A1BXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N06 | sing | 1.32Å | 1.31Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| N06 | C14 | doub | 1.33Å | 1.31Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.52Å | |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C21 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C23 | N07 | sing | 1.47Å | 1.44Å | |
| C22 | N07 | sing | 1.35Å | 1.44Å | |
| C22 | O03 | doub | 1.21Å | 1.18Å | |
| N07 | C24 | sing | 1.39Å | 1.44Å | |
| C24 | S01 | sing | 1.71Å | 1.69Å | Aromatic |
| C24 | N08 | doub | 1.30Å | 1.32Å | Aromatic |
| S01 | C27 | sing | 1.76Å | 1.69Å | Aromatic |
| N08 | C25 | sing | 1.32Å | 1.35Å | Aromatic |
| C25 | C27 | doub | 1.33Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C27 | S02 | sing | 1.76Å | 1.81Å | |
| O04 | S02 | doub | 1.42Å | 1.65Å | |
| S02 | O05 | doub | 1.42Å | 1.64Å | |
| S02 | N09 | sing | 1.66Å | 1.71Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| N09 | H17 | sing | 0.97Å | 1.00Å | |
| N09 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N06 | 120.4° | 120.9° |
| C10 | C11 | C12 | 120.1° | 119.4° |
| C11 | C10 | H1 | 119.8° | 119.6° |
| C10 | C11 | H10 | 119.9° | 120.3° |
| C10 | N06 | C14 | 120.8° | 121.6° |
| N06 | C10 | H1 | 119.8° | 119.5° |
| C11 | C12 | C13 | 117.9° | 118.5° |
| C12 | C11 | H10 | 120.0° | 120.3° |
| C11 | C12 | H11 | 121.0° | 120.7° |
| N06 | C14 | C13 | 122.2° | 120.6° |
| N06 | C14 | C15 | 118.4° | 119.7° |
| C12 | C13 | C14 | 118.5° | 119.0° |
| C12 | C13 | H2 | 120.7° | 120.5° |
| C13 | C12 | H11 | 121.0° | 120.7° |
| C19 | C20 | C15 | 119.8° | 119.8° |
| C20 | C19 | C18 | 119.7° | 120.2° |
| C19 | C20 | H4 | 120.1° | 120.1° |
| C20 | C19 | H13 | 120.1° | 119.9° |
| C20 | C15 | C14 | 119.7° | 120.1° |
| C20 | C15 | C16 | 120.5° | 119.8° |
| C15 | C20 | H4 | 120.1° | 120.1° |
| C13 | C14 | C15 | 119.4° | 119.7° |
| C14 | C13 | H2 | 120.7° | 120.4° |
| C14 | C15 | C16 | 119.7° | 120.1° |
| C19 | C18 | C21 | 119.9° | 119.9° |
| C19 | C18 | C17 | 120.6° | 120.2° |
| C18 | C19 | H13 | 120.2° | 119.9° |
| C15 | C16 | C17 | 119.7° | 119.9° |
| C15 | C16 | H12 | 120.2° | 120.1° |
| C21 | C18 | C17 | 119.5° | 119.9° |
| C18 | C21 | C22 | 110.9° | 109.5° |
| C18 | C21 | H5 | 109.1° | 109.5° |
| C18 | C21 | H6 | 109.1° | 109.5° |
| C18 | C17 | C16 | 119.7° | 120.1° |
| C18 | C17 | H3 | 120.1° | 119.9° |
| C16 | C17 | H3 | 120.2° | 119.9° |
| C17 | C16 | H12 | 120.2° | 120.1° |
| C21 | C22 | N07 | 119.2° | 120.0° |
| C21 | C22 | O03 | 120.4° | 120.0° |
| C22 | C21 | H5 | 109.1° | 109.4° |
| C22 | C21 | H6 | 109.1° | 109.4° |
| C23 | N07 | C22 | 119.4° | 120.0° |
| C23 | N07 | C24 | 119.3° | 120.0° |
| N07 | C23 | H14 | 109.5° | 109.4° |
| N07 | C23 | H15 | 109.4° | 109.5° |
| N07 | C23 | H16 | 109.5° | 109.5° |
| N07 | C22 | O03 | 120.4° | 120.0° |
| C22 | N07 | C24 | 121.2° | 120.0° |
| N07 | C24 | S01 | 128.8° | 124.9° |
| N07 | C24 | N08 | 123.6° | 125.0° |
| S01 | C24 | N08 | 107.6° | 110.1° |
| C24 | S01 | C27 | 96.2° | 90.4° |
| C24 | N08 | C25 | 116.0° | 116.9° |
| S01 | C27 | C25 | 105.7° | 108.1° |
| S01 | C27 | S02 | 129.1° | 126.0° |
| N08 | C25 | C27 | 114.5° | 114.5° |
| N08 | C25 | C26 | 122.6° | 122.7° |
| C27 | C25 | C26 | 123.0° | 122.7° |
| C25 | C27 | S02 | 125.2° | 126.0° |
| C25 | C26 | H7 | 109.5° | 109.5° |
| C25 | C26 | H8 | 109.5° | 109.5° |
| C25 | C26 | H9 | 109.5° | 109.5° |
| C27 | S02 | O04 | 109.9° | 106.4° |
| C27 | S02 | O05 | 108.4° | 106.4° |
| C27 | S02 | N09 | 109.3° | 107.2° |
| O04 | S02 | O05 | 109.5° | 123.2° |
| O04 | S02 | N09 | 110.1° | 106.4° |
| O05 | S02 | N09 | 109.5° | 106.4° |
| S02 | N09 | H17 | 109.5° | 120.0° |
| S02 | N09 | H18 | 109.5° | 119.9° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H7 | C26 | H8 | 109.5° | 109.4° |
| H7 | C26 | H9 | 109.4° | 109.5° |
| H8 | C26 | H9 | 109.4° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.4° |
| H14 | C23 | H16 | 109.4° | 109.5° |
| H15 | C23 | H16 | 109.5° | 109.5° |
| H17 | N09 | H18 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N06 | H1 | 180.0° | 179.8° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C11 | C10 | N06 | C14 | 0.0° | 0.1° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | H11 | 179.7° | 180.0° |
| N06 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | N06 | C14 | C13 | 0.4° | 0.1° |
| C10 | N06 | C14 | C15 | 179.8° | 179.9° |
| N06 | C10 | C11 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C12 | C11 | C10 | H1 | 179.9° | 179.7° |
| C11 | C12 | C13 | H2 | 179.4° | 180.0° |
| N06 | C14 | C13 | C12 | 0.7° | 0.0° |
| N06 | C14 | C15 | C20 | 126.3° | 179.7° |
| N06 | C14 | C13 | C15 | 179.3° | 180.0° |
| N06 | C14 | C15 | C16 | 52.9° | 0.1° |
| C14 | N06 | C10 | H1 | 180.0° | 179.7° |
| N06 | C14 | C13 | H2 | 179.3° | 180.0° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 180.0° | 179.9° |
| C13 | C12 | C11 | H10 | 179.7° | 180.0° |
| C19 | C20 | C15 | H4 | 180.0° | 180.0° |
| C19 | C20 | C15 | C14 | 179.3° | 179.7° |
| C20 | C19 | C18 | H13 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 0.1° | 0.1° |
| C20 | C19 | C18 | C21 | 179.7° | 180.0° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C20 | C15 | C14 | C13 | 53.0° | 0.3° |
| C20 | C15 | C14 | C16 | 179.3° | 179.6° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.1° |
| C20 | C15 | C16 | H12 | 179.9° | 179.9° |
| C15 | C20 | C19 | H13 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 127.7° | 179.9° |
| C14 | C13 | C12 | H11 | 179.4° | 180.0° |
| C14 | C15 | C16 | C17 | 179.4° | 179.7° |
| C15 | C14 | C13 | H2 | 0.1° | 0.0° |
| C14 | C15 | C20 | H4 | 0.7° | 0.3° |
| C14 | C15 | C16 | H12 | 0.6° | 0.4° |
| C19 | C18 | C21 | C17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.1° |
| C19 | C18 | C21 | C22 | 97.2° | 90.0° |
| C19 | C18 | C17 | H3 | 179.8° | 180.0° |
| C18 | C19 | C20 | H4 | 179.8° | 180.0° |
| C19 | C18 | C21 | H5 | 23.1° | 150.0° |
| C19 | C18 | C21 | H6 | 142.6° | 30.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | H12 | 180.0° | 179.8° |
| C15 | C16 | C17 | H3 | 180.0° | 179.9° |
| C16 | C15 | C20 | H4 | 180.0° | 179.9° |
| C21 | C18 | C17 | C16 | 179.8° | 180.0° |
| C18 | C21 | C22 | H5 | 120.2° | 120.0° |
| C18 | C21 | C22 | H6 | 120.2° | 120.0° |
| C18 | C21 | C22 | N07 | 178.2° | 180.0° |
| C18 | C21 | C22 | O03 | 1.9° | 0.0° |
| C21 | C18 | C17 | H3 | 0.2° | 0.0° |
| C18 | C21 | H5 | H6 | 119.3° | 120.1° |
| C21 | C18 | C19 | H13 | 0.3° | 0.0° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C17 | C18 | C21 | C22 | 82.8° | 90.0° |
| C17 | C18 | C21 | H5 | 157.0° | 29.9° |
| C17 | C18 | C21 | H6 | 37.4° | 150.0° |
| C18 | C17 | C16 | H12 | 180.0° | 179.9° |
| C17 | C18 | C19 | H13 | 179.7° | 180.0° |
| C21 | C22 | N07 | C23 | 0.3° | 0.0° |
| C21 | C22 | N07 | O03 | 179.9° | 180.0° |
| C21 | C22 | N07 | C24 | 179.8° | 180.0° |
| C22 | C21 | H5 | H6 | 119.3° | 120.0° |
| C23 | N07 | C22 | C24 | 179.4° | 180.0° |
| C23 | N07 | C22 | O03 | 179.8° | 180.0° |
| C23 | N07 | C24 | S01 | 134.0° | 0.0° |
| C23 | N07 | C24 | N08 | 45.0° | 179.7° |
| N07 | C23 | H14 | H15 | 120.0° | 119.9° |
| N07 | C23 | H14 | H16 | 120.0° | 120.0° |
| N07 | C23 | H15 | H16 | 120.0° | 120.1° |
| C22 | N07 | C24 | S01 | 46.5° | 180.0° |
| C22 | N07 | C24 | N08 | 134.4° | 0.3° |
| N07 | C22 | C21 | H5 | 61.6° | 60.0° |
| N07 | C22 | C21 | H6 | 58.0° | 60.0° |
| C22 | N07 | C23 | H14 | 180.0° | 90.0° |
| C22 | N07 | C23 | H15 | 60.0° | 150.1° |
| C22 | N07 | C23 | H16 | 60.0° | 30.0° |
| O03 | C22 | N07 | C24 | 0.3° | 0.0° |
| O03 | C22 | C21 | H5 | 118.4° | 119.9° |
| O03 | C22 | C21 | H6 | 122.1° | 120.0° |
| N07 | C24 | S01 | N08 | 179.2° | 179.7° |
| N07 | C24 | S01 | C27 | 179.5° | 179.7° |
| N07 | C24 | N08 | C25 | 179.5° | 179.7° |
| C24 | N07 | C23 | H14 | 0.5° | 90.0° |
| C24 | N07 | C23 | H15 | 120.6° | 29.9° |
| C24 | N07 | C23 | H16 | 119.5° | 150.0° |
| S01 | C24 | N08 | C25 | 0.3° | 0.0° |
| C24 | S01 | C27 | C25 | 0.3° | 0.0° |
| C24 | S01 | C27 | S02 | 180.0° | 179.9° |
| N08 | C24 | S01 | C27 | 0.4° | 0.0° |
| C24 | N08 | C25 | C27 | 0.0° | 0.0° |
| C24 | N08 | C25 | C26 | 179.8° | 179.9° |
| S01 | C27 | C25 | N08 | 0.3° | 0.0° |
| S01 | C27 | C25 | S02 | 179.7° | 179.9° |
| S01 | C27 | C25 | C26 | 180.0° | 179.9° |
| S01 | C27 | S02 | O04 | 4.6° | 83.5° |
| S01 | C27 | S02 | O05 | 115.1° | 143.6° |
| S01 | C27 | S02 | N09 | 125.6° | 30.0° |
| N08 | C25 | C27 | C26 | 179.8° | 179.9° |
| N08 | C25 | C27 | S02 | 180.0° | 180.0° |
| N08 | C25 | C26 | H7 | 0.0° | 90.1° |
| N08 | C25 | C26 | H8 | 120.0° | 29.9° |
| N08 | C25 | C26 | H9 | 120.0° | 149.9° |
| C25 | C27 | S02 | O04 | 175.7° | 96.4° |
| C25 | C27 | S02 | O05 | 64.6° | 36.5° |
| C25 | C27 | S02 | N09 | 54.7° | 150.0° |
| C27 | C25 | C26 | H7 | 179.8° | 90.1° |
| C27 | C25 | C26 | H8 | 59.7° | 150.0° |
| C27 | C25 | C26 | H9 | 60.3° | 29.9° |
| C26 | C25 | C27 | S02 | 0.3° | 0.1° |
| C25 | C26 | H7 | H8 | 120.0° | 120.0° |
| C25 | C26 | H7 | H9 | 120.0° | 120.0° |
| C25 | C26 | H8 | H9 | 120.0° | 120.0° |
| C27 | S02 | O04 | O05 | 119.0° | 122.9° |
| C27 | S02 | O04 | N09 | 120.4° | 114.1° |
| C27 | S02 | O05 | N09 | 119.1° | 114.1° |
| C27 | S02 | N09 | H17 | 180.0° | 0.0° |
| C27 | S02 | N09 | H18 | 60.0° | 180.0° |
| O04 | S02 | O05 | N09 | 120.9° | 123.0° |
| O04 | S02 | N09 | H17 | 59.1° | 113.6° |
| O04 | S02 | N09 | H18 | 179.1° | 66.5° |
| O05 | S02 | N09 | H17 | 61.4° | 113.5° |
| O05 | S02 | N09 | H18 | 58.6° | 66.5° |
| S02 | N09 | H17 | H18 | 120.0° | 180.0° |
| H1 | C10 | C11 | H10 | 0.0° | 0.3° |
| H2 | C13 | C12 | H11 | 0.6° | 0.0° |
| H3 | C17 | C16 | H12 | 0.0° | 0.1° |
| H4 | C20 | C19 | H13 | 0.1° | 0.0° |
| H7 | C26 | H8 | H9 | 120.0° | 120.0° |
| H10 | C11 | C12 | H11 | 0.3° | 0.0° |
| H14 | C23 | H15 | H16 | 120.0° | 120.0° |
