IQ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | S13 | doub | 1.42Å | 1.45Å | |
| N7 | S1 | sing | 1.66Å | 1.64Å | |
| O17 | C17 | doub | 1.21Å | 1.30Å | |
| C17 | C10 | sing | 1.47Å | 1.50Å | |
| C17 | N16 | sing | 1.34Å | 1.37Å | |
| C9 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.49Å | Aromatic |
| C19 | N16 | sing | 1.46Å | 1.50Å | |
| C19 | C20 | sing | 1.47Å | 1.50Å | |
| C8 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| N16 | S13 | sing | 1.67Å | 1.65Å | |
| C11 | C12 | doub | 1.37Å | 1.46Å | Aromatic |
| C11 | S13 | sing | 1.77Å | 1.67Å | |
| C7 | C12 | sing | 1.39Å | 1.46Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.69Å | |
| S1 | O6 | doub | 1.42Å | 1.45Å | |
| S1 | O5 | doub | 1.42Å | 1.45Å | |
| S13 | O15 | doub | 1.42Å | 1.44Å | |
| C20 | C21 | trip | 1.17Å | 1.20Å | |
| C21 | C29 | sing | 1.47Å | 1.48Å | |
| N7 | H1 | sing | 0.97Å | 1.00Å | |
| N7 | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C29 | H8 | sing | 1.09Å | 1.10Å | |
| C29 | H9 | sing | 1.09Å | 1.10Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | S13 | N16 | 109.1° | 107.7° |
| O14 | S13 | C11 | 121.7° | 107.5° |
| O14 | S13 | O15 | 105.2° | 124.1° |
| N7 | S1 | C7 | 110.4° | 107.2° |
| N7 | S1 | O6 | 119.0° | 106.4° |
| N7 | S1 | O5 | 115.0° | 106.4° |
| S1 | N7 | H1 | 109.5° | 120.0° |
| S1 | N7 | H2 | 109.4° | 120.0° |
| O17 | C17 | C10 | 120.0° | 121.0° |
| O17 | C17 | N16 | 124.1° | 121.0° |
| C10 | C17 | N16 | 115.8° | 117.9° |
| C17 | C10 | C9 | 133.1° | 130.0° |
| C17 | C10 | C11 | 106.2° | 112.5° |
| C17 | N16 | C19 | 133.8° | 127.0° |
| C17 | N16 | S13 | 109.4° | 105.9° |
| C10 | C9 | C8 | 121.2° | 120.3° |
| C9 | C10 | C11 | 120.7° | 117.5° |
| C10 | C9 | H5 | 119.4° | 119.8° |
| C9 | C8 | C7 | 123.5° | 120.9° |
| C9 | C8 | H4 | 118.2° | 119.5° |
| C8 | C9 | H5 | 119.4° | 119.8° |
| C10 | C11 | C12 | 115.2° | 122.0° |
| C10 | C11 | S13 | 109.6° | 103.8° |
| N16 | C19 | C20 | 116.8° | 109.5° |
| C19 | N16 | S13 | 116.9° | 127.1° |
| N16 | C19 | H6 | 107.6° | 109.5° |
| N16 | C19 | H7 | 107.6° | 109.5° |
| C19 | C20 | C21 | 179.2° | 180.0° |
| C20 | C19 | H6 | 107.6° | 109.5° |
| C20 | C19 | H7 | 107.6° | 109.5° |
| C8 | C7 | C12 | 115.0° | 119.5° |
| C8 | C7 | S1 | 116.5° | 120.2° |
| C7 | C8 | H4 | 118.2° | 119.6° |
| N16 | S13 | C11 | 99.0° | 99.9° |
| N16 | S13 | O15 | 104.0° | 107.5° |
| C12 | C11 | S13 | 135.2° | 134.2° |
| C11 | C12 | C7 | 124.4° | 119.8° |
| C11 | C12 | H3 | 117.8° | 120.2° |
| C11 | S13 | O15 | 116.2° | 107.5° |
| C12 | C7 | S1 | 128.4° | 120.2° |
| C7 | C12 | H3 | 117.8° | 120.1° |
| C7 | S1 | O6 | 118.4° | 106.4° |
| C7 | S1 | O5 | 90.2° | 106.4° |
| O6 | S1 | O5 | 99.6° | 123.2° |
| C20 | C21 | C29 | 174.3° | 180.0° |
| C21 | C29 | H8 | 109.5° | 109.5° |
| C21 | C29 | H9 | 109.5° | 109.5° |
| C21 | C29 | H10 | 109.4° | 109.4° |
| H1 | N7 | H2 | 109.4° | 120.0° |
| H6 | C19 | H7 | 109.5° | 109.4° |
| H8 | C29 | H9 | 109.5° | 109.5° |
| H8 | C29 | H10 | 109.4° | 109.4° |
| H9 | C29 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | S13 | N16 | C17 | 129.5° | 112.2° |
| O14 | S13 | C11 | C10 | 120.8° | 112.2° |
| O14 | S13 | N16 | C19 | 50.5° | 68.0° |
| O14 | S13 | N16 | C11 | 128.2° | 112.1° |
| O14 | S13 | N16 | O15 | 111.9° | 135.9° |
| O14 | S13 | C11 | C12 | 61.8° | 67.7° |
| O14 | S13 | C11 | O15 | 130.4° | 135.7° |
| N7 | S1 | C7 | C8 | 39.1° | 90.2° |
| N7 | S1 | C7 | C12 | 143.2° | 90.0° |
| N7 | S1 | C7 | O6 | 142.1° | 113.5° |
| N7 | S1 | C7 | O5 | 116.9° | 113.6° |
| N7 | S1 | O6 | O5 | 125.7° | 122.9° |
| S1 | N7 | H1 | H2 | 120.0° | 180.0° |
| O17 | C17 | C10 | N16 | 179.6° | 179.4° |
| O17 | C17 | C10 | C9 | 0.5° | 0.0° |
| O17 | C17 | C10 | C11 | 179.8° | 179.1° |
| O17 | C17 | N16 | C19 | 0.9° | 0.6° |
| O17 | C17 | N16 | S13 | 179.0° | 179.2° |
| C17 | C10 | C9 | C11 | 179.6° | 179.1° |
| C17 | C10 | C9 | C8 | 179.7° | 180.0° |
| C10 | C17 | N16 | C19 | 179.5° | 180.0° |
| C10 | C17 | N16 | S13 | 0.6° | 0.3° |
| C17 | C10 | C11 | C12 | 179.5° | 179.9° |
| C17 | C10 | C11 | S13 | 1.5° | 0.2° |
| C17 | C10 | C9 | H5 | 0.4° | 0.9° |
| N16 | C17 | C10 | C9 | 179.1° | 179.5° |
| N16 | C17 | C10 | C11 | 0.6° | 0.3° |
| C17 | N16 | C19 | S13 | 179.9° | 179.7° |
| C17 | N16 | C19 | C20 | 20.8° | 85.0° |
| C17 | N16 | S13 | C11 | 1.3° | 0.1° |
| C17 | N16 | S13 | O15 | 118.6° | 111.9° |
| C17 | N16 | C19 | H6 | 100.2° | 155.1° |
| C17 | N16 | C19 | H7 | 141.9° | 35.1° |
| C10 | C9 | C8 | H5 | 180.0° | 179.1° |
| C10 | C9 | C8 | C7 | 0.7° | 0.7° |
| C9 | C10 | C11 | C12 | 0.3° | 0.6° |
| C9 | C10 | C11 | S13 | 178.3° | 179.4° |
| C10 | C9 | C8 | H4 | 179.4° | 179.4° |
| C8 | C9 | C10 | C11 | 0.0° | 0.9° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | C12 | 1.5° | 0.1° |
| C9 | C8 | C7 | S1 | 179.6° | 179.7° |
| C10 | C11 | S13 | N16 | 1.7° | 0.0° |
| C10 | C11 | C12 | S13 | 177.3° | 179.9° |
| C10 | C11 | C12 | C7 | 1.3° | 0.1° |
| C10 | C11 | S13 | O15 | 108.8° | 112.1° |
| C10 | C11 | C12 | H3 | 178.8° | 179.9° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| N16 | C19 | C20 | H6 | 121.1° | 120.0° |
| N16 | C19 | C20 | H7 | 121.1° | 120.0° |
| C19 | N16 | S13 | C11 | 178.7° | 179.9° |
| C19 | N16 | S13 | O15 | 61.3° | 67.9° |
| N16 | C19 | C20 | C21 | 6.8° | 156.9° |
| N16 | C19 | H6 | H7 | 116.7° | 120.0° |
| C20 | C19 | N16 | S13 | 159.1° | 95.3° |
| C19 | C20 | C21 | C29 | 8.1° | 80.6° |
| C20 | C19 | H6 | H7 | 116.7° | 120.0° |
| C8 | C7 | C12 | C11 | 1.9° | 0.2° |
| C8 | C7 | C12 | S1 | 177.8° | 179.8° |
| C8 | C7 | S1 | O6 | 178.8° | 23.3° |
| C8 | C7 | S1 | O5 | 77.8° | 156.2° |
| C8 | C7 | C12 | H3 | 178.2° | 179.8° |
| C7 | C8 | C9 | H5 | 179.3° | 179.7° |
| N16 | S13 | C11 | C12 | 179.1° | 180.0° |
| N16 | S13 | C11 | O15 | 110.5° | 112.1° |
| S13 | N16 | C19 | H6 | 79.8° | 24.7° |
| S13 | N16 | C19 | H7 | 38.1° | 144.6° |
| C11 | C12 | C7 | H3 | 180.0° | 180.0° |
| C11 | C12 | C7 | S1 | 179.6° | 180.0° |
| C12 | C11 | S13 | O15 | 68.6° | 68.0° |
| S13 | C11 | C12 | C7 | 178.6° | 180.0° |
| S13 | C11 | C12 | H3 | 1.4° | 0.0° |
| C12 | C7 | S1 | O6 | 1.1° | 156.5° |
| C12 | C7 | S1 | O5 | 99.9° | 23.5° |
| C12 | C7 | C8 | H4 | 178.5° | 180.0° |
| C7 | S1 | O6 | O5 | 95.4° | 123.0° |
| C7 | S1 | N7 | H1 | 180.0° | 90.0° |
| C7 | S1 | N7 | H2 | 60.0° | 90.0° |
| S1 | C7 | C12 | H3 | 0.4° | 0.0° |
| S1 | C7 | C8 | H4 | 0.5° | 0.2° |
| O6 | S1 | N7 | H1 | 38.1° | 156.5° |
| O6 | S1 | N7 | H2 | 81.8° | 23.5° |
| O5 | S1 | N7 | H1 | 79.8° | 23.6° |
| O5 | S1 | N7 | H2 | 160.2° | 156.4° |
| C21 | C20 | C19 | H6 | 127.8° | 83.1° |
| C21 | C20 | C19 | H7 | 114.3° | 36.8° |
| C20 | C21 | C29 | H8 | 180.0° | 103.8° |
| C20 | C21 | C29 | H9 | 60.0° | 16.2° |
| C20 | C21 | C29 | H10 | 60.0° | 136.3° |
| C21 | C29 | H8 | H9 | 120.0° | 120.0° |
| C21 | C29 | H8 | H10 | 120.0° | 119.9° |
| C21 | C29 | H9 | H10 | 120.0° | 120.0° |
| H4 | C8 | C9 | H5 | 0.7° | 0.4° |
| H8 | C29 | H9 | H10 | 120.0° | 120.0° |
