FCC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C13 | sing | 1.51Å | 1.48Å | |
| C08 | C05 | sing | 1.53Å | 1.51Å | |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C12 | sing | 1.51Å | 1.51Å | |
| C07 | C05 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.50Å | |
| C05 | C09 | sing | 1.51Å | 1.56Å | |
| C19 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C27 | N04 | doub | 1.32Å | 1.35Å | Aromatic |
| C20 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | N04 | sing | 1.32Å | 1.35Å | Aromatic |
| C24 | N03 | doub | 1.32Å | 1.34Å | Aromatic |
| C26 | N03 | sing | 1.32Å | 1.35Å | Aromatic |
| C17 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | O01 | doub | 1.21Å | 1.18Å | |
| C09 | N02 | sing | 1.34Å | 1.45Å | |
| C10 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N02 | sing | 1.40Å | 1.45Å | |
| N02 | C15 | sing | 1.40Å | 1.48Å | |
| C15 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å | |
| C30 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C08 | C05 | 119.9° | 109.5° |
| C08 | C13 | C21 | 122.5° | 120.8° |
| C08 | C13 | C19 | 120.2° | 120.8° |
| C13 | C08 | H10 | 106.8° | 109.5° |
| C13 | C08 | H11 | 106.8° | 109.4° |
| C08 | C05 | C07 | 107.4° | 110.6° |
| C08 | C05 | C06 | 114.5° | 110.5° |
| C08 | C05 | C09 | 106.3° | 110.6° |
| C05 | C08 | H10 | 106.8° | 109.5° |
| C05 | C08 | H11 | 106.8° | 109.5° |
| C16 | C11 | C06 | 121.6° | 119.9° |
| C11 | C16 | C17 | 118.7° | 119.8° |
| C16 | C11 | H12 | 119.2° | 120.1° |
| C11 | C16 | H14 | 120.7° | 120.0° |
| C11 | C06 | C05 | 128.4° | 132.8° |
| C11 | C06 | C10 | 120.3° | 120.8° |
| C06 | C11 | H12 | 119.2° | 120.1° |
| C12 | C07 | C05 | 125.7° | 109.5° |
| C07 | C12 | C18 | 122.6° | 120.8° |
| C07 | C12 | C20 | 122.0° | 120.8° |
| C12 | C07 | H8 | 105.3° | 109.5° |
| C12 | C07 | H9 | 105.3° | 109.5° |
| C07 | C05 | C06 | 115.7° | 110.5° |
| C07 | C05 | C09 | 111.8° | 110.4° |
| C05 | C07 | H8 | 105.3° | 109.5° |
| C05 | C07 | H9 | 105.3° | 109.4° |
| C16 | C17 | C14 | 120.8° | 120.4° |
| C16 | C17 | H1 | 119.6° | 119.8° |
| C17 | C16 | H14 | 120.6° | 120.1° |
| C21 | C13 | C19 | 117.2° | 118.4° |
| C13 | C21 | C27 | 119.3° | 119.1° |
| C13 | C21 | H3 | 120.4° | 120.4° |
| C13 | C19 | C25 | 119.7° | 119.1° |
| C13 | C19 | H16 | 120.2° | 120.4° |
| C21 | C27 | N04 | 124.3° | 120.8° |
| C27 | C21 | H3 | 120.3° | 120.5° |
| C21 | C27 | H19 | 117.9° | 119.6° |
| C18 | C12 | C20 | 115.4° | 118.4° |
| C12 | C18 | C24 | 120.9° | 119.2° |
| C12 | C18 | H15 | 119.5° | 120.4° |
| C12 | C20 | C26 | 120.7° | 119.2° |
| C12 | C20 | H2 | 119.6° | 120.4° |
| C06 | C05 | C09 | 100.6° | 104.0° |
| C05 | C06 | C10 | 111.3° | 106.4° |
| C05 | C09 | O01 | 123.0° | 126.4° |
| C05 | C09 | N02 | 111.2° | 107.1° |
| C19 | C25 | N04 | 124.0° | 120.8° |
| C25 | C19 | H16 | 120.2° | 120.5° |
| C19 | C25 | H18 | 118.0° | 119.6° |
| C18 | C24 | N03 | 123.9° | 120.8° |
| C18 | C24 | H5 | 118.1° | 119.6° |
| C24 | C18 | H15 | 119.5° | 120.4° |
| C06 | C10 | C14 | 117.2° | 119.0° |
| C06 | C10 | N02 | 110.9° | 110.2° |
| C27 | N04 | C25 | 115.5° | 121.7° |
| N04 | C27 | H19 | 117.8° | 119.7° |
| C20 | C26 | N03 | 123.8° | 120.8° |
| C26 | C20 | H2 | 119.7° | 120.4° |
| C20 | C26 | H6 | 118.1° | 119.6° |
| N04 | C25 | H18 | 118.0° | 119.6° |
| C24 | N03 | C26 | 115.3° | 121.7° |
| N03 | C24 | H5 | 118.0° | 119.6° |
| N03 | C26 | H6 | 118.1° | 119.6° |
| C17 | C14 | C10 | 121.3° | 120.1° |
| C14 | C17 | H1 | 119.6° | 119.8° |
| C17 | C14 | H13 | 119.3° | 119.9° |
| O01 | C09 | N02 | 125.9° | 126.5° |
| C09 | N02 | C10 | 106.0° | 112.2° |
| C09 | N02 | C15 | 121.1° | 123.8° |
| C14 | C10 | N02 | 131.9° | 130.8° |
| C10 | C14 | H13 | 119.3° | 120.0° |
| C10 | N02 | C15 | 132.9° | 123.9° |
| N02 | C15 | C22 | 124.6° | 120.1° |
| N02 | C15 | C23 | 122.5° | 120.1° |
| C22 | C15 | C23 | 112.9° | 119.9° |
| C15 | C22 | C28 | 123.5° | 119.9° |
| C15 | C22 | H4 | 118.3° | 120.0° |
| C15 | C23 | C29 | 123.8° | 119.9° |
| C15 | C23 | H17 | 118.1° | 120.0° |
| C22 | C28 | C30 | 121.9° | 120.1° |
| C28 | C22 | H4 | 118.2° | 120.0° |
| C22 | C28 | H7 | 119.0° | 120.0° |
| C23 | C29 | C30 | 122.0° | 120.0° |
| C29 | C23 | H17 | 118.1° | 120.0° |
| C23 | C29 | H20 | 119.0° | 120.0° |
| C28 | C30 | C29 | 115.9° | 120.2° |
| C30 | C28 | H7 | 119.0° | 120.0° |
| C28 | C30 | H21 | 122.1° | 119.9° |
| C30 | C29 | H20 | 119.0° | 120.0° |
| C29 | C30 | H21 | 122.0° | 119.9° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C08 | C05 | H10 | 121.5° | 120.0° |
| C13 | C08 | C05 | H11 | 121.5° | 120.0° |
| C13 | C08 | C05 | C07 | 162.7° | 179.0° |
| C08 | C13 | C21 | C19 | 179.3° | 179.6° |
| C08 | C13 | C21 | C27 | 179.5° | 179.7° |
| C13 | C08 | C05 | C06 | 67.2° | 56.3° |
| C13 | C08 | C05 | C09 | 42.9° | 58.4° |
| C08 | C13 | C19 | C25 | 179.6° | 179.7° |
| C08 | C13 | C21 | H3 | 0.5° | 0.4° |
| C13 | C08 | H10 | H11 | 115.3° | 120.0° |
| C08 | C13 | C19 | H16 | 0.4° | 0.4° |
| C08 | C05 | C06 | C11 | 67.1° | 61.3° |
| C08 | C05 | C07 | C12 | 179.7° | 179.5° |
| C08 | C05 | C07 | C06 | 129.4° | 122.7° |
| C08 | C05 | C07 | C09 | 116.2° | 122.7° |
| C05 | C08 | C13 | C21 | 72.9° | 87.1° |
| C05 | C08 | C13 | C19 | 106.3° | 92.5° |
| C08 | C05 | C06 | C09 | 113.5° | 118.7° |
| C08 | C05 | C06 | C10 | 113.1° | 118.6° |
| C08 | C05 | C09 | O01 | 59.7° | 61.4° |
| C08 | C05 | C09 | N02 | 119.2° | 118.7° |
| C08 | C05 | C07 | H8 | 57.6° | 59.5° |
| C08 | C05 | C07 | H9 | 58.1° | 60.5° |
| C05 | C08 | H10 | H11 | 115.3° | 120.0° |
| C16 | C11 | C06 | H12 | 180.0° | 179.9° |
| C11 | C16 | C17 | H14 | 180.0° | 179.8° |
| C16 | C11 | C06 | C05 | 180.0° | 180.0° |
| C16 | C11 | C06 | C10 | 0.3° | 0.1° |
| C11 | C16 | C17 | C14 | 0.0° | 0.5° |
| C11 | C16 | C17 | H1 | 180.0° | 180.0° |
| C11 | C06 | C05 | C07 | 58.7° | 61.4° |
| C06 | C11 | C16 | C17 | 0.1° | 0.3° |
| C11 | C06 | C05 | C10 | 179.7° | 179.9° |
| C11 | C06 | C05 | C09 | 179.3° | 179.9° |
| C11 | C06 | C10 | C14 | 0.3° | 0.1° |
| C11 | C06 | C10 | N02 | 179.5° | 179.8° |
| C06 | C11 | C16 | H14 | 179.9° | 179.9° |
| C12 | C07 | C05 | H8 | 122.2° | 120.0° |
| C12 | C07 | C05 | H9 | 122.2° | 120.0° |
| C07 | C12 | C18 | C20 | 179.8° | 180.0° |
| C12 | C07 | C05 | C06 | 50.9° | 56.8° |
| C12 | C07 | C05 | C09 | 63.5° | 57.8° |
| C07 | C12 | C18 | C24 | 180.0° | 180.0° |
| C07 | C12 | C20 | C26 | 179.8° | 179.9° |
| C07 | C12 | C20 | H2 | 0.2° | 0.2° |
| C12 | C07 | H8 | H9 | 112.7° | 120.0° |
| C07 | C12 | C18 | H15 | 0.0° | 0.0° |
| C05 | C07 | C12 | C18 | 53.5° | 92.0° |
| C05 | C07 | C12 | C20 | 126.8° | 88.0° |
| C07 | C05 | C06 | C09 | 120.6° | 118.5° |
| C07 | C05 | C06 | C10 | 121.0° | 118.7° |
| C07 | C05 | C09 | O01 | 57.2° | 61.4° |
| C07 | C05 | C09 | N02 | 123.9° | 118.5° |
| C05 | C07 | H8 | H9 | 112.7° | 120.0° |
| C07 | C05 | C08 | H10 | 75.8° | 58.9° |
| C07 | C05 | C08 | H11 | 41.2° | 61.0° |
| C16 | C17 | C14 | H1 | 180.0° | 179.4° |
| C16 | C17 | C14 | C10 | 0.0° | 0.6° |
| C17 | C16 | C11 | H12 | 179.9° | 179.7° |
| C16 | C17 | C14 | H13 | 180.0° | 179.4° |
| C13 | C21 | C27 | H3 | 180.0° | 180.0° |
| C21 | C13 | C19 | C25 | 0.3° | 0.1° |
| C13 | C21 | C27 | N04 | 0.1° | 0.0° |
| C21 | C13 | C08 | H10 | 48.6° | 152.8° |
| C21 | C13 | C08 | H11 | 165.6° | 32.9° |
| C21 | C13 | C19 | H16 | 179.7° | 180.0° |
| C13 | C21 | C27 | H19 | 179.9° | 180.0° |
| C19 | C13 | C21 | C27 | 0.3° | 0.1° |
| C13 | C19 | C25 | H16 | 180.0° | 180.0° |
| C13 | C19 | C25 | N04 | 0.1° | 0.0° |
| C19 | C13 | C21 | H3 | 179.7° | 180.0° |
| C19 | C13 | C08 | H10 | 132.2° | 27.5° |
| C19 | C13 | C08 | H11 | 15.2° | 147.5° |
| C13 | C19 | C25 | H18 | 179.9° | 180.0° |
| C21 | C27 | N04 | H19 | 180.0° | 180.0° |
| C21 | C27 | N04 | C25 | 0.1° | 0.0° |
| C12 | C18 | C24 | H15 | 180.0° | 180.0° |
| C18 | C12 | C20 | C26 | 0.0° | 0.1° |
| C12 | C18 | C24 | N03 | 0.4° | 0.2° |
| C18 | C12 | C20 | H2 | 180.0° | 179.7° |
| C12 | C18 | C24 | H5 | 179.6° | 179.8° |
| C18 | C12 | C07 | H8 | 175.6° | 28.0° |
| C18 | C12 | C07 | H9 | 68.7° | 148.0° |
| C20 | C12 | C18 | C24 | 0.3° | 0.0° |
| C12 | C20 | C26 | H2 | 180.0° | 179.8° |
| C12 | C20 | C26 | N03 | 0.1° | 0.2° |
| C12 | C20 | C26 | H6 | 179.9° | 179.8° |
| C20 | C12 | C07 | H8 | 4.6° | 152.0° |
| C20 | C12 | C07 | H9 | 111.1° | 32.0° |
| C20 | C12 | C18 | H15 | 179.8° | 180.0° |
| C06 | C05 | C09 | O01 | 179.4° | 180.0° |
| C06 | C05 | C09 | N02 | 0.4° | 0.1° |
| C05 | C06 | C10 | C14 | 179.9° | 180.0° |
| C05 | C06 | C10 | N02 | 0.2° | 0.3° |
| C06 | C05 | C07 | H8 | 173.1° | 63.2° |
| C06 | C05 | C07 | H9 | 71.3° | 176.8° |
| C06 | C05 | C08 | H10 | 54.3° | 63.8° |
| C06 | C05 | C08 | H11 | 171.3° | 176.3° |
| C05 | C06 | C11 | H12 | 0.0° | 0.1° |
| C09 | C05 | C06 | C10 | 0.4° | 0.2° |
| C05 | C09 | O01 | N02 | 178.8° | 179.9° |
| C05 | C09 | N02 | C10 | 0.3° | 0.3° |
| C05 | C09 | N02 | C15 | 178.8° | 179.8° |
| C09 | C05 | C07 | H8 | 58.7° | 177.8° |
| C09 | C05 | C07 | H9 | 174.3° | 62.3° |
| C09 | C05 | C08 | H10 | 164.4° | 178.5° |
| C09 | C05 | C08 | H11 | 78.5° | 61.6° |
| C19 | C25 | N04 | C27 | 0.1° | 0.0° |
| C19 | C25 | N04 | H18 | 180.0° | 180.0° |
| C18 | C24 | N03 | H5 | 180.0° | 179.6° |
| C18 | C24 | N03 | C26 | 0.3° | 0.5° |
| C06 | C10 | C14 | C17 | 0.2° | 0.3° |
| C06 | C10 | N02 | C09 | 0.0° | 0.4° |
| C06 | C10 | C14 | N02 | 179.8° | 179.6° |
| C06 | C10 | N02 | C15 | 178.9° | 179.7° |
| C10 | C06 | C11 | H12 | 179.7° | 180.0° |
| C06 | C10 | C14 | H13 | 179.8° | 179.7° |
| N04 | C27 | C21 | H3 | 179.9° | 180.0° |
| C27 | N04 | C25 | H18 | 179.9° | 180.0° |
| C20 | C26 | N03 | C24 | 0.0° | 0.4° |
| C20 | C26 | N03 | H6 | 180.0° | 180.0° |
| N04 | C25 | C19 | H16 | 179.9° | 180.0° |
| C25 | N04 | C27 | H19 | 179.9° | 180.0° |
| C24 | N03 | C26 | H6 | 180.0° | 179.5° |
| N03 | C24 | C18 | H15 | 179.6° | 179.8° |
| N03 | C26 | C20 | H2 | 179.9° | 180.0° |
| C26 | N03 | C24 | H5 | 179.7° | 180.0° |
| C17 | C14 | C10 | H13 | 180.0° | 180.0° |
| C17 | C14 | C10 | N02 | 179.6° | 179.9° |
| C14 | C17 | C16 | H14 | 179.9° | 179.7° |
| O01 | C09 | N02 | C10 | 179.2° | 179.8° |
| O01 | C09 | N02 | C15 | 0.1° | 0.1° |
| C09 | N02 | C10 | C14 | 179.8° | 180.0° |
| C09 | N02 | C10 | C15 | 178.9° | 180.0° |
| C09 | N02 | C15 | C22 | 3.8° | 67.8° |
| C09 | N02 | C15 | C23 | 174.5° | 112.0° |
| C14 | C10 | N02 | C15 | 1.3° | 0.1° |
| C10 | C14 | C17 | H1 | 180.0° | 180.0° |
| C10 | N02 | C15 | C22 | 177.4° | 112.3° |
| C10 | N02 | C15 | C23 | 4.3° | 67.9° |
| N02 | C10 | C14 | H13 | 0.4° | 0.1° |
| N02 | C15 | C22 | C23 | 178.4° | 179.8° |
| N02 | C15 | C22 | C28 | 179.3° | 179.8° |
| N02 | C15 | C23 | C29 | 179.3° | 179.8° |
| N02 | C15 | C22 | H4 | 0.8° | 0.3° |
| N02 | C15 | C23 | H17 | 0.7° | 0.2° |
| C15 | C22 | C28 | H4 | 180.0° | 179.9° |
| C22 | C15 | C23 | C29 | 0.8° | 0.0° |
| C15 | C22 | C28 | C30 | 0.5° | 0.0° |
| C15 | C22 | C28 | H7 | 179.6° | 180.0° |
| C22 | C15 | C23 | H17 | 179.2° | 180.0° |
| C23 | C15 | C22 | C28 | 0.8° | 0.0° |
| C15 | C23 | C29 | H17 | 180.0° | 180.0° |
| C15 | C23 | C29 | C30 | 0.4° | 0.0° |
| C23 | C15 | C22 | H4 | 179.2° | 179.9° |
| C15 | C23 | C29 | H20 | 179.5° | 180.0° |
| C22 | C28 | C30 | H7 | 180.0° | 180.0° |
| C22 | C28 | C30 | C29 | 0.0° | 0.0° |
| C22 | C28 | C30 | H21 | 180.0° | 180.0° |
| C23 | C29 | C30 | C28 | 0.0° | 0.0° |
| C23 | C29 | C30 | H20 | 180.0° | 179.9° |
| C23 | C29 | C30 | H21 | 180.0° | 180.0° |
| C28 | C30 | C29 | H21 | 180.0° | 180.0° |
| C30 | C28 | C22 | H4 | 179.5° | 179.9° |
| C28 | C30 | C29 | H20 | 180.0° | 180.0° |
| C29 | C30 | C28 | H7 | 180.0° | 180.0° |
| C30 | C29 | C23 | H17 | 179.6° | 180.0° |
| H1 | C17 | C14 | H13 | 0.0° | 0.0° |
| H1 | C17 | C16 | H14 | 0.1° | 0.2° |
| H2 | C20 | C26 | H6 | 0.1° | 0.0° |
| H3 | C21 | C27 | H19 | 0.1° | 0.0° |
| H4 | C22 | C28 | H7 | 0.4° | 0.1° |
| H5 | C24 | C18 | H15 | 0.4° | 0.2° |
| H7 | C28 | C30 | H21 | 0.0° | 0.0° |
| H12 | C11 | C16 | H14 | 0.1° | 0.0° |
| H16 | C19 | C25 | H18 | 0.1° | 0.0° |
| H17 | C23 | C29 | H20 | 0.5° | 0.0° |
| H20 | C29 | C30 | H21 | 0.0° | 0.0° |
