1B2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N25 | C26 | sing | 1.34Å | 1.36Å | Aromatic |
| N25 | N24 | sing | 1.40Å | 1.43Å | Aromatic |
| C26 | C20 | doub | 1.38Å | 1.45Å | Aromatic |
| N24 | C21 | doub | 1.32Å | 1.35Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.46Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C16 | sing | 1.48Å | 1.50Å | |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | S9 | sing | 1.76Å | 1.66Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O8 | C4 | doub | 1.21Å | 1.24Å | |
| C2 | O6 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| S9 | O10 | doub | 1.42Å | 1.42Å | |
| S9 | O11 | doub | 1.42Å | 1.43Å | |
| S9 | N5 | sing | 1.66Å | 1.59Å | |
| C4 | N5 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | N7 | sing | 1.47Å | 1.47Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| N7 | H7 | sing | 1.01Å | 1.00Å | |
| N7 | H8 | sing | 1.01Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| N25 | H17 | sing | 0.97Å | 1.00Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | N25 | N24 | 112.9° | 110.0° |
| N25 | C26 | C20 | 101.6° | 107.8° |
| N25 | C26 | H16 | 129.2° | 126.0° |
| C26 | N25 | H17 | 123.6° | 125.0° |
| N25 | N24 | C21 | 110.0° | 109.0° |
| N24 | N25 | H17 | 123.6° | 125.1° |
| C26 | C20 | C21 | 112.0° | 106.4° |
| C26 | C20 | C19 | 128.7° | 134.6° |
| C20 | C26 | H16 | 129.2° | 126.1° |
| N24 | C21 | C20 | 103.5° | 106.7° |
| N24 | C21 | C22 | 136.0° | 134.5° |
| C21 | C20 | C19 | 119.2° | 118.9° |
| C20 | C21 | C22 | 120.5° | 118.8° |
| C20 | C19 | C18 | 119.7° | 119.3° |
| C20 | C19 | H15 | 120.1° | 120.4° |
| C21 | C22 | C23 | 117.9° | 120.0° |
| C21 | C22 | H18 | 121.1° | 120.0° |
| C19 | C18 | C23 | 119.7° | 121.3° |
| C19 | C18 | C16 | 118.6° | 119.3° |
| C18 | C19 | H15 | 120.1° | 120.3° |
| C14 | C15 | C16 | 121.0° | 119.9° |
| C15 | C14 | C13 | 118.3° | 120.2° |
| C15 | C14 | H12 | 120.8° | 120.0° |
| C14 | C15 | H13 | 119.5° | 120.1° |
| C15 | C16 | C18 | 119.0° | 120.1° |
| C15 | C16 | C17 | 119.1° | 119.7° |
| C16 | C15 | H13 | 119.5° | 120.1° |
| C22 | C23 | C18 | 123.0° | 121.7° |
| C23 | C22 | H18 | 121.0° | 120.0° |
| C22 | C23 | H19 | 118.5° | 119.2° |
| C23 | C18 | C16 | 121.7° | 119.4° |
| C18 | C23 | H19 | 118.5° | 119.2° |
| C18 | C16 | C17 | 121.8° | 120.1° |
| C14 | C13 | C12 | 122.2° | 120.2° |
| C14 | C13 | H11 | 118.9° | 119.9° |
| C13 | C14 | H12 | 120.8° | 119.9° |
| C16 | C17 | C12 | 120.9° | 119.9° |
| C16 | C17 | H14 | 119.5° | 120.0° |
| C13 | C12 | C17 | 118.2° | 120.1° |
| C13 | C12 | S9 | 120.6° | 119.9° |
| C12 | C13 | H11 | 118.9° | 119.8° |
| C17 | C12 | S9 | 121.1° | 119.9° |
| C12 | C17 | H14 | 119.5° | 120.1° |
| C12 | S9 | O10 | 105.3° | 106.4° |
| C12 | S9 | O11 | 106.4° | 106.4° |
| C12 | S9 | N5 | 113.5° | 107.2° |
| C1 | C2 | O6 | 110.7° | 109.5° |
| C1 | C2 | C3 | 112.0° | 109.4° |
| C1 | C2 | H2 | 107.6° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.4° | 109.5° |
| O8 | C4 | N5 | 124.9° | 120.0° |
| O8 | C4 | C3 | 120.9° | 120.0° |
| O6 | C2 | C3 | 110.2° | 109.5° |
| O6 | C2 | H2 | 108.8° | 109.5° |
| C2 | O6 | H6 | 109.5° | 114.0° |
| C2 | C3 | C4 | 108.0° | 109.5° |
| C2 | C3 | N7 | 108.7° | 109.5° |
| C2 | C3 | H1 | 108.9° | 109.5° |
| C3 | C2 | H2 | 107.4° | 109.5° |
| O10 | S9 | O11 | 107.3° | 123.2° |
| O10 | S9 | N5 | 111.5° | 106.4° |
| O11 | S9 | N5 | 112.3° | 106.4° |
| S9 | N5 | C4 | 124.2° | 120.0° |
| S9 | N5 | H10 | 117.9° | 120.0° |
| N5 | C4 | C3 | 114.0° | 120.0° |
| C4 | N5 | H10 | 117.9° | 120.0° |
| C4 | C3 | N7 | 112.2° | 109.5° |
| C4 | C3 | H1 | 109.1° | 109.4° |
| N7 | C3 | H1 | 109.8° | 109.5° |
| C3 | N7 | H7 | 109.5° | 111.0° |
| C3 | N7 | H8 | 109.5° | 111.0° |
| H3 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H7 | N7 | H8 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | N25 | N24 | H17 | 180.0° | 180.0° |
| N25 | C26 | C20 | H16 | 180.0° | 179.9° |
| C26 | N25 | N24 | C21 | 0.9° | 0.0° |
| N25 | C26 | C20 | C21 | 1.5° | 0.0° |
| N25 | C26 | C20 | C19 | 179.9° | 180.0° |
| N24 | N25 | C26 | C20 | 0.4° | 0.0° |
| N25 | N24 | C21 | C20 | 1.7° | 0.0° |
| N25 | N24 | C21 | C22 | 178.7° | 180.0° |
| N24 | N25 | C26 | H16 | 179.6° | 179.9° |
| C26 | C20 | C21 | N24 | 2.0° | 0.0° |
| C26 | C20 | C21 | C19 | 178.6° | 180.0° |
| C26 | C20 | C21 | C22 | 179.6° | 180.0° |
| C26 | C20 | C19 | C18 | 179.9° | 180.0° |
| C26 | C20 | C19 | H15 | 0.1° | 0.0° |
| C20 | C26 | N25 | H17 | 179.6° | 180.0° |
| N24 | C21 | C20 | C22 | 177.5° | 180.0° |
| N24 | C21 | C20 | C19 | 179.4° | 180.0° |
| N24 | C21 | C22 | C23 | 178.4° | 180.0° |
| C21 | N24 | N25 | H17 | 179.1° | 180.0° |
| N24 | C21 | C22 | H18 | 1.6° | 0.1° |
| C21 | C20 | C19 | C18 | 1.7° | 0.0° |
| C20 | C21 | C22 | C23 | 1.8° | 0.0° |
| C21 | C20 | C19 | H15 | 178.3° | 180.0° |
| C21 | C20 | C26 | H16 | 178.5° | 179.9° |
| C20 | C21 | C22 | H18 | 178.2° | 179.9° |
| C19 | C20 | C21 | C22 | 1.9° | 0.0° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 1.5° | 0.0° |
| C20 | C19 | C18 | C16 | 179.7° | 179.7° |
| C19 | C20 | C26 | H16 | 0.1° | 0.1° |
| C21 | C22 | C23 | H18 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 1.7° | 0.0° |
| C21 | C22 | C23 | H19 | 178.3° | 179.7° |
| C19 | C18 | C16 | C15 | 29.6° | 0.3° |
| C19 | C18 | C23 | C22 | 1.6° | 0.0° |
| C19 | C18 | C23 | C16 | 178.8° | 179.7° |
| C19 | C18 | C16 | C17 | 150.0° | 179.6° |
| C19 | C18 | C23 | H19 | 178.4° | 179.7° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | C18 | 176.3° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 3.3° | 0.2° |
| C15 | C14 | C13 | C12 | 4.0° | 0.0° |
| C15 | C14 | C13 | H11 | 176.0° | 180.0° |
| C15 | C16 | C18 | C23 | 151.6° | 180.0° |
| C15 | C16 | C18 | C17 | 179.6° | 179.9° |
| C16 | C15 | C14 | C13 | 5.4° | 0.0° |
| C15 | C16 | C17 | C12 | 0.3° | 0.4° |
| C16 | C15 | C14 | H12 | 174.6° | 180.0° |
| C15 | C16 | C17 | H14 | 179.7° | 180.0° |
| C22 | C23 | C18 | H19 | 180.0° | 179.7° |
| C22 | C23 | C18 | C16 | 179.7° | 179.7° |
| C23 | C18 | C16 | C17 | 28.8° | 0.2° |
| C23 | C18 | C19 | H15 | 178.5° | 180.0° |
| C18 | C23 | C22 | H18 | 178.3° | 179.9° |
| C18 | C16 | C17 | C12 | 179.8° | 179.7° |
| C18 | C16 | C15 | H13 | 3.7° | 0.0° |
| C18 | C16 | C17 | H14 | 0.2° | 0.2° |
| C16 | C18 | C19 | H15 | 0.3° | 0.3° |
| C16 | C18 | C23 | H19 | 0.4° | 0.0° |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.6° | 0.3° |
| C14 | C13 | C12 | S9 | 176.7° | 180.0° |
| C13 | C14 | C15 | H13 | 174.6° | 180.0° |
| C16 | C17 | C12 | C13 | 1.6° | 0.5° |
| C16 | C17 | C12 | H14 | 180.0° | 179.5° |
| C16 | C17 | C12 | S9 | 178.9° | 179.8° |
| C17 | C16 | C15 | H13 | 176.7° | 179.8° |
| C13 | C12 | C17 | S9 | 177.3° | 179.7° |
| C13 | C12 | S9 | O10 | 78.8° | 23.5° |
| C13 | C12 | S9 | O11 | 167.4° | 156.5° |
| C13 | C12 | S9 | N5 | 43.4° | 90.0° |
| C12 | C13 | C14 | H12 | 176.0° | 179.9° |
| C13 | C12 | C17 | H14 | 178.4° | 180.0° |
| C17 | C12 | S9 | O10 | 98.4° | 156.2° |
| C17 | C12 | S9 | O11 | 15.4° | 23.2° |
| C17 | C12 | S9 | N5 | 139.4° | 90.3° |
| C17 | C12 | C13 | H11 | 179.5° | 179.7° |
| C12 | S9 | O10 | O11 | 113.1° | 123.0° |
| C12 | S9 | O10 | N5 | 123.5° | 114.0° |
| C12 | S9 | O11 | N5 | 124.7° | 114.0° |
| C12 | S9 | N5 | C4 | 61.5° | 65.1° |
| C12 | S9 | N5 | H10 | 118.5° | 115.1° |
| S9 | C12 | C13 | H11 | 3.2° | 0.0° |
| S9 | C12 | C17 | H14 | 1.1° | 0.3° |
| C1 | C2 | O6 | C3 | 124.4° | 120.0° |
| C1 | C2 | O6 | H2 | 118.0° | 120.0° |
| C1 | C2 | C3 | H2 | 118.0° | 120.0° |
| C1 | C2 | C3 | C4 | 73.7° | 175.0° |
| C1 | C2 | C3 | N7 | 164.3° | 55.0° |
| C1 | C2 | C3 | H1 | 44.7° | 65.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.1° |
| C1 | C2 | O6 | H6 | 180.0° | 60.0° |
| O8 | C4 | C3 | C2 | 75.2° | 100.0° |
| O8 | C4 | N5 | S9 | 3.8° | 0.1° |
| O8 | C4 | N5 | C3 | 175.6° | 179.8° |
| O8 | C4 | C3 | N7 | 44.6° | 20.0° |
| O8 | C4 | C3 | H1 | 166.6° | 140.0° |
| O8 | C4 | N5 | H10 | 176.2° | 180.0° |
| O6 | C2 | C3 | H2 | 118.3° | 120.0° |
| O6 | C2 | C3 | C4 | 162.6° | 55.0° |
| O6 | C2 | C3 | N7 | 40.7° | 65.0° |
| O6 | C2 | C3 | H1 | 79.0° | 175.0° |
| O6 | C2 | C1 | H3 | 180.0° | 60.0° |
| O6 | C2 | C1 | H4 | 60.0° | 180.0° |
| O6 | C2 | C1 | H5 | 60.0° | 59.9° |
| C2 | C3 | C4 | N5 | 100.6° | 79.8° |
| C2 | C3 | C4 | N7 | 119.8° | 120.0° |
| C2 | C3 | C4 | H1 | 118.3° | 120.0° |
| C2 | C3 | N7 | H1 | 119.1° | 120.0° |
| C3 | C2 | C1 | H3 | 56.6° | 180.0° |
| C3 | C2 | C1 | H4 | 63.4° | 60.0° |
| C3 | C2 | C1 | H5 | 176.6° | 60.1° |
| C3 | C2 | O6 | H6 | 55.6° | 60.0° |
| C2 | C3 | N7 | H7 | 180.0° | 60.1° |
| C2 | C3 | N7 | H8 | 60.0° | 63.9° |
| O10 | S9 | O11 | N5 | 122.9° | 123.0° |
| O10 | S9 | N5 | C4 | 179.7° | 178.6° |
| O10 | S9 | N5 | H10 | 0.3° | 1.6° |
| O11 | S9 | N5 | C4 | 59.2° | 48.5° |
| O11 | S9 | N5 | H10 | 120.8° | 131.4° |
| S9 | N5 | C4 | H10 | 180.0° | 179.9° |
| S9 | N5 | C4 | C3 | 179.4° | 179.7° |
| N5 | C4 | C3 | N7 | 139.6° | 160.2° |
| N5 | C4 | C3 | H1 | 17.7° | 40.2° |
| C4 | C3 | N7 | H1 | 121.5° | 120.0° |
| C4 | C3 | C2 | H2 | 44.3° | 65.0° |
| C4 | C3 | N7 | H7 | 60.6° | 59.9° |
| C4 | C3 | N7 | H8 | 59.4° | 176.1° |
| C3 | C4 | N5 | H10 | 0.6° | 0.2° |
| N7 | C3 | C2 | H2 | 77.7° | 175.0° |
| C3 | N7 | H7 | H8 | 120.0° | 124.0° |
| H1 | C3 | C2 | H2 | 162.7° | 55.0° |
| H1 | C3 | N7 | H7 | 60.9° | 179.9° |
| H1 | C3 | N7 | H8 | 179.1° | 56.1° |
| H2 | C2 | C1 | H3 | 61.3° | 60.0° |
| H2 | C2 | C1 | H4 | 178.8° | 60.0° |
| H2 | C2 | C1 | H5 | 58.7° | 179.9° |
| H2 | C2 | O6 | H6 | 61.9° | 180.0° |
| H3 | C1 | H4 | H5 | 120.0° | 119.9° |
| H11 | C13 | C14 | H12 | 4.0° | 0.1° |
| H12 | C14 | C15 | H13 | 5.4° | 0.0° |
| H16 | C26 | N25 | H17 | 0.4° | 0.1° |
| H18 | C22 | C23 | H19 | 1.7° | 0.2° |
