41D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | S13 | doub | 1.45Å | 1.50Å | |
| O14 | S13 | doub | 1.45Å | 1.52Å | |
| S13 | O15 | sing | 1.46Å | 1.56Å | |
| S13 | C12 | sing | 1.81Å | 1.77Å | |
| C12 | C11 | sing | 1.53Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.56Å | |
| C10 | N05 | sing | 1.47Å | 1.48Å | |
| N05 | C06 | doub | 1.32Å | 1.33Å | Aromatic |
| N05 | C04 | sing | 1.32Å | 1.32Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C04 | sing | 1.51Å | 1.53Å | |
| C07 | C08 | sing | 1.53Å | 1.56Å | |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| O09 | C08 | sing | 1.43Å | 1.41Å | |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| O09 | H12 | sing | 0.97Å | 0.95Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | S13 | O14 | 111.7° | 110.1° |
| O16 | S13 | O15 | 102.4° | 110.2° |
| O16 | S13 | C12 | 111.4° | 108.8° |
| O14 | S13 | O15 | 111.4° | 110.1° |
| O14 | S13 | C12 | 109.7° | 108.8° |
| O15 | S13 | C12 | 110.2° | 108.8° |
| S13 | C12 | C11 | 110.5° | 109.5° |
| S13 | C12 | H15 | 109.2° | 109.4° |
| S13 | C12 | H16 | 109.2° | 109.5° |
| C12 | C11 | C10 | 113.1° | 109.4° |
| C12 | C11 | H13 | 108.6° | 109.5° |
| C12 | C11 | H14 | 108.6° | 109.5° |
| C11 | C12 | H15 | 109.2° | 109.5° |
| C11 | C12 | H16 | 109.2° | 109.5° |
| C11 | C10 | N05 | 109.4° | 109.5° |
| C11 | C10 | H1 | 109.5° | 109.5° |
| C11 | C10 | H2 | 109.5° | 109.5° |
| C10 | C11 | H13 | 108.6° | 109.5° |
| C10 | C11 | H14 | 108.6° | 109.4° |
| C10 | N05 | C06 | 117.2° | 119.1° |
| C10 | N05 | C04 | 120.7° | 119.1° |
| N05 | C10 | H1 | 109.5° | 109.5° |
| N05 | C10 | H2 | 109.5° | 109.4° |
| C06 | N05 | C04 | 122.1° | 121.8° |
| N05 | C06 | C01 | 120.3° | 120.7° |
| N05 | C06 | H7 | 119.9° | 119.7° |
| N05 | C04 | C07 | 121.6° | 119.6° |
| N05 | C04 | C03 | 120.2° | 120.7° |
| C06 | C01 | C02 | 120.5° | 119.2° |
| C06 | C01 | H3 | 119.8° | 120.4° |
| C01 | C06 | H7 | 119.9° | 119.6° |
| C04 | C07 | C08 | 111.6° | 109.4° |
| C07 | C04 | C03 | 118.2° | 119.6° |
| C04 | C07 | H8 | 108.9° | 109.5° |
| C04 | C07 | H9 | 108.9° | 109.5° |
| C07 | C08 | O09 | 109.2° | 109.4° |
| C08 | C07 | H8 | 108.9° | 109.4° |
| C08 | C07 | H9 | 108.9° | 109.5° |
| C07 | C08 | H10 | 109.5° | 109.5° |
| C07 | C08 | H11 | 109.6° | 109.5° |
| C04 | C03 | C02 | 120.2° | 119.2° |
| C04 | C03 | H6 | 119.9° | 120.4° |
| C01 | C02 | C03 | 116.7° | 118.4° |
| C02 | C01 | H3 | 119.7° | 120.4° |
| C01 | C02 | H4 | 121.7° | 120.8° |
| O09 | C08 | H10 | 109.5° | 109.5° |
| O09 | C08 | H11 | 109.5° | 109.5° |
| C08 | O09 | H12 | 109.5° | 114.0° |
| C03 | C02 | H4 | 121.6° | 120.8° |
| C02 | C03 | H6 | 119.9° | 120.4° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.6° |
| H15 | C12 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | S13 | O14 | O15 | 113.8° | 121.7° |
| O16 | S13 | O14 | C12 | 123.9° | 119.2° |
| O16 | S13 | O15 | C12 | 118.6° | 119.2° |
| O16 | S13 | C12 | C11 | 170.1° | 180.0° |
| O16 | S13 | C12 | H15 | 69.8° | 60.0° |
| O16 | S13 | C12 | H16 | 49.9° | 60.0° |
| O14 | S13 | O15 | C12 | 122.0° | 119.1° |
| O14 | S13 | C12 | C11 | 65.8° | 60.0° |
| O14 | S13 | C12 | H15 | 54.3° | 180.0° |
| O14 | S13 | C12 | H16 | 174.0° | 60.0° |
| O15 | S13 | C12 | C11 | 57.2° | 60.0° |
| O15 | S13 | C12 | H15 | 177.3° | 60.0° |
| O15 | S13 | C12 | H16 | 63.0° | 180.0° |
| S13 | C12 | C11 | H15 | 120.2° | 120.0° |
| S13 | C12 | C11 | H16 | 120.1° | 120.0° |
| S13 | C12 | C11 | C10 | 178.4° | 180.0° |
| S13 | C12 | C11 | H13 | 57.9° | 60.1° |
| S13 | C12 | C11 | H14 | 61.0° | 60.0° |
| S13 | C12 | H15 | H16 | 119.6° | 120.0° |
| C12 | C11 | C10 | H13 | 120.5° | 119.9° |
| C12 | C11 | C10 | H14 | 120.5° | 120.0° |
| C12 | C11 | C10 | N05 | 167.0° | 174.9° |
| C12 | C11 | C10 | H1 | 47.0° | 65.1° |
| C12 | C11 | C10 | H2 | 73.1° | 54.9° |
| C12 | C11 | H13 | H14 | 118.4° | 120.1° |
| C11 | C12 | H15 | H16 | 119.5° | 120.0° |
| C11 | C10 | N05 | H1 | 120.0° | 120.0° |
| C11 | C10 | N05 | H2 | 120.0° | 120.0° |
| C11 | C10 | N05 | C06 | 83.6° | 93.9° |
| C11 | C10 | N05 | C04 | 96.2° | 85.6° |
| C11 | C10 | H1 | H2 | 120.1° | 120.0° |
| C10 | C11 | H13 | H14 | 118.4° | 120.0° |
| C10 | C11 | C12 | H15 | 61.4° | 60.0° |
| C10 | C11 | C12 | H16 | 58.3° | 60.0° |
| C10 | N05 | C06 | C04 | 179.8° | 179.4° |
| C10 | N05 | C06 | C01 | 179.9° | 180.0° |
| C10 | N05 | C04 | C07 | 0.3° | 0.3° |
| C10 | N05 | C04 | C03 | 179.9° | 179.7° |
| N05 | C10 | H1 | H2 | 120.0° | 120.0° |
| C10 | N05 | C06 | H7 | 0.1° | 0.0° |
| N05 | C10 | C11 | H13 | 72.5° | 54.9° |
| N05 | C10 | C11 | H14 | 46.4° | 65.1° |
| N05 | C06 | C01 | H7 | 180.0° | 180.0° |
| C06 | N05 | C04 | C07 | 179.9° | 179.7° |
| C06 | N05 | C04 | C03 | 0.3° | 0.3° |
| N05 | C06 | C01 | C02 | 0.2° | 0.5° |
| C06 | N05 | C10 | H1 | 36.4° | 26.2° |
| C06 | N05 | C10 | H2 | 156.4° | 146.2° |
| N05 | C06 | C01 | H3 | 179.8° | 179.8° |
| C04 | N05 | C06 | C01 | 0.3° | 0.6° |
| N05 | C04 | C07 | C03 | 179.6° | 180.0° |
| N05 | C04 | C07 | C08 | 177.7° | 94.6° |
| N05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C04 | N05 | C10 | H1 | 143.8° | 154.4° |
| C04 | N05 | C10 | H2 | 23.7° | 34.4° |
| N05 | C04 | C03 | H6 | 179.8° | 179.9° |
| C04 | N05 | C06 | H7 | 179.7° | 179.5° |
| N05 | C04 | C07 | H8 | 57.4° | 145.4° |
| N05 | C04 | C07 | H9 | 62.0° | 25.4° |
| C06 | C01 | C02 | H3 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.0° | 0.3° |
| C06 | C01 | C02 | H4 | 180.0° | 179.8° |
| C04 | C07 | C08 | H8 | 120.3° | 120.0° |
| C04 | C07 | C08 | H9 | 120.3° | 120.0° |
| C04 | C07 | C08 | O09 | 80.1° | 175.7° |
| C07 | C04 | C03 | C02 | 179.8° | 180.0° |
| C07 | C04 | C03 | H6 | 0.2° | 0.1° |
| C04 | C07 | H8 | H9 | 119.0° | 120.1° |
| C04 | C07 | C08 | H10 | 39.8° | 64.3° |
| C04 | C07 | C08 | H11 | 159.9° | 55.7° |
| C08 | C07 | C04 | C03 | 2.0° | 85.4° |
| C07 | C08 | O09 | H10 | 119.9° | 120.0° |
| C07 | C08 | O09 | H11 | 120.0° | 120.0° |
| C08 | C07 | H8 | H9 | 119.0° | 120.0° |
| C07 | C08 | H10 | H11 | 120.1° | 120.0° |
| C07 | C08 | O09 | H12 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.0° | 0.0° |
| C04 | C03 | C02 | H6 | 180.0° | 180.0° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C03 | C04 | C07 | H8 | 122.3° | 34.6° |
| C03 | C04 | C07 | H9 | 118.4° | 154.6° |
| C01 | C02 | C03 | H4 | 180.0° | 180.0° |
| C01 | C02 | C03 | H6 | 180.0° | 179.9° |
| C02 | C01 | C06 | H7 | 179.9° | 179.5° |
| O09 | C08 | C07 | H8 | 159.6° | 55.7° |
| O09 | C08 | C07 | H9 | 40.2° | 64.3° |
| O09 | C08 | H10 | H11 | 120.1° | 120.0° |
| C03 | C02 | C01 | H3 | 180.0° | 179.9° |
| H1 | C10 | C11 | H13 | 167.5° | 174.9° |
| H1 | C10 | C11 | H14 | 73.6° | 54.9° |
| H2 | C10 | C11 | H13 | 47.4° | 65.0° |
| H2 | C10 | C11 | H14 | 166.4° | 174.9° |
| H3 | C01 | C02 | H4 | 0.0° | 0.1° |
| H3 | C01 | C06 | H7 | 0.1° | 0.2° |
| H4 | C02 | C03 | H6 | 0.0° | 0.0° |
| H8 | C07 | C08 | H10 | 80.5° | 175.7° |
| H8 | C07 | C08 | H11 | 39.6° | 64.3° |
| H9 | C07 | C08 | H10 | 160.2° | 55.7° |
| H9 | C07 | C08 | H11 | 79.8° | 175.8° |
| H10 | C08 | O09 | H12 | 60.1° | 60.0° |
| H11 | C08 | O09 | H12 | 60.0° | 60.0° |
| H13 | C11 | C12 | H15 | 178.1° | 180.0° |
| H13 | C11 | C12 | H16 | 62.2° | 60.0° |
| H14 | C11 | C12 | H15 | 59.1° | 59.9° |
| H14 | C11 | C12 | H16 | 178.8° | 179.9° |
