GEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | S7 | sing | 1.81Å | 1.81Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.55Å | |
| C8 | HC8 | sing | 1.09Å | 1.12Å | |
| S7 | C6 | sing | 1.81Å | 1.80Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | HC61 | sing | 1.09Å | 1.11Å | |
| C6 | HC62 | sing | 1.09Å | 1.12Å | |
| C5 | N3 | sing | 1.46Å | 1.46Å | |
| C5 | HC51 | sing | 1.09Å | 1.11Å | |
| C5 | HC52 | sing | 1.09Å | 1.11Å | |
| N3 | C1 | sing | 1.37Å | 1.33Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C1 | N4 | sing | 1.37Å | 1.32Å | |
| C1 | N2 | doub | 1.30Å | 1.32Å | |
| N4 | HN41 | sing | 0.97Å | 1.10Å | |
| N4 | HN42 | sing | 0.97Å | 1.10Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| C9 | O14 | sing | 1.34Å | 1.24Å | |
| C9 | O15 | doub | 1.21Å | 1.24Å | |
| O14 | HO41 | sing | 0.97Å | 0.95Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | O12 | doub | 1.21Å | 1.23Å | |
| C11 | O13 | sing | 1.34Å | 1.25Å | |
| O13 | HO31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S7 | C8 | C9 | 110.4° | 109.5° |
| S7 | C8 | C10 | 114.0° | 109.5° |
| S7 | C8 | HC8 | 107.3° | 109.5° |
| C8 | S7 | C6 | 101.2° | 100.0° |
| C9 | C8 | C10 | 110.1° | 109.5° |
| C9 | C8 | HC8 | 107.3° | 109.5° |
| C8 | C9 | O14 | 120.6° | 120.0° |
| C8 | C9 | O15 | 117.2° | 120.0° |
| C10 | C8 | HC8 | 107.3° | 109.4° |
| C8 | C10 | C11 | 113.1° | 109.5° |
| C8 | C10 | H101 | 110.9° | 109.4° |
| C8 | C10 | H102 | 110.9° | 109.6° |
| S7 | C6 | C5 | 110.6° | 109.5° |
| S7 | C6 | HC61 | 111.8° | 109.5° |
| S7 | C6 | HC62 | 111.8° | 109.5° |
| C5 | C6 | HC61 | 111.8° | 109.4° |
| C5 | C6 | HC62 | 111.8° | 109.4° |
| C6 | C5 | N3 | 112.2° | 109.6° |
| C6 | C5 | HC51 | 111.2° | 109.5° |
| C6 | C5 | HC52 | 111.2° | 109.4° |
| HC61 | C6 | HC62 | 98.6° | 109.5° |
| N3 | C5 | HC51 | 111.2° | 109.4° |
| N3 | C5 | HC52 | 111.2° | 109.4° |
| C5 | N3 | C1 | 124.4° | 120.0° |
| C5 | N3 | HN3 | 117.8° | 119.9° |
| HC51 | C5 | HC52 | 99.1° | 109.5° |
| C1 | N3 | HN3 | 117.8° | 120.0° |
| N3 | C1 | N4 | 120.7° | 120.0° |
| N3 | C1 | N2 | 119.7° | 120.0° |
| N4 | C1 | N2 | 119.6° | 119.9° |
| C1 | N4 | HN41 | 120.7° | 120.1° |
| C1 | N4 | HN42 | 119.6° | 120.0° |
| C1 | N2 | HN21 | 97.4° | 120.0° |
| HN41 | N4 | HN42 | 119.7° | 120.0° |
| O14 | C9 | O15 | 122.1° | 120.0° |
| C9 | O14 | HO41 | 120.7° | 120.1° |
| C11 | C10 | H101 | 110.9° | 109.4° |
| C11 | C10 | H102 | 110.9° | 109.5° |
| C10 | C11 | O12 | 116.6° | 120.0° |
| C10 | C11 | O13 | 121.2° | 120.0° |
| H101 | C10 | H102 | 99.4° | 109.5° |
| O12 | C11 | O13 | 121.9° | 120.0° |
| C11 | O13 | HO31 | 121.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S7 | C8 | C9 | C10 | 126.8° | 120.1° |
| S7 | C8 | C9 | HC8 | 116.7° | 120.0° |
| S7 | C8 | C10 | HC8 | 118.7° | 120.0° |
| C8 | S7 | C6 | C5 | 102.2° | 180.0° |
| C8 | S7 | C6 | HC61 | 23.0° | 60.0° |
| C8 | S7 | C6 | HC62 | 132.5° | 60.0° |
| S7 | C8 | C9 | O14 | 29.0° | 60.1° |
| S7 | C8 | C9 | O15 | 149.2° | 120.0° |
| S7 | C8 | C10 | C11 | 74.6° | 60.0° |
| S7 | C8 | C10 | H101 | 50.7° | 60.0° |
| S7 | C8 | C10 | H102 | 160.1° | 180.0° |
| C9 | C8 | C10 | HC8 | 116.5° | 119.9° |
| C9 | C8 | S7 | C6 | 169.7° | 60.0° |
| C8 | C9 | O14 | O15 | 178.2° | 179.9° |
| C8 | C9 | O14 | HO41 | 180.0° | 180.0° |
| C9 | C8 | C10 | C11 | 50.1° | 180.0° |
| C9 | C8 | C10 | H101 | 175.4° | 60.1° |
| C9 | C8 | C10 | H102 | 75.2° | 59.9° |
| C10 | C8 | S7 | C6 | 65.7° | 180.0° |
| C10 | C8 | C9 | O14 | 155.8° | 60.0° |
| C10 | C8 | C9 | O15 | 22.4° | 119.9° |
| C8 | C10 | C11 | H101 | 125.3° | 119.9° |
| C8 | C10 | C11 | H102 | 125.3° | 120.1° |
| C8 | C10 | H101 | H102 | 116.7° | 120.1° |
| C8 | C10 | C11 | O12 | 135.4° | 0.1° |
| C8 | C10 | C11 | O13 | 51.5° | 180.0° |
| HC8 | C8 | S7 | C6 | 53.0° | 60.0° |
| HC8 | C8 | C9 | O14 | 87.6° | 179.9° |
| HC8 | C8 | C9 | O15 | 94.1° | 0.0° |
| HC8 | C8 | C10 | C11 | 166.7° | 60.1° |
| HC8 | C8 | C10 | H101 | 68.0° | 180.0° |
| HC8 | C8 | C10 | H102 | 41.4° | 60.0° |
| S7 | C6 | C5 | HC61 | 125.3° | 120.0° |
| S7 | C6 | C5 | HC62 | 125.3° | 120.0° |
| S7 | C6 | HC61 | HC62 | 117.7° | 120.0° |
| S7 | C6 | C5 | N3 | 92.1° | 180.0° |
| S7 | C6 | C5 | HC51 | 142.6° | 60.0° |
| S7 | C6 | C5 | HC52 | 33.2° | 60.0° |
| C5 | C6 | HC61 | HC62 | 117.7° | 119.9° |
| C6 | C5 | N3 | HC51 | 125.3° | 120.0° |
| C6 | C5 | N3 | HC52 | 125.3° | 120.0° |
| C6 | C5 | HC51 | HC52 | 117.0° | 120.0° |
| C6 | C5 | N3 | C1 | 158.8° | 179.9° |
| C6 | C5 | N3 | HN3 | 21.2° | 0.0° |
| HC61 | C6 | C5 | N3 | 33.2° | 59.9° |
| HC61 | C6 | C5 | HC51 | 92.1° | 180.0° |
| HC61 | C6 | C5 | HC52 | 158.5° | 60.1° |
| HC62 | C6 | C5 | N3 | 142.7° | 60.0° |
| HC62 | C6 | C5 | HC51 | 17.4° | 60.0° |
| HC62 | C6 | C5 | HC52 | 92.1° | 180.0° |
| N3 | C5 | HC51 | HC52 | 117.1° | 119.9° |
| C5 | N3 | C1 | HN3 | 180.0° | 179.9° |
| C5 | N3 | C1 | N4 | 0.6° | 179.9° |
| C5 | N3 | C1 | N2 | 178.0° | 0.1° |
| HC51 | C5 | N3 | C1 | 75.9° | 60.0° |
| HC51 | C5 | N3 | HN3 | 104.1° | 120.1° |
| HC52 | C5 | N3 | C1 | 33.5° | 59.9° |
| HC52 | C5 | N3 | HN3 | 146.5° | 120.0° |
| N3 | C1 | N4 | N2 | 178.6° | 179.9° |
| N3 | C1 | N4 | HN41 | 180.0° | 180.0° |
| N3 | C1 | N4 | HN42 | 1.3° | 0.2° |
| N3 | C1 | N2 | HN21 | 132.2° | 0.1° |
| HN3 | N3 | C1 | N4 | 179.4° | 0.1° |
| HN3 | N3 | C1 | N2 | 2.0° | 180.0° |
| C1 | N4 | HN41 | HN42 | 178.6° | 179.8° |
| N4 | C1 | N2 | HN21 | 49.2° | 180.0° |
| N2 | C1 | N4 | HN41 | 1.4° | 0.1° |
| N2 | C1 | N4 | HN42 | 180.0° | 179.7° |
| O15 | C9 | O14 | HO41 | 1.9° | 0.1° |
| C11 | C10 | H101 | H102 | 116.8° | 120.0° |
| C10 | C11 | O12 | O13 | 173.1° | 180.0° |
| C10 | C11 | O13 | HO31 | 180.0° | 180.0° |
| H101 | C10 | C11 | O12 | 10.1° | 120.0° |
| H101 | C10 | C11 | O13 | 176.7° | 60.1° |
| H102 | C10 | C11 | O12 | 99.4° | 120.0° |
| H102 | C10 | C11 | O13 | 73.8° | 59.9° |
| O12 | C11 | O13 | HO31 | 7.2° | 0.1° |
