PRD_001113
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C12 | sing | 1.35Å | 1.33Å | |
| N01 | C15 | sing | 1.46Å | 1.47Å | |
| N02 | C16 | sing | 1.35Å | 1.35Å | |
| N02 | C22 | sing | 1.46Å | 1.48Å | |
| N03 | C32 | sing | 1.35Å | 1.34Å | |
| N03 | C37 | sing | 1.46Å | 1.49Å | |
| N04 | C28 | sing | 1.35Å | 1.34Å | |
| N04 | C31 | sing | 1.47Å | 1.47Å | |
| N05 | C06 | doub | 1.31Å | 1.35Å | Aromatic |
| N05 | C10 | sing | 1.33Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.51Å | |
| C11 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | O40 | doub | 1.22Å | 1.22Å | |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | O41 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.57Å | |
| C17 | C19 | sing | 1.53Å | 1.57Å | |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | C24 | sing | 1.53Å | 1.55Å | |
| C23 | C26 | sing | 1.53Å | 1.54Å | |
| C23 | O42 | sing | 1.43Å | 1.44Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C26 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C34 | sing | 1.38Å | 1.43Å | Aromatic |
| C28 | O43 | doub | 1.21Å | 1.22Å | |
| C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | C35 | doub | 1.38Å | 1.42Å | Aromatic |
| C31 | C32 | sing | 1.51Å | 1.50Å | |
| C31 | C33 | sing | 1.53Å | 1.54Å | |
| C32 | O44 | doub | 1.21Å | 1.22Å | |
| C33 | C34 | sing | 1.51Å | 1.52Å | |
| C34 | C36 | doub | 1.38Å | 1.41Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | C38 | sing | 1.47Å | 1.75Å | |
| C38 | C39 | trip | 1.17Å | 1.54Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N03 | HN03 | sing | 0.97Å | 1.00Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.05Å | 1.06Å | |
| O42 | HO42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N01 | C15 | 138.3° | 120.0° |
| N01 | C12 | C10 | 129.2° | 120.0° |
| N01 | C12 | O40 | 115.0° | 120.0° |
| C12 | N01 | HN01 | 110.8° | 120.0° |
| N01 | C15 | C16 | 116.3° | 109.5° |
| N01 | C15 | C17 | 91.9° | 109.4° |
| C15 | N01 | HN01 | 110.8° | 120.0° |
| N01 | C15 | H15 | 121.0° | 109.5° |
| C16 | N02 | C22 | 131.3° | 120.1° |
| N02 | C16 | C15 | 119.5° | 120.0° |
| N02 | C16 | O41 | 122.0° | 120.0° |
| C16 | N02 | HN02 | 114.3° | 120.0° |
| N02 | C22 | C23 | 108.3° | 109.5° |
| N02 | C22 | C24 | 114.6° | 109.4° |
| C22 | N02 | HN02 | 114.4° | 120.0° |
| N02 | C22 | H22 | 108.4° | 109.5° |
| C32 | N03 | C37 | 139.9° | 120.0° |
| N03 | C32 | C31 | 111.7° | 120.0° |
| N03 | C32 | O44 | 127.2° | 120.0° |
| C32 | N03 | HN03 | 110.0° | 120.0° |
| N03 | C37 | C38 | 117.1° | 109.5° |
| C37 | N03 | HN03 | 110.0° | 120.0° |
| N03 | C37 | H37 | 107.0° | 109.5° |
| N03 | C37 | H37A | 107.0° | 109.5° |
| C28 | N04 | C31 | 129.6° | 120.0° |
| N04 | C28 | C26 | 122.0° | 120.0° |
| N04 | C28 | O43 | 119.1° | 120.0° |
| C28 | N04 | HN04 | 115.2° | 120.0° |
| N04 | C31 | C32 | 109.9° | 109.5° |
| N04 | C31 | C33 | 104.2° | 109.5° |
| C31 | N04 | HN04 | 115.2° | 120.0° |
| N04 | C31 | H31 | 113.3° | 109.5° |
| C06 | N05 | C10 | 121.0° | 121.7° |
| N05 | C06 | C07 | 120.5° | 120.9° |
| N05 | C06 | H06 | 119.7° | 119.6° |
| N05 | C10 | C09 | 120.1° | 120.6° |
| N05 | C10 | C12 | 122.6° | 119.7° |
| C06 | C07 | C08 | 120.0° | 119.3° |
| C07 | C06 | H06 | 119.7° | 119.6° |
| C06 | C07 | H07 | 120.0° | 120.4° |
| C07 | C08 | C09 | 118.5° | 118.5° |
| C08 | C07 | H07 | 120.0° | 120.3° |
| C07 | C08 | H08 | 120.7° | 120.8° |
| C08 | C09 | C10 | 119.9° | 119.0° |
| C09 | C08 | H08 | 120.7° | 120.7° |
| C08 | C09 | H09 | 120.1° | 120.5° |
| C09 | C10 | C12 | 117.3° | 119.7° |
| C10 | C09 | H09 | 120.0° | 120.5° |
| C10 | C12 | O40 | 115.8° | 120.0° |
| C13 | C11 | C25 | 120.0° | 120.0° |
| C11 | C13 | C14 | 120.1° | 120.0° |
| C13 | C11 | H11 | 120.0° | 120.0° |
| C11 | C13 | H13 | 119.9° | 120.1° |
| C11 | C25 | C21 | 119.9° | 120.0° |
| C11 | C25 | C24 | 118.4° | 120.0° |
| C25 | C11 | H11 | 120.0° | 120.0° |
| C13 | C14 | C20 | 120.0° | 120.0° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C14 | C20 | C21 | 120.1° | 120.0° |
| C20 | C14 | H14 | 120.0° | 120.0° |
| C14 | C20 | H20 | 120.0° | 120.0° |
| C16 | C15 | C17 | 120.4° | 109.5° |
| C15 | C16 | O41 | 118.5° | 120.0° |
| C16 | C15 | H15 | 92.9° | 109.5° |
| C15 | C17 | C18 | 111.2° | 109.5° |
| C15 | C17 | C19 | 118.4° | 109.5° |
| C17 | C15 | H15 | 116.9° | 109.5° |
| C15 | C17 | H17 | 101.4° | 109.5° |
| C18 | C17 | C19 | 109.2° | 109.5° |
| C18 | C17 | H17 | 112.2° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.5° |
| C17 | C18 | H18B | 109.4° | 109.5° |
| C19 | C17 | H17 | 103.8° | 109.5° |
| C17 | C19 | H19 | 109.5° | 109.5° |
| C17 | C19 | H19A | 109.5° | 109.5° |
| C17 | C19 | H19B | 109.5° | 109.5° |
| C20 | C21 | C25 | 119.9° | 120.0° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | H21 | 120.1° | 120.0° |
| C21 | C25 | C24 | 121.6° | 120.0° |
| C25 | C21 | H21 | 120.0° | 120.0° |
| C23 | C22 | C24 | 113.9° | 109.5° |
| C22 | C23 | C26 | 116.4° | 109.5° |
| C22 | C23 | O42 | 107.0° | 109.5° |
| C23 | C22 | H22 | 109.2° | 109.5° |
| C22 | C23 | H23 | 106.9° | 109.5° |
| C22 | C24 | C25 | 116.4° | 109.5° |
| C24 | C22 | H22 | 102.1° | 109.5° |
| C22 | C24 | H24 | 107.2° | 109.5° |
| C22 | C24 | H24A | 107.2° | 109.4° |
| C26 | C23 | O42 | 110.7° | 109.4° |
| C23 | C26 | C28 | 111.8° | 109.5° |
| C26 | C23 | H23 | 102.9° | 109.4° |
| C23 | C26 | H26 | 108.7° | 109.4° |
| C23 | C26 | H26A | 108.7° | 109.4° |
| O42 | C23 | H23 | 113.0° | 109.5° |
| C23 | O42 | HO42 | 109.5° | 114.0° |
| C25 | C24 | H24 | 107.2° | 109.5° |
| C25 | C24 | H24A | 107.2° | 109.5° |
| C26 | C28 | O43 | 118.9° | 120.0° |
| C28 | C26 | H26 | 108.7° | 109.5° |
| C28 | C26 | H26A | 108.7° | 109.4° |
| C29 | C27 | C34 | 120.1° | 120.0° |
| C27 | C29 | C30 | 118.7° | 120.0° |
| C29 | C27 | H27 | 119.9° | 120.1° |
| C27 | C29 | H29 | 120.6° | 120.0° |
| C27 | C34 | C33 | 119.6° | 120.0° |
| C27 | C34 | C36 | 121.0° | 120.0° |
| C34 | C27 | H27 | 119.9° | 119.9° |
| C29 | C30 | C35 | 121.3° | 120.0° |
| C30 | C29 | H29 | 120.7° | 120.0° |
| C29 | C30 | H30 | 119.3° | 120.0° |
| C30 | C35 | C36 | 120.0° | 120.0° |
| C35 | C30 | H30 | 119.4° | 120.0° |
| C30 | C35 | H35 | 120.0° | 120.0° |
| C32 | C31 | C33 | 111.5° | 109.5° |
| C31 | C32 | O44 | 121.1° | 120.0° |
| C32 | C31 | H31 | 106.3° | 109.5° |
| C31 | C33 | C34 | 109.4° | 109.5° |
| C33 | C31 | H31 | 111.8° | 109.5° |
| C31 | C33 | H33 | 109.5° | 109.5° |
| C31 | C33 | H33A | 109.5° | 109.5° |
| C33 | C34 | C36 | 119.3° | 120.0° |
| C34 | C33 | H33 | 109.5° | 109.5° |
| C34 | C33 | H33A | 109.5° | 109.5° |
| C34 | C36 | C35 | 118.9° | 120.0° |
| C34 | C36 | H36 | 120.5° | 120.0° |
| C36 | C35 | H35 | 120.0° | 120.0° |
| C35 | C36 | H36 | 120.6° | 120.0° |
| C37 | C38 | C39 | 180.0° | 180.0° |
| C38 | C37 | H37 | 107.0° | 109.4° |
| C38 | C37 | H37A | 107.0° | 109.5° |
| C38 | C39 | H39 | 180.0° | 179.9° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.4° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.4° | 109.5° |
| H24 | C24 | H24A | 111.6° | 109.5° |
| H26 | C26 | H26A | 110.2° | 109.5° |
| H33 | C33 | H33A | 109.4° | 109.5° |
| H37 | C37 | H37A | 111.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N01 | C15 | HN01 | 180.0° | 179.8° |
| N01 | C12 | C10 | N05 | 36.4° | 0.0° |
| N01 | C12 | C10 | C09 | 145.7° | 179.9° |
| N01 | C12 | C10 | O40 | 180.0° | 180.0° |
| C12 | N01 | C15 | C16 | 42.1° | 155.0° |
| C12 | N01 | C15 | C17 | 167.6° | 85.0° |
| C12 | N01 | C15 | H15 | 69.2° | 35.0° |
| N01 | C15 | C16 | N02 | 126.5° | 152.3° |
| C15 | N01 | C12 | C10 | 0.9° | 180.0° |
| C15 | N01 | C12 | O40 | 179.1° | 0.0° |
| N01 | C15 | C16 | C17 | 109.4° | 120.0° |
| N01 | C15 | C16 | H15 | 126.9° | 120.0° |
| N01 | C15 | C17 | H15 | 126.5° | 120.0° |
| N01 | C15 | C16 | O41 | 55.5° | 27.7° |
| N01 | C15 | C17 | C18 | 110.0° | 65.2° |
| N01 | C15 | C17 | C19 | 122.2° | 174.8° |
| N01 | C15 | C17 | H17 | 9.5° | 54.8° |
| C16 | N02 | C22 | HN02 | 180.0° | 179.9° |
| N02 | C16 | C15 | O41 | 178.0° | 180.0° |
| N02 | C16 | C15 | C17 | 17.0° | 87.7° |
| C16 | N02 | C22 | C23 | 70.5° | 155.0° |
| C16 | N02 | C22 | C24 | 57.9° | 85.0° |
| N02 | C16 | C15 | H15 | 106.7° | 32.3° |
| C16 | N02 | C22 | H22 | 171.1° | 35.0° |
| C22 | N02 | C16 | C15 | 179.8° | 175.7° |
| C22 | N02 | C16 | O41 | 1.8° | 4.3° |
| N02 | C22 | C23 | C24 | 128.8° | 120.0° |
| N02 | C22 | C23 | H22 | 117.8° | 120.0° |
| N02 | C22 | C24 | H22 | 116.9° | 120.0° |
| N02 | C22 | C23 | C26 | 90.4° | 60.0° |
| N02 | C22 | C23 | O42 | 145.2° | 60.0° |
| N02 | C22 | C24 | C25 | 11.5° | 65.0° |
| N02 | C22 | C23 | H23 | 23.8° | 180.0° |
| N02 | C22 | C24 | H24 | 108.5° | 55.0° |
| N02 | C22 | C24 | H24A | 131.6° | 175.0° |
| C32 | N03 | C37 | HN03 | 180.0° | 180.0° |
| N03 | C32 | C31 | N04 | 65.0° | 180.0° |
| N03 | C32 | C31 | O44 | 179.4° | 180.0° |
| N03 | C32 | C31 | C33 | 180.0° | 60.0° |
| C32 | N03 | C37 | C38 | 11.2° | 180.0° |
| N03 | C32 | C31 | H31 | 58.0° | 60.0° |
| C32 | N03 | C37 | H37 | 108.8° | 60.1° |
| C32 | N03 | C37 | H37A | 131.2° | 60.0° |
| C37 | N03 | C32 | C31 | 179.1° | 179.9° |
| C37 | N03 | C32 | O44 | 0.3° | 0.0° |
| N03 | C37 | C38 | H37 | 120.0° | 120.0° |
| N03 | C37 | C38 | H37A | 120.0° | 120.0° |
| N03 | C37 | C38 | C39 | 41.7° | 119.6° |
| N03 | C37 | H37 | H37A | 116.9° | 120.0° |
| C28 | N04 | C31 | HN04 | 180.0° | 180.0° |
| N04 | C28 | C26 | C23 | 127.4° | 180.0° |
| N04 | C28 | C26 | O43 | 179.7° | 179.9° |
| C28 | N04 | C31 | C32 | 113.6° | 155.0° |
| C28 | N04 | C31 | C33 | 126.9° | 85.0° |
| N04 | C28 | C26 | H26 | 112.6° | 60.0° |
| N04 | C28 | C26 | H26A | 7.4° | 60.1° |
| C28 | N04 | C31 | H31 | 5.1° | 35.0° |
| C31 | N04 | C28 | C26 | 1.1° | 180.0° |
| C31 | N04 | C28 | O43 | 179.2° | 0.1° |
| N04 | C31 | C32 | C33 | 115.0° | 120.0° |
| N04 | C31 | C32 | H31 | 123.0° | 120.0° |
| N04 | C31 | C33 | H31 | 122.7° | 120.0° |
| N04 | C31 | C32 | O44 | 114.4° | 0.0° |
| N04 | C31 | C33 | C34 | 41.2° | 65.0° |
| N04 | C31 | C33 | H33 | 161.2° | 175.0° |
| N04 | C31 | C33 | H33A | 78.8° | 55.0° |
| N05 | C06 | C07 | H06 | 180.0° | 179.9° |
| N05 | C06 | C07 | C08 | 0.6° | 0.0° |
| C06 | N05 | C10 | C09 | 1.6° | 0.0° |
| C06 | N05 | C10 | C12 | 179.5° | 179.9° |
| N05 | C06 | C07 | H07 | 179.4° | 179.9° |
| C10 | N05 | C06 | C07 | 1.1° | 0.0° |
| N05 | C10 | C09 | C08 | 1.5° | 0.1° |
| N05 | C10 | C09 | C12 | 178.0° | 179.9° |
| N05 | C10 | C12 | O40 | 143.7° | 180.0° |
| C10 | N05 | C06 | H06 | 178.9° | 179.9° |
| N05 | C10 | C09 | H09 | 178.5° | 180.0° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.5° | 0.0° |
| C06 | C07 | C08 | H08 | 179.5° | 180.0° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 1.0° | 0.1° |
| C08 | C07 | C06 | H06 | 179.5° | 179.9° |
| C07 | C08 | C09 | H09 | 179.0° | 180.0° |
| C08 | C09 | C10 | H09 | 180.0° | 179.9° |
| C08 | C09 | C10 | C12 | 179.5° | 180.0° |
| C09 | C08 | C07 | H07 | 179.5° | 180.0° |
| C09 | C10 | C12 | O40 | 34.3° | 0.1° |
| C10 | C09 | C08 | H08 | 179.1° | 180.0° |
| C10 | C12 | N01 | HN01 | 179.1° | 0.3° |
| C12 | C10 | C09 | H09 | 0.5° | 0.1° |
| C13 | C11 | C25 | H11 | 180.0° | 179.7° |
| C11 | C13 | C14 | H13 | 180.0° | 179.9° |
| C11 | C13 | C14 | C20 | 0.1° | 0.0° |
| C13 | C11 | C25 | C21 | 0.5° | 0.0° |
| C13 | C11 | C25 | C24 | 179.8° | 180.0° |
| C11 | C13 | C14 | H14 | 179.9° | 179.9° |
| C25 | C11 | C13 | C14 | 0.1° | 0.0° |
| C11 | C25 | C21 | C20 | 0.7° | 0.1° |
| C11 | C25 | C21 | C24 | 179.3° | 180.0° |
| C11 | C25 | C24 | C22 | 121.4° | 90.0° |
| C25 | C11 | C13 | H13 | 179.9° | 180.0° |
| C11 | C25 | C21 | H21 | 179.3° | 180.0° |
| C11 | C25 | C24 | H24 | 1.5° | 30.0° |
| C11 | C25 | C24 | H24A | 118.6° | 150.0° |
| O40 | C12 | N01 | HN01 | 0.9° | 179.8° |
| C13 | C14 | C20 | H14 | 180.0° | 179.9° |
| C13 | C14 | C20 | C21 | 0.1° | 0.1° |
| C14 | C13 | C11 | H11 | 179.9° | 179.7° |
| C13 | C14 | C20 | H20 | 179.9° | 179.9° |
| C14 | C20 | C21 | H20 | 180.0° | 179.8° |
| C14 | C20 | C21 | C25 | 0.5° | 0.1° |
| C20 | C14 | C13 | H13 | 179.9° | 179.9° |
| C14 | C20 | C21 | H21 | 179.5° | 180.0° |
| C16 | C15 | C17 | H15 | 111.3° | 120.0° |
| C16 | C15 | C17 | C18 | 127.7° | 54.8° |
| C16 | C15 | C17 | C19 | 0.0° | 65.2° |
| C16 | C15 | N01 | HN01 | 137.9° | 25.2° |
| C15 | C16 | N02 | HN02 | 0.2° | 4.2° |
| C16 | C15 | C17 | H17 | 112.8° | 174.8° |
| C17 | C15 | C16 | O41 | 164.9° | 92.2° |
| C15 | C17 | C18 | C19 | 132.6° | 120.0° |
| C15 | C17 | C18 | H17 | 112.9° | 120.0° |
| C15 | C17 | C19 | H17 | 111.4° | 120.0° |
| C17 | C15 | N01 | HN01 | 12.4° | 94.8° |
| C15 | C17 | C18 | H18 | 180.0° | 60.0° |
| C15 | C17 | C18 | H18A | 60.0° | 180.0° |
| C15 | C17 | C18 | H18B | 60.0° | 60.1° |
| C15 | C17 | C19 | H19 | 180.0° | 66.1° |
| C15 | C17 | C19 | H19A | 60.0° | 53.9° |
| C15 | C17 | C19 | H19B | 60.0° | 173.9° |
| O41 | C16 | N02 | HN02 | 178.2° | 175.8° |
| O41 | C16 | C15 | H15 | 71.4° | 147.7° |
| C18 | C17 | C19 | H17 | 119.9° | 120.0° |
| C18 | C17 | C15 | H15 | 16.5° | 174.8° |
| C17 | C18 | H18 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 120.0° |
| C18 | C17 | C19 | H19 | 51.3° | 53.9° |
| C18 | C17 | C19 | H19A | 171.3° | 173.8° |
| C18 | C17 | C19 | H19B | 68.7° | 66.1° |
| C19 | C17 | C15 | H15 | 111.3° | 54.9° |
| C19 | C17 | C18 | H18 | 47.4° | 60.0° |
| C19 | C17 | C18 | H18A | 72.6° | 60.0° |
| C19 | C17 | C18 | H18B | 167.4° | 179.9° |
| C17 | C19 | H19 | H19A | 120.0° | 119.9° |
| C17 | C19 | H19 | H19B | 120.0° | 120.0° |
| C17 | C19 | H19A | H19B | 120.0° | 120.0° |
| C20 | C21 | C25 | H21 | 180.0° | 179.9° |
| C20 | C21 | C25 | C24 | 180.0° | 179.9° |
| C21 | C20 | C14 | H14 | 179.9° | 179.9° |
| C21 | C25 | C24 | C22 | 59.3° | 90.0° |
| C21 | C25 | C11 | H11 | 179.6° | 179.7° |
| C25 | C21 | C20 | H20 | 179.5° | 179.9° |
| C21 | C25 | C24 | H24 | 179.2° | 150.0° |
| C21 | C25 | C24 | H24A | 60.7° | 29.9° |
| C23 | C22 | C24 | H22 | 117.5° | 120.0° |
| C22 | C23 | C26 | O42 | 122.5° | 120.0° |
| C22 | C23 | C26 | H23 | 116.5° | 120.0° |
| C22 | C23 | O42 | H23 | 117.4° | 120.0° |
| C23 | C22 | C24 | C25 | 137.1° | 175.0° |
| C22 | C23 | C26 | C28 | 171.5° | 175.0° |
| C23 | C22 | N02 | HN02 | 109.5° | 24.9° |
| C23 | C22 | C24 | H24 | 17.1° | 65.0° |
| C23 | C22 | C24 | H24A | 102.9° | 55.0° |
| C22 | C23 | C26 | H26 | 51.5° | 65.0° |
| C22 | C23 | C26 | H26A | 68.5° | 55.0° |
| C22 | C23 | O42 | HO42 | 153.1° | 60.0° |
| C24 | C22 | C23 | C26 | 38.4° | 180.0° |
| C24 | C22 | C23 | O42 | 86.0° | 60.0° |
| C22 | C24 | C25 | H24 | 120.0° | 120.0° |
| C22 | C24 | C25 | H24A | 120.0° | 120.0° |
| C24 | C22 | N02 | HN02 | 122.1° | 95.1° |
| C24 | C22 | C23 | H23 | 152.7° | 60.0° |
| C22 | C24 | H24 | H24A | 117.1° | 120.0° |
| C26 | C23 | O42 | H23 | 114.8° | 120.0° |
| C23 | C26 | C28 | H26 | 120.0° | 120.0° |
| C23 | C26 | C28 | H26A | 120.0° | 120.0° |
| C23 | C26 | C28 | O43 | 52.3° | 0.0° |
| C26 | C23 | C22 | H22 | 151.7° | 60.0° |
| C23 | C26 | H26 | H26A | 119.0° | 120.0° |
| C26 | C23 | O42 | HO42 | 25.3° | 60.0° |
| O42 | C23 | C26 | C28 | 49.0° | 65.0° |
| O42 | C23 | C22 | H22 | 27.3° | 180.0° |
| O42 | C23 | C26 | H26 | 71.0° | 55.0° |
| O42 | C23 | C26 | H26A | 169.0° | 175.0° |
| C24 | C25 | C11 | H11 | 0.2° | 0.3° |
| C24 | C25 | C21 | H21 | 0.0° | 0.0° |
| C25 | C24 | C22 | H22 | 105.4° | 55.0° |
| C25 | C24 | H24 | H24A | 117.2° | 120.0° |
| C26 | C28 | N04 | HN04 | 178.9° | 0.0° |
| C28 | C26 | C23 | H23 | 72.0° | 55.0° |
| C28 | C26 | H26 | H26A | 119.1° | 120.0° |
| C29 | C27 | C34 | H27 | 180.0° | 179.6° |
| C27 | C29 | C30 | H29 | 180.0° | 179.9° |
| C27 | C29 | C30 | C35 | 0.8° | 0.0° |
| C29 | C27 | C34 | C33 | 178.7° | 180.0° |
| C29 | C27 | C34 | C36 | 0.3° | 0.1° |
| C27 | C29 | C30 | H30 | 179.2° | 180.0° |
| C34 | C27 | C29 | C30 | 0.8° | 0.1° |
| C27 | C34 | C33 | C31 | 81.6° | 90.0° |
| C27 | C34 | C33 | C36 | 179.0° | 179.9° |
| C27 | C34 | C36 | C35 | 0.1° | 0.1° |
| C34 | C27 | C29 | H29 | 179.2° | 180.0° |
| C27 | C34 | C33 | H33 | 158.4° | 30.0° |
| C27 | C34 | C33 | H33A | 38.4° | 150.0° |
| C27 | C34 | C36 | H36 | 179.9° | 180.0° |
| O43 | C28 | N04 | HN04 | 0.8° | 180.0° |
| O43 | C28 | C26 | H26 | 67.7° | 120.0° |
| O43 | C28 | C26 | H26A | 172.3° | 120.0° |
| C29 | C30 | C35 | H30 | 180.0° | 179.9° |
| C29 | C30 | C35 | C36 | 0.4° | 0.1° |
| C30 | C29 | C27 | H27 | 179.2° | 179.7° |
| C29 | C30 | C35 | H35 | 179.6° | 180.0° |
| C30 | C35 | C36 | C34 | 0.1° | 0.1° |
| C30 | C35 | C36 | H35 | 180.0° | 179.9° |
| C35 | C30 | C29 | H29 | 179.2° | 180.0° |
| C30 | C35 | C36 | H36 | 179.9° | 180.0° |
| C32 | C31 | C33 | H31 | 118.8° | 120.0° |
| C32 | C31 | C33 | C34 | 159.7° | 175.0° |
| C31 | C32 | N03 | HN03 | 0.9° | 0.0° |
| C32 | C31 | N04 | HN04 | 66.4° | 25.0° |
| C32 | C31 | C33 | H33 | 80.3° | 55.0° |
| C32 | C31 | C33 | H33A | 39.7° | 65.0° |
| C33 | C31 | C32 | O44 | 0.6° | 120.0° |
| C31 | C33 | C34 | H33 | 120.0° | 120.0° |
| C31 | C33 | C34 | H33A | 120.0° | 120.0° |
| C31 | C33 | C34 | C36 | 97.4° | 89.9° |
| C33 | C31 | N04 | HN04 | 53.1° | 95.0° |
| C31 | C33 | H33 | H33A | 120.0° | 120.0° |
| O44 | C32 | N03 | HN03 | 179.7° | 180.0° |
| O44 | C32 | C31 | H31 | 122.6° | 120.0° |
| C33 | C34 | C36 | C35 | 179.2° | 180.0° |
| C33 | C34 | C27 | H27 | 1.3° | 0.3° |
| C34 | C33 | C31 | H31 | 81.6° | 55.0° |
| C34 | C33 | H33 | H33A | 120.1° | 120.0° |
| C33 | C34 | C36 | H36 | 0.8° | 0.1° |
| C34 | C36 | C35 | H36 | 180.0° | 179.9° |
| C36 | C34 | C27 | H27 | 179.7° | 179.7° |
| C36 | C34 | C33 | H33 | 22.6° | 150.1° |
| C36 | C34 | C33 | H33A | 142.6° | 30.1° |
| C34 | C36 | C35 | H35 | 179.9° | 180.0° |
| C36 | C35 | C30 | H30 | 179.6° | 180.0° |
| C38 | C37 | N03 | HN03 | 168.8° | 0.0° |
| C38 | C37 | H37 | H37A | 116.9° | 120.0° |
| C37 | C38 | C39 | H39 | 41.7° | 111.3° |
| C39 | C38 | C37 | H37 | 78.3° | 120.4° |
| C39 | C38 | C37 | H37A | 161.7° | 0.4° |
| HN01 | N01 | C15 | H15 | 110.8° | 145.3° |
| HN02 | N02 | C22 | H22 | 8.9° | 144.9° |
| HN03 | N03 | C37 | H37 | 71.2° | 120.0° |
| HN03 | N03 | C37 | H37A | 48.8° | 120.0° |
| HN04 | N04 | C31 | H31 | 174.9° | 145.0° |
| H06 | C06 | C07 | H07 | 0.5° | 0.0° |
| H07 | C07 | C08 | H08 | 0.5° | 0.1° |
| H08 | C08 | C09 | H09 | 1.0° | 0.1° |
| H11 | C11 | C13 | H13 | 0.0° | 0.3° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H14 | C14 | C20 | H20 | 0.2° | 0.1° |
| H15 | C15 | C17 | H17 | 135.9° | 65.1° |
| H17 | C17 | C18 | H18 | 67.1° | NaN° |
| H17 | C17 | C18 | H18A | 172.8° | 60.0° |
| H17 | C17 | C18 | H18B | 52.9° | 60.0° |
| H17 | C17 | C19 | H19 | 68.6° | 173.9° |
| H17 | C17 | C19 | H19A | 51.5° | 66.2° |
| H17 | C17 | C19 | H19B | 171.4° | 53.9° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| H20 | C20 | C21 | H21 | 0.5° | 0.1° |
| H22 | C22 | C23 | H23 | 94.0° | 60.0° |
| H22 | C22 | C24 | H24 | 134.6° | 175.0° |
| H22 | C22 | C24 | H24A | 14.6° | 65.0° |
| H23 | C23 | C26 | H26 | 168.0° | 175.0° |
| H23 | C23 | C26 | H26A | 48.0° | 65.0° |
| H23 | C23 | O42 | HO42 | 89.5° | 180.0° |
| H27 | C27 | C29 | H29 | 0.8° | 0.3° |
| H29 | C29 | C30 | H30 | 0.8° | 0.1° |
| H30 | C30 | C35 | H35 | 0.4° | 0.1° |
| H31 | C31 | C33 | H33 | 38.5° | 65.0° |
| H31 | C31 | C33 | H33A | 158.5° | 175.0° |
| H35 | C35 | C36 | H36 | 0.1° | 0.1° |
