1B3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| O6 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| CL2 | C25 | sing | 1.74Å | 1.76Å | |
| N24 | C25 | doub | 1.31Å | 1.35Å | Aromatic |
| N24 | C22 | sing | 1.34Å | 1.34Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.50Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | S9 | sing | 1.76Å | 1.63Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | N7 | sing | 1.47Å | 1.47Å | |
| C25 | N26 | sing | 1.33Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.42Å | 1.46Å | Aromatic |
| N5 | C4 | sing | 1.35Å | 1.34Å | |
| N5 | S9 | sing | 1.66Å | 1.58Å | |
| O10 | S9 | doub | 1.42Å | 1.45Å | |
| C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | O8 | doub | 1.21Å | 1.23Å | |
| S9 | O11 | doub | 1.42Å | 1.41Å | |
| N26 | C27 | doub | 1.32Å | 1.31Å | Aromatic |
| C21 | C27 | sing | 1.42Å | 1.49Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.40Å | Aromatic |
| C27 | N28 | sing | 1.38Å | 1.35Å | |
| N28 | H1 | sing | 0.97Å | 1.00Å | |
| N28 | H2 | sing | 0.97Å | 1.00Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| N7 | H12 | sing | 1.01Å | 1.00Å | |
| N7 | H13 | sing | 1.01Å | 1.00Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O6 | 111.3° | 109.5° |
| C1 | C2 | C3 | 109.7° | 109.5° |
| C1 | C2 | H15 | 108.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C15 | C14 | C13 | 117.8° | 120.1° |
| C14 | C15 | C16 | 120.5° | 119.9° |
| C14 | C15 | H7 | 119.8° | 120.0° |
| C15 | C14 | H8 | 121.1° | 120.0° |
| C14 | C13 | C12 | 121.4° | 120.3° |
| C13 | C14 | H8 | 121.1° | 119.9° |
| C14 | C13 | H9 | 119.3° | 119.9° |
| C15 | C16 | C18 | 118.0° | 120.2° |
| C15 | C16 | C17 | 120.1° | 119.8° |
| C16 | C15 | H7 | 119.7° | 120.1° |
| C13 | C12 | C17 | 119.5° | 120.1° |
| C13 | C12 | S9 | 120.1° | 119.9° |
| C12 | C13 | H9 | 119.3° | 119.9° |
| O6 | C2 | C3 | 108.7° | 109.4° |
| O6 | C2 | H15 | 110.0° | 109.4° |
| C2 | O6 | H19 | 109.5° | 114.0° |
| C2 | C3 | C4 | 110.3° | 109.5° |
| C2 | C3 | N7 | 106.3° | 109.5° |
| C2 | C3 | H11 | 109.3° | 109.5° |
| C3 | C2 | H15 | 108.7° | 109.5° |
| CL2 | C25 | N24 | 115.2° | 118.6° |
| CL2 | C25 | N26 | 118.7° | 118.6° |
| C25 | N24 | C22 | 119.5° | 120.5° |
| N24 | C25 | N26 | 126.0° | 122.9° |
| N24 | C22 | C23 | 122.1° | 121.8° |
| N24 | C22 | C21 | 117.7° | 118.8° |
| C22 | C23 | C18 | 118.1° | 119.3° |
| C23 | C22 | C21 | 120.2° | 119.4° |
| C22 | C23 | H3 | 120.9° | 120.3° |
| C23 | C18 | C16 | 119.7° | 119.6° |
| C23 | C18 | C19 | 121.7° | 120.6° |
| C18 | C23 | H3 | 120.9° | 120.4° |
| C18 | C16 | C17 | 121.3° | 120.1° |
| C16 | C18 | C19 | 118.5° | 119.7° |
| C16 | C17 | C12 | 120.4° | 119.8° |
| C16 | C17 | H6 | 119.8° | 120.1° |
| C17 | C12 | S9 | 120.4° | 119.9° |
| C12 | C17 | H6 | 119.8° | 120.1° |
| C12 | S9 | N5 | 111.0° | 107.2° |
| C12 | S9 | O10 | 108.2° | 106.4° |
| C12 | S9 | O11 | 110.3° | 106.4° |
| C4 | C3 | N7 | 110.8° | 109.4° |
| C3 | C4 | N5 | 115.9° | 120.0° |
| C3 | C4 | O8 | 122.1° | 120.0° |
| C4 | C3 | H11 | 109.8° | 109.5° |
| N7 | C3 | H11 | 110.2° | 109.5° |
| C3 | N7 | H12 | 109.5° | 111.0° |
| C3 | N7 | H13 | 109.5° | 111.0° |
| C25 | N26 | C27 | 120.5° | 121.5° |
| C22 | C21 | C27 | 119.1° | 118.1° |
| C22 | C21 | C20 | 119.7° | 120.0° |
| C4 | N5 | S9 | 121.0° | 120.0° |
| N5 | C4 | O8 | 121.9° | 120.0° |
| C4 | N5 | H10 | 119.5° | 120.0° |
| N5 | S9 | O10 | 105.8° | 106.4° |
| N5 | S9 | O11 | 111.0° | 106.4° |
| S9 | N5 | H10 | 119.5° | 120.0° |
| O10 | S9 | O11 | 110.5° | 123.2° |
| C18 | C19 | C20 | 121.0° | 120.8° |
| C18 | C19 | H5 | 119.5° | 119.6° |
| N26 | C27 | C21 | 117.1° | 118.3° |
| N26 | C27 | N28 | 120.5° | 120.8° |
| C27 | C21 | C20 | 121.2° | 121.9° |
| C21 | C27 | N28 | 122.4° | 120.8° |
| C21 | C20 | C19 | 119.3° | 119.8° |
| C21 | C20 | H4 | 120.4° | 120.1° |
| C19 | C20 | H4 | 120.4° | 120.1° |
| C20 | C19 | H5 | 119.5° | 119.6° |
| C27 | N28 | H1 | 109.5° | 120.0° |
| C27 | N28 | H2 | 109.5° | 120.1° |
| H1 | N28 | H2 | 109.5° | 119.9° |
| H12 | N7 | H13 | 109.5° | 111.0° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O6 | C3 | 120.9° | 120.0° |
| C1 | C2 | O6 | H15 | 120.2° | 120.0° |
| C1 | C2 | C3 | H15 | 118.4° | 120.1° |
| C1 | C2 | C3 | C4 | 76.5° | 175.0° |
| C1 | C2 | C3 | N7 | 163.3° | 55.0° |
| C1 | C2 | C3 | H11 | 44.3° | 65.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | O6 | H19 | 180.0° | 60.0° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.7° | 0.3° |
| C14 | C15 | C16 | C18 | 178.1° | 180.0° |
| C14 | C15 | C16 | C17 | 7.0° | 0.3° |
| C15 | C14 | C13 | H9 | 178.3° | 179.9° |
| C13 | C14 | C15 | C16 | 5.2° | 0.1° |
| C14 | C13 | C12 | H9 | 180.0° | 179.7° |
| C14 | C13 | C12 | C17 | 0.1° | 0.3° |
| C14 | C13 | C12 | S9 | 179.2° | 180.0° |
| C13 | C14 | C15 | H7 | 174.8° | 180.0° |
| C15 | C16 | C18 | C23 | 16.2° | 0.3° |
| C15 | C16 | C18 | C17 | 171.0° | 179.7° |
| C15 | C16 | C17 | C12 | 5.1° | 0.3° |
| C15 | C16 | C18 | C19 | 159.9° | 179.4° |
| C15 | C16 | C17 | H6 | 174.9° | 179.7° |
| C16 | C15 | C14 | H8 | 174.8° | 180.0° |
| C13 | C12 | C17 | C16 | 1.6° | 0.1° |
| C13 | C12 | C17 | S9 | 179.0° | 179.6° |
| C13 | C12 | S9 | N5 | 29.1° | 90.0° |
| C13 | C12 | S9 | O10 | 86.5° | 156.5° |
| C13 | C12 | S9 | O11 | 152.5° | 23.6° |
| C13 | C12 | C17 | H6 | 178.4° | 180.0° |
| C12 | C13 | C14 | H8 | 178.3° | 179.6° |
| O6 | C2 | C3 | H15 | 119.7° | 120.0° |
| O6 | C2 | C3 | C4 | 161.6° | 55.0° |
| O6 | C2 | C3 | N7 | 41.4° | 65.0° |
| O6 | C2 | C3 | H11 | 77.5° | 175.0° |
| O6 | C2 | C1 | H16 | 180.0° | 60.0° |
| O6 | C2 | C1 | H17 | 60.0° | 60.0° |
| O6 | C2 | C1 | H18 | 60.0° | 180.0° |
| C2 | C3 | C4 | N7 | 117.5° | 120.0° |
| C2 | C3 | C4 | H11 | 120.6° | 120.0° |
| C2 | C3 | N7 | H11 | 118.4° | 120.0° |
| C2 | C3 | C4 | N5 | 100.3° | 80.0° |
| C2 | C3 | C4 | O8 | 80.7° | 100.0° |
| C2 | C3 | N7 | H12 | 180.0° | 60.0° |
| C2 | C3 | N7 | H13 | 60.0° | 63.9° |
| C3 | C2 | C1 | H16 | 59.6° | 60.0° |
| C3 | C2 | C1 | H17 | 60.4° | 180.0° |
| C3 | C2 | C1 | H18 | 179.6° | 60.0° |
| C3 | C2 | O6 | H19 | 59.1° | 60.0° |
| CL2 | C25 | N24 | N26 | 178.2° | 179.6° |
| CL2 | C25 | N24 | C22 | 179.6° | 180.0° |
| CL2 | C25 | N26 | C27 | 178.8° | 180.0° |
| C25 | N24 | C22 | C23 | 179.8° | 180.0° |
| C25 | N24 | C22 | C21 | 1.9° | 0.0° |
| N24 | C25 | N26 | C27 | 0.7° | 0.3° |
| N24 | C22 | C23 | C21 | 178.3° | 180.0° |
| N24 | C22 | C23 | C18 | 179.2° | 180.0° |
| C22 | N24 | C25 | N26 | 2.2° | 0.3° |
| N24 | C22 | C21 | C27 | 0.4° | 0.2° |
| N24 | C22 | C21 | C20 | 178.8° | 180.0° |
| N24 | C22 | C23 | H3 | 0.8° | 0.1° |
| C22 | C23 | C18 | H3 | 180.0° | 180.0° |
| C22 | C23 | C18 | C16 | 176.2° | 180.0° |
| C22 | C23 | C18 | C19 | 0.2° | 0.3° |
| C23 | C22 | C21 | C27 | 178.8° | 179.7° |
| C23 | C22 | C21 | C20 | 0.4° | 0.0° |
| C23 | C18 | C16 | C19 | 176.1° | 179.7° |
| C23 | C18 | C16 | C17 | 172.8° | 180.0° |
| C18 | C23 | C22 | C21 | 0.9° | 0.0° |
| C23 | C18 | C19 | C20 | 1.1° | 0.6° |
| C23 | C18 | C19 | H5 | 178.9° | 180.0° |
| C18 | C16 | C17 | C12 | 176.0° | 180.0° |
| C16 | C18 | C19 | C20 | 175.0° | 179.7° |
| C16 | C18 | C23 | H3 | 3.8° | 0.0° |
| C16 | C18 | C19 | H5 | 5.1° | 0.3° |
| C18 | C16 | C17 | H6 | 4.1° | 0.0° |
| C18 | C16 | C15 | H7 | 1.9° | 0.1° |
| C16 | C17 | C12 | H6 | 180.0° | 180.0° |
| C16 | C17 | C12 | S9 | 177.4° | 179.7° |
| C17 | C16 | C18 | C19 | 11.1° | 0.3° |
| C17 | C16 | C15 | H7 | 173.0° | 179.8° |
| C17 | C12 | S9 | N5 | 151.9° | 89.7° |
| C17 | C12 | S9 | O10 | 92.5° | 23.9° |
| C17 | C12 | S9 | O11 | 28.5° | 156.8° |
| C17 | C12 | C13 | H9 | 179.9° | 180.0° |
| C12 | S9 | N5 | C4 | 69.0° | 65.0° |
| C12 | S9 | N5 | O10 | 117.1° | 113.5° |
| C12 | S9 | N5 | O11 | 123.0° | 113.5° |
| C12 | S9 | O10 | O11 | 120.8° | 122.9° |
| S9 | C12 | C17 | H6 | 2.5° | 0.3° |
| S9 | C12 | C13 | H9 | 0.8° | 0.4° |
| C12 | S9 | N5 | H10 | 111.0° | 115.0° |
| C4 | C3 | N7 | H11 | 121.7° | 120.0° |
| C3 | C4 | N5 | O8 | 179.0° | 180.0° |
| C3 | C4 | N5 | S9 | 179.4° | 180.0° |
| C3 | C4 | N5 | H10 | 0.6° | 0.0° |
| C4 | C3 | N7 | H12 | 60.1° | 60.0° |
| C4 | C3 | N7 | H13 | 60.0° | 176.0° |
| C4 | C3 | C2 | H15 | 41.9° | 65.0° |
| N7 | C3 | C4 | N5 | 142.2° | 160.0° |
| N7 | C3 | C4 | O8 | 36.8° | 20.0° |
| C3 | N7 | H12 | H13 | 120.0° | 123.9° |
| N7 | C3 | C2 | H15 | 78.3° | 175.1° |
| C25 | N26 | C27 | C21 | 0.9° | 0.0° |
| C25 | N26 | C27 | N28 | 179.7° | 179.9° |
| C22 | C21 | C27 | N26 | 1.0° | 0.3° |
| C22 | C21 | C27 | C20 | 179.2° | 179.7° |
| C22 | C21 | C20 | C19 | 0.8° | 0.3° |
| C22 | C21 | C27 | N28 | 179.6° | 179.8° |
| C21 | C22 | C23 | H3 | 179.1° | 180.0° |
| C22 | C21 | C20 | H4 | 179.2° | 179.8° |
| C4 | N5 | S9 | H10 | 180.0° | 180.0° |
| C4 | N5 | S9 | O10 | 173.9° | 48.5° |
| C4 | N5 | S9 | O11 | 54.0° | 178.5° |
| N5 | C4 | C3 | H11 | 20.3° | 40.0° |
| N5 | S9 | O10 | O11 | 120.2° | 123.0° |
| S9 | N5 | C4 | O8 | 0.4° | 0.0° |
| O10 | S9 | N5 | H10 | 6.1° | 131.5° |
| C18 | C19 | C20 | C21 | 1.6° | 0.6° |
| C18 | C19 | C20 | H5 | 180.0° | 179.4° |
| C19 | C18 | C23 | H3 | 179.8° | 179.7° |
| C18 | C19 | C20 | H4 | 178.4° | 179.5° |
| O8 | C4 | N5 | H10 | 179.7° | 180.0° |
| O8 | C4 | C3 | H11 | 158.8° | 140.0° |
| O11 | S9 | N5 | H10 | 126.0° | 1.5° |
| N26 | C27 | C21 | N28 | 179.5° | 180.0° |
| N26 | C27 | C21 | C20 | 179.8° | 180.0° |
| N26 | C27 | N28 | H1 | 0.0° | 0.0° |
| N26 | C27 | N28 | H2 | 120.0° | 180.0° |
| C27 | C21 | C20 | C19 | 179.9° | 180.0° |
| C21 | C27 | N28 | H1 | 179.5° | 179.9° |
| C21 | C27 | N28 | H2 | 60.5° | 0.0° |
| C27 | C21 | C20 | H4 | 0.0° | 0.1° |
| C21 | C20 | C19 | H4 | 180.0° | 179.9° |
| C20 | C21 | C27 | N28 | 0.4° | 0.1° |
| C21 | C20 | C19 | H5 | 178.4° | 180.0° |
| C27 | N28 | H1 | H2 | 120.0° | 180.0° |
| H4 | C20 | C19 | H5 | 1.6° | 0.1° |
| H7 | C15 | C14 | H8 | 5.2° | 0.1° |
| H8 | C14 | C13 | H9 | 1.7° | 0.0° |
| H11 | C3 | N7 | H12 | 61.6° | 180.0° |
| H11 | C3 | N7 | H13 | 178.3° | 56.1° |
| H11 | C3 | C2 | H15 | 162.8° | 55.0° |
| H15 | C2 | C1 | H16 | 59.0° | 180.0° |
| H15 | C2 | C1 | H17 | 178.9° | 60.0° |
| H15 | C2 | C1 | H18 | 61.1° | 60.0° |
| H15 | C2 | O6 | H19 | 59.8° | 180.0° |
| H16 | C1 | H17 | H18 | 120.0° | 120.0° |
