | 0.0° |
| C5 | C10 | C1 | H1 | 179.0° | 179.7° |
| C10 | C5 | C4 | H4 | 178.8° | 179.9° |
| N6 | C5 | C10 | C9 | 0.6° | 0.0° |
| C5 | N6 | N7 | C8 | 2.9° | 0.0° |
| N6 | C5 | C4 | H4 | 1.8° | 0.1° |
| C10 | C9 | N11 | C8 | 180.0° | 179.9° |
| C10 | C9 | N11 | C12 | 176.0° | 120.0° |
| C10 | C9 | C8 | N7 | 1.0° | 0.0° |
| C10 | C9 | C8 | C20 | 179.2° | 180.0° |
| C9 | C10 | C1 | H1 | 1.3° | 0.2° |
| C10 | C9 | N11 | H5 | 61.8° | 3.9° |
| C24 | C25 | C26 | H17 | 180.0° | 180.0° |
| C25 | C24 | C23 | H16 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C25 | C24 | C23 | C15 | 179.6° | 180.0° |
| C25 | C24 | C23 | C28 | 0.7° | 0.3° |
| C24 | C25 | C26 | H18 | 179.8° | 179.9° |
| C26 | C25 | C24 | C23 | 0.3° | 0.1° |
| C25 | C26 | C27 | H18 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.4° | 0.3° |
| C26 | C25 | C24 | H16 | 179.7° | 179.9° |
| C25 | C26 | C27 | H19 | 179.6° | 180.0° |
| C24 | C23 | C15 | C28 | 179.7° | 179.7° |
| C24 | C23 | C28 | C27 | 0.5° | 0.6° |
| C24 | C23 | C15 | C13 | 122.8° | 51.8° |
| C24 | C23 | C15 | C16 | 110.5° | 68.2° |
| C24 | C23 | C15 | H10 | 4.1° | 171.7° |
| C23 | C24 | C25 | H17 | 179.7° | 180.0° |
| C24 | C23 | C28 | H20 | 179.4° | 179.7° |
| N6 | N7 | C8 | C9 | 1.4° | 0.0° |
| N6 | N7 | C8 | C20 | 178.4° | 180.0° |
| C9 | N11 | C12 | H5 | 122.1° | 124.0° |
| N11 | C9 | C8 | N7 | 178.9° | 180.0° |
| N11 | C9 | C8 | C20 | 0.8° | 0.0° |
| C9 | N11 | C12 | C13 | 93.8° | 180.0° |
| C9 | N11 | C12 | H6 | 145.0° | 60.0° |
| C9 | N11 | C12 | H7 | 27.4° | 60.0° |
| C8 | C9 | N11 | C12 | 4.0° | 60.1° |
| C9 | C8 | N7 | C20 | 179.8° | 180.0° |
| C9 | C8 | C20 | N19 | 152.6° | 16.2° |
| C8 | C9 | N11 | H5 | 118.2° | 176.0° |
| C26 | C27 | C28 | C23 | 0.0° | 0.5° |
| C26 | C27 | C28 | H19 | 180.0° | 179.7° |
| C27 | C26 | C25 | H17 | 179.8° | 180.0° |
| C26 | C27 | C28 | H20 | 179.9° | 179.7° |
| N11 | C12 | C13 | H6 | 121.2° | 119.9° |
| N11 | C12 | C13 | H7 | 121.2° | 120.1° |
| N11 | C12 | C13 | C15 | 35.9° | 180.0° |
| N11 | C12 | H6 | H7 | 116.2° | 120.0° |
| N11 | C12 | C13 | H8 | 156.7° | 60.1° |
| N11 | C12 | C13 | H9 | 84.9° | 60.0° |
| N7 | C8 | C20 | N19 | 27.2° | 163.8° |
| C23 | C15 | C13 | C12 | 72.1° | 175.0° |
| C15 | C23 | C28 | C27 | 179.8° | 179.7° |
| C23 | C15 | C13 | C16 | 122.5° | 120.1° |
| C23 | C15 | C13 | H10 | 118.7° | 120.0° |
| C23 | C15 | C16 | H10 | 114.4° | 120.0° |
| C23 | C15 | C16 | C17 | 83.3° | 112.6° |
| C23 | C15 | C16 | C22 | 97.1° | 67.6° |
| C23 | C15 | C13 | H8 | 167.1° | 65.0° |
| C23 | C15 | C13 | H9 | 48.7° | 55.0° |
| C15 | C23 | C24 | H16 | 0.3° | 0.1° |
| C15 | C23 | C28 | H20 | 0.3° | 0.0° |
| C23 | C28 | C27 | H20 | 180.0° | 179.7° |
| C28 | C23 | C15 | C13 | 56.9° | 128.0° |
| C28 | C23 | C15 | C16 | 69.9° | 112.0° |
| C28 | C23 | C15 | H10 | 175.6° | 8.0° |
| C28 | C23 | C24 | H16 | 179.3° | 179.7° |
| C23 | C28 | C27 | H19 | 180.0° | 179.7° |
| C12 | C13 | C15 | H8 | 120.8° | 120.0° |
| C12 | C13 | C15 | H9 | 120.8° | 120.0° |
| C12 | C13 | C15 | C16 | 165.4° | 64.9° |
| C13 | C12 | N11 | H5 | 28.3° | 56.1° |
| C13 | C12 | H6 | H7 | 116.2° | 120.0° |
| C12 | C13 | H8 | H9 | 117.6° | 120.0° |
| C12 | C13 | C15 | H10 | 46.6° | 55.0° |
| C28 | C27 | C26 | H18 | 179.6° | 179.9° |
| C13 | C15 | C16 | H10 | 118.6° | 119.9° |
| C13 | C15 | C16 | C17 | 149.8° | 127.4° |
| C13 | C15 | C16 | C22 | 29.9° | 52.4° |
| C15 | C13 | C12 | H6 | 85.3° | 60.0° |
| C15 | C13 | C12 | H7 | 157.1° | 60.0° |
| C15 | C13 | H8 | H9 | 117.6° | 120.0° |
| C15 | C16 | C17 | C22 | 179.7° | 179.8° |
| C15 | C16 | C17 | C18 | 179.5° | 179.8° |
| C15 | C16 | C22 | C21 | 179.7° | 179.7° |
| C16 | C15 | C13 | H8 | 44.6° | 55.0° |
| C16 | C15 | C13 | H9 | 73.8° | 175.0° |
| C15 | C16 | C17 | H11 | 0.5° | 0.2° |
| C15 | C16 | C22 | H15 | 0.3° | 0.1° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.2° | 0.0° |
| C17 | C16 | C22 | C21 | 0.6° | 0.1° |
| C17 | C16 | C15 | H10 | 31.2° | 7.5° |
| C16 | C17 | C18 | H12 | 178.8° | 180.0° |
| C17 | C16 | C22 | H15 | 179.4° | 179.7° |
| C18 | C17 | C16 | C22 | 0.2° | 0.1° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C17 | C18 | C19 | C21 | 1.3° | 0.0° |
| C17 | C18 | C19 | H13 | 178.7° | 180.0° |
| C16 | C22 | C21 | H15 | 180.0° | 179.6° |
| C16 | C22 | C21 | C19 | 0.5° | 0.1° |
| C22 | C16 | C15 | H10 | 148.5° | 172.4° |
| C22 | C16 | C17 | H11 | 179.8° | 180.0° |
| C16 | C22 | C21 | H14 | 179.5° | 179.9° |
| C18 | C19 | C21 | C22 | 0.4° | 0.1° |
| C18 | C19 | C21 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | H11 | 178.8° | 180.0° |
| C18 | C19 | C21 | H14 | 179.6° | 180.0° |
| C22 | C21 | C19 | H14 | 180.0° | 179.9° |
| C22 | C21 | C19 | H13 | 179.6° | 179.9° |
| C21 | C19 | C18 | H12 | 178.7° | 180.0° |
| C19 | C21 | C22 | H15 | 179.5° | 179.7° |
| H1 | C1 | C2 | H2 | 1.1° | 0.3° |
| H2 | C2 | C3 | H3 | 1.2° | 0.0° |
| H3 | C3 | C4 | H4 | 1.3° | 0.0° |
| H5 | N11 | C12 | H6 | 92.9° | 176.0° |
| H5 | N11 | C12 | H7 | 149.5° | 64.0° |
| H6 | C12 | C13 | H8 | 35.5° | 180.0° |
| H6 | C12 | C13 | H9 | 154.0° | 60.0° |
| H7 | C12 | C13 | H8 | 82.1° | 60.0° |
| H7 | C12 | C13 | H9 | 36.3° | 180.0° |
| H8 | C13 | C15 | H10 | 74.1° | 175.0° |
| H9 | C13 | C15 | H10 | 167.4° | 65.0° |
| H11 | C17 | C18 | H12 | 1.2° | 0.1° |
| H12 | C18 | C19 | H13 | 1.3° | 0.0° |
| H13 | C19 | C21 | H14 | 0.4° | 0.0° |
| H14 | C21 | C22 | H15 | 0.5° | 0.3° |
| H16 | C24 | C25 | H17 | 0.3° | 0.1° |
| H17 | C25 | C26 | H18 | 0.2° | 0.1° |
| H18 | C26 | C27 | H19 | 0.4° | 0.1° |
| H19 | C27 | C28 | H20 | 0.0° | 0.0° |
