PAM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| C1 | O2 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | doub | 1.31Å | 1.39Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 122.6° | 119.9° |
| O1 | C1 | C2 | 119.1° | 120.0° |
| C1 | O1 | HO1 | 122.6° | 120.1° |
| O2 | C1 | C2 | 118.2° | 120.0° |
| C1 | C2 | C3 | 113.6° | 109.5° |
| C1 | C2 | H21 | 110.7° | 109.4° |
| C1 | C2 | H22 | 110.7° | 109.5° |
| C3 | C2 | H21 | 110.7° | 109.5° |
| C3 | C2 | H22 | 110.7° | 109.5° |
| C2 | C3 | C4 | 109.7° | 109.4° |
| C2 | C3 | H31 | 112.1° | 109.4° |
| C2 | C3 | H32 | 112.1° | 109.5° |
| H21 | C2 | H22 | 99.5° | 109.4° |
| C4 | C3 | H31 | 112.1° | 109.4° |
| C4 | C3 | H32 | 112.1° | 109.5° |
| C3 | C4 | C5 | 112.7° | 109.5° |
| C3 | C4 | H41 | 111.0° | 109.4° |
| C3 | C4 | H42 | 111.1° | 109.5° |
| H31 | C3 | H32 | 98.3° | 109.6° |
| C5 | C4 | H41 | 111.1° | 109.5° |
| C5 | C4 | H42 | 111.0° | 109.5° |
| C4 | C5 | C6 | 112.3° | 109.5° |
| C4 | C5 | H51 | 111.2° | 109.5° |
| C4 | C5 | H52 | 111.2° | 109.5° |
| H41 | C4 | H42 | 99.3° | 109.4° |
| C6 | C5 | H51 | 111.2° | 109.5° |
| C6 | C5 | H52 | 111.2° | 109.5° |
| C5 | C6 | C7 | 112.9° | 109.5° |
| C5 | C6 | H61 | 111.0° | 109.5° |
| C5 | C6 | H62 | 111.0° | 109.5° |
| H51 | C5 | H52 | 99.2° | 109.5° |
| C7 | C6 | H61 | 110.9° | 109.5° |
| C7 | C6 | H62 | 110.9° | 109.5° |
| C6 | C7 | C8 | 112.6° | 109.5° |
| C6 | C7 | H71 | 111.1° | 109.5° |
| C6 | C7 | H72 | 111.1° | 109.5° |
| H61 | C6 | H62 | 99.4° | 109.5° |
| C8 | C7 | H71 | 111.0° | 109.5° |
| C8 | C7 | H72 | 111.0° | 109.5° |
| C7 | C8 | C9 | 115.2° | 109.5° |
| C7 | C8 | H81 | 110.2° | 109.5° |
| C7 | C8 | H82 | 110.2° | 109.4° |
| H71 | C7 | H72 | 99.3° | 109.5° |
| C9 | C8 | H81 | 110.1° | 109.5° |
| C9 | C8 | H82 | 110.1° | 109.4° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C8 | C9 | H9 | 124.0° | 120.0° |
| H81 | C8 | H82 | 100.0° | 109.5° |
| C10 | C9 | H9 | 115.5° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H10 | 115.3° | 120.0° |
| C11 | C10 | H10 | 124.0° | 120.0° |
| C10 | C11 | C12 | 115.0° | 109.5° |
| C10 | C11 | H111 | 110.2° | 109.5° |
| C10 | C11 | H112 | 110.2° | 109.4° |
| C12 | C11 | H111 | 110.1° | 109.5° |
| C12 | C11 | H112 | 110.2° | 109.5° |
| C11 | C12 | C13 | 112.2° | 109.5° |
| C11 | C12 | H121 | 111.2° | 109.5° |
| C11 | C12 | H122 | 111.2° | 109.5° |
| H111 | C11 | H112 | 100.0° | 109.4° |
| C13 | C12 | H121 | 111.2° | 109.4° |
| C13 | C12 | H122 | 111.2° | 109.5° |
| C12 | C13 | C14 | 112.8° | 109.5° |
| C12 | C13 | H131 | 111.0° | 109.5° |
| C12 | C13 | H132 | 111.0° | 109.5° |
| H121 | C12 | H122 | 99.1° | 109.4° |
| C14 | C13 | H131 | 111.0° | 109.5° |
| C14 | C13 | H132 | 111.0° | 109.4° |
| C13 | C14 | C15 | 112.9° | 109.5° |
| C13 | C14 | H141 | 111.0° | 109.5° |
| C13 | C14 | H142 | 111.0° | 109.4° |
| H131 | C13 | H132 | 99.4° | 109.5° |
| C15 | C14 | H141 | 110.9° | 109.5° |
| C15 | C14 | H142 | 110.9° | 109.4° |
| C14 | C15 | C16 | 112.6° | 109.5° |
| C14 | C15 | H151 | 111.1° | 109.6° |
| C14 | C15 | H152 | 111.1° | 109.4° |
| H141 | C14 | H142 | 99.4° | 109.4° |
| C16 | C15 | H151 | 111.0° | 109.5° |
| C16 | C15 | H152 | 111.1° | 109.4° |
| C15 | C16 | H161 | 112.6° | 109.5° |
| C15 | C16 | H162 | 111.1° | 109.4° |
| C15 | C16 | H163 | 111.1° | 109.6° |
| H151 | C15 | H152 | 99.2° | 109.4° |
| H161 | C16 | H162 | 111.0° | 109.5° |
| H161 | C16 | H163 | 111.0° | 109.5° |
| H162 | C16 | H163 | 99.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.0° | 179.9° |
| O1 | C1 | C2 | C3 | 35.5° | 180.0° |
| O1 | C1 | C2 | H21 | 89.8° | 60.1° |
| O1 | C1 | C2 | H22 | 160.8° | 59.9° |
| O2 | C1 | O1 | HO1 | 179.9° | 0.1° |
| O2 | C1 | C2 | C3 | 145.5° | 0.0° |
| O2 | C1 | C2 | H21 | 89.2° | 120.0° |
| O2 | C1 | C2 | H22 | 20.2° | 120.0° |
| C2 | C1 | O1 | HO1 | 1.0° | 180.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.1° |
| C1 | C2 | H21 | H22 | 116.5° | 120.0° |
| C1 | C2 | C3 | C4 | 171.4° | 180.0° |
| C1 | C2 | C3 | H31 | 63.3° | 60.1° |
| C1 | C2 | C3 | H32 | 46.2° | 60.0° |
| C3 | C2 | H21 | H22 | 116.6° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 119.9° |
| C2 | C3 | C4 | H32 | 125.2° | 120.0° |
| C2 | C3 | H31 | H32 | 118.0° | 120.0° |
| C2 | C3 | C4 | C5 | 174.7° | 180.0° |
| C2 | C3 | C4 | H41 | 49.5° | 60.1° |
| C2 | C3 | C4 | H42 | 60.0° | 59.9° |
| H21 | C2 | C3 | C4 | 46.1° | 60.1° |
| H21 | C2 | C3 | H31 | 171.4° | 180.0° |
| H21 | C2 | C3 | H32 | 79.1° | 60.0° |
| H22 | C2 | C3 | C4 | 63.3° | 59.9° |
| H22 | C2 | C3 | H31 | 62.0° | 60.0° |
| H22 | C2 | C3 | H32 | 171.5° | 179.9° |
| C4 | C3 | H31 | H32 | 118.1° | 120.1° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.1° |
| C3 | C4 | H41 | H42 | 116.9° | 120.0° |
| C3 | C4 | C5 | C6 | 176.2° | 180.0° |
| C3 | C4 | C5 | H51 | 50.9° | 60.0° |
| C3 | C4 | C5 | H52 | 58.6° | 59.9° |
| H31 | C3 | C4 | C5 | 60.0° | 60.1° |
| H31 | C3 | C4 | H41 | 174.7° | 180.0° |
| H31 | C3 | C4 | H42 | 65.3° | 60.0° |
| H32 | C3 | C4 | C5 | 49.5° | 60.0° |
| H32 | C3 | C4 | H41 | 75.8° | 59.9° |
| H32 | C3 | C4 | H42 | 174.8° | 179.9° |
| C5 | C4 | H41 | H42 | 116.9° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.2° | 120.0° |
| C4 | C5 | H51 | H52 | 117.1° | 120.0° |
| C4 | C5 | C6 | C7 | 81.5° | 180.0° |
| C4 | C5 | C6 | H61 | 43.7° | 60.0° |
| C4 | C5 | C6 | H62 | 153.2° | 60.0° |
| H41 | C4 | C5 | C6 | 58.6° | 60.0° |
| H41 | C4 | C5 | H51 | 176.2° | 180.0° |
| H41 | C4 | C5 | H52 | 66.6° | 60.0° |
| H42 | C4 | C5 | C6 | 50.9° | 59.9° |
| H42 | C4 | C5 | H51 | 74.4° | 60.1° |
| H42 | C4 | C5 | H52 | 176.1° | 180.0° |
| C6 | C5 | H51 | H52 | 117.1° | 120.0° |
| C5 | C6 | C7 | H61 | 125.3° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 116.9° | 120.0° |
| C5 | C6 | C7 | C8 | 162.4° | 180.0° |
| C5 | C6 | C7 | H71 | 72.4° | 60.0° |
| C5 | C6 | C7 | H72 | 37.1° | 60.0° |
| H51 | C5 | C6 | C7 | 153.2° | 60.0° |
| H51 | C5 | C6 | H61 | 81.6° | 180.0° |
| H51 | C5 | C6 | H62 | 28.0° | 60.0° |
| H52 | C5 | C6 | C7 | 43.7° | 60.0° |
| H52 | C5 | C6 | H61 | 168.9° | 60.0° |
| H52 | C5 | C6 | H62 | 81.6° | 180.0° |
| C7 | C6 | H61 | H62 | 116.7° | 120.0° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H72 | 116.9° | 120.0° |
| C6 | C7 | C8 | C9 | 59.4° | 180.0° |
| C6 | C7 | C8 | H81 | 175.3° | 60.0° |
| C6 | C7 | C8 | H82 | 65.8° | 60.0° |
| H61 | C6 | C7 | C8 | 37.1° | 60.0° |
| H61 | C6 | C7 | H71 | 162.4° | 180.0° |
| H61 | C6 | C7 | H72 | 88.1° | 60.0° |
| H62 | C6 | C7 | C8 | 72.3° | 60.0° |
| H62 | C6 | C7 | H71 | 52.9° | 60.0° |
| H62 | C6 | C7 | H72 | 162.4° | 180.0° |
| C8 | C7 | H71 | H72 | 116.9° | 120.0° |
| C7 | C8 | C9 | H81 | 125.3° | 120.0° |
| C7 | C8 | C9 | H82 | 125.3° | 119.9° |
| C7 | C8 | H81 | H82 | 116.0° | 120.0° |
| C7 | C8 | C9 | C10 | 163.4° | 127.0° |
| C7 | C8 | C9 | H9 | 16.6° | 53.0° |
| H71 | C7 | C8 | C9 | 65.8° | 60.0° |
| H71 | C7 | C8 | H81 | 59.4° | 180.0° |
| H71 | C7 | C8 | H82 | 168.9° | 60.0° |
| H72 | C7 | C8 | C9 | 175.3° | 60.0° |
| H72 | C7 | C8 | H81 | 50.0° | 60.0° |
| H72 | C7 | C8 | H82 | 59.4° | 180.0° |
| C9 | C8 | H81 | H82 | 115.9° | 120.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 6.9° |
| C8 | C9 | C10 | H10 | 180.0° | 173.0° |
| H81 | C8 | C9 | C10 | 71.2° | 112.9° |
| H81 | C8 | C9 | H9 | 108.7° | 67.0° |
| H82 | C8 | C9 | C10 | 38.1° | 7.1° |
| H82 | C8 | C9 | H9 | 141.9° | 172.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 159.4° | 127.2° |
| C9 | C10 | C11 | H111 | 75.3° | 7.2° |
| C9 | C10 | C11 | H112 | 34.2° | 112.8° |
| H9 | C9 | C10 | C11 | 179.9° | 173.0° |
| H9 | C9 | C10 | H10 | 0.0° | 7.0° |
| C10 | C11 | C12 | H111 | 125.3° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 116.1° | 119.9° |
| C10 | C11 | C12 | C13 | 60.8° | 180.0° |
| C10 | C11 | C12 | H121 | 173.9° | 60.0° |
| C10 | C11 | C12 | H122 | 64.5° | 60.0° |
| H10 | C10 | C11 | C12 | 20.6° | 52.8° |
| H10 | C10 | C11 | H111 | 104.6° | 172.9° |
| H10 | C10 | C11 | H112 | 145.9° | 67.2° |
| C12 | C11 | H111 | H112 | 116.0° | 120.0° |
| C11 | C12 | C13 | H121 | 125.3° | 120.1° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 117.1° | 120.0° |
| C11 | C12 | C13 | C14 | 74.5° | 180.0° |
| C11 | C12 | C13 | H131 | 160.3° | 60.0° |
| C11 | C12 | C13 | H132 | 50.8° | 60.0° |
| H111 | C11 | C12 | C13 | 64.4° | 60.0° |
| H111 | C11 | C12 | H121 | 60.8° | 180.0° |
| H111 | C11 | C12 | H122 | 170.3° | 60.0° |
| H112 | C11 | C12 | C13 | 173.9° | 60.0° |
| H112 | C11 | C12 | H121 | 48.6° | 60.0° |
| H112 | C11 | C12 | H122 | 60.8° | 180.0° |
| C13 | C12 | H121 | H122 | 117.1° | 119.9° |
| C12 | C13 | C14 | H131 | 125.2° | 120.0° |
| C12 | C13 | C14 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H132 | 116.9° | 120.0° |
| C12 | C13 | C14 | C15 | 74.7° | 180.0° |
| C12 | C13 | C14 | H141 | 160.0° | 59.9° |
| C12 | C13 | C14 | H142 | 50.5° | 60.0° |
| H121 | C12 | C13 | C14 | 50.8° | 59.9° |
| H121 | C12 | C13 | H131 | 74.5° | 180.0° |
| H121 | C12 | C13 | H132 | 176.0° | 60.0° |
| H122 | C12 | C13 | C14 | 160.2° | 60.0° |
| H122 | C12 | C13 | H131 | 35.0° | 60.0° |
| H122 | C12 | C13 | H132 | 74.5° | 179.9° |
| C14 | C13 | H131 | H132 | 116.8° | 120.0° |
| C13 | C14 | C15 | H141 | 125.3° | 120.1° |
| C13 | C14 | C15 | H142 | 125.3° | 119.9° |
| C13 | C14 | H141 | H142 | 116.9° | 120.0° |
| C13 | C14 | C15 | C16 | 162.7° | 180.0° |
| C13 | C14 | C15 | H151 | 72.0° | 59.9° |
| C13 | C14 | C15 | H152 | 37.4° | 60.1° |
| H131 | C13 | C14 | C15 | 50.5° | 59.9° |
| H131 | C13 | C14 | H141 | 74.7° | 180.0° |
| H131 | C13 | C14 | H142 | 175.8° | 60.0° |
| H132 | C13 | C14 | C15 | 160.0° | 60.1° |
| H132 | C13 | C14 | H141 | 34.8° | 60.0° |
| H132 | C13 | C14 | H142 | 74.7° | NaN° |
| C15 | C14 | H141 | H142 | 116.8° | 120.0° |
| C14 | C15 | C16 | H151 | 125.3° | 120.2° |
| C14 | C15 | C16 | H152 | 125.3° | 119.9° |
| C14 | C15 | H151 | H152 | 117.0° | 120.0° |
| C14 | C15 | C16 | H161 | 180.0° | 180.0° |
| C14 | C15 | C16 | H162 | 54.7° | 60.1° |
| C14 | C15 | C16 | H163 | 54.8° | 59.9° |
| H141 | C14 | C15 | C16 | 37.4° | 59.9° |
| H141 | C14 | C15 | H151 | 162.7° | 180.0° |
| H141 | C14 | C15 | H152 | 87.9° | 60.0° |
| H142 | C14 | C15 | C16 | 72.0° | 60.1° |
| H142 | C14 | C15 | H151 | 53.2° | 60.1° |
| H142 | C14 | C15 | H152 | 162.7° | 180.0° |
| C16 | C15 | H151 | H152 | 116.9° | 119.9° |
| C15 | C16 | H161 | H162 | 125.3° | 119.9° |
| C15 | C16 | H161 | H163 | 125.3° | 120.1° |
| C15 | C16 | H162 | H163 | 117.0° | 120.1° |
| H151 | C15 | C16 | H161 | 54.7° | 59.9° |
| H151 | C15 | C16 | H162 | 180.0° | 60.1° |
| H151 | C15 | C16 | H163 | 70.5° | 180.0° |
| H152 | C15 | C16 | H161 | 54.7° | 60.0° |
| H152 | C15 | C16 | H162 | 70.6° | 180.0° |
| H152 | C15 | C16 | H163 | 179.9° | 60.0° |
| H161 | C16 | H162 | H163 | 116.9° | 120.0° |
