PRD_000668
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C7 | sing | 1.51Å | 1.55Å | |
| C11 | O12 | doub | 1.21Å | 1.24Å | |
| C7 | C1 | sing | 1.51Å | 1.61Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N13 | HN13 | sing | 0.97Å | 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 | |
| OP3 | P33 | doub | 1.48Å | 1.50Å | |
| N48 | C50 | sing | 1.47Å | 1.47Å | |
| N48 | HN48 | sing | 0.97Å | 1.00Å | |
| C50 | C67 | sing | 1.51Å | 1.53Å | |
| C50 | C52 | sing | 1.53Å | 1.53Å | |
| C50 | H50 | sing | 1.09Å | 1.10Å | |
| C67 | O68 | doub | 1.21Å | 1.23Å | |
| C52 | C53 | sing | 1.53Å | 1.55Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C52 | H52A | sing | 1.09Å | 1.10Å | |
| C53 | C54 | sing | 1.53Å | 1.54Å | |
| C53 | H53 | sing | 1.09Å | 1.10Å | |
| C53 | H53A | sing | 1.09Å | 1.10Å | |
| C54 | C55 | sing | 1.53Å | 1.55Å | |
| C54 | H54 | sing | 1.09Å | 1.10Å | |
| C54 | H54A | sing | 1.09Å | 1.10Å | |
| C55 | N56 | sing | 1.47Å | 1.47Å | |
| C55 | H55 | sing | 1.09Å | 1.10Å | |
| C55 | H33 | sing | 1.09Å | 1.10Å | |
| N56 | HN56 | sing | 1.01Å | 1.00Å | |
| N56 | H35 | sing | 1.01Å | 1.00Å | |
| N70 | C72 | sing | 1.46Å | 1.50Å | |
| N70 | HN70 | sing | 0.97Å | 1.00Å | |
| C72 | C79 | sing | 1.51Å | 1.53Å | |
| C72 | C74 | sing | 1.53Å | 1.55Å | |
| C72 | H72 | sing | 1.09Å | 1.10Å | |
| C79 | O81 | doub | 1.21Å | 1.23Å | |
| C79 | O80 | sing | 1.34Å | 1.25Å | |
| O80 | HO80 | sing | 0.97Å | 0.95Å | |
| C74 | O75 | sing | 1.43Å | 1.46Å | |
| C74 | H74 | sing | 1.09Å | 1.10Å | |
| C74 | H74A | sing | 1.09Å | 1.10Å | |
| O75 | HO75 | sing | 0.97Å | 0.95Å | |
| C11 | N13 | sing | 1.35Å | 1.38Å | |
| C45 | N48 | sing | 1.35Å | 1.34Å | |
| C67 | N70 | sing | 1.35Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C11 | O12 | 121.0° | 120.0° |
| C11 | C7 | C1 | 128.2° | 109.5° |
| C11 | C7 | H7 | 103.7° | 109.5° |
| C11 | C7 | H7A | 103.6° | 109.5° |
| C7 | C11 | N13 | 118.7° | 120.0° |
| O12 | C11 | N13 | 120.3° | 120.0° |
| C1 | C7 | H7 | 103.6° | 109.5° |
| C1 | C7 | H7A | 103.7° | 109.4° |
| C7 | C1 | C2 | 119.0° | 120.0° |
| C7 | C1 | C6 | 127.5° | 120.0° |
| H7 | C7 | H7A | 114.6° | 109.5° |
| C2 | C1 | C6 | 113.5° | 120.0° |
| C1 | C2 | C3 | 125.1° | 120.0° |
| C1 | C2 | H2 | 117.4° | 120.0° |
| C1 | C6 | C5 | 123.7° | 120.0° |
| C1 | C6 | H6 | 118.1° | 120.0° |
| C3 | C2 | H2 | 117.4° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 116.7° | 120.0° |
| C3 | C4 | H4 | 121.7° | 120.0° |
| C5 | C4 | H4 | 121.6° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6 | 118.1° | 120.0° |
| HN13 | N13 | C15 | 118.2° | 120.0° |
| HN13 | N13 | C11 | 118.3° | 120.0° |
| N13 | C15 | C16 | 109.7° | 109.5° |
| N13 | C15 | H15 | 110.9° | 109.5° |
| N13 | C15 | P33 | 108.2° | 109.5° |
| C15 | N13 | C11 | 123.5° | 120.0° |
| 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° | 109.5° |
| 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° | 109.4° |
| C22 | C17 | C18 | 119.2° | 120.0° |
| C17 | C22 | C21 | 120.4° | 120.0° |
| C17 | C22 | H22 | 119.8° | 120.0° |
| 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° | 120.1° |
| C20 | C21 | C22 | 119.8° | 120.0° |
| H21 | C21 | C22 | 120.1° | 119.9° |
| C21 | C22 | H22 | 119.8° | 120.0° |
| 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° | 114.0° |
| O36 | P33 | C37 | 111.1° | 109.5° |
| O36 | P33 | OP3 | 108.9° | 109.4° |
| P33 | C37 | H37 | 109.0° | 109.5° |
| P33 | C37 | H37A | 109.0° | 109.5° |
| P33 | C37 | C39 | 111.0° | 109.4° |
| 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° | 109.4° |
| C37 | C39 | H39 | 108.0° | 109.5° |
| C37 | C39 | C40 | 105.9° | 109.4° |
| C45 | C39 | H39 | 107.6° | 109.5° |
| C45 | C39 | C40 | 106.3° | 109.5° |
| C39 | C45 | O46 | 123.3° | 120.1° |
| C39 | C45 | N48 | 112.4° | 120.0° |
| 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° | 109.5° |
| H40 | C40 | H40A | 109.5° | 109.4° |
| H40 | C40 | H40B | 109.4° | 109.4° |
| H40A | C40 | H40B | 109.4° | 109.6° |
| O46 | C45 | N48 | 124.3° | 120.0° |
| C50 | N48 | HN48 | 113.2° | 120.0° |
| N48 | C50 | C67 | 110.4° | 109.5° |
| N48 | C50 | C52 | 124.7° | 109.4° |
| N48 | C50 | H50 | 123.0° | 109.4° |
| C50 | N48 | C45 | 133.5° | 120.0° |
| HN48 | N48 | C45 | 113.2° | 120.0° |
| C67 | C50 | C52 | 124.8° | 109.5° |
| C67 | C50 | H50 | 122.1° | 109.5° |
| C50 | C67 | O68 | 125.7° | 120.0° |
| C50 | C67 | N70 | 110.6° | 120.0° |
| C52 | C50 | H50 | 22.3° | 109.5° |
| C50 | C52 | C53 | 95.2° | 109.5° |
| C50 | C52 | H52 | 114.5° | 109.5° |
| C50 | C52 | H52A | 114.5° | 109.4° |
| O68 | C67 | N70 | 123.7° | 120.0° |
| C53 | C52 | H52 | 114.5° | 109.5° |
| C53 | C52 | H52A | 114.5° | 109.4° |
| C52 | C53 | C54 | 118.6° | 109.5° |
| C52 | C53 | H53 | 106.5° | 109.5° |
| C52 | C53 | H53A | 106.6° | 109.4° |
| H52 | C52 | H52A | 104.0° | 109.5° |
| C54 | C53 | H53 | 106.6° | 109.5° |
| C54 | C53 | H53A | 106.5° | 109.5° |
| C53 | C54 | C55 | 111.0° | 109.5° |
| C53 | C54 | H54 | 109.0° | 109.5° |
| C53 | C54 | H54A | 108.9° | 109.5° |
| H53 | C53 | H53A | 112.2° | 109.5° |
| C55 | C54 | H54 | 109.0° | 109.5° |
| C55 | C54 | H54A | 109.0° | 109.5° |
| C54 | C55 | N56 | 115.0° | 109.5° |
| C54 | C55 | H55 | 107.7° | 109.4° |
| C54 | C55 | H33 | 107.6° | 109.5° |
| H54 | C54 | H54A | 110.0° | 109.4° |
| N56 | C55 | H55 | 107.7° | 109.5° |
| N56 | C55 | H33 | 107.7° | 109.5° |
| C55 | N56 | HN56 | 109.5° | 111.0° |
| C55 | N56 | H35 | 109.5° | 110.9° |
| H55 | C55 | H33 | 111.3° | 109.4° |
| HN56 | N56 | H35 | 109.4° | 111.1° |
| C72 | N70 | HN70 | 116.1° | 120.0° |
| N70 | C72 | C79 | 114.3° | 109.5° |
| N70 | C72 | C74 | 106.3° | 109.5° |
| N70 | C72 | H72 | 111.7° | 109.5° |
| C72 | N70 | C67 | 127.9° | 120.0° |
| HN70 | N70 | C67 | 116.1° | 120.0° |
| C79 | C72 | C74 | 117.5° | 109.5° |
| C79 | C72 | H72 | 98.7° | 109.4° |
| C72 | C79 | O81 | 112.6° | 120.0° |
| C72 | C79 | O80 | 126.0° | 120.0° |
| C74 | C72 | H72 | 108.0° | 109.4° |
| C72 | C74 | O75 | 108.5° | 109.5° |
| C72 | C74 | H74 | 109.8° | 109.5° |
| C72 | C74 | H74A | 109.8° | 109.5° |
| O81 | C79 | O80 | 121.3° | 120.0° |
| C79 | O80 | HO80 | 109.5° | 117.0° |
| O75 | C74 | H74 | 109.8° | 109.5° |
| O75 | C74 | H74A | 109.8° | 109.5° |
| C74 | O75 | HO75 | 109.5° | 114.0° |
| H74 | C74 | H74A | 109.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C11 | O12 | N13 | 180.0° | 179.6° |
| C11 | C7 | C1 | H7 | 120.0° | 120.0° |
| C11 | C7 | C1 | H7A | 120.0° | 120.0° |
| C11 | C7 | H7 | H7A | 112.2° | 120.1° |
| C11 | C7 | C1 | C2 | 87.4° | 90.0° |
| C11 | C7 | C1 | C6 | 92.6° | 90.3° |
| C7 | C11 | N13 | HN13 | 0.1° | 0.0° |
| C7 | C11 | N13 | C15 | 179.9° | 180.0° |
| O12 | C11 | C7 | C1 | 34.6° | 0.0° |
| O12 | C11 | C7 | H7 | 154.5° | 120.0° |
| O12 | C11 | C7 | H7A | 85.4° | 119.9° |
| O12 | C11 | N13 | HN13 | 180.0° | 179.7° |
| O12 | C11 | N13 | C15 | 0.1° | 0.3° |
| C1 | C7 | H7 | H7A | 112.2° | 119.9° |
| C7 | C1 | C2 | C6 | 180.0° | 179.7° |
| C7 | C1 | C2 | C3 | 180.0° | 180.0° |
| C7 | C1 | C2 | H2 | 0.1° | 0.0° |
| C7 | C1 | C6 | C5 | 180.0° | 179.8° |
| C7 | C1 | C6 | H6 | 0.0° | 0.0° |
| C1 | C7 | C11 | N13 | 145.4° | 179.7° |
| H7 | C7 | C1 | C2 | 32.5° | 30.0° |
| H7 | C7 | C1 | C6 | 147.4° | 149.7° |
| H7 | C7 | C11 | N13 | 25.4° | 60.3° |
| H7A | C7 | C1 | C2 | 152.6° | 150.0° |
| H7A | C7 | C1 | C6 | 27.4° | 29.7° |
| H7A | C7 | C11 | N13 | 94.6° | 59.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H6 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.0° | 0.2° |
| C6 | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| H4 | C4 | C5 | C6 | 180.0° | 179.8° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| HN13 | N13 | C15 | C11 | 180.0° | 180.0° |
| HN13 | N13 | C15 | C16 | 47.3° | 45.0° |
| HN13 | N13 | C15 | H15 | 165.9° | 165.0° |
| HN13 | N13 | C15 | P33 | 74.6° | 75.0° |
| 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° | 65.2° |
| N13 | C15 | C16 | H16 | 58.8° | 54.8° |
| N13 | C15 | C16 | H16A | 178.8° | 174.8° |
| N13 | C15 | P33 | O36 | 58.1° | 55.9° |
| N13 | C15 | P33 | C37 | 179.8° | 175.9° |
| N13 | C15 | P33 | OP3 | 60.2° | 64.0° |
| 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° | 95.6° |
| C15 | C16 | C17 | C18 | 130.9° | 84.1° |
| C16 | C15 | P33 | O36 | 62.7° | 64.1° |
| C16 | C15 | P33 | C37 | 59.1° | 55.9° |
| C16 | C15 | P33 | OP3 | 179.0° | 175.9° |
| C16 | C15 | N13 | C11 | 132.8° | 135.0° |
| H15 | C15 | C16 | C17 | 59.4° | 54.8° |
| H15 | C15 | C16 | H16 | 179.5° | 174.8° |
| H15 | C15 | C16 | H16A | 60.6° | 65.3° |
| H15 | C15 | P33 | O36 | 178.7° | 175.9° |
| H15 | C15 | P33 | C37 | 59.5° | 64.1° |
| H15 | C15 | P33 | OP3 | 60.5° | 55.9° |
| H15 | C15 | N13 | C11 | 14.2° | 15.0° |
| 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° | 174.8° |
| H16 | C16 | C17 | C22 | 169.5° | 24.5° |
| H16 | C16 | C17 | C18 | 10.8° | 155.8° |
| H16 | C16 | C15 | P33 | 61.1° | 65.2° |
| H16A | C16 | C17 | C22 | 70.6° | 144.4° |
| H16A | C16 | C17 | C18 | 109.1° | 35.9° |
| H16A | C16 | C15 | P33 | 58.9° | 54.8° |
| C22 | C17 | C18 | C19 | 0.1° | 0.3° |
| C22 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C22 | C21 | C20 | 0.0° | 0.5° |
| C17 | C22 | C21 | H21 | 180.0° | 179.7° |
| 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° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| H18 | C18 | C19 | C20 | 180.0° | 179.9° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| C19 | C20 | H20 | C21 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| 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° | 0.0° |
| H20 | C20 | C21 | C22 | 180.0° | 179.8° |
| C20 | C21 | H21 | C22 | 180.0° | 179.8° |
| 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° | 57.5° |
| C15 | P33 | C37 | H37A | 19.6° | 62.5° |
| C15 | P33 | C37 | C39 | 139.6° | 177.5° |
| P33 | C15 | N13 | C11 | 105.3° | 105.0° |
| O36 | P33 | C37 | OP3 | 120.3° | 120.0° |
| O36 | P33 | C37 | H37 | 139.4° | 177.5° |
| O36 | P33 | C37 | H37A | 100.6° | 57.5° |
| O36 | P33 | C37 | C39 | 19.4° | 62.5° |
| 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° | 62.5° |
| 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° | 177.5° |
| C37 | C39 | C45 | H39 | 119.7° | 120.0° |
| C37 | C39 | C45 | C40 | 116.2° | 119.9° |
| C37 | C39 | H39 | C40 | 118.2° | 120.0° |
| C37 | C39 | C40 | H40 | 180.0° | 180.0° |
| C37 | C39 | C40 | H40A | 60.0° | 60.1° |
| C37 | C39 | C40 | H40B | 60.0° | 60.0° |
| C37 | C39 | C45 | O46 | 2.3° | 0.0° |
| C39 | C37 | P33 | OP3 | 101.0° | 57.5° |
| C37 | C39 | C45 | N48 | 176.7° | 180.0° |
| C45 | C39 | H39 | C40 | 118.5° | 120.1° |
| C45 | C39 | C40 | H40 | 58.5° | 60.1° |
| C45 | C39 | C40 | H40A | 178.5° | 180.0° |
| C45 | C39 | C40 | H40B | 61.5° | 59.9° |
| C39 | C45 | O46 | N48 | 178.9° | 180.0° |
| C39 | C45 | N48 | C50 | 178.3° | 180.0° |
| C39 | C45 | N48 | HN48 | 1.7° | 0.0° |
| H39 | C39 | C40 | H40 | 60.7° | 60.0° |
| H39 | C39 | C40 | H40A | 59.4° | 59.9° |
| H39 | C39 | C40 | H40B | 179.3° | 179.9° |
| H39 | C39 | C45 | O46 | 117.4° | 120.0° |
| H39 | C39 | C45 | N48 | 63.6° | 60.0° |
| C39 | C40 | H40 | H40A | 120.0° | 120.0° |
| C39 | C40 | H40 | H40B | 120.0° | 120.0° |
| C39 | C40 | H40A | H40B | 120.0° | 120.1° |
| C40 | C39 | C45 | O46 | 118.5° | 119.9° |
| C40 | C39 | C45 | N48 | 60.5° | 60.1° |
| H40 | C40 | H40A | H40B | 120.0° | 120.0° |
| O46 | C45 | N48 | C50 | 0.7° | 0.0° |
| O46 | C45 | N48 | HN48 | 179.3° | 180.0° |
| C50 | N48 | HN48 | C45 | 180.0° | 180.0° |
| N48 | C50 | C67 | C52 | 176.5° | 120.0° |
| N48 | C50 | C67 | H50 | 156.9° | 120.0° |
| N48 | C50 | C52 | H50 | 93.5° | 120.0° |
| N48 | C50 | C67 | O68 | 10.6° | 0.0° |
| N48 | C50 | C52 | C53 | 102.7° | 65.0° |
| N48 | C50 | C52 | H52 | 137.3° | 55.0° |
| N48 | C50 | C52 | H52A | 17.3° | 175.0° |
| N48 | C50 | C67 | N70 | 170.3° | 180.0° |
| HN48 | N48 | C50 | C67 | 99.9° | 95.0° |
| HN48 | N48 | C50 | C52 | 76.6° | 25.0° |
| HN48 | N48 | C50 | H50 | 103.5° | 145.0° |
| C67 | C50 | C52 | H50 | 90.5° | 120.0° |
| C50 | C67 | O68 | N70 | 179.0° | 180.0° |
| C67 | C50 | C52 | C53 | 73.3° | 175.0° |
| C67 | C50 | C52 | H52 | 46.7° | 65.0° |
| C67 | C50 | C52 | H52A | 166.8° | 55.0° |
| C50 | C67 | N70 | C72 | 178.7° | 180.0° |
| C50 | C67 | N70 | HN70 | 1.2° | 0.0° |
| C67 | C50 | N48 | C45 | 80.1° | 85.0° |
| C52 | C50 | C67 | O68 | 165.9° | 120.0° |
| C50 | C52 | C53 | H52 | 120.0° | 120.0° |
| C50 | C52 | C53 | H52A | 120.0° | 120.0° |
| C50 | C52 | H52 | H52A | 125.7° | 120.0° |
| C50 | C52 | C53 | C54 | 122.8° | 180.0° |
| C50 | C52 | C53 | H53 | 2.7° | 60.0° |
| C50 | C52 | C53 | H53A | 117.2° | 60.0° |
| C52 | C50 | N48 | C45 | 103.4° | 155.0° |
| C52 | C50 | C67 | N70 | 13.2° | 60.0° |
| H50 | C50 | C67 | O68 | 167.5° | 120.0° |
| H50 | C50 | C52 | C53 | 163.8° | 54.9° |
| H50 | C50 | C52 | H52 | 43.8° | 175.0° |
| H50 | C50 | C52 | H52A | 76.2° | 65.0° |
| H50 | C50 | N48 | C45 | 76.5° | 35.0° |
| H50 | C50 | C67 | N70 | 13.4° | 60.0° |
| O68 | C67 | N70 | C72 | 0.4° | 0.0° |
| O68 | C67 | N70 | HN70 | 179.7° | 180.0° |
| C53 | C52 | H52 | H52A | 125.7° | 120.0° |
| C52 | C53 | C54 | H53 | 120.0° | 120.0° |
| C52 | C53 | C54 | H53A | 120.0° | 120.0° |
| C52 | C53 | H53 | H53A | 116.3° | 120.0° |
| C52 | C53 | C54 | C55 | 180.0° | 180.0° |
| C52 | C53 | C54 | H54 | 60.0° | 60.0° |
| C52 | C53 | C54 | H54A | 60.0° | 60.0° |
| H52 | C52 | C53 | C54 | 117.2° | 60.0° |
| H52 | C52 | C53 | H53 | 122.7° | NaN° |
| H52 | C52 | C53 | H53A | 2.8° | 60.0° |
| H52A | C52 | C53 | C54 | 2.8° | 60.0° |
| H52A | C52 | C53 | H53 | 117.2° | 60.0° |
| H52A | C52 | C53 | H53A | 122.8° | 180.0° |
| C54 | C53 | H53 | H53A | 116.3° | 120.0° |
| C53 | C54 | C55 | H54 | 120.0° | 120.0° |
| C53 | C54 | C55 | H54A | 120.0° | 120.0° |
| C53 | C54 | H54 | H54A | 119.4° | 120.0° |
| C53 | C54 | C55 | N56 | 179.4° | 180.0° |
| C53 | C54 | C55 | H55 | 59.4° | 60.0° |
| C53 | C54 | C55 | H33 | 60.6° | 59.9° |
| H53 | C53 | C54 | C55 | 60.0° | 60.0° |
| H53 | C53 | C54 | H54 | 180.0° | 180.0° |
| H53 | C53 | C54 | H54A | 60.0° | 60.0° |
| H53A | C53 | C54 | C55 | 60.0° | 60.0° |
| H53A | C53 | C54 | H54 | 60.0° | 60.0° |
| H53A | C53 | C54 | H54A | 180.0° | 179.9° |
| C55 | C54 | H54 | H54A | 119.4° | 120.0° |
| C54 | C55 | N56 | H55 | 120.0° | 120.0° |
| C54 | C55 | N56 | H33 | 120.0° | 120.0° |
| C54 | C55 | H55 | H33 | 117.7° | 119.9° |
| C54 | C55 | N56 | HN56 | 180.0° | 180.0° |
| C54 | C55 | N56 | H35 | 60.0° | 56.1° |
| H54 | C54 | C55 | N56 | 60.6° | 60.0° |
| H54 | C54 | C55 | H55 | 179.4° | 180.0° |
| H54 | C54 | C55 | H33 | 59.4° | 60.1° |
| H54A | C54 | C55 | N56 | 59.4° | 59.9° |
| H54A | C54 | C55 | H55 | 60.6° | 60.1° |
| H54A | C54 | C55 | H33 | 179.4° | 180.0° |
| N56 | C55 | H55 | H33 | 117.7° | 120.0° |
| C55 | N56 | HN56 | H35 | 120.0° | 123.9° |
| H55 | C55 | N56 | HN56 | 60.0° | 60.0° |
| H55 | C55 | N56 | H35 | 180.0° | 176.0° |
| H33 | C55 | N56 | HN56 | 60.0° | 60.0° |
| H33 | C55 | N56 | H35 | 59.9° | 64.0° |
| C72 | N70 | HN70 | C67 | 180.0° | 180.0° |
| N70 | C72 | C79 | C74 | 125.7° | 120.0° |
| N70 | C72 | C79 | H72 | 118.7° | 120.0° |
| N70 | C72 | C74 | H72 | 120.0° | 120.0° |
| N70 | C72 | C79 | O81 | 55.0° | 0.0° |
| N70 | C72 | C79 | O80 | 125.2° | 180.0° |
| N70 | C72 | C74 | O75 | 50.8° | 65.0° |
| N70 | C72 | C74 | H74 | 170.8° | 55.0° |
| N70 | C72 | C74 | H74A | 69.2° | 175.0° |
| HN70 | N70 | C72 | C79 | 110.3° | 25.0° |
| HN70 | N70 | C72 | C74 | 21.1° | 95.0° |
| HN70 | N70 | C72 | H72 | 138.7° | 145.0° |
| C79 | C72 | C74 | H72 | 110.5° | 119.9° |
| C72 | C79 | O81 | O80 | 179.8° | 180.0° |
| C72 | C79 | O80 | HO80 | 179.8° | 180.0° |
| C79 | C72 | C74 | O75 | 179.7° | 55.1° |
| C79 | C72 | C74 | H74 | 59.6° | 175.0° |
| C79 | C72 | C74 | H74A | 60.3° | 65.0° |
| C79 | C72 | N70 | C67 | 69.8° | 155.0° |
| C74 | C72 | C79 | O81 | 179.3° | 120.0° |
| C74 | C72 | C79 | O80 | 0.5° | 60.0° |
| C72 | C74 | O75 | H74 | 120.0° | 120.0° |
| C72 | C74 | O75 | H74A | 120.0° | 120.0° |
| C72 | C74 | H74 | H74A | 120.4° | 120.0° |
| C72 | C74 | O75 | HO75 | 180.0° | 180.0° |
| C74 | C72 | N70 | C67 | 158.9° | 85.0° |
| H72 | C72 | C79 | O81 | 63.7° | 120.0° |
| H72 | C72 | C79 | O80 | 116.1° | 60.0° |
| H72 | C72 | C74 | O75 | 69.2° | 175.0° |
| H72 | C72 | C74 | H74 | 50.8° | 65.0° |
| H72 | C72 | C74 | H74A | 170.8° | 55.0° |
| H72 | C72 | N70 | C67 | 41.3° | 35.0° |
| O81 | C79 | O80 | HO80 | 0.0° | 0.0° |
| O75 | C74 | H74 | H74A | 120.4° | 120.0° |
| H74 | C74 | O75 | HO75 | 60.0° | 60.0° |
| H74A | C74 | O75 | HO75 | 60.0° | 60.0° |
