JDW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | N1 | doub | 1.34Å | 1.45Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| N1 | C11 | sing | 1.31Å | 1.44Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | N2 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| N2 | C13 | sing | 1.31Å | 1.41Å | Aromatic |
| N2 | C16 | doub | 1.34Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.42Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.41Å | Aromatic |
| C17 | C15 | doub | 1.41Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 120.2° | 120.9° |
| C6 | C5 | C4 | 120.5° | 121.1° |
| C6 | C5 | H4 | 119.7° | 119.5° |
| C5 | C6 | H5 | 119.9° | 119.5° |
| C6 | C7 | C8 | 120.4° | 119.6° |
| C7 | C6 | H5 | 119.9° | 119.6° |
| C6 | C7 | H6 | 119.8° | 120.2° |
| C5 | C4 | C3 | 119.5° | 119.8° |
| C5 | C4 | H3 | 120.3° | 120.1° |
| C4 | C5 | H4 | 119.7° | 119.4° |
| C7 | C8 | C9 | 119.0° | 121.4° |
| C7 | C8 | C3 | 122.9° | 119.6° |
| C8 | C7 | H6 | 119.8° | 120.2° |
| C4 | C3 | C8 | 116.4° | 119.1° |
| C4 | C3 | N1 | 123.1° | 121.1° |
| C3 | C4 | H3 | 120.3° | 120.1° |
| C9 | C8 | C3 | 118.1° | 119.0° |
| C8 | C9 | C10 | 120.5° | 118.2° |
| C8 | C9 | H24 | 119.8° | 120.9° |
| C8 | C3 | N1 | 120.5° | 119.8° |
| C9 | C10 | C11 | 124.9° | 119.9° |
| C9 | C10 | H7 | 117.6° | 120.0° |
| C10 | C9 | H24 | 119.8° | 120.9° |
| C3 | N1 | C11 | 119.9° | 121.4° |
| C3 | N1 | C2 | 120.0° | 119.3° |
| C10 | C11 | N1 | 116.2° | 121.7° |
| C10 | C11 | C12 | 123.3° | 119.1° |
| C11 | C10 | H7 | 117.6° | 120.0° |
| C11 | N1 | C2 | 120.0° | 119.3° |
| N1 | C11 | C12 | 120.5° | 119.2° |
| N1 | C2 | C1 | 110.4° | 109.4° |
| N1 | C2 | H1 | 109.2° | 109.5° |
| N1 | C2 | H2 | 109.2° | 109.5° |
| C11 | C12 | C13 | 113.4° | 109.5° |
| C11 | C12 | H10 | 108.5° | 109.5° |
| C11 | C12 | H11 | 108.5° | 109.4° |
| C1 | C2 | H1 | 109.2° | 109.5° |
| C1 | C2 | H2 | 109.2° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.4° | 109.5° |
| C23 | C22 | N2 | 109.8° | 109.4° |
| C23 | C22 | H19 | 109.4° | 109.5° |
| C23 | C22 | H20 | 109.4° | 109.5° |
| C22 | C23 | H21 | 109.5° | 109.5° |
| C22 | C23 | H22 | 109.5° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.4° |
| C22 | N2 | C13 | 119.9° | 119.3° |
| C22 | N2 | C16 | 120.1° | 119.3° |
| N2 | C22 | H19 | 109.4° | 109.5° |
| N2 | C22 | H20 | 109.4° | 109.5° |
| C12 | C13 | N2 | 119.2° | 119.2° |
| C12 | C13 | C14 | 120.7° | 119.1° |
| C13 | C12 | H10 | 108.5° | 109.5° |
| C13 | C12 | H11 | 108.5° | 109.5° |
| C13 | N2 | C16 | 120.0° | 121.3° |
| N2 | C13 | C14 | 120.2° | 121.7° |
| N2 | C16 | C21 | 123.4° | 121.0° |
| N2 | C16 | C17 | 119.7° | 119.9° |
| C13 | C14 | C15 | 120.6° | 119.9° |
| C13 | C14 | H9 | 119.7° | 120.0° |
| C16 | C21 | C20 | 120.0° | 119.7° |
| C21 | C16 | C17 | 116.9° | 119.1° |
| C16 | C21 | H18 | 120.0° | 120.2° |
| C21 | C20 | C19 | 121.6° | 121.1° |
| C21 | C20 | H17 | 119.2° | 119.4° |
| C20 | C21 | H18 | 120.0° | 120.1° |
| C16 | C17 | C15 | 119.4° | 119.0° |
| C16 | C17 | C18 | 122.2° | 119.6° |
| C20 | C19 | C18 | 118.8° | 120.9° |
| C20 | C19 | H16 | 120.6° | 119.6° |
| C19 | C20 | H17 | 119.2° | 119.5° |
| C14 | C15 | C17 | 120.2° | 118.2° |
| C14 | C15 | H8 | 119.9° | 120.9° |
| C15 | C14 | H9 | 119.7° | 120.1° |
| C15 | C17 | C18 | 118.4° | 121.4° |
| C17 | C15 | H8 | 119.9° | 120.9° |
| C17 | C18 | C19 | 120.6° | 119.6° |
| C17 | C18 | H15 | 119.7° | 120.2° |
| C19 | C18 | H15 | 119.7° | 120.2° |
| C18 | C19 | H16 | 120.6° | 119.6° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.4° | 109.5° |
| H21 | C23 | H23 | 109.5° | 109.4° |
| H22 | C23 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.3° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.0° | 0.6° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.0° | 0.3° |
| C5 | C4 | C3 | N1 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C7 | C8 | C3 | C4 | 0.0° | 0.6° |
| C7 | C8 | C9 | C3 | 180.0° | 179.4° |
| C7 | C8 | C9 | C10 | 179.8° | 180.0° |
| C7 | C8 | C3 | N1 | 179.9° | 179.7° |
| C8 | C7 | C6 | H5 | 180.0° | 179.7° |
| C7 | C8 | C9 | H24 | 0.1° | 0.0° |
| C4 | C3 | C8 | C9 | 180.0° | 180.0° |
| C4 | C3 | C8 | N1 | 179.9° | 179.7° |
| C4 | C3 | N1 | C11 | 180.0° | 180.0° |
| C4 | C3 | N1 | C2 | 0.3° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | H24 | 180.0° | 180.0° |
| C9 | C8 | C3 | N1 | 0.1° | 0.3° |
| C8 | C9 | C10 | C11 | 0.5° | 0.8° |
| C9 | C8 | C7 | H6 | 0.0° | 0.3° |
| C8 | C9 | C10 | H7 | 179.5° | 179.9° |
| C3 | C8 | C9 | C10 | 0.2° | 0.5° |
| C8 | C3 | N1 | C11 | 0.1° | 0.3° |
| C8 | C3 | N1 | C2 | 179.7° | 179.8° |
| C8 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | C8 | C7 | H6 | 180.0° | 179.7° |
| C3 | C8 | C9 | H24 | 179.8° | 179.4° |
| C9 | C10 | C11 | H7 | 180.0° | 179.1° |
| C9 | C10 | C11 | N1 | 0.5° | 0.9° |
| C9 | C10 | C11 | C12 | 180.0° | 179.0° |
| C3 | N1 | C11 | C10 | 0.2° | 0.7° |
| C3 | N1 | C11 | C2 | 179.7° | 179.9° |
| C3 | N1 | C11 | C12 | 179.8° | 179.3° |
| C3 | N1 | C2 | C1 | 89.4° | 86.9° |
| C3 | N1 | C2 | H1 | 30.7° | 33.1° |
| C3 | N1 | C2 | H2 | 150.5° | 153.1° |
| N1 | C3 | C4 | H3 | 0.1° | 0.0° |
| C10 | C11 | N1 | C12 | 179.6° | 179.9° |
| C10 | C11 | N1 | C2 | 179.5° | 179.4° |
| C10 | C11 | C12 | C13 | 23.5° | 86.1° |
| C10 | C11 | C12 | H10 | 144.1° | 34.0° |
| C10 | C11 | C12 | H11 | 97.0° | 153.9° |
| C11 | C10 | C9 | H24 | 179.5° | 179.1° |
| C11 | N1 | C2 | C1 | 90.9° | 93.2° |
| N1 | C11 | C12 | C13 | 156.9° | 93.9° |
| C11 | N1 | C2 | H1 | 148.9° | 146.9° |
| C11 | N1 | C2 | H2 | 29.2° | 26.8° |
| N1 | C11 | C10 | H7 | 179.5° | 180.0° |
| N1 | C11 | C12 | H10 | 36.3° | 146.1° |
| N1 | C11 | C12 | H11 | 82.5° | 26.1° |
| C2 | N1 | C11 | C12 | 0.1° | 0.6° |
| N1 | C2 | C1 | H1 | 120.1° | 120.0° |
| N1 | C2 | C1 | H2 | 120.1° | 120.0° |
| N1 | C2 | H1 | H2 | 119.6° | 120.1° |
| N1 | C2 | C1 | H12 | 180.0° | 60.0° |
| N1 | C2 | C1 | H13 | 60.0° | 60.0° |
| N1 | C2 | C1 | H14 | 60.0° | 180.0° |
| C11 | C12 | C13 | H10 | 120.6° | 120.0° |
| C11 | C12 | C13 | H11 | 120.6° | 120.0° |
| C11 | C12 | C13 | N2 | 125.6° | 173.5° |
| C11 | C12 | C13 | C14 | 55.6° | 5.9° |
| C12 | C11 | C10 | H7 | 0.0° | 0.1° |
| C11 | C12 | H10 | H11 | 118.2° | 119.9° |
| C1 | C2 | H1 | H2 | 119.6° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C23 | C22 | N2 | H19 | 120.1° | 120.0° |
| C23 | C22 | N2 | H20 | 120.0° | 120.0° |
| C23 | C22 | N2 | C13 | 93.0° | 95.4° |
| C23 | C22 | N2 | C16 | 87.3° | 85.5° |
| C23 | C22 | H19 | H20 | 119.8° | 120.0° |
| C22 | C23 | H21 | H22 | 120.0° | 120.0° |
| C22 | C23 | H21 | H23 | 120.0° | 119.9° |
| C22 | C23 | H22 | H23 | 120.0° | 120.0° |
| C22 | N2 | C13 | C12 | 0.6° | 0.6° |
| C22 | N2 | C13 | C16 | 179.7° | 179.1° |
| C22 | N2 | C13 | C14 | 179.4° | 180.0° |
| C22 | N2 | C16 | C21 | 0.0° | 0.3° |
| C22 | N2 | C16 | C17 | 180.0° | 179.7° |
| N2 | C22 | H19 | H20 | 119.8° | 120.0° |
| N2 | C22 | C23 | H21 | 180.0° | 65.0° |
| N2 | C22 | C23 | H22 | 60.0° | 55.1° |
| N2 | C22 | C23 | H23 | 60.0° | 175.1° |
| C12 | C13 | N2 | C14 | 178.8° | 179.4° |
| C12 | C13 | N2 | C16 | 179.7° | 179.7° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H9 | 0.1° | 0.0° |
| C13 | C12 | H10 | H11 | 118.2° | 120.0° |
| C13 | N2 | C16 | C21 | 179.7° | 179.4° |
| C13 | N2 | C16 | C17 | 0.3° | 0.6° |
| N2 | C13 | C14 | C15 | 1.1° | 0.6° |
| N2 | C13 | C14 | H9 | 178.9° | 179.4° |
| N2 | C13 | C12 | H10 | 113.8° | 53.5° |
| N2 | C13 | C12 | H11 | 5.1° | 66.6° |
| C13 | N2 | C22 | H19 | 146.9° | 24.6° |
| C13 | N2 | C22 | H20 | 27.0° | 144.6° |
| C16 | N2 | C13 | C14 | 0.9° | 0.9° |
| N2 | C16 | C21 | C17 | 180.0° | 180.0° |
| N2 | C16 | C21 | C20 | 180.0° | 179.9° |
| N2 | C16 | C17 | C15 | 0.0° | 0.0° |
| N2 | C16 | C17 | C18 | 180.0° | 179.7° |
| N2 | C16 | C21 | H18 | 0.0° | 0.0° |
| C16 | N2 | C22 | H19 | 32.8° | 154.5° |
| C16 | N2 | C22 | H20 | 152.7° | 34.5° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 0.8° | 0.0° |
| C13 | C14 | C15 | H8 | 179.2° | 180.0° |
| C14 | C13 | C12 | H10 | 65.1° | 126.0° |
| C14 | C13 | C12 | H11 | 176.1° | 114.0° |
| C16 | C21 | C20 | H18 | 180.0° | 179.9° |
| C16 | C21 | C20 | C19 | 0.0° | 0.1° |
| C21 | C16 | C17 | C15 | 180.0° | 180.0° |
| C21 | C16 | C17 | C18 | 0.0° | 0.3° |
| C16 | C21 | C20 | H17 | 180.0° | 180.0° |
| C20 | C21 | C16 | C17 | 0.0° | 0.1° |
| C21 | C20 | C19 | H17 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.0° | 0.2° |
| C21 | C20 | C19 | H16 | 180.0° | 179.8° |
| C16 | C17 | C15 | C14 | 0.2° | 0.3° |
| C16 | C17 | C15 | C18 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C16 | C17 | C15 | H8 | 179.7° | 179.7° |
| C16 | C17 | C18 | H15 | 180.0° | 179.7° |
| C17 | C16 | C21 | H18 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.1° |
| C20 | C19 | C18 | H16 | 180.0° | 180.0° |
| C20 | C19 | C18 | H15 | 180.0° | 179.9° |
| C19 | C20 | C21 | H18 | 180.0° | 179.8° |
| C14 | C15 | C17 | H8 | 180.0° | 180.0° |
| C14 | C15 | C17 | C18 | 179.7° | 180.0° |
| C15 | C17 | C18 | C19 | 180.0° | 180.0° |
| C17 | C15 | C14 | H9 | 179.2° | 180.0° |
| C15 | C17 | C18 | H15 | 0.0° | 0.0° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C18 | C17 | C15 | H8 | 0.3° | 0.0° |
| C17 | C18 | C19 | H16 | 180.0° | 179.9° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| H1 | C2 | C1 | H12 | 59.8° | 60.0° |
| H1 | C2 | C1 | H13 | 179.9° | 180.0° |
| H1 | C2 | C1 | H14 | 60.1° | 60.0° |
| H2 | C2 | C1 | H12 | 59.9° | 180.0° |
| H2 | C2 | C1 | H13 | 60.1° | 60.0° |
| H2 | C2 | C1 | H14 | 179.9° | 60.0° |
| H3 | C4 | C5 | H4 | 0.0° | 0.0° |
| H4 | C5 | C6 | H5 | 0.0° | 0.0° |
| H5 | C6 | C7 | H6 | 0.0° | 0.1° |
| H7 | C10 | C9 | H24 | 0.4° | 0.1° |
| H8 | C15 | C14 | H9 | 0.8° | 0.0° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
| H15 | C18 | C19 | H16 | 0.0° | 0.1° |
| H16 | C19 | C20 | H17 | 0.0° | 0.0° |
| H17 | C20 | C21 | H18 | 0.0° | 0.1° |
| H19 | C22 | C23 | H21 | 59.9° | 55.0° |
| H19 | C22 | C23 | H22 | 60.1° | 175.0° |
| H19 | C22 | C23 | H23 | 179.9° | 65.0° |
| H20 | C22 | C23 | H21 | 60.0° | 175.0° |
| H20 | C22 | C23 | H22 | 180.0° | 65.0° |
| H20 | C22 | C23 | H23 | 60.1° | 55.0° |
| H21 | C23 | H22 | H23 | 120.0° | 120.0° |
