I8A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.54Å | 1.58Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.38Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C6 | sing | 1.46Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.49Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C2 | C10 | sing | 1.54Å | 1.61Å | |
| C7 | C9 | sing | 1.53Å | 1.49Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.6° | 113.3° |
| C1 | C2 | C4 | 110.3° | 114.2° |
| C1 | C2 | C10 | 115.0° | 114.1° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C3 | C2 | C4 | 112.0° | 114.2° |
| C3 | C2 | C10 | 117.5° | 114.5° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C4 | N1 | 83.9° | 88.0° |
| C4 | C2 | C10 | 91.1° | 83.2° |
| C2 | C4 | H7 | 115.4° | 113.4° |
| C2 | C4 | H8 | 115.4° | 113.5° |
| C4 | N1 | C5 | 129.2° | 136.0° |
| C4 | N1 | C10 | 101.3° | 87.9° |
| N1 | C4 | H7 | 115.5° | 113.4° |
| N1 | C4 | H8 | 115.4° | 113.5° |
| N1 | C5 | O1 | 120.5° | 120.0° |
| N1 | C5 | N2 | 118.8° | 120.0° |
| C5 | N1 | C10 | 129.4° | 136.0° |
| O1 | C5 | N2 | 120.6° | 120.0° |
| C5 | N2 | C6 | 121.9° | 120.0° |
| C5 | N2 | H9 | 119.0° | 119.9° |
| N2 | C6 | C7 | 110.4° | 109.5° |
| N2 | C6 | H11 | 109.2° | 109.5° |
| N2 | C6 | H10 | 109.2° | 109.5° |
| C6 | N2 | H9 | 119.1° | 120.0° |
| C6 | C7 | C8 | 119.2° | 117.5° |
| C6 | C7 | C9 | 119.6° | 117.5° |
| C7 | C6 | H11 | 109.2° | 109.5° |
| C7 | C6 | H10 | 109.2° | 109.5° |
| C6 | C7 | H12 | 115.4° | 115.5° |
| C7 | C8 | C9 | 60.0° | 60.0° |
| C8 | C7 | C9 | 60.0° | 60.0° |
| C8 | C7 | H12 | 115.7° | 117.5° |
| C7 | C8 | H13 | 120.0° | 117.5° |
| C7 | C8 | H14 | 120.0° | 117.5° |
| C8 | C9 | C7 | 60.0° | 60.0° |
| C9 | C8 | H13 | 120.0° | 117.5° |
| C9 | C8 | H14 | 120.0° | 117.5° |
| C8 | C9 | H15 | 120.0° | 117.5° |
| C8 | C9 | H16 | 120.0° | 117.5° |
| N1 | C10 | C11 | 114.9° | 113.5° |
| N1 | C10 | C12 | 113.8° | 113.5° |
| N1 | C10 | C2 | 82.7° | 87.9° |
| C11 | C10 | C12 | 108.4° | 112.7° |
| C11 | C10 | C2 | 117.5° | 113.4° |
| C10 | C11 | H18 | 109.5° | 109.5° |
| C10 | C11 | H19 | 109.5° | 109.5° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| C12 | C10 | C2 | 117.8° | 113.6° |
| C10 | C12 | H20 | 109.5° | 109.4° |
| C10 | C12 | H21 | 109.5° | 109.5° |
| C10 | C12 | H22 | 109.5° | 109.5° |
| C9 | C7 | H12 | 115.7° | 117.5° |
| C7 | C9 | H15 | 120.0° | 117.6° |
| C7 | C9 | H16 | 120.0° | 117.5° |
| H7 | C4 | H8 | 109.5° | 112.8° |
| H11 | C6 | H10 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 115.6° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.4° | 115.6° |
| H18 | C11 | H19 | 109.5° | 109.4° |
| H18 | C11 | H17 | 109.4° | 109.5° |
| H19 | C11 | H17 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| H20 | C12 | H22 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 122.8° | 133.1° |
| C1 | C2 | C3 | C10 | 133.7° | 133.3° |
| C1 | C2 | C4 | C10 | 117.2° | 113.4° |
| C1 | C2 | C4 | N1 | 109.8° | 139.6° |
| C1 | C2 | C10 | N1 | 105.7° | 139.8° |
| C1 | C2 | C10 | C11 | 8.6° | 25.0° |
| C1 | C2 | C10 | C12 | 141.2° | 105.4° |
| C1 | C2 | C4 | H7 | 134.8° | 24.9° |
| C1 | C2 | C4 | H8 | 5.4° | 105.6° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 50.3° |
| C1 | C2 | C3 | H5 | 60.0° | 170.3° |
| C1 | C2 | C3 | H6 | 60.0° | 69.6° |
| C3 | C2 | C4 | C10 | 120.4° | 113.9° |
| C3 | C2 | C4 | N1 | 127.8° | 87.7° |
| C3 | C2 | C10 | N1 | 123.0° | 87.3° |
| C3 | C2 | C10 | C11 | 122.7° | 157.9° |
| C3 | C2 | C10 | C12 | 9.9° | 27.5° |
| C3 | C2 | C4 | H7 | 12.4° | 157.5° |
| C3 | C2 | C4 | H8 | 117.0° | 27.1° |
| C3 | C2 | C1 | H3 | 180.0° | 69.7° |
| C3 | C2 | C1 | H1 | 60.0° | 170.3° |
| C3 | C2 | C1 | H2 | 60.0° | 50.3° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C4 | N1 | H7 | 115.3° | 114.7° |
| C2 | C4 | N1 | H8 | 115.3° | 114.8° |
| C2 | C4 | N1 | C5 | 167.7° | 152.9° |
| C4 | C2 | C10 | N1 | 7.4° | 26.2° |
| C4 | C2 | C10 | C11 | 121.7° | 88.5° |
| C4 | C2 | C10 | C12 | 105.7° | 141.0° |
| C2 | C4 | H7 | H8 | 132.2° | 130.8° |
| C4 | C2 | C1 | H3 | 56.2° | 157.3° |
| C4 | C2 | C1 | H1 | 63.8° | 37.2° |
| C4 | C2 | C1 | H2 | 176.2° | 82.8° |
| C4 | C2 | C3 | H4 | 57.2° | 82.8° |
| C4 | C2 | C3 | H5 | 177.2° | 37.2° |
| C4 | C2 | C3 | H6 | 62.8° | 157.3° |
| C4 | N1 | C5 | C10 | 174.9° | 179.7° |
| C4 | N1 | C5 | O1 | 170.5° | 179.7° |
| C4 | N1 | C5 | N2 | 14.5° | 0.4° |
| C4 | N1 | C10 | C11 | 125.0° | 87.4° |
| C4 | N1 | C10 | C12 | 109.1° | 142.2° |
| N1 | C4 | H7 | H8 | 132.3° | 130.8° |
| N1 | C5 | O1 | N2 | 174.9° | 179.9° |
| N1 | C5 | N2 | C6 | 156.4° | 180.0° |
| C5 | N1 | C10 | C11 | 50.9° | 92.3° |
| C5 | N1 | C10 | C12 | 74.9° | 38.1° |
| C5 | N1 | C10 | C2 | 167.8° | 153.0° |
| C5 | N1 | C4 | H7 | 77.0° | 92.4° |
| C5 | N1 | C4 | H8 | 52.4° | 38.1° |
| N1 | C5 | N2 | H9 | 23.7° | 0.1° |
| O1 | C5 | N2 | C6 | 18.6° | 0.1° |
| O1 | C5 | N1 | C10 | 14.7° | 0.0° |
| O1 | C5 | N2 | H9 | 161.3° | 180.0° |
| C5 | N2 | C6 | H9 | 180.0° | 179.9° |
| C5 | N2 | C6 | C7 | 123.8° | 179.9° |
| N2 | C5 | N1 | C10 | 160.3° | 180.0° |
| C5 | N2 | C6 | H11 | 3.7° | 60.0° |
| C5 | N2 | C6 | H10 | 116.0° | 59.9° |
| N2 | C6 | C7 | H11 | 120.1° | 120.0° |
| N2 | C6 | C7 | H10 | 120.1° | 120.0° |
| N2 | C6 | C7 | C8 | 177.6° | 174.9° |
| N2 | C6 | C7 | C9 | 112.3° | 116.4° |
| N2 | C6 | H11 | H10 | 119.6° | 120.0° |
| N2 | C6 | C7 | H12 | 32.9° | 29.3° |
| C6 | C7 | C8 | C9 | 109.3° | 107.5° |
| C6 | C7 | C8 | H12 | 144.6° | 145.0° |
| C6 | C7 | C9 | H12 | 145.2° | 145.1° |
| C7 | C6 | H11 | H10 | 119.6° | 120.0° |
| C6 | C7 | C8 | H13 | 0.2° | 0.0° |
| C6 | C7 | C8 | H14 | 141.3° | 145.0° |
| C7 | C6 | N2 | H9 | 56.2° | 0.0° |
| C6 | C7 | C9 | H15 | 0.8° | 145.0° |
| C6 | C7 | C9 | H16 | 141.8° | 0.0° |
| C7 | C8 | C9 | H13 | 109.5° | 107.4° |
| C7 | C8 | C9 | H14 | 109.5° | 107.5° |
| C8 | C7 | C9 | H12 | 106.2° | 107.4° |
| C8 | C7 | C6 | H11 | 62.3° | 54.9° |
| C8 | C7 | C6 | H10 | 57.4° | 65.0° |
| C7 | C8 | H13 | H14 | 144.8° | 145.7° |
| C8 | C7 | C9 | H15 | 109.5° | 107.5° |
| C8 | C7 | C9 | H16 | 109.5° | 107.5° |
| C9 | C8 | H13 | H14 | 144.7° | 145.7° |
| C8 | C9 | H15 | H16 | 144.8° | 145.6° |
| N1 | C10 | C11 | C12 | 128.6° | 130.8° |
| N1 | C10 | C11 | C2 | 94.7° | 98.3° |
| N1 | C10 | C12 | C2 | 94.3° | 98.4° |
| C10 | N1 | C4 | H7 | 107.1° | 87.4° |
| C10 | N1 | C4 | H8 | 123.5° | 142.1° |
| N1 | C10 | C11 | H18 | 180.0° | 40.5° |
| N1 | C10 | C11 | H19 | 60.0° | 160.5° |
| N1 | C10 | C11 | H17 | 60.0° | 79.5° |
| N1 | C10 | C12 | H20 | 180.0° | 79.5° |
| N1 | C10 | C12 | H21 | 60.0° | 160.5° |
| N1 | C10 | C12 | H22 | 60.0° | 40.5° |
| C11 | C10 | C12 | C2 | 136.5° | 130.8° |
| C10 | C11 | H18 | H19 | 120.0° | 120.0° |
| C10 | C11 | H18 | H17 | 120.0° | 120.0° |
| C10 | C11 | H19 | H17 | 120.0° | 120.0° |
| C11 | C10 | C12 | H20 | 50.8° | 51.3° |
| C11 | C10 | C12 | H21 | 170.8° | 68.8° |
| C11 | C10 | C12 | H22 | 69.2° | 171.2° |
| C12 | C10 | C11 | H18 | 51.4° | 171.3° |
| C12 | C10 | C11 | H19 | 68.6° | 68.7° |
| C12 | C10 | C11 | H17 | 171.4° | 51.3° |
| C10 | C12 | H20 | H21 | 120.0° | 120.0° |
| C10 | C12 | H20 | H22 | 120.0° | 120.0° |
| C10 | C12 | H21 | H22 | 120.0° | 120.0° |
| C10 | C2 | C4 | H7 | 107.9° | 88.6° |
| C10 | C2 | C4 | H8 | 122.7° | 141.0° |
| C10 | C2 | C1 | H3 | 45.1° | 63.8° |
| C10 | C2 | C1 | H1 | 165.0° | 56.2° |
| C10 | C2 | C1 | H2 | 75.0° | 176.2° |
| C10 | C2 | C3 | H4 | 46.3° | 176.4° |
| C10 | C2 | C3 | H5 | 73.7° | 56.4° |
| C10 | C2 | C3 | H6 | 166.3° | 63.6° |
| C2 | C10 | C11 | H18 | 85.2° | 57.8° |
| C2 | C10 | C11 | H19 | 154.7° | 62.1° |
| C2 | C10 | C11 | H17 | 34.7° | 177.8° |
| C2 | C10 | C12 | H20 | 85.7° | 177.9° |
| C2 | C10 | C12 | H21 | 34.3° | 62.0° |
| C2 | C10 | C12 | H22 | 154.3° | 58.0° |
| C9 | C7 | C6 | H11 | 7.8° | 123.6° |
| C9 | C7 | C6 | H10 | 127.5° | 3.6° |
| C7 | C9 | H15 | H16 | 144.7° | 145.7° |
| H11 | C6 | C7 | H12 | 153.1° | 90.7° |
| H11 | C6 | N2 | H9 | 176.3° | 120.0° |
| H10 | C6 | C7 | H12 | 87.2° | 149.4° |
| H10 | C6 | N2 | H9 | 64.0° | 120.0° |
| H12 | C7 | C8 | H13 | 144.4° | 145.0° |
| H12 | C7 | C8 | H14 | 3.3° | 0.0° |
| H12 | C7 | C9 | H15 | 144.3° | 0.0° |
| H12 | C7 | C9 | H16 | 3.3° | 145.1° |
| H13 | C8 | C9 | H15 | 0.0° | 145.0° |
| H13 | C8 | C9 | H16 | 141.1° | 0.0° |
| H14 | C8 | C9 | H15 | 141.1° | 0.1° |
| H14 | C8 | C9 | H16 | 0.0° | 145.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H18 | C11 | H19 | H17 | 120.0° | 120.0° |
| H20 | C12 | H21 | H22 | 120.0° | 120.0° |
