BWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C6 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C3 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | doub | 1.35Å | 1.34Å | |
| C1 | C9 | sing | 1.46Å | 1.48Å | |
| N | C9 | sing | 1.35Å | 1.35Å | |
| N | C10 | sing | 1.39Å | 1.42Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C42 | O9 | sing | 1.43Å | 1.43Å | |
| O2 | C16 | doub | 1.22Å | 1.24Å | |
| C13 | C16 | sing | 1.48Å | 1.49Å | |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O8 | C37 | sing | 1.36Å | 1.36Å | |
| O9 | C36 | sing | 1.36Å | 1.38Å | |
| O7 | C41 | doub | 1.22Å | 1.30Å | |
| C16 | N1 | sing | 1.35Å | 1.34Å | |
| O10 | C30 | sing | 1.36Å | 1.35Å | |
| C37 | C36 | doub | 1.39Å | 1.38Å | Aromatic |
| C37 | C38 | sing | 1.40Å | 1.41Å | Aromatic |
| O11 | C29 | sing | 1.36Å | 1.38Å | |
| O11 | C43 | sing | 1.43Å | 1.43Å | |
| C36 | C35 | sing | 1.39Å | 1.40Å | Aromatic |
| C41 | C38 | sing | 1.47Å | 1.49Å | |
| C41 | O6 | sing | 1.35Å | 1.22Å | |
| C38 | C39 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.39Å | 1.37Å | Aromatic |
| C30 | C31 | sing | 1.40Å | 1.41Å | Aromatic |
| C29 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C35 | N5 | sing | 1.40Å | 1.42Å | |
| C35 | C40 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C19 | trip | 1.14Å | 1.16Å | |
| N5 | C34 | sing | 1.35Å | 1.35Å | |
| C39 | C40 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C34 | sing | 1.47Å | 1.49Å | |
| C31 | C32 | doub | 1.40Å | 1.39Å | Aromatic |
| C34 | O5 | doub | 1.22Å | 1.23Å | |
| N4 | C28 | sing | 1.40Å | 1.41Å | |
| N4 | C27 | sing | 1.35Å | 1.35Å | |
| C28 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.47Å | 1.47Å | |
| C24 | C27 | sing | 1.48Å | 1.48Å | |
| C24 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | O4 | doub | 1.22Å | 1.23Å | |
| C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | N3 | sing | 1.39Å | 1.39Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C17 | sing | 1.46Å | 1.46Å | |
| N3 | C20 | sing | 1.35Å | 1.33Å | |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C17 | sing | 1.51Å | 1.53Å | |
| C20 | O3 | doub | 1.21Å | 1.23Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å | |
| C39 | H20 | sing | 1.08Å | 1.08Å | |
| C4 | H21 | sing | 1.08Å | 1.08Å | |
| C40 | H22 | sing | 1.08Å | 1.08Å | |
| C42 | H23 | sing | 1.09Å | 1.10Å | |
| C42 | H24 | sing | 1.09Å | 1.10Å | |
| C42 | H25 | sing | 1.09Å | 1.10Å | |
| C43 | H26 | sing | 1.09Å | 1.10Å | |
| C43 | H27 | sing | 1.09Å | 1.10Å | |
| C43 | H28 | sing | 1.09Å | 1.10Å | |
| C5 | H29 | sing | 1.08Å | 1.08Å | |
| C7 | H30 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.08Å | 1.08Å | |
| N1 | H32 | sing | 0.97Å | 1.00Å | |
| N3 | H33 | sing | 0.97Å | 1.00Å | |
| N4 | H34 | sing | 0.97Å | 1.00Å | |
| N5 | H35 | sing | 0.97Å | 1.00Å | |
| O10 | H36 | sing | 0.97Å | 0.95Å | |
| O6 | H37 | sing | 0.97Å | 0.95Å | |
| O8 | H38 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C6 | C5 | 120.7° | 119.9° |
| O | C6 | C7 | 119.6° | 119.9° |
| C6 | O | H5 | 109.5° | 114.0° |
| C6 | C5 | C4 | 119.9° | 120.2° |
| C5 | C6 | C7 | 119.7° | 120.2° |
| C6 | C5 | H29 | 120.1° | 119.9° |
| C5 | C4 | C3 | 121.3° | 119.8° |
| C5 | C4 | H21 | 119.4° | 120.1° |
| C4 | C5 | H29 | 120.1° | 119.9° |
| C6 | C7 | C8 | 120.0° | 120.2° |
| C6 | C7 | H30 | 120.0° | 119.9° |
| C4 | C3 | C8 | 117.8° | 119.8° |
| C4 | C3 | C2 | 122.7° | 120.1° |
| C3 | C4 | H21 | 119.3° | 120.1° |
| C7 | C8 | C3 | 121.4° | 119.9° |
| C8 | C7 | H30 | 120.0° | 119.9° |
| C7 | C8 | H31 | 119.3° | 120.1° |
| C | C1 | C2 | 123.1° | 120.0° |
| C | C1 | C9 | 113.8° | 120.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H4 | 109.5° | 109.5° |
| C8 | C3 | C2 | 119.3° | 120.1° |
| C3 | C8 | H31 | 119.3° | 120.1° |
| C3 | C2 | C1 | 127.0° | 120.1° |
| C3 | C2 | H13 | 116.5° | 119.9° |
| C2 | C1 | C9 | 123.1° | 120.1° |
| C1 | C2 | H13 | 116.5° | 120.0° |
| C1 | C9 | N | 114.0° | 120.1° |
| C1 | C9 | O1 | 121.4° | 119.9° |
| C9 | N | C10 | 129.7° | 120.1° |
| N | C9 | O1 | 124.5° | 120.0° |
| C9 | N | H1 | 115.1° | 119.9° |
| N | C10 | C15 | 113.1° | 119.9° |
| N | C10 | C11 | 127.6° | 120.0° |
| C10 | N | H1 | 115.2° | 120.0° |
| C14 | C15 | C10 | 120.3° | 120.1° |
| C15 | C14 | C13 | 120.9° | 119.9° |
| C15 | C14 | H8 | 119.5° | 120.1° |
| C14 | C15 | H9 | 119.9° | 120.0° |
| C15 | C10 | C11 | 119.3° | 120.1° |
| C10 | C15 | H9 | 119.8° | 120.0° |
| C14 | C13 | C16 | 116.5° | 120.1° |
| C14 | C13 | C12 | 118.7° | 119.8° |
| C13 | C14 | H8 | 119.5° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C10 | C11 | H6 | 119.8° | 119.9° |
| C42 | O9 | C36 | 113.8° | 117.0° |
| O9 | C42 | H23 | 109.5° | 109.4° |
| O9 | C42 | H24 | 109.5° | 109.5° |
| O9 | C42 | H25 | 109.4° | 109.5° |
| O2 | C16 | C13 | 120.5° | 120.0° |
| O2 | C16 | N1 | 123.3° | 120.0° |
| C16 | C13 | C12 | 124.8° | 120.1° |
| C13 | C16 | N1 | 116.2° | 120.0° |
| C13 | C12 | C11 | 120.5° | 119.9° |
| C13 | C12 | H7 | 119.8° | 120.0° |
| C12 | C11 | H6 | 119.9° | 120.0° |
| C11 | C12 | H7 | 119.7° | 120.0° |
| O8 | C37 | C36 | 118.3° | 120.1° |
| O8 | C37 | C38 | 121.2° | 120.1° |
| C37 | O8 | H38 | 109.5° | 114.0° |
| O9 | C36 | C37 | 121.1° | 120.0° |
| O9 | C36 | C35 | 119.0° | 120.1° |
| O7 | C41 | C38 | 114.8° | 120.0° |
| O7 | C41 | O6 | 123.7° | 120.0° |
| C16 | N1 | C17 | 123.6° | 120.0° |
| C16 | N1 | H32 | 118.2° | 120.0° |
| O10 | C30 | C29 | 117.7° | 120.1° |
| O10 | C30 | C31 | 121.8° | 120.1° |
| C30 | O10 | H36 | 109.5° | 114.0° |
| C36 | C37 | C38 | 120.5° | 119.7° |
| C37 | C36 | C35 | 119.9° | 119.9° |
| C37 | C38 | C41 | 120.2° | 120.1° |
| C37 | C38 | C39 | 119.1° | 119.8° |
| C29 | O11 | C43 | 113.5° | 117.0° |
| O11 | C29 | C30 | 121.5° | 120.0° |
| O11 | C29 | C28 | 118.1° | 120.1° |
| O11 | C43 | H26 | 109.5° | 109.5° |
| O11 | C43 | H27 | 109.5° | 109.5° |
| O11 | C43 | H28 | 109.5° | 109.5° |
| C36 | C35 | N5 | 117.2° | 119.9° |
| C36 | C35 | C40 | 119.6° | 120.3° |
| C38 | C41 | O6 | 121.6° | 120.0° |
| C41 | C38 | C39 | 120.7° | 120.1° |
| C41 | O6 | H37 | 109.5° | 117.0° |
| C38 | C39 | C40 | 120.4° | 120.0° |
| C38 | C39 | H20 | 119.8° | 119.9° |
| C26 | C25 | C24 | 120.3° | 119.9° |
| C25 | C26 | C21 | 119.7° | 120.1° |
| C26 | C25 | H16 | 119.9° | 120.0° |
| C25 | C26 | H17 | 120.1° | 120.0° |
| C25 | C24 | C27 | 118.6° | 120.1° |
| C25 | C24 | C23 | 119.3° | 119.9° |
| C24 | C25 | H16 | 119.8° | 120.1° |
| C29 | C30 | C31 | 120.5° | 119.8° |
| C30 | C29 | C28 | 120.4° | 119.9° |
| C30 | C31 | C34 | 124.9° | 120.1° |
| C30 | C31 | C32 | 118.8° | 119.8° |
| C29 | C28 | N4 | 116.5° | 119.9° |
| C29 | C28 | C33 | 119.7° | 120.2° |
| C26 | C21 | N3 | 121.1° | 119.9° |
| C26 | C21 | C22 | 120.2° | 120.1° |
| C21 | C26 | H17 | 120.1° | 119.9° |
| N5 | C35 | C40 | 123.1° | 119.9° |
| C35 | N5 | C34 | 126.9° | 120.0° |
| C35 | N5 | H35 | 116.6° | 120.0° |
| C35 | C40 | C39 | 120.5° | 120.2° |
| C35 | C40 | H22 | 119.8° | 119.9° |
| N2 | C19 | C18 | 176.9° | 180.0° |
| N5 | C34 | C31 | 115.6° | 120.0° |
| N5 | C34 | O5 | 124.2° | 120.0° |
| C34 | N5 | H35 | 116.6° | 120.0° |
| C40 | C39 | H20 | 119.8° | 120.0° |
| C39 | C40 | H22 | 119.8° | 119.9° |
| C34 | C31 | C32 | 116.2° | 120.1° |
| C31 | C34 | O5 | 120.2° | 120.0° |
| C31 | C32 | C33 | 120.7° | 120.1° |
| C31 | C32 | H18 | 119.7° | 120.0° |
| C28 | N4 | C27 | 126.1° | 120.0° |
| N4 | C28 | C33 | 123.8° | 119.9° |
| C28 | N4 | H34 | 117.0° | 120.0° |
| N4 | C27 | C24 | 114.7° | 120.0° |
| N4 | C27 | O4 | 124.8° | 120.0° |
| C27 | N4 | H34 | 117.0° | 120.0° |
| C28 | C33 | C32 | 120.0° | 120.2° |
| C28 | C33 | H19 | 120.0° | 119.9° |
| C19 | C18 | C17 | 120.4° | 109.5° |
| C19 | C18 | H11 | 106.7° | 109.5° |
| C19 | C18 | H12 | 106.7° | 109.5° |
| C27 | C24 | C23 | 122.1° | 120.0° |
| C24 | C27 | O4 | 120.4° | 120.0° |
| C24 | C23 | C22 | 120.2° | 119.9° |
| C24 | C23 | H15 | 119.9° | 120.0° |
| C33 | C32 | H18 | 119.6° | 119.9° |
| C32 | C33 | H19 | 120.0° | 119.9° |
| N3 | C21 | C22 | 118.4° | 119.9° |
| C21 | N3 | C20 | 130.2° | 120.0° |
| C21 | N3 | H33 | 114.9° | 120.0° |
| C21 | C22 | C23 | 119.8° | 120.1° |
| C21 | C22 | H14 | 120.1° | 120.0° |
| N1 | C17 | C18 | 111.5° | 109.5° |
| N1 | C17 | C20 | 110.1° | 109.5° |
| N1 | C17 | H10 | 108.1° | 109.4° |
| C17 | N1 | H32 | 118.2° | 120.0° |
| N3 | C20 | C17 | 113.1° | 120.0° |
| N3 | C20 | O3 | 124.1° | 120.0° |
| C20 | N3 | H33 | 114.9° | 120.0° |
| C18 | C17 | C20 | 112.6° | 109.5° |
| C18 | C17 | H10 | 107.0° | 109.5° |
| C17 | C18 | H11 | 106.7° | 109.5° |
| C17 | C18 | H12 | 106.7° | 109.5° |
| C23 | C22 | H14 | 120.1° | 119.9° |
| C22 | C23 | H15 | 119.9° | 120.1° |
| C17 | C20 | O3 | 122.8° | 120.0° |
| C20 | C17 | H10 | 107.3° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H23 | C42 | H24 | 109.5° | 109.5° |
| H23 | C42 | H25 | 109.5° | 109.5° |
| H24 | C42 | H25 | 109.5° | 109.5° |
| H26 | C43 | H27 | 109.5° | 109.5° |
| H26 | C43 | H28 | 109.4° | 109.4° |
| H27 | C43 | H28 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C6 | C5 | C7 | 179.6° | 180.0° |
| O | C6 | C5 | C4 | 179.5° | 180.0° |
| O | C6 | C7 | C8 | 179.5° | 180.0° |
| O | C6 | C5 | H29 | 0.5° | 0.0° |
| O | C6 | C7 | H30 | 0.5° | 0.0° |
| C6 | C5 | C4 | H29 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | C7 | C8 | 0.9° | 0.0° |
| C5 | C6 | O | H5 | 180.0° | 90.0° |
| C6 | C5 | C4 | H21 | 179.6° | 180.0° |
| C5 | C6 | C7 | H30 | 179.1° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C5 | C4 | C3 | H21 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 1.6° | 0.0° |
| C5 | C4 | C3 | C2 | 174.0° | 179.8° |
| C6 | C7 | C8 | H30 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.3° | 0.0° |
| C7 | C6 | O | H5 | 0.4° | 90.1° |
| C7 | C6 | C5 | H29 | 179.2° | 180.0° |
| C6 | C7 | C8 | H31 | 179.7° | 179.8° |
| C4 | C3 | C8 | C7 | 1.5° | 0.0° |
| C4 | C3 | C8 | C2 | 175.7° | 179.8° |
| C4 | C3 | C2 | C1 | 52.6° | 146.0° |
| C4 | C3 | C2 | H13 | 127.4° | 33.9° |
| C3 | C4 | C5 | H29 | 179.6° | 180.0° |
| C4 | C3 | C8 | H31 | 178.5° | 179.8° |
| C7 | C8 | C3 | H31 | 180.0° | 179.8° |
| C7 | C8 | C3 | C2 | 174.2° | 179.8° |
| C | C1 | C2 | C3 | 1.7° | 6.5° |
| C | C1 | C2 | C9 | 177.9° | 179.9° |
| C | C1 | C9 | N | 18.6° | 0.0° |
| C | C1 | C9 | O1 | 162.8° | 180.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.1° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C | C1 | C2 | H13 | 178.2° | 173.4° |
| C8 | C3 | C2 | C1 | 131.9° | 34.2° |
| C8 | C3 | C2 | H13 | 48.1° | 145.8° |
| C8 | C3 | C4 | H21 | 178.4° | 180.0° |
| C3 | C8 | C7 | H30 | 179.7° | 180.0° |
| C3 | C2 | C1 | H13 | 180.0° | 179.9° |
| C3 | C2 | C1 | C9 | 176.2° | 173.4° |
| C2 | C3 | C4 | H21 | 6.0° | 0.3° |
| C2 | C3 | C8 | H31 | 5.8° | 0.0° |
| C2 | C1 | C9 | N | 159.5° | 179.9° |
| C2 | C1 | C9 | O1 | 19.1° | 0.0° |
| C2 | C1 | C | H2 | 180.0° | 93.2° |
| C2 | C1 | C | H3 | 60.0° | 146.8° |
| C2 | C1 | C | H4 | 60.0° | 26.9° |
| C1 | C9 | N | O1 | 178.5° | 180.0° |
| C1 | C9 | N | C10 | 172.8° | 175.1° |
| C1 | C9 | N | H1 | 7.2° | 4.7° |
| C9 | C1 | C | H2 | 1.9° | 86.8° |
| C9 | C1 | C | H3 | 118.1° | 33.2° |
| C9 | C1 | C | H4 | 121.9° | 153.2° |
| C9 | C1 | C2 | H13 | 3.9° | 6.7° |
| C9 | N | C10 | H1 | 180.0° | 179.8° |
| C9 | N | C10 | C15 | 174.7° | 35.1° |
| C9 | N | C10 | C11 | 6.1° | 145.2° |
| N | C10 | C15 | C14 | 178.5° | 179.8° |
| N | C10 | C15 | C11 | 179.3° | 179.7° |
| C10 | N | C9 | O1 | 8.7° | 4.8° |
| N | C10 | C11 | C12 | 178.2° | 180.0° |
| N | C10 | C11 | H6 | 1.8° | 0.0° |
| N | C10 | C15 | H9 | 1.5° | 0.3° |
| C14 | C15 | C10 | H9 | 180.0° | 179.5° |
| C15 | C14 | C13 | H8 | 180.0° | 179.8° |
| C14 | C15 | C10 | C11 | 0.8° | 0.6° |
| C15 | C14 | C13 | C16 | 176.7° | 179.8° |
| C15 | C14 | C13 | C12 | 0.9° | 0.2° |
| C10 | C15 | C14 | C13 | 0.1° | 0.5° |
| C15 | C10 | C11 | C12 | 1.0° | 0.3° |
| C15 | C10 | N | H1 | 5.4° | 144.8° |
| C15 | C10 | C11 | H6 | 179.0° | 179.7° |
| C10 | C15 | C14 | H8 | 179.9° | 179.7° |
| O1 | C9 | N | H1 | 171.3° | 175.3° |
| C14 | C13 | C16 | O2 | 28.1° | 180.0° |
| C14 | C13 | C16 | C12 | 177.4° | 180.0° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C14 | C13 | C16 | N1 | 151.0° | 0.0° |
| C14 | C13 | C12 | H7 | 179.2° | 180.0° |
| C13 | C14 | C15 | H9 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C10 | N | H1 | 173.9° | 34.9° |
| C10 | C11 | C12 | H7 | 179.8° | 179.9° |
| C11 | C10 | C15 | H9 | 179.2° | 180.0° |
| C42 | O9 | C36 | C37 | 92.0° | 90.0° |
| C42 | O9 | C36 | C35 | 86.6° | 90.0° |
| O9 | C42 | H23 | H24 | 120.0° | 120.0° |
| O9 | C42 | H23 | H25 | 120.0° | 120.0° |
| O9 | C42 | H24 | H25 | 120.0° | 120.0° |
| O2 | C16 | C13 | N1 | 179.1° | 180.0° |
| O2 | C16 | C13 | C12 | 149.3° | 0.0° |
| O2 | C16 | N1 | C17 | 3.4° | 0.0° |
| O2 | C16 | N1 | H32 | 176.6° | 179.9° |
| C16 | C13 | C12 | C11 | 176.6° | 179.9° |
| C13 | C16 | N1 | C17 | 177.6° | 180.0° |
| C16 | C13 | C12 | H7 | 3.4° | 0.0° |
| C16 | C13 | C14 | H8 | 3.3° | 0.0° |
| C13 | C16 | N1 | H32 | 2.5° | 0.0° |
| C13 | C12 | C11 | H7 | 180.0° | 179.9° |
| C12 | C13 | C16 | N1 | 31.6° | 180.0° |
| C13 | C12 | C11 | H6 | 179.8° | 180.0° |
| C12 | C13 | C14 | H8 | 179.1° | 180.0° |
| O8 | C37 | C36 | O9 | 1.8° | 0.1° |
| O8 | C37 | C36 | C38 | 179.6° | 179.9° |
| O8 | C37 | C36 | C35 | 179.6° | 179.9° |
| O8 | C37 | C38 | C41 | 1.5° | 0.0° |
| O8 | C37 | C38 | C39 | 179.4° | 179.9° |
| O9 | C36 | C37 | C35 | 178.6° | 180.0° |
| O9 | C36 | C37 | C38 | 178.5° | 180.0° |
| O9 | C36 | C35 | N5 | 1.7° | 0.0° |
| O9 | C36 | C35 | C40 | 178.8° | 179.7° |
| C36 | O9 | C42 | H23 | 180.0° | 60.0° |
| C36 | O9 | C42 | H24 | 60.0° | 180.0° |
| C36 | O9 | C42 | H25 | 60.0° | 60.0° |
| O7 | C41 | C38 | C37 | 0.5° | 0.0° |
| O7 | C41 | C38 | O6 | 179.7° | 179.9° |
| O7 | C41 | C38 | C39 | 179.6° | 180.0° |
| O7 | C41 | O6 | H37 | 0.0° | 0.0° |
| C16 | N1 | C17 | H32 | 180.0° | 179.9° |
| C16 | N1 | C17 | C18 | 59.7° | 85.0° |
| C16 | N1 | C17 | C20 | 66.0° | 155.0° |
| C16 | N1 | C17 | H10 | 177.1° | 35.0° |
| O10 | C30 | C29 | O11 | 0.7° | 0.0° |
| O10 | C30 | C29 | C31 | 179.9° | 180.0° |
| O10 | C30 | C29 | C28 | 179.6° | 180.0° |
| O10 | C30 | C31 | C34 | 3.4° | 0.0° |
| O10 | C30 | C31 | C32 | 179.8° | 180.0° |
| C36 | C37 | C38 | C41 | 178.9° | 179.9° |
| C36 | C37 | C38 | C39 | 0.2° | 0.0° |
| C37 | C36 | C35 | N5 | 179.6° | 180.0° |
| C37 | C36 | C35 | C40 | 0.1° | 0.2° |
| C36 | C37 | O8 | H38 | 179.2° | 90.0° |
| C38 | C37 | C36 | C35 | 0.1° | 0.0° |
| C37 | C38 | C41 | C39 | 179.1° | 180.0° |
| C37 | C38 | C41 | O6 | 179.2° | 180.0° |
| C37 | C38 | C39 | C40 | 0.1° | 0.2° |
| C37 | C38 | C39 | H20 | 179.8° | 180.0° |
| C38 | C37 | O8 | H38 | 1.2° | 90.1° |
| O11 | C29 | C30 | C28 | 179.7° | 179.9° |
| O11 | C29 | C30 | C31 | 179.4° | 180.0° |
| O11 | C29 | C28 | N4 | 0.4° | 0.4° |
| O11 | C29 | C28 | C33 | 179.8° | 180.0° |
| C29 | O11 | C43 | H26 | 180.0° | 60.0° |
| C29 | O11 | C43 | H27 | 60.0° | 179.9° |
| C29 | O11 | C43 | H28 | 60.0° | 60.0° |
| C43 | O11 | C29 | C30 | 84.4° | 90.1° |
| C43 | O11 | C29 | C28 | 95.9° | 90.0° |
| O11 | C43 | H26 | H27 | 120.0° | 120.0° |
| O11 | C43 | H26 | H28 | 120.0° | 120.0° |
| O11 | C43 | H27 | H28 | 120.0° | 120.0° |
| C36 | C35 | N5 | C40 | 179.5° | 179.7° |
| C36 | C35 | N5 | C34 | 174.2° | 153.0° |
| C36 | C35 | C40 | C39 | 0.2° | 0.5° |
| C36 | C35 | C40 | H22 | 179.8° | 179.7° |
| C36 | C35 | N5 | H35 | 5.8° | 27.0° |
| C41 | C38 | C39 | C40 | 179.0° | 179.8° |
| C41 | C38 | C39 | H20 | 1.0° | 0.0° |
| C38 | C41 | O6 | H37 | 179.6° | 180.0° |
| O6 | C41 | C38 | C39 | 0.1° | 0.1° |
| C38 | C39 | C40 | C35 | 0.0° | 0.5° |
| C38 | C39 | C40 | H20 | 180.0° | 179.8° |
| C38 | C39 | C40 | H22 | 180.0° | 179.7° |
| C26 | C25 | C24 | H16 | 180.0° | 179.4° |
| C25 | C26 | C21 | H17 | 180.0° | 179.5° |
| C26 | C25 | C24 | C27 | 171.0° | 179.7° |
| C26 | C25 | C24 | C23 | 7.3° | 0.3° |
| C25 | C26 | C21 | N3 | 169.9° | 179.7° |
| C25 | C26 | C21 | C22 | 2.9° | 0.5° |
| C24 | C25 | C26 | C21 | 2.1° | 0.5° |
| C25 | C24 | C27 | N4 | 133.2° | 0.0° |
| C25 | C24 | C27 | C23 | 178.2° | 180.0° |
| C25 | C24 | C27 | O4 | 44.1° | 180.0° |
| C25 | C24 | C23 | C22 | 7.6° | 0.0° |
| C25 | C24 | C23 | H15 | 172.4° | 180.0° |
| C24 | C25 | C26 | H17 | 178.0° | 180.0° |
| C29 | C30 | C31 | C34 | 176.5° | 180.0° |
| C29 | C30 | C31 | C32 | 0.0° | 0.0° |
| C30 | C29 | C28 | N4 | 179.3° | 179.7° |
| C30 | C29 | C28 | C33 | 0.5° | 0.1° |
| C29 | C30 | O10 | H36 | 180.0° | 89.9° |
| C31 | C30 | C29 | C28 | 0.3° | 0.1° |
| C30 | C31 | C34 | N5 | 3.4° | 180.0° |
| C30 | C31 | C34 | C32 | 176.5° | 180.0° |
| C30 | C31 | C34 | O5 | 174.9° | 0.0° |
| C30 | C31 | C32 | C33 | 1.1° | 0.0° |
| C30 | C31 | C32 | H18 | 178.9° | 180.0° |
| C31 | C30 | O10 | H36 | 0.1° | 90.1° |
| C29 | C28 | N4 | C33 | 179.8° | 179.6° |
| C29 | C28 | N4 | C27 | 175.0° | 153.1° |
| C29 | C28 | C33 | C32 | 1.6° | 0.1° |
| C29 | C28 | C33 | H19 | 178.4° | 180.0° |
| C29 | C28 | N4 | H34 | 5.0° | 27.0° |
| C26 | C21 | N3 | C22 | 173.0° | 179.8° |
| C26 | C21 | N3 | C20 | 45.7° | 38.7° |
| C26 | C21 | C22 | C23 | 2.6° | 0.2° |
| C26 | C21 | C22 | H14 | 177.4° | 179.8° |
| C21 | C26 | C25 | H16 | 177.9° | 179.9° |
| C26 | C21 | N3 | H33 | 134.2° | 141.4° |
| C35 | N5 | C34 | H35 | 180.0° | 179.9° |
| N5 | C35 | C40 | C39 | 179.7° | 179.8° |
| C35 | N5 | C34 | C31 | 175.8° | 175.5° |
| C35 | N5 | C34 | O5 | 2.4° | 4.5° |
| N5 | C35 | C40 | H22 | 0.3° | 0.1° |
| C40 | C35 | N5 | C34 | 6.3° | 26.8° |
| C35 | C40 | C39 | H22 | 180.0° | 179.8° |
| C35 | C40 | C39 | H20 | 180.0° | 179.7° |
| C40 | C35 | N5 | H35 | 173.7° | 153.3° |
| N2 | C19 | C18 | C17 | 3.3° | 11.1° |
| N2 | C19 | C18 | H11 | 124.8° | 131.1° |
| N2 | C19 | C18 | H12 | 118.3° | 108.9° |
| N5 | C34 | C31 | O5 | 178.3° | 180.0° |
| N5 | C34 | C31 | C32 | 173.1° | 0.0° |
| C34 | C31 | C32 | C33 | 175.7° | 180.0° |
| C34 | C31 | C32 | H18 | 4.3° | 0.0° |
| C31 | C34 | N5 | H35 | 4.2° | 4.5° |
| C32 | C31 | C34 | O5 | 8.6° | 179.9° |
| C31 | C32 | C33 | C28 | 1.9° | 0.1° |
| C31 | C32 | C33 | H18 | 180.0° | 179.9° |
| C31 | C32 | C33 | H19 | 178.1° | 180.0° |
| O5 | C34 | N5 | H35 | 177.6° | 175.4° |
| C28 | N4 | C27 | H34 | 180.0° | 179.9° |
| C28 | N4 | C27 | C24 | 177.6° | 175.5° |
| C28 | N4 | C27 | O4 | 5.1° | 4.6° |
| N4 | C28 | C33 | C32 | 178.2° | 179.7° |
| N4 | C28 | C33 | H19 | 1.8° | 0.3° |
| C27 | N4 | C28 | C33 | 4.8° | 26.5° |
| N4 | C27 | C24 | O4 | 177.3° | 179.9° |
| N4 | C27 | C24 | C23 | 48.5° | 180.0° |
| C28 | C33 | C32 | H19 | 180.0° | 180.0° |
| C28 | C33 | C32 | H18 | 178.1° | 180.0° |
| C33 | C28 | N4 | H34 | 175.2° | 153.4° |
| C19 | C18 | C17 | N1 | 120.4° | 65.0° |
| C19 | C18 | C17 | H11 | 121.5° | 120.0° |
| C19 | C18 | C17 | H12 | 121.6° | 120.0° |
| C19 | C18 | C17 | C20 | 3.9° | 175.0° |
| C19 | C18 | C17 | H10 | 121.5° | 55.0° |
| C19 | C18 | H11 | H12 | 115.1° | 120.0° |
| C27 | C24 | C23 | C22 | 170.6° | 180.0° |
| C27 | C24 | C23 | H15 | 9.4° | 0.0° |
| C27 | C24 | C25 | H16 | 9.0° | 0.3° |
| C24 | C27 | N4 | H34 | 2.4° | 4.4° |
| C23 | C24 | C27 | O4 | 134.1° | 0.0° |
| C24 | C23 | C22 | C21 | 2.7° | 0.0° |
| C24 | C23 | C22 | H15 | 180.0° | 179.9° |
| C24 | C23 | C22 | H14 | 177.3° | 180.0° |
| C23 | C24 | C25 | H16 | 172.7° | 179.7° |
| O4 | C27 | N4 | H34 | 174.8° | 175.5° |
| C21 | N3 | C20 | H33 | 180.0° | 179.9° |
| N3 | C21 | C22 | C23 | 170.5° | 180.0° |
| C21 | N3 | C20 | C17 | 175.8° | 175.1° |
| C21 | N3 | C20 | O3 | 2.8° | 5.0° |
| N3 | C21 | C22 | H14 | 9.6° | 0.0° |
| N3 | C21 | C26 | H17 | 10.1° | 0.2° |
| C22 | C21 | N3 | C20 | 127.2° | 141.6° |
| C21 | C22 | C23 | H14 | 180.0° | 180.0° |
| C21 | C22 | C23 | H15 | 177.3° | 180.0° |
| C22 | C21 | C26 | H17 | 177.1° | 180.0° |
| C22 | C21 | N3 | H33 | 52.8° | 38.4° |
| N1 | C17 | C20 | N3 | 128.7° | 180.0° |
| N1 | C17 | C18 | C20 | 124.3° | 120.0° |
| N1 | C17 | C18 | H10 | 118.1° | 120.0° |
| N1 | C17 | C20 | H10 | 117.4° | 120.0° |
| N1 | C17 | C20 | O3 | 49.8° | 0.1° |
| N1 | C17 | C18 | H11 | 1.1° | 55.0° |
| N1 | C17 | C18 | H12 | 118.0° | 175.0° |
| N3 | C20 | C17 | C18 | 3.6° | 60.0° |
| N3 | C20 | C17 | O3 | 178.5° | 179.9° |
| N3 | C20 | C17 | H10 | 113.9° | 60.0° |
| C18 | C17 | C20 | H10 | 117.5° | 120.0° |
| C18 | C17 | C20 | O3 | 174.9° | 120.0° |
| C17 | C18 | H11 | H12 | 115.1° | 120.0° |
| C18 | C17 | N1 | H32 | 120.3° | 95.0° |
| C20 | C17 | C18 | H11 | 125.4° | 65.0° |
| C20 | C17 | C18 | H12 | 117.7° | 55.0° |
| C20 | C17 | N1 | H32 | 114.0° | 25.1° |
| C17 | C20 | N3 | H33 | 4.2° | 4.8° |
| O3 | C20 | C17 | H10 | 67.6° | 120.0° |
| O3 | C20 | N3 | H33 | 177.3° | 175.1° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H6 | C11 | C12 | H7 | 0.2° | 0.1° |
| H8 | C14 | C15 | H9 | 0.1° | 0.2° |
| H10 | C17 | C18 | H11 | 117.0° | 175.0° |
| H10 | C17 | C18 | H12 | 0.0° | 65.0° |
| H10 | C17 | N1 | H32 | 2.9° | 145.1° |
| H14 | C22 | C23 | H15 | 2.7° | 0.0° |
| H16 | C25 | C26 | H17 | 2.1° | 0.5° |
| H18 | C32 | C33 | H19 | 1.9° | 0.0° |
| H20 | C39 | C40 | H22 | 0.0° | 0.1° |
| H21 | C4 | C5 | H29 | 0.4° | 0.1° |
| H23 | C42 | H24 | H25 | 120.0° | 120.0° |
| H26 | C43 | H27 | H28 | 120.0° | 119.9° |
| H30 | C7 | C8 | H31 | 0.3° | 0.3° |
