KMJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F15 | C15 | sing | 1.35Å | 1.34Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C13 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | F12 | sing | 1.35Å | 1.35Å | |
| C08 | C09 | sing | 1.53Å | 1.51Å | |
| C08 | C06 | sing | 1.51Å | 1.49Å | |
| C11 | C09 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C22 | N20 | sing | 1.47Å | 1.47Å | |
| C21 | N20 | sing | 1.47Å | 1.47Å | |
| N01 | C06 | doub | 1.32Å | 1.33Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.34Å | Aromatic |
| N02 | C02 | sing | 1.39Å | 1.35Å | |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| N20 | C19 | sing | 1.47Å | 1.48Å | |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.51Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| N02 | H24 | sing | 0.97Å | 1.00Å | |
| N02 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F15 | C15 | C14 | 120.0° | 120.0° |
| F15 | C15 | C16 | 120.5° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.0° |
| C15 | C14 | H10 | 120.1° | 120.0° |
| C14 | C13 | C17 | 118.7° | 120.0° |
| C14 | C13 | C12 | 121.0° | 120.0° |
| C13 | C14 | H10 | 120.1° | 120.0° |
| C13 | C17 | C18 | 111.6° | 109.5° |
| C17 | C13 | C12 | 120.3° | 120.0° |
| C13 | C17 | H12 | 108.9° | 109.5° |
| C13 | C17 | H13 | 108.9° | 109.5° |
| C17 | C18 | C19 | 114.3° | 109.5° |
| C18 | C17 | H12 | 108.9° | 109.4° |
| C18 | C17 | H13 | 109.0° | 109.4° |
| C17 | C18 | H14 | 108.2° | 109.5° |
| C17 | C18 | H15 | 108.2° | 109.5° |
| C15 | C16 | C11 | 120.5° | 120.0° |
| C15 | C16 | H11 | 119.8° | 119.9° |
| C13 | C12 | C11 | 119.3° | 120.0° |
| C13 | C12 | F12 | 118.0° | 120.0° |
| C16 | C11 | C12 | 119.9° | 120.0° |
| C16 | C11 | C09 | 118.6° | 120.0° |
| C11 | C16 | H11 | 119.8° | 120.0° |
| C11 | C12 | F12 | 122.7° | 120.0° |
| C12 | C11 | C09 | 121.5° | 120.0° |
| C09 | C08 | C06 | 109.0° | 109.5° |
| C08 | C09 | C11 | 105.1° | 109.4° |
| C09 | C08 | H6 | 109.6° | 109.5° |
| C09 | C08 | H7 | 109.6° | 109.5° |
| C08 | C09 | H8 | 110.5° | 109.4° |
| C08 | C09 | H9 | 110.6° | 109.5° |
| C08 | C06 | N01 | 116.3° | 119.6° |
| C08 | C06 | C05 | 122.1° | 119.6° |
| C06 | C08 | H6 | 109.6° | 109.5° |
| C06 | C08 | H7 | 109.6° | 109.5° |
| C11 | C09 | H8 | 110.6° | 109.5° |
| C11 | C09 | H9 | 110.6° | 109.5° |
| C18 | C19 | N20 | 113.0° | 109.4° |
| C19 | C18 | H14 | 108.3° | 109.5° |
| C19 | C18 | H15 | 108.3° | 109.4° |
| C18 | C19 | H16 | 108.6° | 109.4° |
| C18 | C19 | H17 | 108.6° | 109.5° |
| C22 | N20 | C21 | 110.0° | 111.0° |
| C22 | N20 | C19 | 110.3° | 111.0° |
| N20 | C22 | H21 | 109.5° | 109.5° |
| N20 | C22 | H22 | 109.5° | 109.5° |
| N20 | C22 | H23 | 109.5° | 109.5° |
| C21 | N20 | C19 | 112.2° | 111.0° |
| N20 | C21 | H18 | 109.5° | 109.5° |
| N20 | C21 | H19 | 109.4° | 109.5° |
| N20 | C21 | H20 | 109.5° | 109.5° |
| C06 | N01 | C02 | 122.1° | 121.6° |
| N01 | C06 | C05 | 121.6° | 120.8° |
| N01 | C02 | N02 | 118.1° | 119.7° |
| N01 | C02 | C03 | 118.9° | 120.6° |
| N02 | C02 | C03 | 123.0° | 119.7° |
| C02 | N02 | H24 | 109.5° | 120.0° |
| C02 | N02 | H25 | 109.4° | 120.0° |
| C06 | C05 | C04 | 117.6° | 119.4° |
| C06 | C05 | H2 | 121.2° | 120.3° |
| N20 | C19 | H16 | 108.6° | 109.5° |
| N20 | C19 | H17 | 108.5° | 109.5° |
| C02 | C03 | C04 | 120.2° | 119.1° |
| C02 | C03 | H1 | 119.9° | 120.5° |
| C05 | C04 | C03 | 119.5° | 118.5° |
| C05 | C04 | C07 | 119.9° | 120.8° |
| C04 | C05 | H2 | 121.2° | 120.3° |
| C03 | C04 | C07 | 120.5° | 120.8° |
| C04 | C03 | H1 | 119.9° | 120.4° |
| C04 | C07 | H3 | 109.5° | 109.5° |
| C04 | C07 | H4 | 109.5° | 109.4° |
| C04 | C07 | H5 | 109.5° | 109.5° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H3 | C07 | H5 | 109.4° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.4° |
| H8 | C09 | H9 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.5° |
| H18 | C21 | H20 | 109.5° | 109.4° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.5° |
| H21 | C22 | H23 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.4° | 109.4° |
| H24 | N02 | H25 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F15 | C15 | C14 | C16 | 179.8° | 179.8° |
| F15 | C15 | C14 | C13 | 179.9° | 180.0° |
| F15 | C15 | C16 | C11 | 179.7° | 179.7° |
| F15 | C15 | C14 | H10 | 0.1° | 0.2° |
| F15 | C15 | C16 | H11 | 0.3° | 0.2° |
| C15 | C14 | C13 | H10 | 180.0° | 179.8° |
| C15 | C14 | C13 | C17 | 179.3° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.5° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C14 | C13 | C17 | C12 | 179.3° | 180.0° |
| C14 | C13 | C17 | C18 | 116.0° | 95.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.2° |
| C14 | C13 | C12 | C11 | 0.6° | 0.0° |
| C14 | C13 | C12 | F12 | 179.9° | 180.0° |
| C14 | C13 | C17 | H12 | 4.4° | 25.0° |
| C14 | C13 | C17 | H13 | 123.7° | 144.9° |
| C13 | C17 | C18 | H12 | 120.3° | 120.0° |
| C13 | C17 | C18 | H13 | 120.3° | 120.1° |
| C17 | C13 | C12 | C11 | 178.7° | 180.0° |
| C17 | C13 | C12 | F12 | 0.8° | 0.0° |
| C13 | C17 | C18 | C19 | 52.9° | 180.0° |
| C17 | C13 | C14 | H10 | 0.7° | 0.2° |
| C13 | C17 | H12 | H13 | 119.0° | 120.0° |
| C13 | C17 | C18 | H14 | 173.6° | 60.0° |
| C13 | C17 | C18 | H15 | 67.8° | 60.0° |
| C18 | C17 | C13 | C12 | 63.3° | 85.0° |
| C17 | C18 | C19 | H14 | 120.7° | 120.0° |
| C17 | C18 | C19 | H15 | 120.7° | 120.0° |
| C17 | C18 | C19 | N20 | 87.4° | 180.0° |
| C18 | C17 | H12 | H13 | 119.1° | 119.9° |
| C17 | C18 | H14 | H15 | 117.8° | 120.0° |
| C17 | C18 | C19 | H16 | 152.0° | 60.0° |
| C17 | C18 | C19 | H17 | 33.1° | 60.0° |
| C15 | C16 | C11 | H11 | 180.0° | 179.5° |
| C15 | C16 | C11 | C12 | 0.7° | 0.6° |
| C15 | C16 | C11 | C09 | 179.4° | 179.8° |
| C16 | C15 | C14 | H10 | 179.7° | 180.0° |
| C13 | C12 | C11 | C16 | 0.9° | 0.3° |
| C13 | C12 | C11 | F12 | 179.5° | 180.0° |
| C13 | C12 | C11 | C09 | 179.6° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 179.7° |
| C12 | C13 | C17 | H12 | 176.3° | 155.0° |
| C12 | C13 | C17 | H13 | 57.0° | 35.0° |
| C16 | C11 | C12 | C09 | 178.7° | 179.7° |
| C16 | C11 | C12 | F12 | 179.6° | 179.7° |
| C16 | C11 | C09 | C08 | 126.6° | 95.3° |
| C16 | C11 | C09 | H8 | 114.1° | 144.8° |
| C16 | C11 | C09 | H9 | 7.3° | 24.7° |
| C12 | C11 | C09 | C08 | 52.1° | 85.0° |
| C12 | C11 | C09 | H8 | 67.2° | 34.9° |
| C12 | C11 | C09 | H9 | 171.4° | 155.0° |
| C12 | C11 | C16 | H11 | 179.3° | 180.0° |
| F12 | C12 | C11 | C09 | 0.9° | 0.0° |
| C09 | C08 | C06 | H6 | 119.9° | 120.0° |
| C09 | C08 | C06 | H7 | 119.9° | 120.1° |
| C08 | C09 | C11 | H8 | 119.3° | 119.9° |
| C08 | C09 | C11 | H9 | 119.3° | 120.1° |
| C09 | C08 | C06 | N01 | 109.6° | 54.9° |
| C09 | C08 | C06 | C05 | 70.6° | 125.0° |
| C09 | C08 | H6 | H7 | 120.2° | 120.1° |
| C08 | C09 | H8 | H9 | 122.0° | 120.1° |
| C06 | C08 | C09 | C11 | 159.8° | 180.0° |
| C08 | C06 | N01 | C05 | 179.8° | 179.9° |
| C08 | C06 | N01 | C02 | 179.8° | 180.0° |
| C08 | C06 | C05 | C04 | 180.0° | 180.0° |
| C08 | C06 | C05 | H2 | 0.0° | 0.1° |
| C06 | C08 | H6 | H7 | 120.2° | 120.0° |
| C06 | C08 | C09 | H8 | 40.5° | 60.1° |
| C06 | C08 | C09 | H9 | 80.9° | 60.0° |
| C11 | C09 | C08 | H6 | 39.9° | 60.0° |
| C11 | C09 | C08 | H7 | 80.3° | 60.0° |
| C11 | C09 | H8 | H9 | 122.1° | 120.0° |
| C09 | C11 | C16 | H11 | 0.6° | 0.3° |
| C18 | C19 | N20 | C22 | 98.1° | 170.0° |
| C18 | C19 | N20 | C21 | 24.8° | 66.0° |
| C18 | C19 | N20 | H16 | 120.5° | 119.9° |
| C18 | C19 | N20 | H17 | 120.5° | 120.0° |
| C19 | C18 | C17 | H12 | 67.4° | 60.0° |
| C19 | C18 | C17 | H13 | 173.2° | 59.9° |
| C19 | C18 | H14 | H15 | 117.8° | 119.9° |
| C18 | C19 | H16 | H17 | 118.4° | 120.0° |
| C22 | N20 | C21 | C19 | 123.1° | 123.9° |
| C22 | N20 | C19 | H16 | 141.4° | 70.0° |
| C22 | N20 | C19 | H17 | 22.5° | 50.0° |
| C22 | N20 | C21 | H18 | 180.0° | 60.0° |
| C22 | N20 | C21 | H19 | 60.0° | 180.0° |
| C22 | N20 | C21 | H20 | 60.0° | 60.0° |
| N20 | C22 | H21 | H22 | 120.0° | 120.0° |
| N20 | C22 | H21 | H23 | 120.0° | 120.1° |
| N20 | C22 | H22 | H23 | 119.9° | 120.0° |
| C21 | N20 | C19 | H16 | 95.7° | 53.9° |
| C21 | N20 | C19 | H17 | 145.4° | 173.9° |
| N20 | C21 | H18 | H19 | 120.0° | 120.0° |
| N20 | C21 | H18 | H20 | 120.0° | 120.0° |
| N20 | C21 | H19 | H20 | 120.0° | 120.0° |
| C21 | N20 | C22 | H21 | 180.0° | 64.0° |
| C21 | N20 | C22 | H22 | 60.0° | 176.0° |
| C21 | N20 | C22 | H23 | 60.0° | 56.1° |
| C06 | N01 | C02 | N02 | 179.7° | 179.7° |
| C06 | N01 | C02 | C03 | 0.5° | 0.1° |
| N01 | C06 | C05 | C04 | 0.2° | 0.1° |
| N01 | C06 | C05 | H2 | 179.8° | 180.0° |
| N01 | C06 | C08 | H6 | 130.5° | 65.1° |
| N01 | C06 | C08 | H7 | 10.3° | 175.0° |
| N01 | C02 | N02 | C03 | 179.8° | 179.6° |
| C02 | N01 | C06 | C05 | 0.0° | 0.1° |
| N01 | C02 | C03 | C04 | 1.2° | 0.1° |
| N01 | C02 | C03 | H1 | 178.8° | 180.0° |
| N01 | C02 | N02 | H24 | 0.0° | 179.7° |
| N01 | C02 | N02 | H25 | 120.0° | 0.4° |
| N02 | C02 | C03 | C04 | 179.1° | 179.7° |
| N02 | C02 | C03 | H1 | 0.9° | 0.4° |
| C02 | N02 | H24 | H25 | 120.0° | 179.9° |
| C06 | C05 | C04 | H2 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.9° | 0.1° |
| C06 | C05 | C04 | C07 | 180.0° | 179.9° |
| C05 | C06 | C08 | H6 | 49.3° | 115.0° |
| C05 | C06 | C08 | H7 | 169.4° | 4.9° |
| N20 | C19 | C18 | H14 | 33.2° | 60.0° |
| N20 | C19 | C18 | H15 | 151.9° | 59.9° |
| N20 | C19 | H16 | H17 | 118.4° | 120.0° |
| C19 | N20 | C21 | H18 | 56.9° | 176.1° |
| C19 | N20 | C21 | H19 | 176.9° | 56.1° |
| C19 | N20 | C21 | H20 | 63.2° | 64.0° |
| C19 | N20 | C22 | H21 | 55.8° | 60.0° |
| C19 | N20 | C22 | H22 | 64.2° | 60.0° |
| C19 | N20 | C22 | H23 | 175.8° | 180.0° |
| C02 | C03 | C04 | C05 | 1.4° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 179.5° | 180.0° |
| C03 | C02 | N02 | H24 | 179.7° | 0.1° |
| C03 | C02 | N02 | H25 | 60.2° | 180.0° |
| C05 | C04 | C03 | C07 | 179.1° | 180.0° |
| C05 | C04 | C03 | H1 | 178.7° | 180.0° |
| C05 | C04 | C07 | H3 | 89.6° | 90.0° |
| C05 | C04 | C07 | H4 | 150.4° | 30.0° |
| C05 | C04 | C07 | H5 | 30.4° | 150.0° |
| C03 | C04 | C05 | H2 | 179.1° | 179.9° |
| C03 | C04 | C07 | H3 | 89.6° | 90.0° |
| C03 | C04 | C07 | H4 | 30.5° | 150.0° |
| C03 | C04 | C07 | H5 | 150.5° | 30.0° |
| C07 | C04 | C03 | H1 | 0.5° | 0.0° |
| C07 | C04 | C05 | H2 | 0.0° | 0.1° |
| C04 | C07 | H3 | H4 | 120.0° | 120.0° |
| C04 | C07 | H3 | H5 | 120.0° | 120.0° |
| C04 | C07 | H4 | H5 | 120.0° | 120.0° |
| H3 | C07 | H4 | H5 | 120.0° | 120.0° |
| H6 | C08 | C09 | H8 | 79.4° | 180.0° |
| H6 | C08 | C09 | H9 | 159.2° | 60.0° |
| H7 | C08 | C09 | H8 | 160.4° | 60.0° |
| H7 | C08 | C09 | H9 | 39.0° | 180.0° |
| H12 | C17 | C18 | H14 | 53.3° | 180.0° |
| H12 | C17 | C18 | H15 | 171.9° | 60.1° |
| H13 | C17 | C18 | H14 | 66.1° | 60.1° |
| H13 | C17 | C18 | H15 | 52.5° | 179.9° |
| H14 | C18 | C19 | H16 | 87.3° | 179.9° |
| H14 | C18 | C19 | H17 | 153.8° | 60.0° |
| H15 | C18 | C19 | H16 | 31.3° | 60.0° |
| H15 | C18 | C19 | H17 | 87.6° | 180.0° |
| H18 | C21 | H19 | H20 | 120.0° | 120.0° |
| H21 | C22 | H22 | H23 | 120.0° | 120.0° |
