A1I3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N04 | C03 | sing | 1.49Å | 1.30Å | |
| N04 | C05 | sing | 1.48Å | 1.54Å | |
| C03 | C02 | sing | 1.55Å | 1.62Å | |
| C06 | C05 | sing | 1.53Å | 1.51Å | |
| C05 | C08 | sing | 1.54Å | 1.53Å | |
| C05 | C07 | sing | 1.53Å | 1.50Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C02 | C08 | sing | 1.55Å | 1.30Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| N04 | H7 | sing | 1.01Å | 1.00Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | N04 | C05 | 108.6° | 105.8° |
| N04 | C03 | C02 | 105.0° | 103.2° |
| N04 | C03 | H5 | 110.6° | 110.6° |
| N04 | C03 | H6 | 110.6° | 110.8° |
| C03 | N04 | H7 | 109.7° | 111.0° |
| N04 | C05 | C06 | 109.7° | 109.9° |
| N04 | C05 | C08 | 102.0° | 107.1° |
| N04 | C05 | C07 | 112.8° | 109.9° |
| C05 | N04 | H7 | 109.7° | 111.0° |
| C03 | C02 | C01 | 109.5° | 110.8° |
| C03 | C02 | C08 | 106.1° | 102.9° |
| C03 | C02 | H4 | 107.8° | 110.9° |
| C02 | C03 | H5 | 110.6° | 110.7° |
| C02 | C03 | H6 | 110.6° | 110.7° |
| C06 | C05 | C08 | 110.7° | 109.9° |
| C06 | C05 | C07 | 110.6° | 110.0° |
| C05 | C06 | H9 | 109.5° | 109.5° |
| C05 | C06 | H10 | 109.5° | 109.5° |
| C05 | C06 | H11 | 109.5° | 109.5° |
| C08 | C05 | C07 | 110.8° | 109.9° |
| C05 | C08 | C02 | 102.3° | 105.1° |
| C05 | C08 | H15 | 111.2° | 110.3° |
| C05 | C08 | H16 | 111.2° | 110.3° |
| C05 | C07 | H12 | 109.5° | 109.4° |
| C05 | C07 | H13 | 109.5° | 109.5° |
| C05 | C07 | H14 | 109.5° | 109.4° |
| C01 | C02 | C08 | 111.9° | 110.7° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.6° |
| C01 | C02 | H4 | 108.9° | 110.6° |
| C08 | C02 | H4 | 112.4° | 110.7° |
| C02 | C08 | H15 | 111.2° | 110.3° |
| C02 | C08 | H16 | 111.2° | 110.4° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 110.6° |
| H9 | C06 | H10 | 109.5° | 109.4° |
| H9 | C06 | H11 | 109.4° | 109.5° |
| H10 | C06 | H11 | 109.5° | 109.4° |
| H12 | C07 | H13 | 109.4° | 109.5° |
| H12 | C07 | H14 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.4° | 109.5° |
| H15 | C08 | H16 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | N04 | C05 | H7 | 119.9° | 120.5° |
| N04 | C03 | C02 | H5 | 119.3° | 118.4° |
| N04 | C03 | C02 | H6 | 119.3° | 118.6° |
| C03 | N04 | C05 | C06 | 138.9° | 94.1° |
| C03 | N04 | C05 | C08 | 21.6° | 25.3° |
| C03 | N04 | C05 | C07 | 97.3° | 144.7° |
| N04 | C03 | C02 | C01 | 147.2° | 155.8° |
| N04 | C03 | C02 | C08 | 26.2° | 37.4° |
| N04 | C03 | C02 | H4 | 94.5° | 81.0° |
| N04 | C03 | H5 | H6 | 122.1° | 123.1° |
| C05 | N04 | C03 | C02 | 0.0° | 39.2° |
| N04 | C05 | C06 | C08 | 111.8° | 117.6° |
| N04 | C05 | C06 | C07 | 125.0° | 121.2° |
| N04 | C05 | C08 | C07 | 120.2° | 119.4° |
| N04 | C05 | C08 | C02 | 38.0° | 1.2° |
| C05 | N04 | C03 | H5 | 119.3° | 157.7° |
| C05 | N04 | C03 | H6 | 119.3° | 79.4° |
| N04 | C05 | C06 | H9 | 180.0° | 58.6° |
| N04 | C05 | C06 | H10 | 60.0° | 178.5° |
| N04 | C05 | C06 | H11 | 60.0° | 61.4° |
| N04 | C05 | C07 | H12 | 180.0° | 61.4° |
| N04 | C05 | C07 | H13 | 60.0° | 178.5° |
| N04 | C05 | C07 | H14 | 60.0° | 58.5° |
| N04 | C05 | C08 | H15 | 156.9° | 120.2° |
| N04 | C05 | C08 | H16 | 80.8° | 117.7° |
| C03 | C02 | C08 | C05 | 38.3° | 21.9° |
| C03 | C02 | C01 | C08 | 117.4° | 113.5° |
| C03 | C02 | C01 | H4 | 117.7° | 123.4° |
| C03 | C02 | C08 | H4 | 117.6° | 118.5° |
| C03 | C02 | C01 | H1 | 180.0° | 53.5° |
| C03 | C02 | C01 | H2 | 60.0° | 66.4° |
| C03 | C02 | C01 | H3 | 60.0° | 173.5° |
| C02 | C03 | H5 | H6 | 122.1° | 123.0° |
| C02 | C03 | N04 | H7 | 119.9° | 81.3° |
| C03 | C02 | C08 | H15 | 157.2° | 97.0° |
| C03 | C02 | C08 | H16 | 80.5° | 140.9° |
| C06 | C05 | C08 | C07 | 123.1° | 121.2° |
| C06 | C05 | C08 | C02 | 154.7° | 118.1° |
| C06 | C05 | N04 | H7 | 101.2° | 145.4° |
| C05 | C06 | H9 | H10 | 120.0° | 120.0° |
| C05 | C06 | H9 | H11 | 120.0° | 120.1° |
| C05 | C06 | H10 | H11 | 120.0° | 120.1° |
| C06 | C05 | C07 | H12 | 56.7° | 59.8° |
| C06 | C05 | C07 | H13 | 176.7° | 60.3° |
| C06 | C05 | C07 | H14 | 63.3° | 179.7° |
| C06 | C05 | C08 | H15 | 86.5° | 0.8° |
| C06 | C05 | C08 | H16 | 35.8° | 122.9° |
| C05 | C08 | C02 | C01 | 157.7° | 140.4° |
| C05 | C08 | C02 | H15 | 118.8° | 118.9° |
| C05 | C08 | C02 | H16 | 118.9° | 118.9° |
| C05 | C08 | C02 | H4 | 79.3° | 96.6° |
| C08 | C05 | N04 | H7 | 141.4° | 95.2° |
| C08 | C05 | C06 | H9 | 68.2° | 59.0° |
| C08 | C05 | C06 | H10 | 171.7° | 60.9° |
| C08 | C05 | C06 | H11 | 51.8° | 179.1° |
| C08 | C05 | C07 | H12 | 66.4° | 179.0° |
| C08 | C05 | C07 | H13 | 53.6° | 60.9° |
| C08 | C05 | C07 | H14 | 173.5° | 59.1° |
| C05 | C08 | H15 | H16 | 123.3° | 122.1° |
| C07 | C05 | C08 | C02 | 82.2° | 120.6° |
| C07 | C05 | N04 | H7 | 22.6° | 24.2° |
| C07 | C05 | C06 | H9 | 55.0° | 179.8° |
| C07 | C05 | C06 | H10 | 65.0° | 60.3° |
| C07 | C05 | C06 | H11 | 175.0° | 59.7° |
| C05 | C07 | H12 | H13 | 120.0° | 120.0° |
| C05 | C07 | H12 | H14 | 120.0° | 119.9° |
| C05 | C07 | H13 | H14 | 120.0° | 120.0° |
| C07 | C05 | C08 | H15 | 36.6° | 120.4° |
| C07 | C05 | C08 | H16 | 158.9° | 1.7° |
| C01 | C02 | C08 | H4 | 123.0° | 123.0° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C01 | C02 | C03 | H5 | 27.9° | 85.8° |
| C01 | C02 | C03 | H6 | 93.6° | 37.2° |
| C01 | C02 | C08 | H15 | 83.4° | 21.4° |
| C01 | C02 | C08 | H16 | 38.9° | 100.7° |
| C08 | C02 | C01 | H1 | 62.6° | 60.1° |
| C08 | C02 | C01 | H2 | 57.4° | 180.0° |
| C08 | C02 | C01 | H3 | 177.4° | 60.0° |
| C08 | C02 | C03 | H5 | 93.1° | 155.8° |
| C08 | C02 | C03 | H6 | 145.5° | 81.2° |
| C02 | C08 | H15 | H16 | 123.3° | 122.2° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 62.3° | 176.8° |
| H2 | C01 | C02 | H4 | 177.6° | 56.9° |
| H3 | C01 | C02 | H4 | 57.6° | 63.1° |
| H4 | C02 | C03 | H5 | 146.2° | 37.4° |
| H4 | C02 | C03 | H6 | 24.8° | 160.4° |
| H4 | C02 | C08 | H15 | 39.5° | 144.5° |
| H4 | C02 | C08 | H16 | 161.8° | 22.3° |
| H5 | C03 | N04 | H7 | 120.8° | 37.1° |
| H6 | C03 | N04 | H7 | 0.6° | 160.1° |
| H9 | C06 | H10 | H11 | 120.0° | 119.9° |
| H12 | C07 | H13 | H14 | 120.0° | 120.0° |






