LGS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.54Å | 1.53Å | |
| C6 | O6 | sing | 1.44Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.54Å | 1.55Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C5 | N1 | sing | 1.48Å | 1.47Å | |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| O6 | C7 | sing | 1.35Å | 1.38Å | |
| N1 | C7 | sing | 1.36Å | 1.38Å | |
| C7 | N2 | doub | 1.30Å | 1.34Å | |
| N2 | C8 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C1 | H154 | sing | 1.09Å | 1.10Å | |
| O1 | H155 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C5 | 110.0° | 109.6° |
| O4 | C4 | C3 | 109.9° | 109.6° |
| C4 | O4 | H4 | 109.5° | 114.0° |
| O4 | C4 | HA | 107.8° | 109.6° |
| C4 | C5 | C6 | 116.9° | 110.6° |
| C5 | C4 | C3 | 106.0° | 108.6° |
| C4 | C5 | N1 | 107.8° | 106.9° |
| C5 | C4 | HA | 111.5° | 109.6° |
| C4 | C5 | H5 | 104.1° | 111.8° |
| C5 | C6 | O6 | 104.5° | 102.4° |
| C6 | C5 | N1 | 104.4° | 102.5° |
| C6 | C5 | H5 | 107.5° | 111.9° |
| C5 | C6 | H61C | 111.1° | 110.8° |
| C5 | C6 | H62C | 112.2° | 110.8° |
| C6 | O6 | C7 | 108.1° | 107.2° |
| O6 | C6 | H61C | 111.2° | 110.8° |
| O6 | C6 | H62C | 112.3° | 110.8° |
| C4 | C3 | O3 | 110.0° | 109.3° |
| C4 | C3 | C2 | 111.1° | 110.6° |
| C3 | C4 | HA | 111.6° | 109.7° |
| C4 | C3 | H3 | 107.1° | 109.2° |
| O3 | C3 | C2 | 106.6° | 109.2° |
| O3 | C3 | H3 | 111.6° | 109.3° |
| C3 | O3 | HB | 109.5° | 114.0° |
| C3 | C2 | O2 | 112.3° | 109.4° |
| C3 | C2 | C1 | 112.9° | 109.8° |
| C2 | C3 | H3 | 110.4° | 109.2° |
| C3 | C2 | H2 | 104.6° | 109.4° |
| O2 | C2 | C1 | 108.1° | 109.4° |
| O2 | C2 | H2 | 109.8° | 109.4° |
| C2 | O2 | HC | 109.5° | 114.0° |
| C2 | C1 | O1 | 109.7° | 109.9° |
| C2 | C1 | N1 | 117.2° | 107.3° |
| C1 | C2 | H2 | 109.1° | 109.4° |
| C2 | C1 | H154 | 102.4° | 109.9° |
| O1 | C1 | N1 | 104.1° | 109.9° |
| O1 | C1 | H154 | 115.8° | 109.8° |
| C1 | O1 | H155 | 109.5° | 114.1° |
| C5 | N1 | C1 | 121.5° | 122.9° |
| C5 | N1 | C7 | 107.5° | 107.9° |
| N1 | C5 | H5 | 116.7° | 112.6° |
| C1 | N1 | C7 | 131.0° | 129.2° |
| N1 | C1 | H154 | 108.2° | 110.0° |
| O6 | C7 | N1 | 112.6° | 111.2° |
| O6 | C7 | N2 | 121.7° | 124.4° |
| N1 | C7 | N2 | 125.7° | 124.4° |
| C7 | N2 | C8 | 128.3° | 120.0° |
| N2 | C8 | C9 | 111.1° | 109.5° |
| N2 | C8 | H81C | 108.9° | 109.5° |
| N2 | C8 | H82C | 108.6° | 109.4° |
| C8 | C9 | C10 | 111.8° | 109.5° |
| C9 | C8 | H81C | 108.9° | 109.5° |
| C9 | C8 | H82C | 108.6° | 109.5° |
| C8 | C9 | H91C | 108.7° | 109.5° |
| C8 | C9 | H92C | 108.2° | 109.4° |
| C9 | C10 | C11 | 113.0° | 109.5° |
| C10 | C9 | H91C | 108.7° | 109.5° |
| C10 | C9 | H92C | 108.1° | 109.5° |
| C9 | C10 | H101 | 108.4° | 109.5° |
| C9 | C10 | H102 | 107.5° | 109.5° |
| C10 | C11 | C12 | 106.6° | 109.5° |
| C11 | C10 | H101 | 108.3° | 109.4° |
| C11 | C10 | H102 | 107.5° | 109.4° |
| C10 | C11 | H111 | 110.4° | 109.5° |
| C10 | C11 | H112 | 111.1° | 109.5° |
| C11 | C12 | C13 | 113.1° | 109.5° |
| C12 | C11 | H111 | 110.5° | 109.5° |
| C12 | C11 | H112 | 111.1° | 109.4° |
| C11 | C12 | H121 | 108.3° | 109.5° |
| C11 | C12 | H122 | 107.4° | 109.4° |
| C12 | C13 | C14 | 110.5° | 109.5° |
| C13 | C12 | H121 | 108.3° | 109.5° |
| C13 | C12 | H122 | 107.5° | 109.5° |
| C12 | C13 | H131 | 109.1° | 109.5° |
| C12 | C13 | H132 | 108.9° | 109.4° |
| C13 | C14 | C15 | 110.8° | 109.5° |
| C14 | C13 | H131 | 109.1° | 109.5° |
| C14 | C13 | H132 | 108.9° | 109.5° |
| C13 | C14 | H141 | 109.0° | 109.5° |
| C13 | C14 | H142 | 108.7° | 109.5° |
| C15 | C14 | H141 | 109.0° | 109.4° |
| C15 | C14 | H142 | 108.8° | 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 | 105.7° | 110.9° |
| H81C | C8 | H82C | 110.8° | 109.5° |
| H91C | C9 | H92C | 111.3° | 109.4° |
| H101 | C10 | H102 | 112.2° | 109.5° |
| H111 | C11 | H112 | 107.3° | 109.5° |
| H121 | C12 | H122 | 112.4° | 109.5° |
| H131 | C13 | H132 | 110.3° | 109.4° |
| H141 | C14 | H142 | 110.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.4° |
| 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) |
| O4 | C4 | C5 | C3 | 118.7° | 119.7° |
| O4 | C4 | C5 | HA | 119.6° | 120.4° |
| O4 | C4 | C5 | C6 | 58.7° | 75.7° |
| O4 | C4 | C3 | HA | 119.5° | 120.5° |
| O4 | C4 | C3 | O3 | 54.6° | 56.7° |
| O4 | C4 | C3 | C2 | 172.5° | 177.0° |
| O4 | C4 | C5 | N1 | 175.8° | 173.5° |
| O4 | C4 | C5 | H5 | 59.7° | 49.8° |
| O4 | C4 | C3 | H3 | 66.8° | 62.8° |
| C4 | C5 | C6 | N1 | 118.9° | 113.7° |
| C4 | C5 | C6 | H5 | 116.5° | 125.4° |
| C4 | C5 | C6 | O6 | 135.9° | 136.3° |
| C5 | C4 | C3 | HA | 121.6° | 119.8° |
| C5 | C4 | C3 | O3 | 173.4° | 176.4° |
| C5 | C4 | C3 | C2 | 68.7° | 63.3° |
| C4 | C5 | N1 | H5 | 116.6° | 123.2° |
| C4 | C5 | N1 | C1 | 43.5° | 52.7° |
| C4 | C5 | N1 | C7 | 137.4° | 124.5° |
| C5 | C4 | O4 | H4 | 123.3° | 180.0° |
| C5 | C4 | C3 | H3 | 52.0° | 56.9° |
| C4 | C5 | C6 | H61C | 104.1° | 105.6° |
| C4 | C5 | C6 | H62C | 14.0° | 18.0° |
| C5 | C6 | O6 | H61C | 120.0° | 118.2° |
| C5 | C6 | O6 | H62C | 121.9° | 118.2° |
| C6 | C5 | C4 | C3 | 177.4° | 164.6° |
| C6 | C5 | N1 | H5 | 118.4° | 120.4° |
| C6 | C5 | N1 | C1 | 168.5° | 169.1° |
| C5 | C6 | O6 | C7 | 15.8° | 30.0° |
| C6 | C5 | N1 | C7 | 12.4° | 8.2° |
| C6 | C5 | C4 | HA | 60.9° | 44.7° |
| C5 | C6 | H61C | H62C | 122.0° | 123.5° |
| O6 | C6 | C5 | N1 | 17.0° | 22.6° |
| C6 | O6 | C7 | N1 | 8.6° | 26.8° |
| C6 | O6 | C7 | N2 | 174.0° | 153.3° |
| O6 | C6 | C5 | H5 | 107.6° | 98.3° |
| O6 | C6 | H61C | H62C | 122.0° | 123.5° |
| C4 | C3 | O3 | C2 | 120.6° | 121.1° |
| C4 | C3 | O3 | H3 | 118.7° | 119.5° |
| C4 | C3 | C2 | H3 | 118.7° | 120.2° |
| C4 | C3 | C2 | O2 | 166.9° | 177.9° |
| C4 | C3 | C2 | C1 | 44.4° | 62.0° |
| C3 | C4 | C5 | N1 | 65.5° | 53.8° |
| C3 | C4 | O4 | H4 | 6.9° | 60.9° |
| C3 | C4 | C5 | H5 | 59.1° | 69.9° |
| C4 | C3 | O3 | HB | 85.0° | 180.0° |
| C4 | C3 | C2 | H2 | 74.1° | 58.0° |
| O3 | C3 | C2 | H3 | 121.4° | 119.5° |
| O3 | C3 | C2 | O2 | 73.2° | 57.6° |
| O3 | C3 | C2 | C1 | 164.3° | 177.7° |
| O3 | C3 | C4 | HA | 64.9° | 63.8° |
| O3 | C3 | C2 | H2 | 45.8° | 62.3° |
| C3 | C2 | O2 | C1 | 125.2° | 120.3° |
| C3 | C2 | O2 | H2 | 115.9° | 119.9° |
| C3 | C2 | C1 | H2 | 115.8° | 120.1° |
| C3 | C2 | C1 | O1 | 137.6° | 170.6° |
| C3 | C2 | C1 | N1 | 19.3° | 51.2° |
| C2 | C3 | C4 | HA | 52.9° | 56.5° |
| C2 | C3 | O3 | HB | 35.7° | 58.9° |
| C3 | C2 | O2 | HC | 132.0° | 180.0° |
| C3 | C2 | C1 | H154 | 98.8° | 68.3° |
| O2 | C2 | C1 | H2 | 119.4° | 119.8° |
| O2 | C2 | C1 | O1 | 97.6° | 69.3° |
| O2 | C2 | C1 | N1 | 144.1° | 171.3° |
| O2 | C2 | C3 | H3 | 48.1° | 61.9° |
| O2 | C2 | C1 | H154 | 25.9° | 51.8° |
| C2 | C1 | O1 | N1 | 126.1° | 117.8° |
| C2 | C1 | O1 | H154 | 115.3° | 121.1° |
| C2 | C1 | N1 | C5 | 20.3° | 51.1° |
| C2 | C1 | N1 | H154 | 115.0° | 119.5° |
| C2 | C1 | N1 | C7 | 160.7° | 125.6° |
| C1 | C2 | C3 | H3 | 74.3° | 58.2° |
| C1 | C2 | O2 | HC | 6.8° | 59.7° |
| C2 | C1 | O1 | H155 | 174.6° | 60.0° |
| O1 | C1 | N1 | C5 | 141.6° | 170.5° |
| O1 | C1 | N1 | H154 | 123.7° | 121.0° |
| O1 | C1 | N1 | C7 | 39.5° | 6.2° |
| O1 | C1 | C2 | H2 | 21.7° | 50.6° |
| C5 | N1 | C1 | C7 | 178.9° | 176.7° |
| C5 | N1 | C7 | O6 | 2.9° | 10.9° |
| C5 | N1 | C7 | N2 | 174.3° | 169.2° |
| N1 | C5 | C4 | HA | 56.2° | 66.1° |
| N1 | C5 | C6 | H61C | 137.0° | 140.7° |
| N1 | C5 | C6 | H62C | 104.9° | 95.7° |
| C5 | N1 | C1 | H154 | 94.7° | 68.5° |
| C1 | N1 | C7 | O6 | 178.1° | 172.1° |
| C1 | N1 | C7 | N2 | 4.7° | 7.8° |
| C1 | N1 | C5 | H5 | 73.1° | 70.5° |
| N1 | C1 | C2 | H2 | 96.5° | 68.9° |
| N1 | C1 | O1 | H155 | 48.5° | 177.8° |
| O6 | C7 | N1 | N2 | 177.2° | 179.9° |
| O6 | C7 | N2 | C8 | 7.7° | 0.1° |
| C7 | O6 | C6 | H61C | 135.8° | 148.3° |
| C7 | O6 | C6 | H62C | 106.1° | 88.2° |
| N1 | C7 | N2 | C8 | 169.2° | 179.9° |
| C7 | N1 | C5 | H5 | 106.0° | 112.2° |
| C7 | N1 | C1 | H154 | 84.2° | 114.9° |
| C7 | N2 | C8 | C9 | 107.9° | 114.9° |
| C7 | N2 | C8 | H81C | 132.1° | 125.0° |
| C7 | N2 | C8 | H82C | 11.4° | 5.1° |
| N2 | C8 | C9 | H81C | 120.0° | 120.0° |
| N2 | C8 | C9 | H82C | 119.3° | 120.0° |
| N2 | C8 | C9 | C10 | 172.1° | 180.0° |
| N2 | C8 | H81C | H82C | 119.3° | 119.9° |
| N2 | C8 | C9 | H91C | 67.9° | 59.9° |
| N2 | C8 | C9 | H92C | 53.1° | 60.0° |
| C8 | C9 | C10 | H91C | 120.0° | 120.0° |
| C8 | C9 | C10 | H92C | 119.0° | 120.0° |
| C8 | C9 | C10 | C11 | 178.2° | 180.0° |
| C9 | C8 | H81C | H82C | 119.3° | 120.0° |
| C8 | C9 | H91C | H92C | 119.1° | 119.9° |
| C8 | C9 | C10 | H101 | 58.2° | 60.0° |
| C8 | C9 | C10 | H102 | 63.3° | 60.0° |
| C9 | C10 | C11 | H101 | 120.0° | 120.1° |
| C9 | C10 | C11 | H102 | 118.5° | 120.0° |
| C9 | C10 | C11 | C12 | 179.3° | 180.0° |
| C10 | C9 | C8 | H81C | 52.1° | 60.0° |
| C10 | C9 | C8 | H82C | 68.6° | 60.0° |
| C10 | C9 | H91C | H92C | 119.0° | 120.0° |
| C9 | C10 | H101 | H102 | 118.6° | 120.1° |
| C9 | C10 | C11 | H111 | 59.3° | 60.0° |
| C9 | C10 | C11 | H112 | 59.6° | 60.0° |
| C10 | C11 | C12 | H111 | 120.0° | 120.0° |
| C10 | C11 | C12 | H112 | 121.1° | 120.0° |
| C10 | C11 | C12 | C13 | 170.7° | 180.0° |
| C11 | C10 | C9 | H91C | 61.8° | 60.0° |
| C11 | C10 | C9 | H92C | 59.2° | 60.0° |
| C11 | C10 | H101 | H102 | 118.6° | 119.9° |
| C10 | C11 | H111 | H112 | 121.2° | 120.0° |
| C10 | C11 | C12 | H121 | 69.3° | 59.9° |
| C10 | C11 | C12 | H122 | 52.3° | 60.0° |
| C11 | C12 | C13 | H121 | 120.0° | 120.0° |
| C11 | C12 | C13 | H122 | 118.4° | 120.0° |
| C11 | C12 | C13 | C14 | 68.9° | 180.0° |
| C12 | C11 | C10 | H101 | 60.7° | 59.9° |
| C12 | C11 | C10 | H102 | 60.8° | 60.0° |
| C12 | C11 | H111 | H112 | 121.2° | 120.0° |
| C11 | C12 | H121 | H122 | 118.5° | 119.9° |
| C11 | C12 | C13 | H131 | 171.1° | 59.9° |
| C11 | C12 | C13 | H132 | 50.7° | 60.0° |
| C12 | C13 | C14 | H131 | 120.0° | 120.0° |
| C12 | C13 | C14 | H132 | 119.6° | 120.0° |
| C12 | C13 | C14 | C15 | 167.4° | 180.0° |
| C13 | C12 | C11 | H111 | 50.7° | 60.0° |
| C13 | C12 | C11 | H112 | 68.2° | 60.0° |
| C13 | C12 | H121 | H122 | 118.5° | 120.0° |
| C12 | C13 | H131 | H132 | 119.6° | 119.9° |
| C12 | C13 | C14 | H141 | 72.7° | 60.0° |
| C12 | C13 | C14 | H142 | 47.9° | 60.0° |
| C13 | C14 | C15 | H141 | 120.0° | 120.0° |
| C13 | C14 | C15 | H142 | 119.4° | 120.1° |
| C14 | C13 | C12 | H121 | 51.1° | 60.0° |
| C14 | C13 | C12 | H122 | 172.7° | 60.0° |
| C14 | C13 | H131 | H132 | 119.6° | 120.1° |
| C13 | C14 | H141 | H142 | 119.5° | 120.1° |
| C13 | C14 | C15 | H151 | 43.0° | 60.0° |
| C13 | C14 | C15 | H152 | 76.9° | 59.9° |
| C13 | C14 | C15 | H153 | 163.0° | 180.0° |
| C15 | C14 | C13 | H131 | 47.4° | 60.0° |
| C15 | C14 | C13 | H132 | 73.1° | 60.0° |
| C15 | C14 | H141 | H142 | 119.5° | 120.0° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H153 | 120.0° | 120.1° |
| H4 | O4 | C4 | HA | 114.9° | 59.7° |
| HA | C4 | C5 | H5 | 179.2° | 170.2° |
| HA | C4 | C3 | H3 | 173.6° | 176.7° |
| H5 | C5 | C6 | H61C | 12.5° | 19.9° |
| H5 | C5 | C6 | H62C | 130.6° | 143.5° |
| H3 | C3 | O3 | HB | 156.3° | 60.6° |
| H3 | C3 | C2 | H2 | 167.2° | 178.3° |
| H2 | C2 | O2 | HC | 112.0° | 60.1° |
| H2 | C2 | C1 | H154 | 145.3° | 171.6° |
| H81C | C8 | C9 | H91C | 172.1° | 180.0° |
| H81C | C8 | C9 | H92C | 66.9° | 60.0° |
| H82C | C8 | C9 | H91C | 51.4° | 60.0° |
| H82C | C8 | C9 | H92C | 172.4° | 180.0° |
| H91C | C9 | C10 | H101 | 178.2° | 180.0° |
| H91C | C9 | C10 | H102 | 56.7° | 60.0° |
| H92C | C9 | C10 | H101 | 60.8° | 60.0° |
| H92C | C9 | C10 | H102 | 177.7° | 180.0° |
| H101 | C10 | C11 | H111 | 179.3° | 180.0° |
| H101 | C10 | C11 | H112 | 60.4° | 60.0° |
| H102 | C10 | C11 | H111 | 59.2° | 60.0° |
| H102 | C10 | C11 | H112 | 178.1° | 180.0° |
| H111 | C11 | C12 | H121 | 170.7° | 180.0° |
| H111 | C11 | C12 | H122 | 67.7° | 60.0° |
| H112 | C11 | C12 | H121 | 51.8° | 60.0° |
| H112 | C11 | C12 | H122 | 173.4° | 180.0° |
| H121 | C12 | C13 | H131 | 68.9° | 180.0° |
| H121 | C12 | C13 | H132 | 170.6° | 60.0° |
| H122 | C12 | C13 | H131 | 52.7° | 60.0° |
| H122 | C12 | C13 | H132 | 67.8° | 180.0° |
| H131 | C13 | C14 | H141 | 167.3° | 180.0° |
| H131 | C13 | C14 | H142 | 72.1° | 60.0° |
| H132 | C13 | C14 | H141 | 46.9° | 59.9° |
| H132 | C13 | C14 | H142 | 167.5° | 180.0° |
| H141 | C14 | C15 | H151 | 163.0° | 180.0° |
| H141 | C14 | C15 | H152 | 43.1° | 60.1° |
| H141 | C14 | C15 | H153 | 77.0° | 60.0° |
| H142 | C14 | C15 | H151 | 76.4° | 60.0° |
| H142 | C14 | C15 | H152 | 163.6° | 180.0° |
| H142 | C14 | C15 | H153 | 43.6° | 60.0° |
| H151 | C15 | H152 | H153 | 120.0° | 119.9° |
| H154 | C1 | O1 | H155 | 70.1° | 61.1° |
