73U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N04 | C05 | sing | 1.40Å | 1.43Å | |
| N04 | C02 | sing | 1.47Å | 1.43Å | |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C11 | sing | 1.48Å | 1.51Å | |
| C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N18 | sing | 1.40Å | 1.44Å | |
| C19 | N18 | sing | 1.47Å | 1.66Å | |
| C19 | C20 | sing | 1.49Å | 1.35Å | |
| N18 | S23 | sing | 1.67Å | 1.39Å | |
| C20 | O21 | doub | 1.21Å | 1.20Å | |
| C20 | N22 | sing | 1.34Å | 1.52Å | |
| O24 | S23 | doub | 1.42Å | 1.45Å | |
| S23 | N22 | sing | 1.66Å | 1.68Å | |
| S23 | O25 | doub | 1.42Å | 1.44Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| N04 | H9 | sing | 0.97Å | 1.00Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| N22 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C05 | 120.9° | 120.1° |
| C10 | C09 | C08 | 119.1° | 119.9° |
| C09 | C10 | H1 | 119.6° | 120.0° |
| C10 | C09 | H12 | 120.4° | 120.1° |
| C10 | C05 | N04 | 121.2° | 119.9° |
| C10 | C05 | C06 | 119.3° | 120.1° |
| C05 | C10 | H1 | 119.6° | 119.9° |
| C16 | C17 | C11 | 118.9° | 120.0° |
| C17 | C16 | C14 | 120.8° | 120.2° |
| C16 | C17 | H5 | 120.5° | 120.0° |
| C17 | C16 | H14 | 119.6° | 119.9° |
| C17 | C11 | C08 | 121.0° | 120.1° |
| C17 | C11 | C12 | 120.4° | 119.8° |
| C11 | C17 | H5 | 120.5° | 120.0° |
| C09 | C08 | C11 | 123.0° | 120.0° |
| C09 | C08 | C07 | 120.0° | 120.0° |
| C08 | C09 | H12 | 120.5° | 120.1° |
| C16 | C14 | C15 | 118.1° | 119.9° |
| C16 | C14 | C13 | 120.5° | 120.2° |
| C14 | C16 | H14 | 119.6° | 119.9° |
| C05 | N04 | C02 | 122.9° | 119.9° |
| N04 | C05 | C06 | 119.5° | 120.0° |
| C05 | N04 | H9 | 106.1° | 120.0° |
| N04 | C02 | H6 | 109.5° | 109.5° |
| N04 | C02 | H7 | 109.5° | 109.5° |
| N04 | C02 | H8 | 109.5° | 109.5° |
| C02 | N04 | H9 | 106.0° | 120.0° |
| C05 | C06 | C07 | 119.9° | 120.1° |
| C05 | C06 | H10 | 120.0° | 119.9° |
| C11 | C08 | C07 | 117.0° | 120.1° |
| C08 | C11 | C12 | 118.6° | 120.1° |
| C08 | C07 | C06 | 120.8° | 119.9° |
| C08 | C07 | H11 | 119.6° | 120.0° |
| C11 | C12 | C13 | 121.2° | 119.8° |
| C11 | C12 | H13 | 119.4° | 120.2° |
| C07 | C06 | H10 | 120.1° | 120.0° |
| C06 | C07 | H11 | 119.6° | 120.0° |
| C15 | C14 | C13 | 121.4° | 119.9° |
| C14 | C15 | H2 | 109.5° | 109.4° |
| C14 | C15 | H3 | 109.5° | 109.5° |
| C14 | C15 | H4 | 109.5° | 109.5° |
| C14 | C13 | C12 | 118.2° | 120.0° |
| C14 | C13 | N18 | 123.6° | 120.0° |
| C12 | C13 | N18 | 118.2° | 120.0° |
| C13 | C12 | H13 | 119.4° | 120.1° |
| C13 | N18 | C19 | 121.8° | 127.9° |
| C13 | N18 | S23 | 128.6° | 128.0° |
| N18 | C19 | C20 | 109.4° | 111.3° |
| C19 | N18 | S23 | 109.5° | 104.1° |
| N18 | C19 | H15 | 109.5° | 109.1° |
| N18 | C19 | H16 | 109.5° | 109.1° |
| C19 | C20 | O21 | 125.9° | 122.6° |
| C19 | C20 | N22 | 109.1° | 114.8° |
| C20 | C19 | H15 | 109.5° | 109.1° |
| C20 | C19 | H16 | 109.5° | 109.1° |
| N18 | S23 | O24 | 112.8° | 107.2° |
| N18 | S23 | N22 | 103.4° | 102.3° |
| N18 | S23 | O25 | 112.0° | 107.1° |
| O21 | C20 | N22 | 124.9° | 122.6° |
| C20 | N22 | S23 | 107.5° | 107.5° |
| C20 | N22 | H17 | 126.3° | 126.3° |
| O24 | S23 | N22 | 111.8° | 107.1° |
| O24 | S23 | O25 | 110.2° | 123.9° |
| N22 | S23 | O25 | 106.3° | 107.2° |
| S23 | N22 | H17 | 126.2° | 126.3° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H4 | 109.5° | 109.4° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H6 | C02 | H7 | 109.5° | 109.4° |
| H6 | C02 | H8 | 109.4° | 109.5° |
| H7 | C02 | H8 | 109.5° | 109.4° |
| H15 | C19 | H16 | 109.5° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C05 | H1 | 180.0° | 179.8° |
| C10 | C09 | C08 | H12 | 180.0° | 180.0° |
| C09 | C10 | C05 | N04 | 179.7° | 180.0° |
| C09 | C10 | C05 | C06 | 1.2° | 0.1° |
| C10 | C09 | C08 | C11 | 178.9° | 180.0° |
| C10 | C09 | C08 | C07 | 1.1° | 0.1° |
| C05 | C10 | C09 | C08 | 0.0° | 0.1° |
| C10 | C05 | N04 | C06 | 178.5° | 180.0° |
| C10 | C05 | N04 | C02 | 130.0° | 180.0° |
| C10 | C05 | C06 | C07 | 1.2° | 0.1° |
| C10 | C05 | N04 | H9 | 8.2° | 0.0° |
| C10 | C05 | C06 | H10 | 178.8° | 180.0° |
| C05 | C10 | C09 | H12 | 179.9° | 180.0° |
| C16 | C17 | C11 | H5 | 180.0° | 179.7° |
| C17 | C16 | C14 | H14 | 180.0° | 179.7° |
| C16 | C17 | C11 | C08 | 178.7° | 180.0° |
| C16 | C17 | C11 | C12 | 1.0° | 0.3° |
| C17 | C16 | C14 | C15 | 179.9° | 180.0° |
| C17 | C16 | C14 | C13 | 0.5° | 0.0° |
| C17 | C11 | C08 | C09 | 27.2° | 180.0° |
| C11 | C17 | C16 | C14 | 0.6° | 0.3° |
| C17 | C11 | C08 | C12 | 177.7° | 179.7° |
| C17 | C11 | C08 | C07 | 150.6° | 0.1° |
| C17 | C11 | C12 | C13 | 1.3° | 0.0° |
| C17 | C11 | C12 | H13 | 178.7° | 180.0° |
| C11 | C17 | C16 | H14 | 179.3° | 180.0° |
| C09 | C08 | C11 | C07 | 177.8° | 179.9° |
| C09 | C08 | C11 | C12 | 155.0° | 0.2° |
| C09 | C08 | C07 | C06 | 1.1° | 0.1° |
| C08 | C09 | C10 | H1 | 180.0° | 179.8° |
| C09 | C08 | C07 | H11 | 178.9° | 180.0° |
| C16 | C14 | C15 | C13 | 179.5° | 179.9° |
| C16 | C14 | C13 | C12 | 0.8° | 0.2° |
| C16 | C14 | C13 | N18 | 179.1° | 179.9° |
| C16 | C14 | C15 | H2 | 89.8° | 90.1° |
| C16 | C14 | C15 | H3 | 150.2° | 29.9° |
| C16 | C14 | C15 | H4 | 30.2° | 150.0° |
| C14 | C16 | C17 | H5 | 179.4° | 180.0° |
| C05 | N04 | C02 | H9 | 121.9° | 179.9° |
| N04 | C05 | C06 | C07 | 179.7° | 180.0° |
| N04 | C05 | C10 | H1 | 0.3° | 0.2° |
| C05 | N04 | C02 | H6 | 180.0° | 60.1° |
| C05 | N04 | C02 | H7 | 60.0° | 180.0° |
| C05 | N04 | C02 | H8 | 60.0° | 60.0° |
| N04 | C05 | C06 | H10 | 0.3° | 0.0° |
| C02 | N04 | C05 | C06 | 51.5° | 0.0° |
| N04 | C02 | H6 | H7 | 120.0° | 120.0° |
| N04 | C02 | H6 | H8 | 120.0° | 120.1° |
| N04 | C02 | H7 | H8 | 120.0° | 120.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.1° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C06 | C05 | C10 | H1 | 178.8° | 179.8° |
| C06 | C05 | N04 | H9 | 173.4° | 179.9° |
| C05 | C06 | C07 | H11 | 179.9° | 180.0° |
| C11 | C08 | C07 | C06 | 179.0° | 180.0° |
| C08 | C11 | C12 | C13 | 179.1° | 179.8° |
| C08 | C11 | C17 | H5 | 1.3° | 0.3° |
| C11 | C08 | C07 | H11 | 1.0° | 0.1° |
| C11 | C08 | C09 | H12 | 1.2° | 0.1° |
| C08 | C11 | C12 | H13 | 0.9° | 0.2° |
| C07 | C08 | C11 | C12 | 27.1° | 179.7° |
| C08 | C07 | C06 | H11 | 180.0° | 179.9° |
| C08 | C07 | C06 | H10 | 179.9° | 180.0° |
| C07 | C08 | C09 | H12 | 178.9° | 180.0° |
| C11 | C12 | C13 | C14 | 1.2° | 0.2° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | N18 | 179.6° | 179.9° |
| C12 | C11 | C17 | H5 | 179.0° | 180.0° |
| C15 | C14 | C13 | C12 | 179.7° | 179.7° |
| C15 | C14 | C13 | N18 | 1.4° | 0.0° |
| C14 | C15 | H2 | H3 | 120.0° | 120.0° |
| C14 | C15 | H2 | H4 | 120.0° | 119.9° |
| C14 | C15 | H3 | H4 | 120.0° | 120.1° |
| C15 | C14 | C16 | H14 | 0.1° | 0.3° |
| C14 | C13 | C12 | N18 | 178.4° | 179.7° |
| C14 | C13 | N18 | C19 | 95.6° | 95.3° |
| C14 | C13 | N18 | S23 | 86.2° | 84.7° |
| C13 | C14 | C15 | H2 | 89.8° | 90.0° |
| C13 | C14 | C15 | H3 | 30.3° | 150.0° |
| C13 | C14 | C15 | H4 | 150.2° | 29.9° |
| C14 | C13 | C12 | H13 | 178.8° | 179.8° |
| C13 | C14 | C16 | H14 | 179.4° | 179.8° |
| C12 | C13 | N18 | C19 | 82.7° | 85.0° |
| C12 | C13 | N18 | S23 | 95.5° | 95.0° |
| C13 | N18 | C19 | S23 | 178.5° | 180.0° |
| C13 | N18 | C19 | C20 | 171.0° | 179.9° |
| C13 | N18 | S23 | O24 | 51.2° | 67.4° |
| C13 | N18 | S23 | N22 | 172.1° | 179.9° |
| C13 | N18 | S23 | O25 | 73.8° | 67.5° |
| N18 | C13 | C12 | H13 | 0.4° | 0.1° |
| C13 | N18 | C19 | H15 | 69.0° | 59.6° |
| C13 | N18 | C19 | H16 | 51.0° | 59.4° |
| N18 | C19 | C20 | H15 | 120.0° | 120.5° |
| N18 | C19 | C20 | H16 | 120.0° | 120.5° |
| N18 | C19 | C20 | O21 | 175.1° | 180.0° |
| N18 | C19 | C20 | N22 | 5.5° | 0.3° |
| C19 | N18 | S23 | O24 | 130.4° | 112.5° |
| C19 | N18 | S23 | N22 | 9.5° | 0.0° |
| C19 | N18 | S23 | O25 | 104.5° | 112.5° |
| N18 | C19 | H15 | H16 | 120.0° | 119.1° |
| C20 | C19 | N18 | S23 | 10.5° | 0.1° |
| C19 | C20 | O21 | N22 | 179.3° | 179.7° |
| C19 | C20 | N22 | S23 | 0.2° | 0.3° |
| C20 | C19 | H15 | H16 | 120.1° | 119.1° |
| C19 | C20 | N22 | H17 | 179.8° | 179.8° |
| N18 | S23 | N22 | C20 | 6.7° | 0.2° |
| N18 | S23 | O24 | N22 | 116.1° | 109.2° |
| N18 | S23 | O24 | O25 | 126.0° | 125.4° |
| N18 | S23 | N22 | O25 | 118.1° | 112.5° |
| S23 | N18 | C19 | H15 | 109.5° | 120.4° |
| S23 | N18 | C19 | H16 | 130.5° | 120.6° |
| N18 | S23 | N22 | H17 | 173.3° | 179.9° |
| O21 | C20 | N22 | S23 | 179.2° | 180.0° |
| O21 | C20 | C19 | H15 | 64.9° | 59.5° |
| O21 | C20 | C19 | H16 | 55.2° | 59.5° |
| O21 | C20 | N22 | H17 | 0.8° | 0.1° |
| C20 | N22 | S23 | O24 | 128.3° | 112.7° |
| C20 | N22 | S23 | H17 | 180.0° | 179.9° |
| C20 | N22 | S23 | O25 | 111.4° | 112.3° |
| N22 | C20 | C19 | H15 | 114.5° | 120.2° |
| N22 | C20 | C19 | H16 | 125.4° | 120.8° |
| O24 | S23 | N22 | O25 | 120.3° | 134.9° |
| O24 | S23 | N22 | H17 | 51.7° | 67.4° |
| O25 | S23 | N22 | H17 | 68.6° | 67.6° |
| H1 | C10 | C09 | H12 | 0.0° | 0.2° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H5 | C17 | C16 | H14 | 0.6° | 0.3° |
| H6 | C02 | H7 | H8 | 119.9° | 120.0° |
| H6 | C02 | N04 | H9 | 58.1° | 120.0° |
| H7 | C02 | N04 | H9 | 178.1° | 0.1° |
| H8 | C02 | N04 | H9 | 61.9° | 119.9° |
| H10 | C06 | C07 | H11 | 0.1° | 0.0° |
