PRD_001233
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SE1 | C3 | sing | 1.99Å | 1.94Å | |
| C3 | C2 | doub | 1.36Å | 1.35Å | |
| N1 | C2 | sing | 1.34Å | 1.29Å | |
| C2 | C1 | sing | 1.48Å | 1.37Å | |
| C1 | O1 | doub | 1.22Å | 1.21Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | C4 | sing | 1.48Å | 1.47Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C6 | sing | 1.53Å | 1.55Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | C12 | doub | 1.38Å | 1.34Å | Aromatic |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.38Å | 1.34Å | Aromatic |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| SE2 | C15 | sing | 1.98Å | 1.94Å | |
| C15 | C14 | doub | 1.36Å | 1.35Å | |
| N3 | C14 | sing | 1.34Å | 1.28Å | |
| C14 | C13 | sing | 1.48Å | 1.37Å | |
| C13 | O2 | doub | 1.22Å | 1.21Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | C16 | sing | 1.48Å | 1.47Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C16 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.35Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.34Å | Aromatic |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | C23 | doub | 1.38Å | 1.34Å | Aromatic |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | C24 | doub | 1.38Å | 1.34Å | Aromatic |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.38Å | 1.34Å | Aromatic |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| SE3 | C27 | sing | 1.98Å | 1.93Å | |
| C27 | C26 | doub | 1.36Å | 1.36Å | |
| N5 | C26 | sing | 1.34Å | 1.27Å | |
| C26 | C25 | sing | 1.47Å | 1.38Å | |
| C25 | O3 | doub | 1.22Å | 1.20Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| N6 | C28 | sing | 1.48Å | 1.48Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.51Å | 1.53Å | |
| C28 | C30 | sing | 1.53Å | 1.55Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | doub | 1.38Å | 1.35Å | Aromatic |
| C31 | C33 | sing | 1.38Å | 1.34Å | Aromatic |
| C32 | C34 | sing | 1.38Å | 1.35Å | Aromatic |
| C32 | H26 | sing | 1.08Å | 1.08Å | |
| C33 | C35 | doub | 1.38Å | 1.33Å | Aromatic |
| C33 | H27 | sing | 1.08Å | 1.08Å | |
| C34 | C36 | doub | 1.38Å | 1.34Å | Aromatic |
| C34 | H28 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | sing | 1.38Å | 1.33Å | Aromatic |
| C35 | H29 | sing | 1.08Å | 1.08Å | |
| C36 | H30 | sing | 1.08Å | 1.08Å | |
| C1 | N2 | sing | 1.36Å | 1.37Å | |
| SE1 | C29 | sing | 1.99Å | 1.94Å | |
| N1 | C29 | doub | 1.30Å | 1.28Å | |
| C5 | SE2 | sing | 1.99Å | 1.93Å | |
| C5 | N3 | doub | 1.30Å | 1.27Å | |
| C13 | N4 | sing | 1.36Å | 1.38Å | |
| C17 | N5 | doub | 1.30Å | 1.27Å | |
| C17 | SE3 | sing | 1.99Å | 1.93Å | |
| C25 | N6 | sing | 1.36Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SE1 | C3 | C2 | 109.6° | 100.1° |
| SE1 | C3 | H1 | 125.2° | 129.9° |
| C3 | SE1 | C29 | 82.0° | 90.9° |
| C3 | C2 | N1 | 117.4° | 122.8° |
| C3 | C2 | C1 | 120.4° | 118.1° |
| C2 | C3 | H1 | 125.2° | 130.0° |
| N1 | C2 | C1 | 122.2° | 119.1° |
| C2 | N1 | C29 | 120.1° | 125.4° |
| C2 | C1 | O1 | 126.1° | 120.0° |
| C2 | C1 | N2 | 113.1° | 120.1° |
| O1 | C1 | N2 | 120.8° | 119.9° |
| C4 | N2 | H2 | 118.9° | 122.1° |
| N2 | C4 | C5 | 108.2° | 109.5° |
| N2 | C4 | C6 | 112.7° | 109.5° |
| N2 | C4 | H3 | 109.6° | 109.5° |
| C4 | N2 | C1 | 122.2° | 115.9° |
| H2 | N2 | C1 | 118.9° | 122.1° |
| C5 | C4 | C6 | 108.7° | 109.5° |
| C5 | C4 | H3 | 109.1° | 109.4° |
| C4 | C5 | SE2 | 124.7° | 129.3° |
| C4 | C5 | N3 | 121.5° | 130.0° |
| C6 | C4 | H3 | 108.5° | 109.4° |
| C4 | C6 | C7 | 112.4° | 109.4° |
| C4 | C6 | H4 | 108.8° | 109.5° |
| C4 | C6 | H5 | 108.8° | 109.5° |
| C7 | C6 | H4 | 108.7° | 109.4° |
| C7 | C6 | H5 | 108.8° | 109.4° |
| C6 | C7 | C8 | 120.8° | 120.0° |
| C6 | C7 | C9 | 121.9° | 120.0° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| C8 | C7 | C9 | 117.3° | 120.0° |
| C7 | C8 | C10 | 121.4° | 120.0° |
| C7 | C8 | H6 | 119.3° | 120.0° |
| C7 | C9 | C11 | 121.5° | 120.0° |
| C7 | C9 | H7 | 119.2° | 120.0° |
| C10 | C8 | H6 | 119.3° | 120.0° |
| C8 | C10 | C12 | 120.3° | 120.0° |
| C8 | C10 | H8 | 119.9° | 120.0° |
| C11 | C9 | H7 | 119.3° | 120.0° |
| C9 | C11 | C12 | 120.1° | 120.0° |
| C9 | C11 | H9 | 120.0° | 120.0° |
| C12 | C10 | H8 | 119.9° | 119.9° |
| C10 | C12 | C11 | 119.5° | 120.0° |
| C10 | C12 | H10 | 120.3° | 120.0° |
| C12 | C11 | H9 | 119.9° | 120.0° |
| C11 | C12 | H10 | 120.3° | 120.0° |
| SE2 | C15 | C14 | 110.9° | 100.1° |
| SE2 | C15 | H11 | 124.5° | 130.0° |
| C15 | SE2 | C5 | 80.0° | 90.9° |
| C15 | C14 | N3 | 116.9° | 122.7° |
| C15 | C14 | C13 | 120.6° | 118.2° |
| C14 | C15 | H11 | 124.5° | 129.9° |
| N3 | C14 | C13 | 122.3° | 119.1° |
| C14 | N3 | C5 | 118.3° | 125.5° |
| C14 | C13 | O2 | 125.3° | 119.8° |
| C14 | C13 | N4 | 112.0° | 120.4° |
| O2 | C13 | N4 | 122.7° | 119.8° |
| C16 | N4 | H12 | 116.3° | 122.2° |
| N4 | C16 | C17 | 101.9° | 109.8° |
| N4 | C16 | C18 | 114.0° | 109.4° |
| N4 | C16 | H13 | 110.5° | 109.4° |
| C16 | N4 | C13 | 127.3° | 115.8° |
| H12 | N4 | C13 | 116.3° | 122.1° |
| C17 | C16 | C18 | 110.3° | 109.4° |
| C17 | C16 | H13 | 110.2° | 109.4° |
| C16 | C17 | N5 | 120.1° | 130.2° |
| C16 | C17 | SE3 | 125.9° | 129.1° |
| C18 | C16 | H13 | 109.6° | 109.4° |
| C16 | C18 | C19 | 113.3° | 109.5° |
| C16 | C18 | H14 | 108.5° | 109.5° |
| C16 | C18 | H15 | 108.5° | 109.4° |
| C19 | C18 | H14 | 108.5° | 109.5° |
| C19 | C18 | H15 | 108.5° | 109.5° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C18 | C19 | C21 | 121.9° | 120.0° |
| H14 | C18 | H15 | 109.5° | 109.4° |
| C20 | C19 | C21 | 117.9° | 120.0° |
| C19 | C20 | C22 | 121.3° | 120.0° |
| C19 | C20 | H16 | 119.3° | 120.0° |
| C19 | C21 | C23 | 121.1° | 120.0° |
| C19 | C21 | H17 | 119.5° | 120.0° |
| C22 | C20 | H16 | 119.3° | 120.0° |
| C20 | C22 | C24 | 119.8° | 120.0° |
| C20 | C22 | H18 | 120.1° | 119.9° |
| C23 | C21 | H17 | 119.5° | 120.1° |
| C21 | C23 | C24 | 119.9° | 120.1° |
| C21 | C23 | H19 | 120.1° | 120.0° |
| C24 | C22 | H18 | 120.1° | 120.0° |
| C22 | C24 | C23 | 120.0° | 119.9° |
| C22 | C24 | H20 | 120.0° | 120.0° |
| C24 | C23 | H19 | 120.1° | 120.0° |
| C23 | C24 | H20 | 120.0° | 120.1° |
| SE3 | C27 | C26 | 110.9° | 100.1° |
| SE3 | C27 | H21 | 124.5° | 130.0° |
| C27 | SE3 | C17 | 80.0° | 90.9° |
| C27 | C26 | N5 | 116.8° | 122.7° |
| C27 | C26 | C25 | 120.5° | 118.0° |
| C26 | C27 | H21 | 124.6° | 129.9° |
| N5 | C26 | C25 | 122.3° | 119.3° |
| C26 | N5 | C17 | 118.2° | 125.5° |
| C26 | C25 | O3 | 121.5° | 119.6° |
| C26 | C25 | N6 | 119.7° | 120.7° |
| O3 | C25 | N6 | 118.7° | 119.7° |
| C28 | N6 | H22 | 119.0° | 122.1° |
| N6 | C28 | C29 | 104.0° | 109.8° |
| N6 | C28 | C30 | 109.1° | 109.4° |
| N6 | C28 | H23 | 109.4° | 109.4° |
| C28 | N6 | C25 | 122.1° | 115.7° |
| H22 | N6 | C25 | 119.0° | 122.2° |
| C29 | C28 | C30 | 116.9° | 109.4° |
| C29 | C28 | H23 | 108.7° | 109.4° |
| C28 | C29 | SE1 | 129.2° | 129.2° |
| C28 | C29 | N1 | 119.8° | 130.1° |
| C30 | C28 | H23 | 108.5° | 109.4° |
| C28 | C30 | C31 | 113.3° | 109.5° |
| C28 | C30 | H24 | 108.5° | 109.5° |
| C28 | C30 | H25 | 108.5° | 109.5° |
| C31 | C30 | H24 | 108.5° | 109.5° |
| C31 | C30 | H25 | 108.5° | 109.4° |
| C30 | C31 | C32 | 122.4° | 120.0° |
| C30 | C31 | C33 | 118.6° | 120.0° |
| H24 | C30 | H25 | 109.5° | 109.4° |
| C32 | C31 | C33 | 118.9° | 120.0° |
| C31 | C32 | C34 | 120.1° | 120.0° |
| C31 | C32 | H26 | 120.0° | 120.0° |
| C31 | C33 | C35 | 120.8° | 120.0° |
| C31 | C33 | H27 | 119.6° | 120.0° |
| C34 | C32 | H26 | 120.0° | 120.1° |
| C32 | C34 | C36 | 120.1° | 120.0° |
| C32 | C34 | H28 | 119.9° | 120.0° |
| C35 | C33 | H27 | 119.6° | 120.0° |
| C33 | C35 | C36 | 120.7° | 120.0° |
| C33 | C35 | H29 | 119.6° | 120.0° |
| C36 | C34 | H28 | 120.0° | 120.0° |
| C34 | C36 | C35 | 119.4° | 120.0° |
| C34 | C36 | H30 | 120.3° | 120.0° |
| C36 | C35 | H29 | 119.6° | 120.0° |
| C35 | C36 | H30 | 120.3° | 120.0° |
| SE1 | C29 | N1 | 110.9° | 100.8° |
| SE2 | C5 | N3 | 113.8° | 100.7° |
| N5 | C17 | SE3 | 114.0° | 100.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SE1 | C3 | C2 | H1 | 180.0° | 179.9° |
| SE1 | C3 | C2 | N1 | 0.9° | 0.2° |
| SE1 | C3 | C2 | C1 | 179.7° | 179.9° |
| C3 | SE1 | C29 | C28 | 179.0° | 179.7° |
| C3 | SE1 | C29 | N1 | 0.2° | 0.2° |
| C3 | C2 | N1 | C1 | 178.8° | 179.7° |
| C3 | C2 | C1 | O1 | 12.2° | 0.9° |
| C3 | C2 | C1 | N2 | 168.1° | 178.8° |
| C2 | C3 | SE1 | C29 | 0.3° | 0.2° |
| C3 | C2 | N1 | C29 | 1.2° | 0.1° |
| N1 | C2 | C1 | O1 | 166.6° | 178.8° |
| N1 | C2 | C3 | H1 | 179.1° | 179.9° |
| C2 | N1 | C29 | C28 | 179.7° | 179.8° |
| N1 | C2 | C1 | N2 | 13.1° | 1.6° |
| C2 | N1 | C29 | SE1 | 0.8° | 0.1° |
| C2 | C1 | O1 | N2 | 179.7° | 179.7° |
| C1 | C2 | C3 | H1 | 0.3° | 0.2° |
| C2 | C1 | N2 | C4 | 179.1° | 177.6° |
| C2 | C1 | N2 | H2 | 0.9° | 2.4° |
| C1 | C2 | N1 | C29 | 180.0° | 179.8° |
| O1 | C1 | N2 | C4 | 0.6° | 2.8° |
| O1 | C1 | N2 | H2 | 179.4° | 177.3° |
| H1 | C3 | SE1 | C29 | 179.7° | 179.9° |
| C4 | N2 | H2 | C1 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 122.7° | 120.0° |
| N2 | C4 | C5 | H3 | 119.1° | 120.0° |
| N2 | C4 | C6 | H3 | 121.6° | 120.0° |
| N2 | C4 | C6 | C7 | 137.8° | 54.2° |
| N2 | C4 | C6 | H4 | 101.8° | 174.1° |
| N2 | C4 | C6 | H5 | 17.3° | 65.8° |
| N2 | C4 | C5 | SE2 | 121.1° | 161.6° |
| N2 | C4 | C5 | N3 | 60.5° | 18.4° |
| H2 | N2 | C4 | C5 | 91.6° | 20.6° |
| H2 | N2 | C4 | C6 | 28.6° | 140.7° |
| H2 | N2 | C4 | H3 | 149.6° | 99.3° |
| C5 | C4 | C6 | H3 | 118.5° | 119.9° |
| C5 | C4 | C6 | C7 | 17.9° | 65.8° |
| C5 | C4 | C6 | H4 | 138.3° | 54.1° |
| C5 | C4 | C6 | H5 | 102.6° | 174.2° |
| C4 | C5 | SE2 | C15 | 178.6° | 179.4° |
| C4 | C5 | N3 | C14 | 176.8° | 179.3° |
| C5 | C4 | N2 | C1 | 88.4° | 159.4° |
| C4 | C5 | SE2 | N3 | 178.5° | 180.0° |
| C4 | C6 | C7 | H4 | 120.4° | 120.0° |
| C4 | C6 | C7 | H5 | 120.4° | 120.0° |
| C4 | C6 | H4 | H5 | 118.7° | 120.1° |
| C4 | C6 | C7 | C8 | 110.3° | 81.2° |
| C4 | C6 | C7 | C9 | 68.6° | 99.1° |
| C6 | C4 | N2 | C1 | 151.4° | 39.4° |
| C6 | C4 | C5 | SE2 | 116.2° | 41.6° |
| C6 | C4 | C5 | N3 | 62.2° | 138.4° |
| H3 | C4 | C6 | C7 | 100.6° | 174.2° |
| H3 | C4 | C6 | H4 | 19.8° | 65.9° |
| H3 | C4 | C6 | H5 | 138.9° | 54.2° |
| H3 | C4 | N2 | C1 | 30.4° | 80.6° |
| H3 | C4 | C5 | SE2 | 1.9° | 78.4° |
| H3 | C4 | C5 | N3 | 179.7° | 101.6° |
| C7 | C6 | H4 | H5 | 118.7° | 120.0° |
| C6 | C7 | C8 | C9 | 178.9° | 179.7° |
| C6 | C7 | C8 | C10 | 179.1° | 180.0° |
| C6 | C7 | C8 | H6 | 0.9° | 0.0° |
| C6 | C7 | C9 | C11 | 178.9° | 180.0° |
| C6 | C7 | C9 | H7 | 1.1° | 0.0° |
| H4 | C6 | C7 | C8 | 129.3° | 38.8° |
| H4 | C6 | C7 | C9 | 51.8° | 140.9° |
| H5 | C6 | C7 | C8 | 10.2° | 158.8° |
| H5 | C6 | C7 | C9 | 171.0° | 20.9° |
| C7 | C8 | C10 | H6 | 180.0° | 179.9° |
| C8 | C7 | C9 | C11 | 0.0° | 0.3° |
| C8 | C7 | C9 | H7 | 180.0° | 179.7° |
| C7 | C8 | C10 | C12 | 0.1° | 0.0° |
| C7 | C8 | C10 | H8 | 179.9° | 180.0° |
| C9 | C7 | C8 | C10 | 0.2° | 0.3° |
| C9 | C7 | C8 | H6 | 179.8° | 179.8° |
| C7 | C9 | C11 | H7 | 180.0° | 180.0° |
| C7 | C9 | C11 | C12 | 0.3° | 0.0° |
| C7 | C9 | C11 | H9 | 179.8° | 180.0° |
| C8 | C10 | C12 | H8 | 180.0° | 180.0° |
| C8 | C10 | C12 | C11 | 0.2° | 0.3° |
| C8 | C10 | C12 | H10 | 179.8° | 180.0° |
| H6 | C8 | C10 | C12 | 179.9° | 179.9° |
| H6 | C8 | C10 | H8 | 0.1° | 0.0° |
| C9 | C11 | C12 | C10 | 0.3° | 0.3° |
| C9 | C11 | C12 | H9 | 180.0° | 180.0° |
| C9 | C11 | C12 | H10 | 179.7° | 180.0° |
| H7 | C9 | C11 | C12 | 179.7° | 180.0° |
| H7 | C9 | C11 | H9 | 0.2° | 0.1° |
| C10 | C12 | C11 | H10 | 180.0° | 179.7° |
| C10 | C12 | C11 | H9 | 179.7° | 179.7° |
| H8 | C10 | C12 | C11 | 179.8° | 179.8° |
| H8 | C10 | C12 | H10 | 0.2° | 0.0° |
| H9 | C11 | C12 | H10 | 0.3° | 0.0° |
| SE2 | C15 | C14 | H11 | 180.0° | 180.0° |
| SE2 | C15 | C14 | N3 | 3.2° | 0.3° |
| SE2 | C15 | C14 | C13 | 177.1° | 180.0° |
| C15 | SE2 | C5 | N3 | 0.1° | 0.6° |
| C15 | C14 | N3 | C13 | 173.8° | 179.7° |
| C15 | C14 | C13 | O2 | 29.2° | 0.4° |
| C14 | C15 | SE2 | C5 | 1.7° | 0.5° |
| C15 | C14 | N3 | C5 | 3.4° | 0.3° |
| C15 | C14 | C13 | N4 | 149.0° | 179.5° |
| N3 | C14 | C13 | O2 | 157.2° | 179.3° |
| N3 | C14 | C15 | H11 | 176.8° | 179.8° |
| C14 | N3 | C5 | SE2 | 1.7° | 0.7° |
| N3 | C14 | C13 | N4 | 24.6° | 0.7° |
| C14 | C13 | O2 | N4 | 178.1° | 180.0° |
| C13 | C14 | C15 | H11 | 2.9° | 0.1° |
| C14 | C13 | N4 | C16 | 178.2° | 177.6° |
| C14 | C13 | N4 | H12 | 1.8° | 2.4° |
| C13 | C14 | N3 | C5 | 177.2° | 179.4° |
| O2 | C13 | N4 | C16 | 0.1° | 2.4° |
| O2 | C13 | N4 | H12 | 179.9° | 177.6° |
| H11 | C15 | SE2 | C5 | 178.3° | 179.5° |
| C16 | N4 | H12 | C13 | 180.0° | 180.0° |
| N4 | C16 | C17 | C18 | 121.4° | 120.1° |
| N4 | C16 | C17 | H13 | 117.4° | 120.1° |
| N4 | C16 | C18 | H13 | 124.5° | 119.9° |
| N4 | C16 | C18 | C19 | 50.6° | 55.3° |
| N4 | C16 | C18 | H14 | 171.2° | 175.3° |
| N4 | C16 | C18 | H15 | 70.0° | 64.8° |
| N4 | C16 | C17 | N5 | 55.8° | 10.8° |
| N4 | C16 | C17 | SE3 | 122.5° | 169.2° |
| H12 | N4 | C16 | C17 | 48.3° | 19.4° |
| H12 | N4 | C16 | C18 | 70.5° | 139.5° |
| H12 | N4 | C16 | H13 | 165.5° | 100.7° |
| C17 | C16 | C18 | H13 | 121.6° | 119.8° |
| C17 | C16 | C18 | C19 | 63.3° | 65.0° |
| C17 | C16 | C18 | H14 | 57.3° | 55.0° |
| C17 | C16 | C18 | H15 | 176.1° | 174.9° |
| C16 | C17 | SE3 | C27 | 178.9° | 179.5° |
| C16 | C17 | N5 | C26 | 179.0° | 179.5° |
| C17 | C16 | N4 | C13 | 131.6° | 160.6° |
| C16 | C17 | N5 | SE3 | 178.5° | 180.0° |
| C16 | C18 | C19 | H14 | 120.6° | 120.0° |
| C16 | C18 | C19 | H15 | 120.6° | 120.0° |
| C16 | C18 | H14 | H15 | 118.3° | 119.9° |
| C16 | C18 | C19 | C20 | 73.6° | 79.4° |
| C16 | C18 | C19 | C21 | 106.6° | 100.9° |
| C18 | C16 | N4 | C13 | 109.5° | 40.5° |
| C18 | C16 | C17 | N5 | 65.6° | 130.9° |
| C18 | C16 | C17 | SE3 | 116.1° | 49.1° |
| H13 | C16 | C18 | C19 | 175.2° | 175.1° |
| H13 | C16 | C18 | H14 | 64.3° | 64.8° |
| H13 | C16 | C18 | H15 | 54.6° | 55.1° |
| H13 | C16 | N4 | C13 | 14.5° | 79.3° |
| H13 | C16 | C17 | N5 | 173.2° | 109.3° |
| H13 | C16 | C17 | SE3 | 5.1° | 70.7° |
| C19 | C18 | H14 | H15 | 118.2° | 120.0° |
| C18 | C19 | C20 | C21 | 179.8° | 179.8° |
| C18 | C19 | C20 | C22 | 179.3° | 180.0° |
| C18 | C19 | C20 | H16 | 0.7° | 0.0° |
| C18 | C19 | C21 | C23 | 180.0° | 180.0° |
| C18 | C19 | C21 | H17 | 0.0° | 0.0° |
| H14 | C18 | C19 | C20 | 165.8° | 40.6° |
| H14 | C18 | C19 | C21 | 14.0° | 139.1° |
| H15 | C18 | C19 | C20 | 47.0° | 160.6° |
| H15 | C18 | C19 | C21 | 132.8° | 19.1° |
| C19 | C20 | C22 | H16 | 180.0° | 180.0° |
| C20 | C19 | C21 | C23 | 0.1° | 0.2° |
| C20 | C19 | C21 | H17 | 179.9° | 179.7° |
| C19 | C20 | C22 | C24 | 1.5° | 0.0° |
| C19 | C20 | C22 | H18 | 178.5° | 180.0° |
| C21 | C19 | C20 | C22 | 0.9° | 0.2° |
| C21 | C19 | C20 | H16 | 179.1° | 179.7° |
| C19 | C21 | C23 | H17 | 180.0° | 180.0° |
| C19 | C21 | C23 | C24 | 0.0° | 0.0° |
| C19 | C21 | C23 | H19 | 180.0° | 180.0° |
| C20 | C22 | C24 | H18 | 180.0° | 180.0° |
| C20 | C22 | C24 | C23 | 1.3° | 0.2° |
| C20 | C22 | C24 | H20 | 178.7° | 179.9° |
| H16 | C20 | C22 | C24 | 178.5° | 179.9° |
| H16 | C20 | C22 | H18 | 1.5° | 0.0° |
| C21 | C23 | C24 | C22 | 0.6° | 0.2° |
| C21 | C23 | C24 | H19 | 180.0° | 179.9° |
| C21 | C23 | C24 | H20 | 179.4° | 179.9° |
| H17 | C21 | C23 | C24 | 180.0° | 179.9° |
| H17 | C21 | C23 | H19 | 0.0° | 0.0° |
| C22 | C24 | C23 | H20 | 180.0° | 179.9° |
| C22 | C24 | C23 | H19 | 179.4° | 179.7° |
| H18 | C22 | C24 | C23 | 178.7° | 179.8° |
| H18 | C22 | C24 | H20 | 1.3° | 0.1° |
| H19 | C23 | C24 | H20 | 0.6° | 0.1° |
| SE3 | C27 | C26 | H21 | 180.0° | 179.7° |
| SE3 | C27 | C26 | N5 | 3.1° | 0.3° |
| SE3 | C27 | C26 | C25 | 176.4° | 179.8° |
| C27 | SE3 | C17 | N5 | 0.5° | 0.6° |
| C27 | C26 | N5 | C25 | 173.1° | 179.8° |
| C27 | C26 | C25 | O3 | 16.6° | 1.4° |
| C27 | C26 | N5 | C17 | 3.8° | 0.2° |
| C26 | C27 | SE3 | C17 | 1.3° | 0.5° |
| C27 | C26 | C25 | N6 | 169.2° | 178.5° |
| N5 | C26 | C25 | O3 | 156.3° | 178.4° |
| N5 | C26 | C27 | H21 | 176.8° | 180.0° |
| C26 | N5 | C17 | SE3 | 2.5° | 0.6° |
| N5 | C26 | C25 | N6 | 18.0° | 1.6° |
| C26 | C25 | O3 | N6 | 174.3° | 179.9° |
| C25 | C26 | C27 | H21 | 3.6° | 0.1° |
| C26 | C25 | N6 | C28 | 175.6° | 177.2° |
| C26 | C25 | N6 | H22 | 4.3° | 2.9° |
| C25 | C26 | N5 | C17 | 176.9° | 179.7° |
| O3 | C25 | N6 | C28 | 1.2° | 2.9° |
| O3 | C25 | N6 | H22 | 178.8° | 177.1° |
| H21 | C27 | SE3 | C17 | 178.6° | 179.8° |
| C28 | N6 | H22 | C25 | 180.0° | 179.9° |
| N6 | C28 | C29 | C30 | 120.3° | 120.1° |
| N6 | C28 | C29 | H23 | 116.5° | 120.1° |
| N6 | C28 | C30 | H23 | 119.1° | 119.8° |
| N6 | C28 | C30 | C31 | 153.6° | 53.3° |
| N6 | C28 | C30 | H24 | 85.9° | 173.3° |
| N6 | C28 | C30 | H25 | 33.0° | 66.7° |
| N6 | C28 | C29 | SE1 | 130.9° | 166.1° |
| N6 | C28 | C29 | N1 | 47.7° | 14.1° |
| H22 | N6 | C28 | C29 | 99.9° | 12.7° |
| H22 | N6 | C28 | C30 | 25.5° | 132.8° |
| H22 | N6 | C28 | H23 | 144.0° | 107.4° |
| C29 | C28 | C30 | H23 | 123.3° | 119.8° |
| C29 | C28 | C30 | C31 | 36.0° | 67.1° |
| C29 | C28 | C30 | H24 | 156.6° | 53.0° |
| C29 | C28 | C30 | H25 | 84.6° | 172.9° |
| C28 | C29 | SE1 | N1 | 178.7° | 179.8° |
| C29 | C28 | N6 | C25 | 80.1° | 167.2° |
| C28 | C30 | C31 | H24 | 120.6° | 120.0° |
| C28 | C30 | C31 | H25 | 120.6° | 120.0° |
| C28 | C30 | H24 | H25 | 118.2° | 120.0° |
| C28 | C30 | C31 | C32 | 103.7° | 84.8° |
| C28 | C30 | C31 | C33 | 77.0° | 95.5° |
| C30 | C28 | C29 | SE1 | 108.8° | 46.0° |
| C30 | C28 | C29 | N1 | 72.5° | 134.2° |
| C30 | C28 | N6 | C25 | 154.5° | 47.1° |
| H23 | C28 | C30 | C31 | 87.3° | 173.1° |
| H23 | C28 | C30 | H24 | 33.2° | 66.8° |
| H23 | C28 | C30 | H25 | 152.1° | 53.1° |
| H23 | C28 | C29 | SE1 | 14.4° | 73.8° |
| H23 | C28 | C29 | N1 | 164.3° | 106.0° |
| H23 | C28 | N6 | C25 | 36.0° | 72.7° |
| C31 | C30 | H24 | H25 | 118.3° | 120.0° |
| C30 | C31 | C32 | C33 | 179.3° | 179.7° |
| C30 | C31 | C32 | C34 | 179.9° | 180.0° |
| C30 | C31 | C32 | H26 | 0.1° | 0.1° |
| C30 | C31 | C33 | C35 | 179.4° | 179.9° |
| C30 | C31 | C33 | H27 | 0.6° | 0.0° |
| H24 | C30 | C31 | C32 | 16.9° | 35.2° |
| H24 | C30 | C31 | C33 | 162.5° | 144.5° |
| H25 | C30 | C31 | C32 | 135.7° | 155.1° |
| H25 | C30 | C31 | C33 | 43.6° | 24.5° |
| C31 | C32 | C34 | H26 | 180.0° | 179.9° |
| C32 | C31 | C33 | C35 | 1.3° | 0.4° |
| C32 | C31 | C33 | H27 | 178.7° | 179.7° |
| C31 | C32 | C34 | C36 | 0.1° | 0.1° |
| C31 | C32 | C34 | H28 | 179.9° | 180.0° |
| C33 | C31 | C32 | C34 | 0.8° | 0.4° |
| C33 | C31 | C32 | H26 | 179.2° | 179.8° |
| C31 | C33 | C35 | H27 | 180.0° | 179.9° |
| C31 | C33 | C35 | C36 | 1.2° | 0.1° |
| C31 | C33 | C35 | H29 | 178.9° | 180.0° |
| C32 | C34 | C36 | H28 | 180.0° | 179.9° |
| C32 | C34 | C36 | C35 | 0.0° | 0.1° |
| C32 | C34 | C36 | H30 | 179.9° | 180.0° |
| H26 | C32 | C34 | C36 | 179.9° | 180.0° |
| H26 | C32 | C34 | H28 | 0.1° | 0.1° |
| C33 | C35 | C36 | C34 | 0.5° | 0.1° |
| C33 | C35 | C36 | H29 | 180.0° | 179.8° |
| C33 | C35 | C36 | H30 | 179.5° | 180.0° |
| H27 | C33 | C35 | C36 | 178.8° | 180.0° |
| H27 | C33 | C35 | H29 | 1.1° | 0.1° |
| C34 | C36 | C35 | H30 | 180.0° | 179.9° |
| C34 | C36 | C35 | H29 | 179.5° | 179.7° |
| H28 | C34 | C36 | C35 | 180.0° | 179.8° |
| H28 | C34 | C36 | H30 | 0.0° | 0.1° |
| H29 | C35 | C36 | H30 | 0.4° | 0.2° |
