B3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.54Å | 1.54Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C12 | N13 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.55Å | 1.53Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | N25 | sing | 1.35Å | 1.33Å | |
| C26 | O27 | doub | 1.22Å | 1.23Å | |
| C26 | O28 | sing | 1.35Å | 1.44Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.51Å | 1.51Å | |
| C14 | N13 | sing | 1.35Å | 1.32Å | |
| C14 | O15 | doub | 1.21Å | 1.21Å | |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | N25 | sing | 1.47Å | 1.45Å | |
| C7 | O | doub | 1.21Å | 1.22Å | |
| C7 | N6 | sing | 1.35Å | 1.33Å | |
| C7 | C9 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C45 | sing | 1.53Å | 1.52Å | |
| C5 | N6 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.51Å | 1.50Å | |
| C30 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C | sing | 1.53Å | 1.53Å | |
| C | N | sing | 1.47Å | 1.44Å | |
| O46 | C45 | sing | 1.43Å | 1.24Å | |
| C45 | C47 | sing | 1.51Å | 1.48Å | |
| C47 | O51 | sing | 1.34Å | 1.32Å | Aromatic |
| C47 | N48 | doub | 1.30Å | 1.37Å | Aromatic |
| O51 | C50 | sing | 1.35Å | 1.41Å | Aromatic |
| C50 | C52 | doub | 1.39Å | 1.39Å | Aromatic |
| C50 | C49 | sing | 1.40Å | 1.38Å | Aromatic |
| C52 | C53 | sing | 1.38Å | 1.39Å | Aromatic |
| C53 | C54 | doub | 1.39Å | 1.39Å | Aromatic |
| C54 | C55 | sing | 1.38Å | 1.39Å | Aromatic |
| C55 | C49 | doub | 1.40Å | 1.41Å | Aromatic |
| C49 | N48 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | N13 | sing | 1.47Å | 1.46Å | |
| C11 | O36 | sing | 1.43Å | 1.43Å | |
| O36 | C37 | sing | 1.43Å | 1.41Å | |
| C37 | C38 | sing | 1.51Å | 1.51Å | |
| C38 | C44 | doub | 1.38Å | 1.40Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.38Å | Aromatic |
| C44 | C43 | sing | 1.38Å | 1.40Å | Aromatic |
| C43 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | CL | sing | 1.51Å | 1.76Å | |
| C41 | C40 | sing | 1.38Å | 1.37Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.38Å | Aromatic |
| O28 | C29 | sing | 1.45Å | 1.43Å | |
| C35 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| O46 | HO46 | sing | 0.97Å | 0.95Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C52 | H52 | sing | 1.08Å | 1.08Å | |
| C53 | H53 | sing | 1.08Å | 1.08Å | |
| C54 | H54 | sing | 1.08Å | 1.08Å | |
| C55 | H55 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| CL | HL | sing | 1.09Å | 1.10Å | |
| CL | HLA | sing | 1.09Å | 1.10Å | |
| CL | HLB | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 106.0° | 102.9° |
| C10 | C9 | C7 | 112.2° | 109.9° |
| C10 | C9 | N13 | 102.4° | 107.3° |
| C9 | C10 | H10 | 110.7° | 110.7° |
| C9 | C10 | H10A | 111.4° | 110.7° |
| C10 | C9 | H9 | 114.3° | 109.8° |
| C10 | C11 | C12 | 101.4° | 101.6° |
| C10 | C11 | O36 | 111.0° | 111.0° |
| C11 | C10 | H10 | 110.6° | 110.7° |
| C11 | C10 | H10A | 111.4° | 110.7° |
| C10 | C11 | H11 | 112.8° | 111.0° |
| N13 | C12 | C11 | 103.8° | 104.8° |
| C12 | N13 | C14 | 127.8° | 125.7° |
| C12 | N13 | C9 | 112.5° | 108.7° |
| N13 | C12 | H12 | 111.4° | 110.4° |
| N13 | C12 | H12A | 112.6° | 110.3° |
| C12 | C11 | O36 | 106.8° | 111.0° |
| C11 | C12 | H12 | 111.4° | 110.4° |
| C11 | C12 | H12A | 112.6° | 110.4° |
| C12 | C11 | H11 | 116.6° | 111.0° |
| C22 | C21 | C20 | 119.6° | 120.0° |
| C21 | C22 | C23 | 122.4° | 120.0° |
| C22 | C21 | H21 | 120.2° | 120.0° |
| C21 | C22 | H22 | 118.8° | 120.0° |
| C21 | C20 | C19 | 119.2° | 120.0° |
| C20 | C21 | H21 | 120.2° | 120.0° |
| C21 | C20 | H20 | 120.4° | 120.0° |
| N25 | C26 | O27 | 123.3° | 120.0° |
| N25 | C26 | O28 | 119.4° | 120.1° |
| C26 | N25 | C16 | 122.6° | 120.0° |
| C26 | N25 | HN25 | 118.7° | 120.0° |
| O27 | C26 | O28 | 117.4° | 120.0° |
| C26 | O28 | C29 | 118.3° | 117.1° |
| C23 | C24 | C19 | 121.4° | 120.0° |
| C24 | C23 | C22 | 117.1° | 120.0° |
| C23 | C24 | H24 | 119.3° | 120.0° |
| C24 | C23 | H23 | 121.4° | 120.0° |
| C24 | C19 | C18 | 121.6° | 120.0° |
| C24 | C19 | C20 | 120.3° | 120.0° |
| C19 | C24 | H24 | 119.3° | 120.0° |
| C22 | C23 | H23 | 121.5° | 120.0° |
| C23 | C22 | H22 | 118.8° | 120.0° |
| C16 | C14 | N13 | 119.5° | 120.0° |
| C16 | C14 | O15 | 118.6° | 120.0° |
| C14 | C16 | C17 | 103.7° | 109.5° |
| C14 | C16 | N25 | 106.5° | 109.4° |
| C14 | C16 | H16 | 113.7° | 109.5° |
| N13 | C14 | O15 | 121.9° | 120.0° |
| C14 | N13 | C9 | 119.7° | 125.7° |
| C18 | C19 | C20 | 118.1° | 120.0° |
| C19 | C18 | C17 | 109.2° | 109.5° |
| C19 | C18 | H18 | 109.5° | 109.5° |
| C19 | C18 | H18A | 109.6° | 109.5° |
| C19 | C20 | H20 | 120.4° | 120.0° |
| C18 | C17 | C16 | 116.6° | 109.5° |
| C17 | C18 | H18 | 109.6° | 109.5° |
| C17 | C18 | H18A | 109.6° | 109.5° |
| C18 | C17 | H17 | 107.2° | 109.5° |
| C18 | C17 | H17A | 105.5° | 109.5° |
| C17 | C16 | N25 | 105.8° | 109.4° |
| C16 | C17 | H17 | 107.2° | 109.5° |
| C16 | C17 | H17A | 105.5° | 109.4° |
| C17 | C16 | H16 | 114.3° | 109.5° |
| N25 | C16 | H16 | 111.9° | 109.5° |
| C16 | N25 | HN25 | 118.7° | 120.0° |
| O | C7 | N6 | 120.0° | 120.0° |
| O | C7 | C9 | 123.2° | 120.0° |
| N6 | C7 | C9 | 116.7° | 120.0° |
| C7 | N6 | C5 | 118.7° | 120.0° |
| C7 | N6 | HN6 | 120.7° | 120.0° |
| C7 | C9 | N13 | 114.8° | 109.8° |
| C7 | C9 | H9 | 101.9° | 109.9° |
| C4 | C5 | C45 | 109.7° | 109.5° |
| C4 | C5 | N6 | 104.2° | 109.5° |
| C5 | C4 | C3 | 111.2° | 109.5° |
| C4 | C5 | H5 | 113.3° | 109.5° |
| C5 | C4 | H4 | 108.9° | 109.5° |
| C5 | C4 | H4A | 108.5° | 109.4° |
| C45 | C5 | N6 | 111.2° | 109.4° |
| C5 | C45 | O46 | 117.7° | 109.5° |
| C5 | C45 | C47 | 105.2° | 109.4° |
| C45 | C5 | H5 | 106.6° | 109.5° |
| C5 | C45 | H45 | 107.6° | 109.5° |
| N6 | C5 | H5 | 111.9° | 109.4° |
| C5 | N6 | HN6 | 120.6° | 120.0° |
| C4 | C3 | C2 | 109.8° | 109.5° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| C3 | C4 | H4A | 108.5° | 109.5° |
| C4 | C3 | H3 | 109.4° | 109.5° |
| C4 | C3 | H3A | 109.3° | 109.5° |
| C3 | C2 | C | 104.9° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.4° |
| C2 | C3 | H3A | 109.3° | 109.5° |
| C3 | C2 | H2 | 111.0° | 109.5° |
| C3 | C2 | H2A | 112.0° | 109.5° |
| C31 | C30 | C29 | 120.1° | 120.0° |
| C31 | C30 | C35 | 120.2° | 120.0° |
| C30 | C31 | C32 | 120.0° | 120.0° |
| C30 | C31 | H31 | 120.0° | 120.0° |
| C29 | C30 | C35 | 119.7° | 120.0° |
| C30 | C29 | O28 | 108.4° | 109.5° |
| C30 | C29 | H29 | 109.8° | 109.5° |
| C30 | C29 | H29A | 110.1° | 109.4° |
| C30 | C35 | C34 | 120.0° | 120.0° |
| C30 | C35 | H35 | 120.0° | 120.0° |
| C31 | C32 | C33 | 119.9° | 120.0° |
| C32 | C31 | H31 | 120.0° | 120.0° |
| C31 | C32 | H32 | 120.0° | 120.0° |
| C2 | C | N | 110.4° | 109.4° |
| C | C2 | H2 | 111.0° | 109.4° |
| C | C2 | H2A | 112.0° | 109.5° |
| C2 | C | H | 109.1° | 109.4° |
| C2 | C | HA | 108.9° | 109.5° |
| N | C | H | 109.2° | 109.4° |
| N | C | HA | 109.0° | 109.5° |
| C | N | HN | 109.5° | 111.0° |
| C | N | HNA | 109.4° | 111.0° |
| O46 | C45 | C47 | 111.2° | 109.5° |
| C45 | O46 | HO46 | 109.5° | 114.0° |
| O46 | C45 | H45 | 101.0° | 109.5° |
| C45 | C47 | O51 | 120.1° | 124.8° |
| C45 | C47 | N48 | 121.5° | 124.9° |
| C47 | C45 | H45 | 114.5° | 109.5° |
| O51 | C47 | N48 | 118.3° | 110.3° |
| C47 | O51 | C50 | 100.0° | 108.1° |
| C47 | N48 | C49 | 103.2° | 108.8° |
| O51 | C50 | C52 | 124.8° | 133.9° |
| O51 | C50 | C49 | 112.1° | 106.2° |
| C52 | C50 | C49 | 123.1° | 119.9° |
| C50 | C52 | C53 | 117.0° | 119.8° |
| C50 | C52 | H52 | 121.5° | 120.1° |
| C50 | C49 | C55 | 118.9° | 119.7° |
| C50 | C49 | N48 | 106.4° | 106.5° |
| C52 | C53 | C54 | 121.6° | 120.4° |
| C53 | C52 | H52 | 121.5° | 120.1° |
| C52 | C53 | H53 | 119.2° | 119.8° |
| C53 | C54 | C55 | 120.4° | 120.5° |
| C54 | C53 | H53 | 119.2° | 119.8° |
| C53 | C54 | H54 | 119.8° | 119.7° |
| C54 | C55 | C49 | 119.1° | 119.7° |
| C55 | C54 | H54 | 119.8° | 119.8° |
| C54 | C55 | H55 | 120.4° | 120.2° |
| C55 | C49 | N48 | 134.8° | 133.8° |
| C49 | C55 | H55 | 120.5° | 120.1° |
| N13 | C9 | H9 | 111.8° | 110.0° |
| C11 | O36 | C37 | 113.7° | 114.0° |
| O36 | C11 | H11 | 107.9° | 110.9° |
| O36 | C37 | C38 | 115.4° | 109.5° |
| O36 | C37 | H37 | 107.6° | 109.5° |
| O36 | C37 | H37A | 106.2° | 109.5° |
| C37 | C38 | C44 | 119.4° | 120.0° |
| C37 | C38 | C39 | 119.8° | 120.0° |
| C38 | C37 | H37 | 107.5° | 109.5° |
| C38 | C37 | H37A | 106.2° | 109.5° |
| C44 | C38 | C39 | 120.7° | 120.0° |
| C38 | C44 | C43 | 119.0° | 120.0° |
| C38 | C44 | H44 | 120.5° | 120.0° |
| C38 | C39 | C40 | 120.3° | 120.0° |
| C38 | C39 | H39 | 119.8° | 120.0° |
| C44 | C43 | C41 | 119.0° | 120.0° |
| C43 | C44 | H44 | 120.5° | 120.0° |
| C44 | C43 | H43 | 120.5° | 120.0° |
| C43 | C41 | CL | 119.4° | 120.0° |
| C43 | C41 | C40 | 121.5° | 120.0° |
| C41 | C43 | H43 | 120.5° | 120.0° |
| CL | C41 | C40 | 119.2° | 120.0° |
| C41 | CL | HL | 109.5° | 109.5° |
| C41 | CL | HLA | 109.5° | 109.5° |
| C41 | CL | HLB | 109.5° | 109.5° |
| C41 | C40 | C39 | 119.4° | 120.0° |
| C41 | C40 | H40 | 120.3° | 120.0° |
| C39 | C40 | H40 | 120.3° | 120.1° |
| C40 | C39 | H39 | 119.8° | 120.0° |
| O28 | C29 | H29 | 109.8° | 109.5° |
| O28 | C29 | H29A | 110.0° | 109.5° |
| C35 | C34 | C33 | 119.6° | 120.0° |
| C34 | C35 | H35 | 120.0° | 120.0° |
| C35 | C34 | H34 | 120.2° | 120.0° |
| C34 | C33 | C32 | 120.3° | 120.0° |
| C33 | C34 | H34 | 120.2° | 120.0° |
| C34 | C33 | H33 | 119.9° | 120.0° |
| C32 | C33 | H33 | 119.9° | 120.0° |
| C33 | C32 | H32 | 120.0° | 120.0° |
| H10 | C10 | H10A | 106.8° | 110.8° |
| H12 | C12 | H12A | 105.2° | 110.4° |
| H18 | C18 | H18A | 109.3° | 109.4° |
| H17 | C17 | H17A | 115.2° | 109.5° |
| H4 | C4 | H4A | 110.8° | 109.5° |
| H3 | C3 | H3A | 109.7° | 109.4° |
| H2 | C2 | H2A | 106.0° | 109.5° |
| H | C | HA | 110.2° | 109.6° |
| H37 | C37 | H37A | 114.2° | 109.5° |
| HL | CL | HLA | 109.5° | 109.4° |
| HL | CL | HLB | 109.5° | 109.5° |
| HLA | CL | HLB | 109.5° | 109.4° |
| H29 | C29 | H29A | 108.7° | 109.5° |
| HN | N | HNA | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H10 | 120.0° | 118.3° |
| C9 | C10 | C11 | H10A | 121.4° | 118.4° |
| C10 | C9 | N13 | C12 | 2.7° | 1.1° |
| C9 | C10 | C11 | C12 | 36.7° | 35.5° |
| C10 | C9 | N13 | C14 | 179.7° | 179.0° |
| C10 | C9 | C7 | O | 81.6° | 118.5° |
| C10 | C9 | C7 | N6 | 96.9° | 61.4° |
| C10 | C9 | C7 | N13 | 116.4° | 117.8° |
| C10 | C9 | C7 | H9 | 122.6° | 121.0° |
| C10 | C9 | N13 | H9 | 122.8° | 119.5° |
| C9 | C10 | C11 | O36 | 76.5° | 153.6° |
| C9 | C10 | H10 | H10A | 121.5° | 123.3° |
| C9 | C10 | C11 | H11 | 162.2° | 82.6° |
| C10 | C11 | C12 | N13 | 34.0° | 37.1° |
| C10 | C11 | C12 | O36 | 116.3° | 118.0° |
| C10 | C11 | C12 | H11 | 122.9° | 118.1° |
| C11 | C10 | C9 | C7 | 148.4° | 97.2° |
| C11 | C10 | C9 | N13 | 24.8° | 22.2° |
| C10 | C11 | O36 | H11 | 124.1° | 123.9° |
| C10 | C11 | O36 | C37 | 80.1° | 150.0° |
| C11 | C10 | H10 | H10A | 121.4° | 123.2° |
| C10 | C11 | C12 | H12 | 154.0° | 81.8° |
| C10 | C11 | C12 | H12A | 88.1° | 155.8° |
| C11 | C10 | C9 | H9 | 96.3° | 141.8° |
| N13 | C12 | C11 | H12 | 120.0° | 118.9° |
| N13 | C12 | C11 | H12A | 122.1° | 118.8° |
| C12 | N13 | C14 | C16 | 1.2° | 0.1° |
| C12 | N13 | C14 | C9 | 176.5° | 179.9° |
| C12 | N13 | C14 | O15 | 179.2° | 179.9° |
| C12 | N13 | C9 | C7 | 124.6° | 120.5° |
| N13 | C12 | C11 | O36 | 82.3° | 155.1° |
| N13 | C12 | H12 | H12A | 122.3° | 122.2° |
| C12 | N13 | C9 | H9 | 120.1° | 118.4° |
| N13 | C12 | C11 | H11 | 156.9° | 81.0° |
| C11 | C12 | N13 | C14 | 156.5° | 155.9° |
| C11 | C12 | N13 | C9 | 20.2° | 24.2° |
| C12 | C11 | O36 | H11 | 126.2° | 123.9° |
| C12 | C11 | O36 | C37 | 170.2° | 97.8° |
| C12 | C11 | C10 | H10 | 83.3° | 153.9° |
| C12 | C11 | C10 | H10A | 158.1° | 82.8° |
| C11 | C12 | H12 | H12A | 122.3° | 122.3° |
| C22 | C21 | C20 | H21 | 180.0° | 179.8° |
| C21 | C22 | C23 | C24 | 0.8° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.6° | 0.0° |
| C21 | C22 | C23 | H23 | 179.2° | 180.0° |
| C22 | C21 | C20 | H20 | 179.3° | 180.0° |
| C21 | C20 | C19 | C24 | 0.3° | 0.0° |
| C20 | C21 | C22 | C23 | 0.9° | 0.0° |
| C21 | C20 | C19 | C18 | 179.5° | 180.0° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C20 | C21 | C22 | H22 | 179.1° | 180.0° |
| N25 | C26 | O27 | O28 | 179.7° | 180.0° |
| C26 | N25 | C16 | C14 | 102.0° | 155.0° |
| C26 | N25 | C16 | C17 | 148.0° | 85.0° |
| C26 | N25 | C16 | HN25 | 180.0° | 180.0° |
| N25 | C26 | O28 | C29 | 96.2° | 180.0° |
| C26 | N25 | C16 | H16 | 22.9° | 35.0° |
| O27 | C26 | N25 | C16 | 0.5° | 0.0° |
| O27 | C26 | O28 | C29 | 84.2° | 0.0° |
| O27 | C26 | N25 | HN25 | 179.5° | 180.0° |
| O28 | C26 | N25 | C16 | 179.2° | 180.0° |
| C26 | O28 | C29 | C30 | 126.0° | 180.0° |
| O28 | C26 | N25 | HN25 | 0.8° | 0.0° |
| C26 | O28 | C29 | H29 | 114.0° | 60.0° |
| C26 | O28 | C29 | H29A | 5.6° | 60.0° |
| C23 | C24 | C19 | H24 | 180.0° | 180.0° |
| C24 | C23 | C22 | H23 | 180.0° | 180.0° |
| C23 | C24 | C19 | C18 | 179.4° | 180.0° |
| C23 | C24 | C19 | C20 | 0.2° | 0.0° |
| C24 | C23 | C22 | H22 | 179.2° | 180.0° |
| C19 | C24 | C23 | C22 | 0.5° | 0.0° |
| C24 | C19 | C18 | C20 | 179.1° | 180.0° |
| C24 | C19 | C18 | C17 | 92.6° | 90.0° |
| C19 | C24 | C23 | H23 | 179.6° | 180.0° |
| C24 | C19 | C18 | H18 | 147.4° | 150.0° |
| C24 | C19 | C18 | H18A | 27.5° | 30.1° |
| C24 | C19 | C20 | H20 | 179.7° | 180.0° |
| C23 | C22 | C21 | H21 | 179.1° | 179.8° |
| C22 | C23 | C24 | H24 | 179.5° | 180.0° |
| C16 | C14 | N13 | O15 | 179.7° | 180.0° |
| C14 | C16 | C17 | C18 | 135.9° | 175.0° |
| C14 | C16 | C17 | N25 | 111.9° | 119.9° |
| C14 | C16 | C17 | H16 | 124.4° | 120.1° |
| C14 | C16 | N25 | H16 | 124.9° | 120.0° |
| C16 | C14 | N13 | C9 | 177.7° | 180.0° |
| C14 | C16 | C17 | H17 | 104.0° | 64.9° |
| C14 | C16 | C17 | H17A | 19.2° | 55.0° |
| C14 | C16 | N25 | HN25 | 78.0° | 25.0° |
| N13 | C14 | C16 | C17 | 101.8° | 60.1° |
| N13 | C14 | C16 | N25 | 146.8° | 180.0° |
| C14 | N13 | C9 | C7 | 58.4° | 59.6° |
| C14 | N13 | C12 | H12 | 36.5° | 85.2° |
| C14 | N13 | C12 | H12A | 81.4° | 37.1° |
| N13 | C14 | C16 | H16 | 23.0° | 60.0° |
| C14 | N13 | C9 | H9 | 56.9° | 61.5° |
| O15 | C14 | C16 | C17 | 78.5° | 120.0° |
| O15 | C14 | C16 | N25 | 32.9° | 0.0° |
| O15 | C14 | N13 | C9 | 2.7° | 0.0° |
| O15 | C14 | C16 | H16 | 156.7° | 120.0° |
| C19 | C18 | C17 | H18 | 120.0° | 120.0° |
| C19 | C18 | C17 | H18A | 120.1° | 120.0° |
| C19 | C18 | C17 | C16 | 139.5° | 180.0° |
| C18 | C19 | C24 | H24 | 0.6° | 0.0° |
| C19 | C18 | H18 | H18A | 120.1° | 119.9° |
| C19 | C18 | C17 | H17 | 100.5° | 60.0° |
| C19 | C18 | C17 | H17A | 22.8° | 60.0° |
| C18 | C19 | C20 | H20 | 0.5° | 0.0° |
| C20 | C19 | C18 | C17 | 88.3° | 90.0° |
| C19 | C20 | C21 | H21 | 179.4° | 179.7° |
| C20 | C19 | C24 | H24 | 179.7° | 180.0° |
| C20 | C19 | C18 | H18 | 31.7° | 30.1° |
| C20 | C19 | C18 | H18A | 151.6° | 150.0° |
| C18 | C17 | C16 | H17 | 120.0° | 120.1° |
| C18 | C17 | C16 | H17A | 116.7° | 120.0° |
| C18 | C17 | C16 | N25 | 112.2° | 65.1° |
| C17 | C18 | H18 | H18A | 120.1° | 120.0° |
| C18 | C17 | H17 | H17A | 117.1° | 120.0° |
| C18 | C17 | C16 | H16 | 11.5° | 54.9° |
| C17 | C16 | N25 | H16 | 125.2° | 120.0° |
| C16 | C17 | C18 | H18 | 19.5° | 59.9° |
| C16 | C17 | C18 | H18A | 100.4° | 60.0° |
| C16 | C17 | H17 | H17A | 117.1° | 119.9° |
| C17 | C16 | N25 | HN25 | 31.9° | 95.0° |
| N25 | C16 | C17 | H17 | 7.9° | 55.0° |
| N25 | C16 | C17 | H17A | 131.1° | 175.0° |
| O | C7 | N6 | C9 | 178.5° | 180.0° |
| O | C7 | N6 | C5 | 0.3° | 0.0° |
| O | C7 | C9 | N13 | 34.8° | 0.7° |
| O | C7 | N6 | HN6 | 179.7° | 180.0° |
| O | C7 | C9 | H9 | 155.8° | 120.4° |
| C7 | N6 | C5 | C4 | 137.0° | 85.0° |
| C7 | N6 | C5 | C45 | 104.9° | 155.0° |
| C7 | N6 | C5 | HN6 | 180.0° | 180.0° |
| N6 | C7 | C9 | N13 | 146.7° | 179.3° |
| C7 | N6 | C5 | H5 | 14.2° | 35.0° |
| N6 | C7 | C9 | H9 | 25.7° | 59.6° |
| C9 | C7 | N6 | C5 | 178.8° | 180.0° |
| C7 | C9 | N13 | H9 | 115.3° | 121.1° |
| C7 | C9 | C10 | H10 | 28.4° | 21.1° |
| C7 | C9 | C10 | H10A | 90.3° | 144.5° |
| C9 | C7 | N6 | HN6 | 1.1° | 0.0° |
| C4 | C5 | C45 | N6 | 114.7° | 120.0° |
| C4 | C5 | C45 | H5 | 123.1° | 120.0° |
| C4 | C5 | N6 | H5 | 122.8° | 120.0° |
| C5 | C4 | C3 | H4 | 120.0° | 120.0° |
| C5 | C4 | C3 | H4A | 119.3° | 120.0° |
| C5 | C4 | C3 | C2 | 167.5° | 180.0° |
| C4 | C5 | C45 | O46 | 55.3° | 55.0° |
| C4 | C5 | C45 | C47 | 179.7° | 65.0° |
| C5 | C4 | H4 | H4A | 119.3° | 120.0° |
| C5 | C4 | C3 | H3 | 47.5° | 60.0° |
| C5 | C4 | C3 | H3A | 72.6° | 60.0° |
| C4 | C5 | C45 | H45 | 57.9° | 175.0° |
| C4 | C5 | N6 | HN6 | 43.0° | 95.0° |
| C45 | C5 | N6 | H5 | 119.1° | 120.0° |
| C45 | C5 | C4 | C3 | 166.4° | 175.0° |
| C5 | C45 | O46 | C47 | 121.4° | 119.9° |
| C5 | C45 | O46 | H45 | 116.7° | 120.0° |
| C5 | C45 | C47 | H45 | 117.9° | 120.0° |
| C5 | C45 | C47 | O51 | 84.6° | 105.0° |
| C5 | C45 | C47 | N48 | 92.0° | 74.7° |
| C45 | C5 | C4 | H4 | 73.6° | 64.9° |
| C45 | C5 | C4 | H4A | 47.2° | 55.0° |
| C5 | C45 | O46 | HO46 | 160.5° | 60.0° |
| C45 | C5 | N6 | HN6 | 75.1° | 25.0° |
| N6 | C5 | C4 | C3 | 74.4° | 65.0° |
| N6 | C5 | C45 | O46 | 169.9° | 65.0° |
| N6 | C5 | C45 | C47 | 65.6° | 175.0° |
| N6 | C5 | C4 | H4 | 45.6° | 55.0° |
| N6 | C5 | C4 | H4A | 166.3° | 175.0° |
| N6 | C5 | C45 | H45 | 56.8° | 55.0° |
| C4 | C3 | C2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C2 | H3A | 119.9° | 120.1° |
| C4 | C3 | C2 | C | 164.2° | 180.0° |
| C3 | C4 | C5 | H5 | 47.4° | 55.0° |
| C3 | C4 | H4 | H4A | 119.3° | 120.0° |
| C4 | C3 | H3 | H3A | 119.9° | 120.0° |
| C4 | C3 | C2 | H2 | 44.2° | 60.0° |
| C4 | C3 | C2 | H2A | 74.1° | 60.0° |
| C3 | C2 | C | H2 | 120.0° | 120.0° |
| C3 | C2 | C | H2A | 121.7° | 120.1° |
| C3 | C2 | C | N | 76.9° | 180.0° |
| C2 | C3 | C4 | H4 | 72.5° | 60.0° |
| C2 | C3 | C4 | H4A | 48.2° | 60.0° |
| C2 | C3 | H3 | H3A | 119.9° | 119.9° |
| C3 | C2 | H2 | H2A | 121.9° | 120.0° |
| C3 | C2 | C | H | 43.1° | 60.1° |
| C3 | C2 | C | HA | 163.5° | 60.0° |
| C31 | C30 | C29 | C35 | 179.3° | 179.6° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C31 | C30 | C29 | O28 | 177.3° | 89.9° |
| C31 | C30 | C35 | C34 | 0.7° | 0.0° |
| C30 | C31 | C32 | C33 | 0.3° | 0.6° |
| C31 | C30 | C29 | H29 | 62.8° | 150.1° |
| C31 | C30 | C29 | H29A | 56.9° | 30.0° |
| C31 | C30 | C35 | H35 | 179.3° | 180.0° |
| C30 | C31 | C32 | H32 | 179.8° | 180.0° |
| C29 | C30 | C31 | C32 | 179.7° | 180.0° |
| C30 | C29 | O28 | H29 | 120.0° | 120.0° |
| C30 | C29 | O28 | H29A | 120.4° | 120.0° |
| C29 | C30 | C35 | C34 | 180.0° | 179.7° |
| C29 | C30 | C31 | H31 | 0.3° | 0.1° |
| C30 | C29 | H29 | H29A | 120.5° | 120.0° |
| C29 | C30 | C35 | H35 | 0.0° | 0.3° |
| C35 | C30 | C31 | C32 | 0.5° | 0.3° |
| C35 | C30 | C29 | O28 | 3.5° | 89.7° |
| C30 | C35 | C34 | H35 | 180.0° | 180.0° |
| C30 | C35 | C34 | C33 | 0.3° | 0.0° |
| C35 | C30 | C31 | H31 | 179.5° | 179.7° |
| C35 | C30 | C29 | H29 | 116.5° | 30.3° |
| C35 | C30 | C29 | H29A | 123.9° | 150.3° |
| C30 | C35 | C34 | H34 | 179.7° | 179.9° |
| C31 | C32 | C33 | C34 | 0.7° | 0.6° |
| C31 | C32 | C33 | H32 | 180.0° | 179.4° |
| C31 | C32 | C33 | H33 | 179.3° | 179.8° |
| C2 | C | N | H | 120.0° | 119.9° |
| C2 | C | N | HA | 119.6° | 120.0° |
| C | C2 | C3 | H3 | 75.8° | 60.0° |
| C | C2 | C3 | H3A | 44.4° | 59.9° |
| C | C2 | H2 | H2A | 121.8° | 120.0° |
| C2 | C | H | HA | 119.6° | 120.0° |
| C2 | C | N | HN | 18.0° | 180.0° |
| C2 | C | N | HNA | 138.0° | 56.1° |
| N | C | C2 | H2 | 163.1° | 60.0° |
| N | C | C2 | H2A | 44.8° | 59.9° |
| N | C | H | HA | 119.6° | 120.0° |
| C | N | HN | HNA | 120.0° | 123.9° |
| O46 | C45 | C47 | H45 | 113.7° | 120.0° |
| O46 | C45 | C47 | O51 | 43.8° | 135.0° |
| O46 | C45 | C47 | N48 | 139.6° | 45.3° |
| O46 | C45 | C5 | H5 | 67.8° | 175.0° |
| C45 | C47 | O51 | N48 | 176.7° | 179.7° |
| C45 | C47 | O51 | C50 | 176.7° | 180.0° |
| C45 | C47 | N48 | C49 | 176.5° | 179.8° |
| C47 | C45 | C5 | H5 | 56.6° | 55.0° |
| C47 | C45 | O46 | HO46 | 39.1° | 60.0° |
| C47 | O51 | C50 | C52 | 178.5° | 180.0° |
| C47 | O51 | C50 | C49 | 0.1° | 0.0° |
| O51 | C47 | N48 | C49 | 0.2° | 0.5° |
| O51 | C47 | C45 | H45 | 157.5° | 15.0° |
| N48 | C47 | O51 | C50 | 0.1° | 0.3° |
| C47 | N48 | C49 | C50 | 0.2° | 0.4° |
| C47 | N48 | C49 | C55 | 178.5° | 179.9° |
| N48 | C47 | C45 | H45 | 25.8° | 165.3° |
| O51 | C50 | C52 | C49 | 178.5° | 180.0° |
| O51 | C50 | C52 | C53 | 179.4° | 180.0° |
| O51 | C50 | C49 | C55 | 178.8° | 180.0° |
| O51 | C50 | C49 | N48 | 0.2° | 0.2° |
| O51 | C50 | C52 | H52 | 0.6° | 0.0° |
| C50 | C52 | C53 | H52 | 180.0° | 180.0° |
| C50 | C52 | C53 | C54 | 0.6° | 0.0° |
| C52 | C50 | C49 | C55 | 0.2° | 0.0° |
| C52 | C50 | C49 | N48 | 178.4° | 179.8° |
| C50 | C52 | C53 | H53 | 179.4° | 180.0° |
| C49 | C50 | C52 | C53 | 0.9° | 0.0° |
| C50 | C49 | C55 | C54 | 0.9° | 0.0° |
| C50 | C49 | C55 | N48 | 178.1° | 179.7° |
| C49 | C50 | C52 | H52 | 179.0° | 180.0° |
| C50 | C49 | C55 | H55 | 179.1° | 180.0° |
| C52 | C53 | C54 | H53 | 180.0° | 180.0° |
| C52 | C53 | C54 | C55 | 0.4° | 0.0° |
| C52 | C53 | C54 | H54 | 179.6° | 180.0° |
| C53 | C54 | C55 | H54 | 180.0° | 180.0° |
| C53 | C54 | C55 | C49 | 1.2° | 0.0° |
| C54 | C53 | C52 | H52 | 179.3° | 180.0° |
| C53 | C54 | C55 | H55 | 178.8° | 180.0° |
| C54 | C55 | C49 | H55 | 180.0° | 180.0° |
| C54 | C55 | C49 | N48 | 179.0° | 179.7° |
| C55 | C54 | C53 | H53 | 179.6° | 180.0° |
| C49 | C55 | C54 | H54 | 178.8° | 180.0° |
| N48 | C49 | C55 | H55 | 1.0° | 0.4° |
| N13 | C9 | C10 | H10 | 95.2° | 140.5° |
| N13 | C9 | C10 | H10A | 146.1° | 96.1° |
| C9 | N13 | C12 | H12 | 140.2° | 94.7° |
| C9 | N13 | C12 | H12A | 101.9° | 143.0° |
| C11 | O36 | C37 | C38 | 172.2° | 180.0° |
| O36 | C11 | C10 | H10 | 163.5° | 88.1° |
| O36 | C11 | C10 | H10A | 44.9° | 35.2° |
| O36 | C11 | C12 | H12 | 37.6° | 36.2° |
| O36 | C11 | C12 | H12A | 155.6° | 86.1° |
| C11 | O36 | C37 | H37 | 67.8° | 60.0° |
| C11 | O36 | C37 | H37A | 54.8° | 60.0° |
| O36 | C37 | C38 | H37 | 120.0° | 120.0° |
| O36 | C37 | C38 | H37A | 117.3° | 120.0° |
| O36 | C37 | C38 | C44 | 112.1° | 90.0° |
| O36 | C37 | C38 | C39 | 69.8° | 90.3° |
| C37 | O36 | C11 | H11 | 44.1° | 26.1° |
| O36 | C37 | H37 | H37A | 117.6° | 120.0° |
| C37 | C38 | C44 | C39 | 178.1° | 179.7° |
| C37 | C38 | C44 | C43 | 178.2° | 180.0° |
| C37 | C38 | C39 | C40 | 179.8° | 179.8° |
| C38 | C37 | H37 | H37A | 117.6° | 120.0° |
| C37 | C38 | C44 | H44 | 1.8° | 0.0° |
| C37 | C38 | C39 | H39 | 0.3° | 0.0° |
| C38 | C44 | C43 | H44 | 180.0° | 180.0° |
| C38 | C44 | C43 | C41 | 1.3° | 0.0° |
| C44 | C38 | C39 | C40 | 1.7° | 0.5° |
| C44 | C38 | C37 | H37 | 7.9° | 30.0° |
| C44 | C38 | C37 | H37A | 130.5° | 150.0° |
| C38 | C44 | C43 | H43 | 178.7° | 180.0° |
| C44 | C38 | C39 | H39 | 178.3° | 179.7° |
| C39 | C38 | C44 | C43 | 0.1° | 0.3° |
| C38 | C39 | C40 | C41 | 1.7° | 0.4° |
| C38 | C39 | C40 | H39 | 180.0° | 179.8° |
| C39 | C38 | C37 | H37 | 170.2° | 149.7° |
| C39 | C38 | C37 | H37A | 47.6° | 29.7° |
| C39 | C38 | C44 | H44 | 179.9° | 179.7° |
| C38 | C39 | C40 | H40 | 178.3° | 179.8° |
| C44 | C43 | C41 | H43 | 180.0° | 180.0° |
| C44 | C43 | C41 | CL | 179.7° | 180.0° |
| C44 | C43 | C41 | C40 | 1.3° | 0.1° |
| C43 | C41 | CL | C40 | 178.4° | 179.9° |
| C43 | C41 | C40 | C39 | 0.2° | 0.1° |
| C41 | C43 | C44 | H44 | 178.6° | 180.0° |
| C43 | C41 | CL | HL | 139.8° | 90.0° |
| C43 | C41 | CL | HLA | 19.8° | 150.0° |
| C43 | C41 | CL | HLB | 100.2° | 30.0° |
| C43 | C41 | C40 | H40 | 179.8° | 180.0° |
| CL | C41 | C40 | C39 | 178.2° | 179.8° |
| CL | C41 | C43 | H43 | 0.3° | 0.0° |
| C41 | CL | HL | HLA | 120.0° | 120.0° |
| C41 | CL | HL | HLB | 120.0° | 120.1° |
| C41 | CL | HLA | HLB | 120.0° | 120.0° |
| CL | C41 | C40 | H40 | 1.8° | 0.0° |
| C41 | C40 | C39 | H40 | 180.0° | 179.9° |
| C40 | C41 | C43 | H43 | 178.7° | 179.9° |
| C40 | C41 | CL | HL | 41.7° | 89.9° |
| C40 | C41 | CL | HLA | 161.7° | 30.1° |
| C40 | C41 | CL | HLB | 78.3° | 150.0° |
| C41 | C40 | C39 | H39 | 178.3° | 179.8° |
| O28 | C29 | H29 | H29A | 120.4° | 120.0° |
| C35 | C34 | C33 | H34 | 180.0° | 179.9° |
| C35 | C34 | C33 | C32 | 0.4° | 0.3° |
| C35 | C34 | C33 | H33 | 179.6° | 179.9° |
| C34 | C33 | C32 | H33 | 180.0° | 179.6° |
| C33 | C34 | C35 | H35 | 179.7° | 180.0° |
| C34 | C33 | C32 | H32 | 179.3° | 180.0° |
| C33 | C32 | C31 | H31 | 179.7° | 179.4° |
| C32 | C33 | C34 | H34 | 179.6° | 179.6° |
| H10 | C10 | C9 | H9 | 143.7° | 99.9° |
| H10 | C10 | C11 | H11 | 42.2° | 35.8° |
| H10A | C10 | C9 | H9 | 25.0° | 23.4° |
| H10A | C10 | C11 | H11 | 76.4° | 159.1° |
| H12 | C12 | C11 | H11 | 83.1° | 160.1° |
| H12A | C12 | C11 | H11 | 34.8° | 37.8° |
| H21 | C21 | C22 | H22 | 0.9° | 0.3° |
| H21 | C21 | C20 | H20 | 0.6° | 0.3° |
| H24 | C24 | C23 | H23 | 0.4° | 0.1° |
| H23 | C23 | C22 | H22 | 0.7° | 0.1° |
| H18 | C18 | C17 | H17 | 139.5° | 180.0° |
| H18 | C18 | C17 | H17A | 97.2° | 60.0° |
| H18A | C18 | C17 | H17 | 19.6° | 60.0° |
| H18A | C18 | C17 | H17A | 142.8° | 179.9° |
| H17 | C17 | C16 | H16 | 131.5° | 175.0° |
| H17A | C17 | C16 | H16 | 105.2° | 65.0° |
| H16 | C16 | N25 | HN25 | 157.1° | 145.0° |
| H5 | C5 | C4 | H4 | 167.4° | 175.0° |
| H5 | C5 | C4 | H4A | 71.8° | 65.0° |
| H5 | C5 | C45 | H45 | 179.0° | 65.0° |
| H5 | C5 | N6 | HN6 | 165.8° | 145.0° |
| H4 | C4 | C3 | H3 | 167.5° | 180.0° |
| H4 | C4 | C3 | H3A | 47.4° | 60.1° |
| H4A | C4 | C3 | H3 | 71.8° | 60.0° |
| H4A | C4 | C3 | H3A | 168.1° | 180.0° |
| H3 | C3 | C2 | H2 | 164.2° | 179.9° |
| H3 | C3 | C2 | H2A | 46.0° | 60.1° |
| H3A | C3 | C2 | H2 | 75.6° | 60.0° |
| H3A | C3 | C2 | H2A | 166.1° | 180.0° |
| H31 | C31 | C32 | H32 | 0.2° | 0.0° |
| H2 | C2 | C | H | 76.9° | 180.0° |
| H2 | C2 | C | HA | 43.5° | 60.0° |
| H2A | C2 | C | H | 164.8° | 60.0° |
| H2A | C2 | C | HA | 74.8° | 179.9° |
| H | C | N | HN | 102.0° | 60.0° |
| H | C | N | HNA | 18.0° | 176.1° |
| HA | C | N | HN | 137.6° | 60.0° |
| HA | C | N | HNA | 102.4° | 63.9° |
| HO46 | O46 | C45 | H45 | 82.8° | 180.0° |
| H52 | C52 | C53 | H53 | 0.7° | 0.0° |
| H53 | C53 | C54 | H54 | 0.4° | 0.0° |
| H54 | C54 | C55 | H55 | 1.2° | 0.0° |
| H44 | C44 | C43 | H43 | 1.4° | 0.1° |
| HL | CL | HLA | HLB | 120.0° | 120.0° |
| H40 | C40 | C39 | H39 | 1.7° | 0.1° |
| H35 | C35 | C34 | H34 | 0.3° | 0.1° |
| H34 | C34 | C33 | H33 | 0.4° | 0.0° |
| H33 | C33 | C32 | H32 | 0.7° | 0.4° |
