A1IZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C21 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | C20 | sing | 1.33Å | 1.36Å | Aromatic |
| C21 | N7 | sing | 1.32Å | 1.33Å | Aromatic |
| N5 | C20 | sing | 1.38Å | 1.33Å | |
| C20 | C19 | doub | 1.41Å | 1.40Å | Aromatic |
| N7 | C22 | doub | 1.33Å | 1.34Å | Aromatic |
| C19 | C22 | sing | 1.41Å | 1.38Å | Aromatic |
| C19 | N4 | sing | 1.35Å | 1.38Å | Aromatic |
| C22 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| O13 | C23 | sing | 1.43Å | 1.40Å | |
| N4 | C18 | doub | 1.30Å | 1.31Å | Aromatic |
| O17 | P3 | doub | 1.48Å | 1.51Å | |
| N3 | C18 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C17 | sing | 1.47Å | 1.46Å | |
| C17 | C23 | sing | 1.55Å | 1.52Å | |
| C17 | O12 | sing | 1.44Å | 1.43Å | |
| C23 | C24 | sing | 1.55Å | 1.53Å | |
| O14 | P3 | sing | 1.61Å | 1.63Å | |
| O14 | C24 | sing | 1.43Å | 1.44Å | |
| P3 | O15 | sing | 1.61Å | 1.52Å | |
| P3 | O16 | sing | 1.61Å | 1.51Å | |
| C24 | C16 | sing | 1.54Å | 1.55Å | |
| O12 | C16 | sing | 1.44Å | 1.44Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | O11 | sing | 1.43Å | 1.46Å | |
| O11 | P2 | sing | 1.61Å | 1.60Å | |
| P2 | O9 | doub | 1.48Å | 1.49Å | |
| P2 | O8 | sing | 1.61Å | 1.61Å | |
| P2 | O10 | sing | 1.61Å | 1.49Å | |
| O8 | P1 | sing | 1.61Å | 1.59Å | |
| O6 | P1 | doub | 1.48Å | 1.48Å | |
| P1 | O7 | sing | 1.61Å | 1.50Å | |
| P1 | O5 | sing | 1.61Å | 1.60Å | |
| O5 | C14 | sing | 1.43Å | 1.44Å | |
| O4 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C14 | C11 | sing | 1.53Å | 1.54Å | |
| N2 | C9 | sing | 1.35Å | 1.33Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C9 | O3 | doub | 1.21Å | 1.24Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C33 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C6 | doub | 1.21Å | 1.27Å | |
| C32 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | C28 | sing | 1.48Å | 1.49Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| F1 | C35 | sing | 1.35Å | 1.37Å | |
| C28 | C35 | doub | 1.40Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | S1 | sing | 1.81Å | 1.83Å | |
| C35 | C36 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | C3 | sing | 1.71Å | 1.75Å | |
| C27 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C2 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | O1 | doub | 1.21Å | 1.24Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| 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 | |
| O4 | H24 | sing | 0.97Å | 0.95Å | |
| O7 | H25 | sing | 0.97Å | 0.95Å | |
| O10 | H26 | sing | 0.97Å | 0.95Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.08Å | 1.08Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| N5 | H33 | sing | 0.97Å | 1.00Å | |
| C21 | H34 | sing | 1.08Å | 1.08Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| O13 | H36 | sing | 0.97Å | 0.95Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| O15 | H38 | sing | 0.97Å | 0.95Å | |
| O16 | H39 | sing | 0.97Å | 0.95Å | |
| C26 | H40 | sing | 1.08Å | 1.08Å | |
| C27 | H41 | sing | 1.08Å | 1.08Å | |
| C30 | H42 | sing | 1.08Å | 1.08Å | |
| C31 | H43 | sing | 1.08Å | 1.08Å | |
| C32 | H44 | sing | 1.08Å | 1.08Å | |
| C33 | H45 | sing | 1.08Å | 1.08Å | |
| C34 | H46 | sing | 1.08Å | 1.08Å | |
| C36 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N6 | C20 | 118.9° | 121.2° |
| N6 | C21 | N7 | 128.8° | 122.4° |
| N6 | C21 | H34 | 115.6° | 118.8° |
| N6 | C20 | N5 | 118.7° | 120.8° |
| N6 | C20 | C19 | 117.4° | 118.4° |
| C21 | N7 | C22 | 111.1° | 120.7° |
| N7 | C21 | H34 | 115.6° | 118.8° |
| N5 | C20 | C19 | 123.8° | 120.8° |
| C20 | N5 | H32 | 109.5° | 120.0° |
| C20 | N5 | H33 | 109.5° | 120.0° |
| C20 | C19 | C22 | 117.0° | 118.2° |
| C20 | C19 | N4 | 132.2° | 134.7° |
| N7 | C22 | C19 | 126.7° | 119.0° |
| N7 | C22 | N3 | 127.5° | 134.9° |
| C22 | C19 | N4 | 110.7° | 107.1° |
| C19 | C22 | N3 | 105.8° | 106.0° |
| C19 | N4 | C18 | 104.0° | 109.5° |
| C22 | N3 | C18 | 106.1° | 107.4° |
| C22 | N3 | C17 | 124.1° | 126.3° |
| O13 | C23 | C17 | 107.5° | 110.9° |
| O13 | C23 | C24 | 116.5° | 110.9° |
| O13 | C23 | H35 | 112.0° | 110.8° |
| C23 | O13 | H36 | 109.5° | 114.0° |
| N4 | C18 | N3 | 113.5° | 109.9° |
| N4 | C18 | H31 | 123.3° | 125.0° |
| O17 | P3 | O14 | 105.8° | 109.4° |
| O17 | P3 | O15 | 114.9° | 109.5° |
| O17 | P3 | O16 | 103.8° | 109.5° |
| C18 | N3 | C17 | 129.5° | 126.2° |
| N3 | C18 | H31 | 123.3° | 125.0° |
| N3 | C17 | C23 | 117.8° | 110.6° |
| N3 | C17 | O12 | 107.6° | 110.6° |
| N3 | C17 | H30 | 108.8° | 110.5° |
| C23 | C17 | O12 | 105.0° | 103.5° |
| C17 | C23 | C24 | 99.8° | 102.1° |
| C23 | C17 | H30 | 108.1° | 110.6° |
| C17 | C23 | H35 | 110.2° | 110.9° |
| C17 | O12 | C16 | 109.6° | 107.0° |
| O12 | C17 | H30 | 109.3° | 110.8° |
| C23 | C24 | O14 | 111.1° | 110.5° |
| C23 | C24 | C16 | 102.5° | 104.1° |
| C24 | C23 | H35 | 110.0° | 111.0° |
| C23 | C24 | H37 | 109.8° | 110.5° |
| P3 | O14 | C24 | 125.1° | 123.0° |
| O14 | P3 | O15 | 105.4° | 109.5° |
| O14 | P3 | O16 | 113.1° | 109.5° |
| O14 | C24 | C16 | 112.2° | 110.7° |
| O14 | C24 | H37 | 111.2° | 110.5° |
| O15 | P3 | O16 | 113.8° | 109.5° |
| P3 | O15 | H38 | 109.5° | 113.9° |
| P3 | O16 | H39 | 109.5° | 114.0° |
| C24 | C16 | O12 | 105.3° | 107.4° |
| C24 | C16 | C15 | 118.6° | 109.9° |
| C24 | C16 | H29 | 107.7° | 109.9° |
| C16 | C24 | H37 | 109.7° | 110.4° |
| O12 | C16 | C15 | 108.0° | 109.9° |
| O12 | C16 | H29 | 109.0° | 109.9° |
| C16 | C15 | O11 | 109.2° | 109.5° |
| C16 | C15 | H27 | 109.6° | 109.5° |
| C16 | C15 | H28 | 109.5° | 109.5° |
| C15 | C16 | H29 | 108.0° | 109.9° |
| C15 | O11 | P2 | 120.0° | 123.0° |
| O11 | C15 | H27 | 109.5° | 109.5° |
| O11 | C15 | H28 | 109.5° | 109.4° |
| O11 | P2 | O9 | 108.4° | 109.5° |
| O11 | P2 | O8 | 95.8° | 109.5° |
| O11 | P2 | O10 | 109.3° | 109.4° |
| O9 | P2 | O8 | 109.2° | 109.5° |
| O9 | P2 | O10 | 112.2° | 109.5° |
| O8 | P2 | O10 | 120.3° | 109.5° |
| P2 | O8 | P1 | 126.9° | 134.0° |
| P2 | O10 | H26 | 109.5° | 114.0° |
| O8 | P1 | O6 | 109.9° | 109.5° |
| O8 | P1 | O7 | 104.7° | 109.5° |
| O8 | P1 | O5 | 95.0° | 109.5° |
| O6 | P1 | O7 | 126.9° | 109.5° |
| O6 | P1 | O5 | 97.9° | 109.5° |
| O7 | P1 | O5 | 118.0° | 109.5° |
| P1 | O7 | H25 | 109.5° | 114.0° |
| P1 | O5 | C14 | 122.3° | 123.0° |
| O5 | C14 | C11 | 113.8° | 109.5° |
| O5 | C14 | H3 | 108.4° | 109.5° |
| O5 | C14 | H4 | 108.4° | 109.4° |
| O4 | C10 | C11 | 109.9° | 109.4° |
| O4 | C10 | C9 | 110.6° | 109.5° |
| O4 | C10 | H11 | 108.8° | 109.5° |
| C10 | O4 | H24 | 109.5° | 114.0° |
| C11 | C10 | C9 | 112.5° | 109.5° |
| C10 | C11 | C14 | 113.1° | 109.5° |
| C10 | C11 | C13 | 108.8° | 109.5° |
| C10 | C11 | C12 | 111.7° | 109.4° |
| C11 | C10 | H11 | 107.2° | 109.5° |
| C10 | C9 | N2 | 115.5° | 120.0° |
| C10 | C9 | O3 | 120.9° | 120.0° |
| C9 | C10 | H11 | 107.6° | 109.5° |
| C14 | C11 | C13 | 112.6° | 109.5° |
| C14 | C11 | C12 | 99.7° | 109.5° |
| C11 | C14 | H3 | 108.4° | 109.5° |
| C11 | C14 | H4 | 108.4° | 109.4° |
| C9 | N2 | C8 | 123.3° | 120.0° |
| N2 | C9 | O3 | 123.6° | 120.0° |
| C9 | N2 | H19 | 118.4° | 119.9° |
| N2 | C8 | C7 | 113.4° | 109.4° |
| N2 | C8 | H9 | 108.5° | 109.5° |
| N2 | C8 | H10 | 108.5° | 109.4° |
| C8 | N2 | H19 | 118.4° | 120.0° |
| C13 | C11 | C12 | 110.8° | 109.5° |
| C11 | C13 | H15 | 109.5° | 109.5° |
| C11 | C13 | H16 | 109.5° | 109.5° |
| C11 | C13 | H17 | 109.4° | 109.4° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.4° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| C8 | C7 | C6 | 116.3° | 109.5° |
| C8 | C7 | H7 | 107.8° | 109.5° |
| C8 | C7 | H8 | 107.7° | 109.5° |
| C7 | C8 | H9 | 108.5° | 109.5° |
| C7 | C8 | H10 | 108.5° | 109.5° |
| C32 | C33 | C34 | 120.5° | 120.1° |
| C33 | C32 | C31 | 119.9° | 120.2° |
| C33 | C32 | H44 | 120.1° | 119.9° |
| C32 | C33 | H45 | 119.7° | 119.9° |
| C33 | C34 | C29 | 120.8° | 119.9° |
| C34 | C33 | H45 | 119.8° | 120.0° |
| C33 | C34 | H46 | 119.6° | 120.0° |
| O2 | C6 | C7 | 123.1° | 120.0° |
| O2 | C6 | N1 | 121.8° | 120.0° |
| C32 | C31 | C30 | 119.7° | 120.2° |
| C32 | C31 | H43 | 120.2° | 119.9° |
| C31 | C32 | H44 | 120.1° | 119.8° |
| C34 | C29 | C30 | 117.4° | 119.8° |
| C34 | C29 | C28 | 123.0° | 120.1° |
| C29 | C34 | H46 | 119.6° | 120.1° |
| C7 | C6 | N1 | 115.1° | 120.0° |
| C6 | C7 | H7 | 107.7° | 109.5° |
| C6 | C7 | H8 | 107.7° | 109.4° |
| C6 | N1 | C5 | 120.3° | 120.0° |
| C6 | N1 | H18 | 119.9° | 120.0° |
| C31 | C30 | C29 | 121.7° | 119.8° |
| C31 | C30 | H42 | 119.2° | 120.1° |
| C30 | C31 | H43 | 120.2° | 119.9° |
| C30 | C29 | C28 | 119.5° | 120.1° |
| C29 | C30 | H42 | 119.1° | 120.1° |
| C29 | C28 | C35 | 122.7° | 120.1° |
| C29 | C28 | C27 | 123.0° | 120.2° |
| N1 | C5 | C4 | 111.7° | 109.4° |
| N1 | C5 | H5 | 108.9° | 109.5° |
| N1 | C5 | H6 | 108.9° | 109.4° |
| C5 | N1 | H18 | 119.8° | 120.0° |
| C5 | C4 | S1 | 117.6° | 109.5° |
| C5 | C4 | H1 | 107.4° | 109.5° |
| C5 | C4 | H2 | 107.4° | 109.5° |
| C4 | C5 | H5 | 108.9° | 109.5° |
| C4 | C5 | H6 | 108.9° | 109.4° |
| F1 | C35 | C28 | 117.5° | 120.1° |
| F1 | C35 | C36 | 117.5° | 120.1° |
| C35 | C28 | C27 | 114.1° | 119.7° |
| C28 | C35 | C36 | 125.0° | 119.8° |
| C28 | C27 | C26 | 122.7° | 119.9° |
| C28 | C27 | H41 | 118.7° | 120.0° |
| C4 | S1 | C3 | 100.2° | 100.0° |
| S1 | C4 | H1 | 107.4° | 109.5° |
| S1 | C4 | H2 | 107.4° | 109.5° |
| C35 | C36 | C25 | 119.9° | 120.1° |
| C35 | C36 | H47 | 120.0° | 120.0° |
| S1 | C3 | C2 | 115.3° | 120.0° |
| S1 | C3 | O1 | 124.4° | 120.0° |
| C27 | C26 | C25 | 120.7° | 120.1° |
| C27 | C26 | H40 | 119.6° | 119.9° |
| C26 | C27 | H41 | 118.6° | 120.1° |
| C36 | C25 | C26 | 117.4° | 120.3° |
| C36 | C25 | C2 | 119.9° | 119.9° |
| C25 | C36 | H47 | 120.0° | 120.0° |
| C26 | C25 | C2 | 122.6° | 119.8° |
| C25 | C26 | H40 | 119.6° | 120.0° |
| C25 | C2 | C3 | 122.3° | 109.4° |
| C25 | C2 | C1 | 114.7° | 109.5° |
| C25 | C2 | H23 | 105.0° | 109.5° |
| C2 | C3 | O1 | 120.2° | 120.0° |
| C3 | C2 | C1 | 103.1° | 109.5° |
| C3 | C2 | H23 | 105.1° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C1 | C2 | H23 | 105.1° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.6° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.4° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.4° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H17 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H20 | C1 | H21 | 109.4° | 109.5° |
| H20 | C1 | H22 | 109.5° | 109.5° |
| H21 | C1 | H22 | 109.5° | 109.5° |
| H27 | C15 | H28 | 109.5° | 109.4° |
| H32 | N5 | H33 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C21 | N7 | H34 | 180.0° | 180.0° |
| C21 | N6 | C20 | N5 | 179.0° | 180.0° |
| C21 | N6 | C20 | C19 | 2.0° | 0.0° |
| N6 | C21 | N7 | C22 | 0.0° | 0.0° |
| C20 | N6 | C21 | N7 | 1.3° | 0.0° |
| N6 | C20 | N5 | C19 | 176.8° | 180.0° |
| N6 | C20 | C19 | C22 | 1.6° | 0.0° |
| N6 | C20 | C19 | N4 | 178.5° | 179.6° |
| N6 | C20 | N5 | H32 | 0.0° | 180.0° |
| N6 | C20 | N5 | H33 | 120.0° | 0.0° |
| C20 | N6 | C21 | H34 | 178.7° | 180.0° |
| C21 | N7 | C22 | C19 | 0.5° | 0.0° |
| C21 | N7 | C22 | N3 | 179.8° | 180.0° |
| N5 | C20 | C19 | C22 | 178.4° | 180.0° |
| N5 | C20 | C19 | N4 | 1.7° | 0.4° |
| C20 | N5 | H32 | H33 | 120.0° | 180.0° |
| C20 | C19 | C22 | N7 | 0.3° | 0.0° |
| C20 | C19 | C22 | N4 | 179.9° | 179.7° |
| C20 | C19 | C22 | N3 | 179.4° | 180.0° |
| C20 | C19 | N4 | C18 | 179.6° | 179.8° |
| C19 | C20 | N5 | H32 | 176.8° | 0.0° |
| C19 | C20 | N5 | H33 | 56.8° | 180.0° |
| N7 | C22 | C19 | N3 | 179.8° | 180.0° |
| N7 | C22 | C19 | N4 | 179.7° | 179.7° |
| N7 | C22 | N3 | C18 | 179.0° | 179.7° |
| N7 | C22 | N3 | C17 | 5.6° | 0.0° |
| C22 | N7 | C21 | H34 | 180.0° | 180.0° |
| C22 | C19 | N4 | C18 | 0.5° | 0.2° |
| C19 | C22 | N3 | C18 | 1.3° | 0.3° |
| C19 | C22 | N3 | C17 | 174.7° | 179.9° |
| N4 | C19 | C22 | N3 | 0.5° | 0.3° |
| C19 | N4 | C18 | N3 | 1.4° | 0.0° |
| C19 | N4 | C18 | H31 | 178.6° | 180.0° |
| C22 | N3 | C18 | N4 | 1.7° | 0.2° |
| C22 | N3 | C18 | C17 | 172.9° | 179.8° |
| C22 | N3 | C17 | C23 | 118.7° | 84.7° |
| C22 | N3 | C17 | O12 | 123.0° | 161.2° |
| C22 | N3 | C17 | H30 | 4.7° | 38.1° |
| C22 | N3 | C18 | H31 | 178.3° | 179.8° |
| O13 | C23 | C17 | N3 | 77.6° | 86.2° |
| O13 | C23 | C17 | C24 | 122.0° | 118.1° |
| O13 | C23 | C17 | H35 | 122.3° | 123.6° |
| O13 | C23 | C17 | O12 | 162.7° | 155.2° |
| O13 | C23 | C24 | H35 | 128.8° | 123.6° |
| O13 | C23 | C24 | O14 | 33.9° | 20.3° |
| O13 | C23 | C24 | C16 | 153.9° | 139.2° |
| O13 | C23 | C17 | H30 | 46.2° | 36.5° |
| O13 | C23 | C24 | H37 | 89.6° | 102.3° |
| N4 | C18 | N3 | H31 | 180.0° | 180.0° |
| N4 | C18 | N3 | C17 | 174.7° | 179.9° |
| O17 | P3 | O14 | O15 | 122.1° | 120.0° |
| O17 | P3 | O14 | O16 | 112.9° | 120.0° |
| O17 | P3 | O14 | C24 | 120.2° | 55.0° |
| O17 | P3 | O15 | O16 | 119.5° | 120.0° |
| O17 | P3 | O15 | H38 | 0.0° | 180.0° |
| O17 | P3 | O16 | H39 | 0.0° | 60.0° |
| C18 | N3 | C17 | C23 | 69.5° | 95.0° |
| C18 | N3 | C17 | O12 | 48.8° | 19.0° |
| C18 | N3 | C17 | H30 | 167.1° | 142.2° |
| N3 | C17 | C23 | O12 | 119.6° | 118.5° |
| N3 | C17 | C23 | H30 | 123.8° | 122.7° |
| N3 | C17 | O12 | H30 | 118.0° | 122.9° |
| N3 | C17 | C23 | C24 | 160.4° | 155.6° |
| N3 | C17 | O12 | C16 | 153.3° | 158.6° |
| C17 | N3 | C18 | H31 | 5.4° | 0.0° |
| N3 | C17 | C23 | H35 | 44.7° | 37.4° |
| C23 | C17 | O12 | H30 | 115.8° | 118.6° |
| C17 | C23 | C24 | H35 | 115.9° | 118.2° |
| C17 | C23 | C24 | O14 | 81.3° | 97.9° |
| C17 | C23 | C24 | C16 | 38.7° | 21.0° |
| C23 | C17 | O12 | C16 | 27.0° | 40.1° |
| C17 | C23 | O13 | H36 | 180.0° | 61.5° |
| C17 | C23 | C24 | H37 | 155.2° | 139.5° |
| O12 | C17 | C23 | C24 | 40.8° | 37.1° |
| C17 | O12 | C16 | C24 | 1.4° | 26.4° |
| C17 | O12 | C16 | C15 | 129.1° | 146.0° |
| C17 | O12 | C16 | H29 | 113.8° | 93.0° |
| O12 | C17 | C23 | H35 | 75.0° | 81.1° |
| C23 | C24 | O14 | P3 | 125.4° | 121.4° |
| C23 | C24 | O14 | C16 | 114.1° | 114.8° |
| C23 | C24 | O14 | H37 | 122.7° | 122.6° |
| C23 | C24 | C16 | H37 | 116.6° | 118.6° |
| C23 | C24 | C16 | O12 | 24.2° | 1.9° |
| C23 | C24 | C16 | C15 | 96.8° | 121.4° |
| C23 | C24 | C16 | H29 | 140.3° | 117.6° |
| C24 | C23 | C17 | H30 | 75.8° | 81.6° |
| C24 | C23 | O13 | H36 | 69.1° | 174.1° |
| O14 | P3 | O15 | O16 | 124.5° | 120.0° |
| P3 | O14 | C24 | C16 | 120.5° | 123.8° |
| P3 | O14 | C24 | H37 | 2.7° | 1.1° |
| O14 | P3 | O15 | H38 | 116.1° | 60.0° |
| O14 | P3 | O16 | H39 | 114.2° | 180.0° |
| C24 | O14 | P3 | O15 | 117.7° | 65.0° |
| C24 | O14 | P3 | O16 | 7.3° | 175.0° |
| O14 | C24 | C16 | H37 | 124.1° | 122.7° |
| O14 | C24 | C16 | O12 | 95.1° | 120.6° |
| O14 | C24 | C16 | C15 | 143.9° | 119.9° |
| O14 | C24 | C16 | H29 | 21.0° | 1.1° |
| O14 | C24 | C23 | H35 | 162.8° | 143.9° |
| O15 | P3 | O16 | H39 | 125.6° | 60.0° |
| O16 | P3 | O15 | H38 | 119.5° | 60.0° |
| C24 | C16 | O12 | C15 | 127.6° | 119.5° |
| C24 | C16 | O12 | H29 | 115.2° | 119.5° |
| C24 | C16 | C15 | H29 | 122.7° | 121.1° |
| C24 | C16 | C15 | O11 | 44.4° | 175.3° |
| C24 | C16 | C15 | H27 | 75.5° | 64.7° |
| C24 | C16 | C15 | H28 | 164.3° | 55.3° |
| C16 | C24 | C23 | H35 | 77.2° | 97.2° |
| O12 | C16 | C15 | H29 | 117.7° | 121.0° |
| O12 | C16 | C15 | O11 | 164.0° | 66.7° |
| O12 | C16 | C15 | H27 | 44.0° | 53.3° |
| O12 | C16 | C15 | H28 | 76.1° | 173.3° |
| C16 | O12 | C17 | H30 | 88.7° | 78.5° |
| O12 | C16 | C24 | H37 | 140.8° | 116.7° |
| C16 | C15 | O11 | H27 | 120.0° | 120.1° |
| C16 | C15 | O11 | H28 | 120.0° | 120.0° |
| C16 | C15 | O11 | P2 | 153.2° | 180.0° |
| C16 | C15 | H27 | H28 | 120.2° | 120.1° |
| C15 | C16 | C24 | H37 | 19.8° | 2.8° |
| C15 | O11 | P2 | O9 | 67.9° | 54.9° |
| C15 | O11 | P2 | O8 | 44.5° | 175.0° |
| C15 | O11 | P2 | O10 | 169.5° | 65.0° |
| O11 | C15 | H27 | H28 | 120.1° | 119.9° |
| O11 | C15 | C16 | H29 | 78.3° | 54.2° |
| O11 | P2 | O9 | O8 | 103.1° | 120.0° |
| O11 | P2 | O9 | O10 | 120.8° | 119.9° |
| O11 | P2 | O8 | O10 | 116.4° | 119.9° |
| O11 | P2 | O8 | P1 | 132.1° | 160.0° |
| O11 | P2 | O10 | H26 | 120.2° | 60.1° |
| P2 | O11 | C15 | H27 | 86.9° | 59.9° |
| P2 | O11 | C15 | H28 | 33.2° | 60.0° |
| O9 | P2 | O8 | O10 | 131.9° | 120.0° |
| O9 | P2 | O8 | P1 | 116.2° | 40.0° |
| O9 | P2 | O10 | H26 | 0.0° | 180.0° |
| P2 | O8 | P1 | O6 | 165.0° | 40.0° |
| P2 | O8 | P1 | O7 | 26.0° | 80.0° |
| P2 | O8 | P1 | O5 | 94.7° | 160.0° |
| O8 | P2 | O10 | H26 | 130.6° | 59.9° |
| O10 | P2 | O8 | P1 | 15.7° | 80.1° |
| O8 | P1 | O6 | O7 | 127.5° | 120.0° |
| O8 | P1 | O6 | O5 | 98.3° | 120.0° |
| O8 | P1 | O7 | O5 | 104.0° | 120.0° |
| O8 | P1 | O5 | C14 | 128.2° | 175.0° |
| O8 | P1 | O7 | H25 | 129.5° | 60.0° |
| O6 | P1 | O7 | O5 | 126.5° | 120.0° |
| O6 | P1 | O5 | C14 | 120.8° | 55.0° |
| O6 | P1 | O7 | H25 | 0.0° | 180.0° |
| O7 | P1 | O5 | C14 | 18.7° | 65.0° |
| P1 | O5 | C14 | C11 | 146.9° | 180.0° |
| P1 | O5 | C14 | H3 | 92.5° | 60.1° |
| P1 | O5 | C14 | H4 | 26.2° | 60.0° |
| O5 | P1 | O7 | H25 | 126.5° | 60.0° |
| O5 | C14 | C11 | C10 | 63.6° | 180.0° |
| O5 | C14 | C11 | H3 | 120.6° | 120.0° |
| O5 | C14 | C11 | H4 | 120.6° | 119.9° |
| O5 | C14 | C11 | C13 | 60.1° | 60.0° |
| O5 | C14 | C11 | C12 | 177.6° | 60.0° |
| O5 | C14 | H3 | H4 | 118.0° | 120.0° |
| O4 | C10 | C11 | C9 | 123.8° | 120.0° |
| O4 | C10 | C11 | H11 | 118.1° | 120.0° |
| O4 | C10 | C9 | H11 | 118.8° | 120.0° |
| O4 | C10 | C11 | C14 | 92.3° | 65.7° |
| O4 | C10 | C9 | N2 | 3.9° | 169.3° |
| O4 | C10 | C11 | C13 | 33.5° | 54.4° |
| O4 | C10 | C11 | C12 | 156.2° | 174.3° |
| O4 | C10 | C9 | O3 | 176.0° | 10.8° |
| C11 | C10 | C9 | H11 | 117.9° | 120.0° |
| C10 | C11 | C14 | C13 | 123.8° | 120.0° |
| C10 | C11 | C14 | C12 | 118.8° | 120.0° |
| C11 | C10 | C9 | N2 | 127.3° | 70.8° |
| C10 | C11 | C13 | C12 | 123.2° | 119.9° |
| C11 | C10 | C9 | O3 | 52.6° | 109.1° |
| C10 | C11 | C14 | H3 | 175.7° | 60.0° |
| C10 | C11 | C14 | H4 | 57.0° | 60.1° |
| C10 | C11 | C12 | H12 | 180.0° | 174.7° |
| C10 | C11 | C12 | H13 | 60.0° | 54.7° |
| C10 | C11 | C12 | H14 | 60.0° | 65.3° |
| C10 | C11 | C13 | H15 | 180.0° | 66.8° |
| C10 | C11 | C13 | H16 | 60.0° | 53.2° |
| C10 | C11 | C13 | H17 | 60.0° | 173.2° |
| C11 | C10 | O4 | H24 | 117.1° | 60.0° |
| C9 | C10 | C11 | C14 | 143.9° | 54.3° |
| C10 | C9 | N2 | O3 | 179.9° | 179.9° |
| C10 | C9 | N2 | C8 | 177.6° | 175.2° |
| C9 | C10 | C11 | C13 | 90.2° | 174.4° |
| C9 | C10 | C11 | C12 | 32.4° | 65.7° |
| C10 | C9 | N2 | H19 | 2.4° | 4.8° |
| C9 | C10 | O4 | H24 | 118.0° | 60.0° |
| C14 | C11 | C13 | C12 | 110.7° | 120.0° |
| C11 | C14 | H3 | H4 | 118.1° | 120.0° |
| C14 | C11 | C10 | H11 | 25.8° | 174.3° |
| C14 | C11 | C12 | H12 | 60.3° | 65.3° |
| C14 | C11 | C12 | H13 | 59.7° | 174.7° |
| C14 | C11 | C12 | H14 | 179.8° | 54.6° |
| C14 | C11 | C13 | H15 | 53.9° | 53.2° |
| C14 | C11 | C13 | H16 | 173.9° | 173.2° |
| C14 | C11 | C13 | H17 | 66.1° | 66.7° |
| C9 | N2 | C8 | H19 | 180.0° | 180.0° |
| C9 | N2 | C8 | C7 | 77.7° | 180.0° |
| C9 | N2 | C8 | H9 | 42.9° | 60.0° |
| C9 | N2 | C8 | H10 | 161.7° | 60.0° |
| N2 | C9 | C10 | H11 | 114.9° | 49.3° |
| C8 | N2 | C9 | O3 | 2.5° | 4.7° |
| N2 | C8 | C7 | H9 | 120.6° | 120.0° |
| N2 | C8 | C7 | H10 | 120.6° | 120.0° |
| N2 | C8 | C7 | C6 | 25.8° | 180.0° |
| N2 | C8 | C7 | H7 | 95.2° | 60.0° |
| N2 | C8 | C7 | H8 | 146.8° | 60.0° |
| N2 | C8 | H9 | H10 | 118.2° | 120.0° |
| C13 | C11 | C14 | H3 | 60.5° | 180.0° |
| C13 | C11 | C14 | H4 | 179.2° | 60.0° |
| C13 | C11 | C10 | H11 | 151.7° | 65.6° |
| C13 | C11 | C12 | H12 | 58.5° | 54.7° |
| C13 | C11 | C12 | H13 | 178.5° | 65.3° |
| C13 | C11 | C12 | H14 | 61.5° | 174.7° |
| C11 | C13 | H15 | H16 | 120.0° | 120.0° |
| C11 | C13 | H15 | H17 | 120.0° | 119.9° |
| C11 | C13 | H16 | H17 | 120.0° | 120.0° |
| C12 | C11 | C14 | H3 | 57.0° | 60.0° |
| C12 | C11 | C14 | H4 | 61.8° | 180.0° |
| C12 | C11 | C10 | H11 | 85.7° | 54.4° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H14 | 120.0° | 120.1° |
| C12 | C11 | C13 | H15 | 56.8° | 173.2° |
| C12 | C11 | C13 | H16 | 63.2° | 66.8° |
| C12 | C11 | C13 | H17 | 176.8° | 53.3° |
| O3 | C9 | C10 | H11 | 65.3° | 130.8° |
| O3 | C9 | N2 | H19 | 177.5° | 175.3° |
| C8 | C7 | C6 | O2 | 52.2° | 0.0° |
| C8 | C7 | C6 | H7 | 121.0° | 120.0° |
| C8 | C7 | C6 | H8 | 121.0° | 120.0° |
| C8 | C7 | C6 | N1 | 130.2° | 180.0° |
| C8 | C7 | H7 | H8 | 116.9° | 120.0° |
| C7 | C8 | H9 | H10 | 118.2° | 120.0° |
| C7 | C8 | N2 | H19 | 102.3° | 0.0° |
| C32 | C33 | C34 | H45 | 180.0° | 179.7° |
| C33 | C32 | C31 | H44 | 180.0° | 180.0° |
| C32 | C33 | C34 | C29 | 1.3° | 0.5° |
| C33 | C32 | C31 | C30 | 0.0° | 0.0° |
| C33 | C32 | C31 | H43 | 180.0° | 180.0° |
| C32 | C33 | C34 | H46 | 178.7° | 180.0° |
| C34 | C33 | C32 | C31 | 0.0° | 0.2° |
| C33 | C34 | C29 | H46 | 180.0° | 179.5° |
| C33 | C34 | C29 | C30 | 2.5° | 0.5° |
| C33 | C34 | C29 | C28 | 178.5° | 179.8° |
| C34 | C33 | C32 | H44 | 180.0° | 179.8° |
| O2 | C6 | C7 | N1 | 177.6° | 179.9° |
| O2 | C6 | N1 | C5 | 0.4° | 0.0° |
| O2 | C6 | C7 | H7 | 173.2° | 120.0° |
| O2 | C6 | C7 | H8 | 68.7° | 120.0° |
| O2 | C6 | N1 | H18 | 179.6° | 180.0° |
| C32 | C31 | C30 | H43 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 1.3° | 0.0° |
| C32 | C31 | C30 | H42 | 178.7° | 180.0° |
| C31 | C32 | C33 | H45 | 180.0° | 180.0° |
| C34 | C29 | C30 | C31 | 2.5° | 0.3° |
| C34 | C29 | C30 | C28 | 176.2° | 179.7° |
| C34 | C29 | C28 | C35 | 68.6° | 50.3° |
| C34 | C29 | C28 | C27 | 116.7° | 130.0° |
| C34 | C29 | C30 | H42 | 177.5° | 179.8° |
| C29 | C34 | C33 | H45 | 178.7° | 179.8° |
| C7 | C6 | N1 | C5 | 178.1° | 180.0° |
| C6 | C7 | H7 | H8 | 116.9° | 120.0° |
| C6 | C7 | C8 | H9 | 146.4° | 60.0° |
| C6 | C7 | C8 | H10 | 94.8° | 60.0° |
| C7 | C6 | N1 | H18 | 1.9° | 0.0° |
| C6 | N1 | C5 | H18 | 180.0° | 180.0° |
| C6 | N1 | C5 | C4 | 70.9° | 179.9° |
| C6 | N1 | C5 | H5 | 49.4° | 60.1° |
| C6 | N1 | C5 | H6 | 168.7° | 60.0° |
| N1 | C6 | C7 | H7 | 9.2° | 60.0° |
| N1 | C6 | C7 | H8 | 108.9° | 60.0° |
| C31 | C30 | C29 | H42 | 180.0° | 180.0° |
| C31 | C30 | C29 | C28 | 178.7° | 180.0° |
| C30 | C31 | C32 | H44 | 180.0° | 180.0° |
| C30 | C29 | C28 | C35 | 107.4° | 130.0° |
| C30 | C29 | C28 | C27 | 67.4° | 49.8° |
| C29 | C30 | C31 | H43 | 178.7° | 180.0° |
| C30 | C29 | C34 | H46 | 177.5° | 180.0° |
| C29 | C28 | C35 | F1 | 3.6° | 0.3° |
| C29 | C28 | C35 | C27 | 175.2° | 179.8° |
| C29 | C28 | C35 | C36 | 176.8° | 180.0° |
| C29 | C28 | C27 | C26 | 176.7° | 179.7° |
| C29 | C28 | C27 | H41 | 3.3° | 0.2° |
| C28 | C29 | C30 | H42 | 1.3° | 0.0° |
| C28 | C29 | C34 | H46 | 1.4° | 0.3° |
| N1 | C5 | C4 | H5 | 120.3° | 120.0° |
| N1 | C5 | C4 | H6 | 120.3° | 119.9° |
| N1 | C5 | C4 | S1 | 171.6° | 180.0° |
| N1 | C5 | C4 | H1 | 67.3° | 60.0° |
| N1 | C5 | C4 | H2 | 50.4° | 60.0° |
| N1 | C5 | H5 | H6 | 119.0° | 120.0° |
| C5 | C4 | S1 | H1 | 121.2° | 120.0° |
| C5 | C4 | S1 | H2 | 121.2° | 120.0° |
| C5 | C4 | S1 | C3 | 91.4° | 180.0° |
| C5 | C4 | H1 | H2 | 116.3° | 120.0° |
| C4 | C5 | H5 | H6 | 119.0° | 120.0° |
| C4 | C5 | N1 | H18 | 109.0° | 0.1° |
| F1 | C35 | C28 | C36 | 179.6° | 179.7° |
| F1 | C35 | C28 | C27 | 178.8° | 180.0° |
| F1 | C35 | C36 | C25 | 179.7° | 179.8° |
| F1 | C35 | C36 | H47 | 0.3° | 0.2° |
| C35 | C28 | C27 | C26 | 1.5° | 0.0° |
| C28 | C35 | C36 | C25 | 0.8° | 0.4° |
| C35 | C28 | C27 | H41 | 178.5° | 180.0° |
| C28 | C35 | C36 | H47 | 179.2° | 179.9° |
| C27 | C28 | C35 | C36 | 1.6° | 0.2° |
| C28 | C27 | C26 | H41 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.6° | 0.0° |
| C28 | C27 | C26 | H40 | 179.4° | 180.0° |
| C4 | S1 | C3 | C2 | 156.7° | 180.0° |
| C4 | S1 | C3 | O1 | 19.6° | 0.0° |
| S1 | C4 | H1 | H2 | 116.3° | 120.0° |
| S1 | C4 | C5 | H5 | 51.2° | 60.0° |
| S1 | C4 | C5 | H6 | 68.1° | 60.1° |
| C35 | C36 | C25 | H47 | 180.0° | 179.6° |
| C35 | C36 | C25 | C26 | 0.3° | 0.4° |
| C35 | C36 | C25 | C2 | 177.0° | 179.8° |
| S1 | C3 | C2 | C25 | 15.0° | 180.0° |
| S1 | C3 | C2 | O1 | 176.4° | 180.0° |
| S1 | C3 | C2 | C1 | 146.0° | 60.0° |
| C3 | S1 | C4 | H1 | 29.8° | 60.0° |
| C3 | S1 | C4 | H2 | 147.5° | 60.0° |
| S1 | C3 | C2 | H23 | 104.2° | 60.0° |
| C27 | C26 | C25 | C36 | 0.4° | 0.2° |
| C27 | C26 | C25 | H40 | 180.0° | 179.9° |
| C27 | C26 | C25 | C2 | 177.0° | 179.9° |
| C36 | C25 | C26 | C2 | 176.6° | 179.8° |
| C36 | C25 | C2 | C3 | 120.0° | 60.3° |
| C36 | C25 | C2 | C1 | 114.1° | 59.7° |
| C36 | C25 | C2 | H23 | 0.8° | 179.8° |
| C36 | C25 | C26 | H40 | 179.6° | 179.7° |
| C26 | C25 | C2 | C3 | 63.5° | 120.0° |
| C26 | C25 | C2 | C1 | 62.4° | 120.0° |
| C26 | C25 | C2 | H23 | 177.3° | 0.0° |
| C25 | C26 | C27 | H41 | 179.4° | 180.0° |
| C26 | C25 | C36 | H47 | 179.7° | 180.0° |
| C25 | C2 | C3 | C1 | 131.0° | 120.0° |
| C25 | C2 | C3 | H23 | 119.2° | 120.0° |
| C25 | C2 | C3 | O1 | 168.6° | 0.0° |
| C25 | C2 | C1 | H23 | 114.8° | 120.0° |
| C25 | C2 | C1 | H20 | 180.0° | 60.0° |
| C25 | C2 | C1 | H21 | 60.0° | 60.0° |
| C25 | C2 | C1 | H22 | 60.0° | 180.0° |
| C2 | C25 | C26 | H40 | 3.0° | 0.0° |
| C2 | C25 | C36 | H47 | 3.0° | 0.2° |
| C3 | C2 | C1 | H23 | 109.8° | 120.0° |
| C3 | C2 | C1 | H20 | 44.7° | 60.0° |
| C3 | C2 | C1 | H21 | 75.3° | 180.0° |
| C3 | C2 | C1 | H22 | 164.7° | 60.0° |
| O1 | C3 | C2 | C1 | 37.6° | 120.0° |
| O1 | C3 | C2 | H23 | 72.2° | 120.0° |
| C2 | C1 | H20 | H21 | 120.0° | 120.0° |
| C2 | C1 | H20 | H22 | 120.0° | 120.0° |
| C2 | C1 | H21 | H22 | 120.0° | 120.0° |
| H1 | C4 | C5 | H5 | 172.4° | 60.0° |
| H1 | C4 | C5 | H6 | 53.1° | 179.9° |
| H2 | C4 | C5 | H5 | 69.9° | 180.0° |
| H2 | C4 | C5 | H6 | 170.7° | 60.0° |
| H5 | C5 | N1 | H18 | 130.6° | 120.0° |
| H6 | C5 | N1 | H18 | 11.3° | 120.0° |
| H7 | C7 | C8 | H9 | 25.5° | 180.0° |
| H7 | C7 | C8 | H10 | 144.2° | 60.0° |
| H8 | C7 | C8 | H9 | 92.6° | 60.0° |
| H8 | C7 | C8 | H10 | 26.2° | 180.0° |
| H9 | C8 | N2 | H19 | 137.1° | 120.0° |
| H10 | C8 | N2 | H19 | 18.3° | 120.0° |
| H11 | C10 | O4 | H24 | 0.0° | 180.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
| H15 | C13 | H16 | H17 | 120.0° | 120.0° |
| H20 | C1 | H21 | H22 | 120.0° | 120.0° |
| H20 | C1 | C2 | H23 | 65.2° | 180.0° |
| H21 | C1 | C2 | H23 | 174.8° | 60.0° |
| H22 | C1 | C2 | H23 | 54.8° | 60.0° |
| H27 | C15 | C16 | H29 | 161.8° | 174.3° |
| H28 | C15 | C16 | H29 | 41.6° | 65.7° |
| H29 | C16 | C24 | H37 | 103.1° | 123.9° |
| H30 | C17 | C23 | H35 | 168.5° | 160.1° |
| H35 | C23 | O13 | H36 | 58.8° | 62.2° |
| H35 | C23 | C24 | H37 | 39.3° | 21.3° |
| H40 | C26 | C27 | H41 | 0.6° | 0.1° |
| H42 | C30 | C31 | H43 | 1.3° | 0.0° |
| H43 | C31 | C32 | H44 | 0.1° | 0.0° |
| H44 | C32 | C33 | H45 | 0.0° | 0.1° |
| H45 | C33 | C34 | H46 | 1.3° | 0.3° |
