1G3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O50 | S48 | doub | 1.42Å | 1.45Å | |
| C47 | C46 | sing | 1.53Å | 1.56Å | |
| C47 | S48 | sing | 1.81Å | 1.81Å | |
| C46 | C36 | sing | 1.53Å | 1.57Å | |
| S48 | C51 | sing | 1.81Å | 1.80Å | |
| S48 | O49 | doub | 1.42Å | 1.45Å | |
| C37 | C36 | sing | 1.53Å | 1.56Å | |
| C37 | C38 | sing | 1.51Å | 1.53Å | |
| C43 | C38 | doub | 1.38Å | 1.41Å | Aromatic |
| C43 | C42 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | N35 | sing | 1.47Å | 1.46Å | |
| C38 | C39 | sing | 1.38Å | 1.41Å | Aromatic |
| C42 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.41Å | Aromatic |
| C41 | C44 | sing | 1.51Å | 1.54Å | |
| C44 | N45 | sing | 1.47Å | 1.48Å | |
| C51 | H1 | sing | 1.09Å | 1.10Å | |
| C51 | H2 | sing | 1.09Å | 1.10Å | |
| C51 | H3 | sing | 1.09Å | 1.10Å | |
| C47 | H4 | sing | 1.09Å | 1.10Å | |
| C47 | H5 | sing | 1.09Å | 1.10Å | |
| C46 | H6 | sing | 1.09Å | 1.10Å | |
| C46 | H7 | sing | 1.09Å | 1.10Å | |
| C36 | H8 | sing | 1.09Å | 1.10Å | |
| C37 | H9 | sing | 1.09Å | 1.10Å | |
| C37 | H10 | sing | 1.09Å | 1.10Å | |
| C43 | H11 | sing | 1.08Å | 1.08Å | |
| C42 | H12 | sing | 1.08Å | 1.08Å | |
| C44 | H13 | sing | 1.09Å | 1.10Å | |
| C44 | H14 | sing | 1.09Å | 1.10Å | |
| N45 | H15 | sing | 1.01Å | 1.00Å | |
| N45 | H16 | sing | 1.01Å | 1.00Å | |
| C40 | H18 | sing | 1.08Å | 1.08Å | |
| C39 | H19 | sing | 1.08Å | 1.08Å | |
| N35 | H20 | sing | 1.01Å | 1.00Å | |
| N35 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O50 | S48 | C47 | 107.7° | 108.6° |
| O50 | S48 | C51 | 108.1° | 108.6° |
| O50 | S48 | O49 | 118.4° | 119.2° |
| C46 | C47 | S48 | 114.8° | 109.5° |
| C47 | C46 | C36 | 111.5° | 109.5° |
| C46 | C47 | H4 | 108.1° | 109.5° |
| C46 | C47 | H5 | 108.1° | 109.4° |
| C47 | C46 | H6 | 109.0° | 109.5° |
| C47 | C46 | H7 | 109.0° | 109.5° |
| C47 | S48 | C51 | 105.9° | 101.9° |
| C47 | S48 | O49 | 108.4° | 108.6° |
| S48 | C47 | H4 | 108.1° | 109.5° |
| S48 | C47 | H5 | 108.1° | 109.5° |
| C46 | C36 | C37 | 107.0° | 109.5° |
| C46 | C36 | N35 | 109.2° | 109.5° |
| C36 | C46 | H6 | 109.0° | 109.5° |
| C36 | C46 | H7 | 109.0° | 109.5° |
| C46 | C36 | H8 | 109.1° | 109.5° |
| C51 | S48 | O49 | 107.7° | 108.6° |
| S48 | C51 | H1 | 109.5° | 109.4° |
| S48 | C51 | H2 | 109.5° | 109.5° |
| S48 | C51 | H3 | 109.5° | 109.5° |
| C36 | C37 | C38 | 121.4° | 109.5° |
| C37 | C36 | N35 | 111.6° | 109.4° |
| C37 | C36 | H8 | 109.3° | 109.5° |
| C36 | C37 | H9 | 106.4° | 109.5° |
| C36 | C37 | H10 | 106.4° | 109.4° |
| C37 | C38 | C43 | 116.1° | 120.0° |
| C37 | C38 | C39 | 124.6° | 120.0° |
| C38 | C37 | H9 | 106.4° | 109.5° |
| C38 | C37 | H10 | 106.4° | 109.5° |
| C38 | C43 | C42 | 120.7° | 120.0° |
| C43 | C38 | C39 | 119.3° | 120.1° |
| C38 | C43 | H11 | 119.6° | 120.1° |
| C43 | C42 | C41 | 120.5° | 120.0° |
| C42 | C43 | H11 | 119.6° | 120.0° |
| C43 | C42 | H12 | 119.8° | 120.0° |
| N35 | C36 | H8 | 110.6° | 109.5° |
| C36 | N35 | H20 | 109.5° | 111.0° |
| C36 | N35 | H21 | 109.5° | 111.0° |
| C38 | C39 | C40 | 119.8° | 120.0° |
| C38 | C39 | H19 | 120.1° | 120.0° |
| C42 | C41 | C40 | 118.9° | 120.0° |
| C42 | C41 | C44 | 116.5° | 120.0° |
| C41 | C42 | H12 | 119.7° | 120.0° |
| C39 | C40 | C41 | 120.9° | 120.0° |
| C39 | C40 | H18 | 119.6° | 120.0° |
| C40 | C39 | H19 | 120.1° | 120.0° |
| C40 | C41 | C44 | 124.6° | 120.0° |
| C41 | C40 | H18 | 119.6° | 120.0° |
| C41 | C44 | N45 | 116.7° | 109.5° |
| C41 | C44 | H13 | 107.6° | 109.5° |
| C41 | C44 | H14 | 107.6° | 109.5° |
| N45 | C44 | H13 | 107.6° | 109.4° |
| N45 | C44 | H14 | 107.7° | 109.5° |
| C44 | N45 | H15 | 109.5° | 111.0° |
| C44 | N45 | H16 | 109.4° | 111.0° |
| H1 | C51 | H2 | 109.4° | 109.5° |
| H1 | C51 | H3 | 109.4° | 109.4° |
| H2 | C51 | H3 | 109.5° | 109.5° |
| H4 | C47 | H5 | 109.5° | 109.5° |
| H6 | C46 | H7 | 109.4° | 109.4° |
| H9 | C37 | H10 | 109.5° | 109.5° |
| H13 | C44 | H14 | 109.5° | 109.5° |
| H15 | N45 | H16 | 109.5° | 111.0° |
| H20 | N35 | H21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O50 | S48 | C47 | C46 | 117.3° | 65.5° |
| O50 | S48 | C47 | C51 | 115.4° | 114.5° |
| O50 | S48 | C47 | O49 | 129.2° | 131.0° |
| O50 | S48 | C51 | O49 | 129.1° | 131.0° |
| O50 | S48 | C51 | H1 | 180.0° | 54.4° |
| O50 | S48 | C51 | H2 | 60.0° | 174.5° |
| O50 | S48 | C51 | H3 | 60.0° | 65.4° |
| O50 | S48 | C47 | H4 | 3.5° | 174.5° |
| O50 | S48 | C47 | H5 | 121.9° | 54.5° |
| C46 | C47 | S48 | H4 | 120.8° | 120.0° |
| C46 | C47 | S48 | H5 | 120.8° | 120.0° |
| C47 | C46 | C36 | H6 | 120.3° | 120.0° |
| C47 | C46 | C36 | H7 | 120.3° | 120.0° |
| C46 | C47 | S48 | C51 | 1.9° | 180.0° |
| C46 | C47 | S48 | O49 | 113.5° | 65.5° |
| C47 | C46 | C36 | C37 | 69.6° | 175.0° |
| C47 | C46 | C36 | N35 | 51.4° | 65.0° |
| C46 | C47 | H4 | H5 | 117.6° | 120.0° |
| C47 | C46 | H6 | H7 | 119.1° | 120.0° |
| C47 | C46 | C36 | H8 | 172.3° | 55.0° |
| S48 | C47 | C46 | C36 | 98.8° | 180.0° |
| C47 | S48 | C51 | O49 | 115.8° | 114.5° |
| C47 | S48 | C51 | H1 | 64.9° | 60.1° |
| C47 | S48 | C51 | H2 | 55.1° | 60.0° |
| C47 | S48 | C51 | H3 | 175.2° | 180.0° |
| S48 | C47 | H4 | H5 | 117.5° | 120.0° |
| S48 | C47 | C46 | H6 | 140.9° | 60.0° |
| S48 | C47 | C46 | H7 | 21.6° | 60.0° |
| C46 | C36 | C37 | N35 | 119.5° | 120.0° |
| C46 | C36 | C37 | H8 | 118.0° | 120.0° |
| C46 | C36 | C37 | C38 | 146.5° | 175.0° |
| C46 | C36 | N35 | H8 | 120.0° | 120.0° |
| C36 | C46 | C47 | H4 | 140.4° | 60.0° |
| C36 | C46 | C47 | H5 | 22.0° | 60.0° |
| C36 | C46 | H6 | H7 | 119.1° | 120.0° |
| C46 | C36 | C37 | H9 | 91.8° | 65.0° |
| C46 | C36 | C37 | H10 | 24.8° | 55.0° |
| C46 | C36 | N35 | H20 | 180.0° | 64.0° |
| C46 | C36 | N35 | H21 | 60.0° | 60.0° |
| S48 | C51 | H1 | H2 | 120.0° | 120.0° |
| S48 | C51 | H1 | H3 | 120.0° | 119.9° |
| S48 | C51 | H2 | H3 | 120.0° | 120.0° |
| C51 | S48 | C47 | H4 | 118.9° | 60.0° |
| C51 | S48 | C47 | H5 | 122.6° | 60.1° |
| O49 | S48 | C51 | H1 | 50.9° | 174.5° |
| O49 | S48 | C51 | H2 | 170.9° | 54.5° |
| O49 | S48 | C51 | H3 | 69.0° | 65.6° |
| O49 | S48 | C47 | H4 | 125.8° | 54.5° |
| O49 | S48 | C47 | H5 | 7.3° | 174.5° |
| C36 | C37 | C38 | H9 | 121.7° | 120.0° |
| C36 | C37 | C38 | H10 | 121.7° | 120.0° |
| C36 | C37 | C38 | C43 | 176.0° | 89.7° |
| C37 | C36 | N35 | H8 | 121.8° | 120.0° |
| C36 | C37 | C38 | C39 | 4.0° | 90.0° |
| C37 | C36 | C46 | H6 | 50.7° | 65.0° |
| C37 | C36 | C46 | H7 | 170.1° | 55.0° |
| C36 | C37 | H9 | H10 | 114.6° | 120.0° |
| C37 | C36 | N35 | H20 | 61.8° | 176.1° |
| C37 | C36 | N35 | H21 | 178.1° | 60.0° |
| C37 | C38 | C43 | C39 | 179.9° | 179.7° |
| C37 | C38 | C43 | C42 | 179.9° | 180.0° |
| C38 | C37 | C36 | N35 | 94.0° | 65.1° |
| C37 | C38 | C39 | C40 | 179.9° | 179.8° |
| C38 | C37 | C36 | H8 | 28.5° | 55.0° |
| C38 | C37 | H9 | H10 | 114.7° | 120.0° |
| C37 | C38 | C43 | H11 | 0.1° | 0.1° |
| C37 | C38 | C39 | H19 | 0.1° | 0.0° |
| C38 | C43 | C42 | H11 | 180.0° | 179.9° |
| C38 | C43 | C42 | C41 | 0.0° | 0.0° |
| C43 | C38 | C39 | C40 | 0.0° | 0.5° |
| C43 | C38 | C37 | H9 | 54.3° | 150.3° |
| C43 | C38 | C37 | H10 | 62.4° | 30.3° |
| C38 | C43 | C42 | H12 | 180.0° | 179.9° |
| C43 | C38 | C39 | H19 | 180.0° | 179.7° |
| C42 | C43 | C38 | C39 | 0.0° | 0.3° |
| C43 | C42 | C41 | H12 | 180.0° | 179.9° |
| C43 | C42 | C41 | C40 | 0.0° | 0.0° |
| C43 | C42 | C41 | C44 | 180.0° | 180.0° |
| N35 | C36 | C46 | H6 | 171.7° | 55.0° |
| N35 | C36 | C46 | H7 | 68.9° | 174.9° |
| N35 | C36 | C37 | H9 | 27.6° | 55.0° |
| N35 | C36 | C37 | H10 | 144.3° | 175.0° |
| C36 | N35 | H20 | H21 | 120.0° | 123.9° |
| C38 | C39 | C40 | H19 | 180.0° | 179.8° |
| C38 | C39 | C40 | C41 | 0.0° | 0.4° |
| C39 | C38 | C37 | H9 | 125.6° | 30.0° |
| C39 | C38 | C37 | H10 | 117.7° | 150.0° |
| C39 | C38 | C43 | H11 | 180.0° | 179.8° |
| C38 | C39 | C40 | H18 | 179.9° | 179.8° |
| C42 | C41 | C40 | C39 | 0.1° | 0.2° |
| C42 | C41 | C40 | C44 | 180.0° | 180.0° |
| C42 | C41 | C44 | N45 | 150.5° | 90.0° |
| C41 | C42 | C43 | H11 | 180.0° | 180.0° |
| C42 | C41 | C44 | H13 | 29.5° | 150.0° |
| C42 | C41 | C44 | H14 | 88.4° | 30.0° |
| C42 | C41 | C40 | H18 | 179.9° | 179.9° |
| C39 | C40 | C41 | H18 | 180.0° | 179.8° |
| C39 | C40 | C41 | C44 | 180.0° | 179.8° |
| C40 | C41 | C44 | N45 | 29.5° | 90.0° |
| C40 | C41 | C42 | H12 | 180.0° | 180.0° |
| C40 | C41 | C44 | H13 | 150.6° | 30.0° |
| C40 | C41 | C44 | H14 | 91.5° | 150.0° |
| C41 | C40 | C39 | H19 | 179.9° | 179.8° |
| C41 | C44 | N45 | H13 | 121.0° | 120.0° |
| C41 | C44 | N45 | H14 | 121.1° | 120.0° |
| C44 | C41 | C42 | H12 | 0.0° | 0.1° |
| C41 | C44 | H13 | H14 | 116.7° | 120.0° |
| C41 | C44 | N45 | H15 | 180.0° | 56.0° |
| C41 | C44 | N45 | H16 | 60.0° | 179.9° |
| C44 | C41 | C40 | H18 | 0.0° | 0.0° |
| N45 | C44 | H13 | H14 | 116.7° | 120.0° |
| C44 | N45 | H15 | H16 | 120.0° | 123.9° |
| H1 | C51 | H2 | H3 | 119.9° | 120.0° |
| H4 | C47 | C46 | H6 | 20.1° | 180.0° |
| H4 | C47 | C46 | H7 | 99.2° | 60.0° |
| H5 | C47 | C46 | H6 | 98.3° | 60.0° |
| H5 | C47 | C46 | H7 | 142.3° | 179.9° |
| H6 | C46 | C36 | H8 | 67.4° | 175.0° |
| H7 | C46 | C36 | H8 | 52.0° | 65.0° |
| H8 | C36 | C37 | H9 | 150.2° | 175.0° |
| H8 | C36 | C37 | H10 | 93.2° | 65.0° |
| H8 | C36 | N35 | H20 | 60.0° | 56.1° |
| H8 | C36 | N35 | H21 | 60.0° | 180.0° |
| H11 | C43 | C42 | H12 | 0.0° | 0.0° |
| H13 | C44 | N45 | H15 | 58.9° | 63.9° |
| H13 | C44 | N45 | H16 | 179.0° | 60.0° |
| H14 | C44 | N45 | H15 | 59.0° | 176.1° |
| H14 | C44 | N45 | H16 | 61.1° | 60.0° |
| H18 | C40 | C39 | H19 | 0.1° | 0.0° |
