3P3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.23Å | |
| C02 | N03 | sing | 1.35Å | 1.38Å | |
| C02 | C05 | sing | 1.51Å | 1.51Å | |
| N03 | O04 | sing | 1.42Å | 1.34Å | |
| C05 | N06 | sing | 1.47Å | 1.43Å | |
| C05 | C25 | sing | 1.53Å | 1.53Å | |
| N06 | C07 | sing | 1.35Å | 1.42Å | |
| C07 | O08 | doub | 1.22Å | 1.17Å | |
| C07 | C09 | sing | 1.48Å | 1.51Å | |
| C09 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.43Å | 1.47Å | |
| C13 | C14 | doub | 1.37Å | 1.40Å | Aromatic |
| C15 | C16 | trip | 1.17Å | 1.19Å | |
| C16 | C17 | sing | 1.38Å | 1.35Å | |
| C17 | C18 | trip | 1.17Å | 1.19Å | |
| C18 | C19 | sing | 1.43Å | 1.42Å | |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | O27 | sing | 1.43Å | 1.45Å | |
| N03 | HN03 | sing | 0.97Å | 1.00Å | |
| O04 | HO04 | sing | 0.97Å | 0.95Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| N06 | HN06 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 116.5° | 120.0° |
| O01 | C02 | C05 | 125.3° | 120.0° |
| N03 | C02 | C05 | 118.1° | 120.0° |
| C02 | N03 | O04 | 111.8° | 120.0° |
| C02 | N03 | HN03 | 124.1° | 119.9° |
| C02 | C05 | N06 | 108.9° | 109.5° |
| C02 | C05 | C25 | 110.1° | 109.5° |
| C02 | C05 | H05 | 111.8° | 109.5° |
| O04 | N03 | HN03 | 124.1° | 120.1° |
| N03 | O04 | HO04 | 109.5° | 114.0° |
| N06 | C05 | C25 | 115.8° | 109.4° |
| C05 | N06 | C07 | 122.1° | 120.0° |
| N06 | C05 | H05 | 105.7° | 109.5° |
| C05 | N06 | HN06 | 118.9° | 120.0° |
| C05 | C25 | C26 | 106.5° | 109.5° |
| C05 | C25 | O27 | 108.7° | 109.5° |
| C25 | C05 | H05 | 104.4° | 109.5° |
| C05 | C25 | H25 | 112.9° | 109.5° |
| N06 | C07 | O08 | 119.8° | 120.1° |
| N06 | C07 | C09 | 118.1° | 120.0° |
| C07 | N06 | HN06 | 119.0° | 120.1° |
| O08 | C07 | C09 | 120.9° | 120.0° |
| C07 | C09 | C10 | 119.4° | 120.0° |
| C07 | C09 | C14 | 121.6° | 120.0° |
| C10 | C09 | C14 | 119.0° | 120.0° |
| C09 | C10 | C11 | 120.5° | 120.0° |
| C09 | C10 | H10 | 119.7° | 120.0° |
| C09 | C14 | C13 | 120.5° | 120.0° |
| C09 | C14 | H14 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.7° | 120.0° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C11 | C12 | C13 | 119.0° | 119.9° |
| C11 | C12 | C15 | 118.7° | 120.0° |
| C12 | C11 | H11 | 119.7° | 120.0° |
| C13 | C12 | C15 | 121.7° | 120.1° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C12 | C15 | C16 | 179.7° | 180.0° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C15 | C16 | C17 | 176.9° | 180.0° |
| C16 | C17 | C18 | 178.1° | 180.0° |
| C17 | C18 | C19 | 180.0° | 179.9° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C18 | C19 | C24 | 119.8° | 120.2° |
| C20 | C19 | C24 | 120.0° | 119.7° |
| C19 | C20 | C21 | 119.9° | 119.8° |
| C19 | C20 | H20 | 120.1° | 120.1° |
| C19 | C24 | C23 | 120.0° | 119.8° |
| C19 | C24 | H24 | 120.0° | 120.1° |
| C20 | C21 | C22 | 120.0° | 120.2° |
| C21 | C20 | H20 | 120.0° | 120.1° |
| C20 | C21 | H21 | 120.0° | 119.9° |
| C21 | C22 | C23 | 120.1° | 120.4° |
| C22 | C21 | H21 | 120.0° | 119.9° |
| C21 | C22 | H22 | 120.0° | 119.9° |
| C22 | C23 | C24 | 119.9° | 120.1° |
| C23 | C22 | H22 | 120.0° | 119.8° |
| C22 | C23 | H23 | 120.0° | 119.9° |
| C24 | C23 | H23 | 120.1° | 119.9° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C26 | C25 | O27 | 112.3° | 109.4° |
| C26 | C25 | H25 | 109.4° | 109.5° |
| C25 | C26 | H26 | 109.5° | 109.4° |
| C25 | C26 | H26A | 109.4° | 109.4° |
| C25 | C26 | H26B | 109.5° | 109.5° |
| O27 | C25 | H25 | 107.2° | 109.5° |
| C25 | O27 | HO27 | 109.5° | 114.0° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C05 | 175.4° | 179.7° |
| O01 | C02 | N03 | O04 | 4.0° | 4.6° |
| O01 | C02 | C05 | N06 | 55.2° | 27.5° |
| O01 | C02 | C05 | C25 | 72.8° | 92.5° |
| O01 | C02 | N03 | HN03 | 176.0° | 175.4° |
| O01 | C02 | C05 | H05 | 171.7° | 147.5° |
| C02 | N03 | O04 | HN03 | 180.0° | 180.0° |
| N03 | C02 | C05 | N06 | 119.7° | 152.3° |
| N03 | C02 | C05 | C25 | 112.3° | 87.8° |
| C02 | N03 | O04 | HO04 | 2.0° | 180.0° |
| N03 | C02 | C05 | H05 | 3.3° | 32.2° |
| C05 | C02 | N03 | O04 | 179.4° | 175.7° |
| C02 | C05 | N06 | C25 | 124.7° | 120.0° |
| C02 | C05 | N06 | H05 | 120.3° | 120.1° |
| C02 | C05 | C25 | H05 | 120.2° | 120.0° |
| C02 | C05 | N06 | C07 | 140.4° | 155.0° |
| C02 | C05 | C25 | C26 | 72.9° | 64.6° |
| C02 | C05 | C25 | O27 | 48.3° | 175.4° |
| C05 | C02 | N03 | HN03 | 0.6° | 4.3° |
| C02 | C05 | N06 | HN06 | 39.6° | 25.0° |
| C02 | C05 | C25 | H25 | 167.1° | 55.4° |
| N06 | C05 | C25 | H05 | 115.7° | 120.0° |
| C05 | N06 | C07 | HN06 | 180.0° | 179.9° |
| C05 | N06 | C07 | O08 | 9.6° | 0.1° |
| C05 | N06 | C07 | C09 | 177.0° | 180.0° |
| N06 | C05 | C25 | C26 | 51.2° | 175.4° |
| N06 | C05 | C25 | O27 | 172.4° | 55.4° |
| N06 | C05 | C25 | H25 | 68.8° | 64.6° |
| C25 | C05 | N06 | C07 | 94.9° | 85.1° |
| C05 | C25 | C26 | O27 | 118.9° | 120.0° |
| C05 | C25 | C26 | H25 | 122.3° | 120.0° |
| C05 | C25 | O27 | H25 | 122.3° | 120.0° |
| C25 | C05 | N06 | HN06 | 85.1° | 95.0° |
| C05 | C25 | C26 | H26 | 180.0° | 54.1° |
| C05 | C25 | C26 | H26A | 60.0° | 174.0° |
| C05 | C25 | C26 | H26B | 60.0° | 66.0° |
| C05 | C25 | O27 | HO27 | 180.0° | 60.1° |
| N06 | C07 | O08 | C09 | 167.0° | 179.9° |
| N06 | C07 | C09 | C10 | 5.3° | 180.0° |
| N06 | C07 | C09 | C14 | 171.2° | 0.4° |
| C07 | N06 | C05 | H05 | 20.1° | 34.9° |
| O08 | C07 | C09 | C10 | 172.5° | 0.1° |
| O08 | C07 | C09 | C14 | 4.0° | 179.8° |
| O08 | C07 | N06 | HN06 | 170.4° | 180.0° |
| C07 | C09 | C10 | C14 | 176.6° | 179.6° |
| C07 | C09 | C10 | C11 | 175.1° | 180.0° |
| C07 | C09 | C14 | C13 | 175.0° | 179.8° |
| C09 | C07 | N06 | HN06 | 3.0° | 0.1° |
| C07 | C09 | C10 | H10 | 4.9° | 0.1° |
| C07 | C09 | C14 | H14 | 5.0° | 0.1° |
| C09 | C10 | C11 | H10 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.7° | 0.1° |
| C10 | C09 | C14 | C13 | 1.5° | 0.6° |
| C09 | C10 | C11 | H11 | 179.3° | 180.0° |
| C10 | C09 | C14 | H14 | 178.5° | 179.7° |
| C14 | C09 | C10 | C11 | 1.5° | 0.3° |
| C09 | C14 | C13 | C12 | 0.7° | 0.5° |
| C09 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C09 | C10 | H10 | 178.5° | 179.8° |
| C09 | C14 | C13 | H13 | 179.3° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | C15 | 171.0° | 180.0° |
| C11 | C12 | C13 | C15 | 170.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.2° |
| C11 | C12 | C15 | C16 | 72.0° | 114.0° |
| C12 | C11 | C10 | H10 | 179.3° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C13 | C12 | C15 | C16 | 98.8° | 66.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.2° | 179.8° |
| C15 | C12 | C13 | C14 | 170.8° | 179.8° |
| C12 | C15 | C16 | C17 | 4.4° | 114.5° |
| C15 | C12 | C11 | H11 | 9.0° | 0.0° |
| C15 | C12 | C13 | H13 | 9.2° | 0.0° |
| C15 | C16 | C17 | C18 | 0.6° | 52.5° |
| C16 | C17 | C18 | C19 | 151.6° | 153.3° |
| C17 | C18 | C19 | C20 | 159.8° | 105.7° |
| C17 | C18 | C19 | C24 | 20.1° | 74.0° |
| C18 | C19 | C20 | C24 | 179.8° | 179.8° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C18 | C19 | C24 | C23 | 179.9° | 179.7° |
| C18 | C19 | C20 | H20 | 0.1° | 0.0° |
| C18 | C19 | C24 | H24 | 0.1° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C24 | C23 | 0.0° | 0.5° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C19 | C24 | H24 | 180.0° | 179.7° |
| C24 | C19 | C20 | C21 | 0.0° | 0.2° |
| C19 | C24 | C23 | C22 | 0.0° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.8° |
| C24 | C19 | C20 | H20 | 180.0° | 179.8° |
| C19 | C24 | C23 | H23 | 180.0° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.2° |
| C22 | C21 | C20 | H20 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C23 | C22 | C21 | H21 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 180.0° | 179.7° |
| C24 | C23 | C22 | H22 | 180.0° | 179.7° |
| C26 | C25 | O27 | H25 | 120.1° | 120.0° |
| C26 | C25 | C05 | H05 | 166.9° | 55.4° |
| C25 | C26 | H26 | H26A | 120.0° | 119.9° |
| C25 | C26 | H26 | H26B | 120.0° | 120.0° |
| C25 | C26 | H26A | H26B | 120.0° | 120.0° |
| C26 | C25 | O27 | HO27 | 62.5° | 179.9° |
| O27 | C25 | C05 | H05 | 71.9° | 64.5° |
| O27 | C25 | C26 | H26 | 61.2° | 65.9° |
| O27 | C25 | C26 | H26A | 178.8° | 54.0° |
| O27 | C25 | C26 | H26B | 58.9° | 174.1° |
| HN03 | N03 | O04 | HO04 | 178.0° | 0.0° |
| H05 | C05 | N06 | HN06 | 159.9° | 145.0° |
| H05 | C05 | C25 | H25 | 46.9° | 175.4° |
| H10 | C10 | C11 | H11 | 0.7° | 0.1° |
| H13 | C13 | C14 | H14 | 0.8° | 0.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| H23 | C23 | C24 | H24 | 0.0° | 0.1° |
| H25 | C25 | C26 | H26 | 57.7° | 174.1° |
| H25 | C25 | C26 | H26A | 62.3° | 66.0° |
| H25 | C25 | C26 | H26B | 177.7° | 54.1° |
| H25 | C25 | O27 | HO27 | 57.7° | 59.9° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
