A1A28
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.45Å | |
| C1 | N2 | doub | 1.31Å | 1.25Å | |
| C1 | C7 | sing | 1.47Å | 1.50Å | |
| N2 | C2 | sing | 1.35Å | 1.28Å | |
| C2 | C3 | doub | 1.39Å | 1.59Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.57Å | Aromatic |
| C3 | N4 | sing | 1.40Å | 1.53Å | |
| C4 | C5 | doub | 1.36Å | 1.35Å | Aromatic |
| C5 | S1 | sing | 1.75Å | 1.58Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.57Å | |
| C6 | N3 | sing | 1.35Å | 1.49Å | |
| C6 | O1 | doub | 1.22Å | 1.17Å | |
| N3 | C22 | sing | 1.47Å | 1.47Å | |
| N4 | C7 | sing | 1.35Å | 1.49Å | |
| N4 | C8 | sing | 1.40Å | 1.48Å | |
| C7 | O2 | doub | 1.22Å | 1.38Å | |
| C8 | C9 | doub | 1.39Å | 1.54Å | Aromatic |
| C8 | C21 | sing | 1.39Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.33Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.52Å | Aromatic |
| C11 | O3 | sing | 1.36Å | 1.54Å | |
| C11 | C20 | sing | 1.39Å | 1.35Å | Aromatic |
| O3 | C12 | sing | 1.43Å | 1.49Å | |
| C12 | C13 | sing | 1.54Å | 1.45Å | |
| C13 | N5 | sing | 1.47Å | 1.31Å | |
| N5 | C14 | sing | 1.40Å | 1.46Å | |
| N5 | C20 | sing | 1.40Å | 1.37Å | |
| C14 | C15 | doub | 1.39Å | 1.32Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.52Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.53Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.31Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.53Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.32Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.54Å | Aromatic |
| C22 | C34 | sing | 1.53Å | 1.51Å | |
| C22 | C37 | sing | 1.53Å | 1.51Å | |
| N6 | C23 | sing | 1.47Å | 1.50Å | |
| N6 | C35 | sing | 1.47Å | 1.43Å | |
| N6 | C36 | sing | 1.47Å | 1.47Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C24 | O4 | sing | 1.43Å | 1.39Å | |
| C24 | C26 | sing | 1.51Å | 1.54Å | |
| C25 | N7 | sing | 1.46Å | 1.47Å | |
| C26 | C27 | doub | 1.39Å | 1.54Å | Aromatic |
| C26 | C31 | sing | 1.38Å | 1.33Å | Aromatic |
| N7 | C32 | sing | 1.34Å | 1.37Å | Aromatic |
| N7 | N9 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.33Å | Aromatic |
| C27 | F1 | sing | 1.35Å | 1.36Å | |
| C28 | C29 | doub | 1.38Å | 1.53Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.32Å | Aromatic |
| C29 | F2 | sing | 1.35Å | 1.36Å | |
| C30 | C31 | doub | 1.38Å | 1.54Å | Aromatic |
| C32 | N8 | doub | 1.31Å | 1.28Å | Aromatic |
| N8 | C33 | sing | 1.33Å | 1.38Å | Aromatic |
| C33 | N9 | doub | 1.31Å | 1.40Å | Aromatic |
| C34 | C35 | sing | 1.53Å | 1.55Å | |
| C36 | C37 | sing | 1.53Å | 1.59Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H25 | sing | 1.08Å | 1.08Å | |
| C32 | H26 | sing | 1.08Å | 1.08Å | |
| C33 | H27 | sing | 1.08Å | 1.08Å | |
| C34 | H28 | sing | 1.09Å | 1.10Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C35 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H32 | sing | 1.09Å | 1.10Å | |
| C36 | H33 | sing | 1.09Å | 1.10Å | |
| C37 | H34 | sing | 1.09Å | 1.10Å | |
| C37 | H35 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å | |
| C30 | H24 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 120.0° | 120.3° |
| N1 | C1 | C7 | 113.2° | 120.3° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| N2 | C1 | C7 | 126.8° | 119.4° |
| C1 | N2 | C2 | 123.7° | 121.8° |
| C1 | C7 | N4 | 116.7° | 118.9° |
| C1 | C7 | O2 | 122.5° | 120.5° |
| N2 | C2 | C3 | 121.2° | 121.0° |
| N2 | C2 | S1 | 140.1° | 129.3° |
| C3 | C2 | S1 | 98.6° | 109.7° |
| C2 | C3 | C4 | 110.9° | 113.3° |
| C2 | C3 | N4 | 116.3° | 119.2° |
| C2 | S1 | C5 | 107.4° | 91.5° |
| C4 | C3 | N4 | 132.9° | 127.5° |
| C3 | C4 | C5 | 112.6° | 115.4° |
| C3 | C4 | H3 | 123.7° | 122.3° |
| C3 | N4 | C7 | 115.3° | 119.8° |
| C3 | N4 | C8 | 119.3° | 120.1° |
| C4 | C5 | S1 | 110.5° | 110.1° |
| C4 | C5 | C6 | 113.6° | 124.9° |
| C5 | C4 | H3 | 123.7° | 122.3° |
| S1 | C5 | C6 | 135.8° | 125.0° |
| C5 | C6 | N3 | 138.2° | 120.0° |
| C5 | C6 | O1 | 112.4° | 120.0° |
| N3 | C6 | O1 | 109.3° | 120.0° |
| C6 | N3 | C22 | 131.6° | 120.0° |
| C6 | N3 | H4 | 114.2° | 120.0° |
| N3 | C22 | C34 | 108.3° | 109.5° |
| N3 | C22 | C37 | 106.6° | 109.5° |
| N3 | C22 | H17 | 111.8° | 109.5° |
| C22 | N3 | H4 | 114.2° | 120.0° |
| C7 | N4 | C8 | 125.4° | 120.1° |
| N4 | C7 | O2 | 120.7° | 120.6° |
| N4 | C8 | C9 | 118.1° | 120.1° |
| N4 | C8 | C21 | 121.1° | 120.0° |
| C9 | C8 | C21 | 120.8° | 119.9° |
| C8 | C9 | C10 | 119.6° | 120.2° |
| C8 | C9 | H5 | 120.2° | 119.9° |
| C8 | C21 | C20 | 119.5° | 119.8° |
| C8 | C21 | H16 | 120.2° | 120.2° |
| C9 | C10 | C11 | 120.0° | 120.2° |
| C9 | C10 | H6 | 120.0° | 119.9° |
| C10 | C9 | H5 | 120.2° | 119.9° |
| C10 | C11 | O3 | 117.5° | 119.6° |
| C10 | C11 | C20 | 120.8° | 119.7° |
| C11 | C10 | H6 | 120.0° | 119.9° |
| O3 | C11 | C20 | 121.6° | 120.7° |
| C11 | O3 | C12 | 114.6° | 117.8° |
| C11 | C20 | N5 | 119.4° | 119.8° |
| C11 | C20 | C21 | 119.2° | 120.2° |
| O3 | C12 | C13 | 110.2° | 108.8° |
| O3 | C12 | H7 | 109.3° | 109.6° |
| O3 | C12 | H8 | 109.3° | 109.7° |
| C12 | C13 | N5 | 129.0° | 107.7° |
| C13 | C12 | H7 | 109.3° | 109.5° |
| C13 | C12 | H8 | 109.3° | 109.6° |
| C12 | C13 | H9 | 104.4° | 109.8° |
| C12 | C13 | H10 | 104.4° | 109.8° |
| C13 | N5 | C14 | 118.4° | 121.2° |
| C13 | N5 | C20 | 119.6° | 117.7° |
| N5 | C13 | H9 | 104.4° | 109.9° |
| N5 | C13 | H10 | 104.4° | 109.8° |
| C14 | N5 | C20 | 122.0° | 121.1° |
| N5 | C14 | C15 | 121.2° | 120.1° |
| N5 | C14 | C19 | 118.9° | 120.1° |
| N5 | C20 | C21 | 121.4° | 120.0° |
| C15 | C14 | C19 | 119.8° | 119.8° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | H11 | 120.1° | 120.0° |
| C14 | C19 | C18 | 120.4° | 120.0° |
| C14 | C19 | H15 | 119.8° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.1° |
| C16 | C15 | H11 | 120.0° | 120.0° |
| C15 | C16 | H12 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.2° |
| C17 | C16 | H12 | 119.9° | 119.9° |
| C16 | C17 | H13 | 120.1° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | H13 | 120.1° | 119.9° |
| C17 | C18 | H14 | 120.1° | 120.0° |
| C19 | C18 | H14 | 120.1° | 120.0° |
| C18 | C19 | H15 | 119.8° | 120.0° |
| C20 | C21 | H16 | 120.3° | 120.0° |
| C34 | C22 | C37 | 107.6° | 109.2° |
| C22 | C34 | C35 | 116.5° | 109.2° |
| C34 | C22 | H17 | 111.2° | 109.5° |
| C22 | C34 | H28 | 107.7° | 109.6° |
| C22 | C34 | H29 | 107.7° | 109.6° |
| C22 | C37 | C36 | 114.6° | 109.3° |
| C37 | C22 | H17 | 111.2° | 109.6° |
| C22 | C37 | H34 | 108.2° | 109.5° |
| C22 | C37 | H35 | 108.2° | 109.5° |
| C23 | N6 | C35 | 115.1° | 111.0° |
| C23 | N6 | C36 | 111.3° | 111.0° |
| N6 | C23 | C24 | 120.1° | 109.5° |
| N6 | C23 | H18 | 106.8° | 109.5° |
| N6 | C23 | H19 | 106.8° | 109.5° |
| C35 | N6 | C36 | 111.1° | 111.2° |
| N6 | C35 | C34 | 107.0° | 109.5° |
| N6 | C35 | H31 | 110.1° | 109.5° |
| N6 | C35 | H30 | 110.1° | 109.5° |
| N6 | C36 | C37 | 110.5° | 109.5° |
| N6 | C36 | H32 | 109.2° | 109.4° |
| N6 | C36 | H33 | 109.2° | 109.5° |
| C23 | C24 | C25 | 105.6° | 109.5° |
| C23 | C24 | O4 | 110.8° | 109.5° |
| C23 | C24 | C26 | 114.3° | 109.5° |
| C24 | C23 | H18 | 106.7° | 109.4° |
| C24 | C23 | H19 | 106.7° | 109.4° |
| C25 | C24 | O4 | 104.9° | 109.5° |
| C25 | C24 | C26 | 107.9° | 109.5° |
| C24 | C25 | N7 | 110.7° | 109.5° |
| C24 | C25 | H21 | 109.2° | 109.5° |
| C24 | C25 | H20 | 109.2° | 109.5° |
| O4 | C24 | C26 | 112.6° | 109.4° |
| C24 | O4 | H22 | 109.5° | 114.0° |
| C24 | C26 | C27 | 120.1° | 120.0° |
| C24 | C26 | C31 | 121.3° | 120.0° |
| C25 | N7 | C32 | 125.1° | 126.8° |
| C25 | N7 | N9 | 125.0° | 126.8° |
| N7 | C25 | H21 | 109.2° | 109.4° |
| N7 | C25 | H20 | 109.2° | 109.5° |
| C27 | C26 | C31 | 118.6° | 120.0° |
| C26 | C27 | C28 | 120.3° | 120.0° |
| C26 | C27 | F1 | 121.3° | 120.0° |
| C26 | C31 | C30 | 121.1° | 120.1° |
| C26 | C31 | H25 | 119.4° | 120.0° |
| C32 | N7 | N9 | 109.9° | 106.4° |
| N7 | C32 | N8 | 108.9° | 108.1° |
| N7 | C32 | H26 | 125.6° | 126.0° |
| N7 | N9 | C33 | 103.0° | 106.8° |
| C28 | C27 | F1 | 118.4° | 120.0° |
| C27 | C28 | C29 | 120.5° | 119.9° |
| C27 | C28 | H23 | 119.8° | 120.0° |
| C28 | C29 | C30 | 119.8° | 120.0° |
| C28 | C29 | F2 | 120.0° | 120.0° |
| C29 | C28 | H23 | 119.7° | 120.0° |
| C30 | C29 | F2 | 120.2° | 120.0° |
| C29 | C30 | C31 | 119.7° | 120.0° |
| C29 | C30 | H24 | 120.2° | 119.9° |
| C30 | C31 | H25 | 119.4° | 119.9° |
| C31 | C30 | H24 | 120.2° | 120.0° |
| C32 | N8 | C33 | 109.2° | 109.8° |
| N8 | C32 | H26 | 125.5° | 126.0° |
| N8 | C33 | N9 | 109.0° | 109.0° |
| N8 | C33 | H27 | 125.5° | 125.5° |
| N9 | C33 | H27 | 125.5° | 125.5° |
| C35 | C34 | H28 | 107.7° | 109.5° |
| C35 | C34 | H29 | 107.7° | 109.5° |
| C34 | C35 | H31 | 110.1° | 109.4° |
| C34 | C35 | H30 | 110.1° | 109.5° |
| C37 | C36 | H32 | 109.2° | 109.4° |
| C37 | C36 | H33 | 109.2° | 109.5° |
| C36 | C37 | H34 | 108.2° | 109.4° |
| C36 | C37 | H35 | 108.2° | 109.4° |
| H18 | C23 | H19 | 109.4° | 109.5° |
| H28 | C34 | H29 | 109.5° | 109.5° |
| H31 | C35 | H30 | 109.5° | 109.5° |
| H32 | C36 | H33 | 109.5° | 109.5° |
| H34 | C37 | H35 | 109.5° | 109.6° |
| H7 | C12 | H8 | 109.5° | 109.6° |
| H9 | C13 | H10 | 109.5° | 109.8° |
| H21 | C25 | H20 | 109.4° | 109.5° |
| H1 | N1 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C7 | 179.7° | 180.0° |
| N1 | C1 | N2 | C2 | 179.7° | 180.0° |
| N1 | C1 | C7 | N4 | 179.8° | 180.0° |
| N1 | C1 | C7 | O2 | 0.5° | 0.0° |
| C1 | N1 | H1 | H2 | 180.0° | 180.0° |
| C1 | N2 | C2 | C3 | 0.1° | 0.0° |
| C1 | N2 | C2 | S1 | 179.6° | 180.0° |
| N2 | C1 | C7 | N4 | 0.0° | 0.1° |
| N2 | C1 | C7 | O2 | 179.8° | 180.0° |
| N2 | C1 | N1 | H1 | 0.0° | 0.0° |
| N2 | C1 | N1 | H2 | 180.0° | 180.0° |
| C7 | C1 | N2 | C2 | 0.0° | 0.1° |
| C1 | C7 | N4 | C3 | 0.1° | 0.0° |
| C1 | C7 | N4 | O2 | 179.7° | 179.9° |
| C1 | C7 | N4 | C8 | 179.9° | 180.0° |
| C7 | C1 | N1 | H1 | 179.8° | 180.0° |
| C7 | C1 | N1 | H2 | 0.2° | 0.0° |
| N2 | C2 | C3 | S1 | 179.7° | 180.0° |
| N2 | C2 | C3 | C4 | 179.7° | 180.0° |
| N2 | C2 | C3 | N4 | 0.1° | 0.0° |
| N2 | C2 | S1 | C5 | 179.4° | 180.0° |
| C2 | C3 | C4 | N4 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | S1 | C5 | 0.3° | 0.0° |
| C2 | C3 | N4 | C7 | 0.1° | 0.0° |
| C2 | C3 | N4 | C8 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 179.6° | 180.0° |
| S1 | C2 | C3 | C4 | 0.0° | 0.0° |
| S1 | C2 | C3 | N4 | 179.8° | 180.0° |
| C2 | S1 | C5 | C4 | 0.5° | 0.0° |
| C2 | S1 | C5 | C6 | 177.4° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | S1 | 0.6° | 0.0° |
| C3 | C4 | C5 | C6 | 178.2° | 180.0° |
| C4 | C3 | N4 | C7 | 179.7° | 180.0° |
| C4 | C3 | N4 | C8 | 0.2° | 0.0° |
| N4 | C3 | C4 | C5 | 179.5° | 180.0° |
| C3 | N4 | C7 | C8 | 179.9° | 180.0° |
| C3 | N4 | C7 | O2 | 179.7° | 180.0° |
| C3 | N4 | C8 | C9 | 81.9° | 68.3° |
| C3 | N4 | C8 | C21 | 96.3° | 111.7° |
| N4 | C3 | C4 | H3 | 0.5° | 0.0° |
| C4 | C5 | S1 | C6 | 176.9° | 180.0° |
| C4 | C5 | C6 | N3 | 168.3° | 179.9° |
| C4 | C5 | C6 | O1 | 14.4° | 0.0° |
| S1 | C5 | C6 | N3 | 15.0° | 0.0° |
| S1 | C5 | C6 | O1 | 162.3° | 180.0° |
| S1 | C5 | C4 | H3 | 179.4° | 180.0° |
| C5 | C6 | N3 | O1 | 177.3° | 180.0° |
| C5 | C6 | N3 | C22 | 1.2° | 180.0° |
| C6 | C5 | C4 | H3 | 1.8° | 0.0° |
| C5 | C6 | N3 | H4 | 178.8° | 0.0° |
| C6 | N3 | C22 | H4 | 180.0° | 180.0° |
| C6 | N3 | C22 | C34 | 116.1° | 155.0° |
| C6 | N3 | C22 | C37 | 128.5° | 85.3° |
| C6 | N3 | C22 | H17 | 6.8° | 34.9° |
| O1 | C6 | N3 | C22 | 178.5° | 0.0° |
| O1 | C6 | N3 | H4 | 1.5° | 180.0° |
| N3 | C22 | C34 | C37 | 114.8° | 119.9° |
| N3 | C22 | C34 | H17 | 123.2° | 120.1° |
| N3 | C22 | C37 | H17 | 122.0° | 120.2° |
| N3 | C22 | C34 | C35 | 95.7° | 177.6° |
| N3 | C22 | C37 | C36 | 62.5° | 177.6° |
| N3 | C22 | C34 | H28 | 25.3° | 57.7° |
| N3 | C22 | C34 | H29 | 143.3° | 62.5° |
| N3 | C22 | C37 | H34 | 176.7° | 62.6° |
| N3 | C22 | C37 | H35 | 58.2° | 57.7° |
| C7 | N4 | C8 | C9 | 98.3° | 111.7° |
| C7 | N4 | C8 | C21 | 83.6° | 68.4° |
| C8 | N4 | C7 | O2 | 0.2° | 0.1° |
| N4 | C8 | C9 | C21 | 178.2° | 180.0° |
| N4 | C8 | C9 | C10 | 179.2° | 180.0° |
| N4 | C8 | C21 | C20 | 179.0° | 179.7° |
| N4 | C8 | C21 | H16 | 1.0° | 0.0° |
| N4 | C8 | C9 | H5 | 0.8° | 0.1° |
| C8 | C9 | C10 | H5 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.3° |
| C9 | C8 | C21 | C20 | 0.9° | 0.3° |
| C9 | C8 | C21 | H16 | 179.1° | 180.0° |
| C8 | C9 | C10 | H6 | 179.6° | 180.0° |
| C21 | C8 | C9 | C10 | 1.0° | 0.1° |
| C8 | C21 | C20 | C11 | 0.2° | 0.2° |
| C8 | C21 | C20 | N5 | 179.6° | 180.0° |
| C8 | C21 | C20 | H16 | 180.0° | 179.7° |
| C21 | C8 | C9 | H5 | 179.0° | 179.9° |
| C9 | C10 | C11 | H6 | 180.0° | 179.7° |
| C9 | C10 | C11 | O3 | 179.7° | 179.5° |
| C9 | C10 | C11 | C20 | 0.4° | 0.4° |
| C10 | C11 | O3 | C20 | 179.3° | 179.9° |
| C10 | C11 | O3 | C12 | 160.5° | 159.8° |
| C10 | C11 | C20 | N5 | 179.8° | 179.6° |
| C10 | C11 | C20 | C21 | 0.4° | 0.2° |
| C11 | C10 | C9 | H5 | 179.6° | 179.8° |
| C11 | O3 | C12 | C13 | 25.5° | 49.4° |
| O3 | C11 | C20 | N5 | 0.5° | 0.5° |
| O3 | C11 | C20 | C21 | 179.7° | 179.7° |
| O3 | C11 | C10 | H6 | 0.3° | 0.2° |
| C11 | O3 | C12 | H7 | 145.6° | 70.3° |
| C11 | O3 | C12 | H8 | 94.6° | 169.4° |
| C20 | C11 | O3 | C12 | 20.2° | 20.3° |
| C11 | C20 | N5 | C13 | 11.7° | 13.9° |
| C11 | C20 | N5 | C14 | 168.6° | 166.1° |
| C11 | C20 | N5 | C21 | 179.8° | 179.8° |
| C11 | C20 | C21 | H16 | 179.8° | 179.9° |
| C20 | C11 | C10 | H6 | 179.6° | 179.9° |
| O3 | C12 | C13 | H7 | 120.1° | 119.8° |
| O3 | C12 | C13 | H8 | 120.1° | 120.0° |
| O3 | C12 | C13 | N5 | 16.6° | 58.2° |
| O3 | C12 | H7 | H8 | 119.7° | 120.4° |
| O3 | C12 | C13 | H9 | 106.0° | 61.4° |
| O3 | C12 | C13 | H10 | 139.1° | 177.7° |
| C12 | C13 | N5 | H9 | 122.5° | 119.5° |
| C12 | C13 | N5 | H10 | 122.5° | 119.5° |
| C12 | C13 | N5 | C14 | 177.3° | 137.9° |
| C12 | C13 | N5 | C20 | 3.0° | 42.0° |
| C13 | C12 | H7 | H8 | 119.7° | 120.3° |
| C12 | C13 | H9 | H10 | 111.3° | 120.9° |
| C13 | N5 | C14 | C20 | 179.7° | 179.9° |
| C13 | N5 | C14 | C15 | 109.7° | 68.2° |
| C13 | N5 | C14 | C19 | 69.8° | 111.5° |
| C13 | N5 | C20 | C21 | 168.1° | 166.3° |
| N5 | C13 | C12 | H7 | 136.6° | 61.6° |
| N5 | C13 | C12 | H8 | 103.6° | 178.2° |
| N5 | C13 | H9 | H10 | 111.3° | 120.9° |
| N5 | C14 | C15 | C19 | 179.5° | 179.7° |
| N5 | C14 | C15 | C16 | 179.9° | 179.7° |
| N5 | C14 | C19 | C18 | 179.6° | 179.7° |
| C14 | N5 | C20 | C21 | 11.6° | 13.7° |
| C14 | N5 | C13 | H9 | 54.7° | 102.5° |
| C14 | N5 | C13 | H10 | 60.2° | 18.4° |
| N5 | C14 | C15 | H11 | 0.1° | 0.3° |
| N5 | C14 | C19 | H15 | 0.4° | 0.3° |
| C20 | N5 | C14 | C15 | 70.6° | 111.9° |
| C20 | N5 | C14 | C19 | 109.9° | 68.4° |
| N5 | C20 | C21 | H16 | 0.4° | 0.3° |
| C20 | N5 | C13 | H9 | 125.6° | 77.5° |
| C20 | N5 | C13 | H10 | 119.5° | 161.6° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.1° |
| C14 | C15 | C16 | H12 | 179.6° | 180.0° |
| C15 | C14 | C19 | H15 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C19 | C18 | C17 | 0.2° | 0.1° |
| C14 | C19 | C18 | H15 | 180.0° | 179.9° |
| C19 | C14 | C15 | H11 | 179.6° | 180.0° |
| C14 | C19 | C18 | H14 | 179.9° | 179.9° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H13 | 179.9° | 180.0° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C16 | C15 | H11 | 179.6° | 180.0° |
| C16 | C17 | C18 | H14 | 179.8° | 179.9° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | H12 | 179.9° | 180.0° |
| C17 | C18 | C19 | H15 | 179.8° | 180.0° |
| C19 | C18 | C17 | H13 | 179.8° | 180.0° |
| C34 | C22 | C37 | H17 | 122.0° | 120.0° |
| C22 | C34 | C35 | N6 | 41.1° | 59.2° |
| C22 | C34 | C35 | H28 | 121.0° | 120.0° |
| C22 | C34 | C35 | H29 | 121.0° | 120.0° |
| C34 | C22 | C37 | C36 | 53.4° | 57.7° |
| C22 | C34 | H28 | H29 | 116.8° | 120.2° |
| C22 | C34 | C35 | H31 | 78.5° | 179.2° |
| C22 | C34 | C35 | H30 | 160.7° | 60.8° |
| C34 | C22 | C37 | H34 | 67.3° | 177.6° |
| C34 | C22 | C37 | H35 | 174.2° | 62.2° |
| C34 | C22 | N3 | H4 | 63.9° | 25.0° |
| C22 | C37 | C36 | N6 | 26.9° | 59.1° |
| C37 | C22 | C34 | C35 | 19.1° | 57.7° |
| C22 | C37 | C36 | H34 | 120.8° | 119.9° |
| C22 | C37 | C36 | H35 | 120.7° | 120.0° |
| C37 | C22 | C34 | H28 | 140.2° | 62.2° |
| C37 | C22 | C34 | H29 | 101.9° | 177.6° |
| C22 | C37 | C36 | H32 | 93.2° | 60.8° |
| C22 | C37 | C36 | H33 | 147.1° | 179.2° |
| C22 | C37 | H34 | H35 | 117.7° | 120.2° |
| C37 | C22 | N3 | H4 | 51.6° | 94.7° |
| C23 | N6 | C35 | C36 | 127.7° | 124.1° |
| N6 | C23 | C24 | H18 | 121.5° | 120.0° |
| N6 | C23 | C24 | H19 | 121.5° | 120.0° |
| N6 | C23 | C24 | C25 | 172.3° | 175.3° |
| N6 | C23 | C24 | O4 | 59.2° | 55.3° |
| N6 | C23 | C24 | C26 | 69.2° | 64.7° |
| C23 | N6 | C35 | C34 | 160.6° | 174.1° |
| C23 | N6 | C36 | C37 | 167.3° | 174.2° |
| N6 | C23 | H18 | H19 | 115.2° | 120.0° |
| C23 | N6 | C35 | H31 | 79.8° | 54.2° |
| C23 | N6 | C35 | H30 | 40.9° | 65.8° |
| C23 | N6 | C36 | H32 | 72.6° | 65.9° |
| C23 | N6 | C36 | H33 | 47.1° | 54.1° |
| C35 | N6 | C23 | C24 | 46.7° | 155.4° |
| N6 | C35 | C34 | H31 | 119.6° | 120.0° |
| N6 | C35 | C34 | H30 | 119.6° | 120.0° |
| C35 | N6 | C36 | C37 | 37.6° | 61.7° |
| C35 | N6 | C23 | H18 | 168.2° | 84.7° |
| C35 | N6 | C23 | H19 | 74.8° | 35.4° |
| N6 | C35 | C34 | H28 | 80.0° | 60.8° |
| N6 | C35 | C34 | H29 | 162.1° | 179.1° |
| N6 | C35 | H31 | H30 | 121.1° | 120.0° |
| C35 | N6 | C36 | H32 | 157.7° | 58.2° |
| C35 | N6 | C36 | H33 | 82.6° | 178.3° |
| C36 | N6 | C23 | C24 | 80.9° | 80.4° |
| C36 | N6 | C35 | C34 | 71.8° | 61.7° |
| N6 | C36 | C37 | H32 | 120.2° | 119.9° |
| N6 | C36 | C37 | H33 | 120.2° | 120.0° |
| C36 | N6 | C23 | H18 | 40.6° | 39.6° |
| C36 | N6 | C23 | H19 | 157.6° | 159.7° |
| C36 | N6 | C35 | H31 | 47.8° | 178.3° |
| C36 | N6 | C35 | H30 | 168.6° | 58.3° |
| N6 | C36 | H32 | H33 | 119.5° | 120.0° |
| N6 | C36 | C37 | H34 | 93.8° | 179.1° |
| N6 | C36 | C37 | H35 | 147.7° | 60.8° |
| C23 | C24 | C25 | O4 | 117.1° | 120.0° |
| C23 | C24 | C25 | C26 | 122.6° | 120.0° |
| C23 | C24 | O4 | C26 | 129.4° | 120.0° |
| C23 | C24 | C25 | N7 | 172.2° | 60.2° |
| C23 | C24 | C26 | C27 | 55.3° | 59.6° |
| C23 | C24 | C26 | C31 | 125.1° | 120.3° |
| C23 | C24 | O4 | H22 | 180.0° | 60.0° |
| C24 | C23 | H18 | H19 | 115.1° | 120.0° |
| C23 | C24 | C25 | H21 | 67.6° | 179.8° |
| C23 | C24 | C25 | H20 | 52.0° | 59.8° |
| C25 | C24 | O4 | C26 | 117.1° | 120.0° |
| C24 | C25 | N7 | H21 | 120.2° | 120.0° |
| C24 | C25 | N7 | H20 | 120.2° | 120.0° |
| C25 | C24 | C26 | C27 | 61.9° | 60.4° |
| C25 | C24 | C26 | C31 | 117.8° | 119.7° |
| C24 | C25 | N7 | C32 | 103.1° | 125.3° |
| C24 | C25 | N7 | N9 | 77.4° | 54.3° |
| C25 | C24 | O4 | H22 | 66.5° | 180.0° |
| C25 | C24 | C23 | H18 | 50.8° | 64.7° |
| C25 | C24 | C23 | H19 | 66.2° | 55.3° |
| C24 | C25 | H21 | H20 | 119.4° | 120.0° |
| O4 | C24 | C25 | N7 | 70.6° | 59.8° |
| O4 | C24 | C26 | C27 | 177.1° | 179.6° |
| O4 | C24 | C26 | C31 | 2.5° | 0.3° |
| O4 | C24 | C23 | H18 | 62.3° | 175.3° |
| O4 | C24 | C23 | H19 | 179.2° | 64.7° |
| O4 | C24 | C25 | H21 | 49.6° | 60.2° |
| O4 | C24 | C25 | H20 | 169.2° | 179.8° |
| C26 | C24 | C25 | N7 | 49.6° | 179.8° |
| C24 | C26 | C27 | C31 | 179.6° | 179.9° |
| C24 | C26 | C27 | C28 | 180.0° | 180.0° |
| C24 | C26 | C27 | F1 | 0.0° | 0.1° |
| C24 | C26 | C31 | C30 | 180.0° | 179.7° |
| C26 | C24 | O4 | H22 | 50.5° | 60.0° |
| C26 | C24 | C23 | H18 | 169.2° | 55.3° |
| C26 | C24 | C23 | H19 | 52.3° | 175.3° |
| C24 | C26 | C31 | H25 | 0.0° | 0.1° |
| C26 | C24 | C25 | H21 | 169.8° | 59.8° |
| C26 | C24 | C25 | H20 | 70.6° | 60.2° |
| C25 | N7 | C32 | N9 | 179.6° | 179.7° |
| C25 | N7 | C32 | N8 | 179.7° | 179.7° |
| C25 | N7 | N9 | C33 | 179.7° | 179.7° |
| C25 | N7 | C32 | H26 | 0.3° | 0.2° |
| N7 | C25 | H21 | H20 | 119.4° | 120.0° |
| C26 | C27 | C28 | F1 | 179.9° | 179.9° |
| C26 | C27 | C28 | C29 | 0.3° | 0.1° |
| C27 | C26 | C31 | C30 | 0.3° | 0.2° |
| C27 | C26 | C31 | H25 | 179.7° | 180.0° |
| C26 | C27 | C28 | H23 | 179.7° | 180.0° |
| C31 | C26 | C27 | C28 | 0.4° | 0.1° |
| C31 | C26 | C27 | F1 | 179.7° | 180.0° |
| C26 | C31 | C30 | C29 | 0.2° | 0.5° |
| C26 | C31 | C30 | H25 | 180.0° | 179.8° |
| C26 | C31 | C30 | H24 | 179.8° | 180.0° |
| N7 | C32 | N8 | H26 | 180.0° | 179.9° |
| N7 | C32 | N8 | C33 | 0.1° | 0.1° |
| C32 | N7 | N9 | C33 | 0.2° | 0.0° |
| C32 | N7 | C25 | H21 | 136.7° | 114.7° |
| C32 | N7 | C25 | H20 | 17.1° | 5.3° |
| N9 | N7 | C32 | N8 | 0.1° | 0.0° |
| N7 | N9 | C33 | N8 | 0.1° | 0.0° |
| N9 | N7 | C32 | H26 | 179.9° | 179.9° |
| N7 | N9 | C33 | H27 | 179.9° | 180.0° |
| N9 | N7 | C25 | H21 | 42.8° | 65.7° |
| N9 | N7 | C25 | H20 | 162.4° | 174.3° |
| C27 | C28 | C29 | H23 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.2° | 0.2° |
| C27 | C28 | C29 | F2 | 179.7° | 180.0° |
| F1 | C27 | C28 | C29 | 179.7° | 180.0° |
| F1 | C27 | C28 | H23 | 0.3° | 0.1° |
| C28 | C29 | C30 | F2 | 180.0° | 179.8° |
| C28 | C29 | C30 | C31 | 0.2° | 0.5° |
| C28 | C29 | C30 | H24 | 179.9° | 180.0° |
| C29 | C30 | C31 | H24 | 180.0° | 179.5° |
| C29 | C30 | C31 | H25 | 179.8° | 179.7° |
| C30 | C29 | C28 | H23 | 179.8° | 179.7° |
| F2 | C29 | C30 | C31 | 179.8° | 179.7° |
| F2 | C29 | C28 | H23 | 0.3° | 0.1° |
| F2 | C29 | C30 | H24 | 0.2° | 0.2° |
| C32 | N8 | C33 | N9 | 0.0° | 0.1° |
| C32 | N8 | C33 | H27 | 180.0° | 180.0° |
| N8 | C33 | N9 | H27 | 180.0° | 179.9° |
| C33 | N8 | C32 | H26 | 180.0° | 180.0° |
| C35 | C34 | C22 | H17 | 141.1° | 62.3° |
| C35 | C34 | H28 | H29 | 116.8° | 120.0° |
| C34 | C35 | H31 | H30 | 121.1° | 119.9° |
| C36 | C37 | C22 | H17 | 175.5° | 62.3° |
| C37 | C36 | H32 | H33 | 119.5° | 120.0° |
| C36 | C37 | H34 | H35 | 117.7° | 120.0° |
| H17 | C22 | C34 | H28 | 97.9° | 177.8° |
| H17 | C22 | C34 | H29 | 20.1° | 57.6° |
| H17 | C22 | C37 | H34 | 54.7° | 57.6° |
| H17 | C22 | C37 | H35 | 63.8° | 177.8° |
| H17 | C22 | N3 | H4 | 173.2° | 145.1° |
| H25 | C31 | C30 | H24 | 0.2° | 0.2° |
| H28 | C34 | C35 | H31 | 160.5° | 59.2° |
| H28 | C34 | C35 | H30 | 39.6° | 179.2° |
| H29 | C34 | C35 | H31 | 42.5° | 60.8° |
| H29 | C34 | C35 | H30 | 78.3° | 59.1° |
| H32 | C36 | C37 | H34 | 146.0° | 59.1° |
| H32 | C36 | C37 | H35 | 27.5° | 179.2° |
| H33 | C36 | C37 | H34 | 26.3° | 60.9° |
| H33 | C36 | C37 | H35 | 92.2° | 59.2° |
| H6 | C10 | C9 | H5 | 0.4° | 0.1° |
| H7 | C12 | C13 | H9 | 14.1° | 178.8° |
| H7 | C12 | C13 | H10 | 100.8° | 58.0° |
| H8 | C12 | C13 | H9 | 133.9° | 58.6° |
| H8 | C12 | C13 | H10 | 19.0° | 62.3° |
| H11 | C15 | C16 | H12 | 0.4° | 0.0° |
| H12 | C16 | C17 | H13 | 0.1° | 0.1° |
| H13 | C17 | C18 | H14 | 0.2° | 0.0° |
| H14 | C18 | C19 | H15 | 0.2° | 0.0° |
