A1C3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C62 | C61 | sing | 1.53Å | 1.53Å | |
| C61 | O62 | sing | 1.43Å | 1.43Å | |
| C61 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | O7 | doub | 1.21Å | 1.22Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C26 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | N4 | sing | 1.47Å | 1.45Å | |
| C5 | C1 | sing | 1.51Å | 1.54Å | |
| N4 | C3 | doub | 1.30Å | 1.32Å | |
| C1 | C2 | doub | 1.34Å | 1.51Å | |
| C3 | C2 | sing | 1.47Å | 1.32Å | |
| C3 | C31 | sing | 1.49Å | 1.46Å | |
| C2 | S21 | sing | 1.76Å | 1.67Å | |
| O31 | C31 | doub | 1.21Å | 1.25Å | |
| C31 | O32 | sing | 1.35Å | 1.25Å | |
| C4A | C1A | sing | 1.52Å | 1.52Å | |
| C4A | N3A | doub | 1.30Å | 1.48Å | |
| S21 | C1A | sing | 1.81Å | 1.76Å | |
| C1A | C2A | sing | 1.54Å | 1.52Å | |
| N3A | C2A | sing | 1.48Å | 1.48Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| O32 | H3 | sing | 0.97Å | 0.95Å | |
| C1A | H4 | sing | 1.09Å | 1.10Å | |
| C2A | H5 | sing | 1.09Å | 1.10Å | |
| C4A | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C61 | H15 | sing | 1.09Å | 1.10Å | |
| C62 | H16 | sing | 1.09Å | 1.10Å | |
| C62 | H17 | sing | 1.09Å | 1.10Å | |
| C62 | H18 | sing | 1.09Å | 1.10Å | |
| O62 | H19 | sing | 0.97Å | 0.95Å | |
| C7 | O1 | sing | 1.34Å | 1.34Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C2A | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C62 | C61 | O62 | 108.7° | 109.5° |
| C62 | C61 | C6 | 112.1° | 109.5° |
| C62 | C61 | H15 | 108.3° | 109.5° |
| C61 | C62 | H16 | 109.5° | 109.5° |
| C61 | C62 | H17 | 109.5° | 109.4° |
| C61 | C62 | H18 | 109.5° | 109.5° |
| O62 | C61 | C6 | 109.9° | 109.5° |
| O62 | C61 | H15 | 109.6° | 109.5° |
| C61 | O62 | H19 | 109.5° | 114.0° |
| C61 | C6 | C7 | 109.1° | 109.5° |
| C61 | C6 | C5 | 116.1° | 109.5° |
| C61 | C6 | H1 | 107.8° | 109.4° |
| C6 | C61 | H15 | 108.2° | 109.5° |
| O7 | C7 | C6 | 119.0° | 120.0° |
| O7 | C7 | O1 | 105.8° | 120.0° |
| C7 | C6 | C5 | 107.7° | 109.5° |
| C7 | C6 | H1 | 108.2° | 109.5° |
| C6 | C7 | O1 | 125.9° | 120.0° |
| C26 | C5 | C6 | 113.4° | 110.2° |
| C26 | C5 | N4 | 107.6° | 110.2° |
| C26 | C5 | C1 | 112.0° | 110.1° |
| C5 | C26 | H12 | 109.5° | 109.4° |
| C5 | C26 | H13 | 109.5° | 109.5° |
| C5 | C26 | H14 | 109.5° | 109.4° |
| C6 | C5 | N4 | 110.2° | 110.2° |
| C6 | C5 | C1 | 111.5° | 110.4° |
| C5 | C6 | H1 | 107.7° | 109.5° |
| N4 | C5 | C1 | 101.4° | 105.7° |
| C5 | N4 | C3 | 114.6° | 108.2° |
| C5 | C1 | C2 | 103.2° | 106.0° |
| C5 | C1 | H11 | 128.4° | 127.1° |
| N4 | C3 | C2 | 110.7° | 110.8° |
| N4 | C3 | C31 | 122.5° | 124.5° |
| C1 | C2 | C3 | 110.1° | 109.2° |
| C1 | C2 | S21 | 125.3° | 125.4° |
| C2 | C1 | H11 | 128.4° | 126.9° |
| C2 | C3 | C31 | 126.9° | 124.6° |
| C3 | C2 | S21 | 124.7° | 125.3° |
| C3 | C31 | O31 | 118.2° | 120.0° |
| C3 | C31 | O32 | 120.5° | 120.1° |
| C2 | S21 | C1A | 111.0° | 103.0° |
| O31 | C31 | O32 | 121.4° | 119.9° |
| C31 | O32 | H3 | 109.5° | 117.0° |
| C1A | C4A | N3A | 90.6° | 92.8° |
| C4A | C1A | S21 | 114.6° | 113.9° |
| C4A | C1A | C2A | 87.9° | 85.4° |
| C4A | C1A | H4 | 114.1° | 114.0° |
| C1A | C4A | H9 | 134.7° | 133.6° |
| C4A | N3A | C2A | 90.8° | 96.6° |
| N3A | C4A | H9 | 134.7° | 133.6° |
| S21 | C1A | C2A | 114.0° | 113.9° |
| S21 | C1A | H4 | 110.6° | 113.1° |
| C1A | C2A | N3A | 90.6° | 85.3° |
| C2A | C1A | H4 | 114.1° | 113.9° |
| C1A | C2A | H5 | 114.0° | 113.9° |
| C1A | C2A | H6 | 114.0° | 113.9° |
| N3A | C2A | H5 | 113.9° | 113.9° |
| N3A | C2A | H6 | 114.0° | 114.1° |
| H5 | C2A | H6 | 109.5° | 113.1° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H12 | C26 | H14 | 109.4° | 109.4° |
| H13 | C26 | H14 | 109.5° | 109.5° |
| H16 | C62 | H17 | 109.5° | 109.5° |
| H16 | C62 | H18 | 109.4° | 109.5° |
| H17 | C62 | H18 | 109.5° | 109.5° |
| C7 | O1 | H2 | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C62 | C61 | O62 | C6 | 123.1° | 120.0° |
| C62 | C61 | O62 | H15 | 118.2° | 120.0° |
| C62 | C61 | C6 | H15 | 119.3° | 120.0° |
| C62 | C61 | C6 | C7 | 57.5° | 62.6° |
| C62 | C61 | C6 | C5 | 179.3° | 177.5° |
| C62 | C61 | C6 | H1 | 59.8° | 57.4° |
| C61 | C62 | H16 | H17 | 120.0° | 120.0° |
| C61 | C62 | H16 | H18 | 120.0° | 120.0° |
| C61 | C62 | H17 | H18 | 120.0° | 120.0° |
| C62 | C61 | O62 | H19 | 180.0° | 60.0° |
| O62 | C61 | C6 | H15 | 119.6° | 120.0° |
| O62 | C61 | C6 | C7 | 178.5° | 177.4° |
| O62 | C61 | C6 | C5 | 59.6° | 57.4° |
| O62 | C61 | C6 | H1 | 61.2° | 62.6° |
| O62 | C61 | C62 | H16 | 180.0° | 172.3° |
| O62 | C61 | C62 | H17 | 60.0° | 67.7° |
| O62 | C61 | C62 | H18 | 60.0° | 52.3° |
| C61 | C6 | C7 | O7 | 97.0° | 120.0° |
| C61 | C6 | C7 | C5 | 126.8° | 120.0° |
| C61 | C6 | C7 | H1 | 117.1° | 120.0° |
| C61 | C6 | C5 | C26 | 37.8° | 55.4° |
| C61 | C6 | C5 | H1 | 120.9° | 120.0° |
| C61 | C6 | C5 | N4 | 158.5° | 177.2° |
| C61 | C6 | C5 | C1 | 89.8° | 66.4° |
| C6 | C61 | C62 | H16 | 58.3° | 67.7° |
| C6 | C61 | C62 | H17 | 61.7° | 52.3° |
| C6 | C61 | C62 | H18 | 178.2° | 172.3° |
| C6 | C61 | O62 | H19 | 56.9° | 180.0° |
| C61 | C6 | C7 | O1 | 44.8° | 60.0° |
| O7 | C7 | C6 | O1 | 141.8° | 180.0° |
| O7 | C7 | C6 | C5 | 136.3° | 0.0° |
| O7 | C7 | C6 | H1 | 20.1° | 120.0° |
| O7 | C7 | O1 | H2 | 0.0° | 0.0° |
| C7 | C6 | C5 | C26 | 84.8° | 64.6° |
| C7 | C6 | C5 | H1 | 116.5° | 120.0° |
| C7 | C6 | C5 | N4 | 35.9° | 57.2° |
| C7 | C6 | C5 | C1 | 147.7° | 173.6° |
| C7 | C6 | C61 | H15 | 61.9° | 57.4° |
| C6 | C7 | O1 | H2 | 145.8° | 180.0° |
| C26 | C5 | C6 | N4 | 120.7° | 121.8° |
| C26 | C5 | C6 | C1 | 127.6° | 121.8° |
| C26 | C5 | N4 | C1 | 117.7° | 118.9° |
| C26 | C5 | N4 | C3 | 120.6° | 119.1° |
| C26 | C5 | C1 | C2 | 118.3° | 119.3° |
| C26 | C5 | C6 | H1 | 158.7° | 175.4° |
| C26 | C5 | C1 | H11 | 61.7° | 61.1° |
| C5 | C26 | H12 | H13 | 120.0° | 120.0° |
| C5 | C26 | H12 | H14 | 120.0° | 119.9° |
| C5 | C26 | H13 | H14 | 120.0° | 120.0° |
| C6 | C5 | N4 | C1 | 118.1° | 119.3° |
| C6 | C5 | N4 | C3 | 115.2° | 119.0° |
| C6 | C5 | C1 | C2 | 113.4° | 118.8° |
| C6 | C5 | C1 | H11 | 66.6° | 60.8° |
| C6 | C5 | C26 | H12 | 180.0° | 64.5° |
| C6 | C5 | C26 | H13 | 60.0° | 175.5° |
| C6 | C5 | C26 | H14 | 60.0° | 55.5° |
| C5 | C6 | C61 | H15 | 60.0° | 62.6° |
| C5 | C6 | C7 | O1 | 81.9° | 180.0° |
| N4 | C5 | C1 | C2 | 3.9° | 0.4° |
| C5 | N4 | C3 | C2 | 0.5° | 0.0° |
| C5 | N4 | C3 | C31 | 180.0° | 179.9° |
| N4 | C5 | C6 | H1 | 80.6° | 62.8° |
| N4 | C5 | C1 | H11 | 176.1° | 180.0° |
| N4 | C5 | C26 | H12 | 57.8° | 173.7° |
| N4 | C5 | C26 | H13 | 62.2° | 53.6° |
| N4 | C5 | C26 | H14 | 177.8° | 66.4° |
| C1 | C5 | N4 | C3 | 2.9° | 0.2° |
| C5 | C1 | C2 | H11 | 180.0° | 179.6° |
| C5 | C1 | C2 | C3 | 4.0° | 0.4° |
| C5 | C1 | C2 | S21 | 176.0° | 179.9° |
| C1 | C5 | C6 | H1 | 31.2° | 53.6° |
| C1 | C5 | C26 | H12 | 52.7° | 57.5° |
| C1 | C5 | C26 | H13 | 172.8° | 62.6° |
| C1 | C5 | C26 | H14 | 67.3° | 177.4° |
| N4 | C3 | C2 | C1 | 2.4° | 0.2° |
| N4 | C3 | C2 | C31 | 179.5° | 179.9° |
| N4 | C3 | C2 | S21 | 177.7° | 180.0° |
| N4 | C3 | C31 | O31 | 7.9° | 180.0° |
| N4 | C3 | C31 | O32 | 171.9° | 0.1° |
| C1 | C2 | C3 | S21 | 180.0° | 179.7° |
| C1 | C2 | C3 | C31 | 177.1° | 179.8° |
| C1 | C2 | S21 | C1A | 19.6° | 0.3° |
| C2 | C3 | C31 | O31 | 172.7° | 0.1° |
| C2 | C3 | C31 | O32 | 7.5° | 180.0° |
| C3 | C2 | S21 | C1A | 160.3° | 180.0° |
| C3 | C2 | C1 | H11 | 176.0° | 180.0° |
| C31 | C3 | C2 | S21 | 2.9° | 0.1° |
| C3 | C31 | O31 | O32 | 179.8° | 179.9° |
| C3 | C31 | O32 | H3 | 179.8° | 180.0° |
| C2 | S21 | C1A | C4A | 80.5° | 89.2° |
| C2 | S21 | C1A | C2A | 179.7° | 175.0° |
| C2 | S21 | C1A | H4 | 50.2° | 42.9° |
| S21 | C2 | C1 | H11 | 4.0° | 0.3° |
| O31 | C31 | O32 | H3 | 0.0° | 0.0° |
| C1A | C4A | N3A | H9 | 180.0° | 179.9° |
| C4A | C1A | S21 | C2A | 99.3° | 95.7° |
| C4A | C1A | S21 | H4 | 130.6° | 132.2° |
| C4A | C1A | C2A | H4 | 115.5° | 114.2° |
| C1A | C4A | N3A | C2A | 0.6° | 0.0° |
| C4A | C1A | C2A | H5 | 117.3° | 114.0° |
| C4A | C1A | C2A | H6 | 116.1° | 114.3° |
| N3A | C4A | C1A | S21 | 115.0° | 114.2° |
| N3A | C4A | C1A | H4 | 116.2° | 114.1° |
| C4A | N3A | C2A | H5 | 117.3° | 114.0° |
| C4A | N3A | C2A | H6 | 116.1° | 114.1° |
| S21 | C1A | C2A | H4 | 128.3° | 131.7° |
| S21 | C1A | C2A | N3A | 115.5° | 114.1° |
| S21 | C1A | C2A | H5 | 1.2° | 0.1° |
| S21 | C1A | C4A | H9 | 65.0° | 65.9° |
| S21 | C1A | C2A | H6 | 127.8° | 131.6° |
| C1A | C2A | N3A | H5 | 116.7° | 114.0° |
| C1A | C2A | N3A | H6 | 116.7° | 114.1° |
| C1A | C2A | H5 | H6 | 129.0° | 132.1° |
| C2A | C1A | C4A | H9 | 179.4° | 179.9° |
| N3A | C2A | C1A | H4 | 116.2° | 114.2° |
| N3A | C2A | H5 | H6 | 128.9° | 132.3° |
| C2A | N3A | C4A | H9 | 179.4° | 179.9° |
| H1 | C6 | C61 | H15 | 179.2° | 177.4° |
| H1 | C6 | C7 | O1 | 161.9° | 60.0° |
| H4 | C1A | C2A | H5 | 127.2° | 131.8° |
| H4 | C1A | C4A | H9 | 63.9° | 65.8° |
| H4 | C1A | C2A | H6 | 0.5° | 0.0° |
| H12 | C26 | H13 | H14 | 120.0° | 120.0° |
| H15 | C61 | C62 | H16 | 61.0° | 52.3° |
| H15 | C61 | C62 | H17 | 179.0° | 172.3° |
| H15 | C61 | C62 | H18 | 59.0° | 67.7° |
| H15 | C61 | O62 | H19 | 61.8° | 60.0° |
| H16 | C62 | H17 | H18 | 120.0° | 120.0° |
