73S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| N11 | C2 | sing | 1.38Å | 1.33Å | |
| C7 | C6 | sing | 1.48Å | 1.51Å | |
| C7 | N9 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C18 | N9 | sing | 1.47Å | 1.48Å | |
| C18 | C20 | sing | 1.51Å | 1.48Å | |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.49Å | |
| C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.41Å | 1.41Å | Aromatic |
| N27 | C28 | sing | 1.35Å | 1.39Å | Aromatic |
| N27 | C25 | doub | 1.31Å | 1.34Å | Aromatic |
| C33 | C28 | doub | 1.40Å | 1.38Å | Aromatic |
| C33 | N32 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.41Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.48Å | 1.48Å | |
| C24 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | CL | sing | 1.74Å | 1.73Å | |
| C25 | N26 | sing | 1.37Å | 1.34Å | Aromatic |
| N32 | C31 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | N26 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| N9 | H6 | sing | 0.97Å | 1.00Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| N11 | H8 | sing | 0.97Å | 1.00Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| N26 | H13 | sing | 0.97Å | 1.00Å | |
| C30 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| C33 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | C6 | 121.0° | 120.0° |
| O8 | C7 | N9 | 122.0° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.1° |
| C13 | C14 | C17 | 119.8° | 120.0° |
| C14 | C13 | H3 | 119.9° | 119.9° |
| C13 | C14 | H4 | 120.1° | 120.0° |
| C13 | C12 | C15 | 120.4° | 120.3° |
| C13 | C12 | H2 | 119.8° | 119.8° |
| C12 | C13 | H3 | 119.9° | 120.0° |
| C14 | C17 | C18 | 130.1° | 132.2° |
| C14 | C17 | C16 | 120.1° | 120.3° |
| C17 | C14 | H4 | 120.1° | 120.0° |
| C12 | C15 | C16 | 119.8° | 119.9° |
| C15 | C12 | H2 | 119.8° | 119.8° |
| C12 | C15 | H5 | 120.1° | 120.1° |
| C18 | C17 | C16 | 109.6° | 107.5° |
| C17 | C18 | N9 | 115.2° | 110.1° |
| C17 | C18 | C20 | 104.7° | 106.0° |
| C17 | C18 | H9 | 107.9° | 110.2° |
| C17 | C16 | C15 | 119.6° | 119.3° |
| C17 | C16 | C19 | 107.7° | 109.4° |
| N11 | C2 | N1 | 116.8° | 119.1° |
| N11 | C2 | N3 | 117.6° | 119.2° |
| C2 | N11 | H7 | 109.5° | 120.1° |
| C2 | N11 | H8 | 109.5° | 120.0° |
| C6 | C7 | N9 | 116.8° | 120.0° |
| C7 | C6 | N1 | 111.9° | 120.5° |
| C7 | C6 | C5 | 127.0° | 120.6° |
| C7 | N9 | C18 | 122.0° | 120.0° |
| C7 | N9 | H6 | 119.0° | 120.0° |
| C2 | N1 | C6 | 117.2° | 120.7° |
| N1 | C2 | N3 | 125.6° | 121.7° |
| N1 | C6 | C5 | 121.1° | 119.0° |
| N9 | C18 | C20 | 112.6° | 110.2° |
| C18 | N9 | H6 | 119.0° | 120.0° |
| N9 | C18 | H9 | 108.1° | 110.1° |
| C18 | C20 | C19 | 109.8° | 107.5° |
| C18 | C20 | C21 | 129.2° | 132.1° |
| C20 | C18 | H9 | 108.1° | 110.2° |
| C15 | C16 | C19 | 132.7° | 131.2° |
| C16 | C15 | H5 | 120.1° | 120.0° |
| C16 | C19 | C20 | 107.9° | 109.5° |
| C16 | C19 | C24 | 133.8° | 131.2° |
| C2 | N3 | C4 | 115.7° | 121.1° |
| C6 | C5 | C4 | 117.6° | 118.4° |
| C6 | C5 | CL | 123.6° | 120.8° |
| C19 | C20 | C21 | 121.0° | 120.4° |
| C20 | C19 | C24 | 118.1° | 119.3° |
| C20 | C21 | C22 | 120.2° | 120.3° |
| C20 | C21 | H10 | 119.9° | 119.9° |
| C19 | C24 | C25 | 124.7° | 120.2° |
| C19 | C24 | C23 | 120.2° | 119.7° |
| C28 | N27 | C25 | 106.9° | 109.6° |
| N27 | C28 | C33 | 133.3° | 134.3° |
| N27 | C28 | C29 | 106.6° | 107.1° |
| N27 | C25 | C24 | 123.9° | 125.1° |
| N27 | C25 | N26 | 112.5° | 109.8° |
| C28 | C33 | N32 | 120.8° | 120.3° |
| C33 | C28 | C29 | 120.1° | 118.6° |
| C28 | C33 | H17 | 119.6° | 119.8° |
| C33 | N32 | C31 | 118.8° | 122.4° |
| N32 | C33 | H17 | 119.6° | 119.9° |
| C21 | C22 | C23 | 120.3° | 120.3° |
| C22 | C21 | H10 | 119.9° | 119.9° |
| C21 | C22 | H11 | 119.9° | 119.8° |
| C28 | C29 | N26 | 108.8° | 106.3° |
| C28 | C29 | C30 | 119.7° | 118.6° |
| C25 | C24 | C23 | 115.2° | 120.2° |
| C24 | C25 | N26 | 123.4° | 125.1° |
| C24 | C23 | C22 | 120.3° | 120.1° |
| C24 | C23 | H12 | 119.8° | 120.0° |
| N3 | C4 | C5 | 122.8° | 119.2° |
| N3 | C4 | H1 | 118.6° | 120.4° |
| C4 | C5 | CL | 118.7° | 120.8° |
| C5 | C4 | H1 | 118.6° | 120.4° |
| C25 | N26 | C29 | 105.2° | 107.2° |
| C25 | N26 | H13 | 127.4° | 126.4° |
| N32 | C31 | C30 | 124.9° | 121.3° |
| N32 | C31 | H16 | 117.5° | 119.4° |
| C23 | C22 | H11 | 119.9° | 119.9° |
| C22 | C23 | H12 | 119.9° | 119.9° |
| N26 | C29 | C30 | 131.5° | 135.0° |
| C29 | N26 | H13 | 127.4° | 126.4° |
| C29 | C30 | C31 | 115.7° | 118.8° |
| C29 | C30 | H15 | 122.1° | 120.6° |
| C31 | C30 | H15 | 122.1° | 120.6° |
| C30 | C31 | H16 | 117.6° | 119.4° |
| H7 | N11 | H8 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | C6 | N9 | 174.5° | 180.0° |
| O8 | C7 | C6 | N1 | 42.9° | 180.0° |
| O8 | C7 | N9 | C18 | 9.6° | 0.0° |
| O8 | C7 | C6 | C5 | 137.8° | 0.1° |
| O8 | C7 | N9 | H6 | 170.5° | 180.0° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C13 | C14 | C17 | H4 | 180.0° | 179.9° |
| C14 | C13 | C12 | C15 | 0.4° | 0.0° |
| C13 | C14 | C17 | C18 | 176.4° | 180.0° |
| C13 | C14 | C17 | C16 | 0.1° | 0.3° |
| C14 | C13 | C12 | H2 | 179.6° | 179.7° |
| C12 | C13 | C14 | C17 | 0.6° | 0.0° |
| C13 | C12 | C15 | H2 | 180.0° | 179.8° |
| C13 | C12 | C15 | C16 | 0.3° | 0.2° |
| C12 | C13 | C14 | H4 | 179.4° | 180.0° |
| C13 | C12 | C15 | H5 | 179.7° | 179.7° |
| C14 | C17 | C18 | C16 | 176.6° | 179.7° |
| C14 | C17 | C18 | N9 | 53.7° | 60.9° |
| C14 | C17 | C18 | C20 | 178.0° | 180.0° |
| C14 | C17 | C16 | C15 | 0.6° | 0.5° |
| C14 | C17 | C16 | C19 | 178.8° | 179.9° |
| C17 | C14 | C13 | H3 | 179.4° | 180.0° |
| C14 | C17 | C18 | H9 | 67.0° | 60.8° |
| C12 | C15 | C16 | C17 | 0.8° | 0.5° |
| C12 | C15 | C16 | H5 | 180.0° | 179.9° |
| C12 | C15 | C16 | C19 | 178.4° | 180.0° |
| C15 | C12 | C13 | H3 | 179.6° | 179.9° |
| C17 | C18 | N9 | C7 | 92.8° | 86.5° |
| C17 | C18 | N9 | C20 | 120.0° | 116.6° |
| C17 | C18 | N9 | H9 | 120.7° | 121.7° |
| C17 | C18 | C20 | H9 | 114.8° | 119.2° |
| C18 | C17 | C16 | C15 | 176.3° | 179.7° |
| C18 | C17 | C16 | C19 | 4.2° | 0.1° |
| C17 | C18 | C20 | C19 | 4.6° | 0.2° |
| C17 | C18 | C20 | C21 | 173.5° | 179.9° |
| C18 | C17 | C14 | H4 | 3.6° | 0.0° |
| C17 | C18 | N9 | H6 | 87.2° | 93.5° |
| C16 | C17 | C18 | N9 | 129.7° | 119.4° |
| C16 | C17 | C18 | C20 | 5.5° | 0.2° |
| C17 | C16 | C15 | C19 | 179.2° | 179.5° |
| C17 | C16 | C19 | C20 | 1.3° | 0.0° |
| C17 | C16 | C19 | C24 | 173.2° | 179.6° |
| C16 | C17 | C14 | H4 | 179.9° | 179.7° |
| C17 | C16 | C15 | H5 | 179.2° | 179.4° |
| C16 | C17 | C18 | H9 | 109.5° | 118.9° |
| N11 | C2 | N1 | N3 | 176.5° | 179.7° |
| N11 | C2 | N1 | C6 | 176.8° | 180.0° |
| N11 | C2 | N3 | C4 | 174.0° | 179.7° |
| C2 | N11 | H7 | H8 | 120.1° | 180.0° |
| C7 | C6 | N1 | C2 | 176.2° | 180.0° |
| C7 | C6 | N1 | C5 | 179.4° | 179.9° |
| C6 | C7 | N9 | C18 | 164.9° | 180.0° |
| C7 | C6 | C5 | C4 | 176.1° | 180.0° |
| C7 | C6 | C5 | CL | 8.8° | 0.1° |
| C6 | C7 | N9 | H6 | 15.1° | 0.1° |
| N9 | C7 | C6 | N1 | 131.7° | 0.0° |
| C7 | N9 | C18 | H6 | 180.0° | 180.0° |
| C7 | N9 | C18 | C20 | 147.2° | 156.9° |
| N9 | C7 | C6 | C5 | 47.7° | 180.0° |
| C7 | N9 | C18 | H9 | 27.8° | 35.2° |
| C2 | N1 | C6 | C5 | 3.2° | 0.1° |
| N1 | C2 | N3 | C4 | 2.5° | 0.6° |
| N1 | C2 | N11 | H7 | 0.0° | 0.0° |
| N1 | C2 | N11 | H8 | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.3° |
| N1 | C6 | C5 | C4 | 3.2° | 0.1° |
| N1 | C6 | C5 | CL | 171.9° | 180.0° |
| N9 | C18 | C20 | H9 | 119.4° | 121.7° |
| N9 | C18 | C20 | C19 | 130.5° | 119.4° |
| N9 | C18 | C20 | C21 | 47.7° | 60.8° |
| C18 | C20 | C19 | C16 | 2.2° | 0.2° |
| C18 | C20 | C19 | C21 | 178.3° | 179.8° |
| C18 | C20 | C19 | C24 | 177.7° | 179.8° |
| C18 | C20 | C21 | C22 | 177.9° | 180.0° |
| C20 | C18 | N9 | H6 | 32.8° | 23.0° |
| C18 | C20 | C21 | H10 | 2.1° | 0.1° |
| C15 | C16 | C19 | C20 | 179.4° | 179.5° |
| C15 | C16 | C19 | C24 | 6.1° | 0.1° |
| C16 | C15 | C12 | H2 | 179.7° | 180.0° |
| C16 | C19 | C20 | C24 | 175.5° | 179.6° |
| C16 | C19 | C20 | C21 | 176.1° | 180.0° |
| C16 | C19 | C24 | C25 | 4.3° | 0.1° |
| C16 | C19 | C24 | C23 | 174.8° | 179.8° |
| C19 | C16 | C15 | H5 | 1.6° | 0.0° |
| C2 | N3 | C4 | C5 | 2.4° | 0.6° |
| C2 | N3 | C4 | H1 | 177.6° | 179.7° |
| N3 | C2 | N11 | H7 | 176.8° | 179.7° |
| N3 | C2 | N11 | H8 | 56.8° | 0.3° |
| C6 | C5 | C4 | N3 | 0.3° | 0.4° |
| C6 | C5 | C4 | CL | 175.3° | 179.9° |
| C6 | C5 | C4 | H1 | 179.7° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.2° |
| C20 | C19 | C24 | C25 | 178.3° | 179.4° |
| C20 | C19 | C24 | C23 | 0.8° | 0.3° |
| C19 | C20 | C18 | H9 | 110.2° | 118.9° |
| C19 | C20 | C21 | H10 | 179.9° | 179.7° |
| C21 | C20 | C19 | C24 | 0.6° | 0.4° |
| C20 | C21 | C22 | H10 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C21 | C20 | C18 | H9 | 71.7° | 60.9° |
| C20 | C21 | C22 | H11 | 179.7° | 180.0° |
| C19 | C24 | C25 | N27 | 49.4° | 30.6° |
| C19 | C24 | C25 | C23 | 179.1° | 179.7° |
| C19 | C24 | C25 | N26 | 134.7° | 149.8° |
| C19 | C24 | C23 | C22 | 0.5° | 0.0° |
| C19 | C24 | C23 | H12 | 179.5° | 179.8° |
| N27 | C28 | C33 | C29 | 178.1° | 179.9° |
| N27 | C28 | C33 | N32 | 178.6° | 180.0° |
| C28 | N27 | C25 | C24 | 175.3° | 180.0° |
| C28 | N27 | C25 | N26 | 1.0° | 0.3° |
| N27 | C28 | C29 | N26 | 1.3° | 0.0° |
| N27 | C28 | C29 | C30 | 179.5° | 180.0° |
| N27 | C28 | C33 | H17 | 1.4° | 0.1° |
| C25 | N27 | C28 | C33 | 176.9° | 180.0° |
| C25 | N27 | C28 | C29 | 1.4° | 0.2° |
| N27 | C25 | C24 | N26 | 175.9° | 179.6° |
| N27 | C25 | C24 | C23 | 131.5° | 149.2° |
| N27 | C25 | N26 | C29 | 0.2° | 0.3° |
| N27 | C25 | N26 | H13 | 179.8° | 179.8° |
| C28 | C33 | N32 | H17 | 180.0° | 179.9° |
| C28 | C33 | N32 | C31 | 0.8° | 0.1° |
| C33 | C28 | C29 | N26 | 177.3° | 179.9° |
| C33 | C28 | C29 | C30 | 2.0° | 0.1° |
| N32 | C33 | C28 | C29 | 0.5° | 0.2° |
| C33 | N32 | C31 | C30 | 0.7° | 0.1° |
| C33 | N32 | C31 | H16 | 179.4° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C21 | C22 | C23 | H11 | 180.0° | 180.0° |
| C21 | C22 | C23 | H12 | 179.9° | 180.0° |
| C28 | C29 | N26 | C25 | 0.7° | 0.2° |
| C28 | C29 | N26 | C30 | 179.2° | 180.0° |
| C28 | C29 | C30 | C31 | 2.0° | 0.0° |
| C28 | C29 | N26 | H13 | 179.3° | 179.9° |
| C28 | C29 | C30 | H15 | 177.9° | 180.0° |
| C29 | C28 | C33 | H17 | 179.5° | 179.8° |
| C25 | C24 | C23 | C22 | 178.7° | 179.7° |
| C24 | C25 | N26 | C29 | 176.1° | 180.0° |
| C25 | C24 | C23 | H12 | 1.3° | 0.4° |
| C24 | C25 | N26 | H13 | 3.9° | 0.1° |
| C23 | C24 | C25 | N26 | 44.4° | 30.5° |
| C24 | C23 | C22 | H12 | 180.0° | 179.9° |
| C24 | C23 | C22 | H11 | 179.9° | 179.9° |
| N3 | C4 | C5 | H1 | 180.0° | 179.7° |
| N3 | C4 | C5 | CL | 175.1° | 179.7° |
| CL | C5 | C4 | H1 | 4.9° | 0.0° |
| C25 | N26 | C29 | H13 | 180.0° | 179.9° |
| C25 | N26 | C29 | C30 | 179.8° | 179.8° |
| N32 | C31 | C30 | C29 | 0.8° | 0.0° |
| N32 | C31 | C30 | H16 | 180.0° | 180.0° |
| N32 | C31 | C30 | H15 | 179.2° | 180.0° |
| C31 | N32 | C33 | H17 | 179.2° | 179.8° |
| C23 | C22 | C21 | H10 | 179.7° | 180.0° |
| N26 | C29 | C30 | C31 | 177.0° | 180.0° |
| N26 | C29 | C30 | H15 | 3.0° | 0.1° |
| C29 | C30 | C31 | H15 | 180.0° | 180.0° |
| C30 | C29 | N26 | H13 | 0.2° | 0.1° |
| C29 | C30 | C31 | H16 | 179.2° | 180.0° |
| H2 | C12 | C13 | H3 | 0.4° | 0.3° |
| H2 | C12 | C15 | H5 | 0.3° | 0.1° |
| H3 | C13 | C14 | H4 | 0.6° | 0.0° |
| H6 | N9 | C18 | H9 | 152.1° | 144.8° |
| H10 | C21 | C22 | H11 | 0.3° | 0.1° |
| H11 | C22 | C23 | H12 | 0.1° | 0.0° |
| H15 | C30 | C31 | H16 | 0.8° | 0.0° |






