JML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.47Å | 1.48Å | |
| C2 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | N6 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.51Å | |
| C3 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.34Å | 1.33Å | |
| C4 | O10 | doub | 1.22Å | 1.22Å | |
| C5 | N11 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| N6 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | C14 | sing | 1.51Å | 1.54Å | |
| C7 | C15 | sing | 1.53Å | 1.55Å | |
| C7 | C16 | sing | 1.53Å | 1.55Å | |
| C8 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| N9 | C14 | sing | 1.34Å | 1.36Å | |
| N11 | C13 | doub | 1.30Å | 1.33Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.51Å | |
| C14 | O18 | doub | 1.21Å | 1.22Å | |
| C17 | C19 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å | |
| N9 | H12 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 118.2° | 119.2° |
| C2 | C1 | C4 | 120.1° | 121.2° |
| C1 | C2 | C5 | 121.5° | 119.7° |
| C1 | C2 | N6 | 131.5° | 134.1° |
| C3 | C1 | C4 | 121.7° | 119.6° |
| C1 | C3 | C7 | 116.9° | 117.9° |
| C1 | C3 | C8 | 120.5° | 120.8° |
| C1 | C4 | N9 | 121.6° | 122.3° |
| C1 | C4 | O10 | 121.4° | 118.8° |
| C5 | C2 | N6 | 107.1° | 106.2° |
| C2 | C5 | N11 | 106.0° | 106.9° |
| C2 | C5 | C12 | 119.3° | 119.8° |
| C2 | N6 | C13 | 107.3° | 107.4° |
| C2 | N6 | H11 | 126.3° | 126.3° |
| C7 | C3 | C8 | 122.6° | 121.3° |
| C3 | C7 | C14 | 116.7° | 117.3° |
| C3 | C7 | C15 | 109.4° | 107.6° |
| C3 | C7 | C16 | 104.9° | 108.1° |
| C3 | C8 | C12 | 122.4° | 120.4° |
| C3 | C8 | H1 | 118.8° | 119.8° |
| N9 | C4 | O10 | 117.0° | 118.9° |
| C4 | N9 | C14 | 122.6° | 123.1° |
| C4 | N9 | H12 | 118.7° | 118.4° |
| N11 | C5 | C12 | 134.6° | 133.3° |
| C5 | N11 | C13 | 109.6° | 109.5° |
| C5 | C12 | C8 | 118.1° | 120.1° |
| C5 | C12 | H14 | 121.0° | 120.0° |
| N6 | C13 | N11 | 110.0° | 110.1° |
| N6 | C13 | C17 | 122.8° | 125.0° |
| C13 | N6 | H11 | 126.3° | 126.3° |
| C14 | C7 | C15 | 111.0° | 107.9° |
| C14 | C7 | C16 | 104.5° | 107.8° |
| C7 | C14 | N9 | 120.4° | 119.7° |
| C7 | C14 | O18 | 121.3° | 120.1° |
| C15 | C7 | C16 | 109.9° | 107.7° |
| C7 | C15 | H2 | 109.5° | 109.5° |
| C7 | C15 | H3 | 109.5° | 109.5° |
| C7 | C15 | H4 | 109.5° | 109.5° |
| C7 | C16 | H15 | 109.5° | 109.5° |
| C7 | C16 | H16 | 109.5° | 109.5° |
| C7 | C16 | H17 | 109.5° | 109.5° |
| C12 | C8 | H1 | 118.8° | 119.8° |
| C8 | C12 | H14 | 120.9° | 120.0° |
| N9 | C14 | O18 | 118.2° | 120.2° |
| C14 | N9 | H12 | 118.7° | 118.5° |
| N11 | C13 | C17 | 127.2° | 125.0° |
| C13 | C17 | C19 | 113.2° | 109.5° |
| C13 | C17 | H5 | 108.5° | 109.4° |
| C13 | C17 | H6 | 108.5° | 109.5° |
| C17 | C19 | C20 | 119.8° | 120.0° |
| C17 | C19 | C21 | 120.4° | 120.0° |
| C19 | C17 | H5 | 108.5° | 109.5° |
| C19 | C17 | H6 | 108.5° | 109.5° |
| C20 | C19 | C21 | 119.8° | 120.0° |
| C19 | C20 | C22 | 120.0° | 120.0° |
| C19 | C20 | H7 | 120.0° | 120.0° |
| C19 | C21 | C23 | 120.5° | 120.0° |
| C19 | C21 | H8 | 119.7° | 120.0° |
| C20 | C22 | C24 | 119.8° | 120.0° |
| C22 | C20 | H7 | 120.0° | 120.0° |
| C20 | C22 | H9 | 120.1° | 120.0° |
| C21 | C23 | C24 | 119.4° | 120.0° |
| C23 | C21 | H8 | 119.8° | 120.0° |
| C21 | C23 | H18 | 120.3° | 120.0° |
| C22 | C24 | C23 | 120.5° | 120.0° |
| C24 | C22 | H9 | 120.1° | 120.0° |
| C22 | C24 | H10 | 119.8° | 120.0° |
| C23 | C24 | H10 | 119.7° | 120.0° |
| C24 | C23 | H18 | 120.3° | 120.0° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H2 | C15 | H4 | 109.4° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.4° |
| H15 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 177.7° | 180.0° |
| C1 | C2 | C5 | N6 | 180.0° | 179.9° |
| C2 | C1 | C3 | C7 | 179.6° | 180.0° |
| C2 | C1 | C3 | C8 | 2.7° | 0.1° |
| C2 | C1 | C4 | N9 | 178.0° | 180.0° |
| C2 | C1 | C4 | O10 | 1.4° | 0.3° |
| C1 | C2 | C5 | N11 | 179.5° | 179.9° |
| C1 | C2 | C5 | C12 | 0.4° | 0.1° |
| C1 | C2 | N6 | C13 | 179.3° | 180.0° |
| C1 | C2 | N6 | H11 | 0.7° | 0.1° |
| C3 | C1 | C2 | C5 | 1.9° | 0.0° |
| C3 | C1 | C2 | N6 | 178.1° | 180.0° |
| C1 | C3 | C7 | C8 | 176.8° | 179.9° |
| C3 | C1 | C4 | N9 | 0.4° | 0.0° |
| C3 | C1 | C4 | O10 | 179.0° | 179.7° |
| C1 | C3 | C7 | C14 | 4.3° | 0.1° |
| C1 | C3 | C7 | C15 | 131.4° | 121.9° |
| C1 | C3 | C7 | C16 | 110.7° | 122.0° |
| C1 | C3 | C8 | C12 | 2.0° | 0.1° |
| C1 | C3 | C8 | H1 | 178.0° | 180.0° |
| C4 | C1 | C2 | C5 | 179.6° | 180.0° |
| C4 | C1 | C2 | N6 | 0.4° | 0.1° |
| C4 | C1 | C3 | C7 | 2.8° | 0.0° |
| C4 | C1 | C3 | C8 | 179.6° | 179.9° |
| C1 | C4 | N9 | O10 | 179.4° | 179.7° |
| C1 | C4 | N9 | C14 | 0.3° | 0.2° |
| C1 | C4 | N9 | H12 | 179.7° | 179.7° |
| C2 | C5 | N11 | C12 | 179.9° | 180.0° |
| C5 | C2 | N6 | C13 | 0.7° | 0.0° |
| C2 | C5 | C12 | C8 | 0.4° | 0.1° |
| C2 | C5 | N11 | C13 | 0.1° | 0.1° |
| C5 | C2 | N6 | H11 | 179.3° | 180.0° |
| C2 | C5 | C12 | H14 | 179.6° | 180.0° |
| N6 | C2 | C5 | N11 | 0.4° | 0.0° |
| N6 | C2 | C5 | C12 | 179.6° | 180.0° |
| C2 | N6 | C13 | H11 | 180.0° | 180.0° |
| C2 | N6 | C13 | N11 | 0.6° | 0.1° |
| C2 | N6 | C13 | C17 | 179.0° | 180.0° |
| C3 | C7 | C14 | C15 | 126.3° | 121.6° |
| C3 | C7 | C14 | C16 | 115.3° | 122.3° |
| C3 | C7 | C15 | C16 | 114.7° | 116.3° |
| C7 | C3 | C8 | C12 | 178.7° | 179.9° |
| C3 | C7 | C14 | N9 | 3.8° | 0.3° |
| C3 | C7 | C14 | O18 | 178.3° | 179.9° |
| C7 | C3 | C8 | H1 | 1.3° | 0.1° |
| C3 | C7 | C15 | H2 | 180.0° | 67.5° |
| C3 | C7 | C15 | H3 | 60.0° | 52.5° |
| C3 | C7 | C15 | H4 | 60.0° | 172.5° |
| C3 | C7 | C16 | H15 | 180.0° | 172.1° |
| C3 | C7 | C16 | H16 | 60.0° | 52.2° |
| C3 | C7 | C16 | H17 | 60.0° | 67.8° |
| C3 | C8 | C12 | C5 | 0.4° | 0.1° |
| C8 | C3 | C7 | C14 | 178.9° | 179.9° |
| C8 | C3 | C7 | C15 | 51.8° | 58.1° |
| C8 | C3 | C7 | C16 | 66.1° | 57.9° |
| C3 | C8 | C12 | H1 | 180.0° | 179.9° |
| C3 | C8 | C12 | H14 | 179.6° | 180.0° |
| C4 | N9 | C14 | C7 | 1.5° | 0.3° |
| C4 | N9 | C14 | H12 | 180.0° | 179.9° |
| C4 | N9 | C14 | O18 | 179.4° | 179.9° |
| O10 | C4 | N9 | C14 | 179.7° | 179.9° |
| O10 | C4 | N9 | H12 | 0.2° | 0.0° |
| C5 | N11 | C13 | N6 | 0.4° | 0.1° |
| N11 | C5 | C12 | C8 | 179.7° | 179.9° |
| C5 | N11 | C13 | C17 | 179.3° | 180.0° |
| N11 | C5 | C12 | H14 | 0.3° | 0.0° |
| C5 | C12 | C8 | H14 | 180.0° | 179.9° |
| C12 | C5 | N11 | C13 | 180.0° | 179.9° |
| C5 | C12 | C8 | H1 | 179.6° | 180.0° |
| N6 | C13 | N11 | C17 | 179.7° | 179.9° |
| N6 | C13 | C17 | C19 | 85.2° | 125.0° |
| N6 | C13 | C17 | H5 | 35.3° | 115.0° |
| N6 | C13 | C17 | H6 | 154.2° | 4.9° |
| C14 | C7 | C15 | C16 | 115.1° | 116.2° |
| C7 | C14 | N9 | O18 | 177.9° | 179.7° |
| C14 | C7 | C15 | H2 | 49.8° | 60.0° |
| C14 | C7 | C15 | H3 | 70.2° | 180.0° |
| C14 | C7 | C15 | H4 | 169.8° | 60.0° |
| C7 | C14 | N9 | H12 | 178.5° | 179.6° |
| C14 | C7 | C16 | H15 | 56.7° | 60.1° |
| C14 | C7 | C16 | H16 | 176.7° | 180.0° |
| C14 | C7 | C16 | H17 | 63.3° | 60.0° |
| C15 | C7 | C14 | N9 | 130.1° | 121.9° |
| C15 | C7 | C14 | O18 | 52.0° | 58.3° |
| C7 | C15 | H2 | H3 | 120.0° | 120.0° |
| C7 | C15 | H2 | H4 | 120.0° | 120.1° |
| C7 | C15 | H3 | H4 | 120.0° | 120.1° |
| C15 | C7 | C16 | H15 | 62.4° | 56.1° |
| C15 | C7 | C16 | H16 | 57.6° | 63.8° |
| C15 | C7 | C16 | H17 | 177.6° | 176.2° |
| C16 | C7 | C14 | N9 | 111.4° | 122.0° |
| C16 | C7 | C14 | O18 | 66.4° | 57.8° |
| C16 | C7 | C15 | H2 | 65.3° | 176.2° |
| C16 | C7 | C15 | H3 | 174.7° | 63.9° |
| C16 | C7 | C15 | H4 | 54.7° | 56.2° |
| C7 | C16 | H15 | H16 | 120.0° | 120.0° |
| C7 | C16 | H15 | H17 | 120.0° | 120.1° |
| C7 | C16 | H16 | H17 | 120.0° | 120.0° |
| N11 | C13 | C17 | C19 | 95.1° | 54.9° |
| N11 | C13 | C17 | H5 | 144.3° | 65.1° |
| N11 | C13 | C17 | H6 | 25.4° | 175.0° |
| N11 | C13 | N6 | H11 | 179.3° | 180.0° |
| C13 | C17 | C19 | H5 | 120.6° | 120.0° |
| C13 | C17 | C19 | H6 | 120.5° | 120.1° |
| C13 | C17 | C19 | C20 | 103.4° | 90.0° |
| C13 | C17 | C19 | C21 | 77.6° | 90.1° |
| C13 | C17 | H5 | H6 | 118.3° | 120.0° |
| C17 | C13 | N6 | H11 | 1.0° | 0.1° |
| O18 | C14 | N9 | H12 | 0.6° | 0.2° |
| C17 | C19 | C20 | C21 | 179.0° | 179.9° |
| C17 | C19 | C20 | C22 | 179.8° | 180.0° |
| C17 | C19 | C21 | C23 | 179.9° | 179.5° |
| C19 | C17 | H5 | H6 | 118.3° | 120.0° |
| C17 | C19 | C20 | H7 | 0.2° | 0.2° |
| C17 | C19 | C21 | H8 | 0.1° | 0.3° |
| C19 | C20 | C22 | H7 | 180.0° | 179.8° |
| C20 | C19 | C21 | C23 | 1.2° | 0.6° |
| C19 | C20 | C22 | C24 | 0.7° | 0.2° |
| C20 | C19 | C17 | H5 | 17.1° | 30.0° |
| C20 | C19 | C17 | H6 | 136.0° | 149.9° |
| C20 | C19 | C21 | H8 | 178.8° | 179.8° |
| C19 | C20 | C22 | H9 | 179.3° | 179.8° |
| C21 | C19 | C20 | C22 | 1.2° | 0.1° |
| C19 | C21 | C23 | H8 | 180.0° | 179.2° |
| C19 | C21 | C23 | C24 | 0.5° | 0.8° |
| C21 | C19 | C17 | H5 | 161.8° | 149.9° |
| C21 | C19 | C17 | H6 | 42.9° | 30.0° |
| C21 | C19 | C20 | H7 | 178.8° | 179.7° |
| C19 | C21 | C23 | H18 | 179.5° | 179.9° |
| C20 | C22 | C24 | H9 | 180.0° | 180.0° |
| C20 | C22 | C24 | C23 | 0.1° | 0.0° |
| C20 | C22 | C24 | H10 | 180.0° | 180.0° |
| C21 | C23 | C24 | C22 | 0.0° | 0.5° |
| C21 | C23 | C24 | H18 | 180.0° | 179.2° |
| C21 | C23 | C24 | H10 | 180.0° | 179.5° |
| C22 | C24 | C23 | H10 | 180.0° | 180.0° |
| C24 | C22 | C20 | H7 | 179.3° | 180.0° |
| C22 | C24 | C23 | H18 | 180.0° | 179.7° |
| C24 | C23 | C21 | H8 | 179.4° | 180.0° |
| C23 | C24 | C22 | H9 | 179.9° | 180.0° |
| H1 | C8 | C12 | H14 | 0.4° | 0.1° |
| H2 | C15 | H3 | H4 | 120.0° | 119.9° |
| H7 | C20 | C22 | H9 | 0.7° | 0.0° |
| H8 | C21 | C23 | H18 | 0.5° | 0.8° |
| H9 | C22 | C24 | H10 | 0.1° | 0.0° |
| H10 | C24 | C23 | H18 | 0.0° | 0.3° |
| H15 | C16 | H16 | H17 | 120.0° | 119.9° |
