0XF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C20 | C26 | sing | 1.53Å | 1.54Å | |
| C23 | N2 | sing | 1.46Å | 1.47Å | |
| C23 | C24 | sing | 1.53Å | 1.59Å | |
| N2 | C1 | sing | 1.39Å | 1.39Å | |
| C26 | C24 | sing | 1.53Å | 1.55Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C1 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C1 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | N25 | sing | 1.47Å | 1.48Å | |
| N3 | N4 | sing | 1.28Å | 1.41Å | Aromatic |
| C8 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.38Å | Aromatic |
| C18 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.37Å | Aromatic |
| N4 | C5 | doub | 1.33Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.42Å | |
| C12 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C9 | sing | 1.48Å | 1.49Å | |
| C16 | N7 | sing | 1.39Å | 1.42Å | |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | N11 | sing | 1.35Å | 1.36Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N7 | H16 | sing | 0.97Å | 1.00Å | |
| N11 | H17 | sing | 0.97Å | 1.00Å | |
| N11 | H18 | sing | 0.97Å | 1.00Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| N25 | H24 | sing | 1.01Å | 1.00Å | |
| N25 | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 113.1° | 109.4° |
| C21 | C22 | C23 | 110.4° | 109.5° |
| C22 | C21 | H8 | 108.6° | 109.5° |
| C22 | C21 | H9 | 108.6° | 109.4° |
| C21 | C22 | H10 | 109.2° | 109.5° |
| C21 | C22 | H11 | 109.2° | 109.5° |
| C21 | C20 | C26 | 112.9° | 109.5° |
| C21 | C20 | H6 | 108.6° | 109.4° |
| C21 | C20 | H7 | 108.6° | 109.5° |
| C20 | C21 | H8 | 108.5° | 109.5° |
| C20 | C21 | H9 | 108.5° | 109.5° |
| C22 | C23 | N2 | 110.8° | 109.4° |
| C22 | C23 | C24 | 110.9° | 109.5° |
| C23 | C22 | H10 | 109.2° | 109.5° |
| C23 | C22 | H11 | 109.2° | 109.5° |
| C22 | C23 | H23 | 108.0° | 109.5° |
| C20 | C26 | C24 | 113.5° | 109.5° |
| C26 | C20 | H6 | 108.6° | 109.5° |
| C26 | C20 | H7 | 108.6° | 109.5° |
| C20 | C26 | H13 | 108.5° | 109.5° |
| C20 | C26 | H14 | 108.4° | 109.5° |
| N2 | C23 | C24 | 110.6° | 109.5° |
| C23 | N2 | C1 | 128.0° | 120.0° |
| C23 | N2 | H15 | 104.6° | 120.0° |
| N2 | C23 | H23 | 108.9° | 109.5° |
| C23 | C24 | C26 | 109.3° | 109.5° |
| C23 | C24 | N25 | 113.6° | 109.5° |
| C23 | C24 | H12 | 107.3° | 109.5° |
| C24 | C23 | H23 | 107.4° | 109.5° |
| N2 | C1 | N3 | 118.5° | 120.0° |
| N2 | C1 | C8 | 123.5° | 120.0° |
| C1 | N2 | H15 | 104.7° | 120.0° |
| C26 | C24 | N25 | 110.1° | 109.5° |
| C26 | C24 | H12 | 107.7° | 109.5° |
| C24 | C26 | H13 | 108.5° | 109.5° |
| C24 | C26 | H14 | 108.5° | 109.5° |
| C19 | C18 | N17 | 115.1° | 119.6° |
| C19 | C18 | C12 | 123.1° | 119.6° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | C19 | H22 | 109.5° | 109.4° |
| N3 | C1 | C8 | 118.0° | 120.0° |
| C1 | N3 | N4 | 121.5° | 122.5° |
| C1 | C8 | C6 | 123.2° | 118.0° |
| C1 | C8 | H1 | 118.4° | 121.0° |
| N25 | C24 | H12 | 108.6° | 109.5° |
| C24 | N25 | H24 | 109.5° | 111.0° |
| C24 | N25 | H25 | 109.5° | 111.0° |
| N3 | N4 | C5 | 119.3° | 122.1° |
| C8 | C6 | C5 | 115.9° | 117.8° |
| C8 | C6 | N7 | 122.8° | 121.1° |
| C6 | C8 | H1 | 118.4° | 121.0° |
| N17 | C18 | C12 | 121.8° | 120.8° |
| C18 | N17 | C16 | 121.2° | 121.7° |
| C18 | C12 | C13 | 123.3° | 120.3° |
| C18 | C12 | C14 | 116.7° | 119.3° |
| N17 | C16 | N7 | 121.2° | 119.8° |
| N17 | C16 | C15 | 120.2° | 120.6° |
| N4 | C5 | C6 | 122.1° | 119.7° |
| N4 | C5 | C9 | 116.1° | 120.1° |
| C13 | C12 | C14 | 120.0° | 120.4° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.4° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.4° |
| C5 | C6 | N7 | 121.4° | 121.1° |
| C6 | C5 | C9 | 121.8° | 120.2° |
| C6 | N7 | C16 | 133.3° | 120.0° |
| C6 | N7 | H16 | 113.4° | 120.0° |
| C12 | C14 | C15 | 121.3° | 118.5° |
| C12 | C14 | H19 | 119.4° | 120.8° |
| C5 | C9 | N11 | 116.8° | 120.0° |
| C5 | C9 | O10 | 121.1° | 120.0° |
| N7 | C16 | C15 | 118.6° | 119.7° |
| C16 | N7 | H16 | 113.4° | 120.0° |
| C16 | C15 | C14 | 118.9° | 119.1° |
| C16 | C15 | H5 | 120.6° | 120.5° |
| C14 | C15 | H5 | 120.6° | 120.4° |
| C15 | C14 | H19 | 119.3° | 120.7° |
| N11 | C9 | O10 | 122.1° | 120.0° |
| C9 | N11 | H17 | 120.0° | 120.0° |
| C9 | N11 | H18 | 120.0° | 120.1° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.4° |
| H8 | C21 | H9 | 109.5° | 109.6° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H13 | C26 | H14 | 109.5° | 109.4° |
| H17 | N11 | H18 | 119.9° | 119.9° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H22 | 109.4° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.4° |
| H24 | N25 | H25 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H8 | 120.6° | 120.0° |
| C22 | C21 | C20 | H9 | 120.5° | 119.9° |
| C21 | C22 | C23 | H10 | 120.2° | 120.0° |
| C21 | C22 | C23 | H11 | 120.1° | 120.0° |
| C22 | C21 | C20 | C26 | 50.3° | 60.0° |
| C21 | C22 | C23 | N2 | 177.9° | 60.0° |
| C21 | C22 | C23 | C24 | 58.8° | 60.0° |
| C22 | C21 | C20 | H6 | 70.2° | 180.0° |
| C22 | C21 | C20 | H7 | 170.8° | 60.1° |
| C22 | C21 | H8 | H9 | 118.4° | 120.0° |
| C21 | C22 | H10 | H11 | 119.6° | 120.0° |
| C21 | C22 | C23 | H23 | 58.7° | 180.0° |
| C20 | C21 | C22 | C23 | 55.2° | 60.0° |
| C21 | C20 | C26 | H6 | 120.5° | 120.0° |
| C21 | C20 | C26 | H7 | 120.5° | 120.1° |
| C21 | C20 | C26 | C24 | 49.6° | 60.0° |
| C21 | C20 | H6 | H7 | 118.4° | 119.9° |
| C20 | C21 | H8 | H9 | 118.3° | 120.1° |
| C20 | C21 | C22 | H10 | 175.3° | 60.1° |
| C20 | C21 | C22 | H11 | 65.0° | 180.0° |
| C21 | C20 | C26 | H13 | 170.2° | 60.0° |
| C21 | C20 | C26 | H14 | 71.0° | 180.0° |
| C22 | C23 | N2 | C24 | 123.5° | 120.0° |
| C22 | C23 | N2 | H23 | 118.7° | 120.0° |
| C22 | C23 | C24 | H23 | 117.8° | 120.0° |
| C22 | C23 | N2 | C1 | 163.9° | 85.0° |
| C22 | C23 | C24 | C26 | 57.2° | 60.0° |
| C22 | C23 | C24 | N25 | 66.2° | 180.0° |
| C23 | C22 | C21 | H8 | 175.7° | 179.9° |
| C23 | C22 | C21 | H9 | 65.4° | 60.0° |
| C23 | C22 | H10 | H11 | 119.6° | 120.0° |
| C22 | C23 | C24 | H12 | 173.8° | 60.0° |
| C22 | C23 | N2 | H15 | 41.4° | 95.0° |
| C20 | C26 | C24 | C23 | 52.4° | 60.0° |
| C20 | C26 | C24 | H13 | 120.6° | 120.1° |
| C20 | C26 | C24 | H14 | 120.6° | 120.0° |
| C20 | C26 | C24 | N25 | 73.0° | 180.0° |
| C26 | C20 | H6 | H7 | 118.5° | 120.1° |
| C26 | C20 | C21 | H8 | 170.9° | 180.0° |
| C26 | C20 | C21 | H9 | 70.2° | 59.9° |
| C20 | C26 | C24 | H12 | 168.7° | 60.0° |
| C20 | C26 | H13 | H14 | 118.1° | 120.0° |
| N2 | C23 | C24 | H23 | 118.7° | 120.0° |
| C23 | N2 | C1 | H15 | 122.4° | 180.0° |
| N2 | C23 | C24 | C26 | 179.3° | 60.0° |
| C23 | N2 | C1 | N3 | 172.6° | 180.0° |
| C23 | N2 | C1 | C8 | 6.9° | 0.0° |
| N2 | C23 | C24 | N25 | 57.2° | 60.0° |
| N2 | C23 | C22 | H10 | 57.8° | 180.0° |
| N2 | C23 | C22 | H11 | 62.0° | 60.0° |
| N2 | C23 | C24 | H12 | 62.8° | 180.0° |
| C24 | C23 | N2 | C1 | 72.6° | 155.0° |
| C23 | C24 | C26 | N25 | 125.5° | 120.0° |
| C23 | C24 | C26 | H12 | 116.3° | 120.0° |
| C23 | C24 | N25 | H12 | 119.3° | 120.0° |
| C24 | C23 | C22 | H10 | 179.0° | 60.0° |
| C24 | C23 | C22 | H11 | 61.3° | 180.0° |
| C23 | C24 | C26 | H13 | 173.0° | 60.1° |
| C23 | C24 | C26 | H14 | 68.2° | 180.0° |
| C24 | C23 | N2 | H15 | 164.9° | 25.0° |
| C23 | C24 | N25 | H24 | 180.0° | 180.0° |
| C23 | C24 | N25 | H25 | 60.0° | 56.0° |
| N2 | C1 | N3 | C8 | 179.6° | 180.0° |
| N2 | C1 | N3 | N4 | 179.7° | 180.0° |
| N2 | C1 | C8 | C6 | 179.7° | 180.0° |
| N2 | C1 | C8 | H1 | 0.3° | 0.0° |
| C1 | N2 | C23 | H23 | 45.2° | 35.0° |
| C26 | C24 | N25 | H12 | 117.7° | 120.0° |
| C24 | C26 | C20 | H6 | 70.9° | 180.0° |
| C24 | C26 | C20 | H7 | 170.1° | 60.0° |
| C24 | C26 | H13 | H14 | 118.2° | 120.0° |
| C26 | C24 | C23 | H23 | 60.6° | 180.0° |
| C26 | C24 | N25 | H24 | 57.0° | 60.0° |
| C26 | C24 | N25 | H25 | 177.0° | 176.0° |
| C19 | C18 | N17 | C12 | 179.8° | 179.8° |
| C19 | C18 | N17 | C16 | 180.0° | 180.0° |
| C19 | C18 | C12 | C13 | 0.2° | 0.1° |
| C19 | C18 | C12 | C14 | 179.9° | 180.0° |
| C18 | C19 | H20 | H21 | 120.0° | 120.1° |
| C18 | C19 | H20 | H22 | 120.0° | 120.0° |
| C18 | C19 | H21 | H22 | 120.0° | 119.9° |
| N3 | C1 | C8 | C6 | 0.1° | 0.0° |
| C1 | N3 | N4 | C5 | 0.2° | 0.0° |
| N3 | C1 | C8 | H1 | 179.8° | 180.0° |
| N3 | C1 | N2 | H15 | 64.9° | 0.0° |
| C8 | C1 | N3 | N4 | 0.1° | 0.0° |
| C1 | C8 | C6 | H1 | 180.0° | 180.0° |
| C1 | C8 | C6 | C5 | 0.2° | 0.0° |
| C1 | C8 | C6 | N7 | 179.2° | 180.0° |
| C8 | C1 | N2 | H15 | 115.5° | 180.0° |
| N25 | C24 | C26 | H13 | 47.5° | 60.0° |
| N25 | C24 | C26 | H14 | 166.4° | 60.0° |
| N25 | C24 | C23 | H23 | 176.0° | 60.0° |
| C24 | N25 | H24 | H25 | 120.0° | 124.0° |
| N3 | N4 | C5 | C6 | 0.3° | 0.0° |
| N3 | N4 | C5 | C9 | 179.4° | 180.0° |
| C8 | C6 | C5 | N4 | 0.3° | 0.0° |
| C8 | C6 | C5 | N7 | 179.0° | 180.0° |
| C8 | C6 | C5 | C9 | 179.4° | 180.0° |
| C8 | C6 | N7 | C16 | 4.3° | 99.3° |
| C8 | C6 | N7 | H16 | 175.7° | 80.8° |
| N17 | C18 | C12 | C13 | 180.0° | 179.7° |
| N17 | C18 | C12 | C14 | 0.1° | 0.2° |
| C18 | N17 | C16 | N7 | 179.8° | 180.0° |
| C18 | N17 | C16 | C15 | 0.2° | 0.1° |
| N17 | C18 | C19 | H20 | 0.0° | 89.9° |
| N17 | C18 | C19 | H21 | 120.0° | 150.0° |
| N17 | C18 | C19 | H22 | 120.0° | 30.1° |
| C12 | C18 | N17 | C16 | 0.2° | 0.2° |
| C18 | C12 | C13 | C14 | 179.9° | 179.9° |
| C18 | C12 | C14 | C15 | 0.1° | 0.1° |
| C18 | C12 | C13 | H2 | 90.1° | 90.0° |
| C18 | C12 | C13 | H3 | 150.0° | 30.1° |
| C18 | C12 | C13 | H4 | 30.0° | 150.1° |
| C18 | C12 | C14 | H19 | 179.9° | 180.0° |
| C12 | C18 | C19 | H20 | 179.8° | 90.3° |
| C12 | C18 | C19 | H21 | 59.8° | 29.8° |
| C12 | C18 | C19 | H22 | 60.2° | 149.7° |
| N17 | C16 | N7 | C6 | 0.5° | 174.4° |
| N17 | C16 | N7 | C15 | 180.0° | 180.0° |
| N17 | C16 | C15 | C14 | 0.2° | 0.3° |
| N17 | C16 | C15 | H5 | 179.8° | 180.0° |
| N17 | C16 | N7 | H16 | 179.5° | 5.6° |
| N4 | C5 | C6 | C9 | 179.7° | 180.0° |
| N4 | C5 | C6 | N7 | 179.3° | 180.0° |
| N4 | C5 | C9 | N11 | 7.8° | 2.8° |
| N4 | C5 | C9 | O10 | 171.3° | 177.2° |
| C13 | C12 | C14 | C15 | 180.0° | 180.0° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H4 | 120.0° | 119.9° |
| C12 | C13 | H3 | H4 | 120.0° | 119.9° |
| C13 | C12 | C14 | H19 | 0.0° | 0.1° |
| C5 | C6 | N7 | C16 | 176.8° | 80.7° |
| C6 | C5 | C9 | N11 | 172.5° | 177.3° |
| C6 | C5 | C9 | O10 | 8.4° | 2.8° |
| C5 | C6 | C8 | H1 | 179.7° | 180.0° |
| C5 | C6 | N7 | H16 | 3.2° | 99.2° |
| N7 | C6 | C5 | C9 | 0.4° | 0.0° |
| C6 | N7 | C16 | H16 | 180.0° | 179.9° |
| C6 | N7 | C16 | C15 | 179.5° | 5.6° |
| N7 | C6 | C8 | H1 | 0.8° | 0.0° |
| C12 | C14 | C15 | C16 | 0.1° | 0.3° |
| C12 | C14 | C15 | H19 | 180.0° | 179.9° |
| C14 | C12 | C13 | H2 | 90.1° | 89.9° |
| C14 | C12 | C13 | H3 | 29.9° | 150.0° |
| C14 | C12 | C13 | H4 | 149.9° | 30.0° |
| C12 | C14 | C15 | H5 | 179.9° | 180.0° |
| C5 | C9 | N11 | O10 | 179.1° | 180.0° |
| C5 | C9 | N11 | H17 | 179.1° | 0.0° |
| C5 | C9 | N11 | H18 | 0.9° | 180.0° |
| N7 | C16 | C15 | C14 | 179.8° | 179.7° |
| N7 | C16 | C15 | H5 | 0.2° | 0.0° |
| C16 | C15 | C14 | H5 | 180.0° | 179.7° |
| C15 | C16 | N7 | H16 | 0.5° | 174.5° |
| C16 | C15 | C14 | H19 | 179.9° | 179.7° |
| C9 | N11 | H17 | H18 | 179.9° | 179.9° |
| O10 | C9 | N11 | H17 | 0.0° | 180.0° |
| O10 | C9 | N11 | H18 | 180.0° | 0.1° |
| H2 | C13 | H3 | H4 | 120.0° | 120.0° |
| H5 | C15 | C14 | H19 | 0.1° | 0.1° |
| H6 | C20 | C21 | H8 | 50.3° | 60.0° |
| H6 | C20 | C21 | H9 | 169.3° | 60.1° |
| H6 | C20 | C26 | H13 | 49.7° | 60.0° |
| H6 | C20 | C26 | H14 | 168.5° | 60.0° |
| H7 | C20 | C21 | H8 | 68.6° | 59.9° |
| H7 | C20 | C21 | H9 | 50.3° | 180.0° |
| H7 | C20 | C26 | H13 | 69.3° | 179.9° |
| H7 | C20 | C26 | H14 | 49.5° | 60.0° |
| H8 | C21 | C22 | H10 | 64.1° | 59.9° |
| H8 | C21 | C22 | H11 | 55.6° | 60.0° |
| H9 | C21 | C22 | H10 | 54.8° | 180.0° |
| H9 | C21 | C22 | H11 | 174.5° | 60.0° |
| H10 | C22 | C23 | H23 | 61.5° | 60.0° |
| H11 | C22 | C23 | H23 | 178.8° | 60.0° |
| H12 | C24 | C26 | H13 | 70.7° | 180.0° |
| H12 | C24 | C26 | H14 | 48.1° | 60.0° |
| H12 | C24 | C23 | H23 | 55.9° | 60.0° |
| H12 | C24 | N25 | H24 | 60.7° | 60.0° |
| H12 | C24 | N25 | H25 | 59.3° | 64.0° |
| H15 | N2 | C23 | H23 | 77.3° | 145.0° |
| H20 | C19 | H21 | H22 | 119.9° | 120.0° |
