AM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | H154 | sing | 0.97Å | 0.95Å | |
| C1 | H155 | sing | 1.09Å | 1.10Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.54Å | 1.55Å | |
| C6 | O6 | sing | 1.44Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| C2 | C1 | sing | 1.54Å | 1.55Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C5 | N1 | sing | 1.48Å | 1.46Å | |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| O6 | C7 | sing | 1.35Å | 1.41Å | |
| N1 | C7 | sing | 1.36Å | 1.46Å | |
| C7 | N2 | doub | 1.30Å | 1.46Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C4 | HA | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| O3 | HB | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HC | sing | 0.97Å | 0.95Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| 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) |
| H154 | O1 | C1 | 109.5° | 114.0° |
| H155 | C1 | C2 | 107.5° | 109.9° |
| H155 | C1 | O1 | 115.2° | 109.9° |
| H155 | C1 | N1 | 109.5° | 109.9° |
| O4 | C4 | C5 | 111.4° | 109.6° |
| O4 | C4 | C3 | 114.4° | 109.6° |
| C4 | O4 | H4 | 109.5° | 114.0° |
| O4 | C4 | HA | 103.5° | 109.6° |
| C4 | C5 | C6 | 117.4° | 110.6° |
| C5 | C4 | C3 | 105.7° | 108.6° |
| C4 | C5 | N1 | 109.4° | 107.0° |
| C5 | C4 | HA | 112.6° | 109.6° |
| C4 | C5 | H5 | 102.0° | 111.9° |
| C5 | C6 | O6 | 106.8° | 102.4° |
| C6 | C5 | N1 | 102.0° | 102.5° |
| C6 | C5 | H5 | 109.4° | 111.9° |
| C5 | C6 | H61C | 110.4° | 110.8° |
| C5 | C6 | H62C | 111.0° | 110.8° |
| C6 | O6 | C7 | 111.0° | 107.2° |
| O6 | C6 | H61C | 110.4° | 110.8° |
| O6 | C6 | H62C | 111.0° | 110.8° |
| C4 | C3 | O3 | 110.9° | 109.3° |
| C4 | C3 | C2 | 115.0° | 110.6° |
| C3 | C4 | HA | 109.5° | 109.8° |
| C4 | C3 | H3 | 104.3° | 109.2° |
| O3 | C3 | C2 | 108.8° | 109.2° |
| O3 | C3 | H3 | 111.0° | 109.2° |
| C3 | O3 | HB | 109.5° | 114.1° |
| C3 | C2 | O2 | 106.7° | 109.5° |
| C3 | C2 | C1 | 114.0° | 109.8° |
| C2 | C3 | H3 | 106.6° | 109.2° |
| C3 | C2 | H2 | 108.2° | 109.4° |
| O2 | C2 | C1 | 109.1° | 109.4° |
| O2 | C2 | H2 | 113.2° | 109.4° |
| C2 | O2 | HC | 109.5° | 114.0° |
| C2 | C1 | O1 | 107.0° | 109.9° |
| C2 | C1 | N1 | 112.9° | 107.3° |
| C1 | C2 | H2 | 105.8° | 109.4° |
| O1 | C1 | N1 | 104.8° | 109.9° |
| C5 | N1 | C1 | 125.5° | 122.9° |
| C5 | N1 | C7 | 111.7° | 108.0° |
| N1 | C5 | H5 | 117.4° | 112.6° |
| C1 | N1 | C7 | 122.5° | 129.1° |
| O6 | C7 | N1 | 104.6° | 111.1° |
| O6 | C7 | N2 | 118.9° | 124.4° |
| N1 | C7 | N2 | 120.1° | 124.4° |
| C7 | N2 | C8 | 130.7° | 120.0° |
| N2 | C8 | C9 | 115.8° | 109.5° |
| N2 | C8 | H81C | 107.4° | 109.5° |
| N2 | C8 | H82C | 106.0° | 109.5° |
| C8 | C9 | C10 | 115.4° | 109.5° |
| C9 | C8 | H81C | 107.4° | 109.4° |
| C9 | C8 | H82C | 105.9° | 109.4° |
| C8 | C9 | H91C | 107.6° | 109.5° |
| C8 | C9 | H92C | 106.2° | 109.5° |
| C9 | C10 | C11 | 115.3° | 109.5° |
| C10 | C9 | H91C | 107.5° | 109.5° |
| C10 | C9 | H92C | 106.2° | 109.5° |
| C9 | C10 | H101 | 107.6° | 109.5° |
| C9 | C10 | H102 | 106.2° | 109.5° |
| C10 | C11 | C12 | 109.0° | 109.5° |
| C11 | C10 | H101 | 107.6° | 109.5° |
| C11 | C10 | H102 | 106.2° | 109.5° |
| C10 | C11 | H111 | 109.7° | 109.5° |
| C10 | C11 | H112 | 109.7° | 109.5° |
| C11 | C12 | C13 | 109.3° | 109.5° |
| C12 | C11 | H111 | 109.6° | 109.5° |
| C12 | C11 | H112 | 109.7° | 109.4° |
| C11 | C12 | H121 | 109.6° | 109.5° |
| C11 | C12 | H122 | 109.6° | 109.5° |
| C12 | C13 | C14 | 111.1° | 109.5° |
| C13 | C12 | H121 | 109.6° | 109.5° |
| C13 | C12 | H122 | 109.6° | 109.5° |
| C12 | C13 | H131 | 108.9° | 109.5° |
| C12 | C13 | H132 | 108.6° | 109.5° |
| C13 | C14 | C15 | 110.3° | 109.4° |
| C14 | C13 | H131 | 108.9° | 109.5° |
| C14 | C13 | H132 | 108.6° | 109.4° |
| C13 | C14 | H141 | 109.2° | 109.5° |
| C13 | C14 | H142 | 109.0° | 109.5° |
| C15 | C14 | H141 | 109.2° | 109.5° |
| C15 | C14 | H142 | 109.0° | 109.5° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.5° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| H61C | C6 | H62C | 107.4° | 110.9° |
| H81C | C8 | H82C | 114.6° | 109.5° |
| H91C | C9 | H92C | 114.3° | 109.4° |
| H101 | C10 | H102 | 114.2° | 109.4° |
| H111 | C11 | H112 | 109.1° | 109.5° |
| H121 | C12 | H122 | 109.3° | 109.4° |
| H131 | C13 | H132 | 110.8° | 109.4° |
| H141 | C14 | H142 | 110.1° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H154 | O1 | C1 | H155 | 36.8° | 61.1° |
| H154 | O1 | C1 | C2 | 82.6° | 60.0° |
| H154 | O1 | C1 | N1 | 157.3° | 177.9° |
| H155 | C1 | C2 | C3 | 98.0° | 68.3° |
| H155 | C1 | C2 | O2 | 21.1° | 51.9° |
| H155 | C1 | C2 | O1 | 124.3° | 121.1° |
| H155 | C1 | C2 | N1 | 120.9° | 119.4° |
| H155 | C1 | O1 | N1 | 120.5° | 121.0° |
| H155 | C1 | N1 | C5 | 94.2° | 68.4° |
| H155 | C1 | N1 | C7 | 80.5° | 114.9° |
| H155 | C1 | C2 | H2 | 143.2° | 171.7° |
| O4 | C4 | C5 | C3 | 124.8° | 119.7° |
| O4 | C4 | C5 | HA | 115.7° | 120.4° |
| O4 | C4 | C5 | C6 | 48.9° | 44.9° |
| O4 | C4 | C3 | HA | 115.6° | 120.4° |
| O4 | C4 | C3 | O3 | 63.4° | 63.8° |
| O4 | C4 | C3 | C2 | 60.6° | 56.5° |
| O4 | C4 | C5 | N1 | 66.7° | 66.0° |
| O4 | C4 | C5 | H5 | 168.4° | 170.3° |
| O4 | C4 | C3 | H3 | 177.0° | 176.7° |
| C4 | C5 | C6 | N1 | 119.6° | 113.7° |
| C4 | C5 | C6 | H5 | 115.5° | 125.4° |
| C4 | C5 | C6 | O6 | 123.3° | 136.2° |
| C5 | C4 | C3 | HA | 121.5° | 119.9° |
| C5 | C4 | C3 | O3 | 173.7° | 176.4° |
| C5 | C4 | C3 | C2 | 62.3° | 63.3° |
| C4 | C5 | N1 | H5 | 115.5° | 123.3° |
| C4 | C5 | N1 | C1 | 44.9° | 52.7° |
| C4 | C5 | N1 | C7 | 139.9° | 124.5° |
| C5 | C4 | O4 | H4 | 93.0° | 180.0° |
| C5 | C4 | C3 | H3 | 54.1° | 56.9° |
| C4 | C5 | C6 | H61C | 116.7° | 105.5° |
| C4 | C5 | C6 | H62C | 2.3° | 18.0° |
| C5 | C6 | O6 | H61C | 120.0° | 118.2° |
| C5 | C6 | O6 | H62C | 121.1° | 118.2° |
| C6 | C5 | C4 | C3 | 173.7° | 164.6° |
| C6 | C5 | N1 | H5 | 119.5° | 120.4° |
| C6 | C5 | N1 | C1 | 169.9° | 169.1° |
| C5 | C6 | O6 | C7 | 8.8° | 30.0° |
| C6 | C5 | N1 | C7 | 14.9° | 8.2° |
| C6 | C5 | C4 | HA | 66.8° | 75.5° |
| C5 | C6 | H61C | H62C | 121.1° | 123.5° |
| O6 | C6 | C5 | N1 | 3.7° | 22.5° |
| C6 | O6 | C7 | N1 | 17.6° | 26.8° |
| C6 | O6 | C7 | N2 | 154.9° | 153.2° |
| O6 | C6 | C5 | H5 | 121.2° | 98.3° |
| O6 | C6 | H61C | H62C | 121.1° | 123.6° |
| C4 | C3 | O3 | C2 | 127.5° | 121.2° |
| C4 | C3 | O3 | H3 | 115.5° | 119.5° |
| C4 | C3 | C2 | H3 | 115.1° | 120.2° |
| C4 | C3 | C2 | O2 | 165.3° | 177.9° |
| C4 | C3 | C2 | C1 | 44.8° | 61.9° |
| C3 | C4 | C5 | N1 | 58.1° | 53.8° |
| C3 | C4 | O4 | H4 | 26.8° | 60.9° |
| C3 | C4 | C5 | H5 | 66.8° | 70.0° |
| C4 | C3 | O3 | HB | 54.7° | 180.0° |
| C4 | C3 | C2 | H2 | 72.6° | 58.1° |
| O3 | C3 | C2 | H3 | 119.8° | 119.4° |
| O3 | C3 | C2 | O2 | 69.6° | 57.5° |
| O3 | C3 | C2 | C1 | 169.9° | 177.7° |
| O3 | C3 | C4 | HA | 52.2° | 56.5° |
| O3 | C3 | C2 | H2 | 52.5° | 62.3° |
| C3 | C2 | O2 | C1 | 123.6° | 120.3° |
| C3 | C2 | O2 | H2 | 118.9° | 119.9° |
| C3 | C2 | C1 | H2 | 118.8° | 120.0° |
| C3 | C2 | C1 | O1 | 137.7° | 170.6° |
| C3 | C2 | C1 | N1 | 22.9° | 51.1° |
| C2 | C3 | C4 | HA | 176.2° | 176.9° |
| C2 | C3 | O3 | HB | 177.8° | 58.8° |
| C3 | C2 | O2 | HC | 27.0° | 180.0° |
| O2 | C2 | C1 | H2 | 122.1° | 119.8° |
| O2 | C2 | C1 | O1 | 103.1° | 69.2° |
| O2 | C2 | C1 | N1 | 142.1° | 171.3° |
| O2 | C2 | C3 | H3 | 50.2° | 61.8° |
| C2 | C1 | O1 | N1 | 120.1° | 117.9° |
| C2 | C1 | N1 | C5 | 25.6° | 51.0° |
| C2 | C1 | N1 | C7 | 159.7° | 125.6° |
| C1 | C2 | C3 | H3 | 70.2° | 58.3° |
| C1 | C2 | O2 | HC | 96.6° | 59.6° |
| O1 | C1 | N1 | C5 | 141.7° | 170.5° |
| O1 | C1 | N1 | C7 | 43.6° | 6.1° |
| O1 | C1 | C2 | H2 | 19.0° | 50.6° |
| C5 | N1 | C1 | C7 | 174.7° | 176.6° |
| C5 | N1 | C7 | O6 | 20.6° | 10.8° |
| C5 | N1 | C7 | N2 | 157.3° | 169.1° |
| N1 | C5 | C4 | HA | 177.6° | 173.7° |
| N1 | C5 | C6 | H61C | 123.7° | 140.8° |
| N1 | C5 | C6 | H62C | 117.3° | 95.7° |
| C1 | N1 | C7 | O6 | 164.0° | 172.2° |
| C1 | N1 | C7 | N2 | 27.4° | 7.9° |
| C1 | N1 | C5 | H5 | 70.6° | 70.5° |
| N1 | C1 | C2 | H2 | 95.9° | 68.9° |
| O6 | C7 | N1 | N2 | 136.7° | 180.0° |
| O6 | C7 | N2 | C8 | 0.9° | 0.0° |
| C7 | O6 | C6 | H61C | 111.2° | 148.2° |
| C7 | O6 | C6 | H62C | 129.9° | 88.2° |
| N1 | C7 | N2 | C8 | 131.5° | 180.0° |
| C7 | N1 | C5 | H5 | 104.6° | 112.2° |
| C7 | N2 | C8 | C9 | 83.9° | 115.0° |
| C7 | N2 | C8 | H81C | 36.1° | 125.0° |
| C7 | N2 | C8 | H82C | 159.0° | 4.9° |
| N2 | C8 | C9 | H81C | 120.0° | 120.0° |
| N2 | C8 | C9 | H82C | 117.1° | 120.0° |
| N2 | C8 | C9 | C10 | 131.4° | 180.0° |
| N2 | C8 | H81C | H82C | 117.4° | 120.1° |
| N2 | C8 | C9 | H91C | 11.4° | 60.0° |
| N2 | C8 | C9 | H92C | 111.3° | 59.9° |
| C8 | C9 | C10 | H91C | 120.0° | 120.0° |
| C8 | C9 | C10 | H92C | 117.3° | 120.0° |
| C8 | C9 | C10 | C11 | 73.7° | 180.0° |
| C9 | C8 | H81C | H82C | 117.4° | 119.9° |
| C8 | C9 | H91C | H92C | 117.6° | 119.9° |
| C8 | C9 | C10 | H101 | 46.3° | 60.0° |
| C8 | C9 | C10 | H102 | 168.9° | 60.0° |
| C9 | C10 | C11 | H101 | 120.0° | 120.0° |
| C9 | C10 | C11 | H102 | 117.4° | 120.0° |
| C9 | C10 | C11 | C12 | 144.1° | 180.0° |
| C10 | C9 | C8 | H81C | 108.6° | 60.0° |
| C10 | C9 | C8 | H82C | 14.3° | 60.0° |
| C10 | C9 | H91C | H92C | 117.6° | 120.0° |
| C9 | C10 | H101 | H102 | 117.6° | 120.0° |
| C9 | C10 | C11 | H111 | 24.1° | 60.0° |
| C9 | C10 | C11 | H112 | 95.7° | 60.1° |
| C10 | C11 | C12 | H111 | 120.0° | 120.0° |
| C10 | C11 | C12 | H112 | 120.2° | 120.0° |
| C10 | C11 | C12 | C13 | 165.2° | 180.0° |
| C11 | C10 | C9 | H91C | 166.3° | 60.0° |
| C11 | C10 | C9 | H92C | 43.6° | 60.0° |
| C11 | C10 | H101 | H102 | 117.6° | 120.0° |
| C10 | C11 | H111 | H112 | 120.2° | 120.0° |
| C10 | C11 | C12 | H121 | 45.2° | 60.0° |
| C10 | C11 | C12 | H122 | 74.7° | 60.0° |
| C11 | C12 | C13 | H121 | 120.0° | 120.1° |
| C11 | C12 | C13 | H122 | 120.1° | 120.0° |
| C11 | C12 | C13 | C14 | 178.6° | 180.0° |
| C12 | C11 | C10 | H101 | 95.9° | 59.9° |
| C12 | C11 | C10 | H102 | 26.8° | 60.0° |
| C12 | C11 | H111 | H112 | 120.2° | 120.0° |
| C11 | C12 | H121 | H122 | 120.1° | 120.0° |
| C11 | C12 | C13 | H131 | 61.4° | 60.0° |
| C11 | C12 | C13 | H132 | 59.3° | 60.0° |
| C12 | C13 | C14 | H131 | 120.0° | 120.0° |
| C12 | C13 | C14 | H132 | 119.3° | 120.0° |
| C12 | C13 | C14 | C15 | 89.8° | 180.0° |
| C13 | C12 | C11 | H111 | 74.8° | 60.0° |
| C13 | C12 | C11 | H112 | 45.0° | 60.0° |
| C13 | C12 | H121 | H122 | 120.1° | 120.0° |
| C12 | C13 | H131 | H132 | 119.3° | 120.0° |
| C12 | C13 | C14 | H141 | 150.2° | 60.0° |
| C12 | C13 | C14 | H142 | 29.9° | 60.1° |
| C13 | C14 | C15 | H141 | 120.0° | 120.0° |
| C13 | C14 | C15 | H142 | 119.7° | 120.0° |
| C14 | C13 | C12 | H121 | 58.6° | 59.9° |
| C14 | C13 | C12 | H122 | 61.3° | 60.0° |
| C14 | C13 | H131 | H132 | 119.3° | 120.0° |
| C13 | C14 | H141 | H142 | 119.6° | 120.0° |
| C13 | C14 | C15 | H151 | 125.8° | 60.0° |
| C13 | C14 | C15 | H152 | 114.2° | 60.0° |
| C13 | C14 | C15 | H153 | 5.8° | 180.0° |
| C15 | C14 | C13 | H131 | 30.2° | 60.0° |
| C15 | C14 | C13 | H132 | 150.9° | 60.0° |
| C15 | C14 | H141 | H142 | 119.7° | 120.0° |
| C14 | C15 | H151 | H152 | 120.0° | 120.1° |
| C14 | C15 | H151 | H153 | 120.0° | 119.9° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| H4 | O4 | C4 | HA | 145.8° | 59.6° |
| HA | C4 | C5 | H5 | 52.6° | 50.0° |
| HA | C4 | C3 | H3 | 67.4° | 62.9° |
| H5 | C5 | C6 | H61C | 1.2° | 19.9° |
| H5 | C5 | C6 | H62C | 117.7° | 143.4° |
| H3 | C3 | O3 | HB | 60.8° | 60.5° |
| H3 | C3 | C2 | H2 | 172.4° | 178.3° |
| H2 | C2 | O2 | HC | 145.9° | 60.2° |
| H81C | C8 | C9 | H91C | 131.4° | 180.0° |
| H81C | C8 | C9 | H92C | 8.7° | 60.1° |
| H82C | C8 | C9 | H91C | 105.7° | 60.1° |
| H82C | C8 | C9 | H92C | 131.6° | 180.0° |
| H91C | C9 | C10 | H101 | 73.7° | 180.0° |
| H91C | C9 | C10 | H102 | 48.9° | 60.1° |
| H92C | C9 | C10 | H101 | 163.6° | 60.1° |
| H92C | C9 | C10 | H102 | 73.8° | 180.0° |
| H101 | C10 | C11 | H111 | 144.1° | 179.9° |
| H101 | C10 | C11 | H112 | 24.3° | 60.0° |
| H102 | C10 | C11 | H111 | 93.3° | 60.0° |
| H102 | C10 | C11 | H112 | 146.9° | 179.9° |
| H111 | C11 | C12 | H121 | 165.2° | 180.0° |
| H111 | C11 | C12 | H122 | 45.3° | 60.0° |
| H112 | C11 | C12 | H121 | 75.0° | 60.0° |
| H112 | C11 | C12 | H122 | 165.1° | 180.0° |
| H121 | C12 | C13 | H131 | 178.6° | 180.0° |
| H121 | C12 | C13 | H132 | 60.7° | 60.0° |
| H122 | C12 | C13 | H131 | 58.7° | 60.0° |
| H122 | C12 | C13 | H132 | 179.4° | 180.0° |
| H131 | C13 | C14 | H141 | 89.8° | 179.9° |
| H131 | C13 | C14 | H142 | 149.9° | 60.0° |
| H132 | C13 | C14 | H141 | 30.9° | 60.0° |
| H132 | C13 | C14 | H142 | 89.4° | 179.9° |
| H141 | C14 | C15 | H151 | 5.8° | 180.0° |
| H141 | C14 | C15 | H152 | 125.8° | 59.9° |
| H141 | C14 | C15 | H153 | 114.2° | 60.1° |
| H142 | C14 | C15 | H151 | 114.6° | 59.9° |
| H142 | C14 | C15 | H152 | 5.4° | 180.0° |
| H142 | C14 | C15 | H153 | 125.4° | 60.0° |
| H151 | C15 | H152 | H153 | 120.0° | 119.9° |
