A1AUT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL22 | C21 | sing | 1.74Å | 1.78Å | |
| C23 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C23 | C04 | sing | 1.41Å | 1.42Å | Aromatic |
| C21 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
| N03 | C04 | sing | 1.35Å | 1.46Å | Aromatic |
| N03 | C02 | doub | 1.28Å | 1.39Å | Aromatic |
| O11 | S10 | doub | 1.42Å | 1.47Å | |
| C04 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | N09 | sing | 1.40Å | 1.46Å | |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| N09 | S10 | sing | 1.66Å | 1.72Å | |
| O20 | S10 | doub | 1.42Å | 1.47Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | S06 | sing | 1.76Å | 1.69Å | Aromatic |
| S10 | C12 | sing | 1.76Å | 1.83Å | |
| C05 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | S06 | sing | 1.76Å | 1.67Å | Aromatic |
| C12 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| O14 | C13 | sing | 1.36Å | 1.42Å | |
| C13 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.80Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| N09 | H9 | sing | 0.97Å | 1.00Å | |
| O14 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL22 | C21 | C23 | 120.8° | 119.7° |
| CL22 | C21 | C08 | 118.4° | 119.6° |
| C21 | C23 | C04 | 119.1° | 120.7° |
| C23 | C21 | C08 | 120.8° | 120.7° |
| C21 | C23 | H3 | 120.5° | 119.7° |
| C23 | C04 | N03 | 123.8° | 128.8° |
| C23 | C04 | C05 | 120.3° | 118.5° |
| C04 | C23 | H3 | 120.4° | 119.7° |
| C21 | C08 | N09 | 120.3° | 120.1° |
| C21 | C08 | C07 | 120.1° | 119.8° |
| C04 | N03 | C02 | 109.1° | 118.1° |
| N03 | C04 | C05 | 115.9° | 112.7° |
| N03 | C02 | C01 | 125.2° | 124.8° |
| N03 | C02 | S06 | 110.6° | 110.5° |
| O11 | S10 | N09 | 108.6° | 106.4° |
| O11 | S10 | O20 | 104.4° | 123.1° |
| O11 | S10 | C12 | 111.7° | 106.4° |
| C04 | C05 | C07 | 120.0° | 120.4° |
| C04 | C05 | S06 | 107.0° | 108.3° |
| N09 | C08 | C07 | 119.6° | 120.1° |
| C08 | N09 | S10 | 119.7° | 120.0° |
| C08 | N09 | H9 | 106.8° | 120.0° |
| C08 | C07 | C05 | 119.6° | 120.0° |
| C08 | C07 | H7 | 120.2° | 120.0° |
| N09 | S10 | O20 | 108.9° | 106.4° |
| N09 | S10 | C12 | 112.6° | 107.3° |
| S10 | N09 | H9 | 106.9° | 120.0° |
| O20 | S10 | C12 | 110.3° | 106.4° |
| C01 | C02 | S06 | 124.2° | 124.8° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.4° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | S06 | C05 | 97.4° | 90.4° |
| S10 | C12 | C19 | 118.4° | 120.0° |
| S10 | C12 | C13 | 120.3° | 120.0° |
| C07 | C05 | S06 | 133.0° | 131.3° |
| C05 | C07 | H7 | 120.2° | 120.0° |
| C19 | C12 | C13 | 121.3° | 120.0° |
| C12 | C19 | C18 | 119.6° | 120.1° |
| C12 | C19 | H2 | 120.2° | 120.0° |
| C12 | C13 | O14 | 120.1° | 120.1° |
| C12 | C13 | C15 | 118.9° | 119.8° |
| C19 | C18 | C17 | 119.6° | 120.1° |
| C18 | C19 | H2 | 120.2° | 120.0° |
| C19 | C18 | H8 | 120.2° | 120.0° |
| O14 | C13 | C15 | 120.9° | 120.1° |
| C13 | O14 | H10 | 109.5° | 114.0° |
| C13 | C15 | C17 | 119.4° | 119.9° |
| C13 | C15 | CL16 | 121.5° | 120.0° |
| C18 | C17 | C15 | 121.2° | 120.0° |
| C18 | C17 | H1 | 119.4° | 120.0° |
| C17 | C18 | H8 | 120.2° | 119.9° |
| C17 | C15 | CL16 | 119.1° | 120.0° |
| C15 | C17 | H1 | 119.4° | 120.0° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL22 | C21 | C23 | C08 | 179.0° | 180.0° |
| CL22 | C21 | C23 | C04 | 179.2° | 180.0° |
| CL22 | C21 | C08 | N09 | 0.0° | 0.1° |
| CL22 | C21 | C08 | C07 | 179.9° | 180.0° |
| CL22 | C21 | C23 | H3 | 0.8° | 0.3° |
| C21 | C23 | C04 | H3 | 180.0° | 179.7° |
| C21 | C23 | C04 | N03 | 179.7° | 180.0° |
| C21 | C23 | C04 | C05 | 0.1° | 0.1° |
| C23 | C21 | C08 | N09 | 179.0° | 180.0° |
| C23 | C21 | C08 | C07 | 0.8° | 0.0° |
| C04 | C23 | C21 | C08 | 0.2° | 0.0° |
| C23 | C04 | N03 | C05 | 179.8° | 179.9° |
| C23 | C04 | N03 | C02 | 180.0° | 180.0° |
| C23 | C04 | C05 | C07 | 0.5° | 0.0° |
| C23 | C04 | C05 | S06 | 179.7° | 180.0° |
| C21 | C08 | N09 | C07 | 179.8° | 180.0° |
| C21 | C08 | N09 | S10 | 109.7° | 147.8° |
| C21 | C08 | C07 | C05 | 1.3° | 0.0° |
| C08 | C21 | C23 | H3 | 179.8° | 179.7° |
| C21 | C08 | C07 | H7 | 178.8° | 180.0° |
| C21 | C08 | N09 | H9 | 128.8° | 32.3° |
| C04 | N03 | C02 | C01 | 179.9° | 180.0° |
| C04 | N03 | C02 | S06 | 0.3° | 0.0° |
| N03 | C04 | C05 | C07 | 179.3° | 180.0° |
| N03 | C04 | C05 | S06 | 0.5° | 0.0° |
| N03 | C04 | C23 | H3 | 0.3° | 0.4° |
| C02 | N03 | C04 | C05 | 0.2° | 0.0° |
| N03 | C02 | C01 | S06 | 179.5° | 179.9° |
| N03 | C02 | S06 | C05 | 0.5° | 0.0° |
| N03 | C02 | C01 | H4 | 0.0° | 90.0° |
| N03 | C02 | C01 | H5 | 120.0° | 30.1° |
| N03 | C02 | C01 | H6 | 120.0° | 150.1° |
| O11 | S10 | N09 | C08 | 47.2° | 178.7° |
| O11 | S10 | N09 | O20 | 113.1° | 132.9° |
| O11 | S10 | N09 | C12 | 124.2° | 113.6° |
| O11 | S10 | O20 | C12 | 120.1° | 123.0° |
| O11 | S10 | C12 | C19 | 1.2° | 129.8° |
| O11 | S10 | C12 | C13 | 177.4° | 50.5° |
| O11 | S10 | N09 | H9 | 168.6° | 1.4° |
| C04 | C05 | C07 | C08 | 1.1° | 0.0° |
| C04 | C05 | S06 | C02 | 0.6° | 0.0° |
| C04 | C05 | C07 | S06 | 179.7° | 180.0° |
| C05 | C04 | C23 | H3 | 179.9° | 179.7° |
| C04 | C05 | C07 | H7 | 178.9° | 180.0° |
| C08 | N09 | S10 | H9 | 121.4° | 179.9° |
| C08 | N09 | S10 | O20 | 160.3° | 45.9° |
| C08 | N09 | S10 | C12 | 77.1° | 67.6° |
| N09 | C08 | C07 | C05 | 178.6° | 180.0° |
| N09 | C08 | C07 | H7 | 1.4° | 0.0° |
| C07 | C08 | N09 | S10 | 70.4° | 32.2° |
| C08 | C07 | C05 | H7 | 180.0° | 180.0° |
| C08 | C07 | C05 | S06 | 179.2° | 180.0° |
| C07 | C08 | N09 | H9 | 51.0° | 147.7° |
| N09 | S10 | O20 | C12 | 124.1° | 114.1° |
| N09 | S10 | C12 | C19 | 123.7° | 116.6° |
| N09 | S10 | C12 | C13 | 54.9° | 63.1° |
| O20 | S10 | C12 | C19 | 114.4° | 3.1° |
| O20 | S10 | C12 | C13 | 67.0° | 176.6° |
| O20 | S10 | N09 | H9 | 78.3° | 134.2° |
| C01 | C02 | S06 | C05 | 179.9° | 179.9° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | S06 | C05 | C07 | 179.2° | 180.0° |
| S06 | C02 | C01 | H4 | 179.5° | 89.9° |
| S06 | C02 | C01 | H5 | 59.5° | 150.0° |
| S06 | C02 | C01 | H6 | 60.4° | 30.0° |
| S10 | C12 | C19 | C13 | 178.6° | 179.7° |
| S10 | C12 | C19 | C18 | 179.4° | 179.7° |
| S10 | C12 | C13 | O14 | 0.0° | 0.3° |
| S10 | C12 | C13 | C15 | 179.9° | 179.7° |
| S10 | C12 | C19 | H2 | 0.6° | 0.3° |
| C12 | S10 | N09 | H9 | 44.4° | 112.2° |
| S06 | C05 | C07 | H7 | 0.8° | 0.0° |
| C12 | C19 | C18 | H2 | 180.0° | 180.0° |
| C19 | C12 | C13 | O14 | 178.6° | 180.0° |
| C19 | C12 | C13 | C15 | 1.5° | 0.0° |
| C12 | C19 | C18 | C17 | 0.5° | 0.0° |
| C12 | C19 | C18 | H8 | 179.5° | 180.0° |
| C13 | C12 | C19 | C18 | 0.9° | 0.0° |
| C12 | C13 | O14 | C15 | 179.9° | 179.9° |
| C12 | C13 | C15 | C17 | 1.8° | 0.0° |
| C12 | C13 | C15 | CL16 | 179.7° | 180.0° |
| C13 | C12 | C19 | H2 | 179.2° | 180.0° |
| C12 | C13 | O14 | H10 | 180.0° | 95.0° |
| C19 | C18 | C17 | H8 | 180.0° | 180.0° |
| C19 | C18 | C17 | C15 | 0.8° | 0.0° |
| C19 | C18 | C17 | H1 | 179.2° | 180.0° |
| O14 | C13 | C15 | C17 | 178.3° | 180.0° |
| O14 | C13 | C15 | CL16 | 0.2° | 0.0° |
| C13 | C15 | C17 | C18 | 1.5° | 0.0° |
| C13 | C15 | C17 | CL16 | 178.5° | 180.0° |
| C13 | C15 | C17 | H1 | 178.6° | 180.0° |
| C15 | C13 | O14 | H10 | 0.1° | 85.1° |
| C18 | C17 | C15 | H1 | 180.0° | 180.0° |
| C18 | C17 | C15 | CL16 | 180.0° | 180.0° |
| C17 | C18 | C19 | H2 | 179.5° | 180.0° |
| C15 | C17 | C18 | H8 | 179.2° | 180.0° |
| CL16 | C15 | C17 | H1 | 0.0° | 0.0° |
| H1 | C17 | C18 | H8 | 0.8° | 0.0° |
| H2 | C19 | C18 | H8 | 0.5° | 0.0° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
