J7F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C19 | sing | 1.53Å | 1.54Å | |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C19 | sing | 1.51Å | 1.55Å | |
| C01 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.57Å | |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | O07 | sing | 1.36Å | 1.44Å | |
| O07 | C08 | sing | 1.43Å | 1.43Å | |
| C08 | C09 | sing | 1.51Å | 1.57Å | |
| N11 | C09 | sing | 1.35Å | 1.47Å | |
| N11 | C12 | sing | 1.40Å | 1.51Å | |
| C09 | O10 | doub | 1.21Å | 1.18Å | |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O18 | sing | 1.36Å | 1.41Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| O18 | H12 | sing | 0.97Å | 0.95Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 120.0° | 120.1° |
| C03 | C02 | C01 | 120.9° | 120.1° |
| C03 | C02 | H4 | 119.6° | 120.0° |
| C02 | C03 | H5 | 120.0° | 120.0° |
| C03 | C04 | C05 | 119.5° | 120.1° |
| C04 | C03 | H5 | 120.0° | 119.9° |
| C03 | C04 | H6 | 120.2° | 120.0° |
| C02 | C01 | C19 | 118.7° | 120.1° |
| C02 | C01 | C06 | 119.1° | 119.9° |
| C01 | C02 | H4 | 119.5° | 120.0° |
| C22 | C19 | C01 | 108.8° | 109.5° |
| C22 | C19 | C20 | 108.7° | 109.5° |
| C22 | C19 | C21 | 108.6° | 109.5° |
| C19 | C22 | H19 | 109.5° | 109.5° |
| C19 | C22 | H20 | 109.5° | 109.4° |
| C19 | C22 | H21 | 109.4° | 109.5° |
| C04 | C05 | C06 | 120.8° | 119.9° |
| C05 | C04 | H6 | 120.3° | 119.9° |
| C04 | C05 | H7 | 119.6° | 120.0° |
| C19 | C01 | C06 | 122.2° | 120.0° |
| C01 | C19 | C20 | 110.5° | 109.5° |
| C01 | C19 | C21 | 111.1° | 109.5° |
| C01 | C06 | C05 | 119.7° | 119.9° |
| C01 | C06 | O07 | 121.5° | 120.1° |
| C20 | C19 | C21 | 109.1° | 109.5° |
| C19 | C20 | H13 | 109.5° | 109.5° |
| C19 | C20 | H14 | 109.5° | 109.5° |
| C19 | C20 | H15 | 109.5° | 109.5° |
| C19 | C21 | H16 | 109.5° | 109.5° |
| C19 | C21 | H17 | 109.5° | 109.4° |
| C19 | C21 | H18 | 109.5° | 109.4° |
| C05 | C06 | O07 | 118.8° | 120.0° |
| C06 | C05 | H7 | 119.6° | 120.1° |
| C06 | O07 | C08 | 115.9° | 117.0° |
| O07 | C08 | C09 | 107.2° | 109.5° |
| O07 | C08 | H8 | 110.1° | 109.5° |
| O07 | C08 | H9 | 110.0° | 109.5° |
| C08 | C09 | N11 | 118.4° | 120.0° |
| C08 | C09 | O10 | 119.5° | 120.0° |
| C09 | C08 | H8 | 110.0° | 109.5° |
| C09 | C08 | H9 | 110.0° | 109.4° |
| C09 | N11 | C12 | 125.8° | 120.0° |
| N11 | C09 | O10 | 122.1° | 120.0° |
| C09 | N11 | H10 | 117.1° | 120.0° |
| N11 | C12 | C17 | 118.2° | 120.0° |
| N11 | C12 | C13 | 122.1° | 120.0° |
| C12 | N11 | H10 | 117.1° | 119.9° |
| C12 | C17 | C16 | 120.2° | 120.0° |
| C17 | C12 | C13 | 119.7° | 120.0° |
| C12 | C17 | H3 | 119.9° | 120.0° |
| C17 | C16 | C15 | 119.8° | 120.0° |
| C17 | C16 | H2 | 120.1° | 119.9° |
| C16 | C17 | H3 | 119.9° | 120.1° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H11 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.1° | 120.1° |
| C16 | C15 | O18 | 120.3° | 120.0° |
| C15 | C16 | H2 | 120.1° | 120.1° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | H1 | 120.0° | 120.0° |
| C14 | C13 | H11 | 120.0° | 120.0° |
| C14 | C15 | O18 | 119.6° | 120.0° |
| C15 | C14 | H1 | 120.0° | 120.0° |
| C15 | O18 | H12 | 109.5° | 114.0° |
| H8 | C08 | H9 | 109.5° | 109.4° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H15 | 109.5° | 109.4° |
| H14 | C20 | H15 | 109.5° | 109.4° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H16 | C21 | H18 | 109.4° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.4° | 109.5° |
| H19 | C22 | H21 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H5 | 180.0° | 179.9° |
| C03 | C02 | C01 | H4 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C02 | C01 | C19 | 179.9° | 180.0° |
| C03 | C02 | C01 | C06 | 0.2° | 0.3° |
| C02 | C03 | C04 | H6 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.0° | 0.0° |
| C03 | C04 | C05 | H6 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C04 | C03 | C02 | H4 | 180.0° | 179.9° |
| C03 | C04 | C05 | H7 | 179.9° | 180.0° |
| C02 | C01 | C19 | C22 | 3.2° | 119.7° |
| C02 | C01 | C19 | C06 | 179.7° | 179.7° |
| C02 | C01 | C19 | C20 | 116.1° | 0.3° |
| C02 | C01 | C19 | C21 | 122.7° | 120.3° |
| C02 | C01 | C06 | C05 | 0.3° | 0.6° |
| C02 | C01 | C06 | O07 | 179.9° | 179.7° |
| C01 | C02 | C03 | H5 | 180.0° | 179.9° |
| C22 | C19 | C01 | C20 | 119.3° | 120.0° |
| C22 | C19 | C01 | C21 | 119.4° | 120.0° |
| C22 | C19 | C01 | C06 | 177.1° | 60.0° |
| C22 | C19 | C20 | C21 | 118.3° | 120.0° |
| C22 | C19 | C20 | H13 | 180.0° | 180.0° |
| C22 | C19 | C20 | H14 | 60.0° | 60.0° |
| C22 | C19 | C20 | H15 | 60.0° | 60.0° |
| C22 | C19 | C21 | H16 | 180.0° | 60.0° |
| C22 | C19 | C21 | H17 | 60.0° | 60.0° |
| C22 | C19 | C21 | H18 | 60.0° | 180.0° |
| C19 | C22 | H19 | H20 | 120.0° | 120.0° |
| C19 | C22 | H19 | H21 | 120.0° | 120.0° |
| C19 | C22 | H20 | H21 | 120.0° | 120.0° |
| C04 | C05 | C06 | C01 | 0.2° | 0.5° |
| C04 | C05 | C06 | H7 | 180.0° | 179.7° |
| C04 | C05 | C06 | O07 | 179.9° | 179.7° |
| C05 | C04 | C03 | H5 | 180.0° | 180.0° |
| C01 | C19 | C20 | C21 | 122.4° | 120.0° |
| C19 | C01 | C06 | C05 | 180.0° | 179.7° |
| C19 | C01 | C06 | O07 | 0.4° | 0.1° |
| C19 | C01 | C02 | H4 | 0.1° | 0.0° |
| C01 | C19 | C20 | H13 | 60.6° | 60.0° |
| C01 | C19 | C20 | H14 | 59.4° | 180.0° |
| C01 | C19 | C20 | H15 | 179.4° | 60.0° |
| C01 | C19 | C21 | H16 | 60.4° | 60.0° |
| C01 | C19 | C21 | H17 | 179.6° | 180.0° |
| C01 | C19 | C21 | H18 | 59.6° | 60.0° |
| C01 | C19 | C22 | H19 | 180.0° | 60.0° |
| C01 | C19 | C22 | H20 | 60.0° | 180.0° |
| C01 | C19 | C22 | H21 | 60.0° | 60.0° |
| C06 | C01 | C19 | C20 | 63.6° | 180.0° |
| C06 | C01 | C19 | C21 | 57.6° | 60.0° |
| C01 | C06 | C05 | O07 | 179.6° | 179.7° |
| C01 | C06 | O07 | C08 | 118.4° | 180.0° |
| C06 | C01 | C02 | H4 | 179.8° | 179.8° |
| C01 | C06 | C05 | H7 | 179.7° | 179.7° |
| C19 | C20 | H13 | H14 | 120.0° | 120.0° |
| C19 | C20 | H13 | H15 | 120.0° | 120.0° |
| C19 | C20 | H14 | H15 | 120.0° | 120.0° |
| C20 | C19 | C21 | H16 | 61.7° | 180.0° |
| C20 | C19 | C21 | H17 | 58.4° | 60.0° |
| C20 | C19 | C21 | H18 | 178.4° | 60.0° |
| C20 | C19 | C22 | H19 | 59.6° | 60.0° |
| C20 | C19 | C22 | H20 | 60.4° | 60.0° |
| C20 | C19 | C22 | H21 | 179.6° | 180.0° |
| C21 | C19 | C20 | H13 | 61.7° | 60.0° |
| C21 | C19 | C20 | H14 | 178.2° | 60.0° |
| C21 | C19 | C20 | H15 | 58.2° | 180.0° |
| C19 | C21 | H16 | H17 | 120.0° | 120.0° |
| C19 | C21 | H16 | H18 | 120.0° | 120.0° |
| C19 | C21 | H17 | H18 | 120.0° | 120.0° |
| C21 | C19 | C22 | H19 | 59.0° | 180.0° |
| C21 | C19 | C22 | H20 | 179.0° | 60.0° |
| C21 | C19 | C22 | H21 | 61.0° | 60.0° |
| C05 | C06 | O07 | C08 | 62.0° | 0.2° |
| C06 | C05 | C04 | H6 | 179.9° | 179.7° |
| C06 | O07 | C08 | C09 | 160.6° | 180.0° |
| O07 | C06 | C05 | H7 | 0.1° | 0.0° |
| C06 | O07 | C08 | H8 | 79.7° | 60.0° |
| C06 | O07 | C08 | H9 | 41.0° | 60.0° |
| O07 | C08 | C09 | H8 | 119.7° | 120.1° |
| O07 | C08 | C09 | H9 | 119.6° | 120.0° |
| O07 | C08 | C09 | N11 | 100.5° | 180.0° |
| O07 | C08 | C09 | O10 | 79.4° | 0.1° |
| O07 | C08 | H8 | H9 | 121.0° | 120.0° |
| C08 | C09 | N11 | O10 | 179.9° | 179.9° |
| C08 | C09 | N11 | C12 | 179.6° | 174.7° |
| C09 | C08 | H8 | H9 | 121.1° | 119.9° |
| C08 | C09 | N11 | H10 | 0.3° | 5.3° |
| C09 | N11 | C12 | H10 | 180.0° | 180.0° |
| C09 | N11 | C12 | C17 | 172.9° | 146.9° |
| C09 | N11 | C12 | C13 | 8.1° | 33.3° |
| N11 | C09 | C08 | H8 | 139.8° | 59.9° |
| N11 | C09 | C08 | H9 | 19.1° | 60.0° |
| C12 | N11 | C09 | O10 | 0.2° | 5.2° |
| N11 | C12 | C17 | C13 | 179.0° | 179.8° |
| N11 | C12 | C17 | C16 | 179.5° | 179.7° |
| N11 | C12 | C13 | C14 | 179.6° | 179.7° |
| N11 | C12 | C17 | H3 | 0.5° | 0.2° |
| N11 | C12 | C13 | H11 | 0.4° | 0.2° |
| O10 | C09 | C08 | H8 | 40.3° | 120.0° |
| O10 | C09 | C08 | H9 | 161.0° | 120.1° |
| O10 | C09 | N11 | H10 | 179.8° | 174.8° |
| C12 | C17 | C16 | H3 | 180.0° | 179.9° |
| C12 | C17 | C16 | C15 | 0.3° | 0.0° |
| C17 | C12 | C13 | C14 | 0.6° | 0.1° |
| C12 | C17 | C16 | H2 | 179.7° | 179.9° |
| C17 | C12 | N11 | H10 | 7.2° | 33.1° |
| C17 | C12 | C13 | H11 | 179.4° | 180.0° |
| C16 | C17 | C12 | C13 | 0.5° | 0.0° |
| C17 | C16 | C15 | H2 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | O18 | 180.0° | 180.0° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C12 | C13 | C14 | H1 | 179.4° | 180.0° |
| C13 | C12 | C17 | H3 | 179.5° | 180.0° |
| C13 | C12 | N11 | H10 | 171.9° | 146.6° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | O18 | 179.8° | 179.9° |
| C16 | C15 | C14 | H1 | 179.7° | 179.9° |
| C15 | C16 | C17 | H3 | 179.8° | 179.9° |
| C16 | C15 | O18 | H12 | 180.0° | 90.0° |
| C13 | C14 | C15 | H1 | 180.0° | 179.9° |
| C13 | C14 | C15 | O18 | 179.9° | 179.9° |
| C14 | C15 | C16 | H2 | 179.8° | 180.0° |
| C15 | C14 | C13 | H11 | 179.4° | 180.0° |
| C14 | C15 | O18 | H12 | 0.2° | 89.9° |
| O18 | C15 | C14 | H1 | 0.1° | 0.0° |
| O18 | C15 | C16 | H2 | 0.0° | 0.1° |
| H1 | C14 | C13 | H11 | 0.6° | 0.1° |
| H2 | C16 | C17 | H3 | 0.3° | 0.0° |
| H4 | C02 | C03 | H5 | 0.0° | 0.0° |
| H5 | C03 | C04 | H6 | 0.0° | 0.1° |
| H6 | C04 | C05 | H7 | 0.1° | 0.0° |
| H13 | C20 | H14 | H15 | 120.0° | 120.0° |
| H16 | C21 | H17 | H18 | 120.0° | 120.0° |
| H19 | C22 | H20 | H21 | 120.0° | 120.0° |
