A1I2A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | S08 | doub | 1.42Å | 1.38Å | |
| C06 | C07 | doub | 1.36Å | 1.46Å | |
| C06 | C05 | sing | 1.40Å | 1.47Å | |
| S08 | O09 | doub | 1.42Å | 1.39Å | |
| S08 | C05 | sing | 1.76Å | 1.72Å | |
| S08 | N11 | sing | 1.66Å | 1.66Å | |
| C07 | C02 | sing | 1.41Å | 1.50Å | |
| C05 | C04 | doub | 1.35Å | 1.52Å | |
| C12 | N11 | sing | 1.47Å | 1.53Å | |
| C12 | C13 | sing | 1.55Å | 1.33Å | |
| N11 | C15 | sing | 1.47Å | 1.56Å | |
| C02 | O01 | doub | 1.22Å | 1.06Å | |
| C02 | N03 | sing | 1.35Å | 1.46Å | |
| C13 | C14 | sing | 1.55Å | 1.60Å | |
| C04 | N03 | sing | 1.36Å | 1.45Å | |
| C15 | C14 | sing | 1.54Å | 1.34Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| N03 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | S08 | O09 | 109.5° | 123.1° |
| O10 | S08 | C05 | 113.4° | 106.4° |
| O10 | S08 | N11 | 112.0° | 106.4° |
| C07 | C06 | C05 | 115.4° | 119.3° |
| C06 | C07 | C02 | 120.5° | 119.3° |
| C07 | C06 | H7 | 122.3° | 120.4° |
| C06 | C07 | H8 | 119.8° | 120.4° |
| C06 | C05 | S08 | 117.2° | 120.0° |
| C06 | C05 | C04 | 124.1° | 119.9° |
| C05 | C06 | H7 | 122.3° | 120.3° |
| O09 | S08 | C05 | 106.5° | 106.4° |
| O09 | S08 | N11 | 113.0° | 106.4° |
| C05 | S08 | N11 | 102.2° | 107.3° |
| S08 | C05 | C04 | 118.6° | 120.0° |
| S08 | N11 | C12 | 122.6° | 125.6° |
| S08 | N11 | C15 | 125.2° | 125.7° |
| C07 | C02 | O01 | 117.1° | 120.0° |
| C07 | C02 | N03 | 124.1° | 120.0° |
| C02 | C07 | H8 | 119.8° | 120.3° |
| C05 | C04 | N03 | 119.7° | 120.7° |
| C05 | C04 | H5 | 120.2° | 119.6° |
| N11 | C12 | C13 | 105.0° | 104.8° |
| C12 | N11 | C15 | 104.2° | 108.7° |
| N11 | C12 | H9 | 110.6° | 110.3° |
| N11 | C12 | H10 | 110.6° | 110.4° |
| C12 | C13 | C14 | 103.9° | 101.6° |
| C12 | C13 | H1 | 110.9° | 111.1° |
| C12 | C13 | H2 | 110.9° | 111.1° |
| C13 | C12 | H9 | 110.6° | 110.4° |
| C13 | C12 | H10 | 110.5° | 110.4° |
| N11 | C15 | C14 | 105.9° | 107.3° |
| N11 | C15 | H3 | 110.4° | 109.9° |
| N11 | C15 | H4 | 110.3° | 110.0° |
| O01 | C02 | N03 | 118.8° | 120.0° |
| C02 | N03 | C04 | 116.1° | 120.8° |
| C02 | N03 | H13 | 121.9° | 119.6° |
| C13 | C14 | C15 | 103.7° | 102.9° |
| C14 | C13 | H1 | 110.8° | 111.0° |
| C14 | C13 | H2 | 110.8° | 111.0° |
| C13 | C14 | H11 | 110.9° | 110.8° |
| C13 | C14 | H12 | 110.9° | 110.7° |
| N03 | C04 | H5 | 120.1° | 119.7° |
| C04 | N03 | H13 | 122.0° | 119.6° |
| C14 | C15 | H3 | 110.3° | 109.9° |
| C14 | C15 | H4 | 110.4° | 109.9° |
| C15 | C14 | H11 | 110.9° | 110.8° |
| C15 | C14 | H12 | 110.9° | 110.7° |
| H1 | C13 | H2 | 109.5° | 110.8° |
| H3 | C15 | H4 | 109.5° | 109.8° |
| H9 | C12 | H10 | 109.5° | 110.4° |
| H11 | C14 | H12 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | S08 | C05 | C06 | 15.2° | 176.4° |
| O10 | S08 | O09 | C05 | 123.0° | 123.0° |
| O10 | S08 | O09 | N11 | 125.6° | 122.9° |
| O10 | S08 | C05 | N11 | 120.7° | 113.6° |
| O10 | S08 | C05 | C04 | 167.1° | 3.6° |
| O10 | S08 | N11 | C12 | 37.3° | 23.6° |
| O10 | S08 | N11 | C15 | 179.0° | 156.4° |
| C07 | C06 | C05 | H7 | 180.0° | 179.4° |
| C07 | C06 | C05 | S08 | 179.9° | 179.7° |
| C06 | C07 | C02 | H8 | 180.0° | 179.4° |
| C07 | C06 | C05 | C04 | 2.3° | 0.3° |
| C06 | C07 | C02 | O01 | 178.4° | 179.7° |
| C06 | C07 | C02 | N03 | 1.3° | 0.6° |
| C06 | C05 | S08 | O09 | 135.7° | 43.5° |
| C06 | C05 | S08 | C04 | 177.7° | 180.0° |
| C06 | C05 | S08 | N11 | 105.5° | 70.0° |
| C05 | C06 | C07 | C02 | 2.1° | 0.6° |
| C06 | C05 | C04 | N03 | 1.7° | 0.0° |
| C06 | C05 | C04 | H5 | 178.3° | 180.0° |
| C05 | C06 | C07 | H8 | 178.0° | 180.0° |
| O09 | S08 | C05 | N11 | 118.8° | 113.5° |
| O09 | S08 | C05 | C04 | 46.6° | 136.5° |
| O09 | S08 | N11 | C12 | 161.6° | 156.5° |
| O09 | S08 | N11 | C15 | 54.7° | 23.6° |
| C05 | S08 | N11 | C12 | 84.4° | 90.0° |
| C05 | S08 | N11 | C15 | 59.3° | 90.0° |
| S08 | C05 | C04 | N03 | 179.2° | 180.0° |
| S08 | C05 | C04 | H5 | 0.8° | 0.0° |
| S08 | C05 | C06 | H7 | 0.1° | 0.3° |
| N11 | S08 | C05 | C04 | 72.2° | 110.0° |
| S08 | N11 | C12 | C15 | 150.0° | 180.0° |
| S08 | N11 | C12 | C13 | 169.5° | 155.9° |
| S08 | N11 | C15 | C14 | 140.1° | 179.0° |
| S08 | N11 | C15 | H3 | 100.5° | 61.6° |
| S08 | N11 | C15 | H4 | 20.6° | 59.5° |
| S08 | N11 | C12 | H9 | 50.2° | 85.3° |
| S08 | N11 | C12 | H10 | 71.2° | 37.1° |
| C07 | C02 | O01 | N03 | 179.7° | 179.8° |
| C07 | C02 | N03 | C04 | 0.5° | 0.3° |
| C02 | C07 | C06 | H7 | 177.9° | 180.0° |
| C07 | C02 | N03 | H13 | 179.5° | 179.7° |
| C05 | C04 | N03 | C02 | 0.7° | 0.0° |
| C05 | C04 | N03 | H5 | 180.0° | 180.0° |
| C04 | C05 | C06 | H7 | 177.6° | 179.7° |
| C05 | C04 | N03 | H13 | 179.3° | 180.0° |
| N11 | C12 | C13 | H9 | 119.3° | 118.8° |
| N11 | C12 | C13 | H10 | 119.3° | 118.9° |
| N11 | C12 | C13 | C14 | 36.0° | 37.0° |
| C12 | N11 | C15 | C14 | 9.0° | 1.1° |
| N11 | C12 | C13 | H1 | 155.1° | 81.1° |
| N11 | C12 | C13 | H2 | 83.1° | 155.1° |
| C12 | N11 | C15 | H3 | 110.5° | 118.4° |
| C12 | N11 | C15 | H4 | 128.4° | 120.6° |
| N11 | C12 | H9 | H10 | 122.0° | 122.3° |
| C13 | C12 | N11 | C15 | 19.5° | 24.1° |
| C12 | C13 | C14 | H1 | 119.1° | 118.1° |
| C12 | C13 | C14 | H2 | 119.1° | 118.1° |
| C12 | C13 | C14 | C15 | 43.6° | 35.5° |
| C12 | C13 | H1 | H2 | 122.6° | 123.9° |
| C13 | C12 | H9 | H10 | 122.0° | 122.3° |
| C12 | C13 | C14 | H11 | 75.5° | 153.9° |
| C12 | C13 | C14 | H12 | 162.7° | 82.8° |
| N11 | C15 | C14 | C13 | 28.9° | 22.2° |
| N11 | C15 | C14 | H3 | 119.4° | 119.4° |
| N11 | C15 | C14 | H4 | 119.4° | 119.6° |
| N11 | C15 | H3 | H4 | 121.7° | 121.2° |
| C15 | N11 | C12 | H9 | 99.8° | 94.7° |
| C15 | N11 | C12 | H10 | 138.8° | 143.0° |
| N11 | C15 | C14 | H11 | 90.2° | 140.6° |
| N11 | C15 | C14 | H12 | 148.0° | 96.1° |
| O01 | C02 | N03 | C04 | 179.2° | 180.0° |
| O01 | C02 | C07 | H8 | 1.6° | 0.3° |
| O01 | C02 | N03 | H13 | 0.8° | 0.0° |
| C02 | N03 | C04 | H13 | 180.0° | 180.0° |
| C02 | N03 | C04 | H5 | 179.3° | 180.0° |
| N03 | C02 | C07 | H8 | 178.7° | 180.0° |
| C13 | C14 | C15 | H11 | 119.1° | 118.4° |
| C13 | C14 | C15 | H12 | 119.1° | 118.3° |
| C14 | C13 | H1 | H2 | 122.6° | 123.8° |
| C13 | C14 | C15 | H3 | 90.5° | 141.6° |
| C13 | C14 | C15 | H4 | 148.3° | 97.5° |
| C14 | C13 | C12 | H9 | 83.3° | 81.8° |
| C14 | C13 | C12 | H10 | 155.2° | 155.8° |
| C13 | C14 | H11 | H12 | 122.7° | 123.2° |
| C15 | C14 | C13 | H1 | 162.7° | 82.7° |
| C15 | C14 | C13 | H2 | 75.5° | 153.6° |
| C14 | C15 | H3 | H4 | 121.7° | 121.0° |
| C15 | C14 | H11 | H12 | 122.7° | 123.2° |
| H1 | C13 | C12 | H9 | 35.7° | 160.1° |
| H1 | C13 | C12 | H10 | 85.7° | 37.7° |
| H1 | C13 | C14 | H11 | 43.6° | 35.7° |
| H1 | C13 | C14 | H12 | 78.2° | 159.0° |
| H2 | C13 | C12 | H9 | 157.6° | 36.3° |
| H2 | C13 | C12 | H10 | 36.1° | 86.1° |
| H2 | C13 | C14 | H11 | 165.4° | 88.0° |
| H2 | C13 | C14 | H12 | 43.5° | 35.3° |
| H3 | C15 | C14 | H11 | 150.4° | 100.0° |
| H3 | C15 | C14 | H12 | 28.6° | 23.3° |
| H4 | C15 | C14 | H11 | 29.2° | 20.9° |
| H4 | C15 | C14 | H12 | 92.6° | 144.2° |
| H5 | C04 | N03 | H13 | 0.7° | 0.0° |
| H7 | C06 | C07 | H8 | 2.1° | 0.6° |
