J8Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C20 | sing | 1.53Å | 1.55Å | |
| C3 | O4 | sing | 1.43Å | 1.43Å | |
| O4 | P7 | sing | 1.61Å | 1.63Å | |
| C5 | O6 | doub | 1.22Å | 1.21Å | |
| C5 | C11 | sing | 1.47Å | 1.46Å | |
| P7 | O8 | doub | 1.57Å | 1.48Å | |
| P7 | O9 | sing | 1.57Å | 1.61Å | |
| P7 | O10 | sing | 1.57Å | 1.60Å | |
| C11 | C12 | doub | 1.34Å | 1.35Å | Aromatic |
| C11 | S15 | sing | 1.75Å | 1.79Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C16 | sing | 1.42Å | 1.41Å | Aromatic |
| C14 | S15 | sing | 1.76Å | 1.77Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
| C20 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.53Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 120.4° | 120.0° |
| N1 | C2 | C3 | 109.4° | 109.5° |
| N1 | C2 | C20 | 105.0° | 109.5° |
| C2 | N1 | HN1 | 119.8° | 120.0° |
| N1 | C2 | H2 | 111.4° | 109.5° |
| N1 | C5 | O6 | 122.2° | 120.1° |
| N1 | C5 | C11 | 116.4° | 120.0° |
| C5 | N1 | HN1 | 119.8° | 120.0° |
| C3 | C2 | C20 | 106.4° | 109.5° |
| C2 | C3 | O4 | 108.2° | 109.5° |
| C3 | C2 | H2 | 110.1° | 109.5° |
| C2 | C3 | H3 | 109.9° | 109.5° |
| C2 | C3 | H3A | 109.9° | 109.5° |
| C2 | C20 | C22 | 113.6° | 109.4° |
| C20 | C2 | H2 | 114.2° | 109.5° |
| C2 | C20 | H20 | 108.1° | 109.5° |
| C2 | C20 | H20A | 108.1° | 109.5° |
| C3 | O4 | P7 | 106.5° | 123.0° |
| O4 | C3 | H3 | 109.9° | 109.5° |
| O4 | C3 | H3A | 109.9° | 109.5° |
| O4 | P7 | O8 | 107.8° | 109.5° |
| O4 | P7 | O9 | 108.7° | 109.4° |
| O4 | P7 | O10 | 108.7° | 109.5° |
| O6 | C5 | C11 | 120.7° | 120.0° |
| C5 | C11 | C12 | 131.0° | 124.6° |
| C5 | C11 | S15 | 125.1° | 124.7° |
| O8 | P7 | O9 | 109.4° | 109.5° |
| O8 | P7 | O10 | 112.5° | 109.5° |
| O9 | P7 | O10 | 109.6° | 109.5° |
| C12 | C11 | S15 | 103.9° | 110.7° |
| C11 | C12 | C13 | 119.1° | 115.6° |
| C11 | C12 | H12 | 120.4° | 122.2° |
| C11 | S15 | C14 | 97.8° | 91.6° |
| C12 | C13 | C14 | 115.7° | 112.6° |
| C12 | C13 | C16 | 127.7° | 128.8° |
| C13 | C12 | H12 | 120.5° | 122.2° |
| C14 | C13 | C16 | 116.6° | 118.6° |
| C13 | C14 | S15 | 103.5° | 109.6° |
| C13 | C14 | C19 | 122.7° | 119.9° |
| C13 | C16 | C17 | 120.2° | 120.5° |
| C13 | C16 | H16 | 119.9° | 119.7° |
| S15 | C14 | C19 | 133.7° | 130.5° |
| C14 | C19 | C18 | 118.8° | 120.1° |
| C14 | C19 | H19 | 120.6° | 120.0° |
| C16 | C17 | C18 | 121.9° | 120.7° |
| C17 | C16 | H16 | 119.9° | 119.8° |
| C16 | C17 | H17 | 119.1° | 119.7° |
| C17 | C18 | C19 | 119.7° | 120.2° |
| C18 | C17 | H17 | 119.1° | 119.7° |
| C17 | C18 | H18 | 120.2° | 119.9° |
| C19 | C18 | H18 | 120.2° | 119.9° |
| C18 | C19 | H19 | 120.6° | 119.9° |
| C20 | C22 | C21 | 121.6° | 120.0° |
| C20 | C22 | C23 | 119.8° | 120.0° |
| C22 | C20 | H20 | 108.1° | 109.5° |
| C22 | C20 | H20A | 108.1° | 109.5° |
| C22 | C21 | C26 | 120.8° | 120.0° |
| C21 | C22 | C23 | 118.6° | 120.1° |
| C22 | C21 | H21 | 119.6° | 120.0° |
| C21 | C26 | C25 | 120.1° | 120.0° |
| C26 | C21 | H21 | 119.6° | 120.0° |
| C21 | C26 | H26 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.6° | 119.9° |
| C22 | C23 | H23 | 119.7° | 120.1° |
| C23 | C24 | C25 | 120.7° | 120.1° |
| C23 | C24 | C27 | 120.0° | 120.0° |
| C24 | C23 | H23 | 119.7° | 120.0° |
| C25 | C24 | C27 | 119.2° | 119.9° |
| C24 | C25 | C26 | 119.1° | 120.0° |
| C24 | C25 | H25 | 120.5° | 120.1° |
| C24 | C27 | H27 | 109.5° | 109.5° |
| C24 | C27 | H27A | 109.5° | 109.5° |
| C24 | C27 | H27B | 109.5° | 109.4° |
| C26 | C25 | H25 | 120.4° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| H3 | C3 | H3A | 109.0° | 109.5° |
| H20 | C20 | H20A | 110.8° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.4° | 109.4° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C5 | HN1 | 180.0° | 179.7° |
| N1 | C2 | C3 | C20 | 113.0° | 120.0° |
| N1 | C2 | C3 | H2 | 122.8° | 120.0° |
| N1 | C2 | C20 | H2 | 122.3° | 120.0° |
| N1 | C2 | C3 | O4 | 158.1° | 65.0° |
| C2 | N1 | C5 | O6 | 1.1° | 0.0° |
| C2 | N1 | C5 | C11 | 171.5° | 180.0° |
| N1 | C2 | C20 | C22 | 69.2° | 65.0° |
| N1 | C2 | C3 | H3 | 81.9° | 175.0° |
| N1 | C2 | C3 | H3A | 38.1° | 55.0° |
| N1 | C2 | C20 | H20 | 170.8° | 175.0° |
| N1 | C2 | C20 | H20A | 50.8° | 55.0° |
| C5 | N1 | C2 | C3 | 134.7° | 85.0° |
| C5 | N1 | C2 | C20 | 111.4° | 155.0° |
| N1 | C5 | O6 | C11 | 170.0° | 180.0° |
| N1 | C5 | C11 | C12 | 29.2° | 180.0° |
| N1 | C5 | C11 | S15 | 150.9° | 0.4° |
| C5 | N1 | C2 | H2 | 12.7° | 35.0° |
| C3 | C2 | C20 | H2 | 121.7° | 120.0° |
| C2 | C3 | O4 | H3 | 120.0° | 120.0° |
| C2 | C3 | O4 | H3A | 120.0° | 120.0° |
| C2 | C3 | O4 | P7 | 119.1° | 180.0° |
| C3 | C2 | C20 | C22 | 174.9° | 175.0° |
| C3 | C2 | N1 | HN1 | 45.3° | 95.3° |
| C2 | C3 | H3 | H3A | 120.5° | 120.0° |
| C3 | C2 | C20 | H20 | 54.9° | 55.0° |
| C3 | C2 | C20 | H20A | 65.2° | 65.0° |
| C20 | C2 | C3 | O4 | 45.2° | 55.0° |
| C2 | C20 | C22 | H20 | 120.0° | 120.0° |
| C2 | C20 | C22 | H20A | 120.0° | 120.0° |
| C2 | C20 | C22 | C21 | 81.1° | 90.0° |
| C2 | C20 | C22 | C23 | 98.3° | 90.1° |
| C20 | C2 | N1 | HN1 | 68.6° | 24.7° |
| C20 | C2 | C3 | H3 | 165.2° | 65.0° |
| C20 | C2 | C3 | H3A | 74.8° | 175.0° |
| C2 | C20 | H20 | H20A | 118.3° | 120.0° |
| C3 | O4 | P7 | O8 | 79.2° | 55.0° |
| C3 | O4 | P7 | O9 | 162.3° | 65.0° |
| C3 | O4 | P7 | O10 | 43.0° | 175.0° |
| O4 | C3 | C2 | H2 | 79.1° | 175.0° |
| O4 | C3 | H3 | H3A | 120.5° | 120.0° |
| O4 | P7 | O8 | O9 | 118.0° | 119.9° |
| O4 | P7 | O8 | O10 | 119.9° | 120.0° |
| O4 | P7 | O9 | O10 | 118.7° | 120.0° |
| P7 | O4 | C3 | H3 | 0.9° | 60.0° |
| P7 | O4 | C3 | H3A | 120.9° | 60.0° |
| O6 | C5 | C11 | C12 | 160.2° | 0.0° |
| O6 | C5 | C11 | S15 | 19.7° | 179.7° |
| O6 | C5 | N1 | HN1 | 178.9° | 179.7° |
| C5 | C11 | C12 | S15 | 179.9° | 179.7° |
| C5 | C11 | C12 | C13 | 179.3° | 180.0° |
| C5 | C11 | S15 | C14 | 179.5° | 179.9° |
| C11 | C5 | N1 | HN1 | 8.5° | 0.3° |
| C5 | C11 | C12 | H12 | 0.6° | 0.0° |
| O8 | P7 | O9 | O10 | 123.8° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C11 | C12 | C13 | C16 | 179.5° | 180.0° |
| C12 | C11 | S15 | C14 | 0.4° | 0.4° |
| S15 | C11 | C12 | C13 | 0.6° | 0.3° |
| C11 | S15 | C14 | C13 | 0.1° | 0.4° |
| C11 | S15 | C14 | C19 | 177.4° | 180.0° |
| S15 | C11 | C12 | H12 | 179.4° | 179.7° |
| C12 | C13 | C14 | C16 | 180.0° | 180.0° |
| C12 | C13 | C14 | S15 | 0.2° | 0.3° |
| C12 | C13 | C14 | C19 | 177.5° | 180.0° |
| C12 | C13 | C16 | C17 | 177.3° | 180.0° |
| C12 | C13 | C16 | H16 | 2.7° | 0.0° |
| C13 | C14 | S15 | C19 | 177.2° | 179.6° |
| C14 | C13 | C16 | C17 | 2.7° | 0.0° |
| C13 | C14 | C19 | C18 | 2.2° | 0.1° |
| C14 | C13 | C12 | H12 | 179.5° | 180.0° |
| C14 | C13 | C16 | H16 | 177.3° | 180.0° |
| C13 | C14 | C19 | H19 | 177.8° | 180.0° |
| C16 | C13 | C14 | S15 | 179.9° | 179.7° |
| C16 | C13 | C14 | C19 | 2.5° | 0.1° |
| C13 | C16 | C17 | H16 | 180.0° | 180.0° |
| C13 | C16 | C17 | C18 | 2.7° | 0.0° |
| C16 | C13 | C12 | H12 | 0.5° | 0.0° |
| C13 | C16 | C17 | H17 | 177.3° | 179.9° |
| S15 | C14 | C19 | C18 | 179.0° | 179.7° |
| S15 | C14 | C19 | H19 | 1.0° | 0.4° |
| C14 | C19 | C18 | C17 | 1.9° | 0.1° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C14 | C19 | C18 | H18 | 178.1° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 2.2° | 0.1° |
| C16 | C17 | C18 | H18 | 177.8° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C18 | C17 | C16 | H16 | 177.3° | 180.0° |
| C17 | C18 | C19 | H19 | 178.1° | 180.0° |
| C19 | C18 | C17 | H17 | 177.8° | 179.9° |
| C20 | C22 | C21 | C23 | 179.4° | 179.9° |
| C20 | C22 | C21 | C26 | 179.4° | 180.0° |
| C20 | C22 | C23 | C24 | 179.9° | 180.0° |
| C22 | C20 | C2 | H2 | 53.2° | 55.0° |
| C22 | C20 | H20 | H20A | 118.3° | 120.0° |
| C20 | C22 | C21 | H21 | 0.6° | 0.2° |
| C20 | C22 | C23 | H23 | 0.1° | 0.0° |
| C22 | C21 | C26 | H21 | 180.0° | 179.7° |
| C21 | C22 | C23 | C24 | 0.5° | 0.1° |
| C22 | C21 | C26 | C25 | 1.2° | 0.1° |
| C21 | C22 | C20 | H20 | 158.9° | 30.0° |
| C21 | C22 | C20 | H20A | 38.9° | 150.0° |
| C21 | C22 | C23 | H23 | 179.5° | 180.0° |
| C22 | C21 | C26 | H26 | 178.8° | 180.0° |
| C26 | C21 | C22 | C23 | 0.0° | 0.1° |
| C21 | C26 | C25 | C24 | 1.9° | 0.1° |
| C21 | C26 | C25 | H26 | 180.0° | 179.9° |
| C21 | C26 | C25 | H25 | 178.1° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C22 | C23 | C24 | C27 | 177.3° | 180.0° |
| C23 | C22 | C20 | H20 | 21.7° | 149.9° |
| C23 | C22 | C20 | H20A | 141.7° | 29.9° |
| C23 | C22 | C21 | H21 | 180.0° | 179.8° |
| C23 | C24 | C25 | C27 | 177.1° | 179.9° |
| C23 | C24 | C25 | C26 | 1.4° | 0.1° |
| C23 | C24 | C25 | H25 | 178.6° | 179.9° |
| C23 | C24 | C27 | H27 | 88.5° | 90.0° |
| C23 | C24 | C27 | H27A | 151.5° | 150.0° |
| C23 | C24 | C27 | H27B | 31.4° | 29.9° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C25 | C24 | C23 | H23 | 179.8° | 180.0° |
| C24 | C25 | C26 | H26 | 178.1° | 180.0° |
| C25 | C24 | C27 | H27 | 88.6° | 90.1° |
| C25 | C24 | C27 | H27A | 31.4° | 30.0° |
| C25 | C24 | C27 | H27B | 151.4° | 150.0° |
| C27 | C24 | C25 | C26 | 178.5° | 180.0° |
| C27 | C24 | C23 | H23 | 2.7° | 0.1° |
| C27 | C24 | C25 | H25 | 1.5° | 0.0° |
| C24 | C27 | H27 | H27A | 120.0° | 120.0° |
| C24 | C27 | H27 | H27B | 120.0° | 120.0° |
| C24 | C27 | H27A | H27B | 120.0° | 120.0° |
| C25 | C26 | C21 | H21 | 178.8° | 179.8° |
| HN1 | N1 | C2 | H2 | 167.3° | 144.7° |
| H2 | C2 | C3 | H3 | 40.9° | 55.0° |
| H2 | C2 | C3 | H3A | 160.9° | 65.0° |
| H2 | C2 | C20 | H20 | 66.8° | 65.0° |
| H2 | C2 | C20 | H20A | 173.1° | 175.0° |
| H16 | C16 | C17 | H17 | 2.7° | 0.1° |
| H17 | C17 | C18 | H18 | 2.2° | 0.1° |
| H18 | C18 | C19 | H19 | 1.9° | 0.0° |
| H21 | C21 | C26 | H26 | 1.2° | 0.2° |
| H25 | C25 | C26 | H26 | 1.9° | 0.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
