H39
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | N22 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N22 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | C6 | sing | 1.47Å | 1.49Å | |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C7 | sing | 1.51Å | 1.50Å | |
| C8 | C16 | sing | 1.51Å | 1.47Å | |
| C10 | C9 | sing | 1.39Å | 1.36Å | Aromatic |
| C9 | O27 | sing | 1.37Å | 1.36Å | |
| O28 | C10 | sing | 1.36Å | 1.37Å | |
| O25 | C11 | doub | 1.21Å | 1.26Å | |
| O24 | C11 | sing | 1.35Å | 1.26Å | |
| C16 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | O26 | doub | 1.21Å | 1.22Å | |
| C12 | N23 | sing | 1.35Å | 1.38Å | |
| O28 | C13 | sing | 1.44Å | 1.44Å | |
| C13 | O27 | sing | 1.44Å | 1.43Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C20 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | C20 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C21 | sing | 1.53Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C20 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C21 | sing | 1.53Å | 1.52Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| N23 | C19 | sing | 1.47Å | 1.45Å | |
| C21 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C2 | 122.1° | 120.4° |
| C7 | C1 | H1 | 119.0° | 119.8° |
| C1 | C7 | C6 | 119.4° | 119.9° |
| C1 | C7 | C17 | 117.6° | 120.0° |
| C2 | C1 | H1 | 118.9° | 119.8° |
| C1 | C2 | C9 | 117.5° | 120.4° |
| C1 | C2 | H2 | 121.2° | 119.8° |
| C9 | C2 | H2 | 121.3° | 119.8° |
| C2 | C9 | C10 | 121.1° | 119.9° |
| C2 | C9 | O27 | 125.8° | 131.5° |
| C4 | C3 | C8 | 107.7° | 107.4° |
| C4 | C3 | H3 | 126.2° | 126.3° |
| C3 | C4 | N22 | 107.8° | 108.2° |
| C3 | C4 | H4 | 126.1° | 125.9° |
| C8 | C3 | H3 | 126.2° | 126.3° |
| C3 | C8 | C5 | 106.7° | 107.4° |
| C3 | C8 | C16 | 126.7° | 126.3° |
| N22 | C4 | H4 | 126.1° | 125.9° |
| C4 | N22 | C5 | 109.4° | 108.7° |
| C4 | N22 | HN22 | 125.3° | 125.7° |
| N22 | C5 | C8 | 108.4° | 108.2° |
| N22 | C5 | H5 | 125.8° | 125.9° |
| C5 | N22 | HN22 | 125.3° | 125.6° |
| C8 | C5 | H5 | 125.8° | 125.9° |
| C5 | C8 | C16 | 126.6° | 126.3° |
| C11 | C6 | C7 | 124.7° | 120.2° |
| C11 | C6 | C10 | 117.9° | 120.1° |
| C6 | C11 | O25 | 116.5° | 120.0° |
| C6 | C11 | O24 | 117.9° | 120.0° |
| C7 | C6 | C10 | 117.5° | 119.7° |
| C6 | C7 | C17 | 123.0° | 120.0° |
| C6 | C10 | C9 | 122.3° | 119.7° |
| C6 | C10 | O28 | 126.0° | 131.6° |
| C7 | C17 | C21 | 115.6° | 109.5° |
| C7 | C17 | H17 | 107.9° | 109.5° |
| C7 | C17 | H17A | 107.9° | 109.4° |
| C8 | C16 | C12 | 110.8° | 109.4° |
| C8 | C16 | H16 | 109.2° | 109.4° |
| C8 | C16 | H16A | 109.1° | 109.5° |
| C10 | C9 | O27 | 113.0° | 108.6° |
| C9 | C10 | O28 | 111.6° | 108.7° |
| C9 | O27 | C13 | 99.0° | 105.4° |
| C10 | O28 | C13 | 99.4° | 105.5° |
| O25 | C11 | O24 | 125.5° | 120.0° |
| C11 | O24 | HO24 | 109.5° | 117.0° |
| C16 | C12 | O26 | 121.2° | 120.0° |
| C16 | C12 | N23 | 113.1° | 120.0° |
| C12 | C16 | H16 | 109.1° | 109.5° |
| C12 | C16 | H16A | 109.1° | 109.5° |
| O26 | C12 | N23 | 125.7° | 120.0° |
| C12 | N23 | C19 | 120.5° | 120.0° |
| C12 | N23 | HN23 | 119.8° | 120.0° |
| O28 | C13 | O27 | 113.4° | 103.7° |
| O28 | C13 | H13 | 108.5° | 110.7° |
| O28 | C13 | H13A | 108.5° | 110.7° |
| O27 | C13 | H13 | 108.5° | 110.5° |
| O27 | C13 | H13A | 108.5° | 110.6° |
| H13 | C13 | H13A | 109.5° | 110.5° |
| C20 | C14 | H14 | 109.5° | 109.5° |
| C20 | C14 | H14A | 109.5° | 109.5° |
| C20 | C14 | H14B | 109.5° | 109.5° |
| C14 | C20 | C15 | 109.5° | 109.4° |
| C14 | C20 | C18 | 112.3° | 109.5° |
| C14 | C20 | H20 | 108.9° | 109.5° |
| H14 | C14 | H14A | 109.4° | 109.4° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| C20 | C15 | H15 | 109.5° | 109.5° |
| C20 | C15 | H15A | 109.5° | 109.5° |
| C20 | C15 | H15B | 109.5° | 109.5° |
| C15 | C20 | C18 | 108.5° | 109.5° |
| C15 | C20 | H20 | 108.9° | 109.4° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.4° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| C21 | C17 | H17 | 107.9° | 109.5° |
| C21 | C17 | H17A | 107.9° | 109.5° |
| C17 | C21 | C18 | 110.3° | 109.5° |
| C17 | C21 | C19 | 109.9° | 109.5° |
| C17 | C21 | H21 | 109.3° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| C20 | C18 | C21 | 115.0° | 109.5° |
| C20 | C18 | H18 | 108.1° | 109.5° |
| C20 | C18 | H18A | 108.1° | 109.5° |
| C18 | C20 | H20 | 108.7° | 109.5° |
| C21 | C18 | H18 | 108.1° | 109.4° |
| C21 | C18 | H18A | 108.1° | 109.4° |
| C18 | C21 | C19 | 108.8° | 109.4° |
| C18 | C21 | H21 | 109.3° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| N23 | C19 | C21 | 112.7° | 109.5° |
| N23 | C19 | H19 | 108.7° | 109.5° |
| N23 | C19 | H19A | 108.7° | 109.5° |
| C19 | N23 | HN23 | 119.7° | 120.0° |
| C21 | C19 | H19 | 108.7° | 109.4° |
| C21 | C19 | H19A | 108.6° | 109.4° |
| C19 | C21 | H21 | 109.3° | 109.4° |
| H19 | C19 | H19A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C2 | H1 | 180.0° | 179.7° |
| C7 | C1 | C2 | C9 | 0.4° | 0.3° |
| C7 | C1 | C2 | H2 | 179.6° | 179.8° |
| C1 | C7 | C6 | C11 | 179.9° | 180.0° |
| C1 | C7 | C6 | C17 | 178.1° | 179.9° |
| C1 | C7 | C6 | C10 | 0.7° | 0.5° |
| C1 | C7 | C17 | C21 | 47.7° | 95.1° |
| C1 | C7 | C17 | H17 | 168.6° | 24.9° |
| C1 | C7 | C17 | H17A | 73.2° | 144.9° |
| C1 | C2 | C9 | H2 | 180.0° | 180.0° |
| C2 | C1 | C7 | C6 | 0.6° | 0.0° |
| C2 | C1 | C7 | C17 | 178.8° | 179.9° |
| C1 | C2 | C9 | C10 | 0.4° | 0.0° |
| C1 | C2 | C9 | O27 | 179.2° | 180.0° |
| H1 | C1 | C2 | C9 | 179.6° | 180.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.0° |
| H1 | C1 | C7 | C6 | 179.4° | 179.7° |
| H1 | C1 | C7 | C17 | 1.2° | 0.2° |
| C2 | C9 | C10 | C6 | 0.5° | 0.5° |
| C2 | C9 | C10 | O27 | 179.6° | 180.0° |
| C2 | C9 | C10 | O28 | 179.5° | 179.9° |
| C2 | C9 | O27 | C13 | 168.7° | 162.7° |
| H2 | C2 | C9 | C10 | 179.6° | 180.0° |
| H2 | C2 | C9 | O27 | 0.8° | 0.0° |
| C4 | C3 | C8 | H3 | 180.0° | 179.8° |
| C3 | C4 | N22 | H4 | 180.0° | 179.9° |
| C3 | C4 | N22 | C5 | 0.1° | 0.3° |
| C4 | C3 | C8 | C5 | 0.1° | 0.2° |
| C4 | C3 | C8 | C16 | 179.8° | 179.7° |
| C3 | C4 | N22 | HN22 | 179.9° | 180.0° |
| C8 | C3 | C4 | N22 | 0.0° | 0.0° |
| C8 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C8 | C5 | N22 | 0.1° | 0.4° |
| C3 | C8 | C5 | C16 | 179.7° | 179.9° |
| C3 | C8 | C5 | H5 | 179.9° | 180.0° |
| C3 | C8 | C16 | C12 | 81.2° | 90.1° |
| C3 | C8 | C16 | H16 | 39.0° | 150.0° |
| C3 | C8 | C16 | H16A | 158.6° | 30.0° |
| H3 | C3 | C4 | N22 | 179.9° | 179.7° |
| H3 | C3 | C4 | H4 | 0.1° | 0.2° |
| H3 | C3 | C8 | C5 | 179.9° | 180.0° |
| H3 | C3 | C8 | C16 | 0.1° | 0.1° |
| C4 | N22 | C5 | HN22 | 180.0° | 179.7° |
| C4 | N22 | C5 | C8 | 0.1° | 0.4° |
| C4 | N22 | C5 | H5 | 179.9° | 180.0° |
| H4 | C4 | N22 | C5 | 180.0° | 179.8° |
| H4 | C4 | N22 | HN22 | 0.1° | 0.1° |
| N22 | C5 | C8 | H5 | 180.0° | 179.6° |
| N22 | C5 | C8 | C16 | 179.9° | 179.5° |
| C5 | C8 | C16 | C12 | 99.2° | 90.1° |
| C5 | C8 | C16 | H16 | 140.6° | 29.9° |
| C5 | C8 | C16 | H16A | 21.0° | 149.9° |
| C8 | C5 | N22 | HN22 | 179.9° | 179.9° |
| H5 | C5 | C8 | C16 | 0.1° | 0.1° |
| H5 | C5 | N22 | HN22 | 0.1° | 0.2° |
| C11 | C6 | C7 | C10 | 179.5° | 179.5° |
| C11 | C6 | C7 | C17 | 1.7° | 0.1° |
| C11 | C6 | C10 | C9 | 179.8° | 179.7° |
| C11 | C6 | C10 | O28 | 1.0° | 0.5° |
| C6 | C11 | O25 | O24 | 177.8° | 180.0° |
| C6 | C11 | O24 | HO24 | 177.8° | 174.9° |
| C7 | C6 | C10 | C9 | 0.7° | 0.7° |
| C7 | C6 | C10 | O28 | 179.5° | 180.0° |
| C7 | C6 | C11 | O25 | 51.9° | 85.0° |
| C7 | C6 | C11 | O24 | 130.1° | 94.9° |
| C6 | C7 | C17 | C21 | 134.1° | 84.8° |
| C6 | C7 | C17 | H17 | 13.2° | 155.2° |
| C6 | C7 | C17 | H17A | 105.0° | 35.2° |
| C10 | C6 | C7 | C17 | 178.8° | 179.6° |
| C6 | C10 | C9 | O28 | 179.0° | 179.4° |
| C6 | C10 | C9 | O27 | 179.1° | 179.5° |
| C10 | C6 | C11 | O25 | 127.5° | 94.5° |
| C10 | C6 | C11 | O24 | 50.5° | 85.6° |
| C6 | C10 | O28 | C13 | 168.2° | 163.3° |
| C7 | C17 | C21 | H17 | 120.9° | 120.0° |
| C7 | C17 | C21 | H17A | 120.9° | 120.0° |
| C7 | C17 | H17 | H17A | 117.2° | 119.9° |
| C7 | C17 | C21 | C18 | 175.1° | 174.5° |
| C7 | C17 | C21 | C19 | 65.0° | 65.5° |
| C7 | C17 | C21 | H21 | 54.9° | 54.4° |
| C8 | C16 | C12 | H16 | 120.2° | 119.9° |
| C8 | C16 | C12 | H16A | 120.2° | 120.0° |
| C8 | C16 | C12 | O26 | 55.4° | 0.0° |
| C8 | C16 | C12 | N23 | 124.9° | 180.0° |
| C8 | C16 | H16 | H16A | 119.4° | 120.0° |
| C9 | C10 | O28 | C13 | 10.8° | 17.4° |
| C10 | C9 | O27 | C13 | 10.9° | 17.2° |
| O27 | C9 | C10 | O28 | 0.1° | 0.1° |
| C9 | O27 | C13 | O28 | 18.4° | 27.1° |
| C9 | O27 | C13 | H13 | 102.1° | 91.5° |
| C9 | O27 | C13 | H13A | 139.0° | 145.8° |
| C10 | O28 | C13 | O27 | 18.5° | 27.2° |
| C10 | O28 | C13 | H13 | 102.1° | 91.3° |
| C10 | O28 | C13 | H13A | 139.1° | 145.8° |
| O25 | C11 | O24 | HO24 | 0.0° | 5.1° |
| C16 | C12 | O26 | N23 | 179.6° | 180.0° |
| C12 | C16 | H16 | H16A | 119.4° | 120.1° |
| C16 | C12 | N23 | C19 | 168.5° | 180.0° |
| C16 | C12 | N23 | HN23 | 11.5° | 0.0° |
| O26 | C12 | C16 | H16 | 175.6° | 120.0° |
| O26 | C12 | C16 | H16A | 64.8° | 120.0° |
| O26 | C12 | N23 | C19 | 11.2° | 0.0° |
| O26 | C12 | N23 | HN23 | 168.8° | 180.0° |
| N23 | C12 | C16 | H16 | 4.7° | 60.0° |
| N23 | C12 | C16 | H16A | 114.9° | 60.0° |
| C12 | N23 | C19 | HN23 | 180.0° | 180.0° |
| C12 | N23 | C19 | C21 | 122.5° | 173.0° |
| C12 | N23 | C19 | H19 | 117.0° | 67.0° |
| C12 | N23 | C19 | H19A | 2.0° | 53.0° |
| O28 | C13 | O27 | H13 | 120.6° | 118.7° |
| O28 | C13 | O27 | H13A | 120.6° | 118.7° |
| O28 | C13 | H13 | H13A | 118.2° | 122.9° |
| O27 | C13 | H13 | H13A | 118.2° | 122.7° |
| C20 | C14 | H14 | H14A | 120.0° | 120.0° |
| C20 | C14 | H14 | H14B | 120.0° | 120.1° |
| C20 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C20 | C15 | C18 | 122.9° | 120.0° |
| C14 | C20 | C15 | H20 | 119.0° | 120.0° |
| C14 | C20 | C15 | H15 | 180.0° | 55.4° |
| C14 | C20 | C15 | H15A | 60.0° | 64.5° |
| C14 | C20 | C15 | H15B | 60.0° | 175.4° |
| C14 | C20 | C18 | H20 | 120.6° | 120.0° |
| C14 | C20 | C18 | C21 | 54.0° | 177.7° |
| C14 | C20 | C18 | H18 | 174.8° | 62.3° |
| C14 | C20 | C18 | H18A | 66.9° | 57.7° |
| H14 | C14 | H14A | H14B | 119.9° | 120.0° |
| H14 | C14 | C20 | C15 | 180.0° | 55.1° |
| H14 | C14 | C20 | C18 | 59.4° | 175.1° |
| H14 | C14 | C20 | H20 | 61.1° | 64.9° |
| H14A | C14 | C20 | C15 | 60.0° | 175.1° |
| H14A | C14 | C20 | C18 | 60.6° | 64.9° |
| H14A | C14 | C20 | H20 | 179.0° | 55.1° |
| H14B | C14 | C20 | C15 | 60.0° | 65.0° |
| H14B | C14 | C20 | C18 | 179.4° | 55.0° |
| H14B | C14 | C20 | H20 | 58.9° | 175.1° |
| C20 | C15 | H15 | H15A | 120.0° | 120.0° |
| C20 | C15 | H15 | H15B | 120.0° | 120.0° |
| C20 | C15 | H15A | H15B | 120.0° | 120.0° |
| C15 | C20 | C18 | H20 | 118.2° | 120.0° |
| C15 | C20 | C18 | C21 | 175.2° | 62.3° |
| C15 | C20 | C18 | H18 | 64.0° | 57.6° |
| C15 | C20 | C18 | H18A | 54.3° | 177.7° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H15 | C15 | C20 | C18 | 57.1° | 175.5° |
| H15 | C15 | C20 | H20 | 61.0° | 64.5° |
| H15A | C15 | C20 | C18 | 177.1° | 55.5° |
| H15A | C15 | C20 | H20 | 59.0° | 175.5° |
| H15B | C15 | C20 | C18 | 62.8° | 64.6° |
| H15B | C15 | C20 | H20 | 179.0° | 55.4° |
| C21 | C17 | H17 | H17A | 117.2° | 120.1° |
| C17 | C21 | C18 | C20 | 62.3° | 172.8° |
| C17 | C21 | C18 | C19 | 120.6° | 120.0° |
| C17 | C21 | C18 | H21 | 120.2° | 120.0° |
| C17 | C21 | C18 | H18 | 58.5° | 52.8° |
| C17 | C21 | C18 | H18A | 176.9° | 67.2° |
| C17 | C21 | C19 | N23 | 49.3° | 170.6° |
| C17 | C21 | C19 | H21 | 119.9° | 120.0° |
| C17 | C21 | C19 | H19 | 71.3° | 50.6° |
| C17 | C21 | C19 | H19A | 169.8° | 69.3° |
| H17 | C17 | C21 | C18 | 64.0° | 65.5° |
| H17 | C17 | C21 | C19 | 55.9° | 54.5° |
| H17 | C17 | C21 | H21 | 175.8° | 174.5° |
| H17A | C17 | C21 | C18 | 54.2° | 54.5° |
| H17A | C17 | C21 | C19 | 174.1° | 174.5° |
| H17A | C17 | C21 | H21 | 66.0° | 65.5° |
| C20 | C18 | C21 | H18 | 120.8° | 120.0° |
| C20 | C18 | C21 | H18A | 120.8° | 120.0° |
| C20 | C18 | H18 | H18A | 117.5° | 120.0° |
| C20 | C18 | C21 | C19 | 177.1° | 67.2° |
| C20 | C18 | C21 | H21 | 57.9° | 52.7° |
| C21 | C18 | H18 | H18A | 117.5° | 119.9° |
| C18 | C21 | C19 | N23 | 71.6° | 69.3° |
| C18 | C21 | C19 | H21 | 119.2° | 119.9° |
| C18 | C21 | C19 | H19 | 167.9° | 170.7° |
| C18 | C21 | C19 | H19A | 48.9° | 50.7° |
| C21 | C18 | C20 | H20 | 66.6° | 57.6° |
| H18 | C18 | C21 | C19 | 62.1° | 172.8° |
| H18 | C18 | C20 | H20 | 54.2° | 177.6° |
| H18 | C18 | C21 | H21 | 178.7° | 67.3° |
| H18A | C18 | C21 | C19 | 56.3° | 52.9° |
| H18A | C18 | C20 | H20 | 172.6° | 62.4° |
| H18A | C18 | C21 | H21 | 62.9° | 172.8° |
| N23 | C19 | C21 | H19 | 120.5° | 120.0° |
| N23 | C19 | C21 | H19A | 120.5° | 120.1° |
| N23 | C19 | H19 | H19A | 118.5° | 120.1° |
| N23 | C19 | C21 | H21 | 169.2° | 50.6° |
| C21 | C19 | H19 | H19A | 118.5° | 119.9° |
| C21 | C19 | N23 | HN23 | 57.6° | 7.0° |
| H19 | C19 | C21 | H21 | 48.7° | 69.4° |
| H19 | C19 | N23 | HN23 | 63.0° | 113.0° |
| H19A | C19 | C21 | H21 | 70.3° | 170.7° |
| H19A | C19 | N23 | HN23 | 178.0° | 127.0° |
