A1IY9
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 | 1.41Å | Aromatic |
| N7 | C22 | doub | 1.33Å | 1.35Å | Aromatic |
| C19 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | N4 | sing | 1.35Å | 1.39Å | Aromatic |
| C22 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| O13 | C23 | sing | 1.43Å | 1.41Å | |
| N4 | C18 | doub | 1.30Å | 1.31Å | Aromatic |
| N3 | C17 | sing | 1.46Å | 1.46Å | |
| N3 | C18 | sing | 1.36Å | 1.37Å | Aromatic |
| O15 | P3 | doub | 1.48Å | 1.48Å | |
| C23 | C17 | sing | 1.54Å | 1.53Å | |
| C23 | C24 | sing | 1.55Å | 1.53Å | |
| C17 | O12 | sing | 1.44Å | 1.43Å | |
| P3 | O17 | sing | 1.61Å | 1.52Å | |
| P3 | O14 | sing | 1.61Å | 1.64Å | |
| P3 | O16 | sing | 1.61Å | 1.53Å | |
| O14 | C24 | sing | 1.43Å | 1.45Å | |
| C24 | C16 | sing | 1.54Å | 1.54Å | |
| O12 | C16 | sing | 1.44Å | 1.44Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | O11 | sing | 1.43Å | 1.44Å | |
| O11 | P2 | sing | 1.61Å | 1.60Å | |
| P2 | O10 | doub | 1.48Å | 1.49Å | |
| P2 | O8 | sing | 1.61Å | 1.59Å | |
| P2 | O9 | sing | 1.61Å | 1.49Å | |
| O8 | P1 | sing | 1.61Å | 1.60Å | |
| O6 | P1 | doub | 1.48Å | 1.48Å | |
| P1 | O7 | sing | 1.61Å | 1.49Å | |
| P1 | O5 | sing | 1.61Å | 1.61Å | |
| O5 | C14 | sing | 1.43Å | 1.44Å | |
| O4 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C14 | C11 | sing | 1.53Å | 1.53Å | |
| N2 | C9 | sing | 1.35Å | 1.33Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| C9 | O3 | doub | 1.21Å | 1.24Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| O2 | C6 | doub | 1.21Å | 1.24Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C34 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C35 | C30 | sing | 1.39Å | 1.38Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.46Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.48Å | |
| C4 | S1 | sing | 1.81Å | 1.84Å | |
| C30 | O18 | sing | 1.36Å | 1.41Å | |
| C30 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
| O18 | C29 | sing | 1.36Å | 1.41Å | |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C36 | doub | 1.39Å | 1.39Å | Aromatic |
| S1 | C3 | sing | 1.71Å | 1.81Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.51Å | 1.55Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å | |
| O7 | H23 | sing | 0.97Å | 0.95Å | |
| O9 | H24 | sing | 0.97Å | 0.95Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.08Å | 1.08Å | |
| N5 | H30 | sing | 0.97Å | 1.00Å | |
| N5 | H31 | sing | 0.97Å | 1.00Å | |
| C21 | H32 | sing | 1.08Å | 1.08Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| O13 | H34 | sing | 0.97Å | 0.95Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| O16 | H36 | sing | 0.97Å | 0.95Å | |
| O17 | H37 | sing | 0.97Å | 0.95Å | |
| C26 | H38 | sing | 1.08Å | 1.08Å | |
| C27 | H39 | sing | 1.08Å | 1.08Å | |
| C28 | H40 | sing | 1.08Å | 1.08Å | |
| C31 | H41 | sing | 1.08Å | 1.08Å | |
| C32 | H42 | sing | 1.08Å | 1.08Å | |
| C33 | H43 | sing | 1.08Å | 1.08Å | |
| C34 | H44 | sing | 1.08Å | 1.08Å | |
| C35 | H45 | sing | 1.08Å | 1.08Å | |
| C36 | H46 | sing | 1.08Å | 1.08Å | |
| C4 | H47 | sing | 1.09Å | 1.10Å | |
| C5 | H48 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N6 | C20 | 118.6° | 121.2° |
| N6 | C21 | N7 | 129.0° | 122.4° |
| N6 | C21 | H32 | 115.5° | 118.8° |
| N6 | C20 | N5 | 118.2° | 120.8° |
| N6 | C20 | C19 | 117.6° | 118.4° |
| C21 | N7 | C22 | 111.2° | 120.7° |
| N7 | C21 | H32 | 115.5° | 118.8° |
| N5 | C20 | C19 | 124.1° | 120.8° |
| C20 | N5 | H30 | 109.5° | 120.1° |
| C20 | N5 | H31 | 109.5° | 120.0° |
| C20 | C19 | C22 | 117.0° | 118.2° |
| C20 | C19 | N4 | 132.5° | 134.6° |
| N7 | C22 | C19 | 126.5° | 119.1° |
| N7 | C22 | N3 | 127.6° | 134.9° |
| C22 | C19 | N4 | 110.5° | 107.2° |
| C19 | C22 | N3 | 105.9° | 106.0° |
| C19 | N4 | C18 | 104.2° | 109.4° |
| C22 | N3 | C17 | 124.4° | 126.3° |
| C22 | N3 | C18 | 106.0° | 107.5° |
| O13 | C23 | C17 | 109.5° | 110.5° |
| O13 | C23 | C24 | 111.9° | 110.6° |
| O13 | C23 | H33 | 112.6° | 110.5° |
| C23 | O13 | H34 | 109.5° | 114.1° |
| N4 | C18 | N3 | 113.4° | 110.0° |
| N4 | C18 | H29 | 123.3° | 125.0° |
| C17 | N3 | C18 | 129.2° | 126.2° |
| N3 | C17 | C23 | 117.8° | 110.4° |
| N3 | C17 | O12 | 106.9° | 110.4° |
| N3 | C17 | H28 | 107.8° | 110.3° |
| N3 | C18 | H29 | 123.3° | 125.1° |
| O15 | P3 | O17 | 114.6° | 109.5° |
| O15 | P3 | O14 | 105.9° | 109.4° |
| O15 | P3 | O16 | 105.8° | 109.5° |
| C17 | C23 | C24 | 100.8° | 104.1° |
| C23 | C17 | O12 | 108.9° | 104.8° |
| C23 | C17 | H28 | 107.0° | 110.5° |
| C17 | C23 | H33 | 110.7° | 110.5° |
| C23 | C24 | O14 | 111.2° | 110.5° |
| C23 | C24 | C16 | 97.0° | 103.9° |
| C24 | C23 | H33 | 110.7° | 110.5° |
| C23 | C24 | H35 | 110.5° | 110.5° |
| C17 | O12 | C16 | 103.7° | 105.2° |
| O12 | C17 | H28 | 108.2° | 110.3° |
| O17 | P3 | O14 | 107.2° | 109.4° |
| O17 | P3 | O16 | 107.4° | 109.5° |
| P3 | O17 | H37 | 109.5° | 114.0° |
| O14 | P3 | O16 | 116.2° | 109.5° |
| P3 | O14 | C24 | 129.5° | 123.0° |
| P3 | O16 | H36 | 109.5° | 114.0° |
| O14 | C24 | C16 | 115.5° | 110.4° |
| O14 | C24 | H35 | 111.6° | 110.6° |
| C24 | C16 | O12 | 103.1° | 104.9° |
| C24 | C16 | C15 | 121.2° | 110.3° |
| C24 | C16 | H27 | 106.7° | 110.3° |
| C16 | C24 | H35 | 110.3° | 110.7° |
| O12 | C16 | C15 | 110.2° | 110.4° |
| O12 | C16 | H27 | 108.0° | 110.4° |
| C16 | C15 | O11 | 107.6° | 109.4° |
| C16 | C15 | H25 | 109.9° | 109.5° |
| C16 | C15 | H26 | 109.9° | 109.4° |
| C15 | C16 | H27 | 107.1° | 110.3° |
| C15 | O11 | P2 | 118.9° | 123.0° |
| O11 | C15 | H25 | 109.9° | 109.5° |
| O11 | C15 | H26 | 109.9° | 109.5° |
| O11 | P2 | O10 | 106.1° | 109.5° |
| O11 | P2 | O8 | 97.2° | 109.5° |
| O11 | P2 | O9 | 108.8° | 109.5° |
| O10 | P2 | O8 | 107.7° | 109.4° |
| O10 | P2 | O9 | 113.9° | 109.4° |
| O8 | P2 | O9 | 121.0° | 109.5° |
| P2 | O8 | P1 | 130.3° | 134.1° |
| P2 | O9 | H24 | 109.5° | 113.9° |
| O8 | P1 | O6 | 103.8° | 109.5° |
| O8 | P1 | O7 | 101.5° | 109.4° |
| O8 | P1 | O5 | 94.6° | 109.5° |
| O6 | P1 | O7 | 130.6° | 109.5° |
| O6 | P1 | O5 | 101.1° | 109.5° |
| O7 | P1 | O5 | 118.4° | 109.5° |
| P1 | O7 | H23 | 109.5° | 114.0° |
| P1 | O5 | C14 | 125.2° | 122.9° |
| O5 | C14 | C11 | 110.6° | 109.4° |
| O5 | C14 | H2 | 109.2° | 109.5° |
| O5 | C14 | H3 | 109.2° | 109.5° |
| O4 | C10 | C9 | 111.6° | 109.5° |
| O4 | C10 | C11 | 109.5° | 109.5° |
| O4 | C10 | H9 | 109.1° | 109.5° |
| C10 | O4 | H22 | 109.5° | 114.0° |
| C9 | C10 | C11 | 111.3° | 109.5° |
| C10 | C9 | N2 | 116.0° | 120.0° |
| C10 | C9 | O3 | 120.6° | 120.0° |
| C9 | C10 | H9 | 107.9° | 109.5° |
| C10 | C11 | C14 | 111.3° | 109.4° |
| C10 | C11 | C12 | 109.1° | 109.5° |
| C10 | C11 | C13 | 113.3° | 109.5° |
| C11 | C10 | H9 | 107.4° | 109.4° |
| C14 | C11 | C12 | 112.0° | 109.5° |
| C14 | C11 | C13 | 101.0° | 109.5° |
| C11 | C14 | H2 | 109.2° | 109.5° |
| C11 | C14 | H3 | 109.2° | 109.5° |
| C9 | N2 | C8 | 122.8° | 120.0° |
| N2 | C9 | O3 | 123.4° | 119.9° |
| C9 | N2 | H17 | 118.6° | 120.0° |
| N2 | C8 | C7 | 112.5° | 109.4° |
| N2 | C8 | H7 | 108.7° | 109.5° |
| N2 | C8 | H8 | 108.7° | 109.4° |
| C8 | N2 | H17 | 118.6° | 120.0° |
| C12 | C11 | C13 | 110.0° | 109.5° |
| C11 | C12 | H10 | 109.5° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C13 | H13 | 109.5° | 109.5° |
| C11 | C13 | H14 | 109.5° | 109.4° |
| C11 | C13 | H15 | 109.5° | 109.5° |
| C8 | C7 | C6 | 113.8° | 109.4° |
| C8 | C7 | H5 | 108.4° | 109.5° |
| C8 | C7 | H6 | 108.4° | 109.5° |
| C7 | C8 | H7 | 108.7° | 109.5° |
| C7 | C8 | H8 | 108.7° | 109.5° |
| O2 | C6 | C7 | 121.2° | 120.0° |
| O2 | C6 | N1 | 123.1° | 120.0° |
| C7 | C6 | N1 | 115.6° | 120.0° |
| C6 | C7 | H5 | 108.4° | 109.4° |
| C6 | C7 | H6 | 108.4° | 109.5° |
| C35 | C34 | C33 | 121.1° | 120.0° |
| C34 | C35 | C30 | 119.0° | 120.0° |
| C35 | C34 | H44 | 119.5° | 120.0° |
| C34 | C35 | H45 | 120.5° | 120.0° |
| C34 | C33 | C32 | 119.5° | 120.1° |
| C34 | C33 | H43 | 120.2° | 120.0° |
| C33 | C34 | H44 | 119.5° | 119.9° |
| C6 | N1 | C5 | 124.7° | 120.0° |
| C6 | N1 | H16 | 117.6° | 120.0° |
| C35 | C30 | O18 | 119.1° | 120.0° |
| C35 | C30 | C31 | 120.5° | 119.8° |
| C30 | C35 | H45 | 120.5° | 120.0° |
| C33 | C32 | C31 | 120.4° | 120.0° |
| C33 | C32 | H42 | 119.8° | 119.9° |
| C32 | C33 | H43 | 120.2° | 119.9° |
| N1 | C5 | C4 | 116.4° | 109.5° |
| N1 | C5 | H4 | 107.7° | 109.5° |
| C5 | N1 | H16 | 117.7° | 120.0° |
| N1 | C5 | H48 | 107.7° | 109.5° |
| C5 | C4 | S1 | 116.4° | 109.5° |
| C5 | C4 | H1 | 107.7° | 109.5° |
| C4 | C5 | H4 | 107.7° | 109.5° |
| C5 | C4 | H47 | 107.7° | 109.5° |
| C4 | C5 | H48 | 107.7° | 109.5° |
| C4 | S1 | C3 | 109.5° | 100.0° |
| S1 | C4 | H1 | 107.7° | 109.5° |
| S1 | C4 | H47 | 107.7° | 109.5° |
| O18 | C30 | C31 | 120.4° | 120.1° |
| C30 | O18 | C29 | 121.6° | 118.0° |
| C30 | C31 | C32 | 119.6° | 120.0° |
| C30 | C31 | H41 | 120.2° | 120.0° |
| C27 | C28 | C29 | 119.5° | 119.9° |
| C28 | C27 | C26 | 121.1° | 120.1° |
| C28 | C27 | H39 | 119.4° | 120.0° |
| C27 | C28 | H40 | 120.2° | 120.0° |
| C28 | C29 | O18 | 119.2° | 120.0° |
| C28 | C29 | C36 | 119.8° | 119.9° |
| C29 | C28 | H40 | 120.3° | 120.0° |
| O18 | C29 | C36 | 121.0° | 120.1° |
| C27 | C26 | C25 | 119.9° | 120.1° |
| C27 | C26 | H38 | 120.1° | 119.9° |
| C26 | C27 | H39 | 119.5° | 119.9° |
| C32 | C31 | H41 | 120.2° | 120.0° |
| C31 | C32 | H42 | 119.8° | 120.0° |
| C29 | C36 | C25 | 121.0° | 120.0° |
| C29 | C36 | H46 | 119.5° | 120.0° |
| S1 | C3 | C2 | 121.7° | 120.0° |
| S1 | C3 | O1 | 122.0° | 120.0° |
| C26 | C25 | C36 | 118.6° | 120.1° |
| C26 | C25 | C2 | 120.4° | 120.0° |
| C25 | C26 | H38 | 120.0° | 120.0° |
| C36 | C25 | C2 | 120.9° | 119.9° |
| C25 | C36 | H46 | 119.5° | 120.0° |
| C25 | C2 | C3 | 113.4° | 109.5° |
| C25 | C2 | C1 | 118.2° | 109.4° |
| C25 | C2 | H21 | 105.1° | 109.5° |
| C2 | C3 | O1 | 116.3° | 120.0° |
| C3 | C2 | C1 | 108.8° | 109.5° |
| C3 | C2 | H21 | 104.9° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C1 | C2 | H21 | 105.1° | 109.4° |
| H1 | C4 | H47 | 109.5° | 109.4° |
| H2 | C14 | H3 | 109.4° | 109.5° |
| H4 | C5 | H48 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.4° | 109.5° |
| H10 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H13 | C13 | H15 | 109.4° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.4° |
| H18 | C1 | H19 | 109.4° | 109.4° |
| H18 | C1 | H20 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.4° |
| H25 | C15 | H26 | 109.5° | 109.5° |
| H30 | N5 | H31 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C21 | N7 | H32 | 180.0° | 179.9° |
| C21 | N6 | C20 | N5 | 178.9° | 180.0° |
| C21 | N6 | C20 | C19 | 2.9° | 0.0° |
| N6 | C21 | N7 | C22 | 0.6° | 0.1° |
| C20 | N6 | C21 | N7 | 2.6° | 0.0° |
| N6 | C20 | N5 | C19 | 175.7° | 179.9° |
| N6 | C20 | C19 | C22 | 1.5° | 0.0° |
| N6 | C20 | C19 | N4 | 178.1° | 179.5° |
| N6 | C20 | N5 | H30 | 0.0° | 179.9° |
| N6 | C20 | N5 | H31 | 120.0° | 0.0° |
| C20 | N6 | C21 | H32 | 177.4° | 179.9° |
| C21 | N7 | C22 | C19 | 1.1° | 0.1° |
| C21 | N7 | C22 | N3 | 179.9° | 180.0° |
| N5 | C20 | C19 | C22 | 177.2° | 180.0° |
| N5 | C20 | C19 | N4 | 2.4° | 0.4° |
| C20 | N5 | H30 | H31 | 120.0° | 179.9° |
| C20 | C19 | C22 | N7 | 0.6° | 0.0° |
| C20 | C19 | C22 | N4 | 179.7° | 179.7° |
| C20 | C19 | C22 | N3 | 179.8° | 180.0° |
| C20 | C19 | N4 | C18 | 178.9° | 179.8° |
| C19 | C20 | N5 | H30 | 175.7° | 0.0° |
| C19 | C20 | N5 | H31 | 55.7° | 179.9° |
| N7 | C22 | C19 | N3 | 179.2° | 179.9° |
| N7 | C22 | C19 | N4 | 179.7° | 179.7° |
| N7 | C22 | N3 | C17 | 6.0° | 0.0° |
| N7 | C22 | N3 | C18 | 179.3° | 179.7° |
| C22 | N7 | C21 | H32 | 179.5° | 180.0° |
| C22 | C19 | N4 | C18 | 0.7° | 0.2° |
| C19 | C22 | N3 | C17 | 174.8° | 179.9° |
| C19 | C22 | N3 | C18 | 1.5° | 0.3° |
| N4 | C19 | C22 | N3 | 0.5° | 0.3° |
| C19 | N4 | C18 | N3 | 1.8° | 0.0° |
| C19 | N4 | C18 | H29 | 178.2° | 180.0° |
| C22 | N3 | C18 | N4 | 2.1° | 0.2° |
| C22 | N3 | C17 | C18 | 171.6° | 179.7° |
| C22 | N3 | C17 | C23 | 102.9° | 83.3° |
| C22 | N3 | C17 | O12 | 134.2° | 161.3° |
| C22 | N3 | C17 | H28 | 18.1° | 39.1° |
| C22 | N3 | C18 | H29 | 177.9° | 179.8° |
| O13 | C23 | C17 | N3 | 101.4° | 146.5° |
| O13 | C23 | C17 | C24 | 118.0° | 118.8° |
| O13 | C23 | C17 | H33 | 124.7° | 122.6° |
| O13 | C23 | C24 | H33 | 126.5° | 122.7° |
| O13 | C23 | C17 | O12 | 136.8° | 94.7° |
| O13 | C23 | C24 | O14 | 36.0° | 0.1° |
| O13 | C23 | C24 | C16 | 156.8° | 118.6° |
| O13 | C23 | C17 | H28 | 20.1° | 24.1° |
| O13 | C23 | C24 | H35 | 88.5° | 122.7° |
| N4 | C18 | N3 | C17 | 175.0° | 180.0° |
| N4 | C18 | N3 | H29 | 180.0° | 180.0° |
| N3 | C17 | C23 | O12 | 121.8° | 118.9° |
| N3 | C17 | C23 | H28 | 121.5° | 122.3° |
| N3 | C17 | C23 | C24 | 140.5° | 94.8° |
| N3 | C17 | O12 | H28 | 115.9° | 122.2° |
| N3 | C17 | O12 | C16 | 114.6° | 78.4° |
| C17 | N3 | C18 | H29 | 5.0° | 0.0° |
| N3 | C17 | C23 | H33 | 23.3° | 23.8° |
| C18 | N3 | C17 | C23 | 85.4° | 96.4° |
| C18 | N3 | C17 | O12 | 37.4° | 19.0° |
| C18 | N3 | C17 | H28 | 153.5° | 141.2° |
| O15 | P3 | O17 | O14 | 117.1° | 120.0° |
| O15 | P3 | O17 | O16 | 117.3° | 120.0° |
| O15 | P3 | O14 | O16 | 117.1° | 120.0° |
| O15 | P3 | O14 | C24 | 59.7° | 55.0° |
| O15 | P3 | O16 | H36 | 0.0° | 180.0° |
| O15 | P3 | O17 | H37 | 0.0° | 60.1° |
| C17 | C23 | C24 | H33 | 117.2° | 118.6° |
| C23 | C17 | O12 | H28 | 115.9° | 118.9° |
| C17 | C23 | C24 | O14 | 80.3° | 118.7° |
| C17 | C23 | C24 | C16 | 40.5° | 0.2° |
| C23 | C17 | O12 | C16 | 13.6° | 40.5° |
| C17 | C23 | O13 | H34 | 119.5° | 61.4° |
| C17 | C23 | C24 | H35 | 155.2° | 118.6° |
| C24 | C23 | C17 | O12 | 18.7° | 24.1° |
| C23 | C24 | O14 | P3 | 98.8° | 121.5° |
| C23 | C24 | O14 | C16 | 109.2° | 114.5° |
| C23 | C24 | O14 | H35 | 123.8° | 122.7° |
| C23 | C24 | C16 | H35 | 114.9° | 118.7° |
| C23 | C24 | C16 | O12 | 51.6° | 23.8° |
| C23 | C24 | C16 | C15 | 175.2° | 142.8° |
| C23 | C24 | C16 | H27 | 62.0° | 95.1° |
| C24 | C23 | C17 | H28 | 98.0° | 142.9° |
| C24 | C23 | O13 | H34 | 8.6° | 176.1° |
| C17 | O12 | C16 | C24 | 40.9° | 40.5° |
| C17 | O12 | C16 | C15 | 171.5° | 159.3° |
| C17 | O12 | C16 | H27 | 71.8° | 78.4° |
| O12 | C17 | C23 | H33 | 98.5° | 142.7° |
| O17 | P3 | O14 | O16 | 120.1° | 120.0° |
| O17 | P3 | O14 | C24 | 177.6° | 175.0° |
| O17 | P3 | O16 | H36 | 122.8° | 60.0° |
| P3 | O14 | C24 | C16 | 152.0° | 124.1° |
| P3 | O14 | C24 | H35 | 25.1° | 1.2° |
| O14 | P3 | O16 | H36 | 117.1° | 60.0° |
| O14 | P3 | O17 | H37 | 117.1° | 180.0° |
| O16 | P3 | O14 | C24 | 57.4° | 65.0° |
| O16 | P3 | O17 | H37 | 117.3° | 60.0° |
| O14 | C24 | C16 | H35 | 127.6° | 122.8° |
| O14 | C24 | C16 | O12 | 66.0° | 94.7° |
| O14 | C24 | C16 | C15 | 57.7° | 24.2° |
| O14 | C24 | C16 | H27 | 179.6° | 146.4° |
| O14 | C24 | C23 | H33 | 162.5° | 122.7° |
| C24 | C16 | O12 | C15 | 130.6° | 118.9° |
| C24 | C16 | O12 | H27 | 112.7° | 118.9° |
| C24 | C16 | C15 | H27 | 122.6° | 122.2° |
| C24 | C16 | C15 | O11 | 47.0° | 176.5° |
| C24 | C16 | C15 | H25 | 166.7° | 56.5° |
| C24 | C16 | C15 | H26 | 72.7° | 63.5° |
| C16 | C24 | C23 | H33 | 76.7° | 118.8° |
| O12 | C16 | C15 | H27 | 117.2° | 122.3° |
| O12 | C16 | C15 | O11 | 167.2° | 67.9° |
| O12 | C16 | C15 | H25 | 73.1° | 172.1° |
| O12 | C16 | C15 | H26 | 47.5° | 52.1° |
| C16 | O12 | C17 | H28 | 129.6° | 159.4° |
| O12 | C16 | C24 | H35 | 166.4° | 142.5° |
| C16 | C15 | O11 | H25 | 119.7° | 120.0° |
| C16 | C15 | O11 | H26 | 119.7° | 120.0° |
| C16 | C15 | O11 | P2 | 160.0° | 179.9° |
| C16 | C15 | H25 | H26 | 120.9° | 120.0° |
| C15 | C16 | C24 | H35 | 69.9° | 98.6° |
| C15 | O11 | P2 | O10 | 80.7° | 55.1° |
| C15 | O11 | P2 | O8 | 30.1° | 175.0° |
| C15 | O11 | P2 | O9 | 156.3° | 64.9° |
| O11 | C15 | H25 | H26 | 120.8° | 120.1° |
| O11 | C15 | C16 | H27 | 75.6° | 54.3° |
| O11 | P2 | O10 | O8 | 103.2° | 120.0° |
| O11 | P2 | O10 | O9 | 119.7° | 120.0° |
| O11 | P2 | O8 | O9 | 117.1° | 120.1° |
| O11 | P2 | O8 | P1 | 133.7° | 160.0° |
| O11 | P2 | O9 | H24 | 118.1° | 60.0° |
| P2 | O11 | C15 | H25 | 40.3° | 60.1° |
| P2 | O11 | C15 | H26 | 80.3° | 60.0° |
| O10 | P2 | O8 | O9 | 133.5° | 119.9° |
| O10 | P2 | O8 | P1 | 116.9° | 40.0° |
| O10 | P2 | O9 | H24 | 0.0° | 180.0° |
| P2 | O8 | P1 | O6 | 166.5° | 40.0° |
| P2 | O8 | P1 | O7 | 29.3° | 80.0° |
| P2 | O8 | P1 | O5 | 90.9° | 160.0° |
| O8 | P2 | O9 | H24 | 130.8° | 60.1° |
| O9 | P2 | O8 | P1 | 16.6° | 79.9° |
| O8 | P1 | O6 | O7 | 118.7° | 120.0° |
| O8 | P1 | O6 | O5 | 97.6° | 120.0° |
| O8 | P1 | O7 | O5 | 101.8° | 120.0° |
| O8 | P1 | O5 | C14 | 138.9° | 175.0° |
| O8 | P1 | O7 | H23 | 119.6° | 60.0° |
| O6 | P1 | O7 | O5 | 138.6° | 120.0° |
| O6 | P1 | O5 | C14 | 116.0° | 55.0° |
| O6 | P1 | O7 | H23 | 0.0° | 180.0° |
| O7 | P1 | O5 | C14 | 33.2° | 65.0° |
| P1 | O5 | C14 | C11 | 150.0° | 180.0° |
| P1 | O5 | C14 | H2 | 89.8° | 60.0° |
| P1 | O5 | C14 | H3 | 29.8° | 60.0° |
| O5 | P1 | O7 | H23 | 138.6° | 60.0° |
| O5 | C14 | C11 | C10 | 49.9° | 180.0° |
| O5 | C14 | C11 | H2 | 120.2° | 120.0° |
| O5 | C14 | C11 | H3 | 120.2° | 119.9° |
| O5 | C14 | C11 | C12 | 72.6° | 60.0° |
| O5 | C14 | C11 | C13 | 170.4° | 60.0° |
| O5 | C14 | H2 | H3 | 119.5° | 120.0° |
| O4 | C10 | C9 | C11 | 122.7° | 120.0° |
| O4 | C10 | C9 | H9 | 119.8° | 120.0° |
| O4 | C10 | C11 | H9 | 118.3° | 120.0° |
| O4 | C10 | C11 | C14 | 88.9° | 65.9° |
| O4 | C10 | C9 | N2 | 4.0° | 169.7° |
| O4 | C10 | C9 | O3 | 175.9° | 10.3° |
| O4 | C10 | C11 | C12 | 35.2° | 174.2° |
| O4 | C10 | C11 | C13 | 158.2° | 54.1° |
| C9 | C10 | C11 | H9 | 117.8° | 120.0° |
| C9 | C10 | C11 | C14 | 147.2° | 54.2° |
| C10 | C9 | N2 | O3 | 179.9° | 180.0° |
| C10 | C9 | N2 | C8 | 177.2° | 176.3° |
| C9 | C10 | C11 | C12 | 88.6° | 65.8° |
| C9 | C10 | C11 | C13 | 34.3° | 174.2° |
| C10 | C9 | N2 | H17 | 2.8° | 3.7° |
| C9 | C10 | O4 | H22 | 110.6° | 60.0° |
| C10 | C11 | C14 | C12 | 122.5° | 120.0° |
| C10 | C11 | C14 | C13 | 120.5° | 120.0° |
| C11 | C10 | C9 | N2 | 118.7° | 70.2° |
| C11 | C10 | C9 | O3 | 61.4° | 109.8° |
| C10 | C11 | C12 | C13 | 124.9° | 120.0° |
| C10 | C11 | C14 | H2 | 170.1° | 60.0° |
| C10 | C11 | C14 | H3 | 70.3° | 60.0° |
| C10 | C11 | C12 | H10 | 180.0° | 172.7° |
| C10 | C11 | C12 | H11 | 60.0° | 52.7° |
| C10 | C11 | C12 | H12 | 60.0° | 67.2° |
| C10 | C11 | C13 | H13 | 180.0° | 56.3° |
| C10 | C11 | C13 | H14 | 60.0° | 63.7° |
| C10 | C11 | C13 | H15 | 60.0° | 176.4° |
| C11 | C10 | O4 | H22 | 125.7° | 60.0° |
| C14 | C11 | C12 | C13 | 111.5° | 120.0° |
| C11 | C14 | H2 | H3 | 119.5° | 120.1° |
| C14 | C11 | C10 | H9 | 29.4° | 174.1° |
| C14 | C11 | C12 | H10 | 56.3° | 67.3° |
| C14 | C11 | C12 | H11 | 176.3° | 172.7° |
| C14 | C11 | C12 | H12 | 63.7° | 52.7° |
| C14 | C11 | C13 | H13 | 60.9° | 63.6° |
| C14 | C11 | C13 | H14 | 59.1° | 176.4° |
| C14 | C11 | C13 | H15 | 179.1° | 56.5° |
| C9 | N2 | C8 | H17 | 180.0° | 180.0° |
| C9 | N2 | C8 | C7 | 78.0° | 180.0° |
| C9 | N2 | C8 | H7 | 42.5° | 60.0° |
| C9 | N2 | C8 | H8 | 161.6° | 60.0° |
| N2 | C9 | C10 | H9 | 123.7° | 49.7° |
| C8 | N2 | C9 | O3 | 2.6° | 3.7° |
| N2 | C8 | C7 | H7 | 120.5° | 120.0° |
| N2 | C8 | C7 | H8 | 120.4° | 119.9° |
| N2 | C8 | C7 | C6 | 37.3° | 180.0° |
| N2 | C8 | C7 | H5 | 83.4° | 60.0° |
| N2 | C8 | C7 | H6 | 157.9° | 60.1° |
| N2 | C8 | H7 | H8 | 118.6° | 119.9° |
| O3 | C9 | C10 | H9 | 56.1° | 130.3° |
| O3 | C9 | N2 | H17 | 177.4° | 176.3° |
| C12 | C11 | C14 | H2 | 47.6° | 60.0° |
| C12 | C11 | C14 | H3 | 167.3° | 180.0° |
| C12 | C11 | C10 | H9 | 153.5° | 54.2° |
| C11 | C12 | H10 | H11 | 120.0° | 120.0° |
| C11 | C12 | H10 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| C12 | C11 | C13 | H13 | 57.6° | 176.4° |
| C12 | C11 | C13 | H14 | 177.6° | 56.4° |
| C12 | C11 | C13 | H15 | 62.4° | 63.6° |
| C13 | C11 | C14 | H2 | 69.4° | 180.0° |
| C13 | C11 | C14 | H3 | 50.2° | 59.9° |
| C13 | C11 | C10 | H9 | 83.5° | 65.9° |
| C13 | C11 | C12 | H10 | 55.1° | 52.7° |
| C13 | C11 | C12 | H11 | 64.8° | 67.3° |
| C13 | C11 | C12 | H12 | 175.1° | 172.8° |
| C11 | C13 | H13 | H14 | 120.0° | 120.0° |
| C11 | C13 | H13 | H15 | 120.0° | 120.0° |
| C11 | C13 | H14 | H15 | 120.0° | 119.9° |
| C8 | C7 | C6 | O2 | 45.9° | 0.0° |
| C8 | C7 | C6 | H5 | 120.6° | 120.0° |
| C8 | C7 | C6 | H6 | 120.6° | 120.0° |
| C8 | C7 | C6 | N1 | 136.0° | 180.0° |
| C8 | C7 | H5 | H6 | 118.0° | 120.0° |
| C7 | C8 | H7 | H8 | 118.6° | 120.1° |
| C7 | C8 | N2 | H17 | 102.0° | 0.0° |
| O2 | C6 | C7 | N1 | 178.1° | 180.0° |
| O2 | C6 | N1 | C5 | 33.0° | 0.0° |
| O2 | C6 | C7 | H5 | 166.5° | 119.9° |
| O2 | C6 | C7 | H6 | 74.7° | 120.0° |
| O2 | C6 | N1 | H16 | 147.0° | 180.0° |
| C7 | C6 | N1 | C5 | 145.1° | 180.0° |
| C6 | C7 | H5 | H6 | 118.1° | 120.0° |
| C6 | C7 | C8 | H7 | 157.7° | 60.0° |
| C6 | C7 | C8 | H8 | 83.1° | 60.1° |
| C7 | C6 | N1 | H16 | 34.9° | 0.0° |
| C35 | C34 | C33 | H44 | 180.0° | 179.5° |
| C34 | C35 | C30 | H45 | 180.0° | 179.5° |
| C35 | C34 | C33 | C32 | 0.6° | 0.2° |
| C34 | C35 | C30 | O18 | 178.2° | 179.8° |
| C34 | C35 | C30 | C31 | 0.2° | 0.5° |
| C35 | C34 | C33 | H43 | 179.4° | 179.8° |
| C33 | C34 | C35 | C30 | 0.3° | 0.5° |
| C34 | C33 | C32 | H43 | 180.0° | 180.0° |
| C34 | C33 | C32 | C31 | 0.4° | 0.0° |
| C34 | C33 | C32 | H42 | 179.7° | 180.0° |
| C33 | C34 | C35 | H45 | 179.7° | 180.0° |
| C6 | N1 | C5 | H16 | 180.0° | 180.0° |
| C6 | N1 | C5 | C4 | 67.7° | 180.0° |
| C6 | N1 | C5 | H4 | 171.3° | 60.0° |
| N1 | C6 | C7 | H5 | 15.3° | 60.0° |
| N1 | C6 | C7 | H6 | 103.4° | 60.0° |
| C6 | N1 | C5 | H48 | 53.3° | 60.0° |
| C35 | C30 | O18 | C31 | 178.0° | 179.7° |
| C35 | C30 | O18 | C29 | 138.5° | 102.3° |
| C35 | C30 | C31 | C32 | 0.4° | 0.2° |
| C35 | C30 | C31 | H41 | 179.6° | 179.8° |
| C30 | C35 | C34 | H44 | 179.7° | 180.0° |
| C33 | C32 | C31 | C30 | 0.1° | 0.0° |
| C33 | C32 | C31 | H42 | 180.0° | 180.0° |
| C33 | C32 | C31 | H41 | 179.9° | 180.0° |
| C32 | C33 | C34 | H44 | 179.4° | 179.8° |
| N1 | C5 | C4 | H4 | 121.0° | 120.1° |
| N1 | C5 | C4 | H48 | 121.0° | 120.0° |
| N1 | C5 | C4 | S1 | 163.5° | 180.0° |
| N1 | C5 | C4 | H1 | 42.5° | 60.0° |
| N1 | C5 | H4 | H48 | 116.9° | 120.0° |
| N1 | C5 | C4 | H47 | 75.5° | 60.0° |
| C5 | C4 | S1 | H1 | 121.0° | 120.0° |
| C5 | C4 | S1 | H47 | 121.0° | 120.0° |
| C5 | C4 | S1 | C3 | 56.5° | 180.0° |
| C5 | C4 | H1 | H47 | 116.8° | 120.0° |
| C4 | C5 | H4 | H48 | 116.9° | 120.0° |
| C4 | C5 | N1 | H16 | 112.3° | 0.0° |
| C4 | S1 | C3 | C2 | 125.3° | 180.0° |
| C4 | S1 | C3 | O1 | 54.0° | 0.0° |
| S1 | C4 | H1 | H47 | 116.8° | 120.0° |
| S1 | C4 | C5 | H4 | 75.5° | 59.9° |
| S1 | C4 | C5 | H48 | 42.5° | 60.0° |
| C30 | O18 | C29 | C28 | 37.8° | 5.2° |
| O18 | C30 | C31 | C32 | 178.4° | 180.0° |
| C30 | O18 | C29 | C36 | 140.3° | 174.5° |
| O18 | C30 | C31 | H41 | 1.6° | 0.0° |
| O18 | C30 | C35 | H45 | 1.8° | 0.3° |
| C31 | C30 | O18 | C29 | 39.5° | 78.0° |
| C30 | C31 | C32 | H41 | 180.0° | 180.0° |
| C30 | C31 | C32 | H42 | 179.9° | 180.0° |
| C31 | C30 | C35 | H45 | 179.8° | 180.0° |
| C27 | C28 | C29 | H40 | 180.0° | 179.9° |
| C27 | C28 | C29 | O18 | 177.6° | 179.9° |
| C28 | C27 | C26 | H39 | 180.0° | 180.0° |
| C27 | C28 | C29 | C36 | 0.5° | 0.2° |
| C28 | C27 | C26 | C25 | 0.5° | 0.0° |
| C28 | C27 | C26 | H38 | 179.5° | 179.9° |
| C28 | C29 | O18 | C36 | 178.1° | 179.7° |
| C29 | C28 | C27 | C26 | 0.5° | 0.0° |
| C28 | C29 | C36 | C25 | 0.6° | 0.6° |
| C29 | C28 | C27 | H39 | 179.5° | 180.0° |
| C28 | C29 | C36 | H46 | 179.5° | 180.0° |
| O18 | C29 | C36 | C25 | 177.5° | 179.7° |
| O18 | C29 | C28 | H40 | 2.4° | 0.0° |
| O18 | C29 | C36 | H46 | 2.5° | 0.3° |
| C27 | C26 | C25 | H38 | 180.0° | 179.9° |
| C27 | C26 | C25 | C36 | 0.5° | 0.3° |
| C27 | C26 | C25 | C2 | 178.0° | 179.9° |
| C26 | C27 | C28 | H40 | 179.5° | 180.0° |
| C31 | C32 | C33 | H43 | 179.6° | 179.9° |
| C29 | C36 | C25 | C26 | 0.6° | 0.6° |
| C29 | C36 | C25 | H46 | 180.0° | 179.4° |
| C29 | C36 | C25 | C2 | 178.0° | 179.8° |
| C36 | C29 | C28 | H40 | 179.5° | 179.7° |
| S1 | C3 | C2 | C25 | 3.6° | 180.0° |
| S1 | C3 | C2 | O1 | 179.4° | 180.0° |
| S1 | C3 | C2 | C1 | 137.4° | 60.0° |
| C3 | S1 | C4 | H1 | 177.6° | 60.0° |
| S1 | C3 | C2 | H21 | 110.6° | 59.9° |
| C3 | S1 | C4 | H47 | 64.5° | 60.0° |
| C26 | C25 | C36 | C2 | 177.5° | 179.6° |
| C26 | C25 | C2 | C3 | 59.4° | 59.9° |
| C26 | C25 | C2 | C1 | 69.8° | 60.1° |
| C26 | C25 | C2 | H21 | 173.4° | 180.0° |
| C25 | C26 | C27 | H39 | 179.5° | 179.9° |
| C26 | C25 | C36 | H46 | 179.5° | 180.0° |
| C36 | C25 | C2 | C3 | 118.1° | 119.7° |
| C36 | C25 | C2 | C1 | 112.8° | 120.3° |
| C36 | C25 | C2 | H21 | 4.0° | 0.4° |
| C36 | C25 | C26 | H38 | 179.4° | 179.7° |
| C25 | C2 | C3 | C1 | 133.8° | 120.0° |
| C25 | C2 | C3 | H21 | 114.1° | 120.1° |
| C25 | C2 | C3 | O1 | 177.0° | 0.1° |
| C25 | C2 | C1 | H21 | 116.8° | 120.0° |
| C25 | C2 | C1 | H18 | 180.0° | 60.0° |
| C25 | C2 | C1 | H19 | 60.0° | 180.0° |
| C25 | C2 | C1 | H20 | 60.0° | 60.0° |
| C2 | C25 | C26 | H38 | 2.0° | 0.1° |
| C2 | C25 | C36 | H46 | 2.0° | 0.4° |
| C3 | C2 | C1 | H21 | 111.9° | 120.0° |
| C3 | C2 | C1 | H18 | 48.7° | 180.0° |
| C3 | C2 | C1 | H19 | 71.3° | 60.0° |
| C3 | C2 | C1 | H20 | 168.7° | 60.0° |
| O1 | C3 | C2 | C1 | 43.2° | 120.1° |
| O1 | C3 | C2 | H21 | 68.8° | 120.0° |
| C2 | C1 | H18 | H19 | 120.0° | 120.1° |
| C2 | C1 | H18 | H20 | 120.0° | 120.0° |
| C2 | C1 | H19 | H20 | 120.0° | 120.0° |
| H1 | C4 | C5 | H4 | 163.5° | 60.1° |
| H1 | C4 | C5 | H48 | 78.5° | NaN° |
| H4 | C5 | N1 | H16 | 8.7° | 120.0° |
| H4 | C5 | C4 | H47 | 45.5° | 179.9° |
| H5 | C7 | C8 | H7 | 37.1° | 180.0° |
| H5 | C7 | C8 | H8 | 156.2° | 59.9° |
| H6 | C7 | C8 | H7 | 81.6° | 59.9° |
| H6 | C7 | C8 | H8 | 37.5° | 180.0° |
| H7 | C8 | N2 | H17 | 137.6° | 120.0° |
| H8 | C8 | N2 | H17 | 18.5° | 120.0° |
| H9 | C10 | O4 | H22 | 8.4° | 180.0° |
| H10 | C12 | H11 | H12 | 120.0° | 120.0° |
| H13 | C13 | H14 | H15 | 120.0° | 120.1° |
| H16 | N1 | C5 | H48 | 126.7° | 120.0° |
| H18 | C1 | H19 | H20 | 120.0° | 119.9° |
| H18 | C1 | C2 | H21 | 63.2° | 60.0° |
| H19 | C1 | C2 | H21 | 176.8° | 60.0° |
| H20 | C1 | C2 | H21 | 56.8° | 180.0° |
| H25 | C15 | C16 | H27 | 44.1° | 65.6° |
| H26 | C15 | C16 | H27 | 164.7° | 174.3° |
| H27 | C16 | C24 | H35 | 52.8° | 23.6° |
| H28 | C17 | C23 | H33 | 144.8° | 98.5° |
| H33 | C23 | O13 | H34 | 116.9° | 61.2° |
| H33 | C23 | C24 | H35 | 38.0° | 0.0° |
| H38 | C26 | C27 | H39 | 0.5° | 0.0° |
| H39 | C27 | C28 | H40 | 0.5° | 0.1° |
| H41 | C31 | C32 | H42 | 0.1° | 0.1° |
| H42 | C32 | C33 | H43 | 0.4° | 0.1° |
| H43 | C33 | C34 | H44 | 0.6° | 0.3° |
| H44 | C34 | C35 | H45 | 0.3° | 0.5° |
| H47 | C4 | C5 | H48 | 163.5° | 60.0° |
