CEV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | O1 | sing | 1.45Å | 1.43Å | |
| O1 | C84 | sing | 1.34Å | 1.46Å | |
| C5 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C57 | N49 | sing | 1.47Å | 1.46Å | |
| N49 | HN49 | sing | 1.01Å | 1.00Å | |
| N49 | HN4A | sing | 1.01Å | 1.00Å | |
| C59 | C57 | sing | 1.53Å | 1.54Å | |
| C57 | C63 | sing | 1.53Å | 1.53Å | |
| C57 | H57 | sing | 1.09Å | 1.10Å | |
| C61 | C59 | sing | 1.53Å | 1.52Å | |
| C59 | H59 | sing | 1.09Å | 1.10Å | |
| C59 | H59A | sing | 1.09Å | 1.10Å | |
| C73 | C61 | sing | 1.55Å | 1.53Å | |
| C65 | C61 | sing | 1.51Å | 1.50Å | |
| C61 | H61 | sing | 1.09Å | 1.10Å | |
| C82 | C63 | sing | 1.53Å | 1.55Å | |
| C63 | H63 | sing | 1.09Å | 1.10Å | |
| C63 | H63A | sing | 1.09Å | 1.10Å | |
| N69 | C65 | sing | 1.34Å | 1.34Å | |
| C65 | O66 | doub | 1.21Å | 1.22Å | |
| C71 | N69 | sing | 1.47Å | 1.46Å | |
| N69 | HN69 | sing | 0.97Å | 1.00Å | |
| C71 | C73 | sing | 1.55Å | 1.53Å | |
| C71 | H71 | sing | 1.09Å | 1.10Å | |
| C71 | H71A | sing | 1.09Å | 1.10Å | |
| C73 | H73 | sing | 1.09Å | 1.10Å | |
| C73 | H73A | sing | 1.09Å | 1.10Å | |
| C84 | C82 | sing | 1.51Å | 1.53Å | |
| C82 | H82 | sing | 1.09Å | 1.10Å | |
| C82 | H82A | sing | 1.09Å | 1.10Å | |
| O88 | C84 | doub | 1.21Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | O1 | C84 | 119.4° | 117.0° |
| O1 | C3 | C5 | 109.5° | 109.5° |
| O1 | C3 | H3 | 109.5° | 109.4° |
| O1 | C3 | H3A | 109.4° | 109.5° |
| O1 | C84 | C82 | 120.2° | 120.0° |
| O1 | C84 | O88 | 116.5° | 120.1° |
| C5 | C3 | H3 | 109.4° | 109.5° |
| C5 | C3 | H3A | 109.5° | 109.5° |
| C3 | C5 | H5 | 109.5° | 109.5° |
| C3 | C5 | H5A | 109.4° | 109.5° |
| C3 | C5 | H5B | 109.5° | 109.5° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H5 | C5 | H5B | 109.5° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| C57 | N49 | HN49 | 109.5° | 111.0° |
| C57 | N49 | HN4A | 109.5° | 111.0° |
| N49 | C57 | C59 | 108.8° | 109.4° |
| N49 | C57 | C63 | 105.5° | 109.4° |
| N49 | C57 | H57 | 113.3° | 109.5° |
| HN49 | N49 | HN4A | 109.4° | 111.0° |
| C59 | C57 | C63 | 111.6° | 109.5° |
| C59 | C57 | H57 | 107.2° | 109.5° |
| C57 | C59 | C61 | 109.4° | 109.5° |
| C57 | C59 | H59 | 109.5° | 109.5° |
| C57 | C59 | H59A | 109.5° | 109.4° |
| C63 | C57 | H57 | 110.5° | 109.5° |
| C57 | C63 | C82 | 109.8° | 109.5° |
| C57 | C63 | H63 | 109.3° | 109.4° |
| C57 | C63 | H63A | 109.4° | 109.5° |
| C61 | C59 | H59 | 109.5° | 109.5° |
| C61 | C59 | H59A | 109.5° | 109.4° |
| C59 | C61 | C73 | 112.2° | 110.5° |
| C59 | C61 | C65 | 112.4° | 110.5° |
| C59 | C61 | H61 | 103.3° | 110.4° |
| H59 | C59 | H59A | 109.4° | 109.5° |
| C73 | C61 | C65 | 101.1° | 104.3° |
| C73 | C61 | H61 | 114.2° | 110.4° |
| C61 | C73 | C71 | 107.8° | 101.6° |
| C61 | C73 | H73 | 110.0° | 111.0° |
| C61 | C73 | H73A | 110.0° | 111.1° |
| C65 | C61 | H61 | 114.0° | 110.5° |
| C61 | C65 | N69 | 109.3° | 110.1° |
| C61 | C65 | O66 | 124.7° | 124.9° |
| C82 | C63 | H63 | 109.3° | 109.5° |
| C82 | C63 | H63A | 109.4° | 109.5° |
| C63 | C82 | C84 | 116.0° | 109.5° |
| C63 | C82 | H82 | 107.4° | 109.4° |
| C63 | C82 | H82A | 107.3° | 109.5° |
| H63 | C63 | H63A | 109.6° | 109.5° |
| N69 | C65 | O66 | 126.0° | 125.0° |
| C65 | N69 | C71 | 116.1° | 111.3° |
| C65 | N69 | HN69 | 122.0° | 124.4° |
| C71 | N69 | HN69 | 121.9° | 124.3° |
| N69 | C71 | C73 | 99.5° | 105.5° |
| N69 | C71 | H71 | 112.9° | 110.2° |
| N69 | C71 | H71A | 112.9° | 110.3° |
| C73 | C71 | H71 | 112.9° | 110.2° |
| C73 | C71 | H71A | 112.9° | 110.3° |
| C71 | C73 | H73 | 110.1° | 111.0° |
| C71 | C73 | H73A | 110.0° | 111.0° |
| H71 | C71 | H71A | 105.8° | 110.3° |
| H73 | C73 | H73A | 108.9° | 110.9° |
| C84 | C82 | H82 | 107.4° | 109.5° |
| C84 | C82 | H82A | 107.4° | 109.5° |
| C82 | C84 | O88 | 123.2° | 120.0° |
| H82 | C82 | H82A | 111.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | C5 | H3 | 120.0° | 119.9° |
| O1 | C3 | C5 | H3A | 120.0° | 120.0° |
| O1 | C3 | H3 | H3A | 120.0° | 120.0° |
| O1 | C3 | C5 | H5 | 180.0° | 60.0° |
| O1 | C3 | C5 | H5A | 60.0° | 60.0° |
| O1 | C3 | C5 | H5B | 60.0° | 180.0° |
| C3 | O1 | C84 | C82 | 176.9° | 180.0° |
| C3 | O1 | C84 | O88 | 3.2° | 0.0° |
| C84 | O1 | C3 | C5 | 75.7° | 180.0° |
| C84 | O1 | C3 | H3 | 44.3° | 60.0° |
| C84 | O1 | C3 | H3A | 164.3° | 60.0° |
| O1 | C84 | C82 | C63 | 136.8° | 180.0° |
| O1 | C84 | C82 | O88 | 179.8° | 180.0° |
| O1 | C84 | C82 | H82 | 103.2° | 60.0° |
| O1 | C84 | C82 | H82A | 16.8° | 60.0° |
| C5 | C3 | H3 | H3A | 120.0° | 120.0° |
| C3 | C5 | H5 | H5A | 120.0° | 120.0° |
| C3 | C5 | H5 | H5B | 120.0° | 120.0° |
| C3 | C5 | H5A | H5B | 120.0° | 120.0° |
| H3 | C3 | C5 | H5 | 60.0° | 180.0° |
| H3 | C3 | C5 | H5A | NaN° | 59.9° |
| H3 | C3 | C5 | H5B | 60.0° | 60.0° |
| H3A | C3 | C5 | H5 | 60.0° | 60.0° |
| H3A | C3 | C5 | H5A | 60.0° | 180.0° |
| H3A | C3 | C5 | H5B | 180.0° | 60.0° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
| C57 | N49 | HN49 | HN4A | 120.0° | 123.9° |
| N49 | C57 | C59 | C63 | 116.0° | 120.0° |
| N49 | C57 | C59 | H57 | 122.9° | 120.0° |
| N49 | C57 | C63 | H57 | 122.7° | 120.0° |
| N49 | C57 | C59 | C61 | 75.8° | 65.0° |
| N49 | C57 | C59 | H59 | 44.3° | 55.0° |
| N49 | C57 | C59 | H59A | 164.3° | 175.0° |
| N49 | C57 | C63 | C82 | 78.0° | 65.0° |
| N49 | C57 | C63 | H63 | 162.1° | 175.0° |
| N49 | C57 | C63 | H63A | 42.1° | 55.0° |
| HN49 | N49 | C57 | C59 | 180.0° | 176.1° |
| HN49 | N49 | C57 | C63 | 60.1° | 63.9° |
| HN49 | N49 | C57 | H57 | 60.9° | 56.1° |
| HN4A | N49 | C57 | C59 | 60.0° | 60.0° |
| HN4A | N49 | C57 | C63 | 59.9° | 60.0° |
| HN4A | N49 | C57 | H57 | 179.2° | 180.0° |
| C59 | C57 | C63 | H57 | 119.2° | 120.1° |
| C57 | C59 | C61 | H59 | 120.0° | 120.1° |
| C57 | C59 | C61 | H59A | 120.0° | 120.0° |
| C57 | C59 | H59 | H59A | 120.1° | 120.0° |
| C57 | C59 | C61 | C73 | 62.8° | 176.8° |
| C57 | C59 | C61 | C65 | 175.9° | 68.3° |
| C57 | C59 | C61 | H61 | 60.7° | 54.3° |
| C59 | C57 | C63 | C82 | 164.0° | 175.0° |
| C59 | C57 | C63 | H63 | 44.0° | 55.0° |
| C59 | C57 | C63 | H63A | 76.0° | 64.9° |
| C63 | C57 | C59 | C61 | 168.2° | 175.0° |
| C63 | C57 | C59 | H59 | 71.8° | 64.9° |
| C63 | C57 | C59 | H59A | 48.3° | 55.1° |
| C57 | C63 | C82 | H63 | 120.0° | 120.0° |
| C57 | C63 | C82 | H63A | 120.0° | 120.0° |
| C57 | C63 | H63 | H63A | 119.9° | 120.0° |
| C57 | C63 | C82 | C84 | 46.6° | 180.0° |
| C57 | C63 | C82 | H82 | 166.7° | 60.0° |
| C57 | C63 | C82 | H82A | 73.4° | 60.0° |
| H57 | C57 | C59 | C61 | 47.1° | 54.9° |
| H57 | C57 | C59 | H59 | 167.1° | 175.0° |
| H57 | C57 | C59 | H59A | 72.9° | 65.0° |
| H57 | C57 | C63 | C82 | 44.8° | 55.0° |
| H57 | C57 | C63 | H63 | 75.2° | 65.0° |
| H57 | C57 | C63 | H63A | 164.8° | 175.0° |
| C61 | C59 | H59 | H59A | 120.0° | 119.9° |
| C59 | C61 | C73 | C65 | 119.9° | 118.7° |
| C59 | C61 | C73 | H61 | 117.2° | 122.5° |
| C59 | C61 | C65 | H61 | 117.2° | 122.5° |
| C59 | C61 | C65 | N69 | 137.3° | 102.4° |
| C59 | C61 | C65 | O66 | 44.8° | 77.6° |
| C59 | C61 | C73 | C71 | 144.7° | 93.9° |
| C59 | C61 | C73 | H73 | 24.7° | 24.1° |
| C59 | C61 | C73 | H73A | 95.3° | 148.0° |
| H59 | C59 | C61 | C73 | 177.1° | 63.1° |
| H59 | C59 | C61 | C65 | 64.0° | 51.8° |
| H59 | C59 | C61 | H61 | 59.3° | 174.4° |
| H59A | C59 | C61 | C73 | 57.2° | 56.8° |
| H59A | C59 | C61 | C65 | 55.9° | 171.7° |
| H59A | C59 | C61 | H61 | 179.3° | 65.7° |
| C73 | C61 | C65 | H61 | 123.1° | 118.7° |
| C73 | C61 | C65 | N69 | 17.5° | 16.3° |
| C73 | C61 | C65 | O66 | 164.6° | 163.7° |
| C61 | C73 | C71 | N69 | 22.5° | 25.5° |
| C61 | C73 | C71 | H73 | 120.0° | 118.1° |
| C61 | C73 | C71 | H73A | 120.0° | 118.1° |
| C61 | C73 | C71 | H71 | 97.5° | 144.4° |
| C61 | C73 | C71 | H71A | 142.5° | 93.6° |
| C61 | C73 | H73 | H73A | 120.7° | 124.0° |
| C61 | C65 | N69 | O66 | 177.9° | 180.0° |
| C61 | C65 | N69 | C71 | 3.6° | 0.4° |
| C61 | C65 | N69 | HN69 | 176.4° | 179.6° |
| C65 | C61 | C73 | C71 | 24.8° | 24.8° |
| C65 | C61 | C73 | H73 | 95.2° | 142.9° |
| C65 | C61 | C73 | H73A | 144.8° | 93.2° |
| H61 | C61 | C65 | N69 | 105.5° | 135.0° |
| H61 | C61 | C65 | O66 | 72.4° | 45.0° |
| H61 | C61 | C73 | C71 | 98.1° | 143.6° |
| H61 | C61 | C73 | H73 | 141.9° | 98.4° |
| H61 | C61 | C73 | H73A | 21.9° | 25.6° |
| C82 | C63 | H63 | H63A | 119.8° | 120.0° |
| C63 | C82 | C84 | H82 | 120.0° | 120.0° |
| C63 | C82 | C84 | H82A | 120.0° | 120.0° |
| C63 | C82 | H82 | H82A | 117.3° | 120.0° |
| C63 | C82 | C84 | O88 | 43.4° | 0.0° |
| H63 | C63 | C82 | C84 | 73.3° | 60.0° |
| H63 | C63 | C82 | H82 | 46.7° | 180.0° |
| H63 | C63 | C82 | H82A | 166.6° | 60.0° |
| H63A | C63 | C82 | C84 | 166.7° | 60.0° |
| H63A | C63 | C82 | H82 | 73.3° | 60.1° |
| H63A | C63 | C82 | H82A | 46.7° | 180.0° |
| C65 | N69 | C71 | HN69 | 180.0° | 180.0° |
| C65 | N69 | C71 | C73 | 12.0° | 17.1° |
| C65 | N69 | C71 | H71 | 108.0° | 136.0° |
| C65 | N69 | C71 | H71A | 132.0° | 102.0° |
| O66 | C65 | N69 | C71 | 178.5° | 179.5° |
| O66 | C65 | N69 | HN69 | 1.5° | 0.4° |
| N69 | C71 | C73 | H71 | 120.0° | 118.9° |
| N69 | C71 | C73 | H71A | 120.0° | 119.1° |
| N69 | C71 | H71 | H71A | 124.0° | 122.0° |
| N69 | C71 | C73 | H73 | 97.5° | 143.5° |
| N69 | C71 | C73 | H73A | 142.5° | 92.7° |
| HN69 | N69 | C71 | C73 | 168.0° | 162.9° |
| HN69 | N69 | C71 | H71 | 72.0° | 44.0° |
| HN69 | N69 | C71 | H71A | 48.0° | 78.0° |
| C73 | C71 | H71 | H71A | 124.0° | 122.0° |
| C71 | C73 | H73 | H73A | 120.7° | 123.8° |
| H71 | C71 | C73 | H73 | 142.5° | 97.5° |
| H71 | C71 | C73 | H73A | 22.5° | 26.3° |
| H71A | C71 | C73 | H73 | 22.5° | 24.4° |
| H71A | C71 | C73 | H73A | 97.5° | 148.3° |
| C84 | C82 | H82 | H82A | 117.3° | 120.0° |
| H82 | C82 | C84 | O88 | 76.6° | 120.0° |
| H82A | C82 | C84 | O88 | 163.4° | 120.0° |
