Obsolete: IEF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | doub | 1.31Å | 1.32Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | P1 | sing | 1.82Å | 1.82Å | |
| P1 | O1 | doub | 1.48Å | 1.47Å | |
| P1 | O2 | sing | 1.61Å | 1.59Å | |
| O2 | CM | sing | 1.43Å | 1.42Å | |
| CM2 | CM | sing | 1.53Å | 1.53Å | |
| CM | CM1 | sing | 1.53Å | 1.52Å | |
| CM | H2 | sing | 1.09Å | 1.10Å | |
| CM2 | H3 | sing | 1.09Å | 1.10Å | |
| CM2 | H4 | sing | 1.09Å | 1.10Å | |
| CM2 | H5 | sing | 1.09Å | 1.10Å | |
| CM1 | H6 | sing | 1.09Å | 1.10Å | |
| CM1 | H7 | sing | 1.09Å | 1.10Å | |
| CM1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.08Å | 1.08Å | |
| C13 | H32 | sing | 1.08Å | 1.08Å | |
| C13 | H33 | sing | 1.08Å | 1.08Å | |
| P1 | F1 | sing | 1.67Å | 1.57Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 112.4° | 109.5° |
| C5 | C6 | C7 | 111.6° | 109.4° |
| C6 | C5 | H17 | 108.8° | 109.5° |
| C6 | C5 | H18 | 108.8° | 109.5° |
| C5 | C6 | H19 | 108.9° | 109.5° |
| C5 | C6 | H20 | 108.9° | 109.5° |
| C5 | C4 | C3 | 113.0° | 109.5° |
| C5 | C4 | H15 | 108.6° | 109.5° |
| C5 | C4 | H16 | 108.6° | 109.5° |
| C4 | C5 | H17 | 108.7° | 109.4° |
| C4 | C5 | H18 | 108.7° | 109.5° |
| C6 | C7 | C8 | 111.8° | 109.4° |
| C7 | C6 | H19 | 108.9° | 109.5° |
| C7 | C6 | H20 | 108.9° | 109.5° |
| C6 | C7 | H21 | 108.9° | 109.5° |
| C6 | C7 | H22 | 108.9° | 109.5° |
| C4 | C3 | C2 | 111.5° | 109.5° |
| C4 | C3 | H13 | 109.0° | 109.5° |
| C4 | C3 | H14 | 109.0° | 109.5° |
| C3 | C4 | H15 | 108.6° | 109.5° |
| C3 | C4 | H16 | 108.6° | 109.5° |
| C11 | C10 | C9 | 111.5° | 109.5° |
| C10 | C11 | C12 | 107.3° | 109.5° |
| C11 | C10 | H27 | 109.0° | 109.5° |
| C11 | C10 | H28 | 109.0° | 109.5° |
| C10 | C11 | H29 | 110.0° | 109.5° |
| C10 | C11 | H30 | 110.0° | 109.5° |
| C10 | C9 | C8 | 114.5° | 109.5° |
| C10 | C9 | H25 | 108.2° | 109.5° |
| C10 | C9 | H26 | 108.2° | 109.5° |
| C9 | C10 | H27 | 109.0° | 109.5° |
| C9 | C10 | H28 | 109.0° | 109.5° |
| C3 | C2 | C1 | 113.7° | 109.5° |
| C3 | C2 | H11 | 108.4° | 109.5° |
| C3 | C2 | H12 | 108.4° | 109.5° |
| C2 | C3 | H13 | 109.0° | 109.4° |
| C2 | C3 | H14 | 109.0° | 109.5° |
| C7 | C8 | C9 | 111.4° | 109.5° |
| C8 | C7 | H21 | 108.9° | 109.5° |
| C8 | C7 | H22 | 108.9° | 109.5° |
| C7 | C8 | H23 | 109.0° | 109.5° |
| C7 | C8 | H24 | 109.0° | 109.5° |
| C11 | C12 | C13 | 121.1° | 120.0° |
| C12 | C11 | H29 | 110.0° | 109.5° |
| C12 | C11 | H30 | 110.0° | 109.5° |
| C11 | C12 | H31 | 119.5° | 120.0° |
| C9 | C8 | H23 | 109.0° | 109.5° |
| C9 | C8 | H24 | 109.0° | 109.5° |
| C8 | C9 | H25 | 108.2° | 109.5° |
| C8 | C9 | H26 | 108.2° | 109.5° |
| C13 | C12 | H31 | 119.4° | 120.0° |
| C12 | C13 | H32 | 120.0° | 119.9° |
| C12 | C13 | H33 | 120.0° | 120.1° |
| C2 | C1 | P1 | 108.7° | 109.5° |
| C2 | C1 | H9 | 109.7° | 109.5° |
| C2 | C1 | H10 | 109.7° | 109.5° |
| C1 | C2 | H11 | 108.4° | 109.5° |
| C1 | C2 | H12 | 108.4° | 109.5° |
| C1 | P1 | O1 | 113.7° | 109.5° |
| C1 | P1 | O2 | 115.8° | 109.5° |
| P1 | C1 | H9 | 109.6° | 109.4° |
| P1 | C1 | H10 | 109.7° | 109.5° |
| C1 | P1 | F1 | 101.6° | 109.5° |
| O1 | P1 | O2 | 113.7° | 109.5° |
| O1 | P1 | F1 | 108.8° | 109.4° |
| P1 | O2 | CM | 126.3° | 123.0° |
| O2 | P1 | F1 | 101.3° | 109.5° |
| O2 | CM | CM2 | 106.3° | 109.5° |
| O2 | CM | CM1 | 113.1° | 109.4° |
| O2 | CM | H2 | 110.7° | 109.5° |
| CM2 | CM | CM1 | 108.2° | 109.5° |
| CM2 | CM | H2 | 109.1° | 109.5° |
| CM | CM2 | H3 | 109.5° | 109.5° |
| CM | CM2 | H4 | 109.5° | 109.5° |
| CM | CM2 | H5 | 109.5° | 109.4° |
| CM1 | CM | H2 | 109.3° | 109.4° |
| CM | CM1 | H6 | 109.5° | 109.5° |
| CM | CM1 | H7 | 109.5° | 109.5° |
| CM | CM1 | H8 | 109.5° | 109.4° |
| H3 | CM2 | H4 | 109.5° | 109.5° |
| H3 | CM2 | H5 | 109.4° | 109.5° |
| H4 | CM2 | H5 | 109.5° | 109.5° |
| H6 | CM1 | H7 | 109.5° | 109.5° |
| H6 | CM1 | H8 | 109.5° | 109.4° |
| H7 | CM1 | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.4° | 109.5° |
| H15 | C4 | H16 | 109.4° | 109.5° |
| H17 | C5 | H18 | 109.5° | 109.5° |
| H19 | C6 | H20 | 109.5° | 109.5° |
| H21 | C7 | H22 | 109.4° | 109.5° |
| H23 | C8 | H24 | 109.5° | 109.5° |
| H25 | C9 | H26 | 109.5° | 109.5° |
| H27 | C10 | H28 | 109.4° | 109.4° |
| H29 | C11 | H30 | 109.5° | 109.4° |
| H32 | C13 | H33 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H17 | 120.4° | 120.0° |
| C6 | C5 | C4 | H18 | 120.5° | 120.0° |
| C5 | C6 | C7 | H19 | 120.3° | 120.0° |
| C5 | C6 | C7 | H20 | 120.3° | 120.0° |
| C6 | C5 | C4 | C3 | 163.4° | 180.0° |
| C5 | C6 | C7 | C8 | 168.8° | 180.0° |
| C6 | C5 | C4 | H15 | 42.8° | 60.0° |
| C6 | C5 | C4 | H16 | 76.1° | 60.0° |
| C6 | C5 | H17 | H18 | 118.7° | 120.0° |
| C5 | C6 | H19 | H20 | 119.0° | 120.0° |
| C5 | C6 | C7 | H21 | 48.4° | 60.0° |
| C5 | C6 | C7 | H22 | 70.9° | 60.0° |
| C4 | C5 | C6 | C7 | 83.6° | 180.0° |
| C5 | C4 | C3 | H15 | 120.5° | 120.0° |
| C5 | C4 | C3 | H16 | 120.5° | 120.0° |
| C5 | C4 | C3 | C2 | 111.3° | 180.0° |
| C5 | C4 | C3 | H13 | 128.4° | 60.0° |
| C5 | C4 | C3 | H14 | 9.0° | 60.0° |
| C5 | C4 | H15 | H16 | 118.4° | 120.0° |
| C4 | C5 | H17 | H18 | 118.6° | 120.0° |
| C4 | C5 | C6 | H19 | 156.1° | 60.0° |
| C4 | C5 | C6 | H20 | 36.7° | 60.0° |
| C6 | C7 | C8 | H21 | 120.4° | 120.0° |
| C6 | C7 | C8 | H22 | 120.4° | 120.0° |
| C6 | C7 | C8 | C9 | 138.9° | 180.0° |
| C7 | C6 | C5 | H17 | 156.0° | 60.1° |
| C7 | C6 | C5 | H18 | 36.8° | 60.0° |
| C7 | C6 | H19 | H20 | 119.0° | 120.0° |
| C6 | C7 | H21 | H22 | 118.9° | 120.0° |
| C6 | C7 | C8 | H23 | 18.6° | 60.0° |
| C6 | C7 | C8 | H24 | 100.8° | 60.0° |
| C4 | C3 | C2 | H13 | 120.3° | 120.0° |
| C4 | C3 | C2 | H14 | 120.3° | 120.0° |
| C4 | C3 | C2 | C1 | 169.1° | NaN° |
| C4 | C3 | C2 | H11 | 48.5° | 60.0° |
| C4 | C3 | C2 | H12 | 70.3° | 60.0° |
| C4 | C3 | H13 | H14 | 119.1° | 120.0° |
| C3 | C4 | H15 | H16 | 118.4° | 120.0° |
| C3 | C4 | C5 | H17 | 76.2° | 60.0° |
| C3 | C4 | C5 | H18 | 42.9° | 60.0° |
| C11 | C10 | C9 | H27 | 120.3° | 120.0° |
| C11 | C10 | C9 | H28 | 120.3° | 120.1° |
| C10 | C11 | C12 | H29 | 119.7° | 120.0° |
| C10 | C11 | C12 | H30 | 119.7° | 120.1° |
| C11 | C10 | C9 | C8 | 160.7° | 180.0° |
| C10 | C11 | C12 | C13 | 178.2° | 125.0° |
| C11 | C10 | C9 | H25 | 39.9° | 60.0° |
| C11 | C10 | C9 | H26 | 78.6° | 60.0° |
| C11 | C10 | H27 | H28 | 119.1° | 120.0° |
| C10 | C11 | H29 | H30 | 121.0° | 120.0° |
| C10 | C11 | C12 | H31 | 1.7° | 55.0° |
| C10 | C9 | C8 | C7 | 76.8° | 180.0° |
| C9 | C10 | C11 | C12 | 88.7° | 180.0° |
| C10 | C9 | C8 | H25 | 120.7° | 120.0° |
| C10 | C9 | C8 | H26 | 120.7° | 120.0° |
| C10 | C9 | C8 | H23 | 43.5° | 60.0° |
| C10 | C9 | C8 | H24 | 162.9° | 60.0° |
| C10 | C9 | H25 | H26 | 117.7° | 120.0° |
| C9 | C10 | H27 | H28 | 119.1° | 120.0° |
| C9 | C10 | C11 | H29 | 151.6° | 60.0° |
| C9 | C10 | C11 | H30 | 30.9° | 60.0° |
| C3 | C2 | C1 | H11 | 120.6° | 120.0° |
| C3 | C2 | C1 | H12 | 120.6° | 120.0° |
| C3 | C2 | C1 | P1 | 167.1° | 180.0° |
| C3 | C2 | C1 | H9 | 73.1° | 60.0° |
| C3 | C2 | C1 | H10 | 47.2° | 60.0° |
| C3 | C2 | H11 | H12 | 118.1° | 120.0° |
| C2 | C3 | H13 | H14 | 119.0° | 120.0° |
| C2 | C3 | C4 | H15 | 9.3° | 60.0° |
| C2 | C3 | C4 | H16 | 128.2° | 60.0° |
| C7 | C8 | C9 | H23 | 120.3° | 120.0° |
| C7 | C8 | C9 | H24 | 120.3° | 120.0° |
| C8 | C7 | C6 | H19 | 70.9° | 60.0° |
| C8 | C7 | C6 | H20 | 48.4° | 60.0° |
| C8 | C7 | H21 | H22 | 118.9° | 120.0° |
| C7 | C8 | H23 | H24 | 119.1° | 120.0° |
| C7 | C8 | C9 | H25 | 43.9° | 60.0° |
| C7 | C8 | C9 | H26 | 162.5° | 60.0° |
| C11 | C12 | C13 | H31 | 180.0° | 180.0° |
| C12 | C11 | C10 | H27 | 151.0° | 60.0° |
| C12 | C11 | C10 | H28 | 31.6° | 60.0° |
| C12 | C11 | H29 | H30 | 121.0° | 120.0° |
| C11 | C12 | C13 | H32 | 180.0° | 0.0° |
| C11 | C12 | C13 | H33 | 0.0° | 180.0° |
| C9 | C8 | C7 | H21 | 100.7° | 60.0° |
| C9 | C8 | C7 | H22 | 18.5° | 60.0° |
| C9 | C8 | H23 | H24 | 119.1° | 120.0° |
| C8 | C9 | H25 | H26 | 117.7° | 120.0° |
| C8 | C9 | C10 | H27 | 79.0° | 60.0° |
| C8 | C9 | C10 | H28 | 40.4° | 60.0° |
| C13 | C12 | C11 | H29 | 62.1° | 5.0° |
| C13 | C12 | C11 | H30 | 58.6° | 115.0° |
| C12 | C13 | H32 | H33 | 180.0° | 180.0° |
| C2 | C1 | P1 | H9 | 119.9° | 120.0° |
| C2 | C1 | P1 | H10 | 119.9° | 120.0° |
| C2 | C1 | P1 | O1 | 102.4° | 60.0° |
| C2 | C1 | P1 | O2 | 32.1° | 180.0° |
| C2 | C1 | H9 | H10 | 120.4° | 120.0° |
| C1 | C2 | H11 | H12 | 118.1° | 120.0° |
| C1 | C2 | C3 | H13 | 70.6° | 60.0° |
| C1 | C2 | C3 | H14 | 48.7° | 60.0° |
| C2 | C1 | P1 | F1 | 140.8° | 60.0° |
| C1 | P1 | O1 | O2 | 135.5° | 120.1° |
| C1 | P1 | O1 | F1 | 112.5° | 120.0° |
| C1 | P1 | O2 | F1 | 108.9° | 120.0° |
| C1 | P1 | O2 | CM | 133.5° | 180.0° |
| P1 | C1 | H9 | H10 | 120.3° | 120.0° |
| P1 | C1 | C2 | H11 | 46.5° | 60.0° |
| P1 | C1 | C2 | H12 | 72.3° | 60.0° |
| O1 | P1 | O2 | F1 | 116.6° | 119.9° |
| O1 | P1 | O2 | CM | 1.0° | 59.9° |
| O1 | P1 | C1 | H9 | 137.7° | 180.0° |
| O1 | P1 | C1 | H10 | 17.5° | 60.0° |
| P1 | O2 | CM | CM2 | 129.5° | 120.0° |
| P1 | O2 | CM | CM1 | 111.9° | 120.0° |
| P1 | O2 | CM | H2 | 11.1° | 0.1° |
| O2 | P1 | C1 | H9 | 87.8° | 60.0° |
| O2 | P1 | C1 | H10 | 152.0° | 60.0° |
| O2 | CM | CM2 | CM1 | 121.7° | 120.0° |
| O2 | CM | CM2 | H2 | 119.4° | 120.0° |
| O2 | CM | CM1 | H2 | 123.8° | 120.0° |
| O2 | CM | CM2 | H3 | 180.0° | 180.0° |
| O2 | CM | CM2 | H4 | 60.0° | 60.1° |
| O2 | CM | CM2 | H5 | 60.0° | 60.0° |
| O2 | CM | CM1 | H6 | 180.0° | 60.0° |
| O2 | CM | CM1 | H7 | 60.0° | 180.0° |
| O2 | CM | CM1 | H8 | 60.0° | 60.0° |
| CM | O2 | P1 | F1 | 117.5° | 60.0° |
| CM2 | CM | CM1 | H2 | 118.7° | 120.0° |
| CM | CM2 | H3 | H4 | 120.0° | 120.0° |
| CM | CM2 | H3 | H5 | 120.0° | 120.0° |
| CM | CM2 | H4 | H5 | 120.0° | 120.0° |
| CM2 | CM | CM1 | H6 | 62.6° | 180.0° |
| CM2 | CM | CM1 | H7 | 57.4° | 60.0° |
| CM2 | CM | CM1 | H8 | 177.5° | 60.0° |
| CM1 | CM | CM2 | H3 | 58.2° | 60.0° |
| CM1 | CM | CM2 | H4 | 178.3° | 180.0° |
| CM1 | CM | CM2 | H5 | 61.7° | 60.0° |
| CM | CM1 | H6 | H7 | 120.0° | 120.0° |
| CM | CM1 | H6 | H8 | 120.0° | 120.0° |
| CM | CM1 | H7 | H8 | 120.0° | 120.0° |
| H2 | CM | CM2 | H3 | 60.6° | 60.0° |
| H2 | CM | CM2 | H4 | 59.4° | 60.0° |
| H2 | CM | CM2 | H5 | 179.4° | 180.0° |
| H2 | CM | CM1 | H6 | 56.2° | 60.0° |
| H2 | CM | CM1 | H7 | 176.2° | 60.0° |
| H2 | CM | CM1 | H8 | 63.8° | 180.0° |
| H3 | CM2 | H4 | H5 | 120.0° | 120.0° |
| H6 | CM1 | H7 | H8 | 120.0° | 120.0° |
| H9 | C1 | C2 | H11 | 166.3° | 180.0° |
| H9 | C1 | C2 | H12 | 47.5° | 60.0° |
| H9 | C1 | P1 | F1 | 20.9° | 60.1° |
| H10 | C1 | C2 | H11 | 73.4° | 60.0° |
| H10 | C1 | C2 | H12 | 167.8° | 180.0° |
| H10 | C1 | P1 | F1 | 99.3° | 180.0° |
| H11 | C2 | C3 | H13 | 168.8° | 180.0° |
| H11 | C2 | C3 | H14 | 71.9° | 60.0° |
| H12 | C2 | C3 | H13 | 50.0° | 60.0° |
| H12 | C2 | C3 | H14 | 169.4° | 180.0° |
| H13 | C3 | C4 | H15 | 111.0° | 180.0° |
| H13 | C3 | C4 | H16 | 7.9° | 60.0° |
| H14 | C3 | C4 | H15 | 129.6° | 60.0° |
| H14 | C3 | C4 | H16 | 111.5° | 180.0° |
| H15 | C4 | C5 | H17 | 163.3° | 180.0° |
| H15 | C4 | C5 | H18 | 77.6° | 60.0° |
| H16 | C4 | C5 | H17 | 44.3° | 60.0° |
| H16 | C4 | C5 | H18 | 163.4° | 180.0° |
| H17 | C5 | C6 | H19 | 35.7° | 180.0° |
| H17 | C5 | C6 | H20 | 83.7° | 60.0° |
| H18 | C5 | C6 | H19 | 83.5° | 60.0° |
| H18 | C5 | C6 | H20 | 157.1° | 180.0° |
| H19 | C6 | C7 | H21 | 168.7° | 180.0° |
| H19 | C6 | C7 | H22 | 49.4° | 60.0° |
| H20 | C6 | C7 | H21 | 71.9° | 60.0° |
| H20 | C6 | C7 | H22 | 168.8° | NaN° |
| H21 | C7 | C8 | H23 | 139.0° | 180.0° |
| H21 | C7 | C8 | H24 | 19.6° | 60.0° |
| H22 | C7 | C8 | H23 | 101.8° | 60.0° |
| H22 | C7 | C8 | H24 | 138.8° | NaN° |
| H23 | C8 | C9 | H25 | 164.2° | 180.0° |
| H23 | C8 | C9 | H26 | 77.2° | 60.0° |
| H24 | C8 | C9 | H25 | 76.3° | 60.0° |
| H24 | C8 | C9 | H26 | 42.2° | 180.0° |
| H25 | C9 | C10 | H27 | 160.3° | 180.0° |
| H25 | C9 | C10 | H28 | 80.4° | 60.0° |
| H26 | C9 | C10 | H27 | 41.7° | 60.0° |
| H26 | C9 | C10 | H28 | 161.1° | 180.0° |
| H27 | C10 | C11 | H29 | 31.3° | 180.0° |
| H27 | C10 | C11 | H30 | 89.4° | 60.0° |
| H28 | C10 | C11 | H29 | 88.0° | 60.0° |
| H28 | C10 | C11 | H30 | 151.3° | 180.0° |
| H29 | C11 | C12 | H31 | 117.9° | 175.0° |
| H30 | C11 | C12 | H31 | 121.4° | 65.0° |
| H31 | C12 | C13 | H32 | 0.0° | 179.9° |
| H31 | C12 | C13 | H33 | 180.0° | 0.0° |
