A1I3M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.44Å | |
| N02 | C03 | sing | 1.47Å | 1.49Å | |
| N02 | S07 | sing | 1.66Å | 1.67Å | |
| O09 | S07 | doub | 1.42Å | 1.45Å | |
| C03 | C04 | sing | 1.53Å | 1.61Å | |
| S07 | O08 | doub | 1.42Å | 1.45Å | |
| S07 | C06 | sing | 1.81Å | 1.68Å | |
| C04 | C05 | sing | 1.53Å | 1.56Å | |
| C05 | C06 | sing | 1.53Å | 1.46Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 130.2° | 121.0° |
| C01 | N02 | S07 | 114.9° | 121.0° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C03 | N02 | S07 | 114.8° | 118.0° |
| N02 | C03 | C04 | 110.3° | 109.5° |
| N02 | C03 | H4 | 109.3° | 109.4° |
| N02 | C03 | H5 | 109.3° | 109.5° |
| N02 | S07 | O09 | 105.8° | 104.5° |
| N02 | S07 | O08 | 106.5° | 104.5° |
| N02 | S07 | C06 | 105.6° | 103.2° |
| O09 | S07 | O08 | 119.5° | 121.3° |
| O09 | S07 | C06 | 97.3° | 110.8° |
| C03 | C04 | C05 | 110.9° | 110.6° |
| C04 | C03 | H4 | 109.3° | 109.5° |
| C04 | C03 | H5 | 109.2° | 109.5° |
| C03 | C04 | H6 | 109.1° | 109.2° |
| C03 | C04 | H7 | 109.1° | 109.2° |
| O08 | S07 | C06 | 120.6° | 110.6° |
| S07 | C06 | C05 | 108.0° | 108.5° |
| S07 | C06 | H10 | 109.8° | 109.7° |
| S07 | C06 | H11 | 109.9° | 109.5° |
| C04 | C05 | C06 | 111.6° | 109.8° |
| C05 | C04 | H6 | 109.1° | 109.2° |
| C05 | C04 | H7 | 109.1° | 109.2° |
| C04 | C05 | H8 | 108.9° | 109.5° |
| C04 | C05 | H9 | 108.9° | 109.4° |
| C06 | C05 | H8 | 108.9° | 109.4° |
| C06 | C05 | H9 | 109.0° | 109.4° |
| C05 | C06 | H10 | 109.8° | 109.8° |
| C05 | C06 | H11 | 109.8° | 109.7° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.2° |
| H8 | C05 | H9 | 109.5° | 109.4° |
| H10 | C06 | H11 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | S07 | 178.0° | 179.7° |
| C01 | N02 | S07 | O09 | 48.5° | 15.6° |
| C01 | N02 | C03 | C04 | 116.8° | 122.5° |
| C01 | N02 | S07 | O08 | 79.7° | 112.8° |
| C01 | N02 | S07 | C06 | 151.0° | 131.5° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.1° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C03 | H4 | 123.1° | 117.5° |
| C01 | N02 | C03 | H5 | 3.3° | 2.5° |
| C03 | N02 | S07 | O09 | 129.8° | 164.1° |
| N02 | C03 | C04 | H4 | 120.1° | 120.0° |
| N02 | C03 | C04 | H5 | 120.2° | 120.1° |
| C03 | N02 | S07 | O08 | 102.0° | 67.5° |
| C03 | N02 | S07 | C06 | 27.3° | 48.2° |
| N02 | C03 | C04 | C05 | 27.9° | 64.3° |
| C03 | N02 | C01 | H1 | 178.0° | 90.1° |
| C03 | N02 | C01 | H2 | 58.0° | 150.0° |
| C03 | N02 | C01 | H3 | 62.0° | 30.0° |
| N02 | C03 | H4 | H5 | 119.7° | 120.0° |
| N02 | C03 | C04 | H6 | 148.1° | 175.4° |
| N02 | C03 | C04 | H7 | 92.4° | 56.0° |
| N02 | S07 | O09 | O08 | 120.0° | 117.4° |
| N02 | S07 | O09 | C06 | 108.6° | 110.5° |
| S07 | N02 | C03 | C04 | 61.2° | 57.2° |
| N02 | S07 | O08 | C06 | 120.1° | 110.4° |
| N02 | S07 | C06 | C05 | 38.4° | 48.3° |
| S07 | N02 | C01 | H1 | 0.0° | 90.3° |
| S07 | N02 | C01 | H2 | 120.0° | 29.7° |
| S07 | N02 | C01 | H3 | 120.0° | 149.6° |
| S07 | N02 | C03 | H4 | 58.9° | 62.8° |
| S07 | N02 | C03 | H5 | 178.7° | 177.2° |
| N02 | S07 | C06 | H10 | 158.1° | 168.2° |
| N02 | S07 | C06 | H11 | 81.4° | 71.4° |
| O09 | S07 | O08 | C06 | 120.3° | 132.2° |
| O09 | S07 | C06 | C05 | 70.4° | 159.6° |
| O09 | S07 | C06 | H10 | 49.4° | 80.5° |
| O09 | S07 | C06 | H11 | 169.9° | 39.9° |
| C03 | C04 | C05 | H6 | 120.2° | 120.3° |
| C03 | C04 | C05 | H7 | 120.2° | 120.3° |
| C03 | C04 | C05 | C06 | 39.7° | 70.3° |
| C04 | C03 | H4 | H5 | 119.6° | 120.0° |
| C03 | C04 | H6 | H7 | 119.3° | 119.4° |
| C03 | C04 | C05 | H8 | 160.0° | 49.8° |
| C03 | C04 | C05 | H9 | 80.6° | 169.6° |
| O08 | S07 | C06 | C05 | 158.9° | 63.0° |
| O08 | S07 | C06 | H10 | 81.3° | 56.9° |
| O08 | S07 | C06 | H11 | 39.2° | 177.3° |
| S07 | C06 | C05 | C04 | 74.3° | 61.6° |
| S07 | C06 | C05 | H10 | 119.8° | 119.9° |
| S07 | C06 | C05 | H11 | 119.8° | 119.6° |
| S07 | C06 | C05 | H8 | 165.4° | 58.5° |
| S07 | C06 | C05 | H9 | 46.1° | 178.3° |
| S07 | C06 | H10 | H11 | 120.7° | 120.3° |
| C04 | C05 | C06 | H8 | 120.3° | 120.1° |
| C04 | C05 | C06 | H9 | 120.3° | 120.1° |
| C05 | C04 | C03 | H4 | 92.2° | 55.7° |
| C05 | C04 | C03 | H5 | 148.0° | 175.7° |
| C05 | C04 | H6 | H7 | 119.4° | 119.4° |
| C04 | C05 | H8 | H9 | 119.0° | 119.8° |
| C04 | C05 | C06 | H10 | 166.0° | 178.5° |
| C04 | C05 | C06 | H11 | 45.5° | 57.9° |
| C06 | C05 | C04 | H6 | 80.5° | 169.4° |
| C06 | C05 | C04 | H7 | 159.9° | 50.0° |
| C06 | C05 | H8 | H9 | 119.0° | 119.8° |
| C05 | C06 | H10 | H11 | 120.7° | 120.6° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | C04 | H6 | 28.0° | 64.6° |
| H4 | C03 | C04 | H7 | 147.5° | 176.0° |
| H5 | C03 | C04 | H6 | 91.8° | 55.4° |
| H5 | C03 | C04 | H7 | 27.8° | 64.1° |
| H6 | C04 | C05 | H8 | 39.8° | 70.5° |
| H6 | C04 | C05 | H9 | 159.2° | 49.4° |
| H7 | C04 | C05 | H8 | 79.8° | 170.1° |
| H7 | C04 | C05 | H9 | 39.6° | 70.1° |
| H8 | C05 | C06 | H10 | 45.7° | 61.4° |
| H8 | C05 | C06 | H11 | 74.8° | 178.1° |
| H9 | C05 | C06 | H10 | 73.7° | 58.4° |
| H9 | C05 | C06 | H11 | 165.8° | 62.1° |
