A1AIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C14 | sing | 1.48Å | 1.52Å | |
| C09 | C08 | doub | 1.41Å | 1.38Å | Aromatic |
| C13 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C23 | doub | 1.42Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C08 | S07 | sing | 1.76Å | 1.82Å | |
| C17 | C24 | sing | 1.43Å | 1.52Å | |
| C17 | C18 | doub | 1.46Å | 1.41Å | Aromatic |
| C23 | C18 | sing | 1.41Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| O05 | C04 | doub | 1.21Å | 1.26Å | |
| C24 | N25 | trip | 1.14Å | 1.13Å | |
| S07 | C02 | sing | 1.81Å | 1.81Å | |
| C02 | C04 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | O06 | sing | 1.34Å | 1.26Å | |
| C19 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| O06 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N11 | C12 | 121.1° | 122.1° |
| N11 | C10 | C09 | 121.4° | 120.6° |
| N11 | C10 | H7 | 119.3° | 119.7° |
| N11 | C12 | C13 | 121.5° | 121.2° |
| N11 | C12 | H8 | 119.2° | 119.4° |
| C10 | C09 | C14 | 121.4° | 120.6° |
| C10 | C09 | C08 | 118.4° | 118.8° |
| C09 | C10 | H7 | 119.3° | 119.7° |
| C12 | C13 | C08 | 118.3° | 119.2° |
| C13 | C12 | H8 | 119.3° | 119.4° |
| C12 | C13 | H9 | 120.9° | 120.3° |
| C16 | C15 | C14 | 120.1° | 121.6° |
| C15 | C16 | C17 | 119.9° | 120.8° |
| C16 | C15 | H10 | 119.9° | 119.2° |
| C15 | C16 | H11 | 120.0° | 119.6° |
| C15 | C14 | C09 | 119.8° | 119.9° |
| C15 | C14 | C23 | 120.1° | 120.3° |
| C14 | C15 | H10 | 119.9° | 119.2° |
| C14 | C09 | C08 | 120.2° | 120.6° |
| C09 | C14 | C23 | 120.1° | 119.8° |
| C09 | C08 | C13 | 119.3° | 118.1° |
| C09 | C08 | S07 | 119.8° | 120.9° |
| C13 | C08 | S07 | 120.9° | 121.0° |
| C08 | C13 | H9 | 120.8° | 120.4° |
| C16 | C17 | C24 | 119.7° | 120.5° |
| C16 | C17 | C18 | 120.0° | 119.0° |
| C17 | C16 | H11 | 120.1° | 119.6° |
| C14 | C23 | C18 | 119.6° | 119.4° |
| C14 | C23 | C22 | 120.4° | 121.3° |
| C01 | C02 | S07 | 108.8° | 109.5° |
| C01 | C02 | C04 | 110.1° | 109.5° |
| C01 | C02 | C03 | 109.8° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C08 | S07 | C02 | 110.1° | 100.0° |
| C24 | C17 | C18 | 120.3° | 120.5° |
| C17 | C24 | N25 | 179.7° | 179.9° |
| C17 | C18 | C23 | 120.2° | 119.0° |
| C17 | C18 | C19 | 119.7° | 121.4° |
| C18 | C23 | C22 | 120.0° | 119.3° |
| C23 | C18 | C19 | 120.0° | 119.6° |
| C23 | C22 | C21 | 120.0° | 119.6° |
| C23 | C22 | H15 | 120.0° | 120.2° |
| O05 | C04 | C02 | 120.3° | 120.0° |
| O05 | C04 | O06 | 119.9° | 120.0° |
| S07 | C02 | C04 | 109.2° | 109.5° |
| S07 | C02 | C03 | 109.3° | 109.5° |
| C04 | C02 | C03 | 109.5° | 109.5° |
| C02 | C04 | O06 | 119.8° | 120.0° |
| C02 | C03 | H4 | 109.5° | 109.5° |
| C02 | C03 | H5 | 109.4° | 109.4° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| C18 | C19 | C20 | 119.9° | 119.6° |
| C18 | C19 | H12 | 120.0° | 120.2° |
| C22 | C21 | C20 | 119.9° | 120.9° |
| C22 | C21 | H14 | 120.0° | 119.5° |
| C21 | C22 | H15 | 120.0° | 120.2° |
| C04 | O06 | H16 | 109.5° | 117.0° |
| C19 | C20 | C21 | 120.2° | 120.9° |
| C20 | C19 | H12 | 120.0° | 120.2° |
| C19 | C20 | H13 | 119.9° | 119.5° |
| C21 | C20 | H13 | 119.9° | 119.6° |
| C20 | C21 | H14 | 120.1° | 119.6° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H4 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C10 | C09 | H7 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 0.2° | 0.2° |
| N11 | C10 | C09 | C14 | 179.9° | 180.0° |
| N11 | C10 | C09 | C08 | 0.6° | 0.0° |
| C10 | N11 | C12 | H8 | 179.8° | 179.7° |
| C12 | N11 | C10 | C09 | 0.4° | 0.2° |
| N11 | C12 | C13 | H8 | 180.0° | 179.9° |
| N11 | C12 | C13 | C08 | 0.3° | 0.0° |
| C12 | N11 | C10 | H7 | 179.6° | 179.8° |
| N11 | C12 | C13 | H9 | 179.7° | 179.9° |
| C10 | C09 | C14 | C15 | 71.7° | 65.2° |
| C10 | C09 | C14 | C08 | 179.3° | 180.0° |
| C10 | C09 | C08 | C13 | 0.6° | 0.2° |
| C10 | C09 | C14 | C23 | 108.7° | 115.0° |
| C10 | C09 | C08 | S07 | 180.0° | 180.0° |
| C12 | C13 | C08 | C09 | 0.5° | 0.2° |
| C12 | C13 | C08 | H9 | 180.0° | 179.9° |
| C12 | C13 | C08 | S07 | 179.9° | 180.0° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C16 | C15 | C14 | C09 | 179.8° | 179.9° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C16 | C15 | C14 | C23 | 0.2° | 0.2° |
| C15 | C16 | C17 | C24 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C14 | C09 | C23 | 179.6° | 179.7° |
| C15 | C14 | C09 | C08 | 107.7° | 114.8° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C23 | C18 | 0.1° | 0.5° |
| C15 | C14 | C23 | C22 | 179.8° | 179.7° |
| C14 | C15 | C16 | H11 | 179.8° | 180.0° |
| C14 | C09 | C08 | C13 | 180.0° | 179.8° |
| C14 | C09 | C08 | S07 | 0.6° | 0.0° |
| C09 | C14 | C23 | C18 | 179.7° | 179.8° |
| C09 | C14 | C23 | C22 | 0.2° | 0.6° |
| C14 | C09 | C10 | H7 | 0.1° | 0.0° |
| C09 | C14 | C15 | H10 | 0.2° | 0.0° |
| C09 | C08 | C13 | S07 | 179.4° | 179.8° |
| C08 | C09 | C14 | C23 | 72.0° | 65.0° |
| C09 | C08 | S07 | C02 | 150.6° | 174.2° |
| C08 | C09 | C10 | H7 | 179.4° | 180.0° |
| C09 | C08 | C13 | H9 | 179.6° | 179.7° |
| C13 | C08 | S07 | C02 | 30.0° | 6.1° |
| C08 | C13 | C12 | H8 | 179.7° | 179.9° |
| C16 | C17 | C24 | C18 | 180.0° | 180.0° |
| C16 | C17 | C18 | C23 | 0.1° | 0.2° |
| C16 | C17 | C24 | N25 | 11.4° | 15.1° |
| C16 | C17 | C18 | C19 | 179.9° | 179.9° |
| C17 | C16 | C15 | H10 | 179.8° | 180.0° |
| C14 | C23 | C18 | C17 | 0.0° | 0.5° |
| C14 | C23 | C18 | C22 | 179.9° | 179.2° |
| C14 | C23 | C18 | C19 | 180.0° | 179.7° |
| C14 | C23 | C22 | C21 | 179.9° | 179.7° |
| C23 | C14 | C15 | H10 | 179.8° | 179.8° |
| C14 | C23 | C22 | H15 | 0.1° | 0.5° |
| C01 | C02 | S07 | C08 | 42.3° | 58.8° |
| C01 | C02 | C04 | O05 | 0.0° | 120.0° |
| C01 | C02 | S07 | C04 | 120.2° | 120.0° |
| C01 | C02 | S07 | C03 | 119.9° | 119.9° |
| C01 | C02 | C04 | C03 | 120.8° | 120.0° |
| C01 | C02 | C04 | O06 | 179.8° | 60.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 180.0° | 64.8° |
| C01 | C02 | C03 | H5 | 60.0° | 175.2° |
| C01 | C02 | C03 | H6 | 60.0° | 55.2° |
| C08 | S07 | C02 | C04 | 78.0° | 61.3° |
| C08 | S07 | C02 | C03 | 162.2° | 178.7° |
| S07 | C08 | C13 | H9 | 0.1° | 0.0° |
| C24 | C17 | C18 | C23 | 179.9° | 179.8° |
| C24 | C17 | C18 | C19 | 0.1° | 0.0° |
| C24 | C17 | C16 | H11 | 0.0° | 0.0° |
| C17 | C18 | C23 | C19 | 180.0° | 179.8° |
| C17 | C18 | C23 | C22 | 180.0° | 179.7° |
| C18 | C17 | C24 | N25 | 168.6° | 165.0° |
| C17 | C18 | C19 | C20 | 180.0° | 180.0° |
| C18 | C17 | C16 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | H12 | 0.1° | 0.1° |
| C18 | C23 | C22 | C21 | 0.1° | 0.5° |
| C23 | C18 | C19 | C20 | 0.0° | 0.2° |
| C23 | C18 | C19 | H12 | 180.0° | 179.8° |
| C18 | C23 | C22 | H15 | 179.9° | 179.7° |
| C22 | C23 | C18 | C19 | 0.0° | 0.4° |
| C23 | C22 | C21 | H15 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 0.1° | 0.3° |
| C23 | C22 | C21 | H14 | 179.9° | 179.8° |
| O05 | C04 | C02 | S07 | 119.5° | 0.1° |
| O05 | C04 | C02 | O06 | 179.8° | 180.0° |
| O05 | C04 | C02 | C03 | 120.8° | 120.1° |
| O05 | C04 | O06 | H16 | 0.0° | 0.0° |
| S07 | C02 | C04 | C03 | 119.7° | 120.0° |
| S07 | C02 | C04 | O06 | 60.7° | 180.0° |
| S07 | C02 | C01 | H1 | 180.0° | 171.0° |
| S07 | C02 | C01 | H2 | 60.0° | 69.0° |
| S07 | C02 | C01 | H3 | 60.0° | 51.0° |
| S07 | C02 | C03 | H4 | 60.7° | 175.2° |
| S07 | C02 | C03 | H5 | 59.3° | 55.2° |
| S07 | C02 | C03 | H6 | 179.3° | 64.8° |
| C04 | C02 | C01 | H1 | 60.3° | 50.9° |
| C04 | C02 | C01 | H2 | 179.7° | 171.0° |
| C04 | C02 | C01 | H3 | 59.7° | 69.1° |
| C04 | C02 | C03 | H4 | 59.0° | 55.2° |
| C04 | C02 | C03 | H5 | 179.0° | 64.8° |
| C04 | C02 | C03 | H6 | 61.0° | 175.2° |
| C02 | C04 | O06 | H16 | 179.8° | 180.0° |
| C03 | C02 | C04 | O06 | 59.0° | 60.0° |
| C03 | C02 | C01 | H1 | 60.4° | 69.0° |
| C03 | C02 | C01 | H2 | 59.6° | 51.0° |
| C03 | C02 | C01 | H3 | 179.6° | 170.9° |
| C02 | C03 | H4 | H5 | 120.0° | 119.9° |
| C02 | C03 | H4 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H6 | 120.0° | 120.0° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H13 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C22 | C21 | C20 | H14 | 180.0° | 179.9° |
| C22 | C21 | C20 | H13 | 180.0° | 180.0° |
| C19 | C20 | C21 | H13 | 180.0° | 179.9° |
| C19 | C20 | C21 | H14 | 179.9° | 179.9° |
| C21 | C20 | C19 | H12 | 180.0° | 180.0° |
| C20 | C21 | C22 | H15 | 179.9° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | H5 | H6 | 120.0° | 120.0° |
| H8 | C12 | C13 | H9 | 0.3° | 0.0° |
| H10 | C15 | C16 | H11 | 0.2° | 0.1° |
| H12 | C19 | C20 | H13 | 0.1° | 0.0° |
| H13 | C20 | C21 | H14 | 0.0° | 0.1° |
| H14 | C21 | C22 | H15 | 0.1° | 0.0° |
