PGF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C8 | O5 | sing | 1.43Å | 1.44Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| O5 | C9 | sing | 1.43Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | O6 | sing | 1.43Å | 1.46Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| O6 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | O7 | sing | 1.43Å | 1.43Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O7 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | O8 | sing | 1.43Å | 1.45Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| O8 | C15 | sing | 1.43Å | 1.46Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | H71 | 109.5° | 109.5° |
| C8 | C7 | H72 | 109.5° | 109.5° |
| C8 | C7 | H73 | 109.5° | 109.5° |
| C7 | C8 | O5 | 110.4° | 109.4° |
| C7 | C8 | H81 | 108.9° | 109.5° |
| C7 | C8 | H82 | 109.1° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H71 | C7 | H73 | 109.4° | 109.4° |
| H72 | C7 | H73 | 109.4° | 109.5° |
| O5 | C8 | H81 | 108.9° | 109.5° |
| O5 | C8 | H82 | 109.2° | 109.4° |
| C8 | O5 | C9 | 109.9° | 106.8° |
| H81 | C8 | H82 | 110.2° | 109.5° |
| O5 | C9 | C10 | 111.0° | 109.5° |
| O5 | C9 | H91 | 108.6° | 109.4° |
| O5 | C9 | H92 | 109.0° | 109.5° |
| C10 | C9 | H91 | 108.6° | 109.5° |
| C10 | C9 | H92 | 109.0° | 109.5° |
| C9 | C10 | O6 | 108.5° | 109.5° |
| C9 | C10 | H101 | 110.0° | 109.5° |
| C9 | C10 | H102 | 109.8° | 109.5° |
| H91 | C9 | H92 | 110.6° | 109.5° |
| O6 | C10 | H101 | 110.0° | 109.5° |
| O6 | C10 | H102 | 109.8° | 109.4° |
| C10 | O6 | C11 | 111.2° | 106.8° |
| H101 | C10 | H102 | 108.7° | 109.4° |
| O6 | C11 | C12 | 109.3° | 109.5° |
| O6 | C11 | H111 | 109.5° | 109.4° |
| O6 | C11 | H112 | 109.5° | 109.5° |
| C12 | C11 | H111 | 109.5° | 109.5° |
| C12 | C11 | H112 | 109.5° | 109.5° |
| C11 | C12 | O7 | 105.0° | 109.5° |
| C11 | C12 | H121 | 111.9° | 109.5° |
| C11 | C12 | H122 | 111.0° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| O7 | C12 | H121 | 111.9° | 109.5° |
| O7 | C12 | H122 | 110.9° | 109.4° |
| C12 | O7 | C13 | 113.0° | 106.8° |
| H121 | C12 | H122 | 106.1° | 109.5° |
| O7 | C13 | C14 | 107.3° | 109.5° |
| O7 | C13 | H131 | 110.7° | 109.4° |
| O7 | C13 | H132 | 110.2° | 109.5° |
| C14 | C13 | H131 | 110.7° | 109.5° |
| C14 | C13 | H132 | 110.2° | 109.5° |
| C13 | C14 | O8 | 105.9° | 109.5° |
| C13 | C14 | H141 | 111.5° | 109.4° |
| C13 | C14 | H142 | 110.7° | 109.5° |
| H131 | C13 | H132 | 107.8° | 109.5° |
| O8 | C14 | H141 | 111.5° | 109.5° |
| O8 | C14 | H142 | 110.7° | 109.4° |
| C14 | O8 | C15 | 112.6° | 106.8° |
| H141 | C14 | H142 | 106.7° | 109.5° |
| O8 | C15 | H151 | 109.5° | 109.5° |
| O8 | C15 | H152 | 109.5° | 109.4° |
| O8 | C15 | H153 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | H71 | H72 | 120.0° | 120.1° |
| C8 | C7 | H71 | H73 | 120.0° | 119.9° |
| C8 | C7 | H72 | H73 | 120.0° | 120.0° |
| C7 | C8 | O5 | H81 | 119.6° | 120.0° |
| C7 | C8 | O5 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H82 | 119.7° | 120.1° |
| C7 | C8 | O5 | C9 | 67.1° | 180.0° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
| H71 | C7 | C8 | O5 | 66.1° | 60.0° |
| H71 | C7 | C8 | H81 | 53.4° | 59.9° |
| H71 | C7 | C8 | H82 | 173.9° | 180.0° |
| H72 | C7 | C8 | O5 | 53.9° | 60.0° |
| H72 | C7 | C8 | H81 | 173.5° | 180.0° |
| H72 | C7 | C8 | H82 | 66.1° | 59.9° |
| H73 | C7 | C8 | O5 | 173.9° | 180.0° |
| H73 | C7 | C8 | H81 | 66.5° | 60.0° |
| H73 | C7 | C8 | H82 | 53.9° | 60.1° |
| O5 | C8 | H81 | H82 | 119.7° | 119.9° |
| C8 | O5 | C9 | C10 | 149.5° | 180.0° |
| C8 | O5 | C9 | H91 | 30.1° | 60.0° |
| C8 | O5 | C9 | H92 | 90.5° | 60.0° |
| H81 | C8 | O5 | C9 | 173.3° | 60.0° |
| H82 | C8 | O5 | C9 | 52.9° | 59.9° |
| O5 | C9 | C10 | H91 | 119.4° | 119.9° |
| O5 | C9 | C10 | H92 | 120.0° | 120.1° |
| O5 | C9 | H91 | H92 | 119.6° | 120.0° |
| O5 | C9 | C10 | O6 | 54.4° | 64.9° |
| O5 | C9 | C10 | H101 | 174.8° | 175.0° |
| O5 | C9 | C10 | H102 | 65.5° | 55.1° |
| C10 | C9 | H91 | H92 | 119.6° | 120.0° |
| C9 | C10 | O6 | H101 | 120.4° | 120.1° |
| C9 | C10 | O6 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 120.3° | 120.0° |
| C9 | C10 | O6 | C11 | 147.1° | 180.0° |
| H91 | C9 | C10 | O6 | 64.9° | 55.0° |
| H91 | C9 | C10 | H101 | 55.4° | 65.0° |
| H91 | C9 | C10 | H102 | 175.1° | 175.0° |
| H92 | C9 | C10 | O6 | 174.5° | 175.0° |
| H92 | C9 | C10 | H101 | 65.2° | 55.0° |
| H92 | C9 | C10 | H102 | 54.5° | 65.0° |
| O6 | C10 | H101 | H102 | 120.3° | 119.9° |
| C10 | O6 | C11 | C12 | 71.4° | 179.9° |
| C10 | O6 | C11 | H111 | 48.6° | 60.0° |
| C10 | O6 | C11 | H112 | 168.6° | 60.0° |
| H101 | C10 | O6 | C11 | 26.7° | 60.0° |
| H102 | C10 | O6 | C11 | 92.9° | 60.0° |
| O6 | C11 | C12 | H111 | 120.0° | 120.0° |
| O6 | C11 | C12 | H112 | 120.0° | 120.0° |
| O6 | C11 | H111 | H112 | 120.1° | 120.0° |
| O6 | C11 | C12 | O7 | 32.3° | 65.0° |
| O6 | C11 | C12 | H121 | 89.4° | 175.0° |
| O6 | C11 | C12 | H122 | 152.3° | 55.0° |
| C12 | C11 | H111 | H112 | 120.0° | 120.0° |
| C11 | C12 | O7 | H121 | 121.7° | 120.0° |
| C11 | C12 | O7 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 121.2° | 120.0° |
| C11 | C12 | O7 | C13 | 151.3° | 180.0° |
| H111 | C11 | C12 | O7 | 152.3° | 55.0° |
| H111 | C11 | C12 | H121 | 30.7° | 65.0° |
| H111 | C11 | C12 | H122 | 87.7° | 175.0° |
| H112 | C11 | C12 | O7 | 87.7° | 175.0° |
| H112 | C11 | C12 | H121 | 150.6° | 55.0° |
| H112 | C11 | C12 | H122 | 32.2° | 65.0° |
| O7 | C12 | H121 | H122 | 121.2° | 119.9° |
| C12 | O7 | C13 | C14 | 134.0° | 180.0° |
| C12 | O7 | C13 | H131 | 105.2° | 60.0° |
| C12 | O7 | C13 | H132 | 14.0° | 60.0° |
| H121 | C12 | O7 | C13 | 29.7° | 60.0° |
| H122 | C12 | O7 | C13 | 88.7° | 60.0° |
| O7 | C13 | C14 | H131 | 120.9° | 119.9° |
| O7 | C13 | C14 | H132 | 120.0° | 120.0° |
| O7 | C13 | H131 | H132 | 120.6° | 120.0° |
| O7 | C13 | C14 | O8 | 85.8° | 65.0° |
| O7 | C13 | C14 | H141 | 35.6° | 175.0° |
| O7 | C13 | C14 | H142 | 154.2° | 55.0° |
| C14 | C13 | H131 | H132 | 120.6° | 120.0° |
| C13 | C14 | O8 | H141 | 121.4° | 120.0° |
| C13 | C14 | O8 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H142 | 121.0° | 120.0° |
| C13 | C14 | O8 | C15 | 178.7° | 180.0° |
| H131 | C13 | C14 | O8 | 153.3° | 55.0° |
| H131 | C13 | C14 | H141 | 85.3° | 65.1° |
| H131 | C13 | C14 | H142 | 33.3° | 174.9° |
| H132 | C13 | C14 | O8 | 34.2° | 175.0° |
| H132 | C13 | C14 | H141 | 155.6° | 55.0° |
| H132 | C13 | C14 | H142 | 85.8° | 65.0° |
| O8 | C14 | H141 | H142 | 121.0° | 120.0° |
| C14 | O8 | C15 | H151 | 55.7° | 60.0° |
| C14 | O8 | C15 | H152 | 175.7° | 60.0° |
| C14 | O8 | C15 | H153 | 64.3° | 179.9° |
| H141 | C14 | O8 | C15 | 57.3° | 60.0° |
| H142 | C14 | O8 | C15 | 61.3° | 60.0° |
| O8 | C15 | H151 | H152 | 120.0° | 120.0° |
| O8 | C15 | H151 | H153 | 120.0° | 120.0° |
| O8 | C15 | H152 | H153 | 120.0° | 120.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.1° |
