6LD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.49Å | |
| C1 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | N15 | sing | 1.47Å | 1.48Å | |
| C14 | C16 | sing | 1.53Å | 1.55Å | |
| O20 | C17 | doub | 1.21Å | 1.23Å | |
| N15 | C17 | sing | 1.35Å | 1.36Å | |
| C16 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | C19 | sing | 1.51Å | 1.54Å | |
| O25 | C21 | doub | 1.21Å | 1.20Å | |
| C19 | C23 | sing | 1.53Å | 1.55Å | |
| C21 | C18 | sing | 1.51Å | 1.51Å | |
| C21 | O24 | sing | 1.34Å | 1.33Å | |
| C18 | C22 | sing | 1.53Å | 1.57Å | |
| C23 | C26 | sing | 1.51Å | 1.53Å | |
| C26 | O28 | doub | 1.21Å | 1.23Å | |
| C26 | O27 | sing | 1.34Å | 1.36Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å | |
| N15 | H23 | sing | 0.97Å | 1.00Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| O27 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C9 | C5 | 119.6° | 120.1° |
| C9 | C12 | C10 | 120.6° | 120.2° |
| C9 | C12 | H2 | 119.7° | 119.9° |
| C12 | C9 | H21 | 120.2° | 120.0° |
| C9 | C5 | C2 | 119.8° | 119.9° |
| C9 | C5 | H17 | 120.1° | 120.0° |
| C5 | C9 | H21 | 120.2° | 120.0° |
| C12 | C10 | C6 | 119.6° | 120.1° |
| C10 | C12 | H2 | 119.7° | 119.9° |
| C12 | C10 | H22 | 120.2° | 120.0° |
| C5 | C2 | C6 | 120.0° | 119.8° |
| C5 | C2 | C1 | 120.9° | 120.1° |
| C2 | C5 | H17 | 120.1° | 120.1° |
| C10 | C6 | C2 | 120.3° | 119.9° |
| C10 | C6 | H18 | 119.8° | 120.0° |
| C6 | C10 | H22 | 120.2° | 119.9° |
| C6 | C2 | C1 | 119.0° | 120.1° |
| C2 | C6 | H18 | 119.9° | 120.1° |
| C2 | C1 | C4 | 119.4° | 120.1° |
| C2 | C1 | C3 | 121.0° | 120.1° |
| C4 | C1 | C3 | 119.4° | 119.8° |
| C1 | C4 | C8 | 119.9° | 119.9° |
| C1 | C4 | H16 | 120.1° | 120.1° |
| C1 | C3 | C7 | 121.0° | 119.9° |
| C1 | C3 | H1 | 119.5° | 120.0° |
| C4 | C8 | C11 | 120.2° | 120.1° |
| C8 | C4 | H16 | 120.1° | 120.1° |
| C4 | C8 | H20 | 119.9° | 119.9° |
| C3 | C7 | C11 | 119.8° | 120.1° |
| C7 | C3 | H1 | 119.5° | 120.1° |
| C3 | C7 | H19 | 120.1° | 119.9° |
| C8 | C11 | C7 | 119.5° | 120.2° |
| C8 | C11 | C13 | 121.1° | 119.9° |
| C11 | C8 | H20 | 119.9° | 119.9° |
| C7 | C11 | C13 | 119.3° | 119.8° |
| C11 | C7 | H19 | 120.1° | 119.9° |
| C11 | C13 | C14 | 106.5° | 109.5° |
| C11 | C13 | H3 | 110.2° | 109.4° |
| C11 | C13 | H4 | 110.2° | 109.5° |
| C13 | C14 | N15 | 111.2° | 109.5° |
| C13 | C14 | C16 | 110.6° | 109.5° |
| C14 | C13 | H3 | 110.2° | 109.5° |
| C14 | C13 | H4 | 110.2° | 109.5° |
| C13 | C14 | H5 | 110.3° | 109.5° |
| N15 | C14 | C16 | 103.0° | 109.5° |
| C14 | N15 | C17 | 121.4° | 120.0° |
| N15 | C14 | H5 | 111.3° | 109.4° |
| C14 | N15 | H23 | 119.3° | 119.9° |
| C14 | C16 | C18 | 115.2° | 109.5° |
| C16 | C14 | H5 | 110.3° | 109.4° |
| C14 | C16 | H6 | 108.0° | 109.5° |
| C14 | C16 | H7 | 108.0° | 109.5° |
| O20 | C17 | N15 | 120.9° | 120.0° |
| O20 | C17 | C19 | 120.0° | 120.0° |
| N15 | C17 | C19 | 118.8° | 120.0° |
| C17 | N15 | H23 | 119.3° | 120.0° |
| C16 | C18 | C21 | 109.2° | 109.5° |
| C16 | C18 | C22 | 111.3° | 109.4° |
| C18 | C16 | H6 | 108.0° | 109.4° |
| C18 | C16 | H7 | 108.0° | 109.5° |
| C16 | C18 | H8 | 109.7° | 109.5° |
| C17 | C19 | C23 | 114.3° | 109.4° |
| C17 | C19 | H9 | 108.2° | 109.5° |
| C17 | C19 | H10 | 108.3° | 109.5° |
| O25 | C21 | C18 | 122.6° | 120.0° |
| O25 | C21 | O24 | 119.9° | 119.9° |
| C19 | C23 | C26 | 116.8° | 109.4° |
| C23 | C19 | H9 | 108.3° | 109.5° |
| C23 | C19 | H10 | 108.3° | 109.5° |
| C19 | C23 | H14 | 107.6° | 109.5° |
| C19 | C23 | H15 | 107.6° | 109.5° |
| C18 | C21 | O24 | 117.5° | 120.0° |
| C21 | C18 | C22 | 106.6° | 109.5° |
| C21 | C18 | H8 | 110.4° | 109.5° |
| C21 | O24 | H24 | 109.5° | 117.1° |
| C22 | C18 | H8 | 109.6° | 109.5° |
| C18 | C22 | H11 | 109.5° | 109.5° |
| C18 | C22 | H12 | 109.5° | 109.4° |
| C18 | C22 | H13 | 109.4° | 109.5° |
| C23 | C26 | O28 | 121.8° | 120.0° |
| C23 | C26 | O27 | 114.5° | 120.0° |
| C26 | C23 | H14 | 107.6° | 109.5° |
| C26 | C23 | H15 | 107.6° | 109.5° |
| O28 | C26 | O27 | 123.6° | 120.0° |
| C26 | O27 | H25 | 109.5° | 117.1° |
| H3 | C13 | H4 | 109.4° | 109.4° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H13 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C9 | C5 | H21 | 180.0° | 179.7° |
| C9 | C12 | C10 | H2 | 180.0° | 179.5° |
| C12 | C9 | C5 | C2 | 3.7° | 0.0° |
| C9 | C12 | C10 | C6 | 2.3° | 0.5° |
| C12 | C9 | C5 | H17 | 176.3° | 180.0° |
| C9 | C12 | C10 | H22 | 177.7° | 180.0° |
| C5 | C9 | C12 | C10 | 4.4° | 0.2° |
| C9 | C5 | C2 | H17 | 180.0° | 180.0° |
| C9 | C5 | C2 | C6 | 1.2° | 0.0° |
| C9 | C5 | C2 | C1 | 177.3° | 179.7° |
| C5 | C9 | C12 | H2 | 175.7° | 179.7° |
| C12 | C10 | C6 | H22 | 180.0° | 179.5° |
| C12 | C10 | C6 | C2 | 0.3° | 0.6° |
| C12 | C10 | C6 | H18 | 179.7° | 179.5° |
| C10 | C12 | C9 | H21 | 175.6° | 179.9° |
| C5 | C2 | C6 | C10 | 0.9° | 0.3° |
| C5 | C2 | C6 | C1 | 176.3° | 179.7° |
| C5 | C2 | C1 | C4 | 46.2° | 0.3° |
| C5 | C2 | C1 | C3 | 139.0° | 179.5° |
| C5 | C2 | C6 | H18 | 179.1° | 179.7° |
| C2 | C5 | C9 | H21 | 176.2° | 179.7° |
| C10 | C6 | C2 | H18 | 180.0° | 180.0° |
| C10 | C6 | C2 | C1 | 175.4° | 180.0° |
| C6 | C10 | C12 | H2 | 177.7° | 180.0° |
| C6 | C2 | C1 | C4 | 130.0° | 180.0° |
| C6 | C2 | C1 | C3 | 44.8° | 0.2° |
| C6 | C2 | C5 | H17 | 178.9° | 180.0° |
| C2 | C6 | C10 | H22 | 179.7° | 179.9° |
| C2 | C1 | C4 | C3 | 174.9° | 179.8° |
| C2 | C1 | C4 | C8 | 177.8° | 179.7° |
| C2 | C1 | C3 | C7 | 179.1° | 179.8° |
| C2 | C1 | C3 | H1 | 0.9° | 0.3° |
| C2 | C1 | C4 | H16 | 2.2° | 0.2° |
| C1 | C2 | C5 | H17 | 2.7° | 0.3° |
| C1 | C2 | C6 | H18 | 4.6° | 0.0° |
| C1 | C4 | C8 | H16 | 180.0° | 179.9° |
| C4 | C1 | C3 | C7 | 6.1° | 0.0° |
| C1 | C4 | C8 | C11 | 0.7° | 0.1° |
| C4 | C1 | C3 | H1 | 173.9° | 179.9° |
| C1 | C4 | C8 | H20 | 179.2° | 180.0° |
| C3 | C1 | C4 | C8 | 2.9° | 0.1° |
| C1 | C3 | C7 | H1 | 180.0° | 179.9° |
| C1 | C3 | C7 | C11 | 5.6° | 0.0° |
| C3 | C1 | C4 | H16 | 177.1° | 180.0° |
| C1 | C3 | C7 | H19 | 174.4° | 180.0° |
| C4 | C8 | C11 | H20 | 180.0° | 180.0° |
| C4 | C8 | C11 | C7 | 1.2° | 0.0° |
| C4 | C8 | C11 | C13 | 177.7° | 180.0° |
| C3 | C7 | C11 | C8 | 1.9° | 0.1° |
| C3 | C7 | C11 | H19 | 180.0° | 179.9° |
| C3 | C7 | C11 | C13 | 174.7° | 179.9° |
| C8 | C11 | C7 | C13 | 176.6° | 180.0° |
| C8 | C11 | C13 | C14 | 104.9° | 90.0° |
| C8 | C11 | C13 | H3 | 14.7° | 30.0° |
| C8 | C11 | C13 | H4 | 135.6° | 150.0° |
| C11 | C8 | C4 | H16 | 179.3° | 180.0° |
| C8 | C11 | C7 | H19 | 178.1° | 180.0° |
| C7 | C11 | C13 | C14 | 71.6° | 90.0° |
| C11 | C7 | C3 | H1 | 174.4° | 179.9° |
| C7 | C11 | C13 | H3 | 168.8° | 150.0° |
| C7 | C11 | C13 | H4 | 47.9° | 30.0° |
| C7 | C11 | C8 | H20 | 178.8° | 180.0° |
| C11 | C13 | C14 | H3 | 119.5° | 120.0° |
| C11 | C13 | C14 | H4 | 119.6° | 120.0° |
| C11 | C13 | C14 | N15 | 74.4° | 64.9° |
| C11 | C13 | C14 | C16 | 171.8° | 175.0° |
| C11 | C13 | H3 | H4 | 121.4° | 120.0° |
| C11 | C13 | C14 | H5 | 49.5° | 55.0° |
| C13 | C11 | C7 | H19 | 5.3° | 0.0° |
| C13 | C11 | C8 | H20 | 2.2° | 0.0° |
| C13 | C14 | N15 | C16 | 118.5° | 120.1° |
| C13 | C14 | N15 | H5 | 123.3° | 120.0° |
| C13 | C14 | C16 | H5 | 122.3° | 120.0° |
| C13 | C14 | N15 | C17 | 110.0° | 157.7° |
| C13 | C14 | C16 | C18 | 162.8° | 66.2° |
| C14 | C13 | H3 | H4 | 121.4° | 120.0° |
| C13 | C14 | C16 | H6 | 76.4° | 173.8° |
| C13 | C14 | C16 | H7 | 41.9° | 53.7° |
| C13 | C14 | N15 | H23 | 70.0° | 22.4° |
| N15 | C14 | C16 | H5 | 118.9° | 119.9° |
| C14 | N15 | C17 | O20 | 7.8° | 5.0° |
| C14 | N15 | C17 | H23 | 180.0° | 180.0° |
| N15 | C14 | C16 | C18 | 78.4° | 173.7° |
| C14 | N15 | C17 | C19 | 178.1° | 175.0° |
| N15 | C14 | C13 | H3 | 45.2° | 55.0° |
| N15 | C14 | C13 | H4 | 166.1° | 175.0° |
| N15 | C14 | C16 | H6 | 42.5° | 53.8° |
| N15 | C14 | C16 | H7 | 160.8° | 66.3° |
| C16 | C14 | N15 | C17 | 131.6° | 82.3° |
| C14 | C16 | C18 | H6 | 120.9° | 120.0° |
| C14 | C16 | C18 | H7 | 120.8° | 120.0° |
| C14 | C16 | C18 | C21 | 65.4° | 174.8° |
| C14 | C16 | C18 | C22 | 177.2° | 65.2° |
| C16 | C14 | C13 | H3 | 68.7° | 65.0° |
| C16 | C14 | C13 | H4 | 52.2° | 55.0° |
| C14 | C16 | H6 | H7 | 117.4° | 120.0° |
| C14 | C16 | C18 | H8 | 55.7° | 54.8° |
| C16 | C14 | N15 | H23 | 48.5° | 97.7° |
| O20 | C17 | N15 | C19 | 174.1° | 180.0° |
| O20 | C17 | C19 | C23 | 167.9° | 0.0° |
| O20 | C17 | C19 | H9 | 47.2° | 120.0° |
| O20 | C17 | C19 | H10 | 71.3° | 120.0° |
| O20 | C17 | N15 | H23 | 172.1° | 175.0° |
| N15 | C17 | C19 | C23 | 17.9° | 180.0° |
| C17 | N15 | C14 | H5 | 13.3° | 37.7° |
| N15 | C17 | C19 | H9 | 138.6° | 60.0° |
| N15 | C17 | C19 | H10 | 102.8° | 60.0° |
| C16 | C18 | C21 | O25 | 57.5° | 0.1° |
| C16 | C18 | C21 | C22 | 120.4° | 120.0° |
| C16 | C18 | C21 | H8 | 120.7° | 120.0° |
| C16 | C18 | C21 | O24 | 121.5° | 180.0° |
| C16 | C18 | C22 | H8 | 121.6° | 120.0° |
| C18 | C16 | C14 | H5 | 40.5° | 53.8° |
| C18 | C16 | H6 | H7 | 117.4° | 120.0° |
| C16 | C18 | C22 | H11 | 180.0° | 64.2° |
| C16 | C18 | C22 | H12 | 60.0° | 175.7° |
| C16 | C18 | C22 | H13 | 60.0° | 55.8° |
| C17 | C19 | C23 | H9 | 120.7° | 120.0° |
| C17 | C19 | C23 | H10 | 120.7° | 120.0° |
| C17 | C19 | C23 | C26 | 156.1° | 180.0° |
| C17 | C19 | H9 | H10 | 117.8° | 120.0° |
| C17 | C19 | C23 | H14 | 82.8° | 60.0° |
| C17 | C19 | C23 | H15 | 35.1° | 60.0° |
| C19 | C17 | N15 | H23 | 1.9° | 5.0° |
| O25 | C21 | C18 | O24 | 179.0° | 179.9° |
| O25 | C21 | C18 | C22 | 62.9° | 120.0° |
| O25 | C21 | C18 | H8 | 178.2° | 120.0° |
| O25 | C21 | O24 | H24 | 0.0° | 0.0° |
| C19 | C23 | C26 | H14 | 121.1° | 120.0° |
| C19 | C23 | C26 | H15 | 121.0° | 120.0° |
| C19 | C23 | C26 | O28 | 17.7° | 0.0° |
| C19 | C23 | C26 | O27 | 161.3° | 180.0° |
| C23 | C19 | H9 | H10 | 117.8° | 120.1° |
| C19 | C23 | H14 | H15 | 116.6° | 120.1° |
| C21 | C18 | C22 | H8 | 119.4° | 120.0° |
| C21 | C18 | C16 | H6 | 173.7° | 65.2° |
| C21 | C18 | C16 | H7 | 55.4° | 54.8° |
| C21 | C18 | C22 | H11 | 61.0° | 55.8° |
| C21 | C18 | C22 | H12 | 179.0° | 64.3° |
| C21 | C18 | C22 | H13 | 59.0° | 175.7° |
| C18 | C21 | O24 | H24 | 179.0° | 180.0° |
| O24 | C21 | C18 | C22 | 118.2° | 60.0° |
| O24 | C21 | C18 | H8 | 0.7° | 60.0° |
| C22 | C18 | C16 | H6 | 56.3° | 54.8° |
| C22 | C18 | C16 | H7 | 62.0° | 174.8° |
| C18 | C22 | H11 | H12 | 120.0° | 120.0° |
| C18 | C22 | H11 | H13 | 120.0° | 120.0° |
| C18 | C22 | H12 | H13 | 120.0° | 120.0° |
| C23 | C26 | O28 | O27 | 178.9° | 179.9° |
| C26 | C23 | C19 | H9 | 35.5° | 60.0° |
| C26 | C23 | C19 | H10 | 83.1° | 60.0° |
| C26 | C23 | H14 | H15 | 116.7° | 120.0° |
| C23 | C26 | O27 | H25 | 179.0° | 180.0° |
| O28 | C26 | C23 | H14 | 103.4° | 120.0° |
| O28 | C26 | C23 | H15 | 138.7° | 120.0° |
| O28 | C26 | O27 | H25 | 0.0° | 0.1° |
| O27 | C26 | C23 | H14 | 77.6° | 60.0° |
| O27 | C26 | C23 | H15 | 40.3° | 60.0° |
| H1 | C3 | C7 | H19 | 5.6° | 0.1° |
| H2 | C12 | C9 | H21 | 4.4° | 0.6° |
| H2 | C12 | C10 | H22 | 2.3° | 0.5° |
| H3 | C13 | C14 | H5 | 169.0° | 175.0° |
| H4 | C13 | C14 | H5 | 70.0° | 65.0° |
| H5 | C14 | C16 | H6 | 161.4° | 66.2° |
| H5 | C14 | C16 | H7 | 80.3° | 173.8° |
| H5 | C14 | N15 | H23 | 166.7° | 142.4° |
| H6 | C16 | C18 | H8 | 65.1° | 174.8° |
| H7 | C16 | C18 | H8 | 176.6° | 65.2° |
| H8 | C18 | C22 | H11 | 58.4° | 175.8° |
| H8 | C18 | C22 | H12 | 61.6° | 55.7° |
| H8 | C18 | C22 | H13 | 178.4° | 64.2° |
| H9 | C19 | C23 | H14 | 156.5° | 180.0° |
| H9 | C19 | C23 | H15 | 85.6° | 59.9° |
| H10 | C19 | C23 | H14 | 37.9° | 59.9° |
| H10 | C19 | C23 | H15 | 155.8° | NaN° |
| H11 | C22 | H12 | H13 | 120.0° | 120.0° |
| H16 | C4 | C8 | H20 | 0.8° | 0.1° |
| H17 | C5 | C9 | H21 | 3.7° | 0.3° |
| H18 | C6 | C10 | H22 | 0.3° | 0.0° |
