A1CHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C60 | doub | 1.21Å | 1.22Å | |
| C60 | C61 | sing | 1.51Å | 1.51Å | |
| C61 | C62 | sing | 1.53Å | 1.52Å | |
| C62 | C63 | sing | 1.53Å | 1.52Å | |
| C63 | C64 | sing | 1.53Å | 1.51Å | |
| C64 | C65 | sing | 1.53Å | 1.52Å | |
| C65 | C66 | sing | 1.53Å | 1.52Å | |
| C66 | C67 | sing | 1.53Å | 1.51Å | |
| C67 | C68 | sing | 1.53Å | 1.52Å | |
| C68 | C69 | sing | 1.53Å | 1.52Å | |
| C73 | C72 | sing | 1.53Å | 1.51Å | |
| C72 | C71 | sing | 1.53Å | 1.53Å | |
| C69 | C75 | sing | 1.53Å | 1.52Å | |
| C69 | C70 | sing | 1.53Å | 1.53Å | |
| C70 | C71 | sing | 1.53Å | 1.53Å | |
| C71 | C74 | sing | 1.53Å | 1.52Å | |
| C61 | H61B | sing | 1.09Å | 1.10Å | |
| C61 | H61A | sing | 1.09Å | 1.10Å | |
| C62 | H62A | sing | 1.09Å | 1.10Å | |
| C62 | H62B | sing | 1.09Å | 1.10Å | |
| C63 | H63A | sing | 1.09Å | 1.10Å | |
| C63 | H63B | sing | 1.09Å | 1.10Å | |
| C64 | H64B | sing | 1.09Å | 1.10Å | |
| C64 | H64A | sing | 1.09Å | 1.10Å | |
| C65 | H65B | sing | 1.09Å | 1.10Å | |
| C65 | H65A | sing | 1.09Å | 1.10Å | |
| C66 | H66A | sing | 1.09Å | 1.10Å | |
| C66 | H66B | sing | 1.09Å | 1.10Å | |
| C67 | H67A | sing | 1.09Å | 1.10Å | |
| C67 | H67B | sing | 1.09Å | 1.10Å | |
| C68 | H68A | sing | 1.09Å | 1.10Å | |
| C68 | H68B | sing | 1.09Å | 1.10Å | |
| C69 | H69 | sing | 1.09Å | 1.10Å | |
| C70 | H70B | sing | 1.09Å | 1.10Å | |
| C70 | H70A | sing | 1.09Å | 1.10Å | |
| C71 | H71 | sing | 1.09Å | 1.10Å | |
| C72 | H72B | sing | 1.09Å | 1.10Å | |
| C72 | H72A | sing | 1.09Å | 1.10Å | |
| C73 | H73C | sing | 1.09Å | 1.10Å | |
| C73 | H73A | sing | 1.09Å | 1.10Å | |
| C73 | H73B | sing | 1.09Å | 1.10Å | |
| C74 | H74A | sing | 1.09Å | 1.10Å | |
| C74 | H74C | sing | 1.09Å | 1.10Å | |
| C74 | H74B | sing | 1.09Å | 1.10Å | |
| C75 | H75C | sing | 1.09Å | 1.10Å | |
| C75 | H75B | sing | 1.09Å | 1.10Å | |
| C75 | H75A | sing | 1.09Å | 1.10Å | |
| C60 | OXT | sing | 1.34Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C60 | C61 | 121.5° | 120.0° |
| O | C60 | OXT | 122.7° | 120.0° |
| C60 | C61 | C62 | 112.3° | 109.5° |
| C60 | C61 | H61B | 108.8° | 109.5° |
| C60 | C61 | H61A | 108.8° | 109.5° |
| C61 | C60 | OXT | 115.7° | 120.0° |
| C61 | C62 | C63 | 113.3° | 109.4° |
| C62 | C61 | H61B | 108.8° | 109.5° |
| C62 | C61 | H61A | 108.8° | 109.4° |
| C61 | C62 | H62A | 108.5° | 109.5° |
| C61 | C62 | H62B | 108.5° | 109.5° |
| C62 | C63 | C64 | 113.2° | 109.4° |
| C63 | C62 | H62A | 108.5° | 109.5° |
| C63 | C62 | H62B | 108.5° | 109.4° |
| C62 | C63 | H63A | 108.5° | 109.5° |
| C62 | C63 | H63B | 108.5° | 109.5° |
| C63 | C64 | C65 | 114.6° | 109.5° |
| C64 | C63 | H63A | 108.5° | 109.4° |
| C64 | C63 | H63B | 108.5° | 109.4° |
| C63 | C64 | H64B | 108.1° | 109.5° |
| C63 | C64 | H64A | 108.2° | 109.5° |
| C64 | C65 | C66 | 112.4° | 109.5° |
| C65 | C64 | H64B | 108.2° | 109.5° |
| C65 | C64 | H64A | 108.2° | 109.4° |
| C64 | C65 | H65B | 108.7° | 109.5° |
| C64 | C65 | H65A | 108.8° | 109.4° |
| C65 | C66 | C67 | 115.1° | 109.5° |
| C66 | C65 | H65B | 108.8° | 109.5° |
| C66 | C65 | H65A | 108.8° | 109.5° |
| C65 | C66 | H66A | 108.0° | 109.5° |
| C65 | C66 | H66B | 108.1° | 109.5° |
| C66 | C67 | C68 | 112.4° | 109.5° |
| C67 | C66 | H66A | 108.0° | 109.5° |
| C67 | C66 | H66B | 108.0° | 109.5° |
| C66 | C67 | H67A | 108.7° | 109.5° |
| C66 | C67 | H67B | 108.7° | 109.5° |
| C67 | C68 | C69 | 116.2° | 109.5° |
| C68 | C67 | H67A | 108.7° | 109.5° |
| C68 | C67 | H67B | 108.7° | 109.4° |
| C67 | C68 | H68A | 107.8° | 109.5° |
| C67 | C68 | H68B | 107.7° | 109.4° |
| C68 | C69 | C75 | 111.0° | 109.5° |
| C68 | C69 | C70 | 111.2° | 109.5° |
| C69 | C68 | H68A | 107.8° | 109.5° |
| C69 | C68 | H68B | 107.8° | 109.5° |
| C68 | C69 | H69 | 107.8° | 109.5° |
| C73 | C72 | C71 | 117.6° | 109.4° |
| C73 | C72 | H72B | 107.4° | 109.5° |
| C73 | C72 | H72A | 107.4° | 109.5° |
| C72 | C73 | H73C | 109.5° | 109.4° |
| C72 | C73 | H73A | 109.4° | 109.5° |
| C72 | C73 | H73B | 109.5° | 109.5° |
| C72 | C71 | C70 | 113.3° | 109.5° |
| C72 | C71 | C74 | 111.6° | 109.5° |
| C72 | C71 | H71 | 106.9° | 109.4° |
| C71 | C72 | H72B | 107.4° | 109.4° |
| C71 | C72 | H72A | 107.4° | 109.5° |
| C75 | C69 | C70 | 111.0° | 109.5° |
| C75 | C69 | H69 | 107.9° | 109.5° |
| C69 | C75 | H75C | 109.5° | 109.4° |
| C69 | C75 | H75B | 109.5° | 109.4° |
| C69 | C75 | H75A | 109.4° | 109.5° |
| C69 | C70 | C71 | 119.0° | 109.5° |
| C70 | C69 | H69 | 107.7° | 109.4° |
| C69 | C70 | H70B | 107.0° | 109.4° |
| C69 | C70 | H70A | 107.1° | 109.5° |
| C70 | C71 | C74 | 110.8° | 109.5° |
| C71 | C70 | H70B | 107.0° | 109.5° |
| C71 | C70 | H70A | 107.0° | 109.5° |
| C70 | C71 | H71 | 106.9° | 109.5° |
| C74 | C71 | H71 | 107.0° | 109.5° |
| C71 | C74 | H74A | 109.5° | 109.5° |
| C71 | C74 | H74C | 109.4° | 109.5° |
| C71 | C74 | H74B | 109.5° | 109.5° |
| H61B | C61 | H61A | 109.5° | 109.5° |
| H62A | C62 | H62B | 109.5° | 109.5° |
| H63A | C63 | H63B | 109.5° | 109.5° |
| H64B | C64 | H64A | 109.5° | 109.5° |
| H65B | C65 | H65A | 109.5° | 109.4° |
| H66A | C66 | H66B | 109.5° | 109.4° |
| H67A | C67 | H67B | 109.5° | 109.5° |
| H68A | C68 | H68B | 109.5° | 109.4° |
| H70B | C70 | H70A | 109.5° | 109.5° |
| H72B | C72 | H72A | 109.5° | 109.5° |
| H73C | C73 | H73A | 109.5° | 109.4° |
| H73C | C73 | H73B | 109.5° | 109.5° |
| H73A | C73 | H73B | 109.5° | 109.5° |
| H74A | C74 | H74C | 109.5° | 109.5° |
| H74A | C74 | H74B | 109.5° | 109.4° |
| H74C | C74 | H74B | 109.5° | 109.5° |
| H75C | C75 | H75B | 109.5° | 109.5° |
| H75C | C75 | H75A | 109.5° | 109.5° |
| H75B | C75 | H75A | 109.5° | 109.5° |
| C60 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C60 | C61 | OXT | 177.8° | 179.7° |
| O | C60 | C61 | C62 | 74.3° | 0.3° |
| O | C60 | C61 | H61B | 46.2° | 120.3° |
| O | C60 | C61 | H61A | 165.3° | 119.7° |
| O | C60 | OXT | HXT | 0.0° | 0.3° |
| C60 | C61 | C62 | H61B | 120.4° | 120.0° |
| C60 | C61 | C62 | H61A | 120.4° | 120.0° |
| C60 | C61 | C62 | C63 | 78.5° | 180.0° |
| C60 | C61 | H61B | H61A | 118.7° | 120.0° |
| C60 | C61 | C62 | H62A | 161.0° | 60.0° |
| C60 | C61 | C62 | H62B | 42.1° | 60.1° |
| C61 | C60 | OXT | HXT | 177.8° | 180.0° |
| C61 | C62 | C63 | H62A | 120.6° | 120.0° |
| C61 | C62 | C63 | H62B | 120.6° | 120.0° |
| C61 | C62 | C63 | C64 | 177.5° | 180.0° |
| C62 | C61 | H61B | H61A | 118.7° | 120.0° |
| C61 | C62 | H62A | H62B | 118.2° | 120.1° |
| C61 | C62 | C63 | H63A | 62.0° | 60.1° |
| C61 | C62 | C63 | H63B | 56.9° | 60.1° |
| C62 | C61 | C60 | OXT | 107.9° | 180.0° |
| C62 | C63 | C64 | H63A | 120.6° | 120.0° |
| C62 | C63 | C64 | H63B | 120.5° | 120.0° |
| C62 | C63 | C64 | C65 | 160.8° | 180.0° |
| C63 | C62 | C61 | H61B | 41.9° | 60.0° |
| C63 | C62 | C61 | H61A | 161.1° | 60.0° |
| C63 | C62 | H62A | H62B | 118.2° | 120.0° |
| C62 | C63 | H63A | H63B | 118.3° | 120.1° |
| C62 | C63 | C64 | H64B | 40.1° | 60.0° |
| C62 | C63 | C64 | H64A | 78.4° | 60.1° |
| C63 | C64 | C65 | H64B | 120.7° | 120.0° |
| C63 | C64 | C65 | H64A | 120.8° | 120.0° |
| C63 | C64 | C65 | C66 | 176.9° | 180.0° |
| C64 | C63 | C62 | H62A | 56.9° | 60.0° |
| C64 | C63 | C62 | H62B | 61.9° | 60.0° |
| C64 | C63 | H63A | H63B | 118.3° | 120.0° |
| C63 | C64 | H64B | H64A | 117.7° | 120.0° |
| C63 | C64 | C65 | H65B | 62.7° | 60.0° |
| C63 | C64 | C65 | H65A | 56.5° | 60.0° |
| C64 | C65 | C66 | H65B | 120.4° | 120.0° |
| C64 | C65 | C66 | H65A | 120.4° | 120.0° |
| C64 | C65 | C66 | C67 | 170.1° | 180.0° |
| C65 | C64 | C63 | H63A | 78.6° | 60.0° |
| C65 | C64 | C63 | H63B | 40.3° | 60.0° |
| C65 | C64 | H64B | H64A | 117.7° | 119.9° |
| C64 | C65 | H65B | H65A | 118.7° | 119.9° |
| C64 | C65 | C66 | H66A | 49.3° | 60.0° |
| C64 | C65 | C66 | H66B | 69.1° | 60.0° |
| C65 | C66 | C67 | H66A | 120.8° | 120.0° |
| C65 | C66 | C67 | H66B | 120.8° | 120.0° |
| C65 | C66 | C67 | C68 | 176.5° | 180.0° |
| C66 | C65 | C64 | H64B | 56.2° | 60.0° |
| C66 | C65 | C64 | H64A | 62.3° | 60.0° |
| C66 | C65 | H65B | H65A | 118.7° | 120.0° |
| C65 | C66 | H66A | H66B | 117.4° | 120.0° |
| C65 | C66 | C67 | H67A | 63.0° | 60.0° |
| C65 | C66 | C67 | H67B | 56.1° | 60.0° |
| C66 | C67 | C68 | H67A | 120.4° | 120.0° |
| C66 | C67 | C68 | H67B | 120.4° | 120.0° |
| C66 | C67 | C68 | C69 | 157.0° | 180.0° |
| C67 | C66 | C65 | H65B | 69.5° | 60.0° |
| C67 | C66 | C65 | H65A | 49.6° | 60.0° |
| C67 | C66 | H66A | H66B | 117.4° | 120.0° |
| C66 | C67 | H67A | H67B | 118.7° | 120.0° |
| C66 | C67 | C68 | H68A | 36.0° | 60.0° |
| C66 | C67 | C68 | H68B | 82.1° | 60.0° |
| C67 | C68 | C69 | H68A | 121.0° | 120.0° |
| C67 | C68 | C69 | H68B | 120.9° | 120.0° |
| C67 | C68 | C69 | C75 | 88.1° | 65.0° |
| C67 | C68 | C69 | C70 | 147.8° | 175.0° |
| C68 | C67 | C66 | H66A | 55.7° | 60.0° |
| C68 | C67 | C66 | H66B | 62.7° | 60.0° |
| C68 | C67 | H67A | H67B | 118.7° | 119.9° |
| C67 | C68 | H68A | H68B | 116.9° | 119.9° |
| C67 | C68 | C69 | H69 | 29.9° | 55.0° |
| C68 | C69 | C75 | C70 | 124.3° | 120.0° |
| C68 | C69 | C75 | H69 | 117.9° | 120.0° |
| C68 | C69 | C70 | H69 | 118.0° | 120.0° |
| C68 | C69 | C70 | C71 | 110.2° | 66.0° |
| C69 | C68 | C67 | H67A | 82.6° | 60.0° |
| C69 | C68 | C67 | H67B | 36.5° | 60.0° |
| C69 | C68 | H68A | H68B | 116.9° | 120.0° |
| C68 | C69 | C70 | H70B | 128.5° | 174.1° |
| C68 | C69 | C70 | H70A | 11.2° | 54.0° |
| C68 | C69 | C75 | H75C | 180.0° | 174.8° |
| C68 | C69 | C75 | H75B | 60.0° | 65.3° |
| C68 | C69 | C75 | H75A | 60.0° | 54.8° |
| C73 | C72 | C71 | H72B | 121.2° | 120.0° |
| C73 | C72 | C71 | H72A | 121.2° | 120.0° |
| C73 | C72 | C71 | C70 | 70.2° | 175.0° |
| C73 | C72 | C71 | C74 | 55.6° | 65.0° |
| C73 | C72 | C71 | H71 | 172.3° | 55.0° |
| C73 | C72 | H72B | H72A | 116.4° | 120.1° |
| C72 | C73 | H73C | H73A | 120.0° | 120.0° |
| C72 | C73 | H73C | H73B | 120.0° | 120.0° |
| C72 | C73 | H73A | H73B | 120.0° | 120.1° |
| C72 | C71 | C70 | C69 | 36.6° | 174.4° |
| C72 | C71 | C70 | C74 | 126.3° | 120.0° |
| C72 | C71 | C70 | H71 | 117.5° | 119.9° |
| C72 | C71 | C74 | H71 | 116.6° | 119.9° |
| C72 | C71 | C70 | H70B | 158.0° | 65.7° |
| C72 | C71 | C70 | H70A | 84.8° | 54.4° |
| C71 | C72 | H72B | H72A | 116.3° | 120.0° |
| C71 | C72 | C73 | H73C | 180.0° | 180.0° |
| C71 | C72 | C73 | H73A | 60.0° | 60.1° |
| C71 | C72 | C73 | H73B | 60.0° | 60.0° |
| C72 | C71 | C74 | H74A | 180.0° | 175.1° |
| C72 | C71 | C74 | H74C | 60.0° | 64.9° |
| C72 | C71 | C74 | H74B | 60.0° | 55.1° |
| C75 | C69 | C70 | H69 | 117.9° | 120.1° |
| C75 | C69 | C70 | C71 | 125.7° | 174.1° |
| C75 | C69 | C68 | H68A | 32.9° | 55.0° |
| C75 | C69 | C68 | H68B | 151.0° | 175.0° |
| C75 | C69 | C70 | H70B | 4.3° | 54.1° |
| C75 | C69 | C70 | H70A | 112.9° | 66.0° |
| C69 | C75 | H75C | H75B | 120.0° | 120.0° |
| C69 | C75 | H75C | H75A | 120.0° | 120.0° |
| C69 | C75 | H75B | H75A | 120.0° | 120.0° |
| C69 | C70 | C71 | H70B | 121.3° | 119.9° |
| C69 | C70 | C71 | H70A | 121.4° | 120.0° |
| C69 | C70 | C71 | C74 | 162.9° | 65.6° |
| C70 | C69 | C68 | H68A | 91.2° | 65.0° |
| C70 | C69 | C68 | H68B | 26.8° | 55.0° |
| C69 | C70 | H70B | H70A | 115.7° | 120.0° |
| C69 | C70 | C71 | H71 | 80.9° | 54.5° |
| C70 | C69 | C75 | H75C | 55.7° | 54.8° |
| C70 | C69 | C75 | H75B | 175.7° | 174.8° |
| C70 | C69 | C75 | H75A | 64.3° | 65.2° |
| C70 | C71 | C74 | H71 | 116.1° | 120.1° |
| C71 | C70 | C69 | H69 | 7.8° | 54.0° |
| C71 | C70 | H70B | H70A | 115.7° | 120.1° |
| C70 | C71 | C72 | H72B | 168.6° | 65.0° |
| C70 | C71 | C72 | H72A | 51.0° | 55.0° |
| C70 | C71 | C74 | H74A | 52.8° | 64.9° |
| C70 | C71 | C74 | H74C | 67.2° | 55.1° |
| C70 | C71 | C74 | H74B | 172.8° | 175.1° |
| C74 | C71 | C70 | H70B | 75.8° | 54.4° |
| C74 | C71 | C70 | H70A | 41.5° | 174.5° |
| C74 | C71 | C72 | H72B | 65.5° | 55.0° |
| C74 | C71 | C72 | H72A | 176.8° | 175.0° |
| C71 | C74 | H74A | H74C | 120.0° | 120.0° |
| C71 | C74 | H74A | H74B | 120.0° | 120.0° |
| C71 | C74 | H74C | H74B | 120.0° | 120.0° |
| H61B | C61 | C62 | H62A | 78.6° | 179.9° |
| H61B | C61 | C62 | H62B | 162.5° | 60.0° |
| H61B | C61 | C60 | OXT | 131.7° | 60.0° |
| H61A | C61 | C62 | H62A | 40.5° | 60.0° |
| H61A | C61 | C62 | H62B | 78.3° | 180.0° |
| H61A | C61 | C60 | OXT | 12.5° | 60.0° |
| H62A | C62 | C63 | H63A | 177.5° | 180.0° |
| H62A | C62 | C63 | H63B | 63.6° | 59.9° |
| H62B | C62 | C63 | H63A | 58.6° | 59.9° |
| H62B | C62 | C63 | H63B | 177.5° | 180.0° |
| H63A | C63 | C64 | H64B | 160.7° | 180.0° |
| H63A | C63 | C64 | H64A | 42.2° | 59.9° |
| H63B | C63 | C64 | H64B | 80.4° | 60.0° |
| H63B | C63 | C64 | H64A | 161.1° | 180.0° |
| H64B | C64 | C65 | H65B | 176.6° | 180.0° |
| H64B | C64 | C65 | H65A | 64.2° | 60.1° |
| H64A | C64 | C65 | H65B | 58.1° | 60.0° |
| H64A | C64 | C65 | H65A | 177.2° | 180.0° |
| H65B | C65 | C66 | H66A | 169.7° | 180.0° |
| H65B | C65 | C66 | H66B | 51.3° | 60.0° |
| H65A | C65 | C66 | H66A | 71.2° | 60.0° |
| H65A | C65 | C66 | H66B | 170.4° | 180.0° |
| H66A | C66 | C67 | H67A | 176.1° | 180.0° |
| H66A | C66 | C67 | H67B | 64.7° | 60.0° |
| H66B | C66 | C67 | H67A | 57.8° | 60.0° |
| H66B | C66 | C67 | H67B | 176.9° | 180.0° |
| H67A | C67 | C68 | H68A | 156.4° | 180.0° |
| H67A | C67 | C68 | H68B | 38.4° | 60.1° |
| H67B | C67 | C68 | H68A | 84.4° | 60.0° |
| H67B | C67 | C68 | H68B | 157.5° | 180.0° |
| H68A | C68 | C69 | H69 | 150.8° | 175.1° |
| H68B | C68 | C69 | H69 | 91.1° | 65.0° |
| H69 | C69 | C70 | H70B | 113.5° | 66.0° |
| H69 | C69 | C70 | H70A | 129.2° | 174.0° |
| H69 | C69 | C75 | H75C | 62.1° | 65.2° |
| H69 | C69 | C75 | H75B | 57.9° | 54.8° |
| H69 | C69 | C75 | H75A | 177.9° | 174.8° |
| H70B | C70 | C71 | H71 | 40.4° | 174.4° |
| H70A | C70 | C71 | H71 | 157.7° | 65.5° |
| H71 | C71 | C72 | H72B | 51.1° | 175.0° |
| H71 | C71 | C72 | H72A | 66.5° | 65.1° |
| H71 | C71 | C74 | H74A | 63.4° | 55.2° |
| H71 | C71 | C74 | H74C | 176.6° | 175.2° |
| H71 | C71 | C74 | H74B | 56.6° | 64.8° |
| H72B | C72 | C73 | H73C | 58.8° | 60.0° |
| H72B | C72 | C73 | H73A | 61.1° | 180.0° |
| H72B | C72 | C73 | H73B | 178.8° | 59.9° |
| H72A | C72 | C73 | H73C | 58.9° | 60.0° |
| H72A | C72 | C73 | H73A | 178.8° | 59.9° |
| H72A | C72 | C73 | H73B | 61.2° | 180.0° |
| H73C | C73 | H73A | H73B | 120.0° | 120.0° |
| H74A | C74 | H74C | H74B | 120.0° | 119.9° |
| H75C | C75 | H75B | H75A | 120.0° | 120.1° |
