BD9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | O1 | doub | 1.21Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C27 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.57Å | |
| C27 | C28 | sing | 1.51Å | 1.55Å | |
| C28 | C29 | doub | 1.35Å | 1.33Å | Aromatic |
| C28 | N7 | sing | 1.37Å | 1.35Å | Aromatic |
| C29 | N6 | sing | 1.34Å | 1.33Å | Aromatic |
| N6 | C30 | doub | 1.31Å | 1.32Å | Aromatic |
| C30 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| C13 | O2 | doub | 1.21Å | 1.22Å | |
| C13 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C14 | sing | 1.47Å | 1.50Å | |
| C14 | C31 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C31 | C32 | sing | 1.51Å | 1.55Å | |
| C32 | C33 | doub | 1.35Å | 1.33Å | Aromatic |
| C32 | N9 | sing | 1.34Å | 1.34Å | Aromatic |
| C33 | N8 | sing | 1.37Å | 1.36Å | Aromatic |
| N8 | C34 | sing | 1.35Å | 1.31Å | Aromatic |
| C34 | N9 | doub | 1.30Å | 1.34Å | Aromatic |
| C15 | O3 | doub | 1.21Å | 1.24Å | |
| C15 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C16 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | C38 | sing | 1.51Å | 1.55Å | |
| C38 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C35 | doub | 1.39Å | 1.40Å | Aromatic |
| C35 | O5 | sing | 1.36Å | 1.36Å | |
| C35 | C40 | sing | 1.39Å | 1.40Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | O4 | doub | 1.21Å | 1.21Å | |
| C18 | N4 | sing | 1.35Å | 1.35Å | |
| N4 | C19 | sing | 1.47Å | 1.49Å | |
| N4 | C20 | sing | 1.46Å | 1.48Å | |
| C20 | C21 | sing | 1.53Å | 1.57Å | |
| C21 | C24 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| C24 | N5 | sing | 1.32Å | 1.36Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 117.2° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| C10 | C11 | H11A | 109.5° | 109.4° |
| C10 | C11 | H11B | 109.5° | 109.5° |
| C11 | C10 | H10 | 107.0° | 109.5° |
| C11 | C10 | H10A | 105.2° | 109.4° |
| C10 | C9 | C1 | 118.5° | 109.5° |
| C9 | C10 | H10 | 106.9° | 109.5° |
| C9 | C10 | H10A | 105.2° | 109.5° |
| C10 | C9 | H9 | 106.6° | 109.5° |
| C10 | C9 | H9A | 104.4° | 109.5° |
| C9 | C1 | C2 | 109.3° | 109.5° |
| C1 | C9 | H9 | 106.5° | 109.5° |
| C1 | C9 | H9A | 104.5° | 109.4° |
| C9 | C1 | H1 | 109.5° | 109.4° |
| C9 | C1 | H1A | 109.6° | 109.4° |
| C1 | C2 | C3 | 114.1° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| C1 | C2 | H2A | 106.9° | 109.5° |
| C2 | C3 | C4 | 112.7° | 109.5° |
| C3 | C2 | H2 | 108.0° | 109.5° |
| C3 | C2 | H2A | 106.9° | 109.4° |
| C2 | C3 | H3 | 108.4° | 109.4° |
| C2 | C3 | H3A | 107.7° | 109.4° |
| C3 | C4 | C5 | 115.5° | 109.4° |
| C4 | C3 | H3 | 108.4° | 109.5° |
| C4 | C3 | H3A | 107.7° | 109.5° |
| C3 | C4 | H4 | 107.5° | 109.5° |
| C3 | C4 | H4A | 106.1° | 109.5° |
| C4 | C5 | C6 | 109.5° | 109.4° |
| C5 | C4 | H4 | 107.5° | 109.4° |
| C5 | C4 | H4A | 106.1° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H5A | 109.5° | 109.5° |
| C5 | C6 | C7 | 115.8° | 109.5° |
| C6 | C5 | H5 | 109.5° | 109.5° |
| C6 | C5 | H5A | 109.5° | 109.5° |
| C5 | C6 | H6 | 107.4° | 109.5° |
| C5 | C6 | H6A | 106.0° | 109.5° |
| C6 | C7 | C8 | 102.7° | 109.5° |
| C7 | C6 | H6 | 107.4° | 109.4° |
| C7 | C6 | H6A | 105.9° | 109.5° |
| C6 | C7 | H7 | 111.8° | 109.4° |
| C6 | C7 | H7A | 113.2° | 109.5° |
| C7 | C8 | O1 | 117.6° | 120.0° |
| C7 | C8 | N1 | 116.5° | 120.0° |
| C8 | C7 | H7 | 111.8° | 109.5° |
| C8 | C7 | H7A | 113.2° | 109.5° |
| O1 | C8 | N1 | 126.0° | 120.0° |
| C8 | N1 | C12 | 126.6° | 120.0° |
| C8 | N1 | HN1 | 116.7° | 120.0° |
| N1 | C12 | C27 | 119.0° | 109.5° |
| N1 | C12 | C13 | 103.4° | 109.5° |
| C12 | N1 | HN1 | 116.7° | 120.0° |
| N1 | C12 | H12 | 112.4° | 109.5° |
| C27 | C12 | C13 | 120.4° | 109.5° |
| C12 | C27 | C28 | 113.8° | 109.5° |
| C27 | C12 | H12 | 90.7° | 109.4° |
| C12 | C27 | H27 | 108.1° | 109.5° |
| C12 | C27 | H27A | 107.1° | 109.5° |
| C12 | C13 | O2 | 114.0° | 120.0° |
| C12 | C13 | N2 | 124.9° | 120.0° |
| C13 | C12 | H12 | 110.5° | 109.5° |
| C27 | C28 | C29 | 126.9° | 126.6° |
| C27 | C28 | N7 | 126.6° | 126.6° |
| C28 | C27 | H27 | 108.0° | 109.4° |
| C28 | C27 | H27A | 107.1° | 109.4° |
| C29 | C28 | N7 | 106.6° | 106.8° |
| C28 | C29 | N6 | 108.2° | 108.0° |
| C28 | C29 | H29 | 125.9° | 126.0° |
| C28 | N7 | C30 | 109.1° | 107.2° |
| C28 | N7 | HN7 | 125.4° | 126.4° |
| C29 | N6 | C30 | 109.5° | 109.3° |
| N6 | C29 | H29 | 125.9° | 126.0° |
| N6 | C30 | N7 | 106.6° | 108.7° |
| N6 | C30 | H30 | 126.7° | 125.6° |
| N7 | C30 | H30 | 126.7° | 125.7° |
| C30 | N7 | HN7 | 125.4° | 126.4° |
| O2 | C13 | N2 | 121.1° | 120.0° |
| C13 | N2 | C14 | 119.8° | 120.0° |
| C13 | N2 | HN2 | 120.1° | 120.0° |
| N2 | C14 | C31 | 109.8° | 109.5° |
| N2 | C14 | C15 | 113.5° | 109.4° |
| C14 | N2 | HN2 | 120.1° | 120.0° |
| N2 | C14 | H14 | 106.7° | 109.4° |
| C31 | C14 | C15 | 110.3° | 109.5° |
| C14 | C31 | C32 | 109.8° | 109.5° |
| C31 | C14 | H14 | 110.2° | 109.5° |
| C14 | C31 | H31 | 109.3° | 109.5° |
| C14 | C31 | H31A | 109.3° | 109.4° |
| C14 | C15 | O3 | 118.1° | 120.0° |
| C14 | C15 | N3 | 114.8° | 120.0° |
| C15 | C14 | H14 | 106.2° | 109.5° |
| C31 | C32 | C33 | 128.8° | 126.0° |
| C31 | C32 | N9 | 126.0° | 126.0° |
| C32 | C31 | H31 | 109.4° | 109.5° |
| C32 | C31 | H31A | 109.3° | 109.5° |
| C33 | C32 | N9 | 105.2° | 108.0° |
| C32 | C33 | N8 | 109.2° | 106.8° |
| C32 | C33 | H33 | 125.4° | 126.6° |
| C32 | N9 | C34 | 110.8° | 109.2° |
| C33 | N8 | C34 | 108.2° | 107.2° |
| N8 | C33 | H33 | 125.4° | 126.6° |
| C33 | N8 | HN8 | 125.9° | 126.4° |
| N8 | C34 | N9 | 106.6° | 108.7° |
| C34 | N8 | HN8 | 125.9° | 126.4° |
| N8 | C34 | H34 | 126.7° | 125.6° |
| N9 | C34 | H34 | 126.7° | 125.6° |
| O3 | C15 | N3 | 127.1° | 120.0° |
| C15 | N3 | C16 | 123.4° | 120.0° |
| C15 | N3 | HN3 | 118.3° | 120.0° |
| N3 | C16 | C17 | 110.9° | 109.5° |
| N3 | C16 | C18 | 109.6° | 109.4° |
| C16 | N3 | HN3 | 118.3° | 120.0° |
| N3 | C16 | H16 | 107.1° | 109.5° |
| C17 | C16 | C18 | 105.1° | 109.5° |
| C16 | C17 | C38 | 119.3° | 109.5° |
| C17 | C16 | H16 | 111.4° | 109.5° |
| C16 | C17 | H17 | 106.3° | 109.4° |
| C16 | C17 | H17A | 104.0° | 109.4° |
| C16 | C18 | O4 | 115.1° | 120.1° |
| C16 | C18 | N4 | 120.8° | 120.0° |
| C18 | C16 | H16 | 112.7° | 109.4° |
| C17 | C38 | C37 | 119.1° | 120.0° |
| C17 | C38 | C39 | 121.2° | 119.9° |
| C38 | C17 | H17 | 106.3° | 109.5° |
| C38 | C17 | H17A | 104.0° | 109.5° |
| C37 | C38 | C39 | 119.6° | 120.1° |
| C38 | C37 | C36 | 120.0° | 120.1° |
| C38 | C37 | H37 | 120.0° | 120.0° |
| C38 | C39 | C40 | 120.5° | 120.0° |
| C38 | C39 | H39 | 119.7° | 120.0° |
| C37 | C36 | C35 | 120.6° | 119.9° |
| C36 | C37 | H37 | 120.0° | 120.0° |
| C37 | C36 | H36 | 119.7° | 120.1° |
| C36 | C35 | O5 | 119.8° | 120.1° |
| C36 | C35 | C40 | 119.1° | 119.9° |
| C35 | C36 | H36 | 119.7° | 120.0° |
| O5 | C35 | C40 | 121.1° | 120.1° |
| C35 | O5 | HO5 | 109.5° | 114.0° |
| C35 | C40 | C39 | 120.0° | 120.0° |
| C35 | C40 | H40 | 120.0° | 120.0° |
| C39 | C40 | H40 | 120.0° | 120.0° |
| C40 | C39 | H39 | 119.7° | 120.0° |
| O4 | C18 | N4 | 124.1° | 120.0° |
| C18 | N4 | C19 | 115.7° | 120.0° |
| C18 | N4 | C20 | 124.6° | 120.0° |
| C19 | N4 | C20 | 119.7° | 120.0° |
| N4 | C19 | H19 | 109.5° | 109.5° |
| N4 | C19 | H19A | 109.5° | 109.5° |
| N4 | C19 | H19B | 109.4° | 109.5° |
| N4 | C20 | C21 | 109.5° | 109.5° |
| N4 | C20 | H20 | 109.4° | 109.5° |
| N4 | C20 | H20A | 109.4° | 109.4° |
| C20 | C21 | C24 | 109.6° | 109.5° |
| C21 | C20 | H20 | 109.4° | 109.5° |
| C21 | C20 | H20A | 109.4° | 109.5° |
| C20 | C21 | H21 | 109.4° | 109.5° |
| C20 | C21 | H21A | 109.4° | 109.4° |
| C21 | C24 | C25 | 119.3° | 119.6° |
| C21 | C24 | N5 | 120.5° | 119.6° |
| C24 | C21 | H21 | 109.4° | 109.5° |
| C24 | C21 | H21A | 109.4° | 109.5° |
| C25 | C24 | N5 | 120.1° | 120.8° |
| C24 | C25 | C26 | 120.1° | 119.2° |
| C24 | C25 | H25 | 119.9° | 120.4° |
| C24 | N5 | C23 | 122.3° | 121.7° |
| C25 | C26 | C22 | 117.7° | 118.4° |
| C26 | C25 | H25 | 120.0° | 120.4° |
| C25 | C26 | H26 | 121.1° | 120.8° |
| C26 | C22 | C23 | 120.2° | 119.2° |
| C22 | C26 | H26 | 121.1° | 120.8° |
| C26 | C22 | H22 | 119.9° | 120.4° |
| C22 | C23 | N5 | 119.5° | 120.8° |
| C23 | C22 | H22 | 119.9° | 120.4° |
| C22 | C23 | H23 | 120.3° | 119.7° |
| N5 | C23 | H23 | 120.3° | 119.6° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H10 | C10 | H10A | 115.8° | 109.5° |
| H9 | C9 | H9A | 116.9° | 109.4° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H2 | C2 | H2A | 113.1° | 109.5° |
| H3 | C3 | H3A | 112.0° | 109.5° |
| H4 | C4 | H4A | 114.3° | 109.5° |
| H5 | C5 | H5A | 109.4° | 109.5° |
| H6 | C6 | H6A | 114.6° | 109.5° |
| H7 | C7 | H7A | 104.4° | 109.5° |
| H27 | C27 | H27A | 112.9° | 109.5° |
| H31 | C31 | H31A | 109.8° | 109.4° |
| H17 | C17 | H17A | 117.5° | 109.4° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.4° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H10 | 120.0° | 120.0° |
| C11 | C10 | C9 | H10A | 116.4° | 119.9° |
| C11 | C10 | C9 | C1 | 23.5° | 180.0° |
| C10 | C11 | H11 | H11A | 120.0° | 119.9° |
| C10 | C11 | H11 | H11B | 120.0° | 120.0° |
| C10 | C11 | H11A | H11B | 120.0° | 120.0° |
| C11 | C10 | H10 | H10A | 116.8° | 120.0° |
| C11 | C10 | C9 | H9 | 96.5° | 60.0° |
| C11 | C10 | C9 | H9A | 139.2° | 60.0° |
| C10 | C9 | C1 | H9 | 120.0° | 120.1° |
| C10 | C9 | C1 | H9A | 115.7° | 120.0° |
| C10 | C9 | C1 | C2 | 144.4° | 180.0° |
| C9 | C10 | C11 | H11 | 82.0° | 180.0° |
| C9 | C10 | C11 | H11A | 38.0° | 60.1° |
| C9 | C10 | C11 | H11B | 158.0° | 59.9° |
| C9 | C10 | H10 | H10A | 116.8° | 120.0° |
| C10 | C9 | H9 | H9A | 116.3° | 120.0° |
| C10 | C9 | C1 | H1 | 95.6° | 60.0° |
| C10 | C9 | C1 | H1A | 24.4° | 60.0° |
| C9 | C1 | C2 | H1 | 120.0° | 120.0° |
| C9 | C1 | C2 | H1A | 120.1° | 120.0° |
| C9 | C1 | C2 | C3 | 155.2° | 180.0° |
| C1 | C9 | C10 | H10 | 143.5° | 60.0° |
| C1 | C9 | C10 | H10A | 92.9° | 60.1° |
| C1 | C9 | H9 | H9A | 116.3° | 119.9° |
| C9 | C1 | H1 | H1A | 120.1° | 119.9° |
| C9 | C1 | C2 | H2 | 84.8° | 60.0° |
| C9 | C1 | C2 | H2A | 37.3° | 60.1° |
| C1 | C2 | C3 | H2 | 120.0° | 120.1° |
| C1 | C2 | C3 | H2A | 118.0° | 120.0° |
| C1 | C2 | C3 | C4 | 119.7° | 180.0° |
| C2 | C1 | C9 | H9 | 24.4° | 59.9° |
| C2 | C1 | C9 | H9A | 99.9° | 60.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 118.1° | 120.0° |
| C1 | C2 | C3 | H3 | 120.3° | 60.0° |
| C1 | C2 | C3 | H3A | 1.1° | 60.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 118.6° | 120.0° |
| C2 | C3 | C4 | C5 | 19.2° | 180.0° |
| C3 | C2 | C1 | H1 | 35.3° | 60.0° |
| C3 | C2 | C1 | H1A | 84.7° | 60.0° |
| C3 | C2 | H2 | H2A | 118.1° | 119.9° |
| C2 | C3 | H3 | H3A | 118.7° | 119.9° |
| C2 | C3 | C4 | H4 | 100.8° | 60.0° |
| C2 | C3 | C4 | H4A | 136.5° | 60.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 117.3° | 120.0° |
| C3 | C4 | C5 | C6 | 177.6° | 180.0° |
| C4 | C3 | C2 | H2 | 0.3° | 60.0° |
| C4 | C3 | C2 | H2A | 122.4° | 60.0° |
| C4 | C3 | H3 | H3A | 118.7° | 120.1° |
| C3 | C4 | H4 | H4A | 117.5° | 120.1° |
| C3 | C4 | C5 | H5 | 57.6° | 60.0° |
| C3 | C4 | C5 | H5A | 62.3° | 60.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 152.2° | 180.0° |
| C5 | C4 | C3 | H3 | 139.2° | 60.1° |
| C5 | C4 | C3 | H3A | 99.4° | 60.0° |
| C5 | C4 | H4 | H4A | 117.5° | 120.0° |
| C4 | C5 | H5 | H5A | 120.0° | 120.0° |
| C4 | C5 | C6 | H6 | 32.2° | 60.1° |
| C4 | C5 | C6 | H6A | 90.7° | 60.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 117.1° | 120.1° |
| C5 | C6 | C7 | C8 | 143.3° | 180.0° |
| C6 | C5 | C4 | H4 | 62.3° | 60.0° |
| C6 | C5 | C4 | H4A | 60.4° | 60.0° |
| C6 | C5 | H5 | H5A | 120.0° | 120.1° |
| C5 | C6 | H6 | H6A | 117.4° | 120.1° |
| C5 | C6 | C7 | H7 | 23.3° | 60.0° |
| C5 | C6 | C7 | H7A | 94.2° | 59.9° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 122.4° | 120.0° |
| C6 | C7 | C8 | O1 | 56.4° | 0.0° |
| C6 | C7 | C8 | N1 | 123.8° | 179.9° |
| C7 | C6 | C5 | H5 | 87.8° | 60.0° |
| C7 | C6 | C5 | H5A | 32.2° | 60.0° |
| C7 | C6 | H6 | H6A | 117.4° | 120.0° |
| C6 | C7 | H7 | H7A | 122.8° | 120.0° |
| C7 | C8 | O1 | N1 | 179.7° | 179.9° |
| C7 | C8 | N1 | C12 | 175.8° | 180.0° |
| C8 | C7 | C6 | H6 | 96.7° | 60.0° |
| C8 | C7 | C6 | H6A | 26.2° | 60.0° |
| C8 | C7 | H7 | H7A | 122.8° | 120.0° |
| C7 | C8 | N1 | HN1 | 4.2° | 0.0° |
| O1 | C8 | N1 | C12 | 4.5° | 0.1° |
| O1 | C8 | C7 | H7 | 176.4° | 119.9° |
| O1 | C8 | C7 | H7A | 66.0° | 120.1° |
| O1 | C8 | N1 | HN1 | 175.5° | 179.9° |
| C8 | N1 | C12 | HN1 | 180.0° | 180.0° |
| C8 | N1 | C12 | C27 | 68.0° | 85.0° |
| C8 | N1 | C12 | C13 | 68.7° | 155.0° |
| N1 | C8 | C7 | H7 | 3.8° | 60.0° |
| N1 | C8 | C7 | H7A | 113.7° | 60.0° |
| C8 | N1 | C12 | H12 | 172.1° | 34.9° |
| N1 | C12 | C27 | C13 | 129.3° | 120.0° |
| N1 | C12 | C27 | H12 | 116.2° | 120.0° |
| N1 | C12 | C13 | H12 | 120.5° | 120.0° |
| N1 | C12 | C27 | C28 | 177.1° | 65.0° |
| N1 | C12 | C13 | O2 | 32.2° | 0.0° |
| N1 | C12 | C13 | N2 | 147.5° | 179.9° |
| N1 | C12 | C27 | H27 | 57.1° | 55.0° |
| N1 | C12 | C27 | H27A | 64.8° | 175.0° |
| C27 | C12 | C13 | H12 | 103.6° | 120.0° |
| C12 | C27 | C28 | H27 | 120.0° | 120.0° |
| C12 | C27 | C28 | H27A | 118.1° | 120.0° |
| C12 | C27 | C28 | C29 | 55.3° | 85.0° |
| C12 | C27 | C28 | N7 | 123.5° | 95.2° |
| C27 | C12 | C13 | O2 | 168.1° | 120.0° |
| C27 | C12 | C13 | N2 | 11.6° | 59.9° |
| C27 | C12 | N1 | HN1 | 112.0° | 95.0° |
| C12 | C27 | H27 | H27A | 118.2° | 120.1° |
| C13 | C12 | C27 | C28 | 53.6° | 175.0° |
| C12 | C13 | O2 | N2 | 179.8° | 179.9° |
| C12 | C13 | N2 | C14 | 175.7° | 180.0° |
| C13 | C12 | N1 | HN1 | 111.3° | 25.0° |
| C13 | C12 | C27 | H27 | 173.6° | 65.0° |
| C13 | C12 | C27 | H27A | 64.5° | 55.0° |
| C12 | C13 | N2 | HN2 | 4.4° | 0.1° |
| C27 | C28 | C29 | N7 | 179.0° | 179.8° |
| C27 | C28 | C29 | N6 | 179.9° | 180.0° |
| C27 | C28 | N7 | C30 | 179.6° | 179.9° |
| C28 | C27 | C12 | H12 | 60.9° | 55.0° |
| C28 | C27 | H27 | H27A | 118.3° | 119.9° |
| C27 | C28 | C29 | H29 | 0.1° | 0.0° |
| C27 | C28 | N7 | HN7 | 0.4° | 0.0° |
| C28 | C29 | N6 | H29 | 180.0° | 180.0° |
| C28 | C29 | N6 | C30 | 0.9° | 0.0° |
| C29 | C28 | N7 | C30 | 0.5° | 0.4° |
| C29 | C28 | C27 | H27 | 64.7° | 35.0° |
| C29 | C28 | C27 | H27A | 173.4° | 155.0° |
| C29 | C28 | N7 | HN7 | 179.5° | 179.7° |
| N7 | C28 | C29 | N6 | 0.8° | 0.2° |
| C28 | N7 | C30 | N6 | 0.0° | 0.4° |
| C28 | N7 | C30 | HN7 | 180.0° | 179.9° |
| N7 | C28 | C27 | H27 | 116.5° | 144.7° |
| N7 | C28 | C27 | H27A | 5.5° | 24.8° |
| N7 | C28 | C29 | H29 | 179.2° | 179.8° |
| C28 | N7 | C30 | H30 | 180.0° | 179.9° |
| C29 | N6 | C30 | N7 | 0.5° | 0.3° |
| C29 | N6 | C30 | H30 | 179.5° | 180.0° |
| N6 | C30 | N7 | H30 | 180.0° | 179.7° |
| C30 | N6 | C29 | H29 | 179.1° | 180.0° |
| N6 | C30 | N7 | HN7 | 180.0° | 179.7° |
| O2 | C13 | N2 | C14 | 4.6° | 0.1° |
| O2 | C13 | C12 | H12 | 88.2° | 120.1° |
| O2 | C13 | N2 | HN2 | 175.4° | 180.0° |
| C13 | N2 | C14 | HN2 | 180.0° | 179.9° |
| C13 | N2 | C14 | C31 | 160.6° | 84.9° |
| C13 | N2 | C14 | C15 | 75.6° | 155.1° |
| N2 | C13 | C12 | H12 | 92.0° | 60.0° |
| C13 | N2 | C14 | H14 | 41.1° | 35.1° |
| N2 | C14 | C31 | C15 | 125.8° | 120.0° |
| N2 | C14 | C31 | H14 | 117.3° | 120.0° |
| N2 | C14 | C15 | H14 | 117.0° | 119.9° |
| N2 | C14 | C31 | C32 | 58.7° | 65.0° |
| N2 | C14 | C15 | O3 | 50.7° | 0.0° |
| N2 | C14 | C15 | N3 | 127.6° | 180.0° |
| N2 | C14 | C31 | H31 | 61.3° | 55.0° |
| N2 | C14 | C31 | H31A | 178.5° | 175.0° |
| C31 | C14 | C15 | H14 | 119.4° | 120.1° |
| C14 | C31 | C32 | H31 | 120.0° | 120.1° |
| C14 | C31 | C32 | H31A | 119.8° | 120.0° |
| C14 | C31 | C32 | C33 | 6.8° | 125.1° |
| C14 | C31 | C32 | N9 | 172.0° | 55.2° |
| C31 | C14 | C15 | O3 | 73.0° | 120.0° |
| C31 | C14 | C15 | N3 | 108.8° | 60.0° |
| C31 | C14 | N2 | HN2 | 19.5° | 94.9° |
| C14 | C31 | H31 | H31A | 119.8° | 120.0° |
| C15 | C14 | C31 | C32 | 175.6° | 175.0° |
| C14 | C15 | O3 | N3 | 178.0° | 180.0° |
| C14 | C15 | N3 | C16 | 179.2° | 180.0° |
| C15 | C14 | N2 | HN2 | 104.4° | 25.1° |
| C15 | C14 | C31 | H31 | 64.4° | 64.9° |
| C15 | C14 | C31 | H31A | 55.7° | 55.0° |
| C14 | C15 | N3 | HN3 | 0.8° | 0.0° |
| C31 | C32 | C33 | N9 | 179.0° | 179.7° |
| C31 | C32 | C33 | N8 | 178.8° | 180.0° |
| C31 | C32 | N9 | C34 | 179.6° | 179.9° |
| C32 | C31 | C14 | H14 | 58.6° | 54.9° |
| C32 | C31 | H31 | H31A | 119.9° | 120.0° |
| C31 | C32 | C33 | H33 | 1.1° | 0.1° |
| C32 | C33 | N8 | H33 | 180.0° | 179.9° |
| C32 | C33 | N8 | C34 | 0.8° | 0.0° |
| C33 | C32 | N9 | C34 | 0.6° | 0.4° |
| C33 | C32 | C31 | H31 | 126.8° | 5.0° |
| C33 | C32 | C31 | H31A | 113.0° | 115.0° |
| C32 | C33 | N8 | HN8 | 179.1° | 180.0° |
| N9 | C32 | C33 | N8 | 0.2° | 0.2° |
| C32 | N9 | C34 | N8 | 1.1° | 0.4° |
| N9 | C32 | C31 | H31 | 52.0° | 175.3° |
| N9 | C32 | C31 | H31A | 68.2° | 64.7° |
| N9 | C32 | C33 | H33 | 179.9° | 179.9° |
| C32 | N9 | C34 | H34 | 178.9° | 179.9° |
| C33 | N8 | C34 | HN8 | 180.0° | 180.0° |
| C33 | N8 | C34 | N9 | 1.2° | 0.2° |
| C33 | N8 | C34 | H34 | 178.8° | 180.0° |
| N8 | C34 | N9 | H34 | 180.0° | 179.8° |
| C34 | N8 | C33 | H33 | 179.2° | 179.9° |
| N9 | C34 | N8 | HN8 | 178.8° | 179.8° |
| O3 | C15 | N3 | C16 | 2.8° | 0.0° |
| O3 | C15 | C14 | H14 | 167.6° | 120.0° |
| O3 | C15 | N3 | HN3 | 177.2° | 180.0° |
| C15 | N3 | C16 | HN3 | 180.0° | 180.0° |
| C15 | N3 | C16 | C17 | 95.5° | 85.0° |
| C15 | N3 | C16 | C18 | 148.9° | 155.0° |
| N3 | C15 | C14 | H14 | 10.6° | 60.0° |
| C15 | N3 | C16 | H16 | 26.3° | 35.0° |
| N3 | C16 | C17 | C18 | 118.4° | 120.0° |
| N3 | C16 | C17 | H16 | 119.2° | 120.0° |
| N3 | C16 | C18 | H16 | 119.2° | 119.9° |
| N3 | C16 | C17 | C38 | 79.1° | 65.0° |
| N3 | C16 | C18 | O4 | 25.7° | 0.1° |
| N3 | C16 | C18 | N4 | 154.5° | 180.0° |
| N3 | C16 | C17 | H17 | 160.9° | 55.0° |
| N3 | C16 | C17 | H17A | 36.2° | 174.9° |
| C17 | C16 | C18 | H16 | 121.5° | 120.0° |
| C16 | C17 | C38 | H17 | 120.0° | 120.0° |
| C16 | C17 | C38 | H17A | 115.3° | 120.0° |
| C16 | C17 | C38 | C37 | 86.5° | 90.0° |
| C16 | C17 | C38 | C39 | 96.6° | 90.3° |
| C17 | C16 | C18 | O4 | 93.6° | 120.0° |
| C17 | C16 | C18 | N4 | 86.2° | 60.0° |
| C17 | C16 | N3 | HN3 | 84.5° | 95.1° |
| C16 | C17 | H17 | H17A | 115.9° | 119.9° |
| C18 | C16 | C17 | C38 | 39.3° | 175.0° |
| C16 | C18 | O4 | N4 | 179.8° | 179.9° |
| C16 | C18 | N4 | C19 | 180.0° | 0.1° |
| C16 | C18 | N4 | C20 | 3.2° | 180.0° |
| C18 | C16 | N3 | HN3 | 31.1° | 25.0° |
| C18 | C16 | C17 | H17 | 80.7° | 65.0° |
| C18 | C16 | C17 | H17A | 154.6° | 54.9° |
| C17 | C38 | C37 | C39 | 177.0° | 179.6° |
| C17 | C38 | C37 | C36 | 178.8° | 180.0° |
| C17 | C38 | C39 | C40 | 178.3° | 179.7° |
| C38 | C17 | C16 | H16 | 161.6° | 55.0° |
| C38 | C17 | H17 | H17A | 116.0° | 120.1° |
| C17 | C38 | C37 | H37 | 1.2° | 0.1° |
| C17 | C38 | C39 | H39 | 1.7° | 0.1° |
| C38 | C37 | C36 | H37 | 180.0° | 179.9° |
| C38 | C37 | C36 | C35 | 1.4° | 0.1° |
| C37 | C38 | C39 | C40 | 1.4° | 0.6° |
| C37 | C38 | C17 | H17 | 153.5° | 29.9° |
| C37 | C38 | C17 | H17A | 28.8° | 150.0° |
| C38 | C37 | C36 | H36 | 178.6° | 179.9° |
| C37 | C38 | C39 | H39 | 178.6° | 179.7° |
| C39 | C38 | C37 | C36 | 1.9° | 0.4° |
| C38 | C39 | C40 | C35 | 0.4° | 0.6° |
| C38 | C39 | C40 | H39 | 180.0° | 179.6° |
| C39 | C38 | C17 | H17 | 23.4° | 149.7° |
| C39 | C38 | C17 | H17A | 148.1° | 29.7° |
| C39 | C38 | C37 | H37 | 178.1° | 179.7° |
| C38 | C39 | C40 | H40 | 179.6° | 179.7° |
| C37 | C36 | C35 | H36 | 180.0° | 180.0° |
| C37 | C36 | C35 | O5 | 179.5° | 180.0° |
| C37 | C36 | C35 | C40 | 0.4° | 0.0° |
| C36 | C35 | O5 | C40 | 179.8° | 180.0° |
| C36 | C35 | C40 | C39 | 0.1° | 0.3° |
| C35 | C36 | C37 | H37 | 178.6° | 180.0° |
| C36 | C35 | O5 | HO5 | 133.5° | 90.0° |
| C36 | C35 | C40 | H40 | 179.9° | 180.0° |
| O5 | C35 | C40 | C39 | 180.0° | 179.7° |
| O5 | C35 | C36 | H36 | 0.6° | 0.0° |
| O5 | C35 | C40 | H40 | 0.1° | 0.0° |
| C35 | C40 | C39 | H40 | 180.0° | 179.7° |
| C40 | C35 | C36 | H36 | 179.6° | 180.0° |
| C40 | C35 | O5 | HO5 | 46.7° | 90.0° |
| C35 | C40 | C39 | H39 | 179.6° | 179.7° |
| O4 | C18 | N4 | C19 | 0.2° | 180.0° |
| O4 | C18 | N4 | C20 | 177.0° | 0.0° |
| O4 | C18 | C16 | H16 | 144.8° | 120.0° |
| C18 | N4 | C19 | C20 | 177.0° | 179.9° |
| C18 | N4 | C20 | C21 | 110.5° | 90.0° |
| N4 | C18 | C16 | H16 | 35.4° | 60.1° |
| C18 | N4 | C19 | H19 | 96.6° | 90.0° |
| C18 | N4 | C19 | H19A | 143.4° | 150.0° |
| C18 | N4 | C19 | H19B | 23.4° | 29.9° |
| C18 | N4 | C20 | H20 | 9.5° | 150.0° |
| C18 | N4 | C20 | H20A | 129.6° | 30.0° |
| C19 | N4 | C20 | C21 | 66.2° | 90.0° |
| N4 | C19 | H19 | H19A | 120.0° | 120.0° |
| N4 | C19 | H19 | H19B | 120.0° | 120.0° |
| N4 | C19 | H19A | H19B | 120.0° | 120.1° |
| C19 | N4 | C20 | H20 | 173.8° | 30.0° |
| C19 | N4 | C20 | H20A | 53.8° | 150.1° |
| N4 | C20 | C21 | H20 | 120.0° | 120.0° |
| N4 | C20 | C21 | H20A | 120.0° | 120.0° |
| N4 | C20 | C21 | C24 | 59.9° | 180.0° |
| C20 | N4 | C19 | H19 | 80.4° | 90.0° |
| C20 | N4 | C19 | H19A | 39.6° | 30.0° |
| C20 | N4 | C19 | H19B | 159.6° | 150.0° |
| N4 | C20 | H20 | H20A | 120.0° | 120.0° |
| N4 | C20 | C21 | H21 | 179.9° | 60.0° |
| N4 | C20 | C21 | H21A | 60.1° | 60.0° |
| C20 | C21 | C24 | H21 | 120.0° | 120.0° |
| C20 | C21 | C24 | H21A | 120.0° | 120.0° |
| C20 | C21 | C24 | C25 | 66.7° | 125.0° |
| C20 | C21 | C24 | N5 | 110.0° | 55.2° |
| C21 | C20 | H20 | H20A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21A | 120.0° | 120.0° |
| C21 | C24 | C25 | N5 | 176.8° | 179.8° |
| C21 | C24 | C25 | C26 | 178.6° | 180.0° |
| C21 | C24 | N5 | C23 | 178.4° | 179.7° |
| C24 | C21 | C20 | H20 | 60.1° | 60.0° |
| C24 | C21 | C20 | H20A | 179.8° | 60.0° |
| C24 | C21 | H21 | H21A | 119.9° | 120.0° |
| C21 | C24 | C25 | H25 | 1.4° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C22 | 2.1° | 0.0° |
| C25 | C24 | N5 | C23 | 1.6° | 0.5° |
| C25 | C24 | C21 | H21 | 53.3° | 5.0° |
| C25 | C24 | C21 | H21A | 173.3° | 115.0° |
| C24 | C25 | C26 | H26 | 177.9° | 180.0° |
| N5 | C24 | C25 | C26 | 1.8° | 0.3° |
| C24 | N5 | C23 | C22 | 1.7° | 0.5° |
| N5 | C24 | C21 | H21 | 130.0° | 175.2° |
| N5 | C24 | C21 | H21A | 9.9° | 64.8° |
| N5 | C24 | C25 | H25 | 178.2° | 179.8° |
| C24 | N5 | C23 | H23 | 178.3° | 179.7° |
| C25 | C26 | C22 | H26 | 180.0° | 180.0° |
| C25 | C26 | C22 | C23 | 2.3° | 0.0° |
| C25 | C26 | C22 | H22 | 177.7° | 179.9° |
| C26 | C22 | C23 | H22 | 180.0° | 179.9° |
| C26 | C22 | C23 | N5 | 2.1° | 0.2° |
| C22 | C26 | C25 | H25 | 177.9° | 180.0° |
| C26 | C22 | C23 | H23 | 177.9° | 180.0° |
| C22 | C23 | N5 | H23 | 180.0° | 179.8° |
| C23 | C22 | C26 | H26 | 177.8° | 180.0° |
| N5 | C23 | C22 | H22 | 177.9° | 179.7° |
| H11 | C11 | H11A | H11B | 120.0° | 120.1° |
| H11 | C11 | C10 | H10 | 38.0° | 60.0° |
| H11 | C11 | C10 | H10A | 161.6° | 60.0° |
| H11A | C11 | C10 | H10 | 158.0° | 60.0° |
| H11A | C11 | C10 | H10A | 78.4° | 180.0° |
| H11B | C11 | C10 | H10 | 82.0° | 180.0° |
| H11B | C11 | C10 | H10A | 41.6° | 60.0° |
| H10 | C10 | C9 | H9 | 23.5° | 180.0° |
| H10 | C10 | C9 | H9A | 100.8° | 60.0° |
| H10A | C10 | C9 | H9 | 147.1° | 60.0° |
| H10A | C10 | C9 | H9A | 22.8° | 180.0° |
| H9 | C9 | C1 | H1 | 144.4° | 180.0° |
| H9 | C9 | C1 | H1A | 95.6° | 60.1° |
| H9A | C9 | C1 | H1 | 20.1° | 60.0° |
| H9A | C9 | C1 | H1A | 140.0° | 180.0° |
| H1 | C1 | C2 | H2 | 155.2° | 180.0° |
| H1 | C1 | C2 | H2A | 82.7° | 59.9° |
| H1A | C1 | C2 | H2 | 35.3° | 60.0° |
| H1A | C1 | C2 | H2A | 157.3° | 179.9° |
| H2 | C2 | C3 | H3 | 119.7° | 180.0° |
| H2 | C2 | C3 | H3A | 118.9° | 60.1° |
| H2A | C2 | C3 | H3 | 2.3° | 60.0° |
| H2A | C2 | C3 | H3A | 119.0° | 179.9° |
| H3 | C3 | C4 | H4 | 19.2° | 180.0° |
| H3 | C3 | C4 | H4A | 103.5° | 59.9° |
| H3A | C3 | C4 | H4 | 140.6° | 60.0° |
| H3A | C3 | C4 | H4A | 17.9° | 180.0° |
| H4 | C4 | C5 | H5 | 177.6° | 180.0° |
| H4 | C4 | C5 | H5A | 57.7° | 60.0° |
| H4A | C4 | C5 | H5 | 59.7° | 60.0° |
| H4A | C4 | C5 | H5A | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 152.2° | 180.0° |
| H5 | C5 | C6 | H6A | 29.3° | 60.0° |
| H5A | C5 | C6 | H6 | 87.8° | 59.9° |
| H5A | C5 | C6 | H6A | 149.3° | 180.0° |
| H6 | C6 | C7 | H7 | 143.3° | 180.0° |
| H6 | C6 | C7 | H7A | 25.8° | 60.0° |
| H6A | C6 | C7 | H7 | 93.8° | 60.0° |
| H6A | C6 | C7 | H7A | 148.7° | NaN° |
| HN1 | N1 | C12 | H12 | 7.9° | 145.1° |
| H12 | C12 | C27 | H27 | 59.1° | 175.0° |
| H12 | C12 | C27 | H27A | 179.0° | 65.0° |
| H30 | C30 | N7 | HN7 | 0.0° | 0.0° |
| HN2 | N2 | C14 | H14 | 138.9° | 145.0° |
| H14 | C14 | C31 | H31 | 178.6° | 175.0° |
| H14 | C14 | C31 | H31A | 61.2° | 65.0° |
| H33 | C33 | N8 | HN8 | 0.8° | 0.0° |
| HN8 | N8 | C34 | H34 | 1.2° | 0.0° |
| HN3 | N3 | C16 | H16 | 153.7° | 144.9° |
| H16 | C16 | C17 | H17 | 41.6° | 175.0° |
| H16 | C16 | C17 | H17A | 83.1° | 65.1° |
| H37 | C37 | C36 | H36 | 1.4° | 0.0° |
| H40 | C40 | C39 | H39 | 0.4° | 0.1° |
| H19 | C19 | H19A | H19B | 120.0° | 119.9° |
| H20 | C20 | C21 | H21 | 59.9° | 180.0° |
| H20 | C20 | C21 | H21A | 179.9° | 60.1° |
| H20A | C20 | C21 | H21 | 60.2° | 60.0° |
| H20A | C20 | C21 | H21A | 59.9° | 179.9° |
| H25 | C25 | C26 | H26 | 2.1° | 0.0° |
| H26 | C26 | C22 | H22 | 2.3° | 0.0° |
| H22 | C22 | C23 | H23 | 2.1° | 0.1° |
