3R7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.26Å | |
| O03 | C02 | sing | 1.35Å | 1.26Å | |
| C02 | C04 | sing | 1.47Å | 1.52Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.36Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| N12 | C11 | sing | 1.39Å | 1.45Å | |
| N12 | S13 | sing | 1.66Å | 1.71Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | S13 | sing | 1.76Å | 1.81Å | |
| C16 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| O15 | S13 | doub | 1.42Å | 1.46Å | |
| C06 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| S13 | O14 | doub | 1.42Å | 1.45Å | |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.53Å | |
| C08 | C09 | doub | 1.33Å | 1.32Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| O03 | H2 | sing | 0.97Å | 0.95Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| N12 | H8 | sing | 0.97Å | 1.00Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 120.9° | 120.0° |
| O01 | C02 | C04 | 118.2° | 120.0° |
| O03 | C02 | C04 | 120.8° | 120.0° |
| C02 | O03 | H2 | 109.5° | 117.0° |
| C02 | C04 | C05 | 119.7° | 120.1° |
| C02 | C04 | C11 | 119.6° | 120.1° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C18 | C17 | C16 | 118.7° | 120.0° |
| C18 | C17 | H9 | 120.7° | 120.0° |
| C17 | C18 | H10 | 119.9° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.0° |
| C19 | C18 | H10 | 119.9° | 120.0° |
| C18 | C19 | H11 | 119.7° | 120.0° |
| C17 | C16 | S13 | 119.8° | 120.0° |
| C17 | C16 | C21 | 121.3° | 120.0° |
| C16 | C17 | H9 | 120.6° | 119.9° |
| C05 | C04 | C11 | 120.7° | 119.8° |
| C04 | C05 | C06 | 119.8° | 120.2° |
| C04 | C05 | H3 | 120.1° | 119.9° |
| C04 | C11 | N12 | 119.4° | 120.1° |
| C04 | C11 | C10 | 119.6° | 119.7° |
| C05 | C06 | C07 | 119.8° | 120.3° |
| C06 | C05 | H3 | 120.1° | 119.9° |
| C05 | C06 | H4 | 120.1° | 119.8° |
| C19 | C20 | C21 | 119.5° | 120.0° |
| C20 | C19 | H11 | 119.7° | 120.0° |
| C19 | C20 | H12 | 120.2° | 119.9° |
| C11 | N12 | S13 | 117.3° | 120.0° |
| N12 | C11 | C10 | 121.0° | 120.2° |
| C11 | N12 | H8 | 107.5° | 120.1° |
| N12 | S13 | C16 | 109.9° | 107.2° |
| N12 | S13 | O15 | 113.7° | 106.4° |
| N12 | S13 | O14 | 109.5° | 106.4° |
| S13 | N12 | H8 | 107.5° | 120.0° |
| C11 | C10 | C07 | 120.0° | 119.8° |
| C11 | C10 | H1 | 120.0° | 120.1° |
| S13 | C16 | C21 | 118.9° | 120.0° |
| C16 | S13 | O15 | 111.0° | 106.4° |
| C16 | S13 | O14 | 106.6° | 106.5° |
| C16 | C21 | C20 | 119.8° | 120.0° |
| C16 | C21 | H13 | 120.1° | 119.9° |
| O15 | S13 | O14 | 105.8° | 123.1° |
| C06 | C07 | C10 | 120.1° | 120.1° |
| C06 | C07 | C08 | 119.1° | 119.9° |
| C07 | C06 | H4 | 120.1° | 119.9° |
| C21 | C20 | H12 | 120.3° | 120.1° |
| C20 | C21 | H13 | 120.1° | 120.0° |
| C10 | C07 | C08 | 120.8° | 120.0° |
| C07 | C10 | H1 | 120.0° | 120.1° |
| C07 | C08 | C09 | 121.1° | 120.0° |
| C07 | C08 | H5 | 119.5° | 120.0° |
| C09 | C08 | H5 | 119.5° | 120.0° |
| C08 | C09 | H6 | 120.0° | 120.0° |
| C08 | C09 | H7 | 120.0° | 120.0° |
| H6 | C09 | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 179.5° | 180.0° |
| O01 | C02 | C04 | C05 | 3.5° | 180.0° |
| O01 | C02 | C04 | C11 | 176.0° | 0.0° |
| O01 | C02 | O03 | H2 | 0.0° | 0.0° |
| O03 | C02 | C04 | C05 | 176.0° | 0.1° |
| O03 | C02 | C04 | C11 | 4.5° | 180.0° |
| C02 | C04 | C05 | C11 | 179.6° | 180.0° |
| C02 | C04 | C05 | C06 | 180.0° | 180.0° |
| C02 | C04 | C11 | N12 | 0.3° | 0.0° |
| C02 | C04 | C11 | C10 | 179.9° | 180.0° |
| C04 | C02 | O03 | H2 | 179.5° | 180.0° |
| C02 | C04 | C05 | H3 | 0.0° | 0.0° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C16 | S13 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.6° | 0.3° |
| C17 | C18 | C19 | H11 | 179.9° | 179.9° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | C19 | C20 | H11 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C19 | C18 | C17 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | H12 | 179.8° | 180.0° |
| C17 | C16 | S13 | N12 | 87.3° | 89.7° |
| C17 | C16 | S13 | C21 | 179.4° | 179.7° |
| C17 | C16 | S13 | O15 | 39.4° | 23.8° |
| C17 | C16 | S13 | O14 | 154.2° | 156.7° |
| C17 | C16 | C21 | C20 | 1.0° | 0.6° |
| C16 | C17 | C18 | H10 | 179.9° | 179.9° |
| C17 | C16 | C21 | H13 | 178.9° | 179.8° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C05 | C04 | C11 | N12 | 179.9° | 179.9° |
| C05 | C04 | C11 | C10 | 0.3° | 0.0° |
| C04 | C05 | C06 | C07 | 0.4° | 0.0° |
| C04 | C05 | C06 | H4 | 179.6° | 180.0° |
| C11 | C04 | C05 | C06 | 0.5° | 0.0° |
| C04 | C11 | N12 | C10 | 179.8° | 179.9° |
| C04 | C11 | N12 | S13 | 118.6° | 144.3° |
| C04 | C11 | C10 | C07 | 0.1° | 0.0° |
| C04 | C11 | C10 | H1 | 179.9° | 179.7° |
| C11 | C04 | C05 | H3 | 179.5° | 180.0° |
| C04 | C11 | N12 | H8 | 120.3° | 35.7° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | C10 | 0.2° | 0.0° |
| C05 | C06 | C07 | C08 | 179.9° | 179.7° |
| C19 | C20 | C21 | C16 | 0.8° | 0.6° |
| C19 | C20 | C21 | H12 | 180.0° | 179.7° |
| C20 | C19 | C18 | H10 | 179.9° | 179.9° |
| C19 | C20 | C21 | H13 | 179.2° | 179.8° |
| C11 | N12 | S13 | H8 | 121.1° | 180.0° |
| C11 | N12 | S13 | C16 | 56.5° | 60.5° |
| C11 | N12 | S13 | O15 | 178.4° | 53.1° |
| C11 | N12 | S13 | O14 | 60.3° | 174.1° |
| N12 | C11 | C10 | C07 | 179.9° | 180.0° |
| N12 | C11 | C10 | H1 | 0.1° | 0.3° |
| S13 | N12 | C11 | C10 | 61.2° | 35.8° |
| N12 | S13 | C16 | O15 | 126.6° | 113.5° |
| N12 | S13 | C16 | O14 | 118.6° | 113.6° |
| N12 | S13 | C16 | C21 | 93.3° | 90.0° |
| N12 | S13 | O15 | O14 | 120.2° | 122.9° |
| C11 | C10 | C07 | C06 | 0.1° | 0.0° |
| C11 | C10 | C07 | H1 | 180.0° | 179.7° |
| C11 | C10 | C07 | C08 | 180.0° | 179.7° |
| C10 | C11 | N12 | H8 | 60.0° | 144.2° |
| C16 | S13 | O15 | O14 | 115.3° | 123.0° |
| S13 | C16 | C21 | C20 | 179.6° | 179.7° |
| C16 | S13 | N12 | H8 | 177.7° | 119.5° |
| S13 | C16 | C17 | H9 | 0.0° | 0.0° |
| S13 | C16 | C21 | H13 | 0.4° | 0.0° |
| C21 | C16 | S13 | O15 | 140.0° | 156.5° |
| C21 | C16 | S13 | O14 | 25.2° | 23.6° |
| C16 | C21 | C20 | H13 | 180.0° | 179.6° |
| C21 | C16 | C17 | H9 | 179.4° | 179.7° |
| C16 | C21 | C20 | H12 | 179.2° | 179.7° |
| O15 | S13 | N12 | H8 | 57.2° | 126.9° |
| C06 | C07 | C10 | C08 | 179.9° | 179.7° |
| C06 | C07 | C08 | C09 | 178.2° | 0.3° |
| C06 | C07 | C10 | H1 | 179.9° | 179.7° |
| C07 | C06 | C05 | H3 | 179.6° | 180.0° |
| C06 | C07 | C08 | H5 | 1.8° | 179.7° |
| O14 | S13 | N12 | H8 | 60.9° | 5.9° |
| C21 | C20 | C19 | H11 | 179.8° | 179.8° |
| C10 | C07 | C08 | C09 | 1.7° | 179.9° |
| C10 | C07 | C06 | H4 | 179.8° | 180.0° |
| C10 | C07 | C08 | H5 | 178.3° | 0.0° |
| C07 | C08 | C09 | H5 | 180.0° | 179.9° |
| C08 | C07 | C10 | H1 | 0.0° | 0.0° |
| C08 | C07 | C06 | H4 | 0.1° | 0.3° |
| C07 | C08 | C09 | H6 | 180.0° | 179.9° |
| C07 | C08 | C09 | H7 | 0.0° | 0.1° |
| C08 | C09 | H6 | H7 | 180.0° | 179.8° |
| H3 | C05 | C06 | H4 | 0.4° | 0.0° |
| H5 | C08 | C09 | H6 | 0.0° | 0.1° |
| H5 | C08 | C09 | H7 | 180.0° | 180.0° |
| H9 | C17 | C18 | H10 | 0.0° | 0.1° |
| H10 | C18 | C19 | H11 | 0.1° | 0.0° |
| H11 | C19 | C20 | H12 | 0.3° | 0.1° |
| H12 | C20 | C21 | H13 | 0.8° | 0.1° |
