WWU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | O2 | sing | 1.43Å | 1.42Å | |
| C14 | C13 | sing | 1.53Å | 1.50Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | O1 | sing | 1.43Å | 1.43Å | |
| C9 | N2 | sing | 1.46Å | 1.46Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C23 | N6 | sing | 1.34Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.35Å | Aromatic |
| O1 | C11 | sing | 1.36Å | 1.37Å | |
| N6 | C26 | doub | 1.31Å | 1.29Å | Aromatic |
| N2 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C20 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | C20 | sing | 1.38Å | 1.36Å | |
| N5 | C21 | sing | 1.35Å | 1.37Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C20 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.47Å | 1.47Å | |
| C22 | O4 | sing | 1.35Å | 1.38Å | Aromatic |
| C19 | N4 | sing | 1.36Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | O4 | sing | 1.34Å | 1.36Å | Aromatic |
| C26 | C27 | sing | 1.51Å | 1.48Å | |
| C8 | C7 | doub | 1.31Å | 1.34Å | |
| C21 | O5 | doub | 1.22Å | 1.23Å | |
| C16 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.50Å | |
| O7 | C29 | doub | 1.22Å | 1.23Å | |
| O8 | C | doub | 1.22Å | 1.23Å | |
| C17 | O3 | doub | 1.22Å | 1.23Å | |
| C17 | N3 | sing | 1.35Å | 1.33Å | |
| C35 | C34 | sing | 1.51Å | 1.48Å | |
| O6 | C34 | sing | 1.34Å | 1.37Å | Aromatic |
| O6 | C30 | sing | 1.35Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.48Å | 1.50Å | |
| C | N | sing | 1.35Å | 1.32Å | |
| C37 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C37 | C36 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.47Å | 1.47Å | |
| C29 | N7 | sing | 1.35Å | 1.37Å | |
| N9 | C36 | sing | 1.36Å | 1.40Å | Aromatic |
| N9 | C28 | doub | 1.31Å | 1.32Å | Aromatic |
| C34 | N8 | doub | 1.31Å | 1.29Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C36 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C30 | C31 | doub | 1.36Å | 1.35Å | Aromatic |
| C28 | N7 | sing | 1.38Å | 1.36Å | |
| C28 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.36Å | |
| N1 | C6 | sing | 1.46Å | 1.46Å | |
| N8 | C31 | sing | 1.34Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.51Å | 1.50Å | |
| C4 | O | sing | 1.43Å | 1.43Å | |
| C33 | C32 | sing | 1.53Å | 1.53Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.09Å | 1.10Å | |
| C33 | H21 | sing | 1.09Å | 1.10Å | |
| C33 | H22 | sing | 1.09Å | 1.10Å | |
| C35 | H23 | sing | 1.09Å | 1.10Å | |
| C35 | H24 | sing | 1.09Å | 1.10Å | |
| C35 | H25 | sing | 1.09Å | 1.10Å | |
| C37 | H26 | sing | 1.08Å | 1.08Å | |
| N | H27 | sing | 0.97Å | 1.00Å | |
| N | H28 | sing | 0.97Å | 1.00Å | |
| N7 | H29 | sing | 0.97Å | 1.00Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| N3 | H36 | sing | 0.97Å | 1.00Å | |
| N3 | H37 | sing | 0.97Å | 1.00Å | |
| C13 | H38 | sing | 1.09Å | 1.10Å | |
| C13 | H39 | sing | 1.09Å | 1.10Å | |
| C14 | H40 | sing | 1.09Å | 1.10Å | |
| C14 | H41 | sing | 1.09Å | 1.10Å | |
| O2 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C14 | C13 | 108.5° | 109.5° |
| O2 | C14 | H40 | 109.7° | 109.5° |
| O2 | C14 | H41 | 109.7° | 109.5° |
| C14 | O2 | H42 | 109.5° | 114.0° |
| C14 | C13 | C12 | 112.7° | 109.5° |
| C14 | C13 | H38 | 108.7° | 109.5° |
| C14 | C13 | H39 | 108.7° | 109.5° |
| C13 | C14 | H40 | 109.7° | 109.5° |
| C13 | C14 | H41 | 109.7° | 109.5° |
| C25 | C24 | C23 | 112.5° | 109.5° |
| C25 | C24 | H13 | 108.7° | 109.5° |
| C25 | C24 | H14 | 108.7° | 109.5° |
| C24 | C25 | H33 | 109.5° | 109.5° |
| C24 | C25 | H34 | 109.5° | 109.5° |
| C24 | C25 | H35 | 109.5° | 109.5° |
| C24 | C23 | N6 | 118.0° | 126.2° |
| C24 | C23 | C22 | 132.9° | 126.3° |
| C23 | C24 | H13 | 108.7° | 109.4° |
| C23 | C24 | H14 | 108.7° | 109.5° |
| C13 | C12 | O1 | 106.7° | 109.4° |
| C13 | C12 | H9 | 110.2° | 109.5° |
| C13 | C12 | H10 | 110.1° | 109.5° |
| C12 | C13 | H38 | 108.7° | 109.5° |
| C12 | C13 | H39 | 108.7° | 109.4° |
| C12 | O1 | C11 | 118.8° | 117.0° |
| O1 | C12 | H9 | 110.2° | 109.5° |
| O1 | C12 | H10 | 110.2° | 109.5° |
| N2 | C9 | C8 | 111.5° | 109.5° |
| C9 | N2 | C10 | 125.7° | 126.3° |
| C9 | N2 | C20 | 127.5° | 126.3° |
| N2 | C9 | H30 | 109.0° | 109.5° |
| N2 | C9 | H31 | 109.0° | 109.5° |
| C9 | C8 | C7 | 125.0° | 120.0° |
| C9 | C8 | H8 | 117.5° | 120.0° |
| C8 | C9 | H30 | 109.0° | 109.5° |
| C8 | C9 | H31 | 109.0° | 109.5° |
| N6 | C23 | C22 | 109.0° | 107.5° |
| C23 | N6 | C26 | 105.1° | 109.0° |
| C23 | C22 | C21 | 136.7° | 126.7° |
| C23 | C22 | O4 | 107.7° | 106.7° |
| O1 | C11 | C10 | 114.9° | 120.0° |
| O1 | C11 | C15 | 125.0° | 120.0° |
| N6 | C26 | O4 | 113.9° | 109.2° |
| N6 | C26 | C27 | 128.8° | 125.4° |
| C10 | N2 | C20 | 106.7° | 107.3° |
| N2 | C10 | C11 | 135.2° | 133.7° |
| N2 | C10 | C19 | 104.9° | 106.1° |
| N2 | C20 | N5 | 120.1° | 125.1° |
| N2 | C20 | N4 | 113.7° | 109.8° |
| C20 | N5 | C21 | 126.9° | 120.0° |
| N5 | C20 | N4 | 126.2° | 125.1° |
| C20 | N5 | H32 | 116.5° | 120.0° |
| N5 | C21 | C22 | 114.7° | 120.0° |
| N5 | C21 | O5 | 123.0° | 120.0° |
| C21 | N5 | H32 | 116.6° | 120.1° |
| C10 | C11 | C15 | 120.1° | 120.0° |
| C11 | C10 | C19 | 119.9° | 120.2° |
| C11 | C15 | C16 | 120.2° | 120.2° |
| C11 | C15 | H11 | 119.9° | 119.9° |
| C10 | C19 | N4 | 110.4° | 107.1° |
| C10 | C19 | C18 | 120.1° | 119.7° |
| C20 | N4 | C19 | 104.3° | 109.6° |
| C15 | C16 | C18 | 120.6° | 120.3° |
| C15 | C16 | C17 | 118.8° | 119.9° |
| C16 | C15 | H11 | 119.9° | 119.9° |
| C21 | C22 | O4 | 115.5° | 126.7° |
| C22 | C21 | O5 | 122.2° | 120.0° |
| C22 | O4 | C26 | 104.2° | 107.7° |
| N4 | C19 | C18 | 129.5° | 133.2° |
| C19 | C18 | C16 | 119.1° | 119.7° |
| C19 | C18 | H12 | 120.4° | 120.2° |
| O4 | C26 | C27 | 117.2° | 125.4° |
| C26 | C27 | H15 | 109.5° | 109.5° |
| C26 | C27 | H16 | 109.5° | 109.4° |
| C26 | C27 | H17 | 109.5° | 109.5° |
| C8 | C7 | C6 | 124.0° | 120.0° |
| C8 | C7 | H7 | 118.0° | 120.0° |
| C7 | C8 | H8 | 117.5° | 120.0° |
| C18 | C16 | C17 | 120.6° | 119.9° |
| C16 | C18 | H12 | 120.5° | 120.1° |
| C16 | C17 | O3 | 119.4° | 120.0° |
| C16 | C17 | N3 | 118.0° | 120.0° |
| O7 | C29 | C30 | 122.2° | 120.0° |
| O7 | C29 | N7 | 123.1° | 120.0° |
| O8 | C | C1 | 119.5° | 120.0° |
| O8 | C | N | 122.7° | 119.9° |
| O3 | C17 | N3 | 122.6° | 120.0° |
| C17 | N3 | H36 | 120.0° | 120.0° |
| C17 | N3 | H37 | 120.0° | 120.0° |
| C35 | C34 | O6 | 117.1° | 125.4° |
| C35 | C34 | N8 | 129.0° | 125.4° |
| C34 | C35 | H23 | 109.5° | 109.4° |
| C34 | C35 | H24 | 109.5° | 109.4° |
| C34 | C35 | H25 | 109.5° | 109.5° |
| C34 | O6 | C30 | 104.2° | 107.7° |
| O6 | C34 | N8 | 113.9° | 109.2° |
| O6 | C30 | C29 | 115.6° | 126.6° |
| O6 | C30 | C31 | 107.8° | 106.7° |
| C1 | C | N | 117.8° | 120.1° |
| C | C1 | C37 | 120.9° | 119.9° |
| C | C1 | C2 | 118.5° | 119.8° |
| C | N | H27 | 120.0° | 120.0° |
| C | N | H28 | 120.0° | 120.0° |
| C1 | C37 | C36 | 119.0° | 119.8° |
| C37 | C1 | C2 | 120.6° | 120.2° |
| C1 | C37 | H26 | 120.5° | 120.1° |
| C37 | C36 | N9 | 129.4° | 133.2° |
| C37 | C36 | C5 | 120.2° | 119.7° |
| C36 | C37 | H26 | 120.5° | 120.2° |
| C30 | C29 | N7 | 114.7° | 120.0° |
| C29 | C30 | C31 | 136.7° | 126.6° |
| C29 | N7 | C28 | 127.2° | 120.0° |
| C29 | N7 | H29 | 116.4° | 120.0° |
| C36 | N9 | C28 | 104.3° | 109.6° |
| N9 | C36 | C5 | 110.4° | 107.1° |
| N9 | C28 | N7 | 127.8° | 125.1° |
| N9 | C28 | N1 | 113.7° | 109.9° |
| C34 | N8 | C31 | 105.1° | 109.0° |
| C1 | C2 | C3 | 120.5° | 120.2° |
| C1 | C2 | H1 | 119.8° | 119.9° |
| C36 | C5 | C3 | 119.9° | 120.1° |
| C36 | C5 | N1 | 104.8° | 106.1° |
| C7 | C6 | N1 | 110.7° | 109.5° |
| C7 | C6 | H5 | 109.2° | 109.4° |
| C7 | C6 | H6 | 109.2° | 109.5° |
| C6 | C7 | H7 | 118.0° | 120.0° |
| C30 | C31 | N8 | 109.0° | 107.5° |
| C30 | C31 | C32 | 132.9° | 126.3° |
| N7 | C28 | N1 | 118.5° | 125.0° |
| C28 | N7 | H29 | 116.4° | 120.0° |
| C28 | N1 | C5 | 106.8° | 107.3° |
| C28 | N1 | C6 | 127.3° | 126.3° |
| C2 | C3 | C5 | 119.8° | 120.0° |
| C2 | C3 | O | 124.1° | 120.0° |
| C3 | C2 | H1 | 119.8° | 119.8° |
| C3 | C5 | N1 | 135.3° | 133.7° |
| C5 | C3 | O | 116.0° | 120.0° |
| C5 | N1 | C6 | 125.8° | 126.4° |
| C3 | O | C4 | 117.3° | 117.0° |
| N1 | C6 | H5 | 109.2° | 109.4° |
| N1 | C6 | H6 | 109.2° | 109.5° |
| N8 | C31 | C32 | 118.1° | 126.2° |
| C31 | C32 | C33 | 112.4° | 109.5° |
| C31 | C32 | H18 | 108.8° | 109.5° |
| C31 | C32 | H19 | 108.8° | 109.5° |
| O | C4 | H2 | 109.5° | 109.5° |
| O | C4 | H3 | 109.5° | 109.5° |
| O | C4 | H4 | 109.4° | 109.5° |
| C33 | C32 | H18 | 108.7° | 109.5° |
| C33 | C32 | H19 | 108.7° | 109.5° |
| C32 | C33 | H20 | 109.5° | 109.5° |
| C32 | C33 | H21 | 109.5° | 109.5° |
| C32 | C33 | H22 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H4 | 109.5° | 109.4° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.4° | 109.5° |
| H15 | C27 | H16 | 109.5° | 109.4° |
| H15 | C27 | H17 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.4° |
| H18 | C32 | H19 | 109.5° | 109.4° |
| H20 | C33 | H21 | 109.4° | 109.4° |
| H20 | C33 | H22 | 109.5° | 109.5° |
| H21 | C33 | H22 | 109.5° | 109.5° |
| H23 | C35 | H24 | 109.5° | 109.5° |
| H23 | C35 | H25 | 109.5° | 109.5° |
| H24 | C35 | H25 | 109.4° | 109.5° |
| H27 | N | H28 | 120.0° | 120.1° |
| H30 | C9 | H31 | 109.5° | 109.4° |
| H33 | C25 | H34 | 109.5° | 109.5° |
| H33 | C25 | H35 | 109.5° | 109.5° |
| H34 | C25 | H35 | 109.4° | 109.5° |
| H36 | N3 | H37 | 120.0° | 120.0° |
| H38 | C13 | H39 | 109.4° | 109.4° |
| H40 | C14 | H41 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C14 | C13 | H40 | 119.8° | 120.0° |
| O2 | C14 | C13 | H41 | 119.8° | 120.0° |
| O2 | C14 | C13 | C12 | 148.3° | 180.0° |
| O2 | C14 | C13 | H38 | 91.2° | 60.0° |
| O2 | C14 | C13 | H39 | 27.8° | 60.0° |
| O2 | C14 | H40 | H41 | 120.5° | 120.0° |
| C14 | C13 | C12 | H38 | 120.5° | 120.0° |
| C14 | C13 | C12 | H39 | 120.5° | 120.0° |
| C14 | C13 | C12 | O1 | 84.7° | 180.0° |
| C14 | C13 | C12 | H9 | 34.8° | 60.0° |
| C14 | C13 | C12 | H10 | 155.7° | 60.0° |
| C14 | C13 | H38 | H39 | 118.5° | 120.0° |
| C13 | C14 | H40 | H41 | 120.5° | 120.0° |
| C13 | C14 | O2 | H42 | 180.0° | 180.0° |
| C25 | C24 | C23 | H13 | 120.5° | 120.0° |
| C25 | C24 | C23 | H14 | 120.5° | 120.0° |
| C25 | C24 | C23 | N6 | 98.0° | 90.0° |
| C25 | C24 | C23 | C22 | 81.8° | 89.7° |
| C25 | C24 | H13 | H14 | 118.6° | 120.1° |
| C24 | C25 | H33 | H34 | 120.0° | 120.0° |
| C24 | C25 | H33 | H35 | 120.0° | 120.0° |
| C24 | C25 | H34 | H35 | 120.0° | 120.0° |
| C24 | C23 | N6 | C22 | 179.8° | 179.7° |
| C24 | C23 | N6 | C26 | 179.4° | 179.7° |
| C24 | C23 | C22 | C21 | 0.8° | 0.3° |
| C24 | C23 | C22 | O4 | 179.6° | 179.7° |
| C23 | C24 | H13 | H14 | 118.6° | 120.0° |
| C23 | C24 | C25 | H33 | 180.0° | 60.0° |
| C23 | C24 | C25 | H34 | 60.0° | 180.0° |
| C23 | C24 | C25 | H35 | 60.0° | 60.1° |
| C13 | C12 | O1 | H9 | 119.5° | 120.0° |
| C13 | C12 | O1 | H10 | 119.5° | 120.0° |
| C13 | C12 | O1 | C11 | 168.0° | 180.0° |
| C13 | C12 | H9 | H10 | 121.3° | 120.0° |
| C12 | C13 | H38 | H39 | 118.5° | 120.0° |
| C12 | C13 | C14 | H40 | 28.4° | 60.0° |
| C12 | C13 | C14 | H41 | 91.9° | 60.0° |
| C12 | O1 | C11 | C10 | 165.5° | 180.0° |
| C12 | O1 | C11 | C15 | 14.2° | 0.3° |
| O1 | C12 | H9 | H10 | 121.3° | 120.0° |
| O1 | C12 | C13 | H38 | 154.8° | 60.0° |
| O1 | C12 | C13 | H39 | 35.8° | 60.0° |
| N2 | C9 | C8 | H30 | 120.3° | 120.1° |
| N2 | C9 | C8 | H31 | 120.3° | 120.0° |
| C9 | N2 | C10 | C20 | 177.8° | 180.0° |
| C9 | N2 | C20 | N5 | 1.7° | 0.0° |
| C9 | N2 | C10 | C11 | 2.0° | 0.0° |
| C9 | N2 | C10 | C19 | 178.3° | 180.0° |
| C9 | N2 | C20 | N4 | 178.0° | 180.0° |
| N2 | C9 | C8 | C7 | 5.6° | 125.0° |
| N2 | C9 | C8 | H8 | 174.4° | 55.1° |
| N2 | C9 | H30 | H31 | 119.1° | 120.0° |
| C8 | C9 | N2 | C10 | 86.7° | 90.0° |
| C8 | C9 | N2 | C20 | 90.6° | 89.9° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 0.4° | 0.1° |
| C8 | C9 | H30 | H31 | 119.1° | 120.0° |
| N6 | C23 | C22 | C21 | 179.0° | 180.0° |
| N6 | C23 | C22 | O4 | 0.2° | 0.0° |
| C23 | N6 | C26 | O4 | 0.6° | 0.0° |
| C23 | N6 | C26 | C27 | 179.7° | 179.9° |
| N6 | C23 | C24 | H13 | 22.5° | 150.1° |
| N6 | C23 | C24 | H14 | 141.5° | 30.0° |
| C22 | C23 | N6 | C26 | 0.5° | 0.0° |
| C23 | C22 | C21 | N5 | 1.3° | 180.0° |
| C23 | C22 | C21 | O4 | 178.7° | 179.9° |
| C23 | C22 | O4 | C26 | 0.2° | 0.0° |
| C23 | C22 | C21 | O5 | 177.0° | 0.0° |
| C22 | C23 | C24 | H13 | 157.7° | 30.3° |
| C22 | C23 | C24 | H14 | 38.7° | 150.3° |
| O1 | C11 | C10 | N2 | 0.3° | 0.3° |
| O1 | C11 | C10 | C15 | 179.7° | 179.7° |
| O1 | C11 | C10 | C19 | 180.0° | 179.7° |
| O1 | C11 | C15 | C16 | 179.9° | 179.7° |
| C11 | O1 | C12 | H9 | 72.5° | 60.0° |
| C11 | O1 | C12 | H10 | 48.4° | 60.0° |
| O1 | C11 | C15 | H11 | 0.1° | 0.3° |
| N6 | C26 | O4 | C22 | 0.5° | 0.0° |
| N6 | C26 | O4 | C27 | 179.2° | 179.9° |
| N6 | C26 | C27 | H15 | 0.0° | 180.0° |
| N6 | C26 | C27 | H16 | 120.0° | 60.0° |
| N6 | C26 | C27 | H17 | 120.0° | 59.9° |
| C10 | N2 | C20 | N5 | 179.4° | 179.9° |
| N2 | C10 | C11 | C19 | 179.7° | 180.0° |
| N2 | C10 | C11 | C15 | 179.4° | 180.0° |
| C10 | N2 | C20 | N4 | 0.3° | 0.0° |
| N2 | C10 | C19 | N4 | 0.6° | 0.0° |
| N2 | C10 | C19 | C18 | 179.4° | 179.9° |
| C10 | N2 | C9 | H30 | 33.6° | 30.0° |
| C10 | N2 | C9 | H31 | 153.0° | 150.0° |
| N2 | C20 | N5 | N4 | 179.7° | 179.9° |
| N2 | C20 | N5 | C21 | 153.6° | 180.0° |
| C20 | N2 | C10 | C11 | 179.8° | 180.0° |
| C20 | N2 | C10 | C19 | 0.5° | 0.0° |
| N2 | C20 | N4 | C19 | 0.1° | 0.0° |
| C20 | N2 | C9 | H30 | 149.1° | 150.0° |
| C20 | N2 | C9 | H31 | 29.7° | 30.0° |
| N2 | C20 | N5 | H32 | 26.4° | 0.1° |
| C20 | N5 | C21 | H32 | 180.0° | 179.9° |
| C20 | N5 | C21 | C22 | 179.2° | 180.0° |
| N5 | C20 | N4 | C19 | 179.7° | 180.0° |
| C20 | N5 | C21 | O5 | 1.0° | 0.0° |
| C21 | N5 | C20 | N4 | 26.1° | 0.1° |
| N5 | C21 | C22 | O5 | 178.3° | 180.0° |
| N5 | C21 | C22 | O4 | 180.0° | 0.1° |
| C10 | C11 | C15 | C16 | 0.2° | 0.0° |
| C11 | C10 | C19 | N4 | 179.7° | 180.0° |
| C11 | C10 | C19 | C18 | 0.3° | 0.1° |
| C10 | C11 | C15 | H11 | 179.7° | 180.0° |
| C15 | C11 | C10 | C19 | 0.3° | 0.0° |
| C11 | C15 | C16 | H11 | 180.0° | 180.0° |
| C11 | C15 | C16 | C18 | 0.2° | 0.0° |
| C11 | C15 | C16 | C17 | 179.7° | 180.0° |
| C10 | C19 | N4 | C20 | 0.4° | 0.0° |
| C10 | C19 | N4 | C18 | 180.0° | 179.9° |
| C10 | C19 | C18 | C16 | 0.3° | 0.1° |
| C10 | C19 | C18 | H12 | 179.7° | 179.9° |
| C20 | N4 | C19 | C18 | 179.6° | 179.9° |
| N4 | C20 | N5 | H32 | 154.0° | 180.0° |
| C15 | C16 | C18 | C19 | 0.2° | 0.1° |
| C15 | C16 | C18 | C17 | 179.5° | 180.0° |
| C15 | C16 | C17 | O3 | 10.7° | 0.0° |
| C15 | C16 | C17 | N3 | 168.9° | 180.0° |
| C15 | C16 | C18 | H12 | 179.8° | 180.0° |
| C21 | C22 | O4 | C26 | 178.9° | 180.0° |
| C22 | C21 | N5 | H32 | 0.8° | 0.1° |
| C22 | O4 | C26 | C27 | 179.7° | 180.0° |
| O4 | C22 | C21 | O5 | 1.7° | 179.9° |
| N4 | C19 | C18 | C16 | 179.7° | 180.0° |
| N4 | C19 | C18 | H12 | 0.3° | 0.1° |
| C19 | C18 | C16 | H12 | 180.0° | 179.9° |
| C19 | C18 | C16 | C17 | 179.7° | 179.9° |
| O4 | C26 | C27 | H15 | 179.1° | 0.2° |
| O4 | C26 | C27 | H16 | 59.1° | 120.1° |
| O4 | C26 | C27 | H17 | 60.9° | 120.0° |
| C26 | C27 | H15 | H16 | 120.0° | 119.9° |
| C26 | C27 | H15 | H17 | 120.0° | 120.1° |
| C26 | C27 | H16 | H17 | 120.0° | 120.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | N1 | 6.8° | 125.0° |
| C8 | C7 | C6 | H5 | 113.4° | 115.1° |
| C8 | C7 | C6 | H6 | 126.9° | 4.9° |
| C7 | C8 | C9 | H30 | 125.9° | 114.9° |
| C7 | C8 | C9 | H31 | 114.7° | 5.1° |
| O5 | C21 | N5 | H32 | 179.0° | 180.0° |
| C18 | C16 | C17 | O3 | 169.8° | 180.0° |
| C18 | C16 | C17 | N3 | 10.6° | 0.0° |
| C18 | C16 | C15 | H11 | 179.8° | 180.0° |
| C16 | C17 | O3 | N3 | 179.5° | 180.0° |
| C17 | C16 | C15 | H11 | 0.3° | 0.0° |
| C17 | C16 | C18 | H12 | 0.3° | 0.0° |
| C16 | C17 | N3 | H36 | 179.5° | 0.0° |
| C16 | C17 | N3 | H37 | 0.5° | 180.0° |
| O7 | C29 | C30 | O6 | 1.2° | 179.7° |
| O7 | C29 | C30 | N7 | 178.3° | 180.0° |
| O7 | C29 | C30 | C31 | 178.7° | 0.0° |
| O7 | C29 | N7 | C28 | 2.6° | 0.0° |
| O7 | C29 | N7 | H29 | 177.4° | 180.0° |
| O8 | C | C1 | N | 178.6° | 180.0° |
| O8 | C | C1 | C37 | 139.0° | 0.3° |
| O8 | C | C1 | C2 | 41.6° | 180.0° |
| O8 | C | N | H27 | 0.0° | 0.0° |
| O8 | C | N | H28 | 180.0° | 180.0° |
| O3 | C17 | N3 | H36 | 0.0° | 180.0° |
| O3 | C17 | N3 | H37 | 180.0° | 0.0° |
| C17 | N3 | H36 | H37 | 180.0° | 180.0° |
| C35 | C34 | O6 | N8 | 179.2° | 179.6° |
| C35 | C34 | O6 | C30 | 180.0° | 179.9° |
| C35 | C34 | N8 | C31 | 179.8° | 180.0° |
| C34 | C35 | H23 | H24 | 120.0° | 120.0° |
| C34 | C35 | H23 | H25 | 120.0° | 120.0° |
| C34 | C35 | H24 | H25 | 120.0° | 120.0° |
| C34 | O6 | C30 | C29 | 179.3° | 179.7° |
| C34 | O6 | C30 | C31 | 0.6° | 0.0° |
| O6 | C34 | N8 | C31 | 0.7° | 0.4° |
| O6 | C34 | C35 | H23 | 0.0° | 89.5° |
| O6 | C34 | C35 | H24 | 120.0° | 30.5° |
| O6 | C34 | C35 | H25 | 120.0° | 150.5° |
| O6 | C30 | C29 | C31 | 179.9° | 179.7° |
| O6 | C30 | C29 | N7 | 179.5° | 0.3° |
| C30 | O6 | C34 | N8 | 0.8° | 0.3° |
| O6 | C30 | C31 | N8 | 0.2° | 0.2° |
| O6 | C30 | C31 | C32 | 179.8° | 179.8° |
| C | C1 | C37 | C2 | 179.4° | 179.7° |
| C | C1 | C37 | C36 | 179.2° | 179.7° |
| C | C1 | C2 | C3 | 178.7° | 179.7° |
| C | C1 | C2 | H1 | 1.3° | 0.3° |
| C | C1 | C37 | H26 | 0.8° | 0.3° |
| C1 | C | N | H27 | 178.6° | 180.0° |
| C1 | C | N | H28 | 1.4° | 0.0° |
| N | C | C1 | C37 | 42.4° | 179.7° |
| N | C | C1 | C2 | 137.0° | 0.0° |
| C | N | H27 | H28 | 180.0° | 180.0° |
| C1 | C37 | C36 | H26 | 180.0° | 180.0° |
| C1 | C37 | C36 | N9 | 180.0° | 179.9° |
| C1 | C37 | C36 | C5 | 0.7° | 0.0° |
| C37 | C1 | C2 | C3 | 0.7° | 0.0° |
| C37 | C1 | C2 | H1 | 179.3° | 180.0° |
| C37 | C36 | N9 | C5 | 179.3° | 179.9° |
| C37 | C36 | N9 | C28 | 179.7° | 180.0° |
| C36 | C37 | C1 | C2 | 0.2° | 0.0° |
| C37 | C36 | C5 | C3 | 1.0° | 0.0° |
| C37 | C36 | C5 | N1 | 179.1° | 179.9° |
| C30 | C29 | N7 | C28 | 179.1° | 180.0° |
| C29 | C30 | C31 | N8 | 179.6° | 180.0° |
| C29 | C30 | C31 | C32 | 0.0° | 0.1° |
| C30 | C29 | N7 | H29 | 0.9° | 0.0° |
| C29 | N7 | C28 | N9 | 21.4° | 0.1° |
| N7 | C29 | C30 | C31 | 0.4° | 180.0° |
| C29 | N7 | C28 | H29 | 180.0° | 180.0° |
| C29 | N7 | C28 | N1 | 160.5° | 180.0° |
| C36 | N9 | C28 | N7 | 179.2° | 180.0° |
| C36 | N9 | C28 | N1 | 1.0° | 0.0° |
| N9 | C36 | C5 | C3 | 179.6° | 180.0° |
| N9 | C36 | C5 | N1 | 0.4° | 0.0° |
| N9 | C36 | C37 | H26 | 0.0° | 0.0° |
| C28 | N9 | C36 | C5 | 0.4° | 0.0° |
| N9 | C28 | N7 | N1 | 178.1° | 180.0° |
| N9 | C28 | N1 | C5 | 1.3° | 0.0° |
| N9 | C28 | N1 | C6 | 177.3° | 179.9° |
| N9 | C28 | N7 | H29 | 158.6° | 179.9° |
| C34 | N8 | C31 | C30 | 0.3° | 0.4° |
| C34 | N8 | C31 | C32 | 179.4° | 179.6° |
| N8 | C34 | C35 | H23 | 179.1° | 90.0° |
| N8 | C34 | C35 | H24 | 60.9° | 150.0° |
| N8 | C34 | C35 | H25 | 59.1° | 30.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C5 | 0.3° | 0.0° |
| C1 | C2 | C3 | O | 179.3° | 180.0° |
| C2 | C1 | C37 | H26 | 179.8° | 180.0° |
| C36 | C5 | N1 | C28 | 0.9° | 0.0° |
| C36 | C5 | C3 | C2 | 0.5° | 0.0° |
| C36 | C5 | C3 | N1 | 179.9° | 179.9° |
| C36 | C5 | C3 | O | 179.8° | 180.0° |
| C36 | C5 | N1 | C6 | 177.0° | 179.9° |
| C5 | C36 | C37 | H26 | 179.3° | 180.0° |
| C7 | C6 | N1 | C28 | 87.6° | 89.9° |
| C7 | C6 | N1 | C5 | 87.7° | 89.9° |
| C7 | C6 | N1 | H5 | 120.2° | 119.9° |
| C7 | C6 | N1 | H6 | 120.2° | 120.1° |
| C7 | C6 | H5 | H6 | 119.5° | 120.0° |
| C6 | C7 | C8 | H8 | 0.4° | 0.1° |
| C30 | C31 | N8 | C32 | 179.7° | 180.0° |
| C30 | C31 | C32 | C33 | 82.7° | 90.0° |
| C30 | C31 | C32 | H18 | 37.8° | 150.0° |
| C30 | C31 | C32 | H19 | 156.9° | 30.0° |
| N7 | C28 | N1 | C5 | 179.7° | 180.0° |
| N7 | C28 | N1 | C6 | 4.3° | 0.1° |
| C28 | N1 | C5 | C3 | 179.0° | 180.0° |
| C28 | N1 | C5 | C6 | 176.1° | 179.9° |
| C28 | N1 | C6 | H5 | 32.6° | 150.1° |
| C28 | N1 | C6 | H6 | 152.2° | 30.1° |
| N1 | C28 | N7 | H29 | 19.5° | 0.0° |
| C2 | C3 | C5 | O | 179.7° | 180.0° |
| C2 | C3 | C5 | N1 | 179.6° | 179.9° |
| C2 | C3 | O | C4 | 14.3° | 0.0° |
| C3 | C5 | N1 | C6 | 2.9° | 0.1° |
| C5 | C3 | O | C4 | 166.1° | 180.0° |
| C5 | C3 | C2 | H1 | 179.7° | 180.0° |
| N1 | C5 | C3 | O | 0.1° | 0.1° |
| C5 | N1 | C6 | H5 | 152.1° | 30.0° |
| C5 | N1 | C6 | H6 | 32.5° | 150.0° |
| O | C3 | C2 | H1 | 0.7° | 0.0° |
| C3 | O | C4 | H2 | 180.0° | 60.0° |
| C3 | O | C4 | H3 | 60.0° | 60.0° |
| C3 | O | C4 | H4 | 60.0° | 180.0° |
| N1 | C6 | H5 | H6 | 119.4° | 120.0° |
| N1 | C6 | C7 | H7 | 173.3° | 54.9° |
| N8 | C31 | C32 | C33 | 96.9° | 90.0° |
| N8 | C31 | C32 | H18 | 142.7° | 30.1° |
| N8 | C31 | C32 | H19 | 23.5° | 150.0° |
| C31 | C32 | C33 | H18 | 120.4° | 120.1° |
| C31 | C32 | C33 | H19 | 120.4° | 120.0° |
| C31 | C32 | H18 | H19 | 118.7° | 120.0° |
| C31 | C32 | C33 | H20 | 180.0° | 59.9° |
| C31 | C32 | C33 | H21 | 60.0° | 60.0° |
| C31 | C32 | C33 | H22 | 60.0° | 180.0° |
| O | C4 | H2 | H3 | 120.0° | 120.0° |
| O | C4 | H2 | H4 | 120.0° | 120.0° |
| O | C4 | H3 | H4 | 120.0° | 120.0° |
| C33 | C32 | H18 | H19 | 118.6° | 119.9° |
| C32 | C33 | H20 | H21 | 120.0° | 119.9° |
| C32 | C33 | H20 | H22 | 120.0° | 120.1° |
| C32 | C33 | H21 | H22 | 120.0° | 120.1° |
| H2 | C4 | H3 | H4 | 120.0° | 119.9° |
| H5 | C6 | C7 | H7 | 66.6° | 65.0° |
| H6 | C6 | C7 | H7 | 53.1° | 175.0° |
| H7 | C7 | C8 | H8 | 179.6° | 180.0° |
| H8 | C8 | C9 | H30 | 54.1° | 65.0° |
| H8 | C8 | C9 | H31 | 65.3° | 175.0° |
| H9 | C12 | C13 | H38 | 85.7° | 180.0° |
| H9 | C12 | C13 | H39 | 155.3° | 60.0° |
| H10 | C12 | C13 | H38 | 35.2° | 60.0° |
| H10 | C12 | C13 | H39 | 83.8° | 179.9° |
| H13 | C24 | C25 | H33 | 59.5° | 60.0° |
| H13 | C24 | C25 | H34 | 60.5° | 60.0° |
| H13 | C24 | C25 | H35 | 179.5° | 180.0° |
| H14 | C24 | C25 | H33 | 59.6° | 180.0° |
| H14 | C24 | C25 | H34 | 179.6° | 60.0° |
| H14 | C24 | C25 | H35 | 60.5° | 59.9° |
| H15 | C27 | H16 | H17 | 120.0° | 120.0° |
| H18 | C32 | C33 | H20 | 59.6° | 180.0° |
| H18 | C32 | C33 | H21 | 179.6° | 60.1° |
| H18 | C32 | C33 | H22 | 60.4° | 60.0° |
| H19 | C32 | C33 | H20 | 59.6° | 60.1° |
| H19 | C32 | C33 | H21 | 60.4° | 180.0° |
| H19 | C32 | C33 | H22 | 179.6° | 59.9° |
| H20 | C33 | H21 | H22 | 120.0° | 120.0° |
| H23 | C35 | H24 | H25 | 120.0° | 120.1° |
| H33 | C25 | H34 | H35 | 120.0° | 120.0° |
| H38 | C13 | C14 | H40 | 148.9° | 180.0° |
| H38 | C13 | C14 | H41 | 28.6° | 60.0° |
| H39 | C13 | C14 | H40 | 92.0° | 60.0° |
| H39 | C13 | C14 | H41 | 147.6° | 180.0° |
| H40 | C14 | O2 | H42 | 60.2° | 59.9° |
| H41 | C14 | O2 | H42 | 60.2° | 60.0° |
