A1B00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C19 | C16 | sing | 1.53Å | 1.52Å | |
| C12 | N13 | doub | 1.31Å | 1.32Å | Aromatic |
| C12 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C16 | N15 | sing | 1.46Å | 1.50Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| N15 | C14 | sing | 1.39Å | 1.46Å | |
| N13 | C21 | sing | 1.34Å | 1.35Å | Aromatic |
| C14 | N28 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | C22 | doub | 1.41Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.42Å | 1.37Å | Aromatic |
| N28 | C20 | sing | 1.34Å | 1.35Å | Aromatic |
| C22 | C23 | sing | 1.36Å | 1.39Å | Aromatic |
| C20 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C23 | CL1 | sing | 1.74Å | 1.79Å | |
| C23 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.36Å | 1.39Å | Aromatic |
| C24 | CL2 | sing | 1.74Å | 1.79Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| N15 | H13 | sing | 0.97Å | 1.00Å | |
| C12 | S1 | sing | 1.76Å | 240.93Å | |
| S1 | C1 | sing | 1.81Å | 0.00Å | |
| S1 | O1 | doub | 1.42Å | 0.00Å | |
| S1 | O2 | doub | 1.42Å | 0.00Å | |
| C1 | H1 | sing | 1.09Å | 0.00Å | |
| C1 | H14 | sing | 1.09Å | 0.00Å | |
| C1 | H15 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C19 | 109.1° | 109.4° |
| C17 | C16 | N15 | 108.9° | 109.4° |
| C17 | C16 | C18 | 108.5° | 109.5° |
| C16 | C17 | H2 | 109.5° | 109.5° |
| C16 | C17 | H3 | 109.5° | 109.5° |
| C16 | C17 | H4 | 109.5° | 109.5° |
| C19 | C16 | N15 | 110.3° | 109.5° |
| C19 | C16 | C18 | 109.8° | 109.5° |
| C16 | C19 | H8 | 109.5° | 109.5° |
| C16 | C19 | H9 | 109.5° | 109.5° |
| C16 | C19 | H10 | 109.5° | 109.5° |
| N13 | C12 | C14 | 119.6° | 120.7° |
| C12 | N13 | C21 | 121.4° | 119.8° |
| N13 | C12 | S1 | 116.8° | 119.7° |
| C12 | C14 | N15 | 119.6° | 119.8° |
| C12 | C14 | N28 | 119.3° | 120.5° |
| C14 | C12 | S1 | 121.9° | 119.7° |
| N15 | C16 | C18 | 110.2° | 109.5° |
| C16 | N15 | C14 | 122.6° | 120.0° |
| C16 | N15 | H13 | 106.1° | 120.0° |
| C16 | C18 | H5 | 109.5° | 109.4° |
| C16 | C18 | H6 | 109.4° | 109.5° |
| C16 | C18 | H7 | 109.5° | 109.4° |
| N15 | C14 | N28 | 121.1° | 119.7° |
| C14 | N15 | H13 | 106.1° | 120.0° |
| N13 | C21 | C22 | 121.7° | 120.9° |
| N13 | C21 | C20 | 118.5° | 119.7° |
| C14 | N28 | C20 | 120.6° | 119.6° |
| C22 | C21 | C20 | 119.9° | 119.3° |
| C21 | C22 | C23 | 120.0° | 119.8° |
| C21 | C22 | H11 | 120.0° | 120.1° |
| C21 | C20 | N28 | 120.6° | 119.7° |
| C21 | C20 | C25 | 120.1° | 119.4° |
| N28 | C20 | C25 | 119.3° | 121.0° |
| C22 | C23 | CL1 | 120.3° | 119.5° |
| C22 | C23 | C24 | 120.0° | 120.9° |
| C23 | C22 | H11 | 120.0° | 120.1° |
| C20 | C25 | C24 | 120.1° | 119.7° |
| C20 | C25 | H12 | 120.0° | 120.1° |
| CL1 | C23 | C24 | 119.7° | 119.6° |
| C23 | C24 | C25 | 120.0° | 120.9° |
| C23 | C24 | CL2 | 119.9° | 119.5° |
| C25 | C24 | CL2 | 120.0° | 119.5° |
| C24 | C25 | H12 | 120.0° | 120.1° |
| H2 | C17 | H3 | 109.4° | 109.5° |
| H2 | C17 | H4 | 109.4° | 109.4° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H5 | C18 | H7 | 109.4° | 109.4° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.4° | 109.4° |
| H8 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.4° |
| C12 | S1 | C1 | 90.0° | 104.4° |
| C12 | S1 | O1 | 90.0° | 104.3° |
| C12 | S1 | O2 | 90.0° | 104.3° |
| C1 | S1 | O1 | 90.0° | 110.6° |
| C1 | S1 | O2 | 90.0° | 110.5° |
| S1 | C1 | H1 | 90.0° | 109.5° |
| S1 | C1 | H14 | 90.0° | 109.4° |
| S1 | C1 | H15 | 90.0° | 109.5° |
| O1 | S1 | O2 | 90.0° | 121.0° |
| H1 | C1 | H14 | 90.0° | 109.5° |
| H1 | C1 | H15 | 90.0° | 109.6° |
| H14 | C1 | H15 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C19 | N15 | 119.6° | 119.9° |
| C17 | C16 | C19 | C18 | 118.8° | 120.0° |
| C17 | C16 | N15 | C18 | 119.0° | 120.0° |
| C17 | C16 | N15 | C14 | 163.5° | 180.0° |
| C16 | C17 | H2 | H3 | 120.0° | 120.0° |
| C16 | C17 | H2 | H4 | 120.0° | 120.0° |
| C16 | C17 | H3 | H4 | 120.0° | 120.0° |
| C17 | C16 | C18 | H5 | 180.0° | 60.0° |
| C17 | C16 | C18 | H6 | 60.0° | 60.0° |
| C17 | C16 | C18 | H7 | 60.0° | 180.0° |
| C17 | C16 | C19 | H8 | 180.0° | 180.0° |
| C17 | C16 | C19 | H9 | 60.0° | 60.0° |
| C17 | C16 | C19 | H10 | 60.0° | 60.0° |
| C17 | C16 | N15 | H13 | 41.6° | 0.0° |
| C19 | C16 | N15 | C18 | 121.4° | 120.1° |
| C19 | C16 | N15 | C14 | 43.8° | 60.0° |
| C19 | C16 | C17 | H2 | 180.0° | 60.0° |
| C19 | C16 | C17 | H3 | 60.0° | 60.0° |
| C19 | C16 | C17 | H4 | 60.0° | 180.0° |
| C19 | C16 | C18 | H5 | 60.9° | 180.0° |
| C19 | C16 | C18 | H6 | 179.1° | 60.0° |
| C19 | C16 | C18 | H7 | 59.1° | 60.1° |
| C16 | C19 | H8 | H9 | 120.0° | 120.0° |
| C16 | C19 | H8 | H10 | 120.0° | 120.1° |
| C16 | C19 | H9 | H10 | 120.0° | 120.1° |
| C19 | C16 | N15 | H13 | 78.1° | 120.0° |
| N13 | C12 | C14 | S1 | 164.5° | 179.7° |
| N13 | C12 | C14 | N15 | 179.8° | 180.0° |
| N13 | C12 | C14 | N28 | 0.2° | 0.0° |
| C12 | N13 | C21 | C22 | 179.9° | 180.0° |
| C12 | N13 | C21 | C20 | 0.1° | 0.1° |
| N13 | C12 | S1 | C1 | 90.0° | 99.3° |
| N13 | C12 | S1 | O1 | 90.0° | 144.6° |
| N13 | C12 | S1 | O2 | 90.0° | 16.8° |
| C12 | C14 | N15 | C16 | 140.9° | 174.3° |
| C12 | C14 | N15 | N28 | 179.5° | 180.0° |
| C14 | C12 | N13 | C21 | 0.0° | 0.1° |
| C12 | C14 | N28 | C20 | 0.4° | 0.0° |
| C12 | C14 | N15 | H13 | 19.1° | 5.7° |
| C14 | C12 | S1 | C1 | 90.0° | 80.4° |
| C14 | C12 | S1 | O1 | 90.0° | 35.7° |
| C14 | C12 | S1 | O2 | 90.0° | 163.5° |
| C16 | N15 | C14 | H13 | 121.8° | 180.0° |
| C16 | N15 | C14 | N28 | 39.6° | 5.7° |
| N15 | C16 | C17 | H2 | 59.5° | 60.0° |
| N15 | C16 | C17 | H3 | 60.4° | 180.0° |
| N15 | C16 | C17 | H4 | 179.5° | 60.0° |
| N15 | C16 | C18 | H5 | 60.8° | 60.0° |
| N15 | C16 | C18 | H6 | 59.2° | 179.9° |
| N15 | C16 | C18 | H7 | 179.2° | 60.0° |
| N15 | C16 | C19 | H8 | 60.4° | 60.1° |
| N15 | C16 | C19 | H9 | 179.6° | 180.0° |
| N15 | C16 | C19 | H10 | 59.6° | 60.0° |
| C18 | C16 | N15 | C14 | 77.6° | 60.0° |
| C18 | C16 | C17 | H2 | 60.5° | 180.0° |
| C18 | C16 | C17 | H3 | 179.6° | 60.0° |
| C18 | C16 | C17 | H4 | 59.5° | 60.0° |
| C16 | C18 | H5 | H6 | 120.0° | 120.0° |
| C16 | C18 | H5 | H7 | 120.0° | 119.9° |
| C16 | C18 | H6 | H7 | 120.0° | 120.0° |
| C18 | C16 | C19 | H8 | 61.2° | 60.0° |
| C18 | C16 | C19 | H9 | 58.8° | 60.0° |
| C18 | C16 | C19 | H10 | 178.8° | 180.0° |
| C18 | C16 | N15 | H13 | 160.6° | 120.0° |
| N15 | C14 | N28 | C20 | 179.9° | 180.0° |
| N15 | C14 | C12 | S1 | 15.2° | 0.3° |
| N13 | C21 | C22 | C20 | 180.0° | 179.9° |
| N13 | C21 | C20 | N28 | 0.1° | 0.1° |
| N13 | C21 | C22 | C23 | 180.0° | 180.0° |
| N13 | C21 | C20 | C25 | 179.9° | 180.0° |
| N13 | C21 | C22 | H11 | 0.1° | 0.0° |
| C21 | N13 | C12 | S1 | 165.3° | 179.8° |
| C14 | N28 | C20 | C21 | 0.3° | 0.0° |
| C14 | N28 | C20 | C25 | 179.7° | 180.0° |
| N28 | C14 | N15 | H13 | 161.4° | 174.3° |
| N28 | C14 | C12 | S1 | 164.3° | 179.7° |
| C22 | C21 | C20 | N28 | 179.9° | 180.0° |
| C21 | C22 | C23 | H11 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.0° | 0.1° |
| C21 | C22 | C23 | CL1 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C20 | N28 | C25 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | C25 | C24 | 0.0° | 0.1° |
| C20 | C21 | C22 | H11 | 180.0° | 179.9° |
| C21 | C20 | C25 | H12 | 180.0° | 179.9° |
| N28 | C20 | C25 | C24 | 179.9° | 180.0° |
| N28 | C20 | C25 | H12 | 0.1° | 0.0° |
| C22 | C23 | CL1 | C24 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | CL2 | 180.0° | 180.0° |
| C20 | C25 | C24 | C23 | 0.0° | 0.0° |
| C20 | C25 | C24 | H12 | 180.0° | 180.0° |
| C20 | C25 | C24 | CL2 | 180.0° | 180.0° |
| CL1 | C23 | C24 | C25 | 180.0° | 180.0° |
| CL1 | C23 | C24 | CL2 | 0.0° | 0.0° |
| CL1 | C23 | C22 | H11 | 0.0° | 0.0° |
| C23 | C24 | C25 | CL2 | 180.0° | 180.0° |
| C24 | C23 | C22 | H11 | 180.0° | 180.0° |
| C23 | C24 | C25 | H12 | 180.0° | 180.0° |
| CL2 | C24 | C25 | H12 | 0.0° | 0.1° |
| H2 | C17 | H3 | H4 | 120.0° | 120.0° |
| H5 | C18 | H6 | H7 | 120.0° | 120.0° |
| H8 | C19 | H9 | H10 | 120.0° | 119.9° |
| C12 | S1 | C1 | O1 | 90.0° | 111.6° |
| C12 | S1 | C1 | O2 | 90.0° | 111.6° |
| C12 | S1 | O1 | O2 | 90.0° | 116.7° |
| C12 | S1 | C1 | H1 | 90.0° | 60.1° |
| C12 | S1 | C1 | H14 | 90.0° | 180.0° |
| C12 | S1 | C1 | H15 | 90.0° | 60.1° |
| C1 | S1 | O1 | O2 | 90.0° | 131.6° |
| S1 | C1 | H1 | H14 | 90.0° | 120.0° |
| S1 | C1 | H1 | H15 | 90.0° | 120.0° |
| S1 | C1 | H14 | H15 | 90.0° | 119.9° |
| O1 | S1 | C1 | H1 | 90.0° | 51.6° |
| O1 | S1 | C1 | H14 | 90.0° | 68.4° |
| O1 | S1 | C1 | H15 | 90.0° | 171.7° |
| O2 | S1 | C1 | H1 | 90.0° | 171.6° |
| O2 | S1 | C1 | H14 | 90.0° | 68.4° |
| O2 | S1 | C1 | H15 | 90.0° | 51.5° |
| H1 | C1 | H14 | H15 | 90.0° | 120.1° |
