PRD_000944
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| CL7 | C6 | sing | 1.74Å | 1.74Å | |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C1 | sing | 1.51Å | 1.53Å | |
| C8 | N30 | sing | 1.46Å | 1.46Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| N30 | C10 | sing | 1.35Å | 1.33Å | |
| O11 | C10 | doub | 1.21Å | 1.23Å | |
| C10 | C12 | sing | 1.51Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | C22 | sing | 1.51Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C39 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | O21 | sing | 1.43Å | 1.43Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N19 | C28 | sing | 1.35Å | 1.33Å | |
| O29 | C28 | doub | 1.21Å | 1.23Å | |
| C28 | C9 | sing | 1.51Å | 1.52Å | |
| C38 | C33 | sing | 1.51Å | 1.54Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C38 | H38B | sing | 1.09Å | 1.10Å | |
| C32 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C37 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C32 | C36 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.51Å | 1.53Å | |
| C9 | C31 | sing | 1.53Å | 1.52Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C18 | N19 | sing | 1.46Å | 1.46Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C16 | C18 | sing | 1.51Å | 1.54Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C39 | H39B | sing | 1.09Å | 1.10Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| N14 | C16 | sing | 1.35Å | 1.32Å | |
| O17 | C16 | doub | 1.21Å | 1.23Å | |
| C12 | N14 | sing | 1.46Å | 1.47Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N30 | HN30 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.1° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | CL7 | 118.8° | 120.0° |
| C5 | C6 | C1 | 120.5° | 120.0° |
| CL7 | C6 | C1 | 120.7° | 120.0° |
| C6 | C1 | C8 | 124.5° | 120.0° |
| C6 | C1 | C2 | 119.0° | 120.0° |
| C1 | C8 | N30 | 111.7° | 109.5° |
| C1 | C8 | H8 | 108.7° | 109.5° |
| C1 | C8 | H8A | 108.8° | 109.4° |
| C8 | C1 | C2 | 116.5° | 120.1° |
| N30 | C8 | H8 | 108.7° | 109.5° |
| N30 | C8 | H8A | 108.7° | 109.5° |
| C8 | N30 | C10 | 121.3° | 120.0° |
| C8 | N30 | HN30 | 119.4° | 120.0° |
| H8 | C8 | H8A | 110.2° | 109.5° |
| N30 | C10 | O11 | 123.4° | 120.0° |
| N30 | C10 | C12 | 115.2° | 120.0° |
| C10 | N30 | HN30 | 119.4° | 120.0° |
| O11 | C10 | C12 | 121.4° | 120.0° |
| C10 | C12 | C13 | 109.5° | 109.4° |
| C10 | C12 | N14 | 108.8° | 109.5° |
| C10 | C12 | H12 | 110.2° | 109.5° |
| C12 | C13 | C15 | 110.9° | 109.4° |
| C12 | C13 | H13 | 109.0° | 109.5° |
| C12 | C13 | H13A | 109.0° | 109.5° |
| C13 | C12 | N14 | 110.6° | 109.5° |
| C13 | C12 | H12 | 108.5° | 109.5° |
| C15 | C13 | H13 | 109.0° | 109.5° |
| C15 | C13 | H13A | 109.0° | 109.5° |
| C13 | C15 | C22 | 112.4° | 109.5° |
| C13 | C15 | H15 | 108.5° | 109.5° |
| C13 | C15 | H15A | 108.5° | 109.5° |
| H13 | C13 | H13A | 110.0° | 109.5° |
| C22 | C15 | H15 | 108.5° | 109.4° |
| C22 | C15 | H15A | 108.5° | 109.5° |
| C15 | C22 | C23 | 120.4° | 120.0° |
| C15 | C22 | C24 | 119.1° | 120.0° |
| H15 | C15 | H15A | 110.4° | 109.5° |
| C39 | C20 | C18 | 112.4° | 109.5° |
| C39 | C20 | O21 | 110.2° | 109.5° |
| C39 | C20 | H20 | 106.6° | 109.4° |
| C20 | C39 | H39 | 109.5° | 109.4° |
| C20 | C39 | H39A | 109.5° | 109.5° |
| C20 | C39 | H39B | 109.4° | 109.4° |
| C18 | C20 | O21 | 108.3° | 109.5° |
| C18 | C20 | H20 | 108.6° | 109.5° |
| C20 | C18 | N19 | 106.0° | 109.4° |
| C20 | C18 | C16 | 111.9° | 109.4° |
| C20 | C18 | H18 | 111.1° | 109.4° |
| O21 | C20 | H20 | 110.8° | 109.4° |
| C20 | O21 | HO21 | 109.5° | 114.0° |
| C23 | C22 | C24 | 120.5° | 120.0° |
| C22 | C23 | C25 | 120.0° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C22 | C24 | C27 | 119.3° | 120.0° |
| C22 | C24 | H24 | 120.4° | 120.0° |
| C27 | C24 | H24 | 120.4° | 120.0° |
| C24 | C27 | C26 | 120.5° | 119.9° |
| C24 | C27 | H27 | 119.7° | 120.0° |
| C25 | C26 | C27 | 120.4° | 120.1° |
| C25 | C26 | H26 | 119.8° | 120.0° |
| C26 | C25 | C23 | 119.4° | 120.0° |
| C26 | C25 | H25 | 120.3° | 120.0° |
| C27 | C26 | H26 | 119.8° | 120.0° |
| C26 | C27 | H27 | 119.8° | 120.0° |
| N19 | C28 | O29 | 124.4° | 120.0° |
| N19 | C28 | C9 | 114.1° | 120.0° |
| C28 | N19 | C18 | 121.9° | 120.0° |
| C28 | N19 | HN19 | 119.1° | 120.0° |
| O29 | C28 | C9 | 121.5° | 120.0° |
| C28 | C9 | C31 | 110.4° | 109.4° |
| C28 | C9 | H9 | 109.2° | 109.4° |
| C28 | C9 | H9A | 109.2° | 109.5° |
| C33 | C38 | H38 | 109.5° | 109.5° |
| C33 | C38 | H38A | 109.5° | 109.4° |
| C33 | C38 | H38B | 109.4° | 109.5° |
| C38 | C33 | C32 | 120.9° | 120.0° |
| C38 | C33 | C34 | 119.4° | 120.0° |
| H38 | C38 | H38A | 109.5° | 109.5° |
| H38 | C38 | H38B | 109.4° | 109.4° |
| H38A | C38 | H38B | 109.5° | 109.5° |
| C32 | C33 | C34 | 119.7° | 120.0° |
| C33 | C32 | C36 | 119.5° | 120.0° |
| C33 | C32 | C31 | 123.2° | 120.0° |
| C33 | C34 | C35 | 120.2° | 120.0° |
| C33 | C34 | H34 | 119.9° | 120.0° |
| C35 | C34 | H34 | 119.9° | 120.0° |
| C34 | C35 | C37 | 120.5° | 120.0° |
| C34 | C35 | H35 | 119.8° | 120.0° |
| C37 | C35 | H35 | 119.7° | 120.0° |
| C35 | C37 | C36 | 119.4° | 120.0° |
| C35 | C37 | H37 | 120.3° | 120.0° |
| C36 | C37 | H37 | 120.3° | 120.0° |
| C37 | C36 | C32 | 120.6° | 120.0° |
| C37 | C36 | H36 | 119.7° | 120.0° |
| C32 | C36 | H36 | 119.7° | 120.0° |
| C36 | C32 | C31 | 117.3° | 120.0° |
| C32 | C31 | C9 | 112.1° | 109.5° |
| C32 | C31 | H31 | 108.6° | 109.4° |
| C32 | C31 | H31A | 108.6° | 109.5° |
| C9 | C31 | H31 | 108.6° | 109.5° |
| C9 | C31 | H31A | 108.6° | 109.5° |
| C31 | C9 | H9 | 109.2° | 109.5° |
| C31 | C9 | H9A | 109.2° | 109.5° |
| H31 | C31 | H31A | 110.4° | 109.5° |
| H9 | C9 | H9A | 109.8° | 109.5° |
| C18 | N19 | HN19 | 119.0° | 120.0° |
| N19 | C18 | C16 | 111.9° | 109.5° |
| N19 | C18 | H18 | 111.1° | 109.5° |
| C16 | C18 | H18 | 105.1° | 109.5° |
| C18 | C16 | N14 | 113.9° | 120.0° |
| C18 | C16 | O17 | 122.6° | 120.0° |
| H39 | C39 | H39A | 109.5° | 109.5° |
| H39 | C39 | H39B | 109.5° | 109.5° |
| H39A | C39 | H39B | 109.5° | 109.5° |
| N14 | C16 | O17 | 123.5° | 120.0° |
| C16 | N14 | C12 | 122.4° | 120.0° |
| C16 | N14 | HN14 | 118.8° | 120.0° |
| C12 | N14 | HN14 | 118.8° | 120.0° |
| N14 | C12 | H12 | 109.2° | 109.5° |
| C25 | C23 | H23 | 120.0° | 120.0° |
| C23 | C25 | H25 | 120.3° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL7 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| C5 | C4 | C3 | H3 | 179.4° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C4 | C3 | C2 | C1 | 0.8° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | H2 | 179.2° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 179.8° |
| H4 | C4 | C5 | H5 | 0.2° | 0.3° |
| H4 | C4 | C3 | C2 | 179.4° | 179.7° |
| H4 | C4 | C3 | H3 | 0.6° | 0.0° |
| C5 | C6 | CL7 | C1 | 179.7° | 180.0° |
| C5 | C6 | C1 | C8 | 179.2° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| H5 | C5 | C6 | CL7 | 0.3° | 0.0° |
| H5 | C5 | C6 | C1 | 180.0° | 179.9° |
| CL7 | C6 | C1 | C8 | 1.1° | 0.1° |
| CL7 | C6 | C1 | C2 | 179.8° | 180.0° |
| C6 | C1 | C8 | C2 | 179.1° | 179.9° |
| C6 | C1 | C8 | N30 | 83.2° | 80.0° |
| C6 | C1 | C8 | H8 | 156.8° | 40.0° |
| C6 | C1 | C8 | H8A | 36.8° | 160.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.1° |
| C6 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C8 | N30 | H8 | 120.0° | 120.0° |
| C1 | C8 | N30 | H8A | 120.0° | 120.0° |
| C1 | C8 | H8 | H8A | 119.1° | 119.9° |
| C1 | C8 | N30 | C10 | 101.4° | 180.0° |
| C1 | C8 | N30 | HN30 | 78.6° | 0.0° |
| C8 | C1 | C2 | C3 | 179.7° | 180.0° |
| C8 | C1 | C2 | H2 | 0.3° | 0.1° |
| N30 | C8 | H8 | H8A | 119.1° | 120.0° |
| C8 | N30 | C10 | HN30 | 180.0° | 179.9° |
| C8 | N30 | C10 | O11 | 1.6° | 0.0° |
| C8 | N30 | C10 | C12 | 179.2° | 180.0° |
| N30 | C8 | C1 | C2 | 97.7° | 99.9° |
| H8 | C8 | N30 | C10 | 18.6° | 60.0° |
| H8 | C8 | N30 | HN30 | 161.4° | 120.0° |
| H8 | C8 | C1 | C2 | 22.3° | 140.0° |
| H8A | C8 | N30 | C10 | 138.6° | 60.0° |
| H8A | C8 | N30 | HN30 | 41.4° | 119.9° |
| H8A | C8 | C1 | C2 | 142.3° | 20.1° |
| N30 | C10 | O11 | C12 | 179.1° | 180.0° |
| N30 | C10 | C12 | C13 | 97.8° | 60.0° |
| N30 | C10 | C12 | N14 | 141.2° | 180.0° |
| N30 | C10 | C12 | H12 | 21.5° | 60.0° |
| O11 | C10 | C12 | C13 | 83.0° | 120.0° |
| O11 | C10 | C12 | N14 | 38.0° | 0.0° |
| O11 | C10 | C12 | H12 | 157.7° | 120.0° |
| O11 | C10 | N30 | HN30 | 178.4° | 180.0° |
| C10 | C12 | C13 | N14 | 119.9° | 120.0° |
| C10 | C12 | C13 | H12 | 120.4° | 120.0° |
| C10 | C12 | C13 | C15 | 174.9° | 175.0° |
| C10 | C12 | C13 | H13 | 54.9° | 55.0° |
| C10 | C12 | C13 | H13A | 65.1° | 65.0° |
| C10 | C12 | N14 | C16 | 102.8° | 155.0° |
| C10 | C12 | N14 | H12 | 120.4° | 120.0° |
| C10 | C12 | N14 | HN14 | 77.2° | 25.0° |
| C12 | C10 | N30 | HN30 | 0.8° | 0.0° |
| C12 | C13 | C15 | H13 | 120.0° | 120.0° |
| C12 | C13 | C15 | H13A | 120.0° | 119.9° |
| C12 | C13 | H13 | H13A | 119.4° | 120.0° |
| C12 | C13 | C15 | C22 | 68.5° | 180.0° |
| C12 | C13 | C15 | H15 | 51.5° | 60.0° |
| C12 | C13 | C15 | H15A | 171.6° | 60.0° |
| C13 | C12 | N14 | C16 | 136.9° | 85.0° |
| C13 | C12 | N14 | H12 | 119.3° | 120.0° |
| C13 | C12 | N14 | HN14 | 43.2° | 95.0° |
| C15 | C13 | H13 | H13A | 119.4° | 120.0° |
| C13 | C15 | C22 | H15 | 120.0° | 120.0° |
| C13 | C15 | C22 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15A | 118.8° | 120.1° |
| C13 | C15 | C22 | C23 | 62.7° | 90.3° |
| C13 | C15 | C22 | C24 | 118.3° | 90.0° |
| C15 | C13 | C12 | N14 | 55.0° | 65.0° |
| C15 | C13 | C12 | H12 | 64.7° | 55.0° |
| H13 | C13 | C15 | C22 | 171.6° | 60.0° |
| H13 | C13 | C15 | H15 | 68.4° | 60.0° |
| H13 | C13 | C15 | H15A | 51.6° | 180.0° |
| H13 | C13 | C12 | N14 | 65.0° | 175.0° |
| H13 | C13 | C12 | H12 | 175.3° | 65.0° |
| H13A | C13 | C15 | C22 | 51.5° | 60.1° |
| H13A | C13 | C15 | H15 | 171.5° | 180.0° |
| H13A | C13 | C15 | H15A | 68.5° | 59.9° |
| H13A | C13 | C12 | N14 | 175.0° | 54.9° |
| H13A | C13 | C12 | H12 | 55.2° | 175.0° |
| C22 | C15 | H15 | H15A | 118.8° | 120.0° |
| C15 | C22 | C23 | C24 | 179.0° | 179.7° |
| C15 | C22 | C24 | C27 | 179.5° | 180.0° |
| C15 | C22 | C24 | H24 | 0.6° | 0.0° |
| C15 | C22 | C23 | C25 | 179.3° | 180.0° |
| C15 | C22 | C23 | H23 | 0.7° | 0.0° |
| H15 | C15 | C22 | C23 | 177.3° | 149.7° |
| H15 | C15 | C22 | C24 | 1.7° | 30.0° |
| H15A | C15 | C22 | C23 | 57.3° | 29.8° |
| H15A | C15 | C22 | C24 | 121.7° | 150.0° |
| C39 | C20 | C18 | O21 | 122.0° | 120.0° |
| C39 | C20 | C18 | H20 | 117.6° | 120.0° |
| C39 | C20 | O21 | H20 | 117.7° | 119.9° |
| C39 | C20 | C18 | N19 | 175.8° | 55.0° |
| C39 | C20 | C18 | C16 | 53.6° | 175.0° |
| C39 | C20 | C18 | H18 | 63.5° | 65.0° |
| C20 | C39 | H39 | H39A | 120.0° | 120.1° |
| C20 | C39 | H39 | H39B | 120.0° | 119.9° |
| C20 | C39 | H39A | H39B | 120.0° | 119.9° |
| C39 | C20 | O21 | HO21 | 180.0° | 60.0° |
| C18 | C20 | O21 | H20 | 119.0° | 120.0° |
| C20 | C18 | N19 | C28 | 163.3° | 85.0° |
| C20 | C18 | N19 | C16 | 122.2° | 120.0° |
| C20 | C18 | N19 | H18 | 120.8° | 119.9° |
| C20 | C18 | N19 | HN19 | 16.7° | 95.1° |
| C20 | C18 | C16 | H18 | 120.6° | 119.9° |
| C18 | C20 | C39 | H39 | 180.0° | 60.0° |
| C18 | C20 | C39 | H39A | 60.0° | 180.0° |
| C18 | C20 | C39 | H39B | 60.0° | 60.0° |
| C18 | C20 | O21 | HO21 | 56.7° | 60.0° |
| C20 | C18 | C16 | N14 | 95.8° | 60.0° |
| C20 | C18 | C16 | O17 | 82.6° | 120.0° |
| O21 | C20 | C18 | N19 | 62.2° | 65.0° |
| O21 | C20 | C18 | C16 | 175.6° | 55.0° |
| O21 | C20 | C18 | H18 | 58.5° | 175.0° |
| O21 | C20 | C39 | H39 | 59.0° | 60.1° |
| O21 | C20 | C39 | H39A | 179.1° | 60.0° |
| O21 | C20 | C39 | H39B | 60.9° | 180.0° |
| H20 | C20 | C18 | N19 | 58.1° | 175.0° |
| H20 | C20 | C18 | C16 | 64.1° | 65.0° |
| H20 | C20 | C18 | H18 | 178.9° | 55.0° |
| H20 | C20 | C39 | H39 | 61.2° | 180.0° |
| H20 | C20 | C39 | H39A | 58.8° | 59.9° |
| H20 | C20 | C39 | H39B | 178.8° | 60.0° |
| H20 | C20 | O21 | HO21 | 62.3° | 180.0° |
| C23 | C22 | C24 | C27 | 0.5° | 0.3° |
| C23 | C22 | C24 | H24 | 179.5° | 179.7° |
| C22 | C23 | C25 | C26 | 0.0° | 0.0° |
| C22 | C23 | C25 | H23 | 180.0° | 180.0° |
| C22 | C23 | C25 | H25 | 180.0° | 180.0° |
| C22 | C24 | C27 | H24 | 180.0° | 180.0° |
| C22 | C24 | C27 | C26 | 0.4° | 0.0° |
| C24 | C22 | C23 | C25 | 0.3° | 0.3° |
| C24 | C22 | C23 | H23 | 179.7° | 179.7° |
| C22 | C24 | C27 | H27 | 179.6° | 180.0° |
| C24 | C27 | C26 | C25 | 0.1° | 0.3° |
| C24 | C27 | C26 | H27 | 180.0° | 179.9° |
| C24 | C27 | C26 | H26 | 179.9° | 180.0° |
| H24 | C24 | C27 | C26 | 179.7° | 180.0° |
| H24 | C24 | C27 | H27 | 0.3° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 179.7° |
| C26 | C25 | C23 | H25 | 180.0° | 180.0° |
| C26 | C25 | C23 | H23 | 180.0° | 180.0° |
| C25 | C26 | C27 | H27 | 179.9° | 179.8° |
| C27 | C26 | C25 | C23 | 0.1° | 0.3° |
| C27 | C26 | C25 | H25 | 179.9° | 179.7° |
| H26 | C26 | C25 | C23 | 179.9° | 180.0° |
| H26 | C26 | C25 | H25 | 0.1° | 0.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.1° |
| N19 | C28 | O29 | C9 | 179.4° | 179.9° |
| N19 | C28 | C9 | C31 | 148.0° | 180.0° |
| N19 | C28 | C9 | H9 | 28.1° | 60.1° |
| N19 | C28 | C9 | H9A | 91.9° | 60.0° |
| C28 | N19 | C18 | HN19 | 180.0° | 179.9° |
| C28 | N19 | C18 | C16 | 74.5° | 155.0° |
| C28 | N19 | C18 | H18 | 42.5° | 34.9° |
| O29 | C28 | C9 | C31 | 31.4° | 0.1° |
| O29 | C28 | C9 | H9 | 151.4° | 120.0° |
| O29 | C28 | C9 | H9A | 88.6° | 120.0° |
| O29 | C28 | N19 | C18 | 1.2° | 0.1° |
| O29 | C28 | N19 | HN19 | 178.8° | 180.0° |
| C28 | C9 | C31 | C32 | 172.6° | 180.0° |
| C28 | C9 | C31 | H9 | 120.0° | 119.9° |
| C28 | C9 | C31 | H9A | 120.0° | 120.0° |
| C28 | C9 | C31 | H31 | 67.4° | 60.0° |
| C28 | C9 | C31 | H31A | 52.6° | 60.0° |
| C28 | C9 | H9 | H9A | 119.6° | 120.0° |
| C9 | C28 | N19 | C18 | 179.3° | 180.0° |
| C9 | C28 | N19 | HN19 | 0.7° | 0.1° |
| C33 | C38 | H38 | H38A | 120.0° | 120.0° |
| C33 | C38 | H38 | H38B | 120.0° | 120.0° |
| C33 | C38 | H38A | H38B | 120.0° | 120.0° |
| C38 | C33 | C32 | C34 | 179.9° | 179.7° |
| C38 | C33 | C34 | C35 | 180.0° | 180.0° |
| C38 | C33 | C34 | H34 | 0.0° | 0.0° |
| C38 | C33 | C32 | C36 | 179.7° | 179.7° |
| C38 | C33 | C32 | C31 | 0.5° | 0.0° |
| H38 | C38 | H38A | H38B | 120.0° | 120.0° |
| H38 | C38 | C33 | C32 | 89.9° | 90.3° |
| H38 | C38 | C33 | C34 | 90.0° | 90.0° |
| H38A | C38 | C33 | C32 | 150.1° | 29.7° |
| H38A | C38 | C33 | C34 | 30.1° | 150.0° |
| H38B | C38 | C33 | C32 | 30.1° | 149.7° |
| H38B | C38 | C33 | C34 | 150.1° | 30.0° |
| C32 | C33 | C34 | C35 | 0.2° | 0.3° |
| C32 | C33 | C34 | H34 | 179.8° | 179.7° |
| C33 | C32 | C36 | C37 | 0.4° | 0.6° |
| C33 | C32 | C36 | C31 | 179.3° | 179.7° |
| C33 | C32 | C36 | H36 | 179.6° | 179.7° |
| C33 | C32 | C31 | C9 | 130.6° | 85.0° |
| C33 | C32 | C31 | H31 | 10.7° | 155.0° |
| C33 | C32 | C31 | H31A | 109.4° | 35.1° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C37 | 0.1° | 0.1° |
| C33 | C34 | C35 | H35 | 179.9° | 179.9° |
| C34 | C33 | C32 | C36 | 0.4° | 0.6° |
| C34 | C33 | C32 | C31 | 179.6° | 179.8° |
| C34 | C35 | C37 | H35 | 180.0° | 179.9° |
| C34 | C35 | C37 | C36 | 0.1° | 0.1° |
| C34 | C35 | C37 | H37 | 179.9° | 179.9° |
| H34 | C34 | C35 | C37 | 179.9° | 180.0° |
| H34 | C34 | C35 | H35 | 0.1° | 0.1° |
| C35 | C37 | C36 | H37 | 180.0° | 180.0° |
| C35 | C37 | C36 | C32 | 0.2° | 0.3° |
| C35 | C37 | C36 | H36 | 179.8° | 180.0° |
| H35 | C35 | C37 | C36 | 179.9° | 179.9° |
| H35 | C35 | C37 | H37 | 0.1° | 0.1° |
| C37 | C36 | C32 | H36 | 180.0° | 179.8° |
| C37 | C36 | C32 | C31 | 179.7° | 179.8° |
| H37 | C37 | C36 | C32 | 179.8° | 179.8° |
| H37 | C37 | C36 | H36 | 0.1° | 0.0° |
| C36 | C32 | C31 | C9 | 50.1° | 94.7° |
| C36 | C32 | C31 | H31 | 170.1° | 25.3° |
| C36 | C32 | C31 | H31A | 69.9° | 145.2° |
| H36 | C36 | C32 | C31 | 0.3° | 0.0° |
| C32 | C31 | C9 | H31 | 120.0° | 120.0° |
| C32 | C31 | C9 | H31A | 120.0° | 120.0° |
| C32 | C31 | H31 | H31A | 118.9° | 119.9° |
| C32 | C31 | C9 | H9 | 67.4° | 60.0° |
| C32 | C31 | C9 | H9A | 52.6° | 60.0° |
| C9 | C31 | H31 | H31A | 118.9° | 120.1° |
| C31 | C9 | H9 | H9A | 119.6° | 120.1° |
| H31 | C31 | C9 | H9 | 52.6° | 59.9° |
| H31 | C31 | C9 | H9A | 172.5° | 180.0° |
| H31A | C31 | C9 | H9 | 172.6° | 179.9° |
| H31A | C31 | C9 | H9A | 67.4° | 60.0° |
| N19 | C18 | C16 | H18 | 120.6° | 120.1° |
| N19 | C18 | C16 | N14 | 145.4° | 180.0° |
| N19 | C18 | C16 | O17 | 36.2° | 0.0° |
| HN19 | N19 | C18 | C16 | 105.5° | 24.9° |
| HN19 | N19 | C18 | H18 | 137.5° | 145.0° |
| C18 | C16 | N14 | O17 | 178.3° | 180.0° |
| C18 | C16 | N14 | C12 | 176.4° | 180.0° |
| C18 | C16 | N14 | HN14 | 3.6° | 0.0° |
| H18 | C18 | C16 | N14 | 24.8° | 59.9° |
| H18 | C18 | C16 | O17 | 156.8° | 120.1° |
| H39 | C39 | H39A | H39B | 120.0° | 120.1° |
| C16 | N14 | C12 | HN14 | 180.0° | 180.0° |
| C16 | N14 | C12 | H12 | 17.6° | 35.0° |
| O17 | C16 | N14 | C12 | 1.9° | 0.0° |
| O17 | C16 | N14 | HN14 | 178.1° | 180.0° |
| HN14 | N14 | C12 | H12 | 162.4° | 145.0° |
| H23 | C23 | C25 | H25 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.2° | 179.8° |
| H2 | C2 | C3 | H3 | 0.8° | 0.3° |
