PRD_000488
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| C1 | C3 | sing | 1.53Å | 1.57Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| C3 | O2 | sing | 1.45Å | 1.42Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | C4 | sing | 1.46Å | 1.51Å | |
| N2 | H5 | sing | 0.98Å | 1.00Å | |
| C4 | C5 | sing | 1.50Å | 1.56Å | |
| C4 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | H6 | sing | 1.10Å | 1.10Å | |
| C5 | O3 | doub | 1.22Å | 1.22Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | C7 | sing | 1.46Å | 1.53Å | |
| N3 | C9 | sing | 1.46Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.57Å | |
| C7 | C10 | sing | 1.50Å | 1.58Å | |
| C7 | H10 | sing | 1.10Å | 1.10Å | |
| C8 | S1 | sing | 1.81Å | 1.81Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.10Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | O4 | doub | 1.23Å | 1.22Å | |
| N4 | C11 | sing | 1.46Å | 1.51Å | |
| N4 | C12 | sing | 1.47Å | 1.52Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.60Å | |
| C12 | C16 | sing | 1.50Å | 1.57Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | O5 | doub | 1.21Å | 1.22Å | |
| N5 | C17 | sing | 1.46Å | 1.52Å | |
| N5 | H27 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.55Å | |
| C17 | C19 | sing | 1.53Å | 1.57Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | O6 | doub | 1.21Å | 1.21Å | |
| C19 | O7 | sing | 1.45Å | 1.42Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| N6 | C20 | sing | 1.46Å | 1.51Å | |
| N6 | H31 | sing | 0.99Å | 1.00Å | |
| C20 | C21 | sing | 1.50Å | 1.55Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| C20 | H32 | sing | 1.10Å | 1.10Å | |
| C21 | O8 | doub | 1.22Å | 1.22Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| N7 | C23 | sing | 1.46Å | 1.53Å | |
| N7 | C25 | sing | 1.46Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.57Å | |
| C23 | C26 | sing | 1.49Å | 1.59Å | |
| C23 | H36 | sing | 1.11Å | 1.10Å | |
| C24 | S2 | sing | 1.81Å | 1.81Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.10Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | O9 | doub | 1.23Å | 1.22Å | |
| N8 | C27 | sing | 1.46Å | 1.51Å | |
| N8 | C28 | sing | 1.48Å | 1.52Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.60Å | |
| C28 | C32 | sing | 1.51Å | 1.57Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C31 | sing | 1.53Å | 1.52Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C30 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C31 | H50 | sing | 1.09Å | 1.10Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C32 | O10 | doub | 1.21Å | 1.22Å | |
| N9 | C33 | doub | 1.32Å | 1.36Å | Aromatic |
| N9 | C39 | sing | 1.33Å | 1.35Å | Aromatic |
| C33 | C34 | sing | 1.40Å | 1.41Å | Aromatic |
| C33 | C41 | sing | 1.48Å | 1.48Å | |
| C34 | N10 | doub | 1.31Å | 1.36Å | Aromatic |
| C34 | H53 | sing | 1.08Å | 1.08Å | |
| N10 | C40 | sing | 1.34Å | 1.36Å | Aromatic |
| C35 | C36 | doub | 1.36Å | 1.41Å | Aromatic |
| C35 | C40 | sing | 1.41Å | 1.40Å | Aromatic |
| C35 | H54 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | sing | 1.39Å | 1.42Å | Aromatic |
| C36 | H55 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | doub | 1.36Å | 1.41Å | Aromatic |
| C37 | H56 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | sing | 1.41Å | 1.40Å | Aromatic |
| C38 | H57 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | doub | 1.42Å | 1.41Å | Aromatic |
| C41 | O11 | doub | 1.21Å | 1.24Å | |
| N11 | C42 | doub | 1.32Å | 1.36Å | Aromatic |
| N11 | C48 | sing | 1.33Å | 1.35Å | Aromatic |
| C42 | C43 | sing | 1.41Å | 1.41Å | Aromatic |
| C42 | C50 | sing | 1.48Å | 1.48Å | |
| C43 | N12 | doub | 1.31Å | 1.36Å | Aromatic |
| C43 | H58 | sing | 1.08Å | 1.08Å | |
| N12 | C49 | sing | 1.34Å | 1.36Å | Aromatic |
| C44 | C45 | doub | 1.36Å | 1.41Å | Aromatic |
| C44 | C49 | sing | 1.41Å | 1.40Å | Aromatic |
| C44 | H59 | sing | 1.08Å | 1.08Å | |
| C45 | C46 | sing | 1.39Å | 1.42Å | Aromatic |
| C45 | H60 | sing | 1.08Å | 1.08Å | |
| C46 | C47 | doub | 1.36Å | 1.41Å | Aromatic |
| C46 | H61 | sing | 1.08Å | 1.08Å | |
| C47 | C48 | sing | 1.41Å | 1.40Å | Aromatic |
| C47 | H62 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | doub | 1.42Å | 1.41Å | Aromatic |
| C50 | O12 | doub | 1.22Å | 1.24Å | |
| C2 | N2 | sing | 1.34Å | 1.30Å | |
| O2 | C32 | sing | 1.34Å | 1.33Å | |
| C5 | N3 | sing | 1.35Å | 1.32Å | |
| C10 | N4 | sing | 1.34Å | 1.33Å | |
| C16 | O7 | sing | 1.34Å | 1.33Å | |
| C18 | N6 | sing | 1.35Å | 1.30Å | |
| C21 | N7 | sing | 1.35Å | 1.33Å | |
| C26 | N8 | sing | 1.33Å | 1.33Å | |
| S1 | S2 | sing | 2.05Å | 2.02Å | |
| N1 | C41 | sing | 1.35Å | 1.33Å | |
| N5 | C50 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 118.7° | 120.0° |
| N1 | C1 | C2 | 117.7° | 109.2° |
| N1 | C1 | C3 | 107.8° | 109.6° |
| N1 | C1 | H2 | 107.6° | 109.3° |
| C1 | N1 | C41 | 122.7° | 120.0° |
| H1 | N1 | C41 | 118.7° | 120.0° |
| C2 | C1 | C3 | 108.9° | 109.6° |
| C2 | C1 | H2 | 107.3° | 109.5° |
| C1 | C2 | O1 | 120.0° | 118.9° |
| C1 | C2 | N2 | 117.8° | 119.3° |
| C3 | C1 | H2 | 107.0° | 109.7° |
| C1 | C3 | O2 | 106.4° | 109.9° |
| C1 | C3 | H3 | 110.3° | 109.3° |
| C1 | C3 | H4 | 110.2° | 109.3° |
| O1 | C2 | N2 | 122.2° | 121.7° |
| O2 | C3 | H3 | 110.2° | 109.6° |
| O2 | C3 | H4 | 110.2° | 109.5° |
| C3 | O2 | C32 | 127.8° | 117.3° |
| H3 | C3 | H4 | 109.5° | 109.1° |
| C4 | N2 | H5 | 120.1° | 119.1° |
| N2 | C4 | C5 | 109.8° | 111.5° |
| N2 | C4 | C6 | 106.7° | 111.6° |
| N2 | C4 | H6 | 109.7° | 108.2° |
| C4 | N2 | C2 | 119.8° | 123.2° |
| H5 | N2 | C2 | 120.1° | 117.6° |
| C5 | C4 | C6 | 112.3° | 109.6° |
| C5 | C4 | H6 | 109.0° | 108.0° |
| C4 | C5 | O3 | 118.4° | 118.3° |
| C4 | C5 | N3 | 116.8° | 123.9° |
| C6 | C4 | H6 | 109.2° | 107.9° |
| C4 | C6 | H7 | 109.5° | 109.5° |
| C4 | C6 | H8 | 109.5° | 109.4° |
| C4 | C6 | H9 | 109.4° | 109.5° |
| O3 | C5 | N3 | 124.8° | 117.8° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H9 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| C7 | N3 | C9 | 107.7° | 120.5° |
| N3 | C7 | C8 | 102.9° | 112.4° |
| N3 | C7 | C10 | 117.4° | 112.2° |
| N3 | C7 | H10 | 107.8° | 107.2° |
| C7 | N3 | C5 | 119.3° | 119.0° |
| N3 | C9 | H13 | 109.5° | 109.4° |
| N3 | C9 | H14 | 109.5° | 109.5° |
| N3 | C9 | H15 | 109.5° | 109.5° |
| C9 | N3 | C5 | 128.1° | 120.5° |
| C8 | C7 | C10 | 113.8° | 110.2° |
| C8 | C7 | H10 | 107.3° | 106.8° |
| C7 | C8 | S1 | 121.9° | 111.6° |
| C7 | C8 | H11 | 106.3° | 110.3° |
| C7 | C8 | H12 | 106.3° | 108.4° |
| C10 | C7 | H10 | 107.1° | 107.8° |
| C7 | C10 | O4 | 121.6° | 117.1° |
| C7 | C10 | N4 | 117.0° | 126.1° |
| S1 | C8 | H11 | 106.3° | 110.5° |
| S1 | C8 | H12 | 106.3° | 108.5° |
| C8 | S1 | S2 | 103.0° | 103.0° |
| H11 | C8 | H12 | 109.5° | 107.4° |
| H13 | C9 | H14 | 109.4° | 109.5° |
| H13 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| O4 | C10 | N4 | 121.4° | 116.8° |
| C11 | N4 | C12 | 110.8° | 118.1° |
| N4 | C11 | H16 | 109.5° | 109.5° |
| N4 | C11 | H17 | 109.5° | 109.5° |
| N4 | C11 | H18 | 109.5° | 109.4° |
| C11 | N4 | C10 | 126.4° | 123.0° |
| N4 | C12 | C13 | 109.5° | 109.5° |
| N4 | C12 | C16 | 114.7° | 110.0° |
| N4 | C12 | H19 | 108.0° | 108.8° |
| C12 | N4 | C10 | 119.8° | 118.9° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H18 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.4° | 109.4° |
| C13 | C12 | C16 | 109.8° | 109.3° |
| C13 | C12 | H19 | 107.1° | 109.6° |
| C12 | C13 | C14 | 110.6° | 109.4° |
| C12 | C13 | C15 | 113.6° | 109.5° |
| C12 | C13 | H20 | 108.9° | 109.4° |
| C16 | C12 | H19 | 107.5° | 109.6° |
| C12 | C16 | O5 | 124.1° | 119.2° |
| C12 | C16 | O7 | 115.0° | 121.1° |
| C14 | C13 | C15 | 104.0° | 109.5° |
| C14 | C13 | H20 | 109.8° | 109.5° |
| C13 | C14 | H21 | 109.5° | 109.5° |
| C13 | C14 | H22 | 109.5° | 109.5° |
| C13 | C14 | H23 | 109.5° | 109.5° |
| C15 | C13 | H20 | 109.8° | 109.5° |
| C13 | C15 | H24 | 109.5° | 109.5° |
| C13 | C15 | H25 | 109.5° | 109.5° |
| C13 | C15 | H26 | 109.4° | 109.5° |
| H21 | C14 | H22 | 109.4° | 109.4° |
| H21 | C14 | H23 | 109.5° | 109.4° |
| H22 | C14 | H23 | 109.5° | 109.4° |
| H24 | C15 | H25 | 109.5° | 109.4° |
| H24 | C15 | H26 | 109.4° | 109.5° |
| H25 | C15 | H26 | 109.5° | 109.5° |
| O5 | C16 | O7 | 120.9° | 119.7° |
| C17 | N5 | H27 | 118.2° | 120.0° |
| N5 | C17 | C18 | 118.5° | 109.1° |
| N5 | C17 | C19 | 107.0° | 109.9° |
| N5 | C17 | H28 | 107.5° | 109.3° |
| C17 | N5 | C50 | 123.5° | 120.0° |
| H27 | N5 | C50 | 118.3° | 120.0° |
| C18 | C17 | C19 | 109.4° | 109.7° |
| C18 | C17 | H28 | 107.1° | 109.2° |
| C17 | C18 | O6 | 120.0° | 118.9° |
| C17 | C18 | N6 | 118.2° | 118.9° |
| C19 | C17 | H28 | 106.9° | 109.6° |
| C17 | C19 | O7 | 106.2° | 110.1° |
| C17 | C19 | H29 | 110.3° | 109.3° |
| C17 | C19 | H30 | 110.3° | 109.3° |
| O6 | C18 | N6 | 121.9° | 122.2° |
| O7 | C19 | H29 | 110.3° | 109.6° |
| O7 | C19 | H30 | 110.3° | 109.5° |
| C19 | O7 | C16 | 137.6° | 117.0° |
| H29 | C19 | H30 | 109.5° | 108.9° |
| C20 | N6 | H31 | 120.0° | 118.9° |
| N6 | C20 | C21 | 112.9° | 111.6° |
| N6 | C20 | C22 | 105.5° | 111.7° |
| N6 | C20 | H32 | 108.9° | 108.4° |
| C20 | N6 | C18 | 119.9° | 123.7° |
| H31 | N6 | C18 | 120.0° | 117.4° |
| C21 | C20 | C22 | 112.5° | 109.2° |
| C21 | C20 | H32 | 108.3° | 107.9° |
| C20 | C21 | O8 | 118.7° | 118.0° |
| C20 | C21 | N7 | 115.8° | 124.1° |
| C22 | C20 | H32 | 108.6° | 107.9° |
| C20 | C22 | H33 | 109.5° | 109.5° |
| C20 | C22 | H34 | 109.5° | 109.4° |
| C20 | C22 | H35 | 109.5° | 109.5° |
| O8 | C21 | N7 | 125.5° | 117.9° |
| H33 | C22 | H34 | 109.5° | 109.5° |
| H33 | C22 | H35 | 109.5° | 109.5° |
| H34 | C22 | H35 | 109.5° | 109.5° |
| C23 | N7 | C25 | 105.4° | 120.7° |
| N7 | C23 | C24 | 102.0° | 111.4° |
| N7 | C23 | C26 | 119.5° | 112.9° |
| N7 | C23 | H36 | 107.3° | 106.8° |
| C23 | N7 | C21 | 120.1° | 118.7° |
| N7 | C25 | H39 | 109.5° | 109.5° |
| N7 | C25 | H40 | 109.4° | 109.4° |
| N7 | C25 | H41 | 109.5° | 109.5° |
| C25 | N7 | C21 | 128.0° | 120.7° |
| C24 | C23 | C26 | 113.9° | 111.2° |
| C24 | C23 | H36 | 106.8° | 106.7° |
| C23 | C24 | S2 | 122.1° | 110.9° |
| C23 | C24 | H37 | 106.2° | 110.3° |
| C23 | C24 | H38 | 106.2° | 108.7° |
| C26 | C23 | H36 | 106.6° | 107.6° |
| C23 | C26 | O9 | 121.6° | 116.5° |
| C23 | C26 | N8 | 117.2° | 127.7° |
| S2 | C24 | H37 | 106.2° | 110.2° |
| S2 | C24 | H38 | 106.2° | 108.6° |
| C24 | S2 | S1 | 102.4° | 103.0° |
| H37 | C24 | H38 | 109.5° | 108.0° |
| H39 | C25 | H40 | 109.5° | 109.5° |
| H39 | C25 | H41 | 109.5° | 109.5° |
| H40 | C25 | H41 | 109.5° | 109.4° |
| O9 | C26 | N8 | 121.1° | 115.8° |
| C27 | N8 | C28 | 111.7° | 117.7° |
| N8 | C27 | H42 | 109.5° | 109.5° |
| N8 | C27 | H43 | 109.5° | 109.4° |
| N8 | C27 | H44 | 109.4° | 109.5° |
| C27 | N8 | C26 | 125.3° | 123.4° |
| N8 | C28 | C29 | 109.9° | 109.8° |
| N8 | C28 | C32 | 113.6° | 110.1° |
| N8 | C28 | H45 | 108.3° | 108.7° |
| C28 | N8 | C26 | 120.3° | 118.9° |
| H42 | C27 | H43 | 109.5° | 109.4° |
| H42 | C27 | H44 | 109.4° | 109.5° |
| H43 | C27 | H44 | 109.5° | 109.5° |
| C29 | C28 | C32 | 109.4° | 109.4° |
| C29 | C28 | H45 | 107.5° | 109.5° |
| C28 | C29 | C30 | 111.3° | 109.5° |
| C28 | C29 | C31 | 112.4° | 109.5° |
| C28 | C29 | H46 | 108.7° | 109.4° |
| C32 | C28 | H45 | 107.9° | 109.3° |
| C28 | C32 | O10 | 123.9° | 119.4° |
| C28 | C32 | O2 | 115.0° | 120.8° |
| C30 | C29 | C31 | 105.0° | 109.5° |
| C30 | C29 | H46 | 109.6° | 109.5° |
| C29 | C30 | H47 | 109.5° | 109.4° |
| C29 | C30 | H48 | 109.4° | 109.5° |
| C29 | C30 | H49 | 109.5° | 109.4° |
| C31 | C29 | H46 | 109.7° | 109.5° |
| C29 | C31 | H50 | 109.5° | 109.5° |
| C29 | C31 | H51 | 109.5° | 109.4° |
| C29 | C31 | H52 | 109.4° | 109.4° |
| H47 | C30 | H48 | 109.5° | 109.5° |
| H47 | C30 | H49 | 109.5° | 109.5° |
| H48 | C30 | H49 | 109.5° | 109.5° |
| H50 | C31 | H51 | 109.5° | 109.5° |
| H50 | C31 | H52 | 109.5° | 109.5° |
| H51 | C31 | H52 | 109.5° | 109.5° |
| O10 | C32 | O2 | 121.1° | 119.8° |
| C33 | N9 | C39 | 119.0° | 119.7° |
| N9 | C33 | C34 | 120.2° | 120.5° |
| N9 | C33 | C41 | 119.4° | 119.7° |
| N9 | C39 | C38 | 119.6° | 121.1° |
| N9 | C39 | C40 | 120.7° | 119.7° |
| C34 | C33 | C41 | 120.4° | 119.7° |
| C33 | C34 | N10 | 120.8° | 120.6° |
| C33 | C34 | H53 | 119.6° | 119.8° |
| C33 | C41 | O11 | 119.7° | 120.0° |
| C33 | C41 | N1 | 118.9° | 120.0° |
| N10 | C34 | H53 | 119.6° | 119.7° |
| C34 | N10 | C40 | 118.7° | 119.8° |
| N10 | C40 | C35 | 118.5° | 120.9° |
| N10 | C40 | C39 | 120.6° | 119.8° |
| C36 | C35 | C40 | 119.2° | 119.7° |
| C36 | C35 | H54 | 120.4° | 120.1° |
| C35 | C36 | C37 | 120.8° | 121.1° |
| C35 | C36 | H55 | 119.6° | 119.5° |
| C40 | C35 | H54 | 120.4° | 120.2° |
| C35 | C40 | C39 | 120.9° | 119.3° |
| C37 | C36 | H55 | 119.6° | 119.5° |
| C36 | C37 | C38 | 119.0° | 120.9° |
| C36 | C37 | H56 | 120.5° | 119.5° |
| C38 | C37 | H56 | 120.5° | 119.5° |
| C37 | C38 | C39 | 120.5° | 119.7° |
| C37 | C38 | H57 | 119.8° | 120.2° |
| C39 | C38 | H57 | 119.8° | 120.1° |
| C38 | C39 | C40 | 119.7° | 119.2° |
| O11 | C41 | N1 | 121.4° | 120.0° |
| C42 | N11 | C48 | 119.1° | 119.7° |
| N11 | C42 | C43 | 120.3° | 120.5° |
| N11 | C42 | C50 | 119.0° | 119.7° |
| N11 | C48 | C47 | 119.7° | 121.0° |
| N11 | C48 | C49 | 120.6° | 119.7° |
| C43 | C42 | C50 | 120.7° | 119.8° |
| C42 | C43 | N12 | 120.7° | 120.5° |
| C42 | C43 | H58 | 119.7° | 119.7° |
| C42 | C50 | O12 | 120.1° | 120.0° |
| C42 | C50 | N5 | 117.9° | 120.0° |
| N12 | C43 | H58 | 119.6° | 119.7° |
| C43 | N12 | C49 | 118.7° | 119.8° |
| N12 | C49 | C44 | 118.5° | 121.0° |
| N12 | C49 | C48 | 120.6° | 119.7° |
| C45 | C44 | C49 | 119.2° | 119.7° |
| C45 | C44 | H59 | 120.4° | 120.1° |
| C44 | C45 | C46 | 120.8° | 121.0° |
| C44 | C45 | H60 | 119.6° | 119.5° |
| C49 | C44 | H59 | 120.4° | 120.2° |
| C44 | C49 | C48 | 120.9° | 119.3° |
| C46 | C45 | H60 | 119.6° | 119.5° |
| C45 | C46 | C47 | 118.9° | 121.0° |
| C45 | C46 | H61 | 120.6° | 119.5° |
| C47 | C46 | H61 | 120.6° | 119.5° |
| C46 | C47 | C48 | 120.6° | 119.6° |
| C46 | C47 | H62 | 119.7° | 120.1° |
| C48 | C47 | H62 | 119.7° | 120.2° |
| C47 | C48 | C49 | 119.7° | 119.3° |
| O12 | C50 | N5 | 122.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C41 | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 123.1° | 120.1° |
| N1 | C1 | C2 | H2 | 121.5° | 119.6° |
| N1 | C1 | C3 | H2 | 115.5° | 120.0° |
| N1 | C1 | C2 | O1 | 157.9° | 61.5° |
| N1 | C1 | C3 | O2 | 54.5° | 175.1° |
| N1 | C1 | C3 | H3 | 65.0° | 64.5° |
| N1 | C1 | C3 | H4 | 174.0° | 54.9° |
| C1 | N1 | C41 | C33 | 179.8° | 180.0° |
| C1 | N1 | C41 | O11 | 0.1° | 0.0° |
| N1 | C1 | C2 | N2 | 22.6° | 116.8° |
| H1 | N1 | C1 | C2 | 67.0° | 95.1° |
| H1 | N1 | C1 | C3 | 56.6° | 25.0° |
| H1 | N1 | C1 | H2 | 171.7° | 145.2° |
| H1 | N1 | C41 | C33 | 0.2° | 0.3° |
| H1 | N1 | C41 | O11 | 179.8° | 179.7° |
| C2 | C1 | C3 | H2 | 115.7° | 120.2° |
| C1 | C2 | O1 | N2 | 179.4° | 178.2° |
| C2 | C1 | C3 | O2 | 74.3° | 65.1° |
| C2 | C1 | C3 | H3 | 166.2° | 55.3° |
| C2 | C1 | C3 | H4 | 45.2° | 174.7° |
| C1 | C2 | N2 | C4 | 179.8° | 170.6° |
| C1 | C2 | N2 | H5 | 0.3° | 11.8° |
| C2 | C1 | N1 | C41 | 113.0° | 85.2° |
| C3 | C1 | C2 | O1 | 34.9° | 58.6° |
| C1 | C3 | O2 | H3 | 119.5° | 120.2° |
| C1 | C3 | O2 | H4 | 119.5° | 120.1° |
| C1 | C3 | H3 | H4 | 121.4° | 119.5° |
| C3 | C1 | C2 | N2 | 145.7° | 123.2° |
| C1 | C3 | O2 | C32 | 93.2° | 136.4° |
| C3 | C1 | N1 | C41 | 123.4° | 154.7° |
| H2 | C1 | C2 | O1 | 80.6° | 178.9° |
| H2 | C1 | C3 | O2 | 170.1° | 55.1° |
| H2 | C1 | C3 | H3 | 50.6° | 175.6° |
| H2 | C1 | C3 | H4 | 70.4° | 65.1° |
| H2 | C1 | C2 | N2 | 98.8° | 2.8° |
| H2 | C1 | N1 | C41 | 8.3° | 34.5° |
| O1 | C2 | N2 | C4 | 0.8° | 11.2° |
| O1 | C2 | N2 | H5 | 179.1° | 166.4° |
| O2 | C3 | H3 | H4 | 121.4° | 119.9° |
| C3 | O2 | C32 | C28 | 161.0° | 174.3° |
| C3 | O2 | C32 | O10 | 19.7° | 5.2° |
| H3 | C3 | O2 | C32 | 26.3° | 103.3° |
| H4 | C3 | O2 | C32 | 147.3° | 16.3° |
| C4 | N2 | H5 | C2 | 180.0° | 177.7° |
| N2 | C4 | C5 | C6 | 118.5° | 124.0° |
| N2 | C4 | C5 | H6 | 120.2° | 118.7° |
| N2 | C4 | C6 | H6 | 118.6° | 118.7° |
| N2 | C4 | C5 | O3 | 20.5° | 126.9° |
| N2 | C4 | C6 | H7 | 180.0° | 60.0° |
| N2 | C4 | C6 | H8 | 60.0° | 180.0° |
| N2 | C4 | C6 | H9 | 60.0° | 60.0° |
| N2 | C4 | C5 | N3 | 160.2° | 53.4° |
| H5 | N2 | C4 | C5 | 90.4° | 13.1° |
| H5 | N2 | C4 | C6 | 31.6° | 136.0° |
| H5 | N2 | C4 | H6 | 149.8° | 105.5° |
| C5 | C4 | C6 | H6 | 121.1° | 117.3° |
| C4 | C5 | O3 | N3 | 179.2° | 179.7° |
| C5 | C4 | C6 | H7 | 59.6° | 63.9° |
| C5 | C4 | C6 | H8 | 179.7° | 56.1° |
| C5 | C4 | C6 | H9 | 60.4° | 176.0° |
| C4 | C5 | N3 | C7 | 179.2° | 175.5° |
| C4 | C5 | N3 | C9 | 28.8° | 4.4° |
| C5 | C4 | N2 | C2 | 89.6° | 169.3° |
| C6 | C4 | C5 | O3 | 98.1° | 109.1° |
| C4 | C6 | H7 | H8 | 120.0° | 120.0° |
| C4 | C6 | H7 | H9 | 120.0° | 120.0° |
| C4 | C6 | H8 | H9 | 120.0° | 120.0° |
| C6 | C4 | N2 | C2 | 148.4° | 46.4° |
| C6 | C4 | C5 | N3 | 81.2° | 70.6° |
| H6 | C4 | C5 | O3 | 140.7° | 8.2° |
| H6 | C4 | C6 | H7 | 61.5° | 178.7° |
| H6 | C4 | C6 | H8 | 58.6° | 61.3° |
| H6 | C4 | C6 | H9 | 178.5° | 58.7° |
| H6 | C4 | N2 | C2 | 30.2° | 72.1° |
| H6 | C4 | C5 | N3 | 40.0° | 172.2° |
| O3 | C5 | N3 | C7 | 1.6° | 4.1° |
| O3 | C5 | N3 | C9 | 150.4° | 176.0° |
| H7 | C6 | H8 | H9 | 120.0° | 120.0° |
| C7 | N3 | C9 | C5 | 154.5° | 179.9° |
| N3 | C7 | C8 | C10 | 128.1° | 125.9° |
| N3 | C7 | C8 | H10 | 113.6° | 117.3° |
| N3 | C7 | C10 | H10 | 121.3° | 117.8° |
| N3 | C7 | C8 | S1 | 162.8° | 50.6° |
| N3 | C7 | C8 | H11 | 41.1° | 72.7° |
| N3 | C7 | C8 | H12 | 75.5° | 170.0° |
| C7 | N3 | C9 | H13 | 180.0° | 155.3° |
| C7 | N3 | C9 | H14 | 60.0° | 35.3° |
| C7 | N3 | C9 | H15 | 60.0° | 84.7° |
| N3 | C7 | C10 | O4 | 110.5° | 107.9° |
| N3 | C7 | C10 | N4 | 68.9° | 71.7° |
| C9 | N3 | C7 | C8 | 90.0° | 23.8° |
| C9 | N3 | C7 | C10 | 35.8° | 101.0° |
| C9 | N3 | C7 | H10 | 156.8° | 140.8° |
| N3 | C9 | H13 | H14 | 120.0° | 120.0° |
| N3 | C9 | H13 | H15 | 120.0° | 120.0° |
| N3 | C9 | H14 | H15 | 120.0° | 120.0° |
| C8 | C7 | C10 | H10 | 118.4° | 116.2° |
| C7 | C8 | S1 | H11 | 121.7° | 123.1° |
| C7 | C8 | S1 | H12 | 121.7° | 119.4° |
| C7 | C8 | H11 | H12 | 114.4° | 118.0° |
| C8 | C7 | C10 | O4 | 9.8° | 126.1° |
| C8 | C7 | N3 | C5 | 112.8° | 156.1° |
| C8 | C7 | C10 | N4 | 170.8° | 54.3° |
| C7 | C8 | S1 | S2 | 102.1° | 150.1° |
| C10 | C7 | C8 | S1 | 69.1° | 176.5° |
| C10 | C7 | C8 | H11 | 169.2° | 53.2° |
| C10 | C7 | C8 | H12 | 52.6° | 64.1° |
| C7 | C10 | O4 | N4 | 179.4° | 179.6° |
| C7 | C10 | N4 | C11 | 21.3° | 50.8° |
| C7 | C10 | N4 | C12 | 179.7° | 128.9° |
| C10 | C7 | N3 | C5 | 121.3° | 79.1° |
| H10 | C7 | C8 | S1 | 49.2° | 66.7° |
| H10 | C7 | C8 | H11 | 72.5° | 170.1° |
| H10 | C7 | C8 | H12 | 170.9° | 52.8° |
| H10 | C7 | C10 | O4 | 128.2° | 9.9° |
| H10 | C7 | N3 | C5 | 0.4° | 39.1° |
| H10 | C7 | C10 | N4 | 52.4° | 170.5° |
| S1 | C8 | H11 | H12 | 114.4° | 118.1° |
| C8 | S1 | S2 | C24 | 101.3° | 105.5° |
| H11 | C8 | S1 | S2 | 19.6° | 27.0° |
| H12 | C8 | S1 | S2 | 136.2° | 90.4° |
| H13 | C9 | H14 | H15 | 120.0° | 120.0° |
| H13 | C9 | N3 | C5 | 25.5° | 24.8° |
| H14 | C9 | N3 | C5 | 94.5° | 144.8° |
| H15 | C9 | N3 | C5 | 145.5° | 95.2° |
| O4 | C10 | N4 | C11 | 159.3° | 128.7° |
| O4 | C10 | N4 | C12 | 0.9° | 51.5° |
| C11 | N4 | C12 | C10 | 161.6° | 179.8° |
| N4 | C11 | H16 | H17 | 120.0° | 120.0° |
| N4 | C11 | H16 | H18 | 120.0° | 120.0° |
| N4 | C11 | H17 | H18 | 120.0° | 119.9° |
| C11 | N4 | C12 | C13 | 89.9° | 121.6° |
| C11 | N4 | C12 | C16 | 34.1° | 1.4° |
| C11 | N4 | C12 | H19 | 153.8° | 118.6° |
| C12 | N4 | C11 | H16 | 180.0° | 175.1° |
| C12 | N4 | C11 | H17 | 60.0° | 55.0° |
| C12 | N4 | C11 | H18 | 60.0° | 64.9° |
| N4 | C12 | C13 | C16 | 126.7° | 120.6° |
| N4 | C12 | C13 | H19 | 116.9° | 119.3° |
| N4 | C12 | C16 | H19 | 120.1° | 119.5° |
| N4 | C12 | C13 | C14 | 76.2° | 174.1° |
| N4 | C12 | C13 | C15 | 40.4° | 65.9° |
| N4 | C12 | C13 | H20 | 163.1° | 54.1° |
| N4 | C12 | C16 | O5 | 110.7° | 95.0° |
| N4 | C12 | C16 | O7 | 68.7° | 85.6° |
| H16 | C11 | H17 | H18 | 120.0° | 120.0° |
| H16 | C11 | N4 | C10 | 19.9° | 5.1° |
| H17 | C11 | N4 | C10 | 100.1° | 125.2° |
| H18 | C11 | N4 | C10 | 140.0° | 114.9° |
| C13 | C12 | C16 | H19 | 116.1° | 120.2° |
| C12 | C13 | C14 | C15 | 122.4° | 120.0° |
| C12 | C13 | C14 | H20 | 120.2° | 120.0° |
| C12 | C13 | C15 | H20 | 122.2° | 120.0° |
| C12 | C13 | C14 | H21 | 180.0° | 60.0° |
| C12 | C13 | C14 | H22 | 60.0° | 180.0° |
| C12 | C13 | C14 | H23 | 60.0° | 60.0° |
| C12 | C13 | C15 | H24 | 180.0° | 67.3° |
| C12 | C13 | C15 | H25 | 60.0° | 172.7° |
| C12 | C13 | C15 | H26 | 60.0° | 52.7° |
| C13 | C12 | C16 | O5 | 13.1° | 144.7° |
| C13 | C12 | N4 | C10 | 108.6° | 58.2° |
| C13 | C12 | C16 | O7 | 167.5° | 34.7° |
| C16 | C12 | C13 | C14 | 157.1° | 53.5° |
| C16 | C12 | C13 | C15 | 86.4° | 173.5° |
| C16 | C12 | C13 | H20 | 36.4° | 66.5° |
| C12 | C16 | O5 | O7 | 179.3° | 179.4° |
| C12 | C16 | O7 | C19 | 161.8° | 171.8° |
| C16 | C12 | N4 | C10 | 127.5° | 178.4° |
| H19 | C12 | C13 | C14 | 40.7° | 66.6° |
| H19 | C12 | C13 | C15 | 157.2° | 53.3° |
| H19 | C12 | C13 | H20 | 80.0° | 173.4° |
| H19 | C12 | C16 | O5 | 129.2° | 24.6° |
| H19 | C12 | N4 | C10 | 7.7° | 61.6° |
| H19 | C12 | C16 | O7 | 51.4° | 154.8° |
| C14 | C13 | C15 | H20 | 117.4° | 120.1° |
| C13 | C14 | H21 | H22 | 120.0° | 120.0° |
| C13 | C14 | H21 | H23 | 120.0° | 120.1° |
| C13 | C14 | H22 | H23 | 120.0° | 120.0° |
| C14 | C13 | C15 | H24 | 59.7° | 172.7° |
| C14 | C13 | C15 | H25 | 60.3° | 52.8° |
| C14 | C13 | C15 | H26 | 179.7° | 67.2° |
| C15 | C13 | C14 | H21 | 57.6° | 60.0° |
| C15 | C13 | C14 | H22 | 177.6° | 60.0° |
| C15 | C13 | C14 | H23 | 62.4° | 180.0° |
| C13 | C15 | H24 | H25 | 120.0° | 120.0° |
| C13 | C15 | H24 | H26 | 120.0° | 120.0° |
| C13 | C15 | H25 | H26 | 120.0° | 120.0° |
| H20 | C13 | C14 | H21 | 59.8° | 179.9° |
| H20 | C13 | C14 | H22 | 60.1° | 60.1° |
| H20 | C13 | C14 | H23 | 179.8° | 59.9° |
| H20 | C13 | C15 | H24 | 57.8° | 52.7° |
| H20 | C13 | C15 | H25 | 177.8° | 67.3° |
| H20 | C13 | C15 | H26 | 62.2° | 172.7° |
| H21 | C14 | H22 | H23 | 120.0° | 119.9° |
| H24 | C15 | H25 | H26 | 120.0° | 120.0° |
| O5 | C16 | O7 | C19 | 18.8° | 7.6° |
| C17 | N5 | H27 | C50 | 180.0° | 179.9° |
| N5 | C17 | C18 | C19 | 123.0° | 120.4° |
| N5 | C17 | C18 | H28 | 121.6° | 119.4° |
| N5 | C17 | C19 | H28 | 114.9° | 120.1° |
| N5 | C17 | C18 | O6 | 155.9° | 67.0° |
| N5 | C17 | C19 | O7 | 53.8° | 179.9° |
| N5 | C17 | C19 | H29 | 65.6° | 59.7° |
| N5 | C17 | C19 | H30 | 173.3° | 59.5° |
| C17 | N5 | C50 | C42 | 179.7° | 180.0° |
| C17 | N5 | C50 | O12 | 0.0° | 0.1° |
| N5 | C17 | C18 | N6 | 24.6° | 111.1° |
| H27 | N5 | C17 | C18 | 72.7° | 95.0° |
| H27 | N5 | C17 | C19 | 51.5° | 25.3° |
| H27 | N5 | C17 | H28 | 166.0° | 145.6° |
| H27 | N5 | C50 | C42 | 0.3° | 0.1° |
| H27 | N5 | C50 | O12 | 179.9° | 180.0° |
| C18 | C17 | C19 | H28 | 115.6° | 119.9° |
| C17 | C18 | O6 | N6 | 179.4° | 178.0° |
| C18 | C17 | C19 | O7 | 75.7° | 60.2° |
| C18 | C17 | C19 | H29 | 164.8° | 60.3° |
| C18 | C17 | C19 | H30 | 43.8° | 179.5° |
| C17 | C18 | N6 | C20 | 179.9° | 169.4° |
| C17 | C18 | N6 | H31 | 0.1° | 12.8° |
| C18 | C17 | N5 | C50 | 107.3° | 85.0° |
| C19 | C17 | C18 | O6 | 33.0° | 53.4° |
| C17 | C19 | O7 | H29 | 119.5° | 120.3° |
| C17 | C19 | O7 | H30 | 119.5° | 120.2° |
| C17 | C19 | H29 | H30 | 121.5° | 119.4° |
| C17 | C19 | O7 | C16 | 84.8° | 139.1° |
| C19 | C17 | C18 | N6 | 147.6° | 128.5° |
| C19 | C17 | N5 | C50 | 128.6° | 154.7° |
| H28 | C17 | C18 | O6 | 82.5° | 173.6° |
| H28 | C17 | C19 | O7 | 168.7° | 59.7° |
| H28 | C17 | C19 | H29 | 49.3° | 179.8° |
| H28 | C17 | C19 | H30 | 71.8° | 60.7° |
| H28 | C17 | C18 | N6 | 96.9° | 8.3° |
| H28 | C17 | N5 | C50 | 14.1° | 34.3° |
| O6 | C18 | N6 | C20 | 0.5° | 12.6° |
| O6 | C18 | N6 | H31 | 179.5° | 165.3° |
| O7 | C19 | H29 | H30 | 121.5° | 119.8° |
| H29 | C19 | O7 | C16 | 34.7° | 100.6° |
| H30 | C19 | O7 | C16 | 155.7° | 18.9° |
| C20 | N6 | H31 | C18 | 180.0° | 177.9° |
| N6 | C20 | C21 | C22 | 119.2° | 123.9° |
| N6 | C20 | C21 | H32 | 120.7° | 119.0° |
| N6 | C20 | C22 | H32 | 116.6° | 119.1° |
| N6 | C20 | C21 | O8 | 23.9° | 128.2° |
| N6 | C20 | C22 | H33 | 180.0° | 60.0° |
| N6 | C20 | C22 | H34 | 60.0° | 180.0° |
| N6 | C20 | C22 | H35 | 60.0° | 60.0° |
| N6 | C20 | C21 | N7 | 157.3° | 51.9° |
| H31 | N6 | C20 | C21 | 95.2° | 16.9° |
| H31 | N6 | C20 | C22 | 28.0° | 139.4° |
| H31 | N6 | C20 | H32 | 144.5° | 101.8° |
| C21 | C20 | C22 | H32 | 119.9° | 117.0° |
| C20 | C21 | O8 | N7 | 178.7° | 179.9° |
| C21 | C20 | C22 | H33 | 56.5° | 63.9° |
| C21 | C20 | C22 | H34 | 176.5° | 56.1° |
| C21 | C20 | C22 | H35 | 63.5° | 176.1° |
| C20 | C21 | N7 | C23 | 179.0° | 175.4° |
| C20 | C21 | N7 | C25 | 33.5° | 4.4° |
| C21 | C20 | N6 | C18 | 84.8° | 165.3° |
| C22 | C20 | C21 | O8 | 95.4° | 107.8° |
| C20 | C22 | H33 | H34 | 120.0° | 120.0° |
| C20 | C22 | H33 | H35 | 120.0° | 120.0° |
| C20 | C22 | H34 | H35 | 120.0° | 120.0° |
| C22 | C20 | N6 | C18 | 152.0° | 42.8° |
| C22 | C20 | C21 | N7 | 83.5° | 72.1° |
| H32 | C20 | C21 | O8 | 144.6° | 9.2° |
| H32 | C20 | C22 | H33 | 63.4° | 179.1° |
| H32 | C20 | C22 | H34 | 56.6° | 60.9° |
| H32 | C20 | C22 | H35 | 176.6° | 59.1° |
| H32 | C20 | N6 | C18 | 35.5° | 76.0° |
| H32 | C20 | C21 | N7 | 36.6° | 170.9° |
| O8 | C21 | N7 | C23 | 2.2° | 4.5° |
| O8 | C21 | N7 | C25 | 145.2° | 175.7° |
| H33 | C22 | H34 | H35 | 120.0° | 120.0° |
| C23 | N7 | C25 | C21 | 151.1° | 179.8° |
| N7 | C23 | C24 | C26 | 130.1° | 126.8° |
| N7 | C23 | C24 | H36 | 112.5° | 116.2° |
| N7 | C23 | C26 | H36 | 121.7° | 117.5° |
| N7 | C23 | C24 | S2 | 161.2° | 45.0° |
| N7 | C23 | C24 | H37 | 39.4° | 77.4° |
| N7 | C23 | C24 | H38 | 77.1° | 164.4° |
| C23 | N7 | C25 | H39 | 180.0° | 115.9° |
| C23 | N7 | C25 | H40 | 60.0° | 4.2° |
| C23 | N7 | C25 | H41 | 60.0° | 124.1° |
| N7 | C23 | C26 | O9 | 111.0° | 106.5° |
| N7 | C23 | C26 | N8 | 68.2° | 73.2° |
| C25 | N7 | C23 | C24 | 93.3° | 37.5° |
| C25 | N7 | C23 | C26 | 33.2° | 88.4° |
| C25 | N7 | C23 | H36 | 154.6° | 153.6° |
| N7 | C25 | H39 | H40 | 120.0° | 120.0° |
| N7 | C25 | H39 | H41 | 120.0° | 120.0° |
| N7 | C25 | H40 | H41 | 120.0° | 119.9° |
| C24 | C23 | C26 | H36 | 117.5° | 116.5° |
| C23 | C24 | S2 | H37 | 121.8° | 122.5° |
| C23 | C24 | S2 | H38 | 121.7° | 119.4° |
| C23 | C24 | H37 | H38 | 114.3° | 118.6° |
| C24 | C23 | C26 | O9 | 9.8° | 127.5° |
| C24 | C23 | N7 | C21 | 112.8° | 142.3° |
| C24 | C23 | C26 | N8 | 171.0° | 52.8° |
| C23 | C24 | S2 | S1 | 102.0° | 147.6° |
| C26 | C23 | C24 | S2 | 68.7° | 171.9° |
| C26 | C23 | C24 | H37 | 169.5° | 49.5° |
| C26 | C23 | C24 | H38 | 53.0° | 68.8° |
| C23 | C26 | O9 | N8 | 179.2° | 179.7° |
| C23 | C26 | N8 | C27 | 20.1° | 58.9° |
| C23 | C26 | N8 | C28 | 179.6° | 121.5° |
| C26 | C23 | N7 | C21 | 120.7° | 91.9° |
| H36 | C23 | C24 | S2 | 48.7° | 71.1° |
| H36 | C23 | C24 | H37 | 73.0° | 166.5° |
| H36 | C23 | C24 | H38 | 170.5° | 48.2° |
| H36 | C23 | C26 | O9 | 127.3° | 11.0° |
| H36 | C23 | N7 | C21 | 0.7° | 26.1° |
| H36 | C23 | C26 | N8 | 53.5° | 169.3° |
| S2 | C24 | H37 | H38 | 114.3° | 118.5° |
| H37 | C24 | S2 | S1 | 19.7° | 25.2° |
| H38 | C24 | S2 | S1 | 136.2° | 93.0° |
| H39 | C25 | H40 | H41 | 120.0° | 120.1° |
| H39 | C25 | N7 | C21 | 28.8° | 64.4° |
| H40 | C25 | N7 | C21 | 91.2° | 175.6° |
| H41 | C25 | N7 | C21 | 148.8° | 55.6° |
| O9 | C26 | N8 | C27 | 160.6° | 120.8° |
| O9 | C26 | N8 | C28 | 1.1° | 58.8° |
| C27 | N8 | C28 | C26 | 162.1° | 179.6° |
| N8 | C27 | H42 | H43 | 120.0° | 119.9° |
| N8 | C27 | H42 | H44 | 120.0° | 120.0° |
| N8 | C27 | H43 | H44 | 120.0° | 120.0° |
| C27 | N8 | C28 | C29 | 87.6° | 119.1° |
| C27 | N8 | C28 | C32 | 35.4° | 1.3° |
| C27 | N8 | C28 | H45 | 155.3° | 121.0° |
| C28 | N8 | C27 | H42 | 180.0° | 174.3° |
| C28 | N8 | C27 | H43 | 60.0° | 54.4° |
| C28 | N8 | C27 | H44 | 60.0° | 65.6° |
| N8 | C28 | C29 | C32 | 125.4° | 120.9° |
| N8 | C28 | C29 | H45 | 117.7° | 119.3° |
| N8 | C28 | C32 | H45 | 120.1° | 119.3° |
| N8 | C28 | C29 | C30 | 76.6° | 171.9° |
| N8 | C28 | C29 | C31 | 40.9° | 68.1° |
| N8 | C28 | C29 | H46 | 162.5° | 51.9° |
| N8 | C28 | C32 | O10 | 118.3° | 94.4° |
| N8 | C28 | C32 | O2 | 61.0° | 86.1° |
| H42 | C27 | H43 | H44 | 120.0° | 120.0° |
| H42 | C27 | N8 | C26 | 19.0° | 5.2° |
| H43 | C27 | N8 | C26 | 101.0° | 125.1° |
| H44 | C27 | N8 | C26 | 139.0° | 114.8° |
| C29 | C28 | C32 | H45 | 116.7° | 119.9° |
| C28 | C29 | C30 | C31 | 121.9° | 120.0° |
| C28 | C29 | C30 | H46 | 120.3° | 120.0° |
| C28 | C29 | C31 | H46 | 121.1° | 119.9° |
| C28 | C29 | C30 | H47 | 180.0° | 60.0° |
| C28 | C29 | C30 | H48 | 60.0° | 180.0° |
| C28 | C29 | C30 | H49 | 60.0° | 60.0° |
| C28 | C29 | C31 | H50 | 180.0° | 57.8° |
| C28 | C29 | C31 | H51 | 60.0° | 177.8° |
| C28 | C29 | C31 | H52 | 60.0° | 62.3° |
| C29 | C28 | C32 | O10 | 4.9° | 144.9° |
| C29 | C28 | C32 | O2 | 175.8° | 34.6° |
| C29 | C28 | N8 | C26 | 110.4° | 61.3° |
| C32 | C28 | C29 | C30 | 158.0° | 51.0° |
| C32 | C28 | C29 | C31 | 84.5° | 171.0° |
| C32 | C28 | C29 | H46 | 37.1° | 69.0° |
| C28 | C32 | O10 | O2 | 179.3° | 179.5° |
| C32 | C28 | N8 | C26 | 126.7° | 178.3° |
| H45 | C28 | C29 | C30 | 41.1° | 68.8° |
| H45 | C28 | C29 | C31 | 158.6° | 51.2° |
| H45 | C28 | C29 | H46 | 79.8° | 171.2° |
| H45 | C28 | C32 | O10 | 121.6° | 25.0° |
| H45 | C28 | C32 | O2 | 59.1° | 154.5° |
| H45 | C28 | N8 | C26 | 6.8° | 58.5° |
| C30 | C29 | C31 | H46 | 117.7° | 120.0° |
| C29 | C30 | H47 | H48 | 120.0° | 120.0° |
| C29 | C30 | H47 | H49 | 120.0° | 120.0° |
| C29 | C30 | H48 | H49 | 120.0° | 120.0° |
| C30 | C29 | C31 | H50 | 58.8° | 177.8° |
| C30 | C29 | C31 | H51 | 61.2° | 62.2° |
| C30 | C29 | C31 | H52 | 178.8° | 57.7° |
| C31 | C29 | C30 | H47 | 58.1° | 60.0° |
| C31 | C29 | C30 | H48 | 178.1° | 60.0° |
| C31 | C29 | C30 | H49 | 61.9° | 180.0° |
| C29 | C31 | H50 | H51 | 120.0° | 119.9° |
| C29 | C31 | H50 | H52 | 120.0° | 120.0° |
| C29 | C31 | H51 | H52 | 120.0° | 119.9° |
| H46 | C29 | C30 | H47 | 59.7° | 180.0° |
| H46 | C29 | C30 | H48 | 60.3° | 60.0° |
| H46 | C29 | C30 | H49 | 179.7° | 60.0° |
| H46 | C29 | C31 | H50 | 58.9° | 62.2° |
| H46 | C29 | C31 | H51 | 178.9° | 57.9° |
| H46 | C29 | C31 | H52 | 61.1° | 177.8° |
| H47 | C30 | H48 | H49 | 120.0° | 120.1° |
| H50 | C31 | H51 | H52 | 120.0° | 120.1° |
| N9 | C33 | C34 | C41 | 179.5° | 180.0° |
| N9 | C33 | C34 | N10 | 0.1° | 0.0° |
| N9 | C33 | C34 | H53 | 179.9° | 180.0° |
| C33 | N9 | C39 | C38 | 179.4° | 180.0° |
| C33 | N9 | C39 | C40 | 0.2° | 0.0° |
| N9 | C33 | C41 | O11 | 160.4° | 180.0° |
| N9 | C33 | C41 | N1 | 19.5° | 0.0° |
| C39 | N9 | C33 | C34 | 0.2° | 0.0° |
| C39 | N9 | C33 | C41 | 179.2° | 180.0° |
| N9 | C39 | C40 | N10 | 0.0° | 0.0° |
| N9 | C39 | C40 | C35 | 179.5° | 180.0° |
| N9 | C39 | C38 | C37 | 179.5° | 180.0° |
| N9 | C39 | C38 | C40 | 179.6° | 179.9° |
| N9 | C39 | C38 | H57 | 0.5° | 0.0° |
| C33 | C34 | N10 | H53 | 180.0° | 179.9° |
| C33 | C34 | N10 | C40 | 0.1° | 0.1° |
| C34 | C33 | C41 | O11 | 19.0° | 0.0° |
| C34 | C33 | C41 | N1 | 161.0° | 180.0° |
| C41 | C33 | C34 | N10 | 179.4° | 180.0° |
| C41 | C33 | C34 | H53 | 0.6° | 0.0° |
| C33 | C41 | O11 | N1 | 179.9° | 180.0° |
| C34 | N10 | C40 | C35 | 179.4° | 179.9° |
| C34 | N10 | C40 | C39 | 0.2° | 0.0° |
| H53 | C34 | N10 | C40 | 179.9° | 180.0° |
| N10 | C40 | C35 | C36 | 179.5° | 179.9° |
| N10 | C40 | C35 | C39 | 179.6° | 180.0° |
| N10 | C40 | C35 | H54 | 0.5° | 0.1° |
| N10 | C40 | C39 | C38 | 179.6° | 179.9° |
| C36 | C35 | C40 | H54 | 180.0° | 179.8° |
| C35 | C36 | C37 | H55 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.0° | 0.1° |
| C35 | C36 | C37 | H56 | 180.0° | 180.0° |
| C36 | C35 | C40 | C39 | 0.1° | 0.1° |
| C40 | C35 | C36 | C37 | 0.1° | 0.1° |
| C40 | C35 | C36 | H55 | 179.9° | 180.0° |
| C35 | C40 | C39 | C38 | 0.0° | 0.1° |
| H54 | C35 | C36 | C37 | 179.9° | 180.0° |
| H54 | C35 | C36 | H55 | 0.1° | 0.2° |
| H54 | C35 | C40 | C39 | 179.9° | 180.0° |
| C36 | C37 | C38 | H56 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 0.0° | 0.1° |
| C36 | C37 | C38 | H57 | 179.9° | 180.0° |
| H55 | C36 | C37 | C38 | 180.0° | 180.0° |
| H55 | C36 | C37 | H56 | 0.0° | 0.1° |
| C37 | C38 | C39 | H57 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 0.1° | 0.1° |
| H56 | C37 | C38 | C39 | 180.0° | 180.0° |
| H56 | C37 | C38 | H57 | 0.1° | 0.0° |
| H57 | C38 | C39 | C40 | 179.9° | 180.0° |
| N11 | C42 | C43 | C50 | 179.3° | 180.0° |
| N11 | C42 | C43 | N12 | 0.1° | 0.0° |
| N11 | C42 | C43 | H58 | 179.9° | 180.0° |
| C42 | N11 | C48 | C47 | 179.4° | 180.0° |
| C42 | N11 | C48 | C49 | 0.2° | 0.1° |
| N11 | C42 | C50 | O12 | 170.7° | 180.0° |
| N11 | C42 | C50 | N5 | 9.1° | 0.1° |
| C48 | N11 | C42 | C43 | 0.2° | 0.0° |
| C48 | N11 | C42 | C50 | 179.1° | 180.0° |
| N11 | C48 | C49 | N12 | 0.1° | 0.0° |
| N11 | C48 | C49 | C44 | 179.6° | 180.0° |
| N11 | C48 | C47 | C46 | 179.6° | 180.0° |
| N11 | C48 | C47 | C49 | 179.6° | 179.9° |
| N11 | C48 | C47 | H62 | 0.4° | 0.0° |
| C42 | C43 | N12 | H58 | 180.0° | 179.9° |
| C42 | C43 | N12 | C49 | 0.0° | 0.0° |
| C43 | C42 | C50 | O12 | 8.6° | 0.0° |
| C43 | C42 | C50 | N5 | 171.6° | 180.0° |
| C50 | C42 | C43 | N12 | 179.2° | 180.0° |
| C50 | C42 | C43 | H58 | 0.8° | 0.1° |
| C42 | C50 | O12 | N5 | 179.7° | 179.9° |
| C43 | N12 | C49 | C44 | 179.5° | 180.0° |
| C43 | N12 | C49 | C48 | 0.0° | 0.0° |
| H58 | C43 | N12 | C49 | 180.0° | 180.0° |
| N12 | C49 | C44 | C45 | 179.5° | 180.0° |
| N12 | C49 | C44 | C48 | 179.5° | 180.0° |
| N12 | C49 | C44 | H59 | 0.4° | 0.0° |
| N12 | C49 | C48 | C47 | 179.5° | 180.0° |
| C45 | C44 | C49 | H59 | 180.0° | 180.0° |
| C44 | C45 | C46 | H60 | 180.0° | 179.9° |
| C44 | C45 | C46 | C47 | 0.1° | 0.1° |
| C44 | C45 | C46 | H61 | 179.9° | 180.0° |
| C45 | C44 | C49 | C48 | 0.0° | 0.0° |
| C49 | C44 | C45 | C46 | 0.1° | 0.0° |
| C49 | C44 | C45 | H60 | 180.0° | 179.9° |
| C44 | C49 | C48 | C47 | 0.0° | 0.1° |
| H59 | C44 | C45 | C46 | 179.9° | 179.9° |
| H59 | C44 | C45 | H60 | 0.0° | 0.0° |
| H59 | C44 | C49 | C48 | 180.0° | 180.0° |
| C45 | C46 | C47 | H61 | 180.0° | 179.9° |
| C45 | C46 | C47 | C48 | 0.1° | 0.0° |
| C45 | C46 | C47 | H62 | 179.9° | 180.0° |
| H60 | C45 | C46 | C47 | 180.0° | 180.0° |
| H60 | C45 | C46 | H61 | 0.1° | 0.1° |
| C46 | C47 | C48 | H62 | 180.0° | 180.0° |
| C46 | C47 | C48 | C49 | 0.0° | 0.1° |
| H61 | C46 | C47 | C48 | 179.9° | 180.0° |
| H61 | C46 | C47 | H62 | 0.1° | 0.1° |
| H62 | C47 | C48 | C49 | 179.9° | 179.9° |
