3IM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C8 | sing | 1.53Å | 1.49Å | |
| C10 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | C11 | sing | 1.53Å | 1.56Å | |
| C8 | C1 | sing | 1.51Å | 1.55Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C3 | sing | 1.51Å | 1.47Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C6 | sing | 1.36Å | 1.39Å | |
| C6 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.55Å | |
| C9 | C14 | sing | 1.53Å | 1.54Å | |
| C9 | C15 | sing | 1.53Å | 1.53Å | |
| C9 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| O1 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C8 | C10 | 105.6° | 109.5° |
| C12 | C8 | C11 | 106.8° | 109.5° |
| C12 | C8 | C1 | 112.8° | 109.4° |
| C8 | C12 | H1 | 109.5° | 109.5° |
| C8 | C12 | H2 | 109.4° | 109.5° |
| C8 | C12 | H3 | 109.5° | 109.4° |
| C10 | C8 | C11 | 111.6° | 109.5° |
| C10 | C8 | C1 | 109.2° | 109.5° |
| C8 | C10 | H9 | 109.5° | 109.4° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H11 | 109.4° | 109.5° |
| C11 | C8 | C1 | 110.8° | 109.5° |
| C8 | C11 | H4 | 109.5° | 109.5° |
| C8 | C11 | H5 | 109.5° | 109.5° |
| C8 | C11 | H6 | 109.5° | 109.4° |
| C8 | C1 | C2 | 118.6° | 120.1° |
| C8 | C1 | C6 | 124.0° | 120.0° |
| C1 | C2 | C3 | 122.8° | 120.1° |
| C2 | C1 | C6 | 117.1° | 119.9° |
| C1 | C2 | H7 | 118.6° | 119.9° |
| C2 | C3 | C7 | 122.1° | 119.9° |
| C2 | C3 | C4 | 117.9° | 120.1° |
| C3 | C2 | H7 | 118.6° | 120.0° |
| C1 | C6 | O1 | 116.4° | 120.1° |
| C1 | C6 | C5 | 123.9° | 119.9° |
| C7 | C3 | C4 | 119.9° | 119.9° |
| C3 | C7 | H18 | 109.5° | 109.5° |
| C3 | C7 | H19 | 109.5° | 109.5° |
| C3 | C7 | H20 | 109.5° | 109.5° |
| C3 | C4 | C5 | 122.0° | 120.1° |
| C3 | C4 | H8 | 119.0° | 119.9° |
| O1 | C6 | C5 | 119.6° | 120.1° |
| C6 | O1 | H24 | 109.5° | 114.0° |
| C6 | C5 | C4 | 115.8° | 119.9° |
| C6 | C5 | C9 | 123.4° | 120.0° |
| C4 | C5 | C9 | 120.8° | 120.1° |
| C5 | C4 | H8 | 119.0° | 120.0° |
| C5 | C9 | C14 | 107.7° | 109.4° |
| C5 | C9 | C15 | 110.5° | 109.5° |
| C5 | C9 | C13 | 108.9° | 109.5° |
| C14 | C9 | C15 | 113.3° | 109.5° |
| C14 | C9 | C13 | 108.3° | 109.5° |
| C9 | C14 | H15 | 109.5° | 109.5° |
| C9 | C14 | H16 | 109.5° | 109.5° |
| C9 | C14 | H17 | 109.5° | 109.5° |
| C15 | C9 | C13 | 108.1° | 109.5° |
| C9 | C15 | H12 | 109.5° | 109.5° |
| C9 | C15 | H13 | 109.5° | 109.4° |
| C9 | C15 | H14 | 109.5° | 109.5° |
| C9 | C13 | H21 | 109.5° | 109.5° |
| C9 | C13 | H22 | 109.5° | 109.5° |
| C9 | C13 | H23 | 109.5° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H1 | C12 | H3 | 109.5° | 109.4° |
| H2 | C12 | H3 | 109.5° | 109.4° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.4° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H9 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.4° |
| H12 | C15 | H14 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.4° | 109.4° |
| H15 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H18 | C7 | H19 | 109.5° | 109.4° |
| H18 | C7 | H20 | 109.5° | 109.4° |
| H19 | C7 | H20 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.5° |
| H21 | C13 | H23 | 109.5° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C8 | C10 | C11 | 115.6° | 120.0° |
| C12 | C8 | C10 | C1 | 121.6° | 120.0° |
| C12 | C8 | C11 | C1 | 123.2° | 120.0° |
| C12 | C8 | C1 | C2 | 13.6° | 0.0° |
| C12 | C8 | C1 | C6 | 172.8° | 180.0° |
| C8 | C12 | H1 | H2 | 120.0° | 120.1° |
| C8 | C12 | H1 | H3 | 120.0° | 120.0° |
| C8 | C12 | H2 | H3 | 120.0° | 120.0° |
| C12 | C8 | C11 | H4 | 180.0° | 60.0° |
| C12 | C8 | C11 | H5 | 60.0° | 180.0° |
| C12 | C8 | C11 | H6 | 60.0° | 60.0° |
| C12 | C8 | C10 | H9 | 180.0° | 60.0° |
| C12 | C8 | C10 | H10 | 60.0° | 180.0° |
| C12 | C8 | C10 | H11 | 60.0° | 59.9° |
| C10 | C8 | C11 | C1 | 121.9° | 120.0° |
| C10 | C8 | C1 | C2 | 103.5° | 120.0° |
| C10 | C8 | C1 | C6 | 70.1° | 60.0° |
| C10 | C8 | C12 | H1 | 180.0° | 60.0° |
| C10 | C8 | C12 | H2 | 60.0° | 180.0° |
| C10 | C8 | C12 | H3 | 60.0° | 60.0° |
| C10 | C8 | C11 | H4 | 65.1° | 180.0° |
| C10 | C8 | C11 | H5 | 54.9° | 59.9° |
| C10 | C8 | C11 | H6 | 174.9° | 60.0° |
| C8 | C10 | H9 | H10 | 120.0° | 120.0° |
| C8 | C10 | H9 | H11 | 120.0° | 119.9° |
| C8 | C10 | H10 | H11 | 120.0° | 120.0° |
| C11 | C8 | C1 | C2 | 133.2° | 120.0° |
| C11 | C8 | C1 | C6 | 53.2° | 60.0° |
| C11 | C8 | C12 | H1 | 61.1° | 180.0° |
| C11 | C8 | C12 | H2 | 58.9° | 59.9° |
| C11 | C8 | C12 | H3 | 178.9° | 60.0° |
| C8 | C11 | H4 | H5 | 120.0° | 120.0° |
| C8 | C11 | H4 | H6 | 120.0° | 120.0° |
| C8 | C11 | H5 | H6 | 120.0° | 120.0° |
| C11 | C8 | C10 | H9 | 64.4° | 60.0° |
| C11 | C8 | C10 | H10 | 175.6° | 60.0° |
| C11 | C8 | C10 | H11 | 55.6° | 180.0° |
| C8 | C1 | C2 | C6 | 174.1° | 180.0° |
| C8 | C1 | C2 | C3 | 178.8° | 180.0° |
| C8 | C1 | C6 | O1 | 1.7° | 0.3° |
| C8 | C1 | C6 | C5 | 177.7° | 180.0° |
| C1 | C8 | C12 | H1 | 60.8° | 60.0° |
| C1 | C8 | C12 | H2 | 179.2° | 60.0° |
| C1 | C8 | C12 | H3 | 59.2° | 180.0° |
| C1 | C8 | C11 | H4 | 56.8° | 60.0° |
| C1 | C8 | C11 | H5 | 176.8° | 60.1° |
| C1 | C8 | C11 | H6 | 63.3° | 180.0° |
| C8 | C1 | C2 | H7 | 1.1° | 0.0° |
| C1 | C8 | C10 | H9 | 58.4° | 180.0° |
| C1 | C8 | C10 | H10 | 61.6° | 60.0° |
| C1 | C8 | C10 | H11 | 178.4° | 60.0° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 179.5° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | O1 | 172.0° | 179.8° |
| C2 | C1 | C6 | C5 | 8.6° | 0.0° |
| C3 | C2 | C1 | C6 | 4.8° | 0.0° |
| C2 | C3 | C7 | C4 | 179.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | H8 | 179.5° | 180.0° |
| C2 | C3 | C7 | H18 | 89.5° | 90.0° |
| C2 | C3 | C7 | H19 | 150.5° | 150.0° |
| C2 | C3 | C7 | H20 | 30.5° | 29.9° |
| C1 | C6 | O1 | C5 | 179.5° | 179.7° |
| C1 | C6 | C5 | C4 | 7.5° | 0.0° |
| C1 | C6 | C5 | C9 | 174.9° | 180.0° |
| C6 | C1 | C2 | H7 | 175.2° | 180.0° |
| C1 | C6 | O1 | H24 | 180.0° | 90.3° |
| C7 | C3 | C4 | C5 | 178.5° | 180.0° |
| C7 | C3 | C2 | H7 | 0.5° | 0.0° |
| C7 | C3 | C4 | H8 | 1.5° | 0.2° |
| C3 | C7 | H18 | H19 | 120.0° | 120.0° |
| C3 | C7 | H18 | H20 | 120.0° | 120.0° |
| C3 | C7 | H19 | H20 | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 2.7° | 0.1° |
| C3 | C4 | C5 | H8 | 180.0° | 179.9° |
| C3 | C4 | C5 | C9 | 179.6° | 179.9° |
| C4 | C3 | C2 | H7 | 179.5° | 179.9° |
| C4 | C3 | C7 | H18 | 89.5° | 90.1° |
| C4 | C3 | C7 | H19 | 30.5° | 29.9° |
| C4 | C3 | C7 | H20 | 150.5° | 149.9° |
| O1 | C6 | C5 | C4 | 173.0° | 179.7° |
| O1 | C6 | C5 | C9 | 4.5° | 0.3° |
| C6 | C5 | C4 | C9 | 177.6° | 180.0° |
| C6 | C5 | C9 | C14 | 53.2° | 180.0° |
| C6 | C5 | C9 | C15 | 71.0° | 60.0° |
| C6 | C5 | C9 | C13 | 170.4° | 60.0° |
| C6 | C5 | C4 | H8 | 177.2° | 180.0° |
| C5 | C6 | O1 | H24 | 0.5° | 90.0° |
| C4 | C5 | C9 | C14 | 129.3° | 0.0° |
| C4 | C5 | C9 | C15 | 106.5° | 120.0° |
| C4 | C5 | C9 | C13 | 12.1° | 120.0° |
| C5 | C9 | C14 | C15 | 122.5° | 120.0° |
| C5 | C9 | C14 | C13 | 117.6° | 120.0° |
| C5 | C9 | C15 | C13 | 119.1° | 120.0° |
| C9 | C5 | C4 | H8 | 0.4° | 0.1° |
| C5 | C9 | C15 | H12 | 180.0° | 60.0° |
| C5 | C9 | C15 | H13 | 60.0° | 180.0° |
| C5 | C9 | C15 | H14 | 60.0° | 60.0° |
| C5 | C9 | C14 | H15 | 180.0° | 60.0° |
| C5 | C9 | C14 | H16 | 60.0° | 180.0° |
| C5 | C9 | C14 | H17 | 60.0° | 60.0° |
| C5 | C9 | C13 | H21 | 180.0° | 60.0° |
| C5 | C9 | C13 | H22 | 60.0° | 180.0° |
| C5 | C9 | C13 | H23 | 60.0° | 60.0° |
| C14 | C9 | C15 | C13 | 120.0° | 120.0° |
| C14 | C9 | C15 | H12 | 59.1° | 60.0° |
| C14 | C9 | C15 | H13 | 179.1° | 60.0° |
| C14 | C9 | C15 | H14 | 60.9° | 180.0° |
| C9 | C14 | H15 | H16 | 120.0° | 120.0° |
| C9 | C14 | H15 | H17 | 120.0° | 120.1° |
| C9 | C14 | H16 | H17 | 120.0° | 120.0° |
| C14 | C9 | C13 | H21 | 63.2° | 180.0° |
| C14 | C9 | C13 | H22 | 56.8° | 60.0° |
| C14 | C9 | C13 | H23 | 176.8° | 59.9° |
| C9 | C15 | H12 | H13 | 120.0° | 119.9° |
| C9 | C15 | H12 | H14 | 120.0° | 120.0° |
| C9 | C15 | H13 | H14 | 120.0° | 120.1° |
| C15 | C9 | C14 | H15 | 57.4° | 180.0° |
| C15 | C9 | C14 | H16 | 62.5° | 60.0° |
| C15 | C9 | C14 | H17 | 177.5° | 60.0° |
| C15 | C9 | C13 | H21 | 59.9° | 60.0° |
| C15 | C9 | C13 | H22 | 179.9° | 60.0° |
| C15 | C9 | C13 | H23 | 60.1° | 180.0° |
| C13 | C9 | C15 | H12 | 60.9° | 180.0° |
| C13 | C9 | C15 | H13 | 59.1° | 60.1° |
| C13 | C9 | C15 | H14 | 179.1° | 60.0° |
| C13 | C9 | C14 | H15 | 62.4° | 60.0° |
| C13 | C9 | C14 | H16 | 177.6° | 60.0° |
| C13 | C9 | C14 | H17 | 57.6° | 180.0° |
| C9 | C13 | H21 | H22 | 120.0° | 120.0° |
| C9 | C13 | H21 | H23 | 120.0° | 120.0° |
| C9 | C13 | H22 | H23 | 120.0° | 120.0° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H9 | C10 | H10 | H11 | 120.0° | 120.0° |
| H12 | C15 | H13 | H14 | 120.0° | 120.0° |
| H15 | C14 | H16 | H17 | 120.0° | 120.0° |
| H18 | C7 | H19 | H20 | 120.0° | 119.9° |
| H21 | C13 | H22 | H23 | 120.0° | 120.0° |
