805
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | doub | 1.34Å | 1.40Å | Aromatic |
| C23 | O24 | sing | 1.35Å | 1.37Å | Aromatic |
| C22 | N21 | sing | 1.35Å | 1.41Å | Aromatic |
| O24 | C20 | sing | 1.34Å | 1.36Å | Aromatic |
| N21 | C20 | doub | 1.30Å | 1.32Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.55Å | |
| C19 | N18 | sing | 1.46Å | 1.48Å | |
| N18 | C16 | sing | 1.35Å | 1.41Å | |
| C16 | O17 | doub | 1.22Å | 1.25Å | |
| C16 | C14 | sing | 1.47Å | 1.50Å | |
| C13 | C14 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.36Å | 1.41Å | Aromatic |
| C15 | N11 | sing | 1.35Å | 1.42Å | Aromatic |
| N11 | S08 | sing | 1.66Å | 1.77Å | |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| S08 | O10 | doub | 1.42Å | 1.42Å | |
| S08 | C05 | sing | 1.76Å | 1.74Å | |
| S08 | O09 | doub | 1.42Å | 1.42Å | |
| C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.51Å | |
| C02 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| N18 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C23 | O24 | 108.0° | 107.2° |
| C23 | C22 | N21 | 106.5° | 107.6° |
| C23 | C22 | H12 | 126.7° | 126.2° |
| C22 | C23 | H13 | 126.0° | 126.4° |
| C23 | O24 | C20 | 106.6° | 107.7° |
| O24 | C23 | H13 | 126.0° | 126.4° |
| C22 | N21 | C20 | 106.9° | 108.7° |
| N21 | C22 | H12 | 126.7° | 126.2° |
| O24 | C20 | N21 | 112.0° | 108.8° |
| O24 | C20 | C19 | 120.7° | 125.6° |
| N21 | C20 | C19 | 127.3° | 125.6° |
| C20 | C19 | N18 | 120.6° | 109.5° |
| C20 | C19 | H11 | 106.6° | 109.5° |
| C20 | C19 | H14 | 106.6° | 109.5° |
| C19 | N18 | C16 | 127.6° | 120.0° |
| N18 | C19 | H11 | 106.6° | 109.5° |
| N18 | C19 | H14 | 106.6° | 109.5° |
| C19 | N18 | H15 | 116.2° | 120.0° |
| N18 | C16 | O17 | 114.1° | 120.0° |
| N18 | C16 | C14 | 129.1° | 120.0° |
| C16 | N18 | H15 | 116.2° | 120.0° |
| O17 | C16 | C14 | 116.8° | 120.0° |
| C16 | C14 | C13 | 126.2° | 126.9° |
| C16 | C14 | C15 | 129.6° | 127.0° |
| C14 | C13 | C12 | 108.5° | 106.3° |
| C13 | C14 | C15 | 104.2° | 106.1° |
| C14 | C13 | H9 | 125.7° | 126.8° |
| C13 | C12 | N11 | 110.8° | 108.8° |
| C13 | C12 | H8 | 124.6° | 125.6° |
| C12 | C13 | H9 | 125.8° | 126.8° |
| C14 | C15 | N11 | 113.0° | 108.4° |
| C14 | C15 | H10 | 123.5° | 125.8° |
| C12 | N11 | C15 | 103.4° | 110.3° |
| C12 | N11 | S08 | 124.7° | 124.9° |
| N11 | C12 | H8 | 124.6° | 125.5° |
| C15 | N11 | S08 | 131.9° | 124.8° |
| N11 | C15 | H10 | 123.5° | 125.8° |
| N11 | S08 | O10 | 105.1° | 106.4° |
| N11 | S08 | C05 | 112.8° | 107.2° |
| N11 | S08 | O09 | 106.8° | 106.4° |
| C03 | C04 | C05 | 124.6° | 120.0° |
| C04 | C03 | C02 | 122.4° | 120.0° |
| C04 | C03 | H4 | 118.8° | 120.0° |
| C03 | C04 | H5 | 117.7° | 120.0° |
| C04 | C05 | S08 | 124.6° | 120.0° |
| C04 | C05 | C06 | 111.6° | 120.0° |
| C05 | C04 | H5 | 117.7° | 120.0° |
| C03 | C02 | C01 | 123.1° | 120.0° |
| C03 | C02 | C07 | 114.2° | 120.0° |
| C02 | C03 | H4 | 118.8° | 120.0° |
| O10 | S08 | C05 | 110.4° | 106.5° |
| O10 | S08 | O09 | 112.5° | 123.2° |
| C05 | S08 | O09 | 109.2° | 106.4° |
| S08 | C05 | C06 | 123.8° | 120.0° |
| C05 | C06 | C07 | 124.6° | 120.0° |
| C05 | C06 | H6 | 117.7° | 120.0° |
| C01 | C02 | C07 | 122.6° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C07 | C06 | 122.5° | 120.0° |
| C02 | C07 | H7 | 118.8° | 120.0° |
| C07 | C06 | H6 | 117.7° | 119.9° |
| C06 | C07 | H7 | 118.7° | 120.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H11 | C19 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | O24 | H13 | 180.0° | 180.0° |
| C23 | C22 | N21 | H12 | 180.0° | 179.8° |
| C22 | C23 | O24 | C20 | 0.1° | 0.2° |
| C23 | C22 | N21 | C20 | 0.2° | 0.1° |
| O24 | C23 | C22 | N21 | 0.0° | 0.0° |
| C23 | O24 | C20 | N21 | 0.3° | 0.3° |
| C23 | O24 | C20 | C19 | 179.8° | 180.0° |
| O24 | C23 | C22 | H12 | 180.0° | 179.8° |
| C22 | N21 | C20 | O24 | 0.3° | 0.2° |
| C22 | N21 | C20 | C19 | 179.8° | 180.0° |
| N21 | C22 | C23 | H13 | 180.0° | 180.0° |
| O24 | C20 | N21 | C19 | 179.4° | 179.7° |
| O24 | C20 | C19 | N18 | 119.2° | 90.3° |
| O24 | C20 | C19 | H11 | 119.2° | 29.7° |
| C20 | O24 | C23 | H13 | 179.8° | 179.8° |
| O24 | C20 | C19 | H14 | 2.3° | 149.7° |
| N21 | C20 | C19 | N18 | 61.4° | 90.0° |
| N21 | C20 | C19 | H11 | 60.2° | 150.0° |
| C20 | N21 | C22 | H12 | 179.8° | 179.9° |
| N21 | C20 | C19 | H14 | 177.0° | 30.0° |
| C20 | C19 | N18 | H11 | 121.6° | 120.0° |
| C20 | C19 | N18 | H14 | 121.5° | 120.0° |
| C20 | C19 | N18 | C16 | 177.8° | 180.0° |
| C20 | C19 | H11 | H14 | 114.9° | 120.0° |
| C20 | C19 | N18 | H15 | 2.1° | 0.0° |
| C19 | N18 | C16 | H15 | 180.0° | 180.0° |
| C19 | N18 | C16 | O17 | 0.1° | 0.1° |
| C19 | N18 | C16 | C14 | 179.8° | 180.0° |
| N18 | C19 | H11 | H14 | 115.0° | 120.0° |
| N18 | C16 | O17 | C14 | 179.9° | 179.9° |
| N18 | C16 | C14 | C13 | 19.2° | 0.1° |
| N18 | C16 | C14 | C15 | 160.9° | 180.0° |
| C16 | N18 | C19 | H11 | 56.3° | 60.0° |
| C16 | N18 | C19 | H14 | 60.6° | 60.0° |
| O17 | C16 | C14 | C13 | 160.9° | 180.0° |
| O17 | C16 | C14 | C15 | 19.0° | 0.1° |
| O17 | C16 | N18 | H15 | 179.9° | 179.9° |
| C16 | C14 | C13 | C15 | 179.9° | 180.0° |
| C16 | C14 | C13 | C12 | 179.8° | 180.0° |
| C16 | C14 | C15 | N11 | 179.7° | 180.0° |
| C16 | C14 | C13 | H9 | 0.2° | 0.1° |
| C16 | C14 | C15 | H10 | 0.3° | 0.0° |
| C14 | C16 | N18 | H15 | 0.2° | 0.1° |
| C14 | C13 | C12 | H9 | 180.0° | 179.9° |
| C14 | C13 | C12 | N11 | 0.0° | 0.0° |
| C13 | C14 | C15 | N11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H8 | 179.9° | 179.7° |
| C13 | C14 | C15 | H10 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | N11 | H8 | 180.0° | 179.7° |
| C13 | C12 | N11 | C15 | 0.2° | 0.0° |
| C13 | C12 | N11 | S08 | 179.5° | 179.7° |
| C14 | C15 | N11 | C12 | 0.3° | 0.0° |
| C14 | C15 | N11 | H10 | 180.0° | 180.0° |
| C14 | C15 | N11 | S08 | 179.5° | 179.7° |
| C15 | C14 | C13 | H9 | 179.8° | 179.9° |
| C12 | N11 | C15 | S08 | 179.3° | 179.7° |
| C12 | N11 | S08 | O10 | 57.1° | 156.4° |
| C12 | N11 | S08 | C05 | 63.3° | 90.0° |
| C12 | N11 | S08 | O09 | 176.8° | 23.5° |
| N11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C12 | N11 | C15 | H10 | 179.7° | 180.0° |
| C15 | N11 | S08 | O10 | 122.1° | 23.3° |
| C15 | N11 | S08 | C05 | 117.6° | 90.3° |
| C15 | N11 | S08 | O09 | 2.3° | 156.2° |
| C15 | N11 | C12 | H8 | 179.8° | 179.7° |
| N11 | S08 | C05 | C04 | 38.8° | 90.0° |
| N11 | S08 | O10 | C05 | 121.9° | 114.1° |
| N11 | S08 | O10 | O09 | 115.8° | 122.9° |
| N11 | S08 | C05 | O09 | 118.5° | 113.5° |
| N11 | S08 | C05 | C06 | 142.2° | 90.0° |
| S08 | N11 | C12 | H8 | 0.5° | 0.0° |
| S08 | N11 | C15 | H10 | 0.5° | 0.3° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C04 | C03 | C02 | H4 | 180.0° | 179.9° |
| C03 | C04 | C05 | S08 | 179.6° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.1° |
| C04 | C03 | C02 | C01 | 179.9° | 180.0° |
| C04 | C03 | C02 | C07 | 0.0° | 0.4° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C04 | C05 | S08 | O10 | 156.0° | 23.6° |
| C04 | C05 | S08 | C06 | 179.1° | 180.0° |
| C04 | C05 | S08 | O09 | 79.8° | 156.5° |
| C04 | C05 | C06 | C07 | 0.5° | 0.2° |
| C05 | C04 | C03 | H4 | 179.7° | 179.9° |
| C04 | C05 | C06 | H6 | 179.5° | 180.0° |
| C03 | C02 | C01 | C07 | 179.9° | 179.6° |
| C03 | C02 | C07 | C06 | 0.0° | 0.6° |
| C03 | C02 | C01 | H1 | 90.0° | 89.7° |
| C03 | C02 | C01 | H2 | 150.0° | 30.3° |
| C03 | C02 | C01 | H3 | 30.0° | 150.3° |
| C02 | C03 | C04 | H5 | 179.7° | 179.9° |
| C03 | C02 | C07 | H7 | 180.0° | 179.7° |
| O10 | S08 | C05 | O09 | 124.2° | 133.0° |
| O10 | S08 | C05 | C06 | 24.9° | 156.5° |
| S08 | C05 | C06 | C07 | 179.6° | 179.8° |
| S08 | C05 | C04 | H5 | 0.4° | 0.0° |
| S08 | C05 | C06 | H6 | 0.3° | 0.0° |
| O09 | S08 | C05 | C06 | 99.3° | 23.5° |
| C05 | C06 | C07 | C02 | 0.3° | 0.5° |
| C05 | C06 | C07 | H6 | 180.0° | 179.8° |
| C06 | C05 | C04 | H5 | 179.5° | 180.0° |
| C05 | C06 | C07 | H7 | 179.7° | 179.8° |
| C01 | C02 | C07 | C06 | 180.0° | 179.7° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 0.1° | 0.1° |
| C01 | C02 | C07 | H7 | 0.1° | 0.1° |
| C02 | C07 | C06 | H7 | 180.0° | 179.7° |
| C07 | C02 | C01 | H1 | 90.0° | 90.0° |
| C07 | C02 | C01 | H2 | 29.9° | 150.1° |
| C07 | C02 | C01 | H3 | 150.0° | 30.0° |
| C07 | C02 | C03 | H4 | 180.0° | 179.7° |
| C02 | C07 | C06 | H6 | 179.7° | 179.7° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | C04 | H5 | 0.3° | 0.0° |
| H6 | C06 | C07 | H7 | 0.3° | 0.0° |
| H8 | C12 | C13 | H9 | 0.0° | 0.4° |
| H11 | C19 | N18 | H15 | 123.7° | 120.0° |
| H12 | C22 | C23 | H13 | 0.0° | 0.2° |
| H14 | C19 | N18 | H15 | 119.4° | 120.0° |
