A1BNT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.55Å | 1.55Å | |
| C6 | C5 | sing | 1.55Å | 1.55Å | |
| C7 | N2 | sing | 1.48Å | 1.47Å | |
| O4 | C10 | doub | 1.21Å | 1.21Å | |
| C28 | C26 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.54Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | N3 | sing | 1.35Å | 1.34Å | |
| N2 | C4 | sing | 1.47Å | 1.45Å | |
| N2 | C8 | sing | 1.35Å | 1.32Å | |
| C9 | C26 | sing | 1.53Å | 1.52Å | |
| C9 | N3 | sing | 1.47Å | 1.45Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C11 | N4 | sing | 1.47Å | 1.46Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | C29 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.51Å | 1.48Å | |
| C8 | O3 | doub | 1.21Å | 1.22Å | |
| S | C37 | sing | 1.71Å | 1.72Å | Aromatic |
| S | C36 | sing | 1.76Å | 1.75Å | Aromatic |
| C3 | O1 | doub | 1.21Å | 1.20Å | |
| C3 | N1 | sing | 1.35Å | 1.32Å | |
| N4 | C15 | sing | 1.47Å | 1.45Å | |
| N4 | C12 | sing | 1.47Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C37 | N9 | doub | 1.29Å | 1.29Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.37Å | Aromatic |
| C32 | C33 | sing | 1.40Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 1.44Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C36 | C33 | sing | 1.48Å | 1.45Å | |
| C36 | C38 | doub | 1.35Å | 1.34Å | Aromatic |
| C33 | C34 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | N5 | sing | 1.47Å | 1.45Å | |
| N9 | C38 | sing | 1.31Å | 1.31Å | Aromatic |
| C30 | C2 | sing | 1.51Å | 1.50Å | |
| C30 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C38 | C39 | sing | 1.51Å | 1.50Å | |
| C13 | N5 | sing | 1.47Å | 1.45Å | |
| C34 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| N5 | C16 | sing | 1.40Å | 1.39Å | |
| N8 | C19 | sing | 1.39Å | 1.39Å | |
| C16 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N7 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| N7 | N6 | doub | 1.28Å | 1.28Å | Aromatic |
| C18 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| C18 | C20 | sing | 1.48Å | 1.49Å | |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | O5 | sing | 1.36Å | 1.35Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H32 | sing | 1.09Å | 1.10Å | |
| N8 | H33 | sing | 0.97Å | 1.00Å | |
| N8 | H34 | sing | 0.97Å | 1.00Å | |
| C23 | H35 | sing | 1.08Å | 1.08Å | |
| O5 | H36 | sing | 0.97Å | 0.95Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C31 | H43 | sing | 1.08Å | 1.08Å | |
| C32 | H44 | sing | 1.08Å | 1.08Å | |
| C34 | H45 | sing | 1.08Å | 1.08Å | |
| C35 | H46 | sing | 1.08Å | 1.08Å | |
| C37 | H47 | sing | 1.08Å | 1.08Å | |
| C39 | H48 | sing | 1.09Å | 1.10Å | |
| C39 | H49 | sing | 1.09Å | 1.10Å | |
| C39 | H50 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C6 | C7 | 110.9° | 111.0° |
| O2 | C6 | C5 | 111.7° | 111.0° |
| O2 | C6 | H6 | 111.4° | 110.9° |
| C6 | O2 | H24 | 109.5° | 114.0° |
| C7 | C6 | C5 | 103.5° | 101.6° |
| C6 | C7 | N2 | 106.7° | 104.9° |
| C7 | C6 | H6 | 109.6° | 111.0° |
| C6 | C7 | H7 | 110.2° | 110.4° |
| C6 | C7 | H8 | 110.2° | 110.4° |
| C6 | C5 | C4 | 104.8° | 102.9° |
| C6 | C5 | H4 | 110.6° | 110.8° |
| C6 | C5 | H5 | 110.6° | 110.9° |
| C5 | C6 | H6 | 109.6° | 110.9° |
| C7 | N2 | C4 | 109.9° | 108.5° |
| C7 | N2 | C8 | 128.3° | 125.7° |
| N2 | C7 | H7 | 110.2° | 110.4° |
| N2 | C7 | H8 | 110.2° | 110.3° |
| O4 | C10 | C11 | 119.6° | 120.0° |
| O4 | C10 | N3 | 121.5° | 120.0° |
| C28 | C26 | C9 | 105.6° | 109.5° |
| C28 | C26 | C27 | 110.5° | 109.5° |
| C28 | C26 | C29 | 107.5° | 109.5° |
| C26 | C28 | H17 | 109.5° | 109.4° |
| C26 | C28 | H18 | 109.4° | 109.5° |
| C26 | C28 | H19 | 109.5° | 109.4° |
| C5 | C4 | N2 | 108.4° | 107.4° |
| C5 | C4 | C3 | 107.3° | 109.8° |
| C5 | C4 | H3 | 109.1° | 109.9° |
| C4 | C5 | H4 | 110.6° | 110.7° |
| C4 | C5 | H5 | 110.6° | 110.6° |
| C11 | C10 | N3 | 118.9° | 120.0° |
| C10 | C11 | N4 | 109.5° | 109.5° |
| C10 | C11 | H26 | 109.5° | 109.5° |
| C10 | C11 | H27 | 109.5° | 109.5° |
| C10 | N3 | C9 | 123.2° | 120.0° |
| C10 | N3 | H2 | 118.4° | 120.0° |
| C4 | N2 | C8 | 121.8° | 125.8° |
| N2 | C4 | C3 | 112.0° | 109.9° |
| N2 | C4 | H3 | 110.2° | 109.9° |
| N2 | C8 | C9 | 121.4° | 120.0° |
| N2 | C8 | O3 | 117.4° | 120.0° |
| C26 | C9 | N3 | 108.1° | 109.4° |
| C26 | C9 | C8 | 113.7° | 109.5° |
| C9 | C26 | C27 | 111.2° | 109.5° |
| C9 | C26 | C29 | 113.0° | 109.5° |
| C26 | C9 | H25 | 109.8° | 109.5° |
| N3 | C9 | C8 | 104.1° | 109.4° |
| C9 | N3 | H2 | 118.4° | 120.0° |
| N3 | C9 | H25 | 110.9° | 109.5° |
| C9 | C8 | O3 | 121.2° | 120.1° |
| C8 | C9 | H25 | 110.2° | 109.5° |
| C11 | N4 | C15 | 110.9° | 111.0° |
| C11 | N4 | C12 | 111.4° | 111.0° |
| N4 | C11 | H26 | 109.4° | 109.4° |
| N4 | C11 | H27 | 109.5° | 109.4° |
| C27 | C26 | C29 | 108.8° | 109.5° |
| C26 | C27 | H37 | 109.5° | 109.5° |
| C26 | C27 | H38 | 109.4° | 109.4° |
| C26 | C27 | H39 | 109.5° | 109.5° |
| C26 | C29 | H40 | 109.5° | 109.5° |
| C26 | C29 | H41 | 109.4° | 109.5° |
| C26 | C29 | H42 | 109.5° | 109.4° |
| C4 | C3 | O1 | 121.1° | 120.0° |
| C4 | C3 | N1 | 115.2° | 120.0° |
| C3 | C4 | H3 | 109.8° | 109.9° |
| C37 | S | C36 | 89.1° | 90.3° |
| S | C37 | N9 | 111.3° | 110.4° |
| S | C37 | H47 | 124.3° | 124.8° |
| S | C36 | C33 | 122.6° | 126.1° |
| S | C36 | C38 | 108.9° | 107.8° |
| O1 | C3 | N1 | 123.7° | 120.0° |
| C3 | N1 | C2 | 122.6° | 120.0° |
| C3 | N1 | H1 | 118.7° | 120.1° |
| C15 | N4 | C12 | 108.6° | 110.9° |
| N4 | C15 | C14 | 107.6° | 109.3° |
| N4 | C15 | H11 | 109.9° | 109.5° |
| N4 | C15 | H12 | 109.9° | 109.5° |
| N4 | C12 | C13 | 108.1° | 109.3° |
| N4 | C12 | H29 | 109.8° | 109.5° |
| N4 | C12 | H30 | 109.8° | 109.5° |
| C15 | C14 | N5 | 106.3° | 109.4° |
| C14 | C15 | H11 | 109.9° | 109.5° |
| C14 | C15 | H12 | 109.9° | 109.5° |
| C15 | C14 | H31 | 110.2° | 109.5° |
| C15 | C14 | H32 | 110.3° | 109.5° |
| C37 | N9 | C38 | 116.0° | 117.3° |
| N9 | C37 | H47 | 124.3° | 124.9° |
| C31 | C32 | C33 | 121.6° | 119.8° |
| C32 | C31 | C30 | 119.3° | 120.1° |
| C32 | C31 | H43 | 120.4° | 119.9° |
| C31 | C32 | H44 | 119.2° | 120.1° |
| C32 | C33 | C36 | 116.0° | 120.1° |
| C32 | C33 | C34 | 119.8° | 119.7° |
| C33 | C32 | H44 | 119.2° | 120.1° |
| C31 | C30 | C2 | 120.7° | 119.8° |
| C31 | C30 | C35 | 119.1° | 120.3° |
| C30 | C31 | H43 | 120.4° | 120.0° |
| N1 | C2 | C30 | 109.9° | 109.4° |
| N1 | C2 | C1 | 106.0° | 109.5° |
| C2 | N1 | H1 | 118.7° | 120.0° |
| N1 | C2 | H23 | 111.9° | 109.5° |
| C12 | C13 | N5 | 105.4° | 109.4° |
| C12 | C13 | H9 | 110.5° | 109.4° |
| C12 | C13 | H10 | 110.5° | 109.5° |
| C13 | C12 | H29 | 109.8° | 109.5° |
| C13 | C12 | H30 | 109.8° | 109.4° |
| C33 | C36 | C38 | 128.3° | 126.1° |
| C36 | C33 | C34 | 124.2° | 120.1° |
| C36 | C38 | N9 | 114.6° | 114.2° |
| C36 | C38 | C39 | 123.7° | 122.9° |
| C33 | C34 | C35 | 118.1° | 119.8° |
| C33 | C34 | H45 | 120.9° | 120.1° |
| C14 | N5 | C13 | 109.3° | 110.9° |
| C14 | N5 | C16 | 113.0° | 111.0° |
| N5 | C14 | H31 | 110.3° | 109.5° |
| N5 | C14 | H32 | 110.3° | 109.4° |
| N9 | C38 | C39 | 121.6° | 122.9° |
| C2 | C30 | C35 | 120.1° | 119.8° |
| C30 | C2 | C1 | 107.3° | 109.4° |
| C30 | C2 | H23 | 110.9° | 109.5° |
| C30 | C35 | C34 | 122.1° | 120.2° |
| C30 | C35 | H46 | 119.0° | 119.9° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C1 | C2 | H23 | 110.6° | 109.5° |
| C38 | C39 | H48 | 109.5° | 109.5° |
| C38 | C39 | H49 | 109.5° | 109.5° |
| C38 | C39 | H50 | 109.5° | 109.5° |
| C13 | N5 | C16 | 117.4° | 111.0° |
| N5 | C13 | H9 | 110.5° | 109.6° |
| N5 | C13 | H10 | 110.5° | 109.5° |
| C35 | C34 | H45 | 121.0° | 120.1° |
| C34 | C35 | H46 | 118.9° | 119.9° |
| N5 | C16 | C19 | 118.0° | 121.1° |
| N5 | C16 | C17 | 124.0° | 121.0° |
| N8 | C19 | C16 | 117.8° | 120.1° |
| N8 | C19 | N7 | 121.6° | 120.1° |
| C19 | N8 | H33 | 109.5° | 120.0° |
| C19 | N8 | H34 | 109.4° | 120.0° |
| C19 | C16 | C17 | 118.0° | 117.9° |
| C16 | C19 | N7 | 120.6° | 119.8° |
| C16 | C17 | C18 | 118.0° | 117.8° |
| C16 | C17 | H13 | 121.0° | 121.1° |
| C19 | N7 | N6 | 121.3° | 122.3° |
| C17 | C18 | N6 | 118.7° | 119.8° |
| C17 | C18 | C20 | 121.5° | 120.1° |
| C18 | C17 | H13 | 121.0° | 121.1° |
| N7 | N6 | C18 | 123.4° | 122.3° |
| N6 | C18 | C20 | 119.6° | 120.1° |
| C18 | C20 | C21 | 121.0° | 120.2° |
| C18 | C20 | C25 | 120.4° | 120.2° |
| C20 | C21 | C22 | 120.4° | 119.9° |
| C21 | C20 | C25 | 118.5° | 119.7° |
| C20 | C21 | H14 | 119.8° | 120.0° |
| C21 | C22 | C23 | 120.5° | 120.2° |
| C22 | C21 | H14 | 119.8° | 120.1° |
| C21 | C22 | H15 | 119.7° | 119.9° |
| C20 | C25 | O5 | 121.6° | 120.1° |
| C20 | C25 | C24 | 120.5° | 119.8° |
| C22 | C23 | C24 | 120.1° | 120.3° |
| C23 | C22 | H15 | 119.8° | 119.9° |
| C22 | C23 | H35 | 119.9° | 119.8° |
| O5 | C25 | C24 | 117.9° | 120.1° |
| C25 | O5 | H36 | 109.5° | 114.0° |
| C25 | C24 | C23 | 119.9° | 120.1° |
| C25 | C24 | H16 | 120.0° | 120.0° |
| C23 | C24 | H16 | 120.0° | 120.0° |
| C24 | C23 | H35 | 120.0° | 119.9° |
| H4 | C5 | H5 | 109.5° | 110.7° |
| H7 | C7 | H8 | 109.5° | 110.4° |
| H9 | C13 | H10 | 109.5° | 109.4° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H17 | C28 | H18 | 109.5° | 109.6° |
| H17 | C28 | H19 | 109.5° | 109.5° |
| H18 | C28 | H19 | 109.5° | 109.5° |
| H20 | C1 | H21 | 109.4° | 109.4° |
| H20 | C1 | H22 | 109.5° | 109.4° |
| H21 | C1 | H22 | 109.5° | 109.5° |
| H26 | C11 | H27 | 109.5° | 109.5° |
| H29 | C12 | H30 | 109.5° | 109.6° |
| H31 | C14 | H32 | 109.5° | 109.5° |
| H33 | N8 | H34 | 109.5° | 120.0° |
| H37 | C27 | H38 | 109.5° | 109.5° |
| H37 | C27 | H39 | 109.5° | 109.5° |
| H38 | C27 | H39 | 109.5° | 109.5° |
| H40 | C29 | H41 | 109.4° | 109.5° |
| H40 | C29 | H42 | 109.5° | 109.4° |
| H41 | C29 | H42 | 109.5° | 109.5° |
| H48 | C39 | H49 | 109.5° | 109.4° |
| H48 | C39 | H50 | 109.4° | 109.4° |
| H49 | C39 | H50 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C6 | C7 | C5 | 119.9° | 118.1° |
| O2 | C6 | C7 | H6 | 123.3° | 123.9° |
| O2 | C6 | C5 | H6 | 123.9° | 123.8° |
| O2 | C6 | C7 | N2 | 95.1° | 155.1° |
| O2 | C6 | C5 | C4 | 94.5° | 153.6° |
| O2 | C6 | C5 | H4 | 24.8° | 88.0° |
| O2 | C6 | C5 | H5 | 146.3° | 35.3° |
| O2 | C6 | C7 | H7 | 145.3° | 86.0° |
| O2 | C6 | C7 | H8 | 24.5° | 36.3° |
| C7 | C6 | C5 | H6 | 116.8° | 118.1° |
| C6 | C7 | N2 | H7 | 119.6° | 118.9° |
| C6 | C7 | N2 | H8 | 119.6° | 118.9° |
| C7 | C6 | C5 | C4 | 24.8° | 35.5° |
| C6 | C7 | N2 | C4 | 15.2° | 24.1° |
| C6 | C7 | N2 | C8 | 163.3° | 155.9° |
| C7 | C6 | C5 | H4 | 144.1° | 153.9° |
| C7 | C6 | C5 | H5 | 94.4° | 82.9° |
| C6 | C7 | H7 | H8 | 121.3° | 122.4° |
| C7 | C6 | O2 | H24 | 180.0° | 61.4° |
| C5 | C6 | C7 | N2 | 24.8° | 37.0° |
| C6 | C5 | C4 | H4 | 119.3° | 118.4° |
| C6 | C5 | C4 | H5 | 119.3° | 118.5° |
| C6 | C5 | C4 | N2 | 16.7° | 22.2° |
| C6 | C5 | C4 | C3 | 137.8° | 97.3° |
| C6 | C5 | C4 | H3 | 103.3° | 141.7° |
| C6 | C5 | H4 | H5 | 122.2° | 123.4° |
| C5 | C6 | C7 | H7 | 94.8° | 155.8° |
| C5 | C6 | C7 | H8 | 144.3° | 81.8° |
| C5 | C6 | O2 | H24 | 65.1° | 173.6° |
| C7 | N2 | C4 | C5 | 1.0° | 1.0° |
| C7 | N2 | C4 | C8 | 178.7° | 180.0° |
| C7 | N2 | C8 | C9 | 0.5° | 5.5° |
| C7 | N2 | C4 | C3 | 119.2° | 120.4° |
| C7 | N2 | C8 | O3 | 179.3° | 174.6° |
| C7 | N2 | C4 | H3 | 118.4° | 118.5° |
| N2 | C7 | C6 | H6 | 141.6° | 81.0° |
| N2 | C7 | H7 | H8 | 121.3° | 122.2° |
| O4 | C10 | C11 | N3 | 179.6° | 180.0° |
| O4 | C10 | N3 | C9 | 0.0° | 0.0° |
| O4 | C10 | C11 | N4 | 147.0° | 0.0° |
| O4 | C10 | N3 | H2 | 179.9° | 180.0° |
| O4 | C10 | C11 | H26 | 27.0° | 120.0° |
| O4 | C10 | C11 | H27 | 93.1° | 119.9° |
| C28 | C26 | C9 | C27 | 120.0° | 120.0° |
| C28 | C26 | C9 | C29 | 117.2° | 120.1° |
| C28 | C26 | C9 | N3 | 81.8° | 59.6° |
| C28 | C26 | C9 | C8 | 163.2° | 179.5° |
| C28 | C26 | C27 | C29 | 117.8° | 120.1° |
| C26 | C28 | H17 | H18 | 120.0° | 120.0° |
| C26 | C28 | H17 | H19 | 120.0° | 119.9° |
| C26 | C28 | H18 | H19 | 120.0° | 119.9° |
| C28 | C26 | C9 | H25 | 39.2° | 60.4° |
| C28 | C26 | C27 | H37 | 180.0° | 175.1° |
| C28 | C26 | C27 | H38 | 60.0° | 64.9° |
| C28 | C26 | C27 | H39 | 60.0° | 55.0° |
| C28 | C26 | C29 | H40 | 180.0° | 59.9° |
| C28 | C26 | C29 | H41 | 60.0° | 180.0° |
| C28 | C26 | C29 | H42 | 60.0° | 60.0° |
| C5 | C4 | N2 | C3 | 118.1° | 119.4° |
| C5 | C4 | N2 | H3 | 119.4° | 119.5° |
| C5 | C4 | N2 | C8 | 179.7° | 179.0° |
| C5 | C4 | C3 | H3 | 118.5° | 121.0° |
| C5 | C4 | C3 | O1 | 94.7° | 118.3° |
| C5 | C4 | C3 | N1 | 84.5° | 61.7° |
| C4 | C5 | H4 | H5 | 122.2° | 123.1° |
| C4 | C5 | C6 | H6 | 141.6° | 82.6° |
| C11 | C10 | N3 | C9 | 179.6° | 180.0° |
| C10 | C11 | N4 | H26 | 120.0° | 120.0° |
| C10 | C11 | N4 | H27 | 120.0° | 120.0° |
| C10 | C11 | N4 | C15 | 139.1° | 170.0° |
| C10 | C11 | N4 | C12 | 99.7° | 66.2° |
| C11 | C10 | N3 | H2 | 0.5° | 0.0° |
| C10 | C11 | H26 | H27 | 120.0° | 120.1° |
| C10 | N3 | C9 | C26 | 108.2° | 85.1° |
| C10 | N3 | C9 | H2 | 180.0° | 179.9° |
| C10 | N3 | C9 | C8 | 130.7° | 155.0° |
| N3 | C10 | C11 | N4 | 33.4° | 180.0° |
| C10 | N3 | C9 | H25 | 12.2° | 35.0° |
| N3 | C10 | C11 | H26 | 153.4° | 60.0° |
| N3 | C10 | C11 | H27 | 86.5° | 60.0° |
| C4 | N2 | C8 | C9 | 177.9° | 174.6° |
| N2 | C4 | C3 | H3 | 122.7° | 121.1° |
| C4 | N2 | C8 | O3 | 0.9° | 5.4° |
| N2 | C4 | C3 | O1 | 24.1° | 0.4° |
| N2 | C4 | C3 | N1 | 156.6° | 179.6° |
| N2 | C4 | C5 | H4 | 136.0° | 140.6° |
| N2 | C4 | C5 | H5 | 102.5° | 96.3° |
| C4 | N2 | C7 | H7 | 104.4° | 143.0° |
| C4 | N2 | C7 | H8 | 134.8° | 94.8° |
| N2 | C8 | C9 | C26 | 105.2° | 96.3° |
| N2 | C8 | C9 | N3 | 137.5° | 143.8° |
| N2 | C8 | C9 | O3 | 178.8° | 179.9° |
| C8 | N2 | C4 | C3 | 62.2° | 59.6° |
| C8 | N2 | C4 | H3 | 60.3° | 61.5° |
| C8 | N2 | C7 | H7 | 77.1° | 37.1° |
| C8 | N2 | C7 | H8 | 43.8° | 85.2° |
| N2 | C8 | C9 | H25 | 18.6° | 23.8° |
| C26 | C9 | N3 | C8 | 121.2° | 120.0° |
| C26 | C9 | N3 | H25 | 120.4° | 120.0° |
| C26 | C9 | C8 | H25 | 123.8° | 120.0° |
| C9 | C26 | C27 | C29 | 125.2° | 120.0° |
| C26 | C9 | C8 | O3 | 76.0° | 83.7° |
| C26 | C9 | N3 | H2 | 71.8° | 95.0° |
| C9 | C26 | C28 | H17 | 180.0° | 180.0° |
| C9 | C26 | C28 | H18 | 60.0° | 59.9° |
| C9 | C26 | C28 | H19 | 60.0° | 60.1° |
| C9 | C26 | C27 | H37 | 63.0° | 64.9° |
| C9 | C26 | C27 | H38 | 57.0° | 55.0° |
| C9 | C26 | C27 | H39 | 177.0° | 175.0° |
| C9 | C26 | C29 | H40 | 63.9° | 60.1° |
| C9 | C26 | C29 | H41 | 176.1° | 60.0° |
| C9 | C26 | C29 | H42 | 56.1° | 180.0° |
| N3 | C9 | C8 | H25 | 118.9° | 120.0° |
| N3 | C9 | C26 | C27 | 158.2° | 179.6° |
| N3 | C9 | C26 | C29 | 35.4° | 60.5° |
| N3 | C9 | C8 | O3 | 41.3° | 36.3° |
| C8 | C9 | C26 | C27 | 43.3° | 60.5° |
| C8 | C9 | C26 | C29 | 79.6° | 59.5° |
| C8 | C9 | N3 | H2 | 49.4° | 25.0° |
| C11 | N4 | C15 | C12 | 122.7° | 123.8° |
| C11 | N4 | C15 | C14 | 174.5° | 176.8° |
| C11 | N4 | C12 | C13 | 173.6° | 176.8° |
| C11 | N4 | C15 | H11 | 54.8° | 56.9° |
| C11 | N4 | C15 | H12 | 65.8° | 63.2° |
| N4 | C11 | H26 | H27 | 120.0° | 119.9° |
| C11 | N4 | C12 | H29 | 66.6° | 56.8° |
| C11 | N4 | C12 | H30 | 53.8° | 63.3° |
| C27 | C26 | C28 | H17 | 59.6° | 60.0° |
| C27 | C26 | C28 | H18 | 60.4° | 60.0° |
| C27 | C26 | C28 | H19 | 179.6° | 180.0° |
| C27 | C26 | C9 | H25 | 80.7° | 59.6° |
| C26 | C27 | H37 | H38 | 120.0° | 120.0° |
| C26 | C27 | H37 | H39 | 120.0° | 120.0° |
| C26 | C27 | H38 | H39 | 120.0° | 120.0° |
| C27 | C26 | C29 | H40 | 60.2° | 180.0° |
| C27 | C26 | C29 | H41 | 59.7° | 59.9° |
| C27 | C26 | C29 | H42 | 179.7° | 60.1° |
| C29 | C26 | C28 | H17 | 59.1° | 60.0° |
| C29 | C26 | C28 | H18 | 179.1° | 179.9° |
| C29 | C26 | C28 | H19 | 60.9° | 59.9° |
| C29 | C26 | C9 | H25 | 156.5° | 179.5° |
| C29 | C26 | C27 | H37 | 62.2° | 55.0° |
| C29 | C26 | C27 | H38 | 177.8° | 175.0° |
| C29 | C26 | C27 | H39 | 57.8° | 65.0° |
| C26 | C29 | H40 | H41 | 120.0° | 120.0° |
| C26 | C29 | H40 | H42 | 120.0° | 119.9° |
| C26 | C29 | H41 | H42 | 120.0° | 119.9° |
| C4 | C3 | O1 | N1 | 179.2° | 180.0° |
| C4 | C3 | N1 | C2 | 179.4° | 180.0° |
| C4 | C3 | N1 | H1 | 0.6° | 0.2° |
| C3 | C4 | C5 | H4 | 102.9° | 21.2° |
| C3 | C4 | C5 | H5 | 18.5° | 144.3° |
| O3 | C8 | C9 | H25 | 160.2° | 156.3° |
| S | C37 | N9 | H47 | 180.0° | 180.0° |
| C37 | S | C36 | C33 | 177.4° | 180.0° |
| C37 | S | C36 | C38 | 1.1° | 0.2° |
| S | C37 | N9 | C38 | 0.2° | 0.3° |
| C36 | S | C37 | N9 | 0.5° | 0.0° |
| S | C36 | C33 | C32 | 35.4° | 47.4° |
| S | C36 | C33 | C38 | 175.5° | 179.7° |
| S | C36 | C33 | C34 | 145.6° | 132.6° |
| S | C36 | C38 | N9 | 1.5° | 0.5° |
| S | C36 | C38 | C39 | 179.0° | 179.7° |
| C36 | S | C37 | H47 | 179.5° | 180.0° |
| O1 | C3 | N1 | C2 | 0.2° | 0.0° |
| O1 | C3 | N1 | H1 | 179.8° | 179.8° |
| O1 | C3 | C4 | H3 | 146.8° | 120.7° |
| C3 | N1 | C2 | H1 | 180.0° | 179.8° |
| C3 | N1 | C2 | C30 | 109.8° | 154.8° |
| C3 | N1 | C2 | C1 | 134.5° | 85.3° |
| N1 | C3 | C4 | H3 | 33.9° | 59.3° |
| C3 | N1 | C2 | H23 | 13.8° | 34.8° |
| N4 | C15 | C14 | H11 | 119.7° | 119.9° |
| N4 | C15 | C14 | H12 | 119.7° | 120.0° |
| C15 | N4 | C12 | C13 | 63.9° | 59.3° |
| N4 | C15 | C14 | N5 | 62.8° | 58.4° |
| N4 | C15 | H11 | H12 | 120.8° | 120.1° |
| C15 | N4 | C11 | H26 | 19.1° | 50.0° |
| C15 | N4 | C11 | H27 | 100.9° | 70.0° |
| C15 | N4 | C12 | H29 | 55.9° | 179.3° |
| C15 | N4 | C12 | H30 | 176.3° | 60.6° |
| N4 | C15 | C14 | H31 | 56.6° | 61.6° |
| N4 | C15 | C14 | H32 | 177.6° | 178.4° |
| C12 | N4 | C15 | C14 | 62.8° | 59.4° |
| N4 | C12 | C13 | H29 | 119.8° | 120.0° |
| N4 | C12 | C13 | H30 | 119.8° | 119.9° |
| N4 | C12 | C13 | N5 | 64.0° | 58.3° |
| N4 | C12 | C13 | H9 | 176.6° | 178.4° |
| N4 | C12 | C13 | H10 | 55.4° | 61.7° |
| C12 | N4 | C15 | H11 | 177.6° | 179.3° |
| C12 | N4 | C15 | H12 | 57.0° | 60.6° |
| C12 | N4 | C11 | H26 | 140.3° | 173.8° |
| C12 | N4 | C11 | H27 | 20.3° | 53.8° |
| N4 | C12 | H29 | H30 | 120.6° | 120.1° |
| C15 | C14 | N5 | H31 | 119.5° | 120.0° |
| C15 | C14 | N5 | H32 | 119.5° | 120.0° |
| C15 | C14 | N5 | C13 | 66.2° | 59.3° |
| C15 | C14 | N5 | C16 | 161.0° | 176.8° |
| C14 | C15 | H11 | H12 | 120.9° | 120.1° |
| C15 | C14 | H31 | H32 | 121.5° | 120.1° |
| C37 | N9 | C38 | C36 | 1.1° | 0.5° |
| C37 | N9 | C38 | C39 | 179.3° | 179.7° |
| C31 | C32 | C33 | H44 | 180.0° | 179.9° |
| C32 | C31 | C30 | H43 | 180.0° | 180.0° |
| C31 | C32 | C33 | C36 | 179.2° | 180.0° |
| C31 | C32 | C33 | C34 | 0.2° | 0.1° |
| C32 | C31 | C30 | C2 | 179.5° | 180.0° |
| C32 | C31 | C30 | C35 | 0.7° | 0.3° |
| C33 | C32 | C31 | C30 | 0.3° | 0.1° |
| C32 | C33 | C36 | C34 | 178.9° | 180.0° |
| C32 | C33 | C36 | C38 | 140.1° | 132.3° |
| C32 | C33 | C34 | C35 | 0.3° | 0.3° |
| C33 | C32 | C31 | H43 | 179.7° | 179.9° |
| C32 | C33 | C34 | H45 | 179.7° | 180.0° |
| C31 | C30 | C2 | N1 | 13.9° | 39.7° |
| C31 | C30 | C2 | C35 | 178.9° | 179.7° |
| C31 | C30 | C2 | C1 | 101.0° | 80.3° |
| C31 | C30 | C35 | C34 | 0.6° | 0.6° |
| C31 | C30 | C2 | H23 | 138.0° | 159.7° |
| C30 | C31 | C32 | H44 | 179.7° | 179.9° |
| C31 | C30 | C35 | H46 | 179.4° | 179.7° |
| N1 | C2 | C30 | C1 | 114.9° | 120.0° |
| N1 | C2 | C30 | H23 | 124.2° | 120.0° |
| N1 | C2 | C30 | C35 | 167.3° | 140.0° |
| N1 | C2 | C1 | H23 | 121.5° | 120.1° |
| N1 | C2 | C1 | H20 | 180.0° | 60.0° |
| N1 | C2 | C1 | H21 | 60.0° | 59.9° |
| N1 | C2 | C1 | H22 | 60.0° | 180.0° |
| C12 | C13 | N5 | C14 | 66.5° | 59.3° |
| C12 | C13 | N5 | H9 | 119.4° | 120.0° |
| C12 | C13 | N5 | H10 | 119.4° | 120.0° |
| C12 | C13 | N5 | C16 | 163.1° | 176.8° |
| C12 | C13 | H9 | H10 | 121.9° | 120.0° |
| C13 | C12 | H29 | H30 | 120.6° | 120.0° |
| C33 | C36 | C38 | N9 | 177.5° | 179.8° |
| C33 | C36 | C38 | C39 | 3.0° | 0.1° |
| C36 | C33 | C34 | C35 | 179.2° | 179.7° |
| C36 | C33 | C32 | H44 | 0.8° | 0.1° |
| C36 | C33 | C34 | H45 | 0.8° | 0.0° |
| C38 | C36 | C33 | C34 | 38.8° | 47.7° |
| C36 | C38 | N9 | C39 | 179.6° | 179.8° |
| C36 | C38 | C39 | H48 | 179.5° | 94.2° |
| C36 | C38 | C39 | H49 | 59.5° | 145.8° |
| C36 | C38 | C39 | H50 | 60.5° | 25.8° |
| C33 | C34 | C35 | C30 | 0.1° | 0.6° |
| C33 | C34 | C35 | H45 | 180.0° | 179.7° |
| C34 | C33 | C32 | H44 | 179.8° | 179.9° |
| C33 | C34 | C35 | H46 | 179.9° | 179.7° |
| C14 | N5 | C13 | C16 | 130.4° | 123.9° |
| C14 | N5 | C16 | C19 | 82.9° | 116.2° |
| C14 | N5 | C16 | C17 | 97.0° | 63.8° |
| C14 | N5 | C13 | H9 | 174.1° | 179.3° |
| C14 | N5 | C13 | H10 | 52.9° | 60.7° |
| N5 | C14 | C15 | H11 | 177.4° | 178.4° |
| N5 | C14 | C15 | H12 | 56.9° | 61.5° |
| N5 | C14 | H31 | H32 | 121.5° | 120.0° |
| C38 | N9 | C37 | H47 | 179.8° | 179.7° |
| N9 | C38 | C39 | H48 | 0.0° | 85.6° |
| N9 | C38 | C39 | H49 | 120.0° | 34.4° |
| N9 | C38 | C39 | H50 | 120.0° | 154.4° |
| C30 | C2 | C1 | H23 | 121.1° | 120.0° |
| C2 | C30 | C35 | C34 | 179.5° | 179.7° |
| C30 | C2 | N1 | H1 | 70.2° | 25.0° |
| C30 | C2 | C1 | H20 | 62.6° | 180.0° |
| C30 | C2 | C1 | H21 | 177.4° | 60.0° |
| C30 | C2 | C1 | H22 | 57.4° | 60.0° |
| C2 | C30 | C31 | H43 | 0.4° | 0.0° |
| C2 | C30 | C35 | H46 | 0.5° | 0.0° |
| C35 | C30 | C2 | C1 | 77.8° | 100.0° |
| C30 | C35 | C34 | H46 | 180.0° | 179.7° |
| C35 | C30 | C2 | H23 | 43.1° | 20.0° |
| C35 | C30 | C31 | H43 | 179.3° | 179.7° |
| C30 | C35 | C34 | H45 | 179.9° | 179.7° |
| C1 | C2 | N1 | H1 | 45.5° | 94.9° |
| C2 | C1 | H20 | H21 | 120.0° | 120.0° |
| C2 | C1 | H20 | H22 | 120.0° | 120.1° |
| C2 | C1 | H21 | H22 | 120.0° | 120.1° |
| C38 | C39 | H48 | H49 | 120.0° | 120.0° |
| C38 | C39 | H48 | H50 | 120.0° | 120.0° |
| C38 | C39 | H49 | H50 | 120.0° | 120.1° |
| C13 | N5 | C16 | C19 | 148.4° | 120.0° |
| C13 | N5 | C16 | C17 | 31.6° | 60.0° |
| N5 | C13 | H9 | H10 | 121.9° | 120.1° |
| N5 | C13 | C12 | H29 | 55.8° | 178.3° |
| N5 | C13 | C12 | H30 | 176.2° | 61.6° |
| C13 | N5 | C14 | H31 | 53.2° | 60.7° |
| C13 | N5 | C14 | H32 | 174.3° | 179.3° |
| N5 | C16 | C19 | N8 | 0.1° | 0.0° |
| N5 | C16 | C19 | C17 | 180.0° | 180.0° |
| N5 | C16 | C19 | N7 | 179.7° | 179.5° |
| N5 | C16 | C17 | C18 | 179.2° | 180.0° |
| C16 | N5 | C13 | H9 | 43.7° | 56.8° |
| C16 | N5 | C13 | H10 | 77.5° | 63.2° |
| N5 | C16 | C17 | H13 | 0.8° | 0.3° |
| C16 | N5 | C14 | H31 | 79.5° | 63.2° |
| C16 | N5 | C14 | H32 | 41.5° | 56.8° |
| N8 | C19 | C16 | N7 | 179.9° | 179.4° |
| N8 | C19 | C16 | C17 | 179.8° | 179.9° |
| N8 | C19 | N7 | N6 | 179.9° | 179.7° |
| C19 | N8 | H33 | H34 | 120.0° | 180.0° |
| C19 | C16 | C17 | C18 | 0.7° | 0.0° |
| C16 | C19 | N7 | N6 | 0.2° | 0.8° |
| C19 | C16 | C17 | H13 | 179.2° | 179.7° |
| C16 | C19 | N8 | H33 | 179.8° | 0.0° |
| C16 | C19 | N8 | H34 | 60.1° | 180.0° |
| C17 | C16 | C19 | N7 | 0.3° | 0.5° |
| C16 | C17 | C18 | H13 | 180.0° | 179.7° |
| C16 | C17 | C18 | N6 | 1.9° | 0.2° |
| C16 | C17 | C18 | C20 | 177.6° | 179.7° |
| C19 | N7 | N6 | C18 | 1.1° | 0.6° |
| N7 | C19 | N8 | H33 | 0.0° | 179.4° |
| N7 | C19 | N8 | H34 | 120.0° | 0.6° |
| C17 | C18 | N6 | N7 | 2.2° | 0.1° |
| C17 | C18 | N6 | C20 | 175.7° | 180.0° |
| C17 | C18 | C20 | C21 | 3.6° | 0.2° |
| C17 | C18 | C20 | C25 | 179.1° | 180.0° |
| N7 | N6 | C18 | C20 | 177.9° | 180.0° |
| N6 | C18 | C20 | C21 | 172.0° | 179.7° |
| N6 | C18 | C20 | C25 | 3.5° | 0.0° |
| N6 | C18 | C17 | H13 | 178.1° | 180.0° |
| C18 | C20 | C21 | C25 | 175.5° | 179.7° |
| C18 | C20 | C21 | C22 | 177.3° | 179.8° |
| C18 | C20 | C25 | O5 | 3.8° | 0.3° |
| C18 | C20 | C25 | C24 | 177.4° | 179.7° |
| C20 | C18 | C17 | H13 | 2.4° | 0.0° |
| C18 | C20 | C21 | H14 | 2.8° | 0.2° |
| C20 | C21 | C22 | H14 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.0° | 0.0° |
| C21 | C20 | C25 | O5 | 179.4° | 180.0° |
| C21 | C20 | C25 | C24 | 1.8° | 0.0° |
| C20 | C21 | C22 | H15 | 179.0° | 179.9° |
| C22 | C21 | C20 | C25 | 1.7° | 0.0° |
| C21 | C22 | C23 | H15 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.3° | 0.0° |
| C21 | C22 | C23 | H35 | 179.7° | 180.0° |
| C20 | C25 | O5 | C24 | 178.8° | 180.0° |
| C20 | C25 | C24 | C23 | 1.2° | 0.0° |
| C25 | C20 | C21 | H14 | 178.3° | 180.0° |
| C20 | C25 | C24 | H16 | 178.8° | 180.0° |
| C20 | C25 | O5 | H36 | 180.0° | 90.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.0° |
| C22 | C23 | C24 | H35 | 180.0° | 179.9° |
| C23 | C22 | C21 | H14 | 179.1° | 180.0° |
| C22 | C23 | C24 | H16 | 179.5° | 180.0° |
| O5 | C25 | C24 | C23 | 179.9° | 180.0° |
| O5 | C25 | C24 | H16 | 0.1° | 0.0° |
| C25 | C24 | C23 | H16 | 180.0° | 180.0° |
| C25 | C24 | C23 | H35 | 179.6° | 180.0° |
| C24 | C25 | O5 | H36 | 1.2° | 90.0° |
| C24 | C23 | C22 | H15 | 179.7° | 179.9° |
| H1 | N1 | C2 | H23 | 166.2° | 145.0° |
| H2 | N3 | C9 | H25 | 167.8° | 145.0° |
| H3 | C4 | C5 | H4 | 15.9° | 99.9° |
| H3 | C4 | C5 | H5 | 137.4° | 23.2° |
| H4 | C5 | C6 | H6 | 99.1° | 35.8° |
| H5 | C5 | C6 | H6 | 22.4° | 159.0° |
| H6 | C6 | C7 | H7 | 22.0° | 37.8° |
| H6 | C6 | C7 | H8 | 98.9° | 160.2° |
| H6 | C6 | O2 | H24 | 57.7° | 62.6° |
| H9 | C13 | C12 | H29 | 63.6° | 61.6° |
| H9 | C13 | C12 | H30 | 56.8° | 58.5° |
| H10 | C13 | C12 | H29 | 175.1° | 58.3° |
| H10 | C13 | C12 | H30 | 64.5° | 178.4° |
| H11 | C15 | C14 | H31 | 63.1° | 58.4° |
| H11 | C15 | C14 | H32 | 57.9° | 61.7° |
| H12 | C15 | C14 | H31 | 176.3° | 178.5° |
| H12 | C15 | C14 | H32 | 62.7° | 58.4° |
| H14 | C21 | C22 | H15 | 1.0° | 0.0° |
| H15 | C22 | C23 | H35 | 0.3° | 0.0° |
| H16 | C24 | C23 | H35 | 0.4° | 0.1° |
| H17 | C28 | H18 | H19 | 120.0° | 120.0° |
| H20 | C1 | H21 | H22 | 120.0° | 119.9° |
| H20 | C1 | C2 | H23 | 58.5° | 60.0° |
| H21 | C1 | C2 | H23 | 61.5° | 180.0° |
| H22 | C1 | C2 | H23 | 178.5° | 60.0° |
| H37 | C27 | H38 | H39 | 120.0° | 120.0° |
| H40 | C29 | H41 | H42 | 120.0° | 120.0° |
| H43 | C31 | C32 | H44 | 0.3° | 0.1° |
| H45 | C34 | C35 | H46 | 0.1° | 0.0° |
| H48 | C39 | H49 | H50 | 120.0° | 119.9° |
