PRD_000428
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.56Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C2 | C7 | sing | 1.49Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.48Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | N2 | sing | 1.46Å | 1.45Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | C6 | sing | 1.37Å | 1.30Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | N3 | sing | 1.33Å | 1.38Å | |
| C6 | N4 | doub | 1.33Å | 1.35Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C7 | O2 | doub | 1.21Å | 1.25Å | |
| N5 | C8 | sing | 1.48Å | 1.47Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.55Å | |
| C8 | C10 | sing | 1.53Å | 1.50Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| N6 | C17 | sing | 1.48Å | 1.47Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | C19 | sing | 1.53Å | 1.56Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | C26 | doub | 1.33Å | 1.30Å | |
| C18 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H28 | sing | 1.08Å | 1.08Å | |
| C22 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | H29 | sing | 1.08Å | 1.08Å | |
| C23 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | H30 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | H31 | sing | 1.08Å | 1.08Å | |
| C25 | O4 | sing | 1.36Å | 1.39Å | |
| O4 | H32 | sing | 0.97Å | 0.95Å | |
| C26 | C27 | sing | 1.47Å | 1.47Å | |
| C26 | H33 | sing | 1.08Å | 1.08Å | |
| C27 | O5 | doub | 1.22Å | 1.23Å | |
| C28 | O6 | doub | 1.21Å | 1.28Å | |
| C28 | H34 | sing | 1.08Å | 1.08Å | |
| C28 | N7 | sing | 1.35Å | 1.33Å | |
| N7 | C29 | sing | 1.46Å | 1.44Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.54Å | |
| C29 | C31 | sing | 1.53Å | 1.54Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | O7 | doub | 1.21Å | 1.24Å | |
| C31 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | N8 | sing | 1.48Å | 1.52Å | |
| N8 | H39 | sing | 0.97Å | 1.00Å | |
| N9 | C32 | sing | 1.46Å | 1.48Å | |
| N9 | C36 | sing | 1.47Å | 1.47Å | |
| C32 | C33 | sing | 1.51Å | 1.53Å | |
| C32 | C34 | sing | 1.53Å | 1.49Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C33 | O8 | doub | 1.21Å | 1.25Å | |
| C34 | C35 | sing | 1.53Å | 1.51Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å | |
| C34 | H42 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.51Å | |
| C35 | H43 | sing | 1.09Å | 1.10Å | |
| C35 | H44 | sing | 1.09Å | 1.10Å | |
| C36 | H45 | sing | 1.09Å | 1.10Å | |
| C36 | H46 | sing | 1.09Å | 1.10Å | |
| C7 | N5 | sing | 1.37Å | 1.34Å | |
| C9 | N6 | sing | 1.36Å | 1.31Å | |
| C27 | N8 | sing | 1.37Å | 1.30Å | |
| C30 | N9 | sing | 1.36Å | 1.30Å | |
| C33 | N1 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 117.7° | 120.1° |
| N1 | C1 | C2 | 116.0° | 109.9° |
| N1 | C1 | C3 | 115.3° | 109.4° |
| N1 | C1 | H2 | 105.0° | 109.4° |
| C1 | N1 | C33 | 124.6° | 119.8° |
| H1 | N1 | C33 | 117.7° | 120.1° |
| C2 | C1 | C3 | 110.4° | 109.4° |
| C2 | C1 | H2 | 104.5° | 109.4° |
| C1 | C2 | O1 | 119.1° | 119.8° |
| C1 | C2 | C7 | 116.3° | 120.3° |
| C3 | C1 | H2 | 104.2° | 109.4° |
| C1 | C3 | C4 | 106.5° | 109.5° |
| C1 | C3 | H3 | 110.2° | 109.5° |
| C1 | C3 | H4 | 110.2° | 109.5° |
| O1 | C2 | C7 | 124.0° | 119.9° |
| C2 | C7 | O2 | 128.8° | 120.5° |
| C2 | C7 | N5 | 112.7° | 119.0° |
| C4 | C3 | H3 | 110.2° | 109.5° |
| C4 | C3 | H4 | 110.2° | 109.4° |
| C3 | C4 | C5 | 109.9° | 109.5° |
| C3 | C4 | H5 | 109.3° | 109.5° |
| C3 | C4 | H6 | 109.4° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| C5 | C4 | H5 | 109.4° | 109.4° |
| C5 | C4 | H6 | 109.4° | 109.5° |
| C4 | C5 | N2 | 113.3° | 109.5° |
| C4 | C5 | H7 | 108.5° | 109.4° |
| C4 | C5 | H8 | 108.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| N2 | C5 | H7 | 108.5° | 109.4° |
| N2 | C5 | H8 | 108.5° | 109.5° |
| C5 | N2 | C6 | 130.3° | 120.0° |
| C5 | N2 | H9 | 114.9° | 119.9° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| C6 | N2 | H9 | 114.9° | 120.0° |
| N2 | C6 | N3 | 122.6° | 120.0° |
| N2 | C6 | N4 | 120.1° | 120.0° |
| N3 | C6 | N4 | 117.3° | 120.1° |
| C6 | N3 | H10 | 120.0° | 120.0° |
| C6 | N3 | H11 | 120.0° | 120.0° |
| C6 | N4 | H12 | 120.0° | 120.0° |
| C6 | N4 | H13 | 120.0° | 119.9° |
| H10 | N3 | H11 | 120.0° | 120.0° |
| H12 | N4 | H13 | 120.0° | 120.1° |
| O2 | C7 | N5 | 117.9° | 120.5° |
| C8 | N5 | H14 | 116.3° | 122.6° |
| N5 | C8 | C9 | 97.4° | 108.2° |
| N5 | C8 | C10 | 117.7° | 109.7° |
| N5 | C8 | H15 | 110.2° | 109.7° |
| C8 | N5 | C7 | 127.4° | 114.8° |
| H14 | N5 | C7 | 116.3° | 122.7° |
| C9 | C8 | C10 | 112.2° | 109.8° |
| C9 | C8 | H15 | 109.0° | 109.7° |
| C8 | C9 | O3 | 117.3° | 120.5° |
| C8 | C9 | N6 | 112.6° | 119.1° |
| C10 | C8 | H15 | 109.7° | 109.7° |
| C8 | C10 | C11 | 116.1° | 109.5° |
| C8 | C10 | H16 | 107.8° | 109.4° |
| C8 | C10 | H17 | 107.8° | 109.5° |
| O3 | C9 | N6 | 129.6° | 120.4° |
| C11 | C10 | H16 | 107.8° | 109.5° |
| C11 | C10 | H17 | 107.8° | 109.5° |
| C10 | C11 | C12 | 121.4° | 120.0° |
| C10 | C11 | C13 | 119.0° | 120.0° |
| H16 | C10 | H17 | 109.5° | 109.4° |
| C12 | C11 | C13 | 119.6° | 120.0° |
| C11 | C12 | C14 | 119.8° | 120.0° |
| C11 | C12 | H18 | 120.1° | 120.0° |
| C11 | C13 | C15 | 121.3° | 120.0° |
| C11 | C13 | H19 | 119.3° | 120.0° |
| C14 | C12 | H18 | 120.1° | 120.0° |
| C12 | C14 | C16 | 120.6° | 120.0° |
| C12 | C14 | H20 | 119.7° | 120.0° |
| C15 | C13 | H19 | 119.3° | 120.0° |
| C13 | C15 | C16 | 118.5° | 120.0° |
| C13 | C15 | H21 | 120.8° | 120.0° |
| C16 | C14 | H20 | 119.7° | 120.0° |
| C14 | C16 | C15 | 120.2° | 120.0° |
| C14 | C16 | H22 | 119.9° | 120.0° |
| C16 | C15 | H21 | 120.8° | 120.0° |
| C15 | C16 | H22 | 119.9° | 120.0° |
| C17 | N6 | H23 | 121.0° | 122.1° |
| N6 | C17 | C18 | 96.8° | 108.2° |
| N6 | C17 | C19 | 109.1° | 109.7° |
| N6 | C17 | H24 | 111.6° | 109.7° |
| C17 | N6 | C9 | 118.0° | 115.9° |
| H23 | N6 | C9 | 121.0° | 122.0° |
| C18 | C17 | C19 | 117.6° | 109.7° |
| C18 | C17 | H24 | 110.8° | 109.7° |
| C17 | C18 | C26 | 123.1° | 120.2° |
| C17 | C18 | H25 | 118.4° | 120.0° |
| C19 | C17 | H24 | 110.3° | 109.8° |
| C17 | C19 | C20 | 103.6° | 109.5° |
| C17 | C19 | H26 | 110.9° | 109.5° |
| C17 | C19 | H27 | 110.9° | 109.4° |
| C26 | C18 | H25 | 118.4° | 119.9° |
| C18 | C26 | C27 | 122.1° | 119.7° |
| C18 | C26 | H33 | 119.0° | 120.3° |
| C20 | C19 | H26 | 110.9° | 109.5° |
| C20 | C19 | H27 | 110.9° | 109.5° |
| C19 | C20 | C21 | 115.6° | 120.0° |
| C19 | C20 | C22 | 125.2° | 120.0° |
| H26 | C19 | H27 | 109.5° | 109.5° |
| C21 | C20 | C22 | 119.1° | 120.1° |
| C20 | C21 | C23 | 121.9° | 120.1° |
| C20 | C21 | H28 | 119.1° | 119.9° |
| C20 | C22 | C24 | 119.5° | 120.1° |
| C20 | C22 | H29 | 120.2° | 120.0° |
| C23 | C21 | H28 | 119.1° | 120.0° |
| C21 | C23 | C25 | 117.6° | 119.9° |
| C21 | C23 | H30 | 121.2° | 120.0° |
| C24 | C22 | H29 | 120.2° | 120.0° |
| C22 | C24 | C25 | 120.3° | 119.9° |
| C22 | C24 | H31 | 119.8° | 120.0° |
| C25 | C23 | H30 | 121.2° | 120.0° |
| C23 | C25 | C24 | 121.5° | 119.9° |
| C23 | C25 | O4 | 117.9° | 120.1° |
| C25 | C24 | H31 | 119.9° | 120.0° |
| C24 | C25 | O4 | 120.6° | 120.0° |
| C25 | O4 | H32 | 109.5° | 114.0° |
| C27 | C26 | H33 | 118.9° | 120.0° |
| C26 | C27 | O5 | 110.1° | 120.6° |
| C26 | C27 | N8 | 129.7° | 118.8° |
| O5 | C27 | N8 | 120.2° | 120.6° |
| O6 | C28 | H34 | 124.2° | 120.0° |
| O6 | C28 | N7 | 111.7° | 120.0° |
| H34 | C28 | N7 | 124.1° | 120.0° |
| C28 | N7 | C29 | 121.4° | 120.0° |
| C28 | N7 | H35 | 119.3° | 119.9° |
| C29 | N7 | H35 | 119.3° | 120.0° |
| N7 | C29 | C30 | 106.2° | 109.3° |
| N7 | C29 | C31 | 111.6° | 109.3° |
| N7 | C29 | H36 | 111.7° | 109.5° |
| C30 | C29 | C31 | 106.7° | 110.4° |
| C30 | C29 | H36 | 110.2° | 109.3° |
| C29 | C30 | O7 | 116.2° | 120.2° |
| C29 | C30 | N9 | 116.4° | 119.6° |
| C31 | C29 | H36 | 110.3° | 109.0° |
| C29 | C31 | H37 | 109.5° | 109.6° |
| C29 | C31 | H38 | 109.5° | 109.6° |
| C29 | C31 | N8 | 109.4° | 108.5° |
| O7 | C30 | N9 | 127.4° | 120.2° |
| H37 | C31 | H38 | 109.4° | 109.8° |
| H37 | C31 | N8 | 109.5° | 109.7° |
| H38 | C31 | N8 | 109.5° | 109.7° |
| C31 | N8 | H39 | 120.6° | 122.6° |
| C31 | N8 | C27 | 118.8° | 114.7° |
| H39 | N8 | C27 | 120.6° | 122.6° |
| C32 | N9 | C36 | 113.6° | 108.9° |
| N9 | C32 | C33 | 105.5° | 110.6° |
| N9 | C32 | C34 | 104.8° | 107.9° |
| N9 | C32 | H40 | 109.0° | 109.6° |
| C32 | N9 | C30 | 119.2° | 125.7° |
| N9 | C36 | C35 | 103.9° | 107.8° |
| N9 | C36 | H45 | 110.8° | 109.8° |
| N9 | C36 | H46 | 110.8° | 109.8° |
| C36 | N9 | C30 | 127.1° | 125.3° |
| C33 | C32 | C34 | 120.0° | 109.9° |
| C33 | C32 | H40 | 108.3° | 109.3° |
| C32 | C33 | O8 | 116.8° | 119.7° |
| C32 | C33 | N1 | 121.5° | 120.5° |
| C34 | C32 | H40 | 108.8° | 109.5° |
| C32 | C34 | C35 | 108.4° | 106.3° |
| C32 | C34 | H41 | 109.8° | 110.1° |
| C32 | C34 | H42 | 109.8° | 110.1° |
| O8 | C33 | N1 | 121.7° | 119.8° |
| C35 | C34 | H41 | 109.8° | 110.1° |
| C35 | C34 | H42 | 109.7° | 110.1° |
| C34 | C35 | C36 | 109.1° | 105.7° |
| C34 | C35 | H43 | 109.6° | 110.2° |
| C34 | C35 | H44 | 109.6° | 110.2° |
| H41 | C34 | H42 | 109.4° | 110.0° |
| C36 | C35 | H43 | 109.6° | 110.2° |
| C36 | C35 | H44 | 109.6° | 110.1° |
| C35 | C36 | H45 | 110.9° | 109.8° |
| C35 | C36 | H46 | 110.8° | 109.8° |
| H43 | C35 | H44 | 109.4° | 110.3° |
| H45 | C36 | H46 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C33 | 180.0° | 179.6° |
| N1 | C1 | C2 | C3 | 133.4° | 120.1° |
| N1 | C1 | C2 | H2 | 115.1° | 120.1° |
| N1 | C1 | C3 | H2 | 114.5° | 119.8° |
| N1 | C1 | C2 | O1 | 150.4° | 62.1° |
| N1 | C1 | C2 | C7 | 38.5° | 117.8° |
| N1 | C1 | C3 | C4 | 79.8° | 174.0° |
| N1 | C1 | C3 | H3 | 39.7° | 54.0° |
| N1 | C1 | C3 | H4 | 160.6° | 66.0° |
| C1 | N1 | C33 | C32 | 177.8° | 173.4° |
| C1 | N1 | C33 | O8 | 1.1° | 6.6° |
| H1 | N1 | C1 | C2 | 86.4° | 38.5° |
| H1 | N1 | C1 | C3 | 44.8° | 158.6° |
| H1 | N1 | C1 | H2 | 158.8° | 81.6° |
| H1 | N1 | C33 | C32 | 2.2° | 6.2° |
| H1 | N1 | C33 | O8 | 178.9° | 173.7° |
| C2 | C1 | C3 | H2 | 111.7° | 119.8° |
| C1 | C2 | O1 | C7 | 170.3° | 180.0° |
| C2 | C1 | C3 | C4 | 146.3° | 65.5° |
| C2 | C1 | C3 | H3 | 94.2° | 174.5° |
| C2 | C1 | C3 | H4 | 26.8° | 54.4° |
| C1 | C2 | C7 | O2 | 78.4° | 1.7° |
| C1 | C2 | C7 | N5 | 93.2° | 178.3° |
| C2 | C1 | N1 | C33 | 93.6° | 141.8° |
| C3 | C1 | C2 | O1 | 17.0° | 177.7° |
| C3 | C1 | C2 | C7 | 172.0° | 2.3° |
| C1 | C3 | C4 | H3 | 119.5° | 120.0° |
| C1 | C3 | C4 | H4 | 119.5° | 120.0° |
| C1 | C3 | H3 | H4 | 121.4° | 120.1° |
| C1 | C3 | C4 | C5 | 158.7° | 173.7° |
| C1 | C3 | C4 | H5 | 81.2° | 53.7° |
| C1 | C3 | C4 | H6 | 38.6° | 66.2° |
| C3 | C1 | N1 | C33 | 135.2° | 21.7° |
| H2 | C1 | C2 | O1 | 94.5° | 58.0° |
| H2 | C1 | C2 | C7 | 76.5° | 122.1° |
| H2 | C1 | C3 | C4 | 34.7° | 54.3° |
| H2 | C1 | C3 | H3 | 154.2° | 65.7° |
| H2 | C1 | C3 | H4 | 84.9° | 174.2° |
| H2 | C1 | N1 | C33 | 21.2° | 98.1° |
| O1 | C2 | C7 | O2 | 111.1° | 178.3° |
| O1 | C2 | C7 | N5 | 77.3° | 1.7° |
| C2 | C7 | O2 | N5 | 171.2° | 180.0° |
| C2 | C7 | N5 | C8 | 178.6° | 178.6° |
| C2 | C7 | N5 | H14 | 1.4° | 1.5° |
| C4 | C3 | H3 | H4 | 121.4° | 119.9° |
| C3 | C4 | C5 | H5 | 120.0° | 120.0° |
| C3 | C4 | C5 | H6 | 120.1° | 120.0° |
| C3 | C4 | H5 | H6 | 119.8° | 120.0° |
| C3 | C4 | C5 | N2 | 176.8° | 180.0° |
| C3 | C4 | C5 | H7 | 62.7° | 60.0° |
| C3 | C4 | C5 | H8 | 56.2° | 60.0° |
| H3 | C3 | C4 | C5 | 39.2° | 66.3° |
| H3 | C3 | C4 | H5 | 159.2° | 173.7° |
| H3 | C3 | C4 | H6 | 80.9° | 53.8° |
| H4 | C3 | C4 | C5 | 81.8° | 53.7° |
| H4 | C3 | C4 | H5 | 38.3° | 66.3° |
| H4 | C3 | C4 | H6 | 158.2° | 173.7° |
| C5 | C4 | H5 | H6 | 119.8° | 120.0° |
| C4 | C5 | N2 | H7 | 120.6° | 120.0° |
| C4 | C5 | N2 | H8 | 120.6° | 120.1° |
| C4 | C5 | H7 | H8 | 118.3° | 120.0° |
| C4 | C5 | N2 | C6 | 163.0° | 180.0° |
| C4 | C5 | N2 | H9 | 16.9° | 0.0° |
| H5 | C4 | C5 | N2 | 56.8° | 60.0° |
| H5 | C4 | C5 | H7 | 177.3° | 180.0° |
| H5 | C4 | C5 | H8 | 63.8° | 60.1° |
| H6 | C4 | C5 | N2 | 63.1° | 59.9° |
| H6 | C4 | C5 | H7 | 57.4° | 60.1° |
| H6 | C4 | C5 | H8 | 176.3° | 180.0° |
| N2 | C5 | H7 | H8 | 118.3° | 120.0° |
| C5 | N2 | C6 | H9 | 180.0° | 180.0° |
| C5 | N2 | C6 | N3 | 170.2° | 0.0° |
| C5 | N2 | C6 | N4 | 8.2° | 180.0° |
| H7 | C5 | N2 | C6 | 76.4° | 60.0° |
| H7 | C5 | N2 | H9 | 103.7° | 120.0° |
| H8 | C5 | N2 | C6 | 42.5° | 60.0° |
| H8 | C5 | N2 | H9 | 137.5° | 120.0° |
| N2 | C6 | N3 | N4 | 178.5° | 180.0° |
| N2 | C6 | N3 | H10 | 178.5° | 0.1° |
| N2 | C6 | N3 | H11 | 1.5° | 180.0° |
| N2 | C6 | N4 | H12 | 178.5° | 0.0° |
| N2 | C6 | N4 | H13 | 1.4° | 180.0° |
| H9 | N2 | C6 | N3 | 9.8° | 180.0° |
| H9 | N2 | C6 | N4 | 171.8° | 0.0° |
| C6 | N3 | H10 | H11 | 180.0° | 179.9° |
| N3 | C6 | N4 | H12 | 0.0° | 180.0° |
| N3 | C6 | N4 | H13 | 180.0° | 0.0° |
| N4 | C6 | N3 | H10 | 0.0° | 180.0° |
| N4 | C6 | N3 | H11 | 180.0° | 0.0° |
| C6 | N4 | H12 | H13 | 180.0° | 180.0° |
| O2 | C7 | N5 | C8 | 8.8° | 1.4° |
| O2 | C7 | N5 | H14 | 171.2° | 178.5° |
| C8 | N5 | H14 | C7 | 180.0° | 179.9° |
| N5 | C8 | C9 | C10 | 124.0° | 119.7° |
| N5 | C8 | C9 | H15 | 114.3° | 119.7° |
| N5 | C8 | C10 | H15 | 127.0° | 120.6° |
| N5 | C8 | C9 | O3 | 54.1° | 12.4° |
| N5 | C8 | C10 | C11 | 44.8° | 65.0° |
| N5 | C8 | C10 | H16 | 76.2° | 175.0° |
| N5 | C8 | C10 | H17 | 165.7° | 55.1° |
| N5 | C8 | C9 | N6 | 118.8° | 167.7° |
| H14 | N5 | C8 | C9 | 24.0° | 94.8° |
| H14 | N5 | C8 | C10 | 95.9° | 24.9° |
| H14 | N5 | C8 | H15 | 137.3° | 145.5° |
| C9 | C8 | C10 | H15 | 121.3° | 120.7° |
| C8 | C9 | O3 | N6 | 171.5° | 179.9° |
| C9 | C8 | C10 | C11 | 66.9° | 176.3° |
| C9 | C8 | C10 | H16 | 172.1° | 56.3° |
| C9 | C8 | C10 | H17 | 54.0° | 63.7° |
| C8 | C9 | N6 | C17 | 172.1° | 178.2° |
| C8 | C9 | N6 | H23 | 7.9° | 1.8° |
| C9 | C8 | N5 | C7 | 156.1° | 85.2° |
| C10 | C8 | C9 | O3 | 69.9° | 107.3° |
| C8 | C10 | C11 | H16 | 121.0° | 120.0° |
| C8 | C10 | C11 | H17 | 120.9° | 120.0° |
| C8 | C10 | H16 | H17 | 117.0° | 120.0° |
| C8 | C10 | C11 | C12 | 90.0° | 90.0° |
| C8 | C10 | C11 | C13 | 91.7° | 90.3° |
| C10 | C8 | N5 | C7 | 84.1° | 155.1° |
| C10 | C8 | C9 | N6 | 117.2° | 72.7° |
| H15 | C8 | C9 | O3 | 168.5° | 132.1° |
| H15 | C8 | C10 | C11 | 171.8° | 55.6° |
| H15 | C8 | C10 | H16 | 50.8° | 64.4° |
| H15 | C8 | C10 | H17 | 67.2° | 175.7° |
| H15 | C8 | N5 | C7 | 42.7° | 34.5° |
| H15 | C8 | C9 | N6 | 4.5° | 48.0° |
| O3 | C9 | N6 | C17 | 0.2° | 1.8° |
| O3 | C9 | N6 | H23 | 179.8° | 178.2° |
| C11 | C10 | H16 | H17 | 117.0° | 120.0° |
| C10 | C11 | C12 | C13 | 178.2° | 179.8° |
| C10 | C11 | C12 | C14 | 177.3° | 180.0° |
| C10 | C11 | C12 | H18 | 2.7° | 0.0° |
| C10 | C11 | C13 | C15 | 175.6° | 180.0° |
| C10 | C11 | C13 | H19 | 4.4° | 0.1° |
| H16 | C10 | C11 | C12 | 149.0° | 30.0° |
| H16 | C10 | C11 | C13 | 29.2° | 149.8° |
| H17 | C10 | C11 | C12 | 30.9° | 150.0° |
| H17 | C10 | C11 | C13 | 147.4° | 29.8° |
| C11 | C12 | C14 | H18 | 180.0° | 180.0° |
| C12 | C11 | C13 | C15 | 2.7° | 0.2° |
| C12 | C11 | C13 | H19 | 177.3° | 179.7° |
| C11 | C12 | C14 | C16 | 1.2° | 0.0° |
| C11 | C12 | C14 | H20 | 178.8° | 179.9° |
| C13 | C11 | C12 | C14 | 1.0° | 0.3° |
| C13 | C11 | C12 | H18 | 179.0° | 179.7° |
| C11 | C13 | C15 | H19 | 180.0° | 179.9° |
| C11 | C13 | C15 | C16 | 2.2° | 0.0° |
| C11 | C13 | C15 | H21 | 177.8° | 180.0° |
| C12 | C14 | C16 | H20 | 180.0° | 180.0° |
| C12 | C14 | C16 | C15 | 1.6° | 0.2° |
| C12 | C14 | C16 | H22 | 178.3° | 179.9° |
| H18 | C12 | C14 | C16 | 178.8° | 180.0° |
| H18 | C12 | C14 | H20 | 1.2° | 0.1° |
| C13 | C15 | C16 | C14 | 0.1° | 0.2° |
| C13 | C15 | C16 | H21 | 180.0° | 180.0° |
| C13 | C15 | C16 | H22 | 180.0° | 179.9° |
| H19 | C13 | C15 | C16 | 177.8° | 179.9° |
| H19 | C13 | C15 | H21 | 2.2° | 0.0° |
| C14 | C16 | C15 | H22 | 180.0° | 179.9° |
| C14 | C16 | C15 | H21 | 179.9° | 179.8° |
| H20 | C14 | C16 | C15 | 178.4° | 179.8° |
| H20 | C14 | C16 | H22 | 1.7° | 0.0° |
| H21 | C15 | C16 | H22 | 0.0° | 0.1° |
| C17 | N6 | H23 | C9 | 180.0° | 180.0° |
| N6 | C17 | C18 | C19 | 115.7° | 119.7° |
| N6 | C17 | C18 | H24 | 116.2° | 119.7° |
| N6 | C17 | C19 | H24 | 122.9° | 120.6° |
| N6 | C17 | C18 | C26 | 157.1° | 97.4° |
| N6 | C17 | C18 | H25 | 22.9° | 82.6° |
| N6 | C17 | C19 | C20 | 59.6° | 65.0° |
| N6 | C17 | C19 | H26 | 59.4° | 55.0° |
| N6 | C17 | C19 | H27 | 178.7° | 175.0° |
| H23 | N6 | C17 | C18 | 74.2° | 107.9° |
| H23 | N6 | C17 | C19 | 48.2° | 11.7° |
| H23 | N6 | C17 | H24 | 170.3° | 132.4° |
| C18 | C17 | C19 | H24 | 128.3° | 120.6° |
| C17 | C18 | C26 | H25 | 180.0° | 180.0° |
| C18 | C17 | C19 | C20 | 168.5° | 176.2° |
| C18 | C17 | C19 | H26 | 49.4° | 63.8° |
| C18 | C17 | C19 | H27 | 72.5° | 56.2° |
| C17 | C18 | C26 | C27 | 178.5° | 178.8° |
| C17 | C18 | C26 | H33 | 1.5° | 2.0° |
| C18 | C17 | N6 | C9 | 105.8° | 72.1° |
| C19 | C17 | C18 | C26 | 41.3° | 143.0° |
| C19 | C17 | C18 | H25 | 138.7° | 37.1° |
| C17 | C19 | C20 | H26 | 119.0° | 120.1° |
| C17 | C19 | C20 | H27 | 119.1° | 119.9° |
| C17 | C19 | H26 | H27 | 122.7° | 120.0° |
| C17 | C19 | C20 | C21 | 68.3° | 90.0° |
| C17 | C19 | C20 | C22 | 108.5° | 90.2° |
| C19 | C17 | N6 | C9 | 131.8° | 168.3° |
| H24 | C17 | C18 | C26 | 86.7° | 22.3° |
| H24 | C17 | C18 | H25 | 93.3° | 157.7° |
| H24 | C17 | C19 | C20 | 63.3° | 55.6° |
| H24 | C17 | C19 | H26 | 177.7° | 175.6° |
| H24 | C17 | C19 | H27 | 55.8° | 64.4° |
| H24 | C17 | N6 | C9 | 9.7° | 47.6° |
| C18 | C26 | C27 | H33 | 180.0° | 179.2° |
| C18 | C26 | C27 | O5 | 178.8° | 0.5° |
| C18 | C26 | C27 | N8 | 0.4° | 179.5° |
| H25 | C18 | C26 | C27 | 1.5° | 1.1° |
| H25 | C18 | C26 | H33 | 178.5° | 178.0° |
| C20 | C19 | H26 | H27 | 122.7° | 120.0° |
| C19 | C20 | C21 | C22 | 177.0° | 179.7° |
| C19 | C20 | C21 | C23 | 177.8° | 180.0° |
| C19 | C20 | C21 | H28 | 2.2° | 0.0° |
| C19 | C20 | C22 | C24 | 176.3° | 180.0° |
| C19 | C20 | C22 | H29 | 3.7° | 0.0° |
| H26 | C19 | C20 | C21 | 172.7° | 30.0° |
| H26 | C19 | C20 | C22 | 10.6° | 149.7° |
| H27 | C19 | C20 | C21 | 50.8° | 150.1° |
| H27 | C19 | C20 | C22 | 132.5° | 29.7° |
| C20 | C21 | C23 | H28 | 180.0° | 180.0° |
| C21 | C20 | C22 | C24 | 0.3° | 0.3° |
| C21 | C20 | C22 | H29 | 179.7° | 179.7° |
| C20 | C21 | C23 | C25 | 1.3° | 0.1° |
| C20 | C21 | C23 | H30 | 178.7° | 180.0° |
| C22 | C20 | C21 | C23 | 0.9° | 0.2° |
| C22 | C20 | C21 | H28 | 179.2° | 179.8° |
| C20 | C22 | C24 | H29 | 180.0° | 180.0° |
| C20 | C22 | C24 | C25 | 1.0° | 0.0° |
| C20 | C22 | C24 | H31 | 179.0° | 179.9° |
| C21 | C23 | C25 | H30 | 180.0° | 179.9° |
| C21 | C23 | C25 | C24 | 0.5° | 0.3° |
| C21 | C23 | C25 | O4 | 179.4° | 179.9° |
| H28 | C21 | C23 | C25 | 178.7° | 180.0° |
| H28 | C21 | C23 | H30 | 1.3° | 0.0° |
| C22 | C24 | C25 | C23 | 0.6° | 0.3° |
| C22 | C24 | C25 | H31 | 180.0° | 179.9° |
| C22 | C24 | C25 | O4 | 179.5° | 180.0° |
| H29 | C22 | C24 | C25 | 179.0° | 180.0° |
| H29 | C22 | C24 | H31 | 1.0° | 0.1° |
| C23 | C25 | C24 | O4 | 179.9° | 179.7° |
| C23 | C25 | C24 | H31 | 179.4° | 179.6° |
| C23 | C25 | O4 | H32 | 180.0° | 90.0° |
| H30 | C23 | C25 | C24 | 179.4° | 179.7° |
| H30 | C23 | C25 | O4 | 0.6° | 0.0° |
| C24 | C25 | O4 | H32 | 0.1° | 89.7° |
| H31 | C24 | C25 | O4 | 0.5° | 0.1° |
| C26 | C27 | O5 | N8 | 179.2° | 180.0° |
| C26 | C27 | N8 | C31 | 178.1° | 174.9° |
| C26 | C27 | N8 | H39 | 2.0° | 5.0° |
| H33 | C26 | C27 | O5 | 1.2° | 178.7° |
| H33 | C26 | C27 | N8 | 179.7° | 1.3° |
| O5 | C27 | N8 | C31 | 2.9° | 5.1° |
| O5 | C27 | N8 | H39 | 177.1° | 175.0° |
| O6 | C28 | H34 | N7 | 180.0° | 180.0° |
| O6 | C28 | N7 | C29 | 50.2° | 0.0° |
| O6 | C28 | N7 | H35 | 129.8° | 180.0° |
| H34 | C28 | N7 | C29 | 129.8° | 180.0° |
| H34 | C28 | N7 | H35 | 50.2° | 0.0° |
| C28 | N7 | C29 | H35 | 180.0° | 180.0° |
| C28 | N7 | C29 | C30 | 141.6° | 155.0° |
| C28 | N7 | C29 | C31 | 102.5° | 84.1° |
| C28 | N7 | C29 | H36 | 21.5° | 35.3° |
| N7 | C29 | C30 | C31 | 119.2° | 120.3° |
| N7 | C29 | C30 | H36 | 121.1° | 119.8° |
| N7 | C29 | C31 | H36 | 124.7° | 119.6° |
| N7 | C29 | C30 | O7 | 57.8° | 74.9° |
| N7 | C29 | C31 | H37 | 70.8° | 173.4° |
| N7 | C29 | C31 | H38 | 49.2° | 66.0° |
| N7 | C29 | C31 | N8 | 169.2° | 53.7° |
| N7 | C29 | C30 | N9 | 125.0° | 105.2° |
| H35 | N7 | C29 | C30 | 38.4° | 25.0° |
| H35 | N7 | C29 | C31 | 77.5° | 95.9° |
| H35 | N7 | C29 | H36 | 158.5° | 144.8° |
| C30 | C29 | C31 | H36 | 119.7° | 120.1° |
| C29 | C30 | O7 | N9 | 176.8° | 179.9° |
| C30 | C29 | C31 | H37 | 173.6° | 53.1° |
| C30 | C29 | C31 | H38 | 66.4° | 173.7° |
| C30 | C29 | C31 | N8 | 53.7° | 66.6° |
| C29 | C30 | N9 | C32 | 179.0° | 174.5° |
| C29 | C30 | N9 | C36 | 4.4° | 5.2° |
| C31 | C29 | C30 | O7 | 61.4° | 45.4° |
| C29 | C31 | H37 | H38 | 120.0° | 120.5° |
| C29 | C31 | H37 | N8 | 119.9° | 119.0° |
| C29 | C31 | H38 | N8 | 119.9° | 119.0° |
| C29 | C31 | N8 | H39 | 55.5° | 24.9° |
| C29 | C31 | N8 | C27 | 124.5° | 155.0° |
| C31 | C29 | C30 | N9 | 115.8° | 134.5° |
| H36 | C29 | C30 | O7 | 178.9° | 165.3° |
| H36 | C29 | C31 | H37 | 54.0° | 66.9° |
| H36 | C29 | C31 | H38 | 174.0° | 53.6° |
| H36 | C29 | C31 | N8 | 66.0° | 173.3° |
| H36 | C29 | C30 | N9 | 3.9° | 14.6° |
| O7 | C30 | N9 | C32 | 2.2° | 5.6° |
| O7 | C30 | N9 | C36 | 178.8° | 174.7° |
| H37 | C31 | H38 | N8 | 120.0° | 120.5° |
| H37 | C31 | N8 | H39 | 175.5° | 144.6° |
| H37 | C31 | N8 | C27 | 4.5° | 35.3° |
| H38 | C31 | N8 | H39 | 64.5° | 94.8° |
| H38 | C31 | N8 | C27 | 115.5° | 85.3° |
| C31 | N8 | H39 | C27 | 180.0° | 179.9° |
| C32 | N9 | C36 | C30 | 176.7° | 179.7° |
| N9 | C32 | C33 | C34 | 117.8° | 119.1° |
| N9 | C32 | C33 | H40 | 116.5° | 120.7° |
| N9 | C32 | C34 | H40 | 116.4° | 119.2° |
| N9 | C32 | C33 | O8 | 33.2° | 65.3° |
| N9 | C32 | C34 | C35 | 0.9° | 7.8° |
| N9 | C32 | C34 | H41 | 120.8° | 111.5° |
| N9 | C32 | C34 | H42 | 118.9° | 127.0° |
| C32 | N9 | C36 | C35 | 5.4° | 18.8° |
| C32 | N9 | C36 | H45 | 124.5° | 100.8° |
| C32 | N9 | C36 | H46 | 113.7° | 138.4° |
| N9 | C32 | C33 | N1 | 143.6° | 114.6° |
| C36 | N9 | C32 | C33 | 123.5° | 136.8° |
| C36 | N9 | C32 | C34 | 4.1° | 16.6° |
| C36 | N9 | C32 | H40 | 120.4° | 102.7° |
| N9 | C36 | C35 | C34 | 4.6° | 13.4° |
| N9 | C36 | C35 | H45 | 119.1° | 119.6° |
| N9 | C36 | C35 | H46 | 119.1° | 119.6° |
| N9 | C36 | C35 | H43 | 124.5° | 105.7° |
| N9 | C36 | C35 | H44 | 115.4° | 132.5° |
| N9 | C36 | H45 | H46 | 122.6° | 120.8° |
| C33 | C32 | C34 | H40 | 125.5° | 120.0° |
| C32 | C33 | O8 | N1 | 176.8° | 179.9° |
| C33 | C32 | C34 | C35 | 117.2° | 128.5° |
| C33 | C32 | C34 | H41 | 2.6° | 9.2° |
| C33 | C32 | C34 | H42 | 123.0° | 112.3° |
| C33 | C32 | N9 | C30 | 59.5° | 43.5° |
| C34 | C32 | C33 | O8 | 84.6° | 53.7° |
| C32 | C34 | C35 | H41 | 119.8° | 119.3° |
| C32 | C34 | C35 | H42 | 119.8° | 119.3° |
| C32 | C34 | H41 | H42 | 120.5° | 121.5° |
| C32 | C34 | C35 | C36 | 2.3° | 3.4° |
| C32 | C34 | C35 | H43 | 122.3° | 115.6° |
| C32 | C34 | C35 | H44 | 117.6° | 122.4° |
| C34 | C32 | N9 | C30 | 172.9° | 163.7° |
| C34 | C32 | C33 | N1 | 98.6° | 126.3° |
| H40 | C32 | C33 | O8 | 149.7° | 173.9° |
| H40 | C32 | C34 | C35 | 117.3° | 111.5° |
| H40 | C32 | C34 | H41 | 122.8° | 129.2° |
| H40 | C32 | C34 | H42 | 2.5° | 7.8° |
| H40 | C32 | N9 | C30 | 56.6° | 77.1° |
| H40 | C32 | C33 | N1 | 27.1° | 6.1° |
| C35 | C34 | H41 | H42 | 120.5° | 121.5° |
| C34 | C35 | C36 | H43 | 120.0° | 119.1° |
| C34 | C35 | C36 | H44 | 119.9° | 119.1° |
| C34 | C35 | H43 | H44 | 120.2° | 121.9° |
| C34 | C35 | C36 | H45 | 123.7° | 106.2° |
| C34 | C35 | C36 | H46 | 114.5° | 133.0° |
| H41 | C34 | C35 | C36 | 117.5° | 122.7° |
| H41 | C34 | C35 | H43 | 2.4° | 3.6° |
| H41 | C34 | C35 | H44 | 122.5° | 118.3° |
| H42 | C34 | C35 | C36 | 122.2° | 115.9° |
| H42 | C34 | C35 | H43 | 117.9° | 125.1° |
| H42 | C34 | C35 | H44 | 2.2° | 3.2° |
| C36 | C35 | H43 | H44 | 120.2° | 121.8° |
| C35 | C36 | H45 | H46 | 122.6° | 120.8° |
| C35 | C36 | N9 | C30 | 171.3° | 161.5° |
| H43 | C35 | C36 | H45 | 116.3° | 134.7° |
| H43 | C35 | C36 | H46 | 5.5° | 13.9° |
| H44 | C35 | C36 | H45 | 3.7° | 12.9° |
| H44 | C35 | C36 | H46 | 125.5° | 107.9° |
| H45 | C36 | N9 | C30 | 52.2° | 78.9° |
| H46 | C36 | N9 | C30 | 69.6° | 41.9° |
