00F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | HN13 | sing | 1.01Å | 1.00Å | |
| N13 | HN1A | sing | 1.01Å | 1.00Å | |
| C15 | N13 | sing | 1.47Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.44Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| P33 | C15 | sing | 1.82Å | 1.83Å | |
| P33 | O36 | sing | 1.61Å | 1.52Å | |
| O36 | HO36 | sing | 0.97Å | 0.95Å | |
| C37 | P33 | sing | 1.82Å | 1.80Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C39 | C37 | sing | 1.53Å | 1.52Å | |
| C39 | C45 | sing | 1.51Å | 1.52Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C40 | C39 | sing | 1.53Å | 1.54Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å | |
| C45 | O46 | doub | 1.21Å | 1.22Å | |
| C45 | OXT | sing | 1.34Å | 1.43Å | |
| OP3 | P33 | doub | 1.48Å | 1.50Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| HN13 | N13 | HN1A | 109.4° | 110.9° |
| HN13 | N13 | C15 | 109.5° | 111.0° |
| HN1A | N13 | C15 | 109.4° | 111.0° |
| N13 | C15 | C16 | 109.7° | 109.4° |
| N13 | C15 | H15 | 110.9° | 109.5° |
| N13 | C15 | P33 | 108.2° | 109.5° |
| C16 | C15 | H15 | 107.5° | 109.5° |
| C15 | C16 | C17 | 115.8° | 109.5° |
| C15 | C16 | H16 | 107.4° | 109.5° |
| C15 | C16 | H16A | 107.4° | 109.5° |
| C16 | C15 | P33 | 111.6° | 109.5° |
| H15 | C15 | P33 | 109.0° | 109.5° |
| C17 | C16 | H16 | 107.4° | 109.4° |
| C17 | C16 | H16A | 107.4° | 109.5° |
| C16 | C17 | C22 | 119.4° | 120.0° |
| C16 | C17 | C18 | 121.4° | 120.0° |
| H16 | C16 | H16A | 111.4° | 109.5° |
| C22 | C17 | C18 | 119.2° | 120.0° |
| C17 | C22 | C21 | 120.4° | 120.0° |
| C17 | C22 | H22 | 119.8° | 119.9° |
| C17 | C18 | C19 | 120.9° | 120.0° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C19 | C18 | H18 | 119.5° | 120.0° |
| C18 | C19 | C20 | 118.8° | 120.0° |
| C18 | C19 | H19 | 120.6° | 120.0° |
| C20 | C19 | H19 | 120.6° | 120.0° |
| C19 | C20 | H20 | 119.6° | 120.0° |
| C19 | C20 | C21 | 120.8° | 120.0° |
| H20 | C20 | C21 | 119.6° | 120.0° |
| C20 | C21 | H21 | 120.1° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.0° |
| H21 | C21 | C22 | 120.1° | 120.0° |
| C21 | C22 | H22 | 119.8° | 120.1° |
| C15 | P33 | O36 | 108.6° | 109.5° |
| C15 | P33 | C37 | 110.0° | 109.5° |
| C15 | P33 | OP3 | 108.7° | 109.5° |
| P33 | O36 | HO36 | 109.5° | 113.9° |
| O36 | P33 | C37 | 111.1° | 109.5° |
| O36 | P33 | OP3 | 108.9° | 109.5° |
| P33 | C37 | H37 | 109.0° | 109.5° |
| P33 | C37 | H37A | 109.0° | 109.5° |
| P33 | C37 | C39 | 111.0° | 109.5° |
| C37 | P33 | OP3 | 109.6° | 109.5° |
| H37 | C37 | H37A | 109.9° | 109.5° |
| H37 | C37 | C39 | 109.0° | 109.5° |
| H37A | C37 | C39 | 109.0° | 109.4° |
| C37 | C39 | C45 | 113.9° | 109.5° |
| C37 | C39 | H39 | 108.0° | 109.5° |
| C37 | C39 | C40 | 105.9° | 109.5° |
| C45 | C39 | H39 | 107.6° | 109.4° |
| C45 | C39 | C40 | 106.3° | 109.5° |
| C39 | C45 | O46 | 123.3° | 120.0° |
| C39 | C45 | OXT | 118.4° | 120.1° |
| H39 | C39 | C40 | 115.4° | 109.5° |
| C39 | C40 | H40 | 109.5° | 109.4° |
| C39 | C40 | H40A | 109.5° | 109.5° |
| C39 | C40 | H40B | 109.5° | 109.4° |
| H40 | C40 | H40A | 109.5° | 109.5° |
| H40 | C40 | H40B | 109.4° | 109.5° |
| H40A | C40 | H40B | 109.4° | 109.5° |
| O46 | C45 | OXT | 118.4° | 120.0° |
| C45 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| HN13 | N13 | HN1A | C15 | 120.0° | 124.0° |
| HN13 | N13 | C15 | C16 | 180.0° | 60.0° |
| HN13 | N13 | C15 | H15 | 61.4° | 180.0° |
| HN13 | N13 | C15 | P33 | 58.1° | 60.0° |
| HN1A | N13 | C15 | C16 | 60.0° | 63.9° |
| HN1A | N13 | C15 | H15 | 178.6° | 56.1° |
| HN1A | N13 | C15 | P33 | 61.9° | 176.1° |
| N13 | C15 | C16 | H15 | 120.7° | 120.0° |
| N13 | C15 | C16 | P33 | 119.9° | 120.0° |
| N13 | C15 | H15 | P33 | 119.0° | 120.0° |
| N13 | C15 | C16 | C17 | 61.2° | 180.0° |
| N13 | C15 | C16 | H16 | 58.8° | 60.0° |
| N13 | C15 | C16 | H16A | 178.8° | 60.0° |
| N13 | C15 | P33 | O36 | 58.1° | 180.0° |
| N13 | C15 | P33 | C37 | 179.8° | 60.0° |
| N13 | C15 | P33 | OP3 | 60.2° | 60.0° |
| C16 | C15 | H15 | P33 | 121.1° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 117.4° | 120.0° |
| C15 | C16 | C17 | C22 | 49.5° | 90.0° |
| C15 | C16 | C17 | C18 | 130.9° | 89.7° |
| C16 | C15 | P33 | O36 | 62.7° | 60.0° |
| C16 | C15 | P33 | C37 | 59.1° | 180.0° |
| C16 | C15 | P33 | OP3 | 179.0° | 60.0° |
| H15 | C15 | C16 | C17 | 59.4° | 60.0° |
| H15 | C15 | C16 | H16 | 179.5° | 60.0° |
| H15 | C15 | C16 | H16A | 60.6° | 180.0° |
| H15 | C15 | P33 | O36 | 178.7° | 60.0° |
| H15 | C15 | P33 | C37 | 59.5° | 60.0° |
| H15 | C15 | P33 | OP3 | 60.5° | 180.0° |
| C17 | C16 | H16 | H16A | 117.4° | 120.0° |
| C16 | C17 | C22 | C18 | 179.7° | 179.7° |
| C16 | C17 | C18 | C19 | 179.8° | 180.0° |
| C16 | C17 | C18 | H18 | 0.2° | 0.0° |
| C16 | C17 | C22 | C21 | 179.8° | 179.8° |
| C16 | C17 | C22 | H22 | 0.2° | 0.0° |
| C17 | C16 | C15 | P33 | 178.9° | 60.0° |
| H16 | C16 | C17 | C22 | 169.5° | 30.1° |
| H16 | C16 | C17 | C18 | 10.8° | 150.2° |
| H16 | C16 | C15 | P33 | 61.1° | 180.0° |
| H16A | C16 | C17 | C22 | 70.6° | 150.0° |
| H16A | C16 | C17 | C18 | 109.1° | 30.3° |
| H16A | C16 | C15 | P33 | 58.9° | 60.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.3° |
| C22 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C22 | C21 | C20 | 0.0° | 0.6° |
| C17 | C22 | C21 | H21 | 180.0° | 179.8° |
| C17 | C22 | C21 | H22 | 180.0° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C17 | C22 | C21 | 0.1° | 0.5° |
| C18 | C17 | C22 | H22 | 179.9° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| H18 | C18 | C19 | C20 | 180.0° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| C19 | C20 | H20 | C21 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.3° |
| H19 | C19 | C20 | H20 | 0.0° | 0.0° |
| H19 | C19 | C20 | C21 | 180.0° | 180.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| H20 | C20 | C21 | C22 | 180.0° | 179.8° |
| C20 | C21 | H21 | C22 | 180.0° | 179.7° |
| C20 | C21 | C22 | H22 | 180.0° | 179.7° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| C15 | P33 | O36 | C37 | 121.1° | 120.0° |
| C15 | P33 | O36 | OP3 | 118.2° | 120.0° |
| C15 | P33 | O36 | HO36 | 118.2° | 60.0° |
| C15 | P33 | C37 | OP3 | 119.4° | 120.0° |
| C15 | P33 | C37 | H37 | 100.4° | 55.0° |
| C15 | P33 | C37 | H37A | 19.6° | 65.0° |
| C15 | P33 | C37 | C39 | 139.6° | 175.0° |
| O36 | P33 | C37 | OP3 | 120.3° | 120.0° |
| O36 | P33 | C37 | H37 | 139.4° | 175.0° |
| O36 | P33 | C37 | H37A | 100.6° | 55.0° |
| O36 | P33 | C37 | C39 | 19.4° | 65.0° |
| HO36 | O36 | P33 | C37 | 120.8° | 60.0° |
| HO36 | O36 | P33 | OP3 | 0.0° | 180.0° |
| P33 | C37 | H37 | H37A | 119.4° | 120.0° |
| P33 | C37 | H37 | C39 | 121.2° | 120.0° |
| P33 | C37 | H37A | C39 | 121.2° | 120.0° |
| P33 | C37 | C39 | C45 | 94.4° | 165.0° |
| P33 | C37 | C39 | H39 | 25.0° | 45.0° |
| P33 | C37 | C39 | C40 | 149.1° | 75.0° |
| H37 | C37 | H37A | C39 | 119.4° | 120.0° |
| H37 | C37 | C39 | C45 | 145.6° | 75.0° |
| H37 | C37 | C39 | H39 | 95.0° | 165.0° |
| H37 | C37 | C39 | C40 | 29.1° | 45.0° |
| H37 | C37 | P33 | OP3 | 19.0° | 65.0° |
| H37A | C37 | C39 | C45 | 25.6° | 45.0° |
| H37A | C37 | C39 | H39 | 145.0° | 75.0° |
| H37A | C37 | C39 | C40 | 90.8° | 165.0° |
| H37A | C37 | P33 | OP3 | 139.0° | 175.0° |
| C37 | C39 | C45 | H39 | 119.7° | 120.0° |
| C37 | C39 | C45 | C40 | 116.2° | 120.0° |
| C37 | C39 | H39 | C40 | 118.2° | 120.0° |
| C37 | C39 | C40 | H40 | 180.0° | 60.0° |
| C37 | C39 | C40 | H40A | 60.0° | 60.0° |
| C37 | C39 | C40 | H40B | 60.0° | 180.0° |
| C37 | C39 | C45 | O46 | 2.3° | 0.0° |
| C37 | C39 | C45 | OXT | 177.7° | 180.0° |
| C39 | C37 | P33 | OP3 | 101.0° | 55.0° |
| C45 | C39 | H39 | C40 | 118.5° | 119.9° |
| C45 | C39 | C40 | H40 | 58.5° | 179.9° |
| C45 | C39 | C40 | H40A | 178.5° | 60.0° |
| C45 | C39 | C40 | H40B | 61.5° | 60.0° |
| C39 | C45 | O46 | OXT | 180.0° | 180.0° |
| C39 | C45 | OXT | HXT | 180.0° | 180.0° |
| H39 | C39 | C40 | H40 | 60.7° | 60.0° |
| H39 | C39 | C40 | H40A | 59.4° | 180.0° |
| H39 | C39 | C40 | H40B | 179.3° | 60.0° |
| H39 | C39 | C45 | O46 | 117.4° | 120.0° |
| H39 | C39 | C45 | OXT | 62.7° | 60.0° |
| C39 | C40 | H40 | H40A | 120.0° | 120.0° |
| C39 | C40 | H40 | H40B | 120.0° | 119.9° |
| C39 | C40 | H40A | H40B | 120.0° | 120.0° |
| C40 | C39 | C45 | O46 | 118.5° | 120.0° |
| C40 | C39 | C45 | OXT | 61.5° | 60.0° |
| H40 | C40 | H40A | H40B | 120.0° | 120.0° |
| O46 | C45 | OXT | HXT | 0.0° | 0.0° |
