195
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.40Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.38Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| O1 | C7 | sing | 1.36Å | 1.40Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.41Å | 1.37Å | Aromatic |
| C9 | C14 | sing | 1.48Å | 1.46Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.46Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | O2 | doub | 1.22Å | 1.35Å | |
| C13 | O3 | sing | 1.35Å | 1.19Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C14 | O4 | doub | 1.35Å | 1.36Å | |
| C14 | O5 | sing | 1.21Å | 1.19Å | |
| O5 | HO5 | sing | 7.81Å | 0.95Å | |
| N1 | C15 | sing | 1.35Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C15 | C16 | sing | 1.48Å | 1.47Å | |
| C15 | O6 | doub | 1.22Å | 1.22Å | |
| C16 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | N4 | sing | 1.48Å | 1.46Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| N4 | O7 | doub | 1.22Å | 1.19Å | |
| N4 | O8 | sing | 1.22Å | 1.35Å | |
| N2 | C22 | sing | 1.35Å | 1.35Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C22 | O9 | doub | 1.22Å | 1.23Å | |
| C22 | C23 | sing | 1.48Å | 1.49Å | |
| C23 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | N3 | sing | 1.48Å | 1.47Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| N3 | O10 | sing | 1.22Å | 1.19Å | |
| N3 | O11 | doub | 1.22Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.2° | 119.9° |
| C2 | C1 | O1 | 118.3° | 120.0° |
| C1 | C2 | C3 | 120.3° | 119.9° |
| C1 | C2 | N1 | 118.8° | 120.1° |
| C6 | C1 | O1 | 121.3° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.1° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C1 | O1 | C7 | 114.2° | 106.8° |
| C3 | C2 | N1 | 120.7° | 120.0° |
| C2 | C3 | C4 | 119.9° | 119.9° |
| C2 | C3 | H3 | 120.3° | 120.1° |
| C2 | N1 | C15 | 117.9° | 120.0° |
| C2 | N1 | HN1 | 121.5° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | N2 | 119.6° | 120.0° |
| C5 | C4 | N2 | 120.7° | 119.9° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C4 | C5 | H5 | 120.3° | 119.9° |
| C4 | N2 | C22 | 120.4° | 120.0° |
| C4 | N2 | HN2 | 120.8° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | H6 | 120.2° | 119.9° |
| O1 | C7 | C8 | 119.2° | 119.9° |
| O1 | C7 | C12 | 120.9° | 119.8° |
| C8 | C7 | C12 | 119.4° | 120.3° |
| C7 | C8 | C9 | 120.3° | 119.9° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C7 | C12 | C11 | 119.8° | 120.4° |
| C7 | C12 | H12 | 119.8° | 119.8° |
| C9 | C8 | H8 | 119.9° | 120.1° |
| C8 | C9 | C10 | 120.3° | 119.7° |
| C8 | C9 | C14 | 120.3° | 120.2° |
| C10 | C9 | C14 | 119.4° | 120.1° |
| C9 | C10 | C11 | 119.9° | 119.7° |
| C9 | C10 | C13 | 119.4° | 120.2° |
| C9 | C14 | O4 | 114.9° | 120.0° |
| C9 | C14 | O5 | 121.3° | 120.0° |
| C11 | C10 | C13 | 120.7° | 120.2° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C10 | C11 | H11 | 119.7° | 119.9° |
| C10 | C13 | O2 | 115.6° | 120.0° |
| C10 | C13 | O3 | 120.7° | 120.0° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.3° | 119.8° |
| O2 | C13 | O3 | 123.7° | 120.0° |
| C13 | O3 | HO3 | 120.8° | 120.0° |
| O4 | C14 | O5 | 123.8° | 120.0° |
| C14 | O5 | HO5 | 121.3° | 24.5° |
| C15 | N1 | HN1 | 120.6° | 120.0° |
| N1 | C15 | C16 | 116.8° | 120.0° |
| N1 | C15 | O6 | 120.5° | 120.0° |
| C16 | C15 | O6 | 122.7° | 120.0° |
| C15 | C16 | C17 | 118.7° | 120.1° |
| C15 | C16 | C21 | 121.5° | 120.1° |
| C17 | C16 | C21 | 119.7° | 119.7° |
| C16 | C17 | C18 | 120.4° | 119.8° |
| C16 | C17 | H17 | 119.8° | 120.1° |
| C16 | C21 | C20 | 119.9° | 119.8° |
| C16 | C21 | H21 | 120.1° | 120.1° |
| C18 | C17 | H17 | 119.8° | 120.1° |
| C17 | C18 | C19 | 120.1° | 120.1° |
| C17 | C18 | N4 | 119.5° | 119.9° |
| C19 | C18 | N4 | 120.4° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.3° |
| C18 | C19 | H19 | 119.9° | 119.9° |
| C18 | N4 | O7 | 121.3° | 119.9° |
| C18 | N4 | O8 | 114.8° | 120.0° |
| C20 | C19 | H19 | 120.3° | 119.8° |
| C19 | C20 | C21 | 120.0° | 120.1° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.0° | 119.9° |
| C20 | C21 | H21 | 120.0° | 120.1° |
| O7 | N4 | O8 | 123.9° | 120.0° |
| C22 | N2 | HN2 | 118.8° | 120.0° |
| N2 | C22 | O9 | 121.6° | 120.0° |
| N2 | C22 | C23 | 115.2° | 120.0° |
| O9 | C22 | C23 | 123.3° | 120.0° |
| C22 | C23 | C24 | 120.8° | 120.2° |
| C22 | C23 | C28 | 119.6° | 120.2° |
| C24 | C23 | C28 | 119.6° | 119.7° |
| C23 | C24 | C25 | 120.0° | 119.9° |
| C23 | C24 | H24 | 119.7° | 120.0° |
| C23 | C28 | C27 | 120.0° | 119.9° |
| C23 | C28 | H28 | 119.7° | 120.1° |
| C25 | C24 | H24 | 120.3° | 120.1° |
| C24 | C25 | C26 | 119.9° | 120.1° |
| C24 | C25 | N3 | 120.8° | 120.0° |
| C26 | C25 | N3 | 119.3° | 119.9° |
| C25 | C26 | C27 | 120.2° | 120.3° |
| C25 | C26 | H26 | 119.7° | 119.9° |
| C25 | N3 | O10 | 121.4° | 120.0° |
| C25 | N3 | O11 | 114.9° | 120.0° |
| C27 | C26 | H26 | 120.2° | 119.8° |
| C26 | C27 | C28 | 120.3° | 120.1° |
| C26 | C27 | H27 | 119.5° | 119.9° |
| C28 | C27 | H27 | 120.2° | 120.0° |
| C27 | C28 | H28 | 120.2° | 120.0° |
| O10 | N3 | O11 | 123.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 176.1° | 179.8° |
| C1 | C2 | C3 | N1 | 175.9° | 179.4° |
| C1 | C2 | C3 | C4 | 0.2° | 0.6° |
| C1 | C2 | C3 | H3 | 179.7° | 179.7° |
| C2 | C1 | C6 | C5 | 1.0° | 0.2° |
| C2 | C1 | C6 | H6 | 179.0° | 179.7° |
| C2 | C1 | O1 | C7 | 161.4° | 174.7° |
| C1 | C2 | N1 | C15 | 61.3° | 150.5° |
| C1 | C2 | N1 | HN1 | 118.7° | 29.6° |
| C6 | C1 | C2 | C3 | 0.9° | 0.6° |
| C6 | C1 | C2 | N1 | 175.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C6 | C1 | O1 | C7 | 22.4° | 5.5° |
| O1 | C1 | C2 | C3 | 175.4° | 179.7° |
| O1 | C1 | C2 | N1 | 8.7° | 0.3° |
| O1 | C1 | C6 | C5 | 175.2° | 180.0° |
| O1 | C1 | C6 | H6 | 4.8° | 0.0° |
| C1 | O1 | C7 | C8 | 130.3° | 83.9° |
| C1 | O1 | C7 | C12 | 58.0° | 96.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.3° |
| C2 | C3 | C4 | N2 | 179.1° | 179.7° |
| C3 | C2 | N1 | C15 | 114.6° | 28.9° |
| C3 | C2 | N1 | HN1 | 65.4° | 151.0° |
| N1 | C2 | C3 | C4 | 175.6° | 180.0° |
| N1 | C2 | C3 | H3 | 4.4° | 0.3° |
| C2 | N1 | C15 | HN1 | 180.0° | 179.9° |
| C2 | N1 | C15 | C16 | 172.3° | 173.9° |
| C2 | N1 | C15 | O6 | 7.2° | 6.1° |
| C3 | C4 | C5 | N2 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C3 | C4 | N2 | C22 | 162.5° | 36.0° |
| C3 | C4 | N2 | HN2 | 17.5° | 144.0° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | N2 | 0.9° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| C5 | C4 | N2 | C22 | 17.0° | 144.0° |
| C5 | C4 | N2 | HN2 | 163.1° | 36.0° |
| N2 | C4 | C5 | C6 | 179.2° | 180.0° |
| N2 | C4 | C5 | H5 | 0.8° | 0.1° |
| C4 | N2 | C22 | HN2 | 180.0° | 180.0° |
| C4 | N2 | C22 | O9 | 2.7° | 0.0° |
| C4 | N2 | C22 | C23 | 177.3° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| O1 | C7 | C8 | C12 | 171.9° | 180.0° |
| O1 | C7 | C8 | C9 | 170.9° | 179.7° |
| O1 | C7 | C8 | H8 | 9.1° | 0.0° |
| O1 | C7 | C12 | C11 | 170.4° | 180.0° |
| O1 | C7 | C12 | H12 | 9.6° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.6° | 0.6° |
| C7 | C8 | C9 | C14 | 177.5° | 180.0° |
| C8 | C7 | C12 | C11 | 1.3° | 0.0° |
| C8 | C7 | C12 | H12 | 178.7° | 179.9° |
| C12 | C7 | C8 | C9 | 1.0° | 0.3° |
| C12 | C7 | C8 | H8 | 179.1° | 180.0° |
| C7 | C12 | C11 | C10 | 0.2° | 0.1° |
| C7 | C12 | C11 | H12 | 180.0° | 179.9° |
| C7 | C12 | C11 | H11 | 179.9° | 180.0° |
| C8 | C9 | C10 | C14 | 178.1° | 179.5° |
| C8 | C9 | C10 | C11 | 1.8° | 0.6° |
| C8 | C9 | C10 | C13 | 174.3° | 179.7° |
| C8 | C9 | C14 | O4 | 114.5° | 2.6° |
| C8 | C9 | C14 | O5 | 66.2° | 177.4° |
| H8 | C8 | C9 | C10 | 179.3° | 179.7° |
| H8 | C8 | C9 | C14 | 2.6° | 0.3° |
| C9 | C10 | C11 | C13 | 176.0° | 179.8° |
| C9 | C10 | C11 | C12 | 1.4° | 0.2° |
| C9 | C10 | C11 | H11 | 178.5° | 179.7° |
| C9 | C10 | C13 | O2 | 129.1° | 55.3° |
| C9 | C10 | C13 | O3 | 50.8° | 124.7° |
| C10 | C9 | C14 | O4 | 63.6° | 177.9° |
| C10 | C9 | C14 | O5 | 115.7° | 2.1° |
| C14 | C9 | C10 | C11 | 176.3° | 180.0° |
| C14 | C9 | C10 | C13 | 7.6° | 0.2° |
| C9 | C14 | O4 | O5 | 179.3° | 180.0° |
| C9 | C14 | O5 | HO5 | 179.9° | 52.6° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C13 | O2 | 54.8° | 124.9° |
| C11 | C10 | C13 | O3 | 125.2° | 55.1° |
| C13 | C10 | C11 | C12 | 174.6° | 180.0° |
| C13 | C10 | C11 | H11 | 5.4° | 0.1° |
| C10 | C13 | O2 | O3 | 179.9° | 180.0° |
| C10 | C13 | O3 | HO3 | 180.0° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| O2 | C13 | O3 | HO3 | 0.0° | 0.0° |
| O4 | C14 | O5 | HO5 | 0.8° | 127.4° |
| N1 | C15 | C16 | O6 | 179.5° | 180.0° |
| N1 | C15 | C16 | C17 | 155.2° | 179.7° |
| N1 | C15 | C16 | C21 | 29.0° | 0.0° |
| HN1 | N1 | C15 | C16 | 7.6° | 6.0° |
| HN1 | N1 | C15 | O6 | 172.8° | 174.0° |
| C15 | C16 | C17 | C21 | 175.8° | 179.8° |
| C15 | C16 | C17 | C18 | 175.3° | 179.7° |
| C15 | C16 | C17 | H17 | 4.7° | 0.3° |
| C15 | C16 | C21 | C20 | 175.5° | 180.0° |
| C15 | C16 | C21 | H21 | 4.5° | 0.0° |
| O6 | C15 | C16 | C17 | 25.2° | 0.3° |
| O6 | C15 | C16 | C21 | 150.5° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.4° |
| C16 | C17 | C18 | C19 | 0.3° | 0.7° |
| C16 | C17 | C18 | N4 | 178.5° | 179.7° |
| C17 | C16 | C21 | C20 | 0.3° | 0.2° |
| C17 | C16 | C21 | H21 | 179.7° | 179.7° |
| C21 | C16 | C17 | C18 | 0.5° | 0.6° |
| C21 | C16 | C17 | H17 | 179.5° | 180.0° |
| C16 | C21 | C20 | C19 | 0.2° | 0.0° |
| C16 | C21 | C20 | H21 | 180.0° | 179.9° |
| C16 | C21 | C20 | H20 | 179.7° | 180.0° |
| C17 | C18 | C19 | N4 | 178.7° | 179.7° |
| C17 | C18 | C19 | C20 | 0.2° | 0.4° |
| C17 | C18 | C19 | H19 | 179.8° | 179.7° |
| C17 | C18 | N4 | O7 | 176.1° | 179.7° |
| C17 | C18 | N4 | O8 | 4.0° | 0.2° |
| H17 | C17 | C18 | C19 | 179.7° | 179.9° |
| H17 | C17 | C18 | N4 | 1.5° | 0.3° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.5° | 0.0° |
| C18 | C19 | C20 | H20 | 179.5° | 179.9° |
| C19 | C18 | N4 | O7 | 5.2° | 0.0° |
| C19 | C18 | N4 | O8 | 174.8° | 179.9° |
| N4 | C18 | C19 | C20 | 179.0° | 179.9° |
| N4 | C18 | C19 | H19 | 1.1° | 0.0° |
| C18 | N4 | O7 | O8 | 179.9° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| H19 | C19 | C20 | C21 | 179.5° | 179.9° |
| H19 | C19 | C20 | H20 | 0.5° | 0.0° |
| H20 | C20 | C21 | H21 | 0.3° | 0.1° |
| N2 | C22 | O9 | C23 | 180.0° | 180.0° |
| N2 | C22 | C23 | C24 | 14.3° | 179.7° |
| N2 | C22 | C23 | C28 | 167.8° | 0.0° |
| HN2 | N2 | C22 | O9 | 177.3° | 180.0° |
| HN2 | N2 | C22 | C23 | 2.7° | 0.0° |
| O9 | C22 | C23 | C24 | 165.6° | 0.2° |
| O9 | C22 | C23 | C28 | 12.2° | 180.0° |
| C22 | C23 | C24 | C28 | 177.9° | 179.8° |
| C22 | C23 | C24 | C25 | 177.7° | 179.7° |
| C22 | C23 | C24 | H24 | 2.3° | 0.3° |
| C22 | C23 | C28 | C27 | 177.8° | 180.0° |
| C22 | C23 | C28 | H28 | 2.3° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.3° |
| C23 | C24 | C25 | C26 | 0.1° | 0.6° |
| C23 | C24 | C25 | N3 | 179.3° | 179.7° |
| C24 | C23 | C28 | C27 | 0.2° | 0.3° |
| C24 | C23 | C28 | H28 | 179.8° | 179.8° |
| C28 | C23 | C24 | C25 | 0.2° | 0.6° |
| C28 | C23 | C24 | H24 | 179.8° | 179.9° |
| C23 | C28 | C27 | C26 | 0.1° | 0.0° |
| C23 | C28 | C27 | H28 | 179.9° | 180.0° |
| C23 | C28 | C27 | H27 | 179.8° | 180.0° |
| C24 | C25 | C26 | N3 | 179.2° | 179.6° |
| C24 | C25 | C26 | C27 | 0.4° | 0.4° |
| C24 | C25 | C26 | H26 | 179.6° | 179.7° |
| C24 | C25 | N3 | O10 | 23.5° | 179.7° |
| C24 | C25 | N3 | O11 | 156.9° | 0.3° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| H24 | C24 | C25 | N3 | 0.7° | 0.4° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.4° | 0.1° |
| C25 | C26 | C27 | H27 | 179.6° | 179.9° |
| C26 | C25 | N3 | O10 | 155.7° | 0.0° |
| C26 | C25 | N3 | O11 | 23.9° | 179.9° |
| N3 | C25 | C26 | C27 | 179.6° | 180.0° |
| N3 | C25 | C26 | H26 | 0.4° | 0.0° |
| C25 | N3 | O10 | O11 | 179.6° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | H28 | 179.9° | 180.0° |
| H26 | C26 | C27 | C28 | 179.6° | 180.0° |
| H26 | C26 | C27 | H27 | 0.4° | 0.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
