ZFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | doub | 1.33Å | 1.35Å | |
| C21 | C12 | sing | 1.48Å | 1.52Å | |
| C11 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C07 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C08 | doub | 1.38Å | 1.45Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.50Å | |
| C08 | C09 | sing | 1.51Å | 1.49Å | |
| C06 | C05 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.43Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.53Å | 1.58Å | |
| C09 | C01 | sing | 1.51Å | 1.48Å | |
| C09 | C15 | sing | 1.53Å | 1.55Å | |
| C01 | C02 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.44Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | N16 | sing | 1.40Å | 1.47Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| N16 | C17 | sing | 1.47Å | 1.47Å | |
| N16 | C19 | sing | 1.46Å | 1.49Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C02 | H13 | sing | 1.08Å | 1.08Å | |
| C04 | H14 | sing | 1.08Å | 1.08Å | |
| C05 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 117.7° | 120.0° |
| C23 | C22 | H12 | 121.1° | 120.0° |
| C22 | C23 | H25 | 109.5° | 109.5° |
| C22 | C23 | H26 | 109.5° | 109.5° |
| C22 | C23 | H27 | 109.5° | 109.5° |
| C22 | C21 | C12 | 120.3° | 120.0° |
| C22 | C21 | H11 | 119.8° | 120.0° |
| C21 | C22 | H12 | 121.2° | 120.0° |
| C21 | C12 | C11 | 118.7° | 120.1° |
| C21 | C12 | C13 | 120.0° | 120.1° |
| C12 | C21 | H11 | 119.9° | 120.0° |
| C12 | C11 | C10 | 120.0° | 120.1° |
| C11 | C12 | C13 | 121.2° | 119.8° |
| C12 | C11 | H16 | 120.0° | 120.0° |
| C11 | C10 | C07 | 118.8° | 120.1° |
| C11 | C10 | H1 | 120.6° | 119.9° |
| C10 | C11 | H16 | 120.0° | 119.9° |
| C12 | C13 | C08 | 118.9° | 119.9° |
| C12 | C13 | H2 | 120.6° | 120.1° |
| C10 | C07 | C08 | 121.5° | 119.6° |
| C10 | C07 | C06 | 130.4° | 131.0° |
| C07 | C10 | H1 | 120.6° | 120.0° |
| C13 | C08 | C07 | 119.6° | 120.4° |
| C13 | C08 | C09 | 131.6° | 132.0° |
| C08 | C13 | H2 | 120.6° | 120.0° |
| C08 | C07 | C06 | 108.1° | 109.4° |
| C07 | C08 | C09 | 108.8° | 107.6° |
| C07 | C06 | C05 | 131.8° | 131.1° |
| C07 | C06 | C01 | 107.5° | 109.5° |
| C08 | C09 | C14 | 110.6° | 110.1° |
| C08 | C09 | C01 | 106.3° | 106.0° |
| C08 | C09 | C15 | 108.3° | 110.1° |
| C05 | C06 | C01 | 120.7° | 119.5° |
| C06 | C05 | C04 | 120.6° | 120.1° |
| C06 | C05 | H15 | 119.7° | 120.0° |
| C06 | C01 | C09 | 109.3° | 107.6° |
| C06 | C01 | C02 | 118.2° | 120.3° |
| C05 | C04 | C03 | 118.5° | 120.2° |
| C05 | C04 | H14 | 120.7° | 119.9° |
| C04 | C05 | H15 | 119.7° | 119.9° |
| C14 | C09 | C01 | 109.3° | 110.2° |
| C14 | C09 | C15 | 111.0° | 110.2° |
| C09 | C14 | H17 | 109.5° | 109.5° |
| C09 | C14 | H18 | 109.5° | 109.4° |
| C09 | C14 | H19 | 109.5° | 109.5° |
| C01 | C09 | C15 | 111.4° | 110.2° |
| C09 | C01 | C02 | 132.5° | 132.1° |
| C09 | C15 | H3 | 109.5° | 109.5° |
| C09 | C15 | H4 | 109.4° | 109.5° |
| C09 | C15 | H5 | 109.5° | 109.5° |
| C01 | C02 | C03 | 121.2° | 120.0° |
| C01 | C02 | H13 | 119.4° | 120.0° |
| C04 | C03 | C02 | 120.8° | 119.9° |
| C04 | C03 | N16 | 120.3° | 120.1° |
| C03 | C04 | H14 | 120.8° | 119.9° |
| C02 | C03 | N16 | 118.9° | 120.0° |
| C03 | C02 | H13 | 119.4° | 120.0° |
| C03 | N16 | C17 | 120.2° | 120.0° |
| C03 | N16 | C19 | 118.4° | 120.0° |
| C18 | C17 | N16 | 109.5° | 109.5° |
| C18 | C17 | H6 | 109.5° | 109.5° |
| C18 | C17 | H7 | 109.5° | 109.5° |
| C17 | C18 | H20 | 109.5° | 109.4° |
| C17 | C18 | H21 | 109.5° | 109.5° |
| C17 | C18 | H22 | 109.5° | 109.5° |
| C17 | N16 | C19 | 121.3° | 120.0° |
| N16 | C17 | H6 | 109.5° | 109.5° |
| N16 | C17 | H7 | 109.5° | 109.5° |
| N16 | C19 | C20 | 111.1° | 109.4° |
| N16 | C19 | H23 | 109.1° | 109.5° |
| N16 | C19 | H24 | 109.1° | 109.5° |
| C19 | C20 | H8 | 109.5° | 109.4° |
| C19 | C20 | H9 | 109.5° | 109.4° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| C20 | C19 | H23 | 109.0° | 109.5° |
| C20 | C19 | H24 | 109.1° | 109.4° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.4° | 109.4° |
| H8 | C20 | H9 | 109.5° | 109.4° |
| H8 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.4° | 109.5° |
| H17 | C14 | H18 | 109.4° | 109.5° |
| H17 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H22 | 109.4° | 109.5° |
| H21 | C18 | H22 | 109.4° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| H25 | C23 | H26 | 109.5° | 109.4° |
| H25 | C23 | H27 | 109.4° | 109.5° |
| H26 | C23 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H12 | 180.0° | 180.0° |
| C23 | C22 | C21 | C12 | 179.6° | 180.0° |
| C23 | C22 | C21 | H11 | 0.4° | 0.0° |
| C22 | C23 | H25 | H26 | 120.0° | 120.0° |
| C22 | C23 | H25 | H27 | 120.0° | 120.0° |
| C22 | C23 | H26 | H27 | 120.0° | 120.0° |
| C22 | C21 | C12 | H11 | 180.0° | 180.0° |
| C22 | C21 | C12 | C11 | 155.4° | 0.0° |
| C22 | C21 | C12 | C13 | 24.1° | 179.4° |
| C21 | C22 | C23 | H25 | 180.0° | 60.0° |
| C21 | C22 | C23 | H26 | 60.0° | 60.0° |
| C21 | C22 | C23 | H27 | 60.0° | 180.0° |
| C21 | C12 | C11 | C13 | 179.5° | 179.4° |
| C21 | C12 | C11 | C10 | 179.5° | 180.0° |
| C21 | C12 | C13 | C08 | 179.7° | 179.7° |
| C21 | C12 | C13 | H2 | 0.3° | 0.3° |
| C12 | C21 | C22 | H12 | 0.4° | 0.0° |
| C21 | C12 | C11 | H16 | 0.5° | 0.6° |
| C12 | C11 | C10 | H16 | 180.0° | 179.4° |
| C12 | C11 | C10 | C07 | 1.0° | 0.1° |
| C11 | C12 | C13 | C08 | 0.3° | 0.9° |
| C12 | C11 | C10 | H1 | 179.1° | 179.7° |
| C11 | C12 | C13 | H2 | 179.7° | 179.7° |
| C11 | C12 | C21 | H11 | 24.7° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.6° |
| C11 | C10 | C07 | H1 | 180.0° | 179.8° |
| C11 | C10 | C07 | C08 | 0.1° | 0.2° |
| C11 | C10 | C07 | C06 | 179.4° | 179.8° |
| C12 | C13 | C08 | H2 | 180.0° | 179.4° |
| C12 | C13 | C08 | C07 | 0.6° | 0.6° |
| C12 | C13 | C08 | C09 | 179.2° | 179.5° |
| C13 | C12 | C21 | H11 | 155.9° | 0.5° |
| C13 | C12 | C11 | H16 | 178.9° | 180.0° |
| C10 | C07 | C08 | C13 | 0.6° | 0.1° |
| C10 | C07 | C08 | C06 | 179.6° | 180.0° |
| C10 | C07 | C08 | C09 | 179.5° | 180.0° |
| C10 | C07 | C06 | C05 | 0.0° | 0.0° |
| C10 | C07 | C06 | C01 | 179.9° | 179.9° |
| C07 | C10 | C11 | H16 | 179.0° | 179.4° |
| C13 | C08 | C07 | C09 | 178.9° | 180.0° |
| C13 | C08 | C07 | C06 | 179.7° | 180.0° |
| C13 | C08 | C09 | C14 | 61.9° | 60.9° |
| C13 | C08 | C09 | C01 | 179.6° | 180.0° |
| C13 | C08 | C09 | C15 | 59.9° | 60.8° |
| C08 | C07 | C06 | C05 | 179.6° | 179.9° |
| C08 | C07 | C06 | C01 | 0.5° | 0.0° |
| C07 | C08 | C09 | C14 | 119.4° | 119.2° |
| C07 | C08 | C09 | C01 | 0.9° | 0.0° |
| C07 | C08 | C09 | C15 | 118.9° | 119.1° |
| C08 | C07 | C10 | H1 | 179.9° | 180.0° |
| C07 | C08 | C13 | H2 | 179.4° | 180.0° |
| C06 | C07 | C08 | C09 | 0.8° | 0.0° |
| C07 | C06 | C05 | C01 | 179.9° | 179.9° |
| C07 | C06 | C05 | C04 | 180.0° | 180.0° |
| C07 | C06 | C01 | C09 | 0.1° | 0.0° |
| C07 | C06 | C01 | C02 | 179.6° | 180.0° |
| C06 | C07 | C10 | H1 | 0.6° | 0.0° |
| C07 | C06 | C05 | H15 | 0.0° | 0.1° |
| C08 | C09 | C01 | C06 | 0.6° | 0.0° |
| C08 | C09 | C14 | C01 | 116.7° | 116.6° |
| C08 | C09 | C14 | C15 | 120.1° | 121.7° |
| C08 | C09 | C01 | C15 | 117.7° | 119.1° |
| C08 | C09 | C01 | C02 | 179.1° | 180.0° |
| C09 | C08 | C13 | H2 | 0.8° | 0.0° |
| C08 | C09 | C15 | H3 | 180.0° | 58.6° |
| C08 | C09 | C15 | H4 | 60.0° | 178.5° |
| C08 | C09 | C15 | H5 | 60.0° | 61.4° |
| C08 | C09 | C14 | H17 | 180.0° | 61.5° |
| C08 | C09 | C14 | H18 | 60.0° | 178.5° |
| C08 | C09 | C14 | H19 | 60.0° | 58.6° |
| C06 | C05 | C04 | H15 | 180.0° | 179.9° |
| C05 | C06 | C01 | C09 | 179.9° | 179.9° |
| C05 | C06 | C01 | C02 | 0.4° | 0.1° |
| C06 | C05 | C04 | C03 | 0.3° | 0.1° |
| C06 | C05 | C04 | H14 | 179.7° | 180.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.1° |
| C06 | C01 | C09 | C14 | 119.9° | 119.2° |
| C06 | C01 | C09 | C02 | 179.6° | 180.0° |
| C06 | C01 | C09 | C15 | 117.1° | 119.1° |
| C06 | C01 | C02 | C03 | 0.4° | 0.0° |
| C06 | C01 | C02 | H13 | 179.6° | 180.0° |
| C01 | C06 | C05 | H15 | 179.9° | 180.0° |
| C05 | C04 | C03 | H14 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.4° | 0.1° |
| C05 | C04 | C03 | N16 | 179.6° | 180.0° |
| C14 | C09 | C01 | C15 | 123.0° | 121.8° |
| C14 | C09 | C01 | C02 | 59.7° | 60.8° |
| C14 | C09 | C15 | H3 | 58.5° | 179.8° |
| C14 | C09 | C15 | H4 | 61.5° | 59.8° |
| C14 | C09 | C15 | H5 | 178.5° | 60.2° |
| C09 | C14 | H17 | H18 | 120.0° | 120.0° |
| C09 | C14 | H17 | H19 | 120.0° | 120.0° |
| C09 | C14 | H18 | H19 | 120.0° | 120.0° |
| C09 | C01 | C02 | C03 | 180.0° | 180.0° |
| C01 | C09 | C15 | H3 | 63.5° | 58.0° |
| C01 | C09 | C15 | H4 | 176.5° | 62.0° |
| C01 | C09 | C15 | H5 | 56.4° | 178.0° |
| C09 | C01 | C02 | H13 | 0.0° | 0.0° |
| C01 | C09 | C14 | H17 | 63.3° | 178.0° |
| C01 | C09 | C14 | H18 | 56.6° | 62.0° |
| C01 | C09 | C14 | H19 | 176.6° | 58.0° |
| C15 | C09 | C01 | C02 | 63.2° | 60.9° |
| C09 | C15 | H3 | H4 | 120.0° | 120.0° |
| C09 | C15 | H3 | H5 | 120.0° | 120.0° |
| C09 | C15 | H4 | H5 | 120.0° | 120.0° |
| C15 | C09 | C14 | H17 | 59.9° | 60.2° |
| C15 | C09 | C14 | H18 | 179.8° | 59.8° |
| C15 | C09 | C14 | H19 | 60.2° | 179.8° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C01 | C02 | C03 | H13 | 180.0° | 180.0° |
| C01 | C02 | C03 | N16 | 179.9° | 180.0° |
| C04 | C03 | C02 | N16 | 180.0° | 179.9° |
| C04 | C03 | N16 | C17 | 11.3° | 0.1° |
| C04 | C03 | N16 | C19 | 167.2° | 180.0° |
| C04 | C03 | C02 | H13 | 180.0° | 180.0° |
| C03 | C04 | C05 | H15 | 179.7° | 180.0° |
| C02 | C03 | N16 | C17 | 168.7° | 180.0° |
| C02 | C03 | N16 | C19 | 12.7° | 0.1° |
| C02 | C03 | C04 | H14 | 179.6° | 180.0° |
| C03 | N16 | C17 | C18 | 93.5° | 90.0° |
| C03 | N16 | C17 | C19 | 178.5° | 179.9° |
| C03 | N16 | C19 | C20 | 72.1° | 90.1° |
| C03 | N16 | C17 | H6 | 26.6° | 30.1° |
| C03 | N16 | C17 | H7 | 146.5° | 150.0° |
| N16 | C03 | C02 | H13 | 0.1° | 0.0° |
| N16 | C03 | C04 | H14 | 0.4° | 0.1° |
| C03 | N16 | C19 | H23 | 48.2° | 29.9° |
| C03 | N16 | C19 | H24 | 167.7° | 150.0° |
| C18 | C17 | N16 | H6 | 120.0° | 120.1° |
| C18 | C17 | N16 | H7 | 120.0° | 120.0° |
| C18 | C17 | N16 | C19 | 85.0° | 89.9° |
| C18 | C17 | H6 | H7 | 120.0° | 120.0° |
| C17 | C18 | H20 | H21 | 120.0° | 120.0° |
| C17 | C18 | H20 | H22 | 120.0° | 120.0° |
| C17 | C18 | H21 | H22 | 120.0° | 120.0° |
| C17 | N16 | C19 | C20 | 106.5° | 90.0° |
| N16 | C17 | H6 | H7 | 120.0° | 120.0° |
| N16 | C17 | C18 | H20 | 180.0° | 60.0° |
| N16 | C17 | C18 | H21 | 60.0° | 59.9° |
| N16 | C17 | C18 | H22 | 60.0° | 180.0° |
| C17 | N16 | C19 | H23 | 133.3° | 149.9° |
| C17 | N16 | C19 | H24 | 13.8° | 29.9° |
| N16 | C19 | C20 | H23 | 120.3° | 120.0° |
| N16 | C19 | C20 | H24 | 120.2° | 120.0° |
| C19 | N16 | C17 | H6 | 155.0° | 150.0° |
| C19 | N16 | C17 | H7 | 35.0° | 30.1° |
| N16 | C19 | C20 | H8 | 180.0° | 180.0° |
| N16 | C19 | C20 | H9 | 60.0° | 60.0° |
| N16 | C19 | C20 | H10 | 60.0° | 60.0° |
| N16 | C19 | H23 | H24 | 119.3° | 120.0° |
| C19 | C20 | H8 | H9 | 120.0° | 119.9° |
| C19 | C20 | H8 | H10 | 120.0° | 120.0° |
| C19 | C20 | H9 | H10 | 120.0° | 120.0° |
| C20 | C19 | H23 | H24 | 119.2° | 120.0° |
| H1 | C10 | C11 | H16 | 1.0° | 0.4° |
| H3 | C15 | H4 | H5 | 120.0° | 120.0° |
| H6 | C17 | C18 | H20 | 60.0° | 60.1° |
| H6 | C17 | C18 | H21 | 60.0° | 180.0° |
| H6 | C17 | C18 | H22 | 180.0° | 59.9° |
| H7 | C17 | C18 | H20 | 60.0° | 180.0° |
| H7 | C17 | C18 | H21 | 180.0° | 60.1° |
| H7 | C17 | C18 | H22 | 60.0° | 60.0° |
| H8 | C20 | H9 | H10 | 120.0° | 120.1° |
| H8 | C20 | C19 | H23 | 59.7° | 59.9° |
| H8 | C20 | C19 | H24 | 59.8° | 60.1° |
| H9 | C20 | C19 | H23 | 179.8° | 60.0° |
| H9 | C20 | C19 | H24 | 60.3° | 180.0° |
| H10 | C20 | C19 | H23 | 60.3° | 180.0° |
| H10 | C20 | C19 | H24 | 179.8° | 60.0° |
| H11 | C21 | C22 | H12 | 179.6° | 180.0° |
| H12 | C22 | C23 | H25 | 0.0° | 120.0° |
| H12 | C22 | C23 | H26 | 120.0° | 120.0° |
| H12 | C22 | C23 | H27 | 120.0° | 0.0° |
| H14 | C04 | C05 | H15 | 0.3° | 0.1° |
| H17 | C14 | H18 | H19 | 120.0° | 120.1° |
| H20 | C18 | H21 | H22 | 119.9° | 120.0° |
| H25 | C23 | H26 | H27 | 119.9° | 120.0° |
