PRD_000344
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.49Å | 1.47Å | |
| N1 | C5 | sing | 1.49Å | 1.48Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.54Å | 1.53Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.54Å | 1.49Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.54Å | 1.50Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | C6 | sing | 1.47Å | 1.48Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | C14 | sing | 1.51Å | 1.52Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | I1 | sing | 2.09Å | 1.36Å | |
| C14 | O2 | doub | 1.21Å | 1.24Å | |
| N3 | C15 | sing | 1.46Å | 1.49Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C18 | sing | 1.51Å | 1.54Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | S1 | sing | 1.81Å | 1.81Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| S1 | C17 | sing | 1.81Å | 1.81Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | O3 | doub | 1.21Å | 1.23Å | |
| N4 | C19 | sing | 1.47Å | 1.43Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C27 | sing | 1.53Å | 1.41Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | C25 | sing | 1.53Å | 1.55Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C26 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | O4 | sing | 1.43Å | 1.41Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| O4 | H40 | sing | 0.97Å | 0.95Å | |
| C28 | O5 | doub | 1.21Å | 1.21Å | |
| C28 | O6 | sing | 1.34Å | 1.38Å | |
| O6 | C29 | sing | 1.45Å | 1.46Å | |
| C29 | C30 | sing | 1.53Å | 1.55Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C2 | N2 | sing | 1.35Å | 1.28Å | |
| C14 | N3 | sing | 1.35Å | 1.32Å | |
| C18 | N4 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C5 | 109.2° | 104.2° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| N1 | C1 | C2 | 111.0° | 110.4° |
| N1 | C1 | C3 | 103.2° | 104.6° |
| N1 | C1 | H2 | 111.4° | 110.4° |
| C5 | N1 | H1 | 109.6° | 111.0° |
| N1 | C5 | C4 | 101.5° | 104.6° |
| N1 | C5 | H7 | 111.5° | 110.4° |
| N1 | C5 | H8 | 111.4° | 110.4° |
| C2 | C1 | C3 | 110.0° | 110.4° |
| C2 | C1 | H2 | 110.5° | 110.4° |
| C1 | C2 | O1 | 121.2° | 120.0° |
| C1 | C2 | N2 | 117.7° | 120.0° |
| C3 | C1 | H2 | 110.5° | 110.5° |
| C1 | C3 | C4 | 107.0° | 105.1° |
| C1 | C3 | H3 | 110.1° | 110.3° |
| C1 | C3 | H4 | 110.1° | 110.3° |
| O1 | C2 | N2 | 121.1° | 120.0° |
| C4 | C3 | H3 | 110.1° | 110.3° |
| C4 | C3 | H4 | 110.1° | 110.3° |
| C3 | C4 | C5 | 107.7° | 105.0° |
| C3 | C4 | H5 | 109.9° | 110.3° |
| C3 | C4 | H6 | 109.9° | 110.3° |
| H3 | C3 | H4 | 109.4° | 110.4° |
| C5 | C4 | H5 | 109.9° | 110.3° |
| C5 | C4 | H6 | 109.9° | 110.3° |
| C4 | C5 | H7 | 111.4° | 110.4° |
| C4 | C5 | H8 | 111.4° | 110.4° |
| H5 | C4 | H6 | 109.5° | 110.4° |
| H7 | C5 | H8 | 109.5° | 110.4° |
| C6 | N2 | H9 | 108.2° | 120.0° |
| N2 | C6 | C7 | 110.3° | 109.4° |
| N2 | C6 | C14 | 107.8° | 109.4° |
| N2 | C6 | H10 | 109.0° | 109.4° |
| C6 | N2 | C2 | 143.6° | 120.0° |
| H9 | N2 | C2 | 108.2° | 120.0° |
| C7 | C6 | C14 | 112.5° | 109.5° |
| C7 | C6 | H10 | 108.7° | 109.5° |
| C6 | C7 | C8 | 119.3° | 109.5° |
| C6 | C7 | H11 | 106.9° | 109.5° |
| C6 | C7 | H12 | 107.0° | 109.4° |
| C14 | C6 | H10 | 108.5° | 109.5° |
| C6 | C14 | O2 | 119.2° | 120.0° |
| C6 | C14 | N3 | 119.8° | 120.0° |
| C8 | C7 | H11 | 107.0° | 109.5° |
| C8 | C7 | H12 | 107.0° | 109.5° |
| C7 | C8 | C9 | 122.7° | 120.0° |
| C7 | C8 | C10 | 123.0° | 120.0° |
| H11 | C7 | H12 | 109.4° | 109.4° |
| C9 | C8 | C10 | 114.4° | 120.0° |
| C8 | C9 | C11 | 121.7° | 120.0° |
| C8 | C9 | H13 | 119.1° | 120.0° |
| C8 | C10 | C12 | 123.2° | 120.1° |
| C8 | C10 | H14 | 118.4° | 120.0° |
| C11 | C9 | H13 | 119.2° | 120.0° |
| C9 | C11 | C13 | 124.4° | 120.0° |
| C9 | C11 | H15 | 117.8° | 120.0° |
| C12 | C10 | H14 | 118.4° | 120.0° |
| C10 | C12 | C13 | 123.3° | 120.0° |
| C10 | C12 | H16 | 118.3° | 120.1° |
| C13 | C11 | H15 | 117.8° | 120.0° |
| C11 | C13 | C12 | 112.9° | 120.0° |
| C11 | C13 | I1 | 124.4° | 120.0° |
| C13 | C12 | H16 | 118.3° | 119.9° |
| C12 | C13 | I1 | 122.7° | 120.0° |
| O2 | C14 | N3 | 120.9° | 120.0° |
| C15 | N3 | H17 | 117.2° | 120.1° |
| N3 | C15 | C16 | 108.8° | 109.5° |
| N3 | C15 | C18 | 108.2° | 109.5° |
| N3 | C15 | H18 | 112.0° | 109.5° |
| C15 | N3 | C14 | 125.7° | 120.0° |
| H17 | N3 | C14 | 117.2° | 119.9° |
| C16 | C15 | C18 | 104.9° | 109.5° |
| C16 | C15 | H18 | 111.4° | 109.5° |
| C15 | C16 | S1 | 102.6° | 109.5° |
| C15 | C16 | H19 | 111.2° | 109.5° |
| C15 | C16 | H20 | 111.2° | 109.5° |
| C18 | C15 | H18 | 111.2° | 109.4° |
| C15 | C18 | O3 | 119.3° | 120.0° |
| C15 | C18 | N4 | 121.6° | 120.0° |
| S1 | C16 | H19 | 111.1° | 109.5° |
| S1 | C16 | H20 | 111.1° | 109.5° |
| C16 | S1 | C17 | 110.2° | 103.0° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| S1 | C17 | H21 | 109.5° | 109.5° |
| S1 | C17 | H22 | 109.5° | 109.5° |
| S1 | C17 | H23 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.4° | 109.5° |
| H21 | C17 | H23 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.4° |
| O3 | C18 | N4 | 119.1° | 120.0° |
| C19 | N4 | H24 | 113.8° | 120.0° |
| N4 | C19 | C20 | 114.1° | 109.5° |
| N4 | C19 | C27 | 114.8° | 109.4° |
| N4 | C19 | H25 | 105.7° | 109.5° |
| C19 | N4 | C18 | 132.4° | 120.0° |
| H24 | N4 | C18 | 113.8° | 120.0° |
| C20 | C19 | C27 | 110.6° | 109.5° |
| C20 | C19 | H25 | 104.7° | 109.5° |
| C19 | C20 | C21 | 116.0° | 109.5° |
| C19 | C20 | H26 | 107.8° | 109.5° |
| C19 | C20 | H27 | 107.8° | 109.5° |
| C27 | C19 | H25 | 106.0° | 109.5° |
| C19 | C27 | O4 | 112.3° | 109.5° |
| C19 | C27 | C28 | 118.6° | 109.5° |
| C19 | C27 | H39 | 105.1° | 109.4° |
| C21 | C20 | H26 | 107.8° | 109.5° |
| C21 | C20 | H27 | 107.8° | 109.4° |
| C20 | C21 | C22 | 112.1° | 109.5° |
| C20 | C21 | C23 | 115.2° | 109.4° |
| C20 | C21 | H28 | 104.1° | 109.5° |
| H26 | C20 | H27 | 109.5° | 109.5° |
| C22 | C21 | C23 | 115.7° | 109.4° |
| C22 | C21 | H28 | 104.0° | 109.5° |
| C21 | C22 | C24 | 112.0° | 109.5° |
| C21 | C22 | H29 | 108.8° | 109.5° |
| C21 | C22 | H30 | 108.8° | 109.4° |
| C23 | C21 | H28 | 103.9° | 109.5° |
| C21 | C23 | C25 | 98.8° | 109.5° |
| C21 | C23 | H31 | 112.1° | 109.5° |
| C21 | C23 | H32 | 112.1° | 109.5° |
| C24 | C22 | H29 | 108.8° | 109.5° |
| C24 | C22 | H30 | 108.8° | 109.4° |
| C22 | C24 | C26 | 112.9° | 109.4° |
| C22 | C24 | H33 | 108.6° | 109.5° |
| C22 | C24 | H34 | 108.6° | 109.5° |
| H29 | C22 | H30 | 109.5° | 109.4° |
| C25 | C23 | H31 | 112.1° | 109.4° |
| C25 | C23 | H32 | 112.1° | 109.4° |
| C23 | C25 | C26 | 108.7° | 109.4° |
| C23 | C25 | H35 | 109.7° | 109.5° |
| C23 | C25 | H36 | 109.7° | 109.5° |
| H31 | C23 | H32 | 109.5° | 109.5° |
| C26 | C24 | H33 | 108.6° | 109.4° |
| C26 | C24 | H34 | 108.6° | 109.5° |
| C24 | C26 | C25 | 109.6° | 109.4° |
| C24 | C26 | H37 | 109.4° | 109.5° |
| C24 | C26 | H38 | 109.4° | 109.5° |
| H33 | C24 | H34 | 109.4° | 109.5° |
| C26 | C25 | H35 | 109.6° | 109.4° |
| C26 | C25 | H36 | 109.6° | 109.5° |
| C25 | C26 | H37 | 109.5° | 109.4° |
| C25 | C26 | H38 | 109.5° | 109.4° |
| H35 | C25 | H36 | 109.5° | 109.5° |
| H37 | C26 | H38 | 109.5° | 109.5° |
| O4 | C27 | C28 | 110.3° | 109.4° |
| O4 | C27 | H39 | 105.1° | 109.5° |
| C27 | O4 | H40 | 109.5° | 114.0° |
| C28 | C27 | H39 | 104.0° | 109.5° |
| C27 | C28 | O5 | 120.3° | 120.0° |
| C27 | C28 | O6 | 118.6° | 120.0° |
| O5 | C28 | O6 | 121.0° | 120.0° |
| C28 | O6 | C29 | 111.8° | 117.1° |
| O6 | C29 | C30 | 108.1° | 109.5° |
| O6 | C29 | C31 | 114.1° | 109.5° |
| O6 | C29 | H41 | 109.0° | 109.5° |
| C30 | C29 | C31 | 109.7° | 109.5° |
| C30 | C29 | H41 | 107.7° | 109.4° |
| C29 | C30 | H42 | 109.5° | 109.5° |
| C29 | C30 | H43 | 109.4° | 109.5° |
| C29 | C30 | H44 | 109.4° | 109.5° |
| C31 | C29 | H41 | 108.1° | 109.5° |
| C29 | C31 | H45 | 109.5° | 109.5° |
| C29 | C31 | H46 | 109.4° | 109.5° |
| C29 | C31 | H47 | 109.4° | 109.5° |
| H42 | C30 | H43 | 109.5° | 109.5° |
| H42 | C30 | H44 | 109.5° | 109.4° |
| H43 | C30 | H44 | 109.5° | 109.4° |
| H45 | C31 | H46 | 109.5° | 109.5° |
| H45 | C31 | H47 | 109.5° | 109.5° |
| H46 | C31 | H47 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C5 | H1 | 120.0° | 119.5° |
| N1 | C1 | C2 | C3 | 113.6° | 115.2° |
| N1 | C1 | C2 | H2 | 124.2° | 122.4° |
| N1 | C1 | C3 | H2 | 119.2° | 118.8° |
| N1 | C1 | C2 | O1 | 40.0° | 18.5° |
| N1 | C1 | C3 | C4 | 10.8° | 23.8° |
| N1 | C1 | C3 | H3 | 108.8° | 95.1° |
| N1 | C1 | C3 | H4 | 130.5° | 142.8° |
| C1 | N1 | C5 | C4 | 35.0° | 39.5° |
| C1 | N1 | C5 | H7 | 83.6° | 79.3° |
| C1 | N1 | C5 | H8 | 153.7° | 158.3° |
| N1 | C1 | C2 | N2 | 140.8° | 161.4° |
| C5 | N1 | C1 | C2 | 146.8° | 158.3° |
| C5 | N1 | C1 | C3 | 29.0° | 39.5° |
| C5 | N1 | C1 | H2 | 89.6° | 79.4° |
| N1 | C5 | C4 | C3 | 26.8° | 23.8° |
| N1 | C5 | C4 | H7 | 118.7° | 118.8° |
| N1 | C5 | C4 | H8 | 118.7° | 118.8° |
| N1 | C5 | C4 | H5 | 92.9° | 95.0° |
| N1 | C5 | C4 | H6 | 146.5° | 142.7° |
| N1 | C5 | H7 | H8 | 123.7° | 122.4° |
| H1 | N1 | C1 | C2 | 93.2° | 82.2° |
| H1 | N1 | C1 | C3 | 149.0° | 159.0° |
| H1 | N1 | C1 | H2 | 30.4° | 40.1° |
| H1 | N1 | C5 | C4 | 155.0° | 159.0° |
| H1 | N1 | C5 | H7 | 36.3° | 40.2° |
| H1 | N1 | C5 | H8 | 86.3° | 82.2° |
| C2 | C1 | C3 | H2 | 122.3° | 122.4° |
| C1 | C2 | O1 | N2 | 179.2° | 179.9° |
| C2 | C1 | C3 | C4 | 129.3° | 142.6° |
| C2 | C1 | C3 | H3 | 9.7° | 23.7° |
| C2 | C1 | C3 | H4 | 111.0° | 98.5° |
| C1 | C2 | N2 | C6 | 174.6° | 180.0° |
| C1 | C2 | N2 | H9 | 5.4° | 0.1° |
| C3 | C1 | C2 | O1 | 73.5° | 96.7° |
| C1 | C3 | C4 | H3 | 119.6° | 118.9° |
| C1 | C3 | C4 | H4 | 119.6° | 118.9° |
| C1 | C3 | H3 | H4 | 121.1° | 122.2° |
| C1 | C3 | C4 | C5 | 10.3° | 0.0° |
| C1 | C3 | C4 | H5 | 109.4° | 118.8° |
| C1 | C3 | C4 | H6 | 130.0° | 118.9° |
| C3 | C1 | C2 | N2 | 105.7° | 83.4° |
| H2 | C1 | C2 | O1 | 164.2° | 140.9° |
| H2 | C1 | C3 | C4 | 108.4° | 95.0° |
| H2 | C1 | C3 | H3 | 132.0° | 146.1° |
| H2 | C1 | C3 | H4 | 11.2° | 24.0° |
| H2 | C1 | C2 | N2 | 16.6° | 39.1° |
| O1 | C2 | N2 | C6 | 4.6° | 0.0° |
| O1 | C2 | N2 | H9 | 175.4° | 180.0° |
| C4 | C3 | H3 | H4 | 121.2° | 122.2° |
| C3 | C4 | C5 | H5 | 119.7° | 118.8° |
| C3 | C4 | C5 | H6 | 119.7° | 118.9° |
| C3 | C4 | H5 | H6 | 120.8° | 122.2° |
| C3 | C4 | C5 | H7 | 91.9° | 94.9° |
| C3 | C4 | C5 | H8 | 145.5° | 142.6° |
| H3 | C3 | C4 | C5 | 129.9° | 118.9° |
| H3 | C3 | C4 | H5 | 10.2° | 0.0° |
| H3 | C3 | C4 | H6 | 110.4° | 122.2° |
| H4 | C3 | C4 | C5 | 109.3° | 118.9° |
| H4 | C3 | C4 | H5 | 130.9° | 122.2° |
| H4 | C3 | C4 | H6 | 10.3° | 0.0° |
| C5 | C4 | H5 | H6 | 120.8° | 122.2° |
| C4 | C5 | H7 | H8 | 123.7° | 122.4° |
| H5 | C4 | C5 | H7 | 148.4° | 146.2° |
| H5 | C4 | C5 | H8 | 25.8° | 23.8° |
| H6 | C4 | C5 | H7 | 27.8° | 23.9° |
| H6 | C4 | C5 | H8 | 94.8° | 98.5° |
| C6 | N2 | H9 | C2 | 180.0° | 179.9° |
| N2 | C6 | C7 | C14 | 120.4° | 120.0° |
| N2 | C6 | C7 | H10 | 119.5° | 119.9° |
| N2 | C6 | C14 | H10 | 117.9° | 120.0° |
| N2 | C6 | C7 | C8 | 66.3° | 65.0° |
| N2 | C6 | C7 | H11 | 55.1° | 55.1° |
| N2 | C6 | C7 | H12 | 172.2° | 175.0° |
| N2 | C6 | C14 | O2 | 36.3° | 20.0° |
| N2 | C6 | C14 | N3 | 140.7° | 160.0° |
| H9 | N2 | C6 | C7 | 31.1° | 120.0° |
| H9 | N2 | C6 | C14 | 92.1° | 120.0° |
| H9 | N2 | C6 | H10 | 150.3° | 0.0° |
| C7 | C6 | C14 | H10 | 120.2° | 120.1° |
| C6 | C7 | C8 | H11 | 121.4° | 120.0° |
| C6 | C7 | C8 | H12 | 121.4° | 120.0° |
| C6 | C7 | H11 | H12 | 115.5° | 119.9° |
| C6 | C7 | C8 | C9 | 93.5° | 90.0° |
| C6 | C7 | C8 | C10 | 87.6° | 90.2° |
| C7 | C6 | C14 | O2 | 85.6° | 100.0° |
| C7 | C6 | N2 | C2 | 148.9° | 60.0° |
| C7 | C6 | C14 | N3 | 97.4° | 80.0° |
| C14 | C6 | C7 | C8 | 173.3° | 175.0° |
| C14 | C6 | C7 | H11 | 65.3° | 64.9° |
| C14 | C6 | C7 | H12 | 51.8° | 55.0° |
| C6 | C14 | O2 | N3 | 177.0° | 180.0° |
| C6 | C14 | N3 | C15 | 179.8° | 180.0° |
| C6 | C14 | N3 | H17 | 0.3° | 0.0° |
| C14 | C6 | N2 | C2 | 87.9° | 60.0° |
| H10 | C6 | C7 | C8 | 53.1° | 54.9° |
| H10 | C6 | C7 | H11 | 174.5° | 175.0° |
| H10 | C6 | C7 | H12 | 68.3° | 65.1° |
| H10 | C6 | C14 | O2 | 154.2° | 140.0° |
| H10 | C6 | N2 | C2 | 29.7° | 180.0° |
| H10 | C6 | C14 | N3 | 22.8° | 40.1° |
| C8 | C7 | H11 | H12 | 115.6° | 120.0° |
| C7 | C8 | C9 | C10 | 179.0° | 179.7° |
| C7 | C8 | C9 | C11 | 179.8° | 180.0° |
| C7 | C8 | C9 | H13 | 0.2° | 0.0° |
| C7 | C8 | C10 | C12 | 179.4° | 180.0° |
| C7 | C8 | C10 | H14 | 0.5° | 0.0° |
| H11 | C7 | C8 | C9 | 27.9° | 30.0° |
| H11 | C7 | C8 | C10 | 151.0° | 149.7° |
| H12 | C7 | C8 | C9 | 145.1° | 150.0° |
| H12 | C7 | C8 | C10 | 33.8° | 29.7° |
| C8 | C9 | C11 | H13 | 180.0° | 180.0° |
| C9 | C8 | C10 | C12 | 0.4° | 0.2° |
| C9 | C8 | C10 | H14 | 179.6° | 179.7° |
| C8 | C9 | C11 | C13 | 0.9° | 0.0° |
| C8 | C9 | C11 | H15 | 179.1° | 179.9° |
| C10 | C8 | C9 | C11 | 0.7° | 0.3° |
| C10 | C8 | C9 | H13 | 179.3° | 179.7° |
| C8 | C10 | C12 | H14 | 180.0° | 180.0° |
| C8 | C10 | C12 | C13 | 0.3° | 0.1° |
| C8 | C10 | C12 | H16 | 179.7° | 179.9° |
| C9 | C11 | C13 | H15 | 180.0° | 179.9° |
| C9 | C11 | C13 | C12 | 0.7° | 0.3° |
| C9 | C11 | C13 | I1 | 179.9° | 180.0° |
| H13 | C9 | C11 | C13 | 179.1° | 180.0° |
| H13 | C9 | C11 | H15 | 0.9° | 0.1° |
| C10 | C12 | C13 | C11 | 0.4° | 0.3° |
| C10 | C12 | C13 | H16 | 180.0° | 179.9° |
| C10 | C12 | C13 | I1 | 179.6° | 179.9° |
| H14 | C10 | C12 | C13 | 179.7° | 180.0° |
| H14 | C10 | C12 | H16 | 0.3° | 0.1° |
| C11 | C13 | C12 | I1 | 179.2° | 179.7° |
| C11 | C13 | C12 | H16 | 179.6° | 179.8° |
| H15 | C11 | C13 | C12 | 179.3° | 179.8° |
| H15 | C11 | C13 | I1 | 0.2° | 0.1° |
| H16 | C12 | C13 | I1 | 0.4° | 0.1° |
| O2 | C14 | N3 | C15 | 2.8° | 0.0° |
| O2 | C14 | N3 | H17 | 177.2° | 180.0° |
| C15 | N3 | H17 | C14 | 180.0° | 180.0° |
| N3 | C15 | C16 | C18 | 115.6° | 120.0° |
| N3 | C15 | C16 | H18 | 124.0° | 120.0° |
| N3 | C15 | C18 | H18 | 123.4° | 120.0° |
| N3 | C15 | C16 | S1 | 97.8° | 60.0° |
| N3 | C15 | C16 | H19 | 21.1° | 60.0° |
| N3 | C15 | C16 | H20 | 143.3° | 180.0° |
| N3 | C15 | C18 | O3 | 101.0° | 0.0° |
| N3 | C15 | C18 | N4 | 78.6° | 180.0° |
| H17 | N3 | C15 | C16 | 64.3° | 95.0° |
| H17 | N3 | C15 | C18 | 49.2° | 25.0° |
| H17 | N3 | C15 | H18 | 172.1° | 145.0° |
| C16 | C15 | C18 | H18 | 120.6° | 120.0° |
| C15 | C16 | S1 | H19 | 118.9° | 120.0° |
| C15 | C16 | S1 | H20 | 118.9° | 120.0° |
| C15 | C16 | H19 | H20 | 123.2° | 120.0° |
| C15 | C16 | S1 | C17 | 155.5° | 180.0° |
| C16 | C15 | C18 | O3 | 15.0° | 120.0° |
| C16 | C15 | N3 | C14 | 115.8° | 85.0° |
| C16 | C15 | C18 | N4 | 165.4° | 60.0° |
| C18 | C15 | C16 | S1 | 146.7° | 180.0° |
| C18 | C15 | C16 | H19 | 94.5° | 60.0° |
| C18 | C15 | C16 | H20 | 27.8° | 60.0° |
| C15 | C18 | O3 | N4 | 179.6° | 179.9° |
| C15 | C18 | N4 | C19 | 179.5° | 175.2° |
| C15 | C18 | N4 | H24 | 0.5° | 4.8° |
| C18 | C15 | N3 | C14 | 130.8° | 155.0° |
| H18 | C15 | C16 | S1 | 26.3° | 60.0° |
| H18 | C15 | C16 | H19 | 145.1° | 179.9° |
| H18 | C15 | C16 | H20 | 92.6° | 60.0° |
| H18 | C15 | C18 | O3 | 135.6° | 120.1° |
| H18 | C15 | N3 | C14 | 7.9° | 35.0° |
| H18 | C15 | C18 | N4 | 44.8° | 60.0° |
| S1 | C16 | H19 | H20 | 123.2° | 120.0° |
| C16 | S1 | C17 | H21 | 180.0° | 180.0° |
| C16 | S1 | C17 | H22 | 60.0° | 60.0° |
| C16 | S1 | C17 | H23 | 60.0° | 60.0° |
| H19 | C16 | S1 | C17 | 85.6° | 60.0° |
| H20 | C16 | S1 | C17 | 36.6° | 60.0° |
| S1 | C17 | H21 | H22 | 120.0° | 120.0° |
| S1 | C17 | H21 | H23 | 120.0° | 120.0° |
| S1 | C17 | H22 | H23 | 120.0° | 120.0° |
| H21 | C17 | H22 | H23 | 120.0° | 120.0° |
| O3 | C18 | N4 | C19 | 0.1° | 4.7° |
| O3 | C18 | N4 | H24 | 179.9° | 175.3° |
| C19 | N4 | H24 | C18 | 180.0° | 180.0° |
| N4 | C19 | C20 | C27 | 131.2° | 119.9° |
| N4 | C19 | C20 | H25 | 115.1° | 120.1° |
| N4 | C19 | C27 | H25 | 116.2° | 120.0° |
| N4 | C19 | C20 | C21 | 70.5° | 175.7° |
| N4 | C19 | C20 | H26 | 50.4° | 55.7° |
| N4 | C19 | C20 | H27 | 168.5° | 64.4° |
| N4 | C19 | C27 | O4 | 70.7° | 60.0° |
| N4 | C19 | C27 | C28 | 59.9° | 60.0° |
| N4 | C19 | C27 | H39 | 175.5° | 180.0° |
| H24 | N4 | C19 | C20 | 34.9° | 93.0° |
| H24 | N4 | C19 | C27 | 94.2° | 27.0° |
| H24 | N4 | C19 | H25 | 149.4° | 147.0° |
| C20 | C19 | C27 | H25 | 112.9° | 120.0° |
| C19 | C20 | C21 | H26 | 120.9° | 120.0° |
| C19 | C20 | C21 | H27 | 121.0° | 120.0° |
| C19 | C20 | H26 | H27 | 117.0° | 120.0° |
| C19 | C20 | C21 | C22 | 103.8° | 174.2° |
| C19 | C20 | C21 | C23 | 31.3° | 65.9° |
| C19 | C20 | C21 | H28 | 144.4° | 54.1° |
| C20 | C19 | C27 | O4 | 60.1° | 60.0° |
| C20 | C19 | C27 | C28 | 169.2° | 180.0° |
| C20 | C19 | C27 | H39 | 53.6° | 60.0° |
| C20 | C19 | N4 | C18 | 145.1° | 87.0° |
| C27 | C19 | C20 | C21 | 158.3° | 64.4° |
| C27 | C19 | C20 | H26 | 80.8° | 175.6° |
| C27 | C19 | C20 | H27 | 37.3° | 55.6° |
| C19 | C27 | O4 | C28 | 134.7° | 120.0° |
| C19 | C27 | O4 | H39 | 113.7° | 120.0° |
| C19 | C27 | C28 | H39 | 116.2° | 120.0° |
| C19 | C27 | O4 | H40 | 180.0° | 60.0° |
| C19 | C27 | C28 | O5 | 50.4° | 115.0° |
| C19 | C27 | C28 | O6 | 133.2° | 65.0° |
| C27 | C19 | N4 | C18 | 85.7° | 153.0° |
| H25 | C19 | C20 | C21 | 44.5° | 55.6° |
| H25 | C19 | C20 | H26 | 165.5° | 64.4° |
| H25 | C19 | C20 | H27 | 76.4° | 175.6° |
| H25 | C19 | C27 | O4 | 173.1° | 180.0° |
| H25 | C19 | C27 | C28 | 56.3° | 60.0° |
| H25 | C19 | C27 | H39 | 59.3° | 60.0° |
| H25 | C19 | N4 | C18 | 30.6° | 33.0° |
| C21 | C20 | H26 | H27 | 117.1° | 120.0° |
| C20 | C21 | C22 | C23 | 134.9° | 119.9° |
| C20 | C21 | C22 | H28 | 111.8° | 120.0° |
| C20 | C21 | C23 | H28 | 113.2° | 120.0° |
| C20 | C21 | C22 | C24 | 172.9° | 180.0° |
| C20 | C21 | C22 | H29 | 66.7° | 59.9° |
| C20 | C21 | C22 | H30 | 52.5° | 60.0° |
| C20 | C21 | C23 | C25 | 160.6° | 180.0° |
| C20 | C21 | C23 | H31 | 42.3° | 60.0° |
| C20 | C21 | C23 | H32 | 81.2° | 60.0° |
| H26 | C20 | C21 | C22 | 17.1° | 65.8° |
| H26 | C20 | C21 | C23 | 152.2° | 54.1° |
| H26 | C20 | C21 | H28 | 94.6° | 174.1° |
| H27 | C20 | C21 | C22 | 135.2° | 54.2° |
| H27 | C20 | C21 | C23 | 89.6° | 174.1° |
| H27 | C20 | C21 | H28 | 23.5° | 65.9° |
| C22 | C21 | C23 | H28 | 113.3° | 120.0° |
| C21 | C22 | C24 | H29 | 120.4° | 120.1° |
| C21 | C22 | C24 | H30 | 120.4° | 119.9° |
| C21 | C22 | H29 | H30 | 118.8° | 120.0° |
| C22 | C21 | C23 | C25 | 65.9° | 60.0° |
| C22 | C21 | C23 | H31 | 175.8° | 180.0° |
| C22 | C21 | C23 | H32 | 52.4° | 59.9° |
| C21 | C22 | C24 | C26 | 39.4° | 60.1° |
| C21 | C22 | C24 | H33 | 159.9° | 180.0° |
| C21 | C22 | C24 | H34 | 81.1° | 59.9° |
| C23 | C21 | C22 | C24 | 52.2° | 60.1° |
| C23 | C21 | C22 | H29 | 68.1° | 60.0° |
| C23 | C21 | C22 | H30 | 172.6° | 180.0° |
| C21 | C23 | C25 | H31 | 118.2° | 120.0° |
| C21 | C23 | C25 | H32 | 118.2° | 120.0° |
| C21 | C23 | H31 | H32 | 124.9° | 120.1° |
| C21 | C23 | C25 | C26 | 71.9° | 60.0° |
| C21 | C23 | C25 | H35 | 47.9° | 60.0° |
| C21 | C23 | C25 | H36 | 168.2° | 180.0° |
| H28 | C21 | C22 | C24 | 61.0° | 59.9° |
| H28 | C21 | C22 | H29 | 178.6° | 180.0° |
| H28 | C21 | C22 | H30 | 59.3° | 60.0° |
| H28 | C21 | C23 | C25 | 47.4° | 60.0° |
| H28 | C21 | C23 | H31 | 70.9° | 60.0° |
| H28 | C21 | C23 | H32 | 165.6° | 180.0° |
| C24 | C22 | H29 | H30 | 118.8° | 120.0° |
| C22 | C24 | C26 | H33 | 120.5° | 120.0° |
| C22 | C24 | C26 | H34 | 120.5° | 120.1° |
| C22 | C24 | H33 | H34 | 118.4° | 120.1° |
| C22 | C24 | C26 | C25 | 47.5° | 60.0° |
| C22 | C24 | C26 | H37 | 72.5° | 59.9° |
| C22 | C24 | C26 | H38 | 167.5° | 180.0° |
| H29 | C22 | C24 | C26 | 81.0° | 60.0° |
| H29 | C22 | C24 | H33 | 39.5° | 59.9° |
| H29 | C22 | C24 | H34 | 158.5° | 179.9° |
| H30 | C22 | C24 | C26 | 159.8° | 180.0° |
| H30 | C22 | C24 | H33 | 79.7° | 60.0° |
| H30 | C22 | C24 | H34 | 39.3° | 60.0° |
| C25 | C23 | H31 | H32 | 125.0° | 119.9° |
| C23 | C25 | C26 | C24 | 67.3° | 60.0° |
| C23 | C25 | C26 | H35 | 119.9° | 120.0° |
| C23 | C25 | C26 | H36 | 119.9° | 120.0° |
| C23 | C25 | H35 | H36 | 120.4° | 120.0° |
| C23 | C25 | C26 | H37 | 52.8° | 60.0° |
| C23 | C25 | C26 | H38 | 172.7° | 180.0° |
| H31 | C23 | C25 | C26 | 169.8° | 180.0° |
| H31 | C23 | C25 | H35 | 70.3° | 60.0° |
| H31 | C23 | C25 | H36 | 49.9° | 60.0° |
| H32 | C23 | C25 | C26 | 46.3° | 60.0° |
| H32 | C23 | C25 | H35 | 166.2° | 180.0° |
| H32 | C23 | C25 | H36 | 73.6° | 60.0° |
| C26 | C24 | H33 | H34 | 118.4° | 120.0° |
| C24 | C26 | C25 | H37 | 120.0° | 120.0° |
| C24 | C26 | C25 | H38 | 120.0° | 120.0° |
| C24 | C26 | C25 | H35 | 52.6° | 60.0° |
| C24 | C26 | C25 | H36 | 172.8° | 180.0° |
| C24 | C26 | H37 | H38 | 119.9° | 120.1° |
| H33 | C24 | C26 | C25 | 168.0° | 180.0° |
| H33 | C24 | C26 | H37 | 48.0° | 60.0° |
| H33 | C24 | C26 | H38 | 72.0° | 60.1° |
| H34 | C24 | C26 | C25 | 73.0° | 60.0° |
| H34 | C24 | C26 | H37 | 166.9° | 180.0° |
| H34 | C24 | C26 | H38 | 47.0° | 59.9° |
| C26 | C25 | H35 | H36 | 120.3° | 120.0° |
| C25 | C26 | H37 | H38 | 120.0° | 120.0° |
| H35 | C25 | C26 | H37 | 172.7° | 180.0° |
| H35 | C25 | C26 | H38 | 67.4° | 60.0° |
| H36 | C25 | C26 | H37 | 67.2° | 60.0° |
| H36 | C25 | C26 | H38 | 52.8° | 60.1° |
| O4 | C27 | C28 | H39 | 112.3° | 120.0° |
| O4 | C27 | C28 | O5 | 178.1° | 5.0° |
| O4 | C27 | C28 | O6 | 1.7° | 175.0° |
| C28 | C27 | O4 | H40 | 45.3° | 60.0° |
| C27 | C28 | O5 | O6 | 176.3° | 179.9° |
| C27 | C28 | O6 | C29 | 157.5° | 180.0° |
| H39 | C27 | O4 | H40 | 66.3° | 180.0° |
| H39 | C27 | C28 | O5 | 65.8° | 125.0° |
| H39 | C27 | C28 | O6 | 110.6° | 55.0° |
| O5 | C28 | O6 | C29 | 26.1° | 0.0° |
| C28 | O6 | C29 | C30 | 172.9° | 89.9° |
| C28 | O6 | C29 | C31 | 50.6° | 150.0° |
| C28 | O6 | C29 | H41 | 70.3° | 30.0° |
| O6 | C29 | C30 | C31 | 125.0° | 120.0° |
| O6 | C29 | C30 | H41 | 117.7° | 120.0° |
| O6 | C29 | C31 | H41 | 121.4° | 120.0° |
| O6 | C29 | C30 | H42 | 180.0° | 180.0° |
| O6 | C29 | C30 | H43 | 60.0° | 60.0° |
| O6 | C29 | C30 | H44 | 60.0° | 60.0° |
| O6 | C29 | C31 | H45 | 180.0° | 60.0° |
| O6 | C29 | C31 | H46 | 60.0° | 180.0° |
| O6 | C29 | C31 | H47 | 60.0° | 60.0° |
| C30 | C29 | C31 | H41 | 117.2° | 120.0° |
| C29 | C30 | H42 | H43 | 120.0° | 120.1° |
| C29 | C30 | H42 | H44 | 120.0° | 120.0° |
| C29 | C30 | H43 | H44 | 120.0° | 120.0° |
| C30 | C29 | C31 | H45 | 58.6° | 180.0° |
| C30 | C29 | C31 | H46 | 61.5° | 60.0° |
| C30 | C29 | C31 | H47 | 178.6° | 60.0° |
| C31 | C29 | C30 | H42 | 55.1° | 60.0° |
| C31 | C29 | C30 | H43 | 175.0° | 180.0° |
| C31 | C29 | C30 | H44 | 65.0° | 60.0° |
| C29 | C31 | H45 | H46 | 120.0° | 120.0° |
| C29 | C31 | H45 | H47 | 120.0° | 120.0° |
| C29 | C31 | H46 | H47 | 119.9° | 120.0° |
| H41 | C29 | C30 | H42 | 62.3° | 60.0° |
| H41 | C29 | C30 | H43 | 57.7° | 60.0° |
| H41 | C29 | C30 | H44 | 177.6° | 180.0° |
| H41 | C29 | C31 | H45 | 58.6° | 60.0° |
| H41 | C29 | C31 | H46 | 178.6° | 59.9° |
| H41 | C29 | C31 | H47 | 61.4° | 180.0° |
| H42 | C30 | H43 | H44 | 120.0° | 119.9° |
| H45 | C31 | H46 | H47 | 120.0° | 120.0° |
