H0X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.47Å | 1.42Å | |
| C01 | S04 | sing | 1.81Å | 1.88Å | |
| C02 | N03 | trip | 1.14Å | 1.17Å | |
| S04 | C05 | sing | 1.76Å | 1.78Å | |
| C05 | N06 | sing | 1.36Å | 1.39Å | |
| C05 | N16 | doub | 1.32Å | 1.31Å | |
| N06 | C07 | sing | 1.35Å | 1.43Å | |
| C07 | C08 | sing | 1.40Å | 1.49Å | |
| C07 | O17 | doub | 1.22Å | 1.23Å | |
| C08 | C09 | doub | 1.39Å | 1.37Å | |
| C09 | C10 | sing | 1.48Å | 1.52Å | |
| C09 | N16 | sing | 1.34Å | 1.42Å | |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| N06 | HN06 | sing | 0.97Å | 1.00Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | S04 | 115.8° | 109.5° |
| C01 | C02 | N03 | 178.5° | 180.0° |
| C02 | C01 | H01 | 107.8° | 109.5° |
| C02 | C01 | H01A | 107.9° | 109.5° |
| C01 | S04 | C05 | 112.3° | 100.0° |
| S04 | C01 | H01 | 107.9° | 109.4° |
| S04 | C01 | H01A | 107.9° | 109.5° |
| S04 | C05 | N06 | 114.8° | 119.3° |
| S04 | C05 | N16 | 118.9° | 119.3° |
| N06 | C05 | N16 | 126.3° | 121.4° |
| C05 | N06 | C07 | 117.9° | 120.1° |
| C05 | N06 | HN06 | 121.1° | 119.9° |
| C05 | N16 | C09 | 119.9° | 121.2° |
| N06 | C07 | C08 | 115.2° | 118.9° |
| N06 | C07 | O17 | 117.4° | 120.6° |
| C07 | N06 | HN06 | 121.1° | 120.0° |
| C08 | C07 | O17 | 127.4° | 120.6° |
| C07 | C08 | C09 | 122.8° | 118.7° |
| C07 | C08 | H08 | 118.6° | 120.7° |
| C08 | C09 | C10 | 123.5° | 120.2° |
| C08 | C09 | N16 | 118.0° | 119.7° |
| C09 | C08 | H08 | 118.6° | 120.6° |
| C10 | C09 | N16 | 118.5° | 120.1° |
| C09 | C10 | C11 | 121.7° | 120.1° |
| C09 | C10 | C15 | 123.9° | 120.1° |
| C11 | C10 | C15 | 114.3° | 119.7° |
| C10 | C11 | C12 | 122.6° | 119.9° |
| C10 | C11 | H11 | 118.7° | 120.0° |
| C10 | C15 | C14 | 123.0° | 119.9° |
| C10 | C15 | H15 | 118.5° | 120.0° |
| C11 | C12 | C13 | 122.0° | 120.1° |
| C12 | C11 | H11 | 118.7° | 120.1° |
| C11 | C12 | H12 | 119.0° | 120.0° |
| C12 | C13 | C14 | 117.3° | 120.3° |
| C13 | C12 | H12 | 119.0° | 119.9° |
| C12 | C13 | H13 | 121.3° | 119.8° |
| C13 | C14 | C15 | 120.8° | 120.1° |
| C14 | C13 | H13 | 121.3° | 119.9° |
| C13 | C14 | H14 | 119.6° | 119.9° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C14 | C15 | H15 | 118.5° | 120.0° |
| H01 | C01 | H01A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | S04 | H01 | 120.9° | 120.0° |
| C02 | C01 | S04 | H01A | 120.9° | 120.1° |
| C02 | C01 | S04 | C05 | 73.4° | 180.0° |
| C02 | C01 | H01 | H01A | 117.1° | 120.0° |
| S04 | C01 | C02 | N03 | 1.9° | 0.0° |
| C01 | S04 | C05 | N06 | 169.4° | 180.0° |
| C01 | S04 | C05 | N16 | 11.8° | 0.3° |
| S04 | C01 | H01 | H01A | 117.1° | 120.0° |
| N03 | C02 | C01 | H01 | 122.8° | 120.0° |
| N03 | C02 | C01 | H01A | 119.0° | 120.0° |
| S04 | C05 | N06 | N16 | 178.7° | 179.7° |
| S04 | C05 | N06 | C07 | 179.3° | 180.0° |
| S04 | C05 | N16 | C09 | 178.9° | 179.7° |
| C05 | S04 | C01 | H01 | 165.7° | 60.0° |
| C05 | S04 | C01 | H01A | 47.5° | 59.9° |
| S04 | C05 | N06 | HN06 | 0.7° | 0.0° |
| C05 | N06 | C07 | HN06 | 180.0° | 180.0° |
| C05 | N06 | C07 | C08 | 0.2° | 0.0° |
| C05 | N06 | C07 | O17 | 179.0° | 180.0° |
| N06 | C05 | N16 | C09 | 0.3° | 0.5° |
| N16 | C05 | N06 | C07 | 0.6° | 0.3° |
| C05 | N16 | C09 | C08 | 0.5° | 0.5° |
| C05 | N16 | C09 | C10 | 178.8° | 179.7° |
| N16 | C05 | N06 | HN06 | 179.4° | 179.7° |
| N06 | C07 | C08 | O17 | 179.2° | 180.0° |
| N06 | C07 | C08 | C09 | 0.5° | 0.0° |
| N06 | C07 | C08 | H08 | 179.5° | 180.0° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 179.1° | 180.0° |
| C07 | C08 | C09 | N16 | 0.9° | 0.2° |
| C08 | C07 | N06 | HN06 | 179.8° | 180.0° |
| O17 | C07 | C08 | C09 | 179.7° | 180.0° |
| O17 | C07 | N06 | HN06 | 0.9° | 0.0° |
| O17 | C07 | C08 | H08 | 0.3° | 0.0° |
| C08 | C09 | C10 | N16 | 178.2° | 179.8° |
| C08 | C09 | C10 | C11 | 21.3° | 180.0° |
| C08 | C09 | C10 | C15 | 161.9° | 0.2° |
| C09 | C10 | C11 | C15 | 177.1° | 179.8° |
| C09 | C10 | C11 | C12 | 178.6° | 180.0° |
| C09 | C10 | C15 | C14 | 178.7° | 179.7° |
| C10 | C09 | C08 | H08 | 0.9° | 0.0° |
| C09 | C10 | C11 | H11 | 1.4° | 0.1° |
| C09 | C10 | C15 | H15 | 1.3° | 0.0° |
| N16 | C09 | C10 | C11 | 156.8° | 0.2° |
| N16 | C09 | C10 | C15 | 19.9° | 180.0° |
| N16 | C09 | C08 | H08 | 179.1° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C15 | C14 | 1.7° | 0.5° |
| C10 | C11 | C12 | H12 | 179.4° | 180.0° |
| C11 | C10 | C15 | H15 | 178.3° | 179.8° |
| C15 | C10 | C11 | C12 | 1.5° | 0.2° |
| C10 | C15 | C14 | C13 | 1.0° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.7° |
| C15 | C10 | C11 | H11 | 178.5° | 179.8° |
| C10 | C15 | C14 | H14 | 179.0° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C13 | C12 | C11 | H11 | 179.4° | 179.9° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C13 | C14 | C15 | H15 | 179.0° | 179.8° |
| C15 | C14 | C13 | H13 | 180.0° | 179.7° |
| H11 | C11 | C12 | H12 | 0.6° | 0.1° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| H14 | C14 | C15 | H15 | 1.1° | 0.0° |
