6R5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C11 | doub | 1.22Å | 1.21Å | |
| C13 | O12 | sing | 1.45Å | 1.40Å | |
| O12 | C11 | sing | 1.35Å | 1.40Å | |
| C11 | C10 | sing | 1.47Å | 1.51Å | |
| O25 | C24 | doub | 1.22Å | 1.22Å | |
| C23 | N22 | sing | 1.47Å | 1.45Å | |
| C10 | C09 | doub | 1.36Å | 1.45Å | Aromatic |
| C10 | C05 | sing | 1.44Å | 1.55Å | Aromatic |
| O15 | S04 | doub | 1.42Å | 1.44Å | |
| C24 | N22 | sing | 1.35Å | 1.41Å | |
| C24 | N17 | sing | 1.35Å | 1.44Å | |
| C09 | S08 | sing | 1.70Å | 1.64Å | Aromatic |
| N22 | C19 | sing | 1.38Å | 1.41Å | |
| N03 | S04 | sing | 1.66Å | 1.66Å | |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C05 | S04 | sing | 1.76Å | 1.78Å | |
| C05 | C06 | doub | 1.33Å | 1.46Å | Aromatic |
| S04 | O16 | doub | 1.42Å | 1.45Å | |
| N17 | C02 | sing | 1.35Å | 1.43Å | |
| N17 | N18 | sing | 1.40Å | 1.39Å | |
| C19 | O20 | sing | 1.35Å | 1.41Å | |
| C19 | N18 | doub | 1.30Å | 1.43Å | |
| C02 | O01 | doub | 1.22Å | 1.23Å | |
| S08 | C06 | sing | 1.75Å | 1.63Å | Aromatic |
| O20 | C21 | sing | 1.43Å | 1.42Å | |
| C06 | C07 | sing | 1.51Å | 1.57Å | |
| N03 | H1 | sing | 0.97Å | 1.00Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C11 | O12 | 119.9° | 120.0° |
| O14 | C11 | C10 | 119.5° | 120.0° |
| C13 | O12 | C11 | 113.9° | 117.0° |
| O12 | C13 | H6 | 109.5° | 109.5° |
| O12 | C13 | H7 | 109.5° | 109.5° |
| O12 | C13 | H8 | 109.5° | 109.5° |
| O12 | C11 | C10 | 120.6° | 120.0° |
| C11 | C10 | C09 | 125.5° | 123.5° |
| C11 | C10 | C05 | 124.7° | 123.5° |
| O25 | C24 | N22 | 126.1° | 126.2° |
| O25 | C24 | N17 | 126.2° | 126.3° |
| C23 | N22 | C24 | 126.6° | 125.8° |
| C23 | N22 | C19 | 125.4° | 125.8° |
| N22 | C23 | H12 | 109.5° | 109.5° |
| N22 | C23 | H13 | 109.5° | 109.5° |
| N22 | C23 | H14 | 109.4° | 109.5° |
| C09 | C10 | C05 | 109.8° | 113.0° |
| C10 | C09 | S08 | 109.4° | 110.8° |
| C10 | C09 | H5 | 125.3° | 124.6° |
| C10 | C05 | S04 | 123.6° | 123.5° |
| C10 | C05 | C06 | 109.6° | 113.1° |
| O15 | S04 | N03 | 112.1° | 106.4° |
| O15 | S04 | C05 | 111.2° | 106.4° |
| O15 | S04 | O16 | 101.1° | 123.1° |
| N22 | C24 | N17 | 107.7° | 107.5° |
| C24 | N22 | C19 | 108.0° | 108.4° |
| C24 | N17 | C02 | 128.0° | 126.3° |
| C24 | N17 | N18 | 107.9° | 107.3° |
| C09 | S08 | C06 | 101.8° | 92.4° |
| S08 | C09 | H5 | 125.3° | 124.6° |
| N22 | C19 | O20 | 126.5° | 125.7° |
| N22 | C19 | N18 | 107.9° | 108.7° |
| S04 | N03 | C02 | 118.5° | 120.0° |
| N03 | S04 | C05 | 109.1° | 107.2° |
| N03 | S04 | O16 | 110.7° | 106.4° |
| S04 | N03 | H1 | 120.8° | 120.1° |
| N03 | C02 | N17 | 122.6° | 120.0° |
| N03 | C02 | O01 | 119.4° | 120.0° |
| C02 | N03 | H1 | 120.7° | 120.0° |
| S04 | C05 | C06 | 126.9° | 123.4° |
| C05 | S04 | O16 | 112.5° | 106.4° |
| C05 | C06 | S08 | 109.4° | 110.6° |
| C05 | C06 | C07 | 126.1° | 124.7° |
| C02 | N17 | N18 | 124.1° | 126.3° |
| N17 | C02 | O01 | 118.1° | 120.0° |
| N17 | N18 | C19 | 108.5° | 108.1° |
| O20 | C19 | N18 | 125.6° | 125.6° |
| C19 | O20 | C21 | 113.6° | 117.0° |
| S08 | C06 | C07 | 124.5° | 124.7° |
| O20 | C21 | H9 | 109.5° | 109.5° |
| O20 | C21 | H10 | 109.5° | 109.4° |
| O20 | C21 | H11 | 109.5° | 109.4° |
| C06 | C07 | H2 | 109.5° | 109.5° |
| C06 | C07 | H3 | 109.5° | 109.5° |
| C06 | C07 | H4 | 109.5° | 109.5° |
| H2 | C07 | H3 | 109.5° | 109.4° |
| H2 | C07 | H4 | 109.5° | 109.5° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H6 | C13 | H8 | 109.4° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.4° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H14 | 109.5° | 109.4° |
| H13 | C23 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C11 | O12 | C13 | 25.4° | 0.0° |
| O14 | C11 | O12 | C10 | 179.7° | 180.0° |
| O14 | C11 | C10 | C09 | 128.3° | 173.4° |
| O14 | C11 | C10 | C05 | 50.9° | 6.2° |
| C13 | O12 | C11 | C10 | 154.9° | 180.0° |
| O12 | C13 | H6 | H7 | 120.0° | 120.0° |
| O12 | C13 | H6 | H8 | 120.0° | 120.1° |
| O12 | C13 | H7 | H8 | 120.0° | 120.1° |
| O12 | C11 | C10 | C09 | 51.5° | 6.6° |
| O12 | C11 | C10 | C05 | 129.3° | 173.8° |
| C11 | O12 | C13 | H6 | 180.0° | 60.0° |
| C11 | O12 | C13 | H7 | 60.0° | 60.0° |
| C11 | O12 | C13 | H8 | 60.0° | 180.0° |
| C11 | C10 | C09 | C05 | 179.3° | 179.7° |
| C11 | C10 | C09 | S08 | 179.7° | 179.7° |
| C11 | C10 | C05 | S04 | 1.1° | 0.3° |
| C11 | C10 | C05 | C06 | 179.9° | 179.7° |
| C11 | C10 | C09 | H5 | 0.3° | 0.4° |
| O25 | C24 | N22 | C23 | 0.1° | 0.2° |
| O25 | C24 | N22 | N17 | 179.8° | 179.6° |
| O25 | C24 | N22 | C19 | 180.0° | 180.0° |
| O25 | C24 | N17 | C02 | 0.0° | 0.3° |
| O25 | C24 | N17 | N18 | 179.8° | 180.0° |
| C23 | N22 | C24 | C19 | 179.9° | 179.7° |
| C23 | N22 | C24 | N17 | 179.9° | 179.9° |
| C23 | N22 | C19 | O20 | 0.2° | 0.0° |
| C23 | N22 | C19 | N18 | 179.8° | 180.0° |
| N22 | C23 | H12 | H13 | 120.0° | 120.1° |
| N22 | C23 | H12 | H14 | 120.0° | 119.9° |
| N22 | C23 | H13 | H14 | 119.9° | 120.0° |
| C10 | C09 | S08 | H5 | 180.0° | 179.9° |
| C09 | C10 | C05 | S04 | 179.6° | 179.9° |
| C09 | C10 | C05 | C06 | 0.6° | 0.1° |
| C10 | C09 | S08 | C06 | 0.2° | 0.0° |
| C10 | C05 | S04 | O15 | 88.8° | 41.5° |
| C05 | C10 | C09 | S08 | 0.4° | 0.0° |
| C10 | C05 | S04 | N03 | 35.3° | 72.0° |
| C10 | C05 | S04 | C06 | 178.8° | 180.0° |
| C10 | C05 | S04 | O16 | 158.6° | 174.4° |
| C10 | C05 | C06 | S08 | 0.5° | 0.0° |
| C10 | C05 | C06 | C07 | 179.8° | 180.0° |
| C05 | C10 | C09 | H5 | 179.6° | 180.0° |
| O15 | S04 | N03 | C05 | 123.6° | 113.5° |
| O15 | S04 | N03 | O16 | 112.1° | 132.9° |
| O15 | S04 | N03 | C02 | 176.2° | 176.0° |
| O15 | S04 | C05 | O16 | 112.5° | 132.9° |
| O15 | S04 | C05 | C06 | 92.4° | 138.5° |
| O15 | S04 | N03 | H1 | 3.8° | 3.9° |
| N22 | C24 | N17 | C02 | 179.8° | 179.9° |
| N22 | C24 | N17 | N18 | 0.1° | 0.4° |
| C24 | N22 | C19 | O20 | 179.9° | 179.7° |
| C24 | N22 | C19 | N18 | 0.3° | 0.2° |
| C24 | N22 | C23 | H12 | 180.0° | 89.8° |
| C24 | N22 | C23 | H13 | 60.0° | 30.3° |
| C24 | N22 | C23 | H14 | 60.0° | 150.3° |
| N17 | C24 | N22 | C19 | 0.2° | 0.4° |
| C24 | N17 | C02 | N03 | 0.2° | 179.7° |
| C24 | N17 | C02 | N18 | 179.8° | 179.7° |
| C24 | N17 | N18 | C19 | 0.1° | 0.2° |
| C24 | N17 | C02 | O01 | 180.0° | 0.3° |
| C09 | S08 | C06 | C05 | 0.2° | 0.0° |
| C09 | S08 | C06 | C07 | 179.9° | 180.0° |
| N22 | C19 | N18 | N17 | 0.2° | 0.0° |
| N22 | C19 | O20 | N18 | 179.5° | 180.0° |
| N22 | C19 | O20 | C21 | 177.6° | 180.0° |
| C19 | N22 | C23 | H12 | 0.1° | 89.9° |
| C19 | N22 | C23 | H13 | 120.2° | 150.0° |
| C19 | N22 | C23 | H14 | 119.9° | 30.0° |
| S04 | N03 | C02 | H1 | 180.0° | 179.9° |
| N03 | S04 | C05 | O16 | 123.3° | 113.6° |
| N03 | S04 | C05 | C06 | 143.5° | 108.0° |
| S04 | N03 | C02 | N17 | 179.8° | 174.6° |
| S04 | N03 | C02 | O01 | 0.0° | 5.4° |
| C02 | N03 | S04 | C05 | 52.6° | 62.5° |
| C02 | N03 | S04 | O16 | 71.7° | 51.1° |
| N03 | C02 | N17 | O01 | 179.8° | 180.0° |
| N03 | C02 | N17 | N18 | 180.0° | 0.1° |
| S04 | C05 | C06 | S08 | 179.4° | 180.0° |
| S04 | C05 | C06 | C07 | 0.9° | 0.0° |
| C05 | S04 | N03 | H1 | 127.4° | 117.5° |
| C06 | C05 | S04 | O16 | 20.2° | 5.6° |
| C05 | C06 | S08 | C07 | 179.7° | 180.0° |
| C05 | C06 | C07 | H2 | 179.7° | 83.1° |
| C05 | C06 | C07 | H3 | 59.6° | 157.0° |
| C05 | C06 | C07 | H4 | 60.3° | 37.0° |
| O16 | S04 | N03 | H1 | 108.2° | 128.9° |
| C02 | N17 | N18 | C19 | 179.9° | 180.0° |
| N17 | C02 | N03 | H1 | 0.2° | 5.3° |
| N17 | N18 | C19 | O20 | 179.8° | 180.0° |
| N18 | N17 | C02 | O01 | 0.2° | 179.9° |
| C19 | O20 | C21 | H9 | 180.0° | 60.0° |
| C19 | O20 | C21 | H10 | 60.0° | 60.0° |
| C19 | O20 | C21 | H11 | 60.0° | 180.0° |
| N18 | C19 | O20 | C21 | 1.9° | 0.1° |
| O01 | C02 | N03 | H1 | 180.0° | 174.7° |
| S08 | C06 | C07 | H2 | 0.0° | 96.9° |
| S08 | C06 | C07 | H3 | 120.0° | 23.0° |
| S08 | C06 | C07 | H4 | 120.0° | 143.1° |
| C06 | S08 | C09 | H5 | 179.9° | 179.9° |
| O20 | C21 | H9 | H10 | 120.0° | 119.9° |
| O20 | C21 | H9 | H11 | 120.0° | 120.0° |
| O20 | C21 | H10 | H11 | 120.0° | 119.9° |
| C06 | C07 | H2 | H3 | 120.0° | 120.0° |
| C06 | C07 | H2 | H4 | 120.0° | 120.0° |
| C06 | C07 | H3 | H4 | 120.0° | 120.0° |
| H2 | C07 | H3 | H4 | 120.0° | 120.0° |
| H6 | C13 | H7 | H8 | 119.9° | 119.9° |
| H9 | C21 | H10 | H11 | 120.0° | 120.1° |
| H12 | C23 | H13 | H14 | 120.0° | 119.9° |
