04O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O11 | sing | 1.43Å | 1.45Å | |
| C11 | C21 | sing | 1.53Å | 1.55Å | |
| C11 | O51 | sing | 1.43Å | 1.47Å | |
| C16 | C26 | doub | 1.38Å | 1.45Å | Aromatic |
| C16 | C45 | sing | 1.51Å | 1.55Å | |
| C16 | C66 | sing | 1.38Å | 1.43Å | Aromatic |
| C21 | N21 | sing | 1.47Å | 1.46Å | |
| C21 | C31 | sing | 1.53Å | 1.53Å | |
| C26 | C36 | sing | 1.38Å | 1.43Å | Aromatic |
| C31 | O31 | sing | 1.43Å | 1.45Å | |
| C31 | C41 | sing | 1.53Å | 1.53Å | |
| C35 | C45 | sing | 1.53Å | 1.53Å | |
| C35 | CBJ | sing | 1.53Å | 1.53Å | |
| C36 | C46 | doub | 1.38Å | 1.42Å | Aromatic |
| C41 | O41 | sing | 1.43Å | 1.43Å | |
| C41 | C51 | sing | 1.53Å | 1.54Å | |
| O41 | CBJ | sing | 1.43Å | 1.45Å | |
| C46 | C56 | sing | 1.38Å | 1.44Å | Aromatic |
| C51 | O51 | sing | 1.43Å | 1.48Å | |
| C51 | C61 | sing | 1.53Å | 1.53Å | |
| C56 | C66 | doub | 1.38Å | 1.43Å | Aromatic |
| C61 | O61 | sing | 1.43Å | 1.46Å | |
| O61 | CBJ | sing | 1.43Å | 1.48Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| N21 | HN21 | sing | 1.01Å | 1.00Å | |
| N21 | HN2A | sing | 1.01Å | 1.00Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C56 | H56 | sing | 1.08Å | 1.08Å | |
| C61 | H61 | sing | 1.09Å | 1.10Å | |
| C61 | H61A | sing | 1.09Å | 1.10Å | |
| C66 | H66 | sing | 1.08Å | 1.08Å | |
| CBJ | HBJ | sing | 1.09Å | 1.10Å | |
| O11 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C11 | C21 | 110.7° | 109.4° |
| O11 | C11 | O51 | 108.9° | 109.3° |
| O11 | C11 | H11 | 109.6° | 109.4° |
| C11 | O11 | H2 | 109.5° | 114.0° |
| C21 | C11 | O51 | 109.9° | 110.0° |
| C11 | C21 | N21 | 110.4° | 109.4° |
| C11 | C21 | C31 | 110.1° | 109.7° |
| C21 | C11 | H11 | 108.3° | 109.4° |
| C11 | C21 | H21 | 108.2° | 109.4° |
| C11 | O51 | C51 | 111.8° | 113.3° |
| O51 | C11 | H11 | 109.4° | 109.3° |
| C26 | C16 | C45 | 120.8° | 120.0° |
| C26 | C16 | C66 | 119.5° | 120.0° |
| C16 | C26 | C36 | 120.5° | 120.0° |
| C16 | C26 | H26 | 119.8° | 120.0° |
| C45 | C16 | C66 | 119.7° | 120.0° |
| C16 | C45 | C35 | 110.5° | 109.5° |
| C16 | C45 | H45 | 109.2° | 109.5° |
| C16 | C45 | H45A | 109.2° | 109.4° |
| C16 | C66 | C56 | 119.5° | 120.0° |
| C16 | C66 | H66 | 120.2° | 120.0° |
| N21 | C21 | C31 | 110.2° | 109.4° |
| N21 | C21 | H21 | 109.4° | 109.5° |
| C21 | N21 | HN21 | 109.5° | 111.0° |
| C21 | N21 | HN2A | 109.4° | 111.0° |
| C21 | C31 | O31 | 110.8° | 109.6° |
| C21 | C31 | C41 | 109.5° | 108.5° |
| C31 | C21 | H21 | 108.5° | 109.4° |
| C21 | C31 | H31 | 108.4° | 109.7° |
| C26 | C36 | C46 | 119.7° | 120.0° |
| C36 | C26 | H26 | 119.7° | 120.0° |
| C26 | C36 | H36 | 120.2° | 120.0° |
| O31 | C31 | C41 | 110.1° | 109.7° |
| O31 | C31 | H31 | 109.6° | 109.6° |
| C31 | O31 | HO31 | 109.5° | 114.0° |
| C31 | C41 | O41 | 110.3° | 111.2° |
| C31 | C41 | C51 | 109.2° | 108.6° |
| C41 | C31 | H31 | 108.5° | 109.8° |
| C31 | C41 | H41 | 108.6° | 109.5° |
| C45 | C35 | CBJ | 113.9° | 109.5° |
| C45 | C35 | H35 | 108.4° | 109.4° |
| C45 | C35 | H35A | 108.3° | 109.4° |
| C35 | C45 | H45 | 109.2° | 109.5° |
| C35 | C45 | H45A | 109.2° | 109.4° |
| C35 | CBJ | O41 | 106.6° | 109.4° |
| C35 | CBJ | O61 | 110.5° | 109.4° |
| CBJ | C35 | H35 | 108.4° | 109.5° |
| CBJ | C35 | H35A | 108.3° | 109.5° |
| C35 | CBJ | HBJ | 109.4° | 109.4° |
| C36 | C46 | C56 | 120.0° | 120.0° |
| C46 | C36 | H36 | 120.1° | 120.0° |
| C36 | C46 | H46 | 120.0° | 120.0° |
| O41 | C41 | C51 | 110.5° | 108.6° |
| C41 | O41 | CBJ | 111.1° | 113.1° |
| O41 | C41 | H41 | 109.8° | 109.5° |
| C41 | C51 | O51 | 110.6° | 108.9° |
| C41 | C51 | C61 | 107.9° | 108.4° |
| C51 | C41 | H41 | 108.4° | 109.5° |
| C41 | C51 | H51 | 108.6° | 109.5° |
| O41 | CBJ | O61 | 109.8° | 110.1° |
| O41 | CBJ | HBJ | 110.5° | 109.4° |
| C46 | C56 | C66 | 120.8° | 119.9° |
| C56 | C46 | H46 | 120.0° | 119.9° |
| C46 | C56 | H56 | 119.6° | 120.0° |
| O51 | C51 | C61 | 111.6° | 111.2° |
| O51 | C51 | H51 | 109.4° | 109.4° |
| C51 | C61 | O61 | 107.6° | 108.3° |
| C61 | C51 | H51 | 108.7° | 109.4° |
| C51 | C61 | H61 | 110.0° | 109.8° |
| C51 | C61 | H61A | 109.9° | 109.7° |
| C66 | C56 | H56 | 119.6° | 120.0° |
| C56 | C66 | H66 | 120.3° | 119.9° |
| C61 | O61 | CBJ | 111.1° | 114.3° |
| O61 | C61 | H61 | 109.9° | 109.7° |
| O61 | C61 | H61A | 109.9° | 109.7° |
| O61 | CBJ | HBJ | 110.1° | 109.2° |
| HN21 | N21 | HN2A | 109.4° | 111.0° |
| H35 | C35 | H35A | 109.5° | 109.5° |
| H45 | C45 | H45A | 109.5° | 109.5° |
| H61 | C61 | H61A | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C11 | C21 | O51 | 120.3° | 120.1° |
| O11 | C11 | C21 | H11 | 120.2° | 119.8° |
| O11 | C11 | O51 | H11 | 119.8° | 119.7° |
| O11 | C11 | C21 | N21 | 59.1° | 56.2° |
| O11 | C11 | C21 | C31 | 62.8° | 63.9° |
| O11 | C11 | O51 | C51 | 62.4° | 59.7° |
| O11 | C11 | C21 | H21 | 178.8° | 176.1° |
| C21 | C11 | O51 | H11 | 118.8° | 120.1° |
| C11 | C21 | N21 | C31 | 121.8° | 120.2° |
| C11 | C21 | N21 | H21 | 119.0° | 119.9° |
| C11 | C21 | C31 | H21 | 118.2° | 120.0° |
| C11 | C21 | C31 | O31 | 179.0° | 176.0° |
| C11 | C21 | C31 | C41 | 57.3° | 56.3° |
| C21 | C11 | O51 | C51 | 59.0° | 60.5° |
| C11 | C21 | N21 | HN21 | 180.0° | 60.0° |
| C11 | C21 | N21 | HN2A | 60.0° | 176.0° |
| C11 | C21 | C31 | H31 | 60.8° | 63.5° |
| C21 | C11 | O11 | H2 | 180.0° | 180.0° |
| O51 | C11 | C21 | N21 | 179.4° | 176.3° |
| O51 | C11 | C21 | C31 | 57.6° | 56.2° |
| C11 | O51 | C51 | C41 | 59.9° | 62.5° |
| C11 | O51 | C51 | C61 | 180.0° | 178.0° |
| O51 | C11 | C21 | H21 | 60.8° | 63.8° |
| C11 | O51 | C51 | H51 | 59.6° | 57.1° |
| O51 | C11 | O11 | H2 | 59.1° | 59.5° |
| C26 | C16 | C45 | C66 | 179.7° | 179.7° |
| C16 | C26 | C36 | H26 | 180.0° | 180.0° |
| C26 | C16 | C45 | C35 | 39.9° | 90.0° |
| C16 | C26 | C36 | C46 | 0.1° | 0.0° |
| C26 | C16 | C66 | C56 | 0.1° | 0.7° |
| C16 | C26 | C36 | H36 | 179.9° | 179.9° |
| C26 | C16 | C45 | H45 | 80.2° | 150.0° |
| C26 | C16 | C45 | H45A | 160.0° | 30.0° |
| C26 | C16 | C66 | H66 | 179.9° | 180.0° |
| C45 | C16 | C26 | C36 | 179.7° | 180.0° |
| C16 | C45 | C35 | H45 | 120.2° | 120.1° |
| C16 | C45 | C35 | H45A | 120.2° | 119.9° |
| C16 | C45 | C35 | CBJ | 178.9° | 180.0° |
| C45 | C16 | C66 | C56 | 179.6° | 179.6° |
| C45 | C16 | C26 | H26 | 0.3° | 0.0° |
| C16 | C45 | C35 | H35 | 60.4° | 60.0° |
| C16 | C45 | C35 | H35A | 58.3° | 60.0° |
| C16 | C45 | H45 | H45A | 119.6° | 119.9° |
| C45 | C16 | C66 | H66 | 0.4° | 0.3° |
| C66 | C16 | C26 | C36 | 0.0° | 0.3° |
| C66 | C16 | C45 | C35 | 140.4° | 89.7° |
| C16 | C66 | C56 | C46 | 0.1° | 0.7° |
| C16 | C66 | C56 | H66 | 180.0° | 179.3° |
| C66 | C16 | C26 | H26 | 180.0° | 179.6° |
| C66 | C16 | C45 | H45 | 99.4° | 30.4° |
| C66 | C16 | C45 | H45A | 20.3° | 150.3° |
| C16 | C66 | C56 | H56 | 179.9° | 179.7° |
| N21 | C21 | C31 | H21 | 119.8° | 119.9° |
| N21 | C21 | C31 | O31 | 59.0° | 63.9° |
| N21 | C21 | C31 | C41 | 179.3° | 176.4° |
| N21 | C21 | C11 | H11 | 61.1° | 63.6° |
| C21 | N21 | HN21 | HN2A | 120.0° | 124.0° |
| N21 | C21 | C31 | H31 | 61.2° | 56.5° |
| C21 | C31 | O31 | C41 | 121.3° | 119.0° |
| C21 | C31 | O31 | H31 | 119.5° | 120.5° |
| C21 | C31 | C41 | H31 | 118.1° | 119.8° |
| C21 | C31 | C41 | O41 | 179.0° | 177.7° |
| C21 | C31 | C41 | C51 | 57.4° | 58.3° |
| C31 | C21 | C11 | H11 | 177.1° | 176.3° |
| C31 | C21 | N21 | HN21 | 58.2° | 179.9° |
| C31 | C21 | N21 | HN2A | 61.8° | 55.8° |
| C21 | C31 | O31 | HO31 | 180.0° | 60.0° |
| C21 | C31 | C41 | H41 | 60.6° | 61.2° |
| C26 | C36 | C46 | H36 | 180.0° | 179.9° |
| C26 | C36 | C46 | C56 | 0.1° | 0.1° |
| C26 | C36 | C46 | H46 | 179.9° | 179.9° |
| O31 | C31 | C41 | H31 | 119.9° | 120.5° |
| O31 | C31 | C41 | O41 | 59.0° | 62.6° |
| O31 | C31 | C41 | C51 | 179.4° | 178.0° |
| O31 | C31 | C21 | H21 | 60.7° | 56.0° |
| O31 | C31 | C41 | H41 | 61.4° | 58.5° |
| C31 | C41 | O41 | C51 | 120.8° | 119.4° |
| C31 | C41 | O41 | H41 | 119.6° | 121.0° |
| C31 | C41 | C51 | H41 | 118.1° | 119.5° |
| C31 | C41 | O41 | CBJ | 179.6° | 178.6° |
| C31 | C41 | C51 | O51 | 58.3° | 60.5° |
| C31 | C41 | C51 | C61 | 179.4° | 178.4° |
| C41 | C31 | C21 | H21 | 60.9° | 63.7° |
| C41 | C31 | O31 | HO31 | 58.7° | 179.0° |
| C31 | C41 | C51 | H51 | 61.7° | 59.1° |
| C45 | C35 | CBJ | H35 | 120.7° | 120.0° |
| C45 | C35 | CBJ | H35A | 120.6° | 119.9° |
| C45 | C35 | CBJ | O41 | 179.8° | 175.0° |
| C45 | C35 | CBJ | O61 | 60.6° | 64.3° |
| C45 | C35 | H35 | H35A | 118.0° | 119.9° |
| C35 | C45 | H45 | H45A | 119.5° | 120.0° |
| C45 | C35 | CBJ | HBJ | 60.7° | 55.3° |
| C35 | CBJ | O41 | C41 | 179.0° | 178.2° |
| C35 | CBJ | O41 | O61 | 119.7° | 120.2° |
| C35 | CBJ | O41 | HBJ | 118.7° | 119.7° |
| C35 | CBJ | O61 | C61 | 178.8° | 177.5° |
| C35 | CBJ | O61 | HBJ | 120.9° | 119.6° |
| CBJ | C35 | H35 | H35A | 118.0° | 120.0° |
| CBJ | C35 | C45 | H45 | 58.8° | 59.9° |
| CBJ | C35 | C45 | H45A | 60.9° | 60.1° |
| C36 | C46 | C56 | H46 | 180.0° | 180.0° |
| C36 | C46 | C56 | C66 | 0.0° | 0.4° |
| C46 | C36 | C26 | H26 | 179.9° | 179.9° |
| C36 | C46 | C56 | H56 | 180.0° | 180.0° |
| O41 | C41 | C51 | H41 | 120.4° | 119.5° |
| O41 | C41 | C51 | O51 | 179.8° | 178.5° |
| O41 | C41 | C51 | C61 | 58.0° | 57.3° |
| C41 | O41 | CBJ | O61 | 59.4° | 58.0° |
| O41 | C41 | C31 | H31 | 60.9° | 57.9° |
| O41 | C41 | C51 | H51 | 59.7° | 61.9° |
| C41 | O41 | CBJ | HBJ | 62.2° | 62.1° |
| C51 | C41 | O41 | CBJ | 58.8° | 59.2° |
| C41 | C51 | O51 | C61 | 120.1° | 119.4° |
| C41 | C51 | O51 | H51 | 119.6° | 119.7° |
| C41 | C51 | C61 | H51 | 117.6° | 119.3° |
| C41 | C51 | C61 | O61 | 58.2° | 55.8° |
| C51 | C41 | C31 | H31 | 60.7° | 61.5° |
| C41 | C51 | C61 | H61 | 61.5° | 63.9° |
| C41 | C51 | C61 | H61A | 178.0° | 175.5° |
| O41 | CBJ | O61 | C61 | 61.5° | 57.2° |
| O41 | CBJ | O61 | HBJ | 121.8° | 120.1° |
| O41 | CBJ | C35 | H35 | 59.5° | 55.0° |
| O41 | CBJ | C35 | H35A | 59.2° | 65.0° |
| CBJ | O41 | C41 | H41 | 60.7° | 60.3° |
| C46 | C56 | C66 | H56 | 180.0° | 179.6° |
| C56 | C46 | C36 | H36 | 179.9° | 180.0° |
| C46 | C56 | C66 | H66 | 179.9° | 179.9° |
| O51 | C51 | C61 | H51 | 120.8° | 121.0° |
| O51 | C51 | C61 | O61 | 179.9° | 175.5° |
| C51 | O51 | C11 | H11 | 177.8° | 179.4° |
| O51 | C51 | C41 | H41 | 59.8° | 59.0° |
| O51 | C51 | C61 | H61 | 60.2° | 55.8° |
| O51 | C51 | C61 | H61A | 60.4° | 64.8° |
| C51 | C61 | O61 | H61 | 119.7° | 119.8° |
| C51 | C61 | O61 | H61A | 119.7° | 119.7° |
| C51 | C61 | O61 | CBJ | 61.2° | 57.2° |
| C61 | C51 | C41 | H41 | 62.4° | 62.2° |
| C51 | C61 | H61 | H61A | 120.9° | 120.6° |
| C66 | C56 | C46 | H46 | 180.0° | 179.5° |
| O61 | C61 | C51 | H51 | 59.4° | 63.5° |
| O61 | C61 | H61 | H61A | 120.8° | 120.5° |
| C61 | O61 | CBJ | HBJ | 60.3° | 62.9° |
| O61 | CBJ | C35 | H35 | 178.8° | 175.7° |
| O61 | CBJ | C35 | H35A | 60.1° | 55.7° |
| CBJ | O61 | C61 | H61 | 58.5° | 62.6° |
| CBJ | O61 | C61 | H61A | 179.1° | 176.9° |
| H11 | C11 | C21 | H21 | 58.6° | 56.3° |
| H11 | C11 | O11 | H2 | 60.6° | 60.2° |
| H21 | C21 | N21 | HN21 | 61.0° | 60.0° |
| H21 | C21 | N21 | HN2A | 179.0° | 64.0° |
| H21 | C21 | C31 | H31 | 179.1° | 176.4° |
| H26 | C26 | C36 | H36 | 0.1° | 0.0° |
| H31 | C31 | O31 | HO31 | 60.5° | 60.4° |
| H31 | C31 | C41 | H41 | 178.7° | 178.9° |
| H35 | C35 | C45 | H45 | 179.5° | 180.0° |
| H35 | C35 | C45 | H45A | 59.8° | 60.0° |
| H35 | C35 | CBJ | HBJ | 59.9° | 64.7° |
| H35A | C35 | C45 | H45 | 61.9° | 60.0° |
| H35A | C35 | C45 | H45A | 178.5° | 180.0° |
| H35A | C35 | CBJ | HBJ | 178.6° | 175.2° |
| H36 | C36 | C46 | H46 | 0.1° | 0.0° |
| H41 | C41 | C51 | H51 | 179.9° | 178.6° |
| H46 | C46 | C56 | H56 | 0.1° | 0.0° |
| H51 | C51 | C61 | H61 | 179.1° | 176.8° |
| H51 | C51 | C61 | H61A | 60.4° | 56.2° |
| H56 | C56 | C66 | H66 | 0.1° | 0.4° |
