960
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | S26 | doub | 1.42Å | 1.44Å | |
| N08 | C07 | doub | 1.30Å | 1.37Å | Aromatic |
| N08 | N09 | sing | 1.40Å | 1.41Å | Aromatic |
| O28 | S26 | doub | 1.42Å | 1.45Å | |
| S26 | N09 | sing | 1.66Å | 1.67Å | |
| S26 | C11 | sing | 1.76Å | 1.79Å | |
| C07 | C04 | sing | 1.42Å | 1.39Å | Aromatic |
| N09 | C05 | sing | 1.37Å | 1.40Å | Aromatic |
| C15 | C11 | doub | 1.35Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.33Å | 1.37Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.36Å | Aromatic |
| C04 | C05 | doub | 1.41Å | 1.38Å | Aromatic |
| C04 | N03 | sing | 1.33Å | 1.51Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.51Å | Aromatic |
| N03 | C02 | doub | 1.31Å | 1.43Å | Aromatic |
| N14 | C13 | doub | 1.33Å | 1.40Å | Aromatic |
| C06 | C01 | doub | 1.39Å | 1.45Å | Aromatic |
| N12 | N16 | sing | 1.40Å | 1.45Å | Aromatic |
| N12 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| N16 | C17 | doub | 1.31Å | 1.43Å | Aromatic |
| C13 | C19 | sing | 1.41Å | 1.51Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.44Å | Aromatic |
| C01 | C10 | sing | 1.48Å | 1.50Å | |
| C20 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C20 | N21 | sing | 1.35Å | 1.36Å | Aromatic |
| C10 | C23 | sing | 1.41Å | 1.38Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.70Å | |
| C17 | C18 | sing | 1.40Å | 1.44Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.42Å | Aromatic |
| N21 | C24 | sing | 1.46Å | 1.45Å | |
| N21 | N22 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | N22 | doub | 1.31Å | 1.36Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | S26 | O28 | 106.9° | 123.2° |
| O27 | S26 | N09 | 110.9° | 106.4° |
| O27 | S26 | C11 | 105.2° | 106.4° |
| C07 | N08 | N09 | 108.9° | 109.8° |
| N08 | C07 | C04 | 107.6° | 108.8° |
| N08 | C07 | H8 | 126.2° | 125.6° |
| N08 | N09 | S26 | 124.1° | 126.0° |
| N08 | N09 | C05 | 106.9° | 108.0° |
| O28 | S26 | N09 | 114.6° | 106.4° |
| O28 | S26 | C11 | 108.6° | 106.4° |
| N09 | S26 | C11 | 110.2° | 107.2° |
| S26 | N09 | C05 | 128.9° | 126.0° |
| S26 | C11 | C15 | 128.9° | 126.3° |
| S26 | C11 | N12 | 122.5° | 126.4° |
| C07 | C04 | C05 | 108.7° | 106.6° |
| C07 | C04 | N03 | 130.8° | 133.1° |
| C04 | C07 | H8 | 126.2° | 125.6° |
| N09 | C05 | C04 | 107.8° | 106.8° |
| N09 | C05 | C06 | 133.5° | 133.9° |
| C11 | C15 | N14 | 106.8° | 108.6° |
| C15 | C11 | N12 | 108.6° | 107.3° |
| C11 | C15 | H1 | 126.6° | 125.7° |
| C15 | N14 | C13 | 108.9° | 109.1° |
| N14 | C15 | H1 | 126.6° | 125.7° |
| C11 | N12 | N16 | 129.9° | 133.0° |
| C11 | N12 | C13 | 108.9° | 107.0° |
| C05 | C04 | N03 | 120.5° | 120.2° |
| C04 | C05 | C06 | 118.7° | 119.3° |
| C04 | N03 | C02 | 120.7° | 121.7° |
| C05 | C06 | C01 | 120.4° | 118.2° |
| C05 | C06 | H7 | 119.8° | 120.9° |
| N03 | C02 | C01 | 119.6° | 121.3° |
| N03 | C02 | H6 | 120.2° | 119.3° |
| N14 | C13 | N12 | 106.8° | 108.0° |
| N14 | C13 | C19 | 134.8° | 132.8° |
| C06 | C01 | C02 | 120.1° | 119.3° |
| C06 | C01 | C10 | 121.3° | 120.3° |
| C01 | C06 | H7 | 119.8° | 120.9° |
| N16 | N12 | C13 | 121.2° | 120.0° |
| N12 | N16 | C17 | 120.0° | 120.6° |
| N12 | C13 | C19 | 118.4° | 119.2° |
| N16 | C17 | CL1 | 116.1° | 119.5° |
| N16 | C17 | C18 | 121.0° | 120.9° |
| C13 | C19 | C18 | 121.0° | 119.1° |
| C13 | C19 | H10 | 119.5° | 120.5° |
| C02 | C01 | C10 | 118.5° | 120.4° |
| C01 | C02 | H6 | 120.2° | 119.4° |
| C01 | C10 | C20 | 128.5° | 126.2° |
| C01 | C10 | C23 | 123.2° | 126.2° |
| C10 | C20 | N21 | 107.7° | 107.6° |
| C20 | C10 | C23 | 108.2° | 107.6° |
| C10 | C20 | H2 | 126.1° | 126.2° |
| C20 | N21 | C24 | 126.5° | 125.9° |
| C20 | N21 | N22 | 107.9° | 108.2° |
| N21 | C20 | H2 | 126.2° | 126.2° |
| C10 | C23 | N22 | 107.9° | 108.1° |
| C10 | C23 | H11 | 126.1° | 126.0° |
| CL1 | C17 | C18 | 122.9° | 119.6° |
| C17 | C18 | C19 | 118.3° | 120.2° |
| C17 | C18 | H9 | 120.9° | 119.9° |
| C19 | C18 | H9 | 120.8° | 119.9° |
| C18 | C19 | H10 | 119.5° | 120.4° |
| C24 | N21 | N22 | 125.5° | 125.9° |
| N21 | C24 | H3 | 109.5° | 109.5° |
| N21 | C24 | H4 | 109.5° | 109.5° |
| N21 | C24 | H5 | 109.5° | 109.5° |
| N21 | N22 | C23 | 108.2° | 108.6° |
| N22 | C23 | H11 | 126.1° | 126.0° |
| H3 | C24 | H4 | 109.5° | 109.4° |
| H3 | C24 | H5 | 109.5° | 109.5° |
| H4 | C24 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | S26 | N09 | N08 | 16.5° | 23.5° |
| O27 | S26 | O28 | N09 | 123.3° | 123.0° |
| O27 | S26 | O28 | C11 | 113.0° | 122.9° |
| O27 | S26 | N09 | C11 | 116.1° | 113.5° |
| O27 | S26 | N09 | C05 | 165.8° | 156.9° |
| O27 | S26 | C11 | C15 | 18.9° | 156.5° |
| O27 | S26 | C11 | N12 | 160.8° | 23.8° |
| C07 | N08 | N09 | S26 | 177.3° | 180.0° |
| N08 | C07 | C04 | H8 | 180.0° | 180.0° |
| C07 | N08 | N09 | C05 | 0.9° | 0.3° |
| N08 | C07 | C04 | C05 | 0.2° | 0.0° |
| N08 | C07 | C04 | N03 | 178.8° | 179.8° |
| N08 | N09 | S26 | O28 | 137.7° | 156.5° |
| N08 | N09 | S26 | C05 | 177.7° | 179.6° |
| N08 | N09 | S26 | C11 | 99.5° | 90.0° |
| N09 | N08 | C07 | C04 | 0.7° | 0.2° |
| N08 | N09 | C05 | C04 | 0.7° | 0.3° |
| N08 | N09 | C05 | C06 | 179.5° | 180.0° |
| N09 | N08 | C07 | H8 | 179.4° | 179.8° |
| O28 | S26 | N09 | C11 | 122.8° | 113.5° |
| O28 | S26 | N09 | C05 | 44.6° | 23.9° |
| O28 | S26 | C11 | C15 | 133.0° | 23.5° |
| O28 | S26 | C11 | N12 | 46.7° | 156.7° |
| N09 | S26 | C11 | C15 | 100.7° | 90.0° |
| N09 | S26 | C11 | N12 | 79.6° | 89.8° |
| S26 | N09 | C05 | C04 | 177.3° | 180.0° |
| S26 | N09 | C05 | C06 | 2.5° | 0.3° |
| C11 | S26 | N09 | C05 | 78.2° | 89.6° |
| S26 | C11 | C15 | N12 | 179.7° | 179.8° |
| S26 | C11 | C15 | N14 | 179.5° | 180.0° |
| S26 | C11 | N12 | N16 | 0.1° | 0.2° |
| S26 | C11 | N12 | C13 | 179.7° | 179.9° |
| S26 | C11 | C15 | H1 | 0.4° | 0.2° |
| C07 | C04 | C05 | N09 | 0.4° | 0.2° |
| C07 | C04 | C05 | N03 | 178.8° | 179.8° |
| C07 | C04 | C05 | C06 | 179.9° | 179.9° |
| C07 | C04 | N03 | C02 | 179.9° | 180.0° |
| N09 | C05 | C04 | C06 | 179.8° | 179.7° |
| N09 | C05 | C04 | N03 | 178.4° | 180.0° |
| N09 | C05 | C06 | C01 | 179.9° | 179.6° |
| N09 | C05 | C06 | H7 | 0.1° | 0.5° |
| C11 | C15 | N14 | H1 | 180.0° | 179.8° |
| C11 | C15 | N14 | C13 | 0.2° | 0.1° |
| C15 | C11 | N12 | N16 | 179.6° | 180.0° |
| C15 | C11 | N12 | C13 | 0.0° | 0.2° |
| N14 | C15 | C11 | N12 | 0.1° | 0.2° |
| C15 | N14 | C13 | N12 | 0.2° | 0.1° |
| C15 | N14 | C13 | C19 | 180.0° | 179.9° |
| C11 | N12 | C13 | N14 | 0.2° | 0.2° |
| C11 | N12 | N16 | C13 | 179.6° | 179.7° |
| C11 | N12 | N16 | C17 | 180.0° | 179.7° |
| C11 | N12 | C13 | C19 | 180.0° | 179.8° |
| N12 | C11 | C15 | H1 | 179.9° | 180.0° |
| C05 | C04 | N03 | C02 | 1.6° | 0.2° |
| C04 | C05 | C06 | C01 | 0.2° | 0.0° |
| C04 | C05 | C06 | H7 | 179.9° | 179.9° |
| C05 | C04 | C07 | H8 | 179.8° | 180.0° |
| N03 | C04 | C05 | C06 | 1.4° | 0.3° |
| C04 | N03 | C02 | C01 | 0.3° | 0.0° |
| C04 | N03 | C02 | H6 | 179.8° | 180.0° |
| N03 | C04 | C07 | H8 | 1.2° | 0.2° |
| C05 | C06 | C01 | H7 | 180.0° | 179.9° |
| C05 | C06 | C01 | C02 | 1.5° | 0.2° |
| C05 | C06 | C01 | C10 | 177.9° | 179.9° |
| N03 | C02 | C01 | C06 | 1.3° | 0.3° |
| N03 | C02 | C01 | H6 | 180.0° | 180.0° |
| N03 | C02 | C01 | C10 | 177.7° | 179.9° |
| N14 | C13 | N12 | N16 | 179.5° | 180.0° |
| N14 | C13 | N12 | C19 | 179.8° | 180.0° |
| N14 | C13 | C19 | C18 | 179.6° | 180.0° |
| C13 | N14 | C15 | H1 | 179.8° | 179.9° |
| N14 | C13 | C19 | H10 | 0.4° | 0.0° |
| C06 | C01 | C02 | C10 | 176.5° | 179.7° |
| C06 | C01 | C10 | C20 | 49.3° | 179.4° |
| C06 | C01 | C10 | C23 | 128.1° | 0.3° |
| C06 | C01 | C02 | H6 | 178.7° | 179.8° |
| N16 | N12 | C13 | C19 | 0.3° | 0.0° |
| N12 | N16 | C17 | CL1 | 179.6° | 180.0° |
| N12 | N16 | C17 | C18 | 0.3° | 0.0° |
| C13 | N12 | N16 | C17 | 0.3° | 0.0° |
| N12 | C13 | C19 | C18 | 0.2° | 0.0° |
| N12 | C13 | C19 | H10 | 179.8° | 180.0° |
| N16 | C17 | CL1 | C18 | 179.9° | 179.9° |
| N16 | C17 | C18 | C19 | 0.2° | 0.0° |
| N16 | C17 | C18 | H9 | 179.8° | 180.0° |
| C13 | C19 | C18 | C17 | 0.1° | 0.0° |
| C13 | C19 | C18 | H10 | 180.0° | 180.0° |
| C13 | C19 | C18 | H9 | 179.8° | 180.0° |
| C02 | C01 | C10 | C20 | 134.3° | 0.3° |
| C02 | C01 | C10 | C23 | 48.3° | 180.0° |
| C02 | C01 | C06 | H7 | 178.5° | 179.7° |
| C01 | C10 | C20 | C23 | 177.7° | 179.8° |
| C01 | C10 | C20 | N21 | 178.8° | 179.8° |
| C01 | C10 | C23 | N22 | 178.6° | 179.7° |
| C01 | C10 | C20 | H2 | 1.2° | 0.2° |
| C10 | C01 | C02 | H6 | 2.3° | 0.1° |
| C10 | C01 | C06 | H7 | 2.2° | 0.0° |
| C01 | C10 | C23 | H11 | 1.4° | 0.3° |
| C10 | C20 | N21 | H2 | 180.0° | 180.0° |
| C10 | C20 | N21 | C24 | 179.2° | 180.0° |
| C10 | C20 | N21 | N22 | 1.0° | 0.0° |
| C20 | C10 | C23 | N22 | 0.7° | 0.0° |
| C20 | C10 | C23 | H11 | 179.3° | 179.9° |
| N21 | C20 | C10 | C23 | 1.1° | 0.0° |
| C20 | N21 | C24 | N22 | 179.8° | 179.9° |
| C20 | N21 | N22 | C23 | 0.5° | 0.0° |
| C20 | N21 | C24 | H3 | 179.8° | 90.0° |
| C20 | N21 | C24 | H4 | 60.2° | 150.0° |
| C20 | N21 | C24 | H5 | 59.8° | 30.0° |
| C10 | C23 | N22 | N21 | 0.1° | 0.0° |
| C10 | C23 | N22 | H11 | 180.0° | 180.0° |
| C23 | C10 | C20 | H2 | 178.9° | 180.0° |
| CL1 | C17 | C18 | C19 | 179.7° | 180.0° |
| CL1 | C17 | C18 | H9 | 0.3° | 0.0° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C17 | C18 | C19 | H10 | 179.8° | 180.0° |
| C24 | N21 | N22 | C23 | 179.7° | 180.0° |
| C24 | N21 | C20 | H2 | 0.8° | 0.0° |
| N21 | C24 | H3 | H4 | 120.0° | 120.0° |
| N21 | C24 | H3 | H5 | 120.0° | 120.0° |
| N21 | C24 | H4 | H5 | 120.0° | 120.0° |
| N22 | N21 | C20 | H2 | 179.0° | 180.0° |
| N22 | N21 | C24 | H3 | 0.0° | 90.0° |
| N22 | N21 | C24 | H4 | 120.0° | 29.9° |
| N22 | N21 | C24 | H5 | 120.0° | 149.9° |
| N21 | N22 | C23 | H11 | 179.9° | 179.9° |
| H3 | C24 | H4 | H5 | 120.0° | 120.0° |
| H9 | C18 | C19 | H10 | 0.2° | 0.0° |
