A1ILR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C11 | doub | 1.21Å | 1.24Å | |
| O12 | C11 | sing | 1.34Å | 1.27Å | |
| C11 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | N10 | sing | 1.47Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N7 | sing | 1.47Å | 1.43Å | |
| O14 | C1 | doub | 1.22Å | 1.22Å | |
| N7 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.41Å | 1.45Å | |
| C2 | S6 | doub | 1.56Å | 1.72Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | |
| S6 | C5 | sing | 1.83Å | 1.70Å | |
| C3 | C4 | doub | 1.34Å | 1.41Å | |
| C4 | C5 | sing | 1.52Å | 1.39Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N10 | HN10 | sing | 1.01Å | 1.00Å | |
| N10 | HN11 | sing | 1.01Å | 1.00Å | |
| O12 | H2 | sing | 0.97Å | 0.95Å | |
| S6 | H6 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C11 | O12 | 125.3° | 120.0° |
| O13 | C11 | C9 | 118.2° | 120.0° |
| O12 | C11 | C9 | 116.3° | 120.0° |
| C11 | O12 | H2 | 109.5° | 117.0° |
| C11 | C9 | N10 | 113.4° | 109.5° |
| C11 | C9 | C8 | 114.2° | 109.5° |
| C11 | C9 | H9 | 105.8° | 109.5° |
| N10 | C9 | C8 | 111.2° | 109.5° |
| N10 | C9 | H9 | 105.7° | 109.4° |
| C9 | N10 | HN10 | 109.5° | 111.0° |
| C9 | N10 | HN11 | 109.4° | 111.0° |
| C9 | C8 | N7 | 113.9° | 109.5° |
| C9 | C8 | H81 | 108.3° | 109.4° |
| C9 | C8 | H8 | 108.4° | 109.5° |
| C8 | C9 | H9 | 105.6° | 109.5° |
| C8 | N7 | C1 | 121.7° | 120.0° |
| N7 | C8 | H81 | 108.4° | 109.5° |
| N7 | C8 | H8 | 108.3° | 109.5° |
| C8 | N7 | HN7 | 119.1° | 120.0° |
| O14 | C1 | N7 | 124.5° | 120.0° |
| O14 | C1 | C2 | 117.1° | 120.0° |
| N7 | C1 | C2 | 118.4° | 120.0° |
| C1 | N7 | HN7 | 119.1° | 120.0° |
| C1 | C2 | S6 | 116.7° | 124.8° |
| C1 | C2 | C3 | 134.2° | 124.8° |
| S6 | C2 | C3 | 109.0° | 110.4° |
| C2 | S6 | C5 | 96.2° | 97.6° |
| C2 | S6 | H6 | 112.7° | 103.0° |
| C2 | C3 | C4 | 111.1° | 119.9° |
| C2 | C3 | H3 | 124.5° | 120.0° |
| S6 | C5 | C4 | 106.8° | 102.0° |
| S6 | C5 | H1 | 110.2° | 111.2° |
| S6 | C5 | H5 | 110.1° | 110.8° |
| C5 | S6 | H6 | 112.7° | 103.1° |
| C3 | C4 | C5 | 116.8° | 110.1° |
| C4 | C3 | H3 | 124.4° | 120.1° |
| C3 | C4 | H4 | 121.6° | 124.9° |
| C5 | C4 | H4 | 121.6° | 124.9° |
| C4 | C5 | H1 | 110.1° | 110.9° |
| C4 | C5 | H5 | 110.1° | 110.9° |
| H81 | C8 | H8 | 109.5° | 109.5° |
| H1 | C5 | H5 | 109.4° | 110.8° |
| HN10 | N10 | HN11 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C11 | O12 | C9 | 175.8° | 180.0° |
| O13 | C11 | C9 | N10 | 174.3° | 20.0° |
| O13 | C11 | C9 | C8 | 45.5° | 100.0° |
| O13 | C11 | C9 | H9 | 70.3° | 140.0° |
| O13 | C11 | O12 | H2 | 0.0° | 0.0° |
| O12 | C11 | C9 | N10 | 9.6° | 160.0° |
| O12 | C11 | C9 | C8 | 138.4° | 80.0° |
| O12 | C11 | C9 | H9 | 105.9° | 40.0° |
| C11 | C9 | N10 | C8 | 130.4° | 120.0° |
| C11 | C9 | N10 | H9 | 115.5° | 120.0° |
| C11 | C9 | C8 | H9 | 115.9° | 120.0° |
| C11 | C9 | C8 | N7 | 87.0° | 175.0° |
| C11 | C9 | C8 | H81 | 152.4° | 65.0° |
| C11 | C9 | C8 | H8 | 33.6° | 55.0° |
| C11 | C9 | N10 | HN10 | 180.0° | 176.0° |
| C11 | C9 | N10 | HN11 | 60.0° | 60.0° |
| C9 | C11 | O12 | H2 | 175.8° | 180.0° |
| N10 | C9 | C8 | H9 | 114.2° | 120.0° |
| N10 | C9 | C8 | N7 | 42.9° | 55.0° |
| N10 | C9 | C8 | H81 | 77.7° | 175.0° |
| N10 | C9 | C8 | H8 | 163.5° | 65.0° |
| C9 | N10 | HN10 | HN11 | 120.0° | 123.9° |
| C9 | C8 | N7 | H81 | 120.6° | 120.0° |
| C9 | C8 | N7 | H8 | 120.7° | 120.0° |
| C9 | C8 | N7 | C1 | 99.2° | 180.0° |
| C9 | C8 | H81 | H8 | 118.0° | 120.0° |
| C9 | C8 | N7 | HN7 | 80.7° | 0.1° |
| C8 | C9 | N10 | HN10 | 49.6° | 63.9° |
| C8 | C9 | N10 | HN11 | 70.4° | 60.0° |
| C8 | N7 | C1 | O14 | 1.5° | 0.3° |
| C8 | N7 | C1 | HN7 | 180.0° | 180.0° |
| C8 | N7 | C1 | C2 | 178.3° | 180.0° |
| N7 | C8 | H81 | H8 | 118.0° | 120.0° |
| N7 | C8 | C9 | H9 | 157.1° | 65.0° |
| O14 | C1 | N7 | C2 | 179.8° | 179.7° |
| O14 | C1 | C2 | S6 | 9.0° | 179.7° |
| O14 | C1 | C2 | C3 | 168.2° | 0.0° |
| O14 | C1 | N7 | HN7 | 178.5° | 179.7° |
| N7 | C1 | C2 | S6 | 170.8° | 0.0° |
| N7 | C1 | C2 | C3 | 11.9° | 179.7° |
| C1 | N7 | C8 | H81 | 140.1° | 60.0° |
| C1 | N7 | C8 | H8 | 21.4° | 60.0° |
| C1 | C2 | S6 | C3 | 177.9° | 179.7° |
| C1 | C2 | S6 | C5 | 177.4° | 179.9° |
| C1 | C2 | C3 | C4 | 175.8° | 180.0° |
| C1 | C2 | C3 | H3 | 4.2° | 0.0° |
| C2 | C1 | N7 | HN7 | 1.7° | 0.0° |
| C1 | C2 | S6 | H6 | 64.8° | 74.7° |
| C2 | S6 | C5 | H6 | 117.7° | 105.3° |
| S6 | C2 | C3 | C4 | 1.6° | 0.2° |
| C2 | S6 | C5 | C4 | 0.7° | 0.4° |
| S6 | C2 | C3 | H3 | 178.4° | 179.7° |
| C2 | S6 | C5 | H1 | 118.9° | 117.9° |
| C2 | S6 | C5 | H5 | 120.3° | 118.4° |
| C3 | C2 | S6 | C5 | 0.5° | 0.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.3° | 0.1° |
| C2 | C3 | C4 | H4 | 177.6° | 180.0° |
| C3 | C2 | S6 | H6 | 117.2° | 105.0° |
| S6 | C5 | C4 | C3 | 1.9° | 0.3° |
| S6 | C5 | C4 | H1 | 119.6° | 118.4° |
| S6 | C5 | C4 | H5 | 119.6° | 118.0° |
| S6 | C5 | C4 | H4 | 178.1° | 179.8° |
| S6 | C5 | H1 | H5 | 121.2° | 123.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | H1 | 117.7° | 118.1° |
| C3 | C4 | C5 | H5 | 121.5° | 118.3° |
| C5 | C4 | C3 | H3 | 177.6° | 180.0° |
| C4 | C5 | H1 | H5 | 121.2° | 123.6° |
| C4 | C5 | S6 | H6 | 118.5° | 104.9° |
| H3 | C3 | C4 | H4 | 2.4° | 0.1° |
| H4 | C4 | C5 | H1 | 62.3° | 61.8° |
| H4 | C4 | C5 | H5 | 58.5° | 61.8° |
| H81 | C8 | C9 | H9 | 36.5° | 55.0° |
| H81 | C8 | N7 | HN7 | 39.9° | 120.0° |
| H8 | C8 | C9 | H9 | 82.2° | 175.0° |
| H8 | C8 | N7 | HN7 | 158.6° | 120.0° |
| H9 | C9 | N10 | HN10 | 64.5° | 56.0° |
| H9 | C9 | N10 | HN11 | 175.5° | 179.9° |
| H1 | C5 | S6 | H6 | 1.1° | 136.8° |
| H5 | C5 | S6 | H6 | 121.9° | 13.1° |
