PRD_001234
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SE1 | C3 | sing | 1.98Å | 1.93Å | |
| C3 | C2 | doub | 1.36Å | 1.35Å | |
| N1 | C2 | sing | 1.34Å | 1.27Å | |
| C2 | C1 | sing | 1.48Å | 1.37Å | |
| C1 | O1 | doub | 1.21Å | 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 | 1.54Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| SE2 | C12 | sing | 1.99Å | 1.93Å | |
| C12 | C11 | doub | 1.36Å | 1.35Å | |
| N3 | C11 | sing | 1.34Å | 1.28Å | |
| C11 | C10 | sing | 1.48Å | 1.37Å | |
| C10 | O2 | doub | 1.22Å | 1.21Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | C13 | sing | 1.48Å | 1.47Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| SE3 | C21 | sing | 1.99Å | 1.93Å | |
| C21 | C20 | doub | 1.36Å | 1.35Å | |
| N5 | C20 | sing | 1.34Å | 1.27Å | |
| C20 | C19 | sing | 1.47Å | 1.36Å | |
| C19 | O3 | doub | 1.22Å | 1.21Å | |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| N6 | C22 | sing | 1.48Å | 1.47Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.55Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C1 | N2 | sing | 1.36Å | 1.37Å | |
| SE1 | C23 | sing | 1.99Å | 1.93Å | |
| N1 | C23 | doub | 1.30Å | 1.26Å | |
| C5 | N3 | doub | 1.30Å | 1.27Å | |
| C5 | SE2 | sing | 1.99Å | 1.93Å | |
| C10 | N4 | sing | 1.36Å | 1.38Å | |
| C14 | N5 | doub | 1.30Å | 1.27Å | |
| C14 | SE3 | sing | 1.99Å | 1.94Å | |
| C19 | N6 | sing | 1.36Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SE1 | C3 | C2 | 110.1° | 100.1° |
| SE1 | C3 | H1 | 125.0° | 129.9° |
| C3 | SE1 | C23 | 80.7° | 90.9° |
| C3 | C2 | N1 | 117.5° | 122.8° |
| C3 | C2 | C1 | 120.3° | 118.0° |
| C2 | C3 | H1 | 124.9° | 130.0° |
| N1 | C2 | C1 | 122.1° | 119.2° |
| C2 | N1 | C23 | 118.6° | 125.4° |
| C2 | C1 | O1 | 124.5° | 119.9° |
| C2 | C1 | N2 | 113.5° | 120.3° |
| O1 | C1 | N2 | 122.0° | 119.9° |
| C4 | N2 | H2 | 117.7° | 122.1° |
| N2 | C4 | C5 | 107.6° | 109.6° |
| N2 | C4 | C6 | 110.6° | 109.5° |
| N2 | C4 | H3 | 109.8° | 109.5° |
| C4 | N2 | C1 | 124.6° | 115.8° |
| H2 | N2 | C1 | 117.7° | 122.1° |
| C5 | C4 | C6 | 110.8° | 109.4° |
| C5 | C4 | H3 | 109.3° | 109.5° |
| C4 | C5 | N3 | 122.0° | 130.1° |
| C4 | C5 | SE2 | 124.9° | 129.1° |
| C6 | C4 | H3 | 108.7° | 109.4° |
| C4 | C6 | C7 | 115.7° | 109.5° |
| C4 | C6 | H4 | 107.9° | 109.5° |
| C4 | C6 | H5 | 107.9° | 109.5° |
| C7 | C6 | H4 | 107.9° | 109.5° |
| C7 | C6 | H5 | 107.9° | 109.4° |
| C6 | C7 | C8 | 110.6° | 109.4° |
| C6 | C7 | C9 | 112.8° | 109.5° |
| C6 | C7 | H6 | 107.8° | 109.5° |
| H4 | C6 | H5 | 109.4° | 109.5° |
| C8 | C7 | C9 | 109.5° | 109.5° |
| C8 | C7 | H6 | 108.0° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.4° | 109.5° |
| C9 | C7 | H6 | 108.0° | 109.5° |
| C7 | C9 | H10 | 109.5° | 109.5° |
| C7 | C9 | H11 | 109.5° | 109.5° |
| C7 | C9 | H12 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H12 | 109.4° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| SE2 | C12 | C11 | 110.3° | 100.1° |
| SE2 | C12 | H13 | 124.8° | 129.9° |
| C12 | SE2 | C5 | 81.0° | 90.9° |
| C12 | C11 | N3 | 117.2° | 122.8° |
| C12 | C11 | C10 | 119.3° | 118.0° |
| C11 | C12 | H13 | 124.9° | 130.0° |
| N3 | C11 | C10 | 123.5° | 119.2° |
| C11 | N3 | C5 | 118.4° | 125.5° |
| C11 | C10 | O2 | 123.9° | 119.8° |
| C11 | C10 | N4 | 114.3° | 120.5° |
| O2 | C10 | N4 | 121.8° | 119.8° |
| C13 | N4 | H14 | 117.1° | 122.2° |
| N4 | C13 | C14 | 107.8° | 109.7° |
| N4 | C13 | C15 | 109.7° | 109.4° |
| N4 | C13 | H15 | 110.3° | 109.4° |
| C13 | N4 | C10 | 125.8° | 115.7° |
| H14 | N4 | C10 | 117.1° | 122.2° |
| C14 | C13 | C15 | 109.8° | 109.4° |
| C14 | C13 | H15 | 109.8° | 109.4° |
| C13 | C14 | N5 | 118.9° | 130.4° |
| C13 | C14 | SE3 | 128.5° | 128.9° |
| C15 | C13 | H15 | 109.4° | 109.4° |
| C13 | C15 | C16 | 115.1° | 109.5° |
| C13 | C15 | H16 | 108.1° | 109.5° |
| C13 | C15 | H17 | 108.1° | 109.4° |
| C16 | C15 | H16 | 108.0° | 109.5° |
| C16 | C15 | H17 | 108.0° | 109.5° |
| C15 | C16 | C17 | 110.4° | 109.4° |
| C15 | C16 | C18 | 111.4° | 109.5° |
| C15 | C16 | H18 | 108.1° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| C17 | C16 | C18 | 110.6° | 109.5° |
| C17 | C16 | H18 | 108.1° | 109.4° |
| C16 | C17 | H19 | 109.5° | 109.4° |
| C16 | C17 | H20 | 109.4° | 109.5° |
| C16 | C17 | H21 | 109.5° | 109.5° |
| C18 | C16 | H18 | 108.2° | 109.5° |
| C16 | C18 | H22 | 109.5° | 109.5° |
| C16 | C18 | H23 | 109.5° | 109.5° |
| C16 | C18 | H24 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.4° | 109.4° |
| H19 | C17 | H21 | 109.4° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.4° | 109.5° |
| H22 | C18 | H24 | 109.5° | 109.4° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| SE3 | C21 | C20 | 109.9° | 100.1° |
| SE3 | C21 | H25 | 125.1° | 129.9° |
| C21 | SE3 | C14 | 80.9° | 90.9° |
| C21 | C20 | N5 | 117.8° | 122.7° |
| C21 | C20 | C19 | 120.2° | 118.0° |
| C20 | C21 | H25 | 125.1° | 130.0° |
| N5 | C20 | C19 | 122.0° | 119.2° |
| C20 | N5 | C14 | 118.8° | 125.5° |
| C20 | C19 | O3 | 124.5° | 119.6° |
| C20 | C19 | N6 | 113.7° | 120.8° |
| O3 | C19 | N6 | 121.8° | 119.6° |
| C22 | N6 | H26 | 118.4° | 122.2° |
| N6 | C22 | C23 | 106.0° | 109.7° |
| N6 | C22 | C24 | 110.4° | 109.4° |
| N6 | C22 | H27 | 109.8° | 109.5° |
| C22 | N6 | C19 | 123.2° | 115.7° |
| H26 | N6 | C19 | 118.4° | 122.1° |
| C23 | C22 | C24 | 112.4° | 109.4° |
| C23 | C22 | H27 | 109.4° | 109.4° |
| C22 | C23 | SE1 | 127.7° | 129.3° |
| C22 | C23 | N1 | 119.2° | 130.0° |
| C24 | C22 | H27 | 108.8° | 109.4° |
| C22 | C24 | C25 | 115.4° | 109.4° |
| C22 | C24 | H28 | 108.0° | 109.4° |
| C22 | C24 | H29 | 108.0° | 109.4° |
| C25 | C24 | H28 | 107.9° | 109.5° |
| C25 | C24 | H29 | 108.0° | 109.5° |
| C24 | C25 | C26 | 113.4° | 109.5° |
| C24 | C25 | C27 | 110.3° | 109.4° |
| C24 | C25 | H30 | 107.6° | 109.5° |
| H28 | C24 | H29 | 109.5° | 109.5° |
| C26 | C25 | C27 | 109.9° | 109.5° |
| C26 | C25 | H30 | 107.7° | 109.5° |
| C25 | C26 | H31 | 109.5° | 109.5° |
| C25 | C26 | H32 | 109.5° | 109.5° |
| C25 | C26 | H33 | 109.5° | 109.4° |
| C27 | C25 | H30 | 107.7° | 109.5° |
| C25 | C27 | H34 | 109.5° | 109.5° |
| C25 | C27 | H35 | 109.5° | 109.5° |
| C25 | C27 | H36 | 109.5° | 109.5° |
| H31 | C26 | H32 | 109.5° | 109.5° |
| H31 | C26 | H33 | 109.4° | 109.4° |
| H32 | C26 | H33 | 109.5° | 109.5° |
| H34 | C27 | H35 | 109.5° | 109.5° |
| H34 | C27 | H36 | 109.5° | 109.4° |
| H35 | C27 | H36 | 109.4° | 109.5° |
| SE1 | C23 | N1 | 113.1° | 100.7° |
| N3 | C5 | SE2 | 113.1° | 100.8° |
| N5 | C14 | SE3 | 112.6° | 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 | 0.3° | 0.3° |
| SE1 | C3 | C2 | C1 | 179.5° | 180.0° |
| C3 | SE1 | C23 | C22 | 180.0° | 179.6° |
| C3 | SE1 | C23 | N1 | 0.2° | 0.2° |
| C3 | C2 | N1 | C1 | 179.2° | 179.6° |
| C3 | C2 | C1 | O1 | 8.8° | 1.1° |
| C3 | C2 | C1 | N2 | 170.2° | 178.6° |
| C2 | C3 | SE1 | C23 | 0.2° | 0.3° |
| C3 | C2 | N1 | C23 | 0.1° | 0.1° |
| N1 | C2 | C1 | O1 | 171.9° | 178.5° |
| N1 | C2 | C3 | H1 | 179.7° | 179.8° |
| C2 | N1 | C23 | C22 | 180.0° | 179.7° |
| N1 | C2 | C1 | N2 | 9.0° | 1.7° |
| C2 | N1 | C23 | SE1 | 0.1° | 0.1° |
| C2 | C1 | O1 | N2 | 179.0° | 179.8° |
| C1 | C2 | C3 | H1 | 0.5° | 0.1° |
| C2 | C1 | N2 | C4 | 179.6° | 177.3° |
| C2 | C1 | N2 | H2 | 0.4° | 2.7° |
| C1 | C2 | N1 | C23 | 179.4° | 179.8° |
| O1 | C1 | N2 | C4 | 0.6° | 3.0° |
| O1 | C1 | N2 | H2 | 179.4° | 177.0° |
| H1 | C3 | SE1 | C23 | 179.8° | 179.8° |
| C4 | N2 | H2 | C1 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 121.1° | 120.0° |
| N2 | C4 | C5 | H3 | 119.1° | 120.1° |
| N2 | C4 | C6 | H3 | 120.6° | 120.0° |
| N2 | C4 | C6 | C7 | 52.4° | 176.6° |
| N2 | C4 | C6 | H4 | 68.6° | 56.6° |
| N2 | C4 | C6 | H5 | 173.3° | 63.5° |
| N2 | C4 | C5 | N3 | 39.1° | 16.0° |
| N2 | C4 | C5 | SE2 | 140.6° | 164.1° |
| H2 | N2 | C4 | C5 | 77.2° | 18.9° |
| H2 | N2 | C4 | C6 | 44.0° | 138.9° |
| H2 | N2 | C4 | H3 | 164.0° | 101.2° |
| C5 | C4 | C6 | H3 | 120.1° | 119.9° |
| C5 | C4 | C6 | C7 | 171.6° | 63.3° |
| C5 | C4 | C6 | H4 | 50.7° | 176.7° |
| C5 | C4 | C6 | H5 | 67.5° | 56.6° |
| C4 | C5 | SE2 | C12 | 179.8° | 179.5° |
| C4 | C5 | N3 | C11 | 179.9° | 179.6° |
| C5 | C4 | N2 | C1 | 102.8° | 161.1° |
| C4 | C5 | N3 | SE2 | 179.7° | 179.9° |
| C4 | C6 | C7 | H4 | 120.9° | 120.0° |
| C4 | C6 | C7 | H5 | 120.9° | 120.0° |
| C4 | C6 | H4 | H5 | 117.2° | 120.0° |
| C4 | C6 | C7 | C8 | 177.6° | 64.4° |
| C4 | C6 | C7 | C9 | 54.6° | 175.6° |
| C4 | C6 | C7 | H6 | 64.6° | 55.6° |
| C6 | C4 | N2 | C1 | 136.0° | 41.1° |
| C6 | C4 | C5 | N3 | 82.0° | 136.0° |
| C6 | C4 | C5 | SE2 | 98.3° | 44.1° |
| H3 | C4 | C6 | C7 | 68.3° | 56.6° |
| H3 | C4 | C6 | H4 | 170.8° | 63.4° |
| H3 | C4 | C6 | H5 | 52.7° | 176.6° |
| H3 | C4 | N2 | C1 | 16.0° | 78.8° |
| H3 | C4 | C5 | N3 | 158.2° | 104.1° |
| H3 | C4 | C5 | SE2 | 21.4° | 75.9° |
| C7 | C6 | H4 | H5 | 117.2° | 120.0° |
| C6 | C7 | C8 | C9 | 124.9° | 120.0° |
| C6 | C7 | C8 | H6 | 117.8° | 120.0° |
| C6 | C7 | C9 | H6 | 119.1° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 64.8° |
| C6 | C7 | C8 | H8 | 60.0° | 175.3° |
| C6 | C7 | C8 | H9 | 60.0° | 55.3° |
| C6 | C7 | C9 | H10 | 180.0° | 60.0° |
| C6 | C7 | C9 | H11 | 60.0° | 180.0° |
| C6 | C7 | C9 | H12 | 60.0° | 60.0° |
| H4 | C6 | C7 | C8 | 61.5° | 55.6° |
| H4 | C6 | C7 | C9 | 175.5° | 64.4° |
| H4 | C6 | C7 | H6 | 56.3° | 175.6° |
| H5 | C6 | C7 | C8 | 56.6° | 175.6° |
| H5 | C6 | C7 | C9 | 66.4° | 55.6° |
| H5 | C6 | C7 | H6 | 174.5° | 64.4° |
| C8 | C7 | C9 | H6 | 117.3° | 120.0° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H9 | 120.0° | 120.1° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C8 | C7 | C9 | H10 | 56.4° | 180.0° |
| C8 | C7 | C9 | H11 | 63.6° | 60.0° |
| C8 | C7 | C9 | H12 | 176.4° | 60.0° |
| C9 | C7 | C8 | H7 | 55.1° | 55.2° |
| C9 | C7 | C8 | H8 | 175.1° | 64.8° |
| C9 | C7 | C8 | H9 | 64.9° | 175.2° |
| C7 | C9 | H10 | H11 | 120.0° | 120.0° |
| C7 | C9 | H10 | H12 | 120.0° | 120.0° |
| C7 | C9 | H11 | H12 | 120.0° | 120.0° |
| H6 | C7 | C8 | H7 | 62.2° | 175.2° |
| H6 | C7 | C8 | H8 | 57.8° | 55.2° |
| H6 | C7 | C8 | H9 | 177.8° | 64.8° |
| H6 | C7 | C9 | H10 | 60.9° | 60.0° |
| H6 | C7 | C9 | H11 | 179.1° | 60.0° |
| H6 | C7 | C9 | H12 | 59.1° | 180.0° |
| H7 | C8 | H8 | H9 | 120.0° | 120.0° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
| SE2 | C12 | C11 | H13 | 180.0° | 179.9° |
| SE2 | C12 | C11 | N3 | 0.1° | 0.3° |
| SE2 | C12 | C11 | C10 | 179.9° | 180.0° |
| C12 | SE2 | C5 | N3 | 0.1° | 0.4° |
| C12 | C11 | N3 | C10 | 180.0° | 179.8° |
| C12 | C11 | C10 | O2 | 16.7° | 1.1° |
| C12 | C11 | N3 | C5 | 0.2° | 0.1° |
| C11 | C12 | SE2 | C5 | 0.0° | 0.4° |
| C12 | C11 | C10 | N4 | 163.2° | 179.0° |
| N3 | C11 | C10 | O2 | 163.4° | 178.7° |
| N3 | C11 | C12 | H13 | 180.0° | 179.8° |
| C11 | N3 | C5 | SE2 | 0.2° | 0.4° |
| N3 | C11 | C10 | N4 | 16.7° | 1.3° |
| C11 | C10 | O2 | N4 | 179.9° | 180.0° |
| C10 | C11 | C12 | H13 | 0.1° | 0.1° |
| C11 | C10 | N4 | C13 | 179.9° | 177.4° |
| C11 | C10 | N4 | H14 | 0.1° | 2.6° |
| C10 | C11 | N3 | C5 | 179.8° | 179.7° |
| O2 | C10 | N4 | C13 | 0.0° | 2.6° |
| O2 | C10 | N4 | H14 | 180.0° | 177.4° |
| H13 | C12 | SE2 | C5 | 180.0° | 179.7° |
| C13 | N4 | H14 | C10 | 180.0° | 180.0° |
| N4 | C13 | C14 | C15 | 119.5° | 120.1° |
| N4 | C13 | C14 | H15 | 120.2° | 120.0° |
| N4 | C13 | C15 | H15 | 121.1° | 119.8° |
| N4 | C13 | C15 | C16 | 58.4° | 174.0° |
| N4 | C13 | C15 | H16 | 62.4° | 54.0° |
| N4 | C13 | C15 | H17 | 179.2° | 66.0° |
| N4 | C13 | C14 | N5 | 50.1° | 10.3° |
| N4 | C13 | C14 | SE3 | 130.0° | 169.7° |
| H14 | N4 | C13 | C14 | 81.8° | 15.6° |
| H14 | N4 | C13 | C15 | 37.7° | 135.7° |
| H14 | N4 | C13 | H15 | 158.3° | 104.4° |
| C14 | C13 | C15 | H15 | 120.6° | 119.9° |
| C14 | C13 | C15 | C16 | 176.6° | 65.7° |
| C14 | C13 | C15 | H16 | 55.8° | 174.3° |
| C14 | C13 | C15 | H17 | 62.6° | 54.3° |
| C13 | C14 | SE3 | C21 | 179.8° | 179.7° |
| C13 | C14 | N5 | C20 | 179.9° | 179.7° |
| C14 | C13 | N4 | C10 | 98.2° | 164.4° |
| C13 | C14 | N5 | SE3 | 179.9° | 180.0° |
| C13 | C15 | C16 | H16 | 120.8° | 120.0° |
| C13 | C15 | C16 | H17 | 120.8° | 120.0° |
| C13 | C15 | H16 | H17 | 117.5° | 120.0° |
| C13 | C15 | C16 | C17 | 174.2° | 63.7° |
| C13 | C15 | C16 | C18 | 62.6° | 176.4° |
| C13 | C15 | C16 | H18 | 56.1° | 56.3° |
| C15 | C13 | N4 | C10 | 142.3° | 44.3° |
| C15 | C13 | C14 | N5 | 69.4° | 130.4° |
| C15 | C13 | C14 | SE3 | 110.6° | 49.6° |
| H15 | C13 | C15 | C16 | 62.8° | 54.2° |
| H15 | C13 | C15 | H16 | 176.4° | 65.8° |
| H15 | C13 | C15 | H17 | 58.0° | 174.2° |
| H15 | C13 | N4 | C10 | 21.7° | 75.6° |
| H15 | C13 | C14 | N5 | 170.3° | 109.8° |
| H15 | C13 | C14 | SE3 | 9.7° | 70.2° |
| C16 | C15 | H16 | H17 | 117.4° | 120.0° |
| C15 | C16 | C17 | C18 | 123.7° | 120.0° |
| C15 | C16 | C17 | H18 | 118.1° | 120.0° |
| C15 | C16 | C18 | H18 | 118.7° | 120.0° |
| C15 | C16 | C17 | H19 | 180.0° | 175.2° |
| C15 | C16 | C17 | H20 | 60.0° | 55.3° |
| C15 | C16 | C17 | H21 | 60.0° | 64.7° |
| C15 | C16 | C18 | H22 | 180.0° | 60.0° |
| C15 | C16 | C18 | H23 | 60.0° | 180.0° |
| C15 | C16 | C18 | H24 | 60.0° | 60.0° |
| H16 | C15 | C16 | C17 | 53.4° | 56.3° |
| H16 | C15 | C16 | C18 | 176.6° | 63.6° |
| H16 | C15 | C16 | H18 | 64.7° | 176.3° |
| H17 | C15 | C16 | C17 | 65.0° | 176.4° |
| H17 | C15 | C16 | C18 | 58.3° | 56.4° |
| H17 | C15 | C16 | H18 | 177.0° | 63.7° |
| C17 | C16 | C18 | H18 | 118.2° | 120.0° |
| C16 | C17 | H19 | H20 | 120.0° | 120.0° |
| C16 | C17 | H19 | H21 | 120.0° | 120.0° |
| C16 | C17 | H20 | H21 | 120.0° | 120.0° |
| C17 | C16 | C18 | H22 | 56.8° | 180.0° |
| C17 | C16 | C18 | H23 | 63.1° | 60.1° |
| C17 | C16 | C18 | H24 | 176.8° | 60.0° |
| C18 | C16 | C17 | H19 | 56.3° | 64.8° |
| C18 | C16 | C17 | H20 | 176.3° | 175.3° |
| C18 | C16 | C17 | H21 | 63.7° | 55.3° |
| C16 | C18 | H22 | H23 | 120.0° | 120.0° |
| C16 | C18 | H22 | H24 | 120.0° | 120.0° |
| C16 | C18 | H23 | H24 | 120.0° | 120.1° |
| H18 | C16 | C17 | H19 | 61.9° | 55.3° |
| H18 | C16 | C17 | H20 | 58.1° | 64.7° |
| H18 | C16 | C17 | H21 | 178.1° | 175.3° |
| H18 | C16 | C18 | H22 | 61.3° | 60.1° |
| H18 | C16 | C18 | H23 | 178.7° | 59.9° |
| H18 | C16 | C18 | H24 | 58.7° | NaN° |
| H19 | C17 | H20 | H21 | 120.0° | 120.0° |
| H22 | C18 | H23 | H24 | 120.0° | 119.9° |
| SE3 | C21 | C20 | H25 | 180.0° | 179.9° |
| SE3 | C21 | C20 | N5 | 0.2° | 0.2° |
| SE3 | C21 | C20 | C19 | 179.5° | 179.9° |
| C21 | SE3 | C14 | N5 | 0.2° | 0.3° |
| C21 | C20 | N5 | C19 | 179.7° | 179.8° |
| C21 | C20 | C19 | O3 | 2.0° | 1.5° |
| C21 | C20 | N5 | C14 | 0.0° | 0.0° |
| C20 | C21 | SE3 | C14 | 0.2° | 0.3° |
| C21 | C20 | C19 | N6 | 177.0° | 178.3° |
| N5 | C20 | C19 | O3 | 178.3° | 178.4° |
| N5 | C20 | C21 | H25 | 179.8° | 179.9° |
| C20 | N5 | C14 | SE3 | 0.2° | 0.3° |
| N5 | C20 | C19 | N6 | 2.7° | 1.8° |
| C20 | C19 | O3 | N6 | 179.0° | 179.8° |
| C19 | C20 | C21 | H25 | 0.6° | 0.1° |
| C20 | C19 | N6 | C22 | 180.0° | 177.4° |
| C20 | C19 | N6 | H26 | 0.0° | 2.7° |
| C19 | C20 | N5 | C14 | 179.7° | 179.8° |
| O3 | C19 | N6 | C22 | 0.9° | 2.8° |
| O3 | C19 | N6 | H26 | 179.1° | 177.1° |
| H25 | C21 | SE3 | C14 | 179.7° | 179.8° |
| C22 | N6 | H26 | C19 | 180.0° | 179.9° |
| N6 | C22 | C23 | C24 | 120.7° | 120.0° |
| N6 | C22 | C23 | H27 | 118.4° | 120.1° |
| N6 | C22 | C24 | H27 | 120.6° | 119.9° |
| N6 | C22 | C24 | C25 | 176.5° | 172.4° |
| N6 | C22 | C24 | H28 | 62.7° | 52.4° |
| N6 | C22 | C24 | H29 | 55.6° | 67.6° |
| N6 | C22 | C23 | SE1 | 129.5° | 165.6° |
| N6 | C22 | C23 | N1 | 50.4° | 14.6° |
| H26 | N6 | C22 | C23 | 80.6° | 12.9° |
| H26 | N6 | C22 | C24 | 41.4° | 133.0° |
| H26 | N6 | C22 | H27 | 161.4° | 107.2° |
| C23 | C22 | C24 | H27 | 121.3° | 119.9° |
| C23 | C22 | C24 | C25 | 58.4° | 67.4° |
| C23 | C22 | C24 | H28 | 179.2° | 172.7° |
| C23 | C22 | C24 | H29 | 62.5° | 52.7° |
| C22 | C23 | SE1 | N1 | 179.9° | 179.8° |
| C23 | C22 | N6 | C19 | 99.4° | 167.0° |
| C22 | C24 | C25 | H28 | 120.9° | 119.9° |
| C22 | C24 | C25 | H29 | 120.9° | 120.0° |
| C22 | C24 | H28 | H29 | 117.3° | 120.0° |
| C22 | C24 | C25 | C26 | 62.5° | 65.0° |
| C22 | C24 | C25 | C27 | 173.7° | 175.1° |
| C22 | C24 | C25 | H30 | 56.5° | 55.1° |
| C24 | C22 | C23 | SE1 | 109.9° | 45.5° |
| C24 | C22 | C23 | N1 | 70.3° | 134.7° |
| C24 | C22 | N6 | C19 | 138.6° | 46.9° |
| H27 | C22 | C24 | C25 | 62.9° | 52.5° |
| H27 | C22 | C24 | H28 | 57.9° | 67.5° |
| H27 | C22 | C24 | H29 | 176.2° | 172.5° |
| H27 | C22 | C23 | SE1 | 11.1° | 74.3° |
| H27 | C22 | C23 | N1 | 168.8° | 105.5° |
| H27 | C22 | N6 | C19 | 18.6° | 72.9° |
| C25 | C24 | H28 | H29 | 117.3° | 120.1° |
| C24 | C25 | C26 | C27 | 124.1° | 119.9° |
| C24 | C25 | C26 | H30 | 118.9° | 120.0° |
| C24 | C25 | C27 | H30 | 117.1° | 120.0° |
| C24 | C25 | C26 | H31 | 180.0° | 55.3° |
| C24 | C25 | C26 | H32 | 60.0° | 64.8° |
| C24 | C25 | C26 | H33 | 60.0° | 175.2° |
| C24 | C25 | C27 | H34 | 180.0° | 60.0° |
| C24 | C25 | C27 | H35 | 60.0° | 180.0° |
| C24 | C25 | C27 | H36 | 60.0° | 60.0° |
| H28 | C24 | C25 | C26 | 58.4° | 55.0° |
| H28 | C24 | C25 | C27 | 65.5° | 65.0° |
| H28 | C24 | C25 | H30 | 177.4° | 175.0° |
| H29 | C24 | C25 | C26 | 176.6° | 175.1° |
| H29 | C24 | C25 | C27 | 52.8° | 55.1° |
| H29 | C24 | C25 | H30 | 64.4° | 64.9° |
| C26 | C25 | C27 | H30 | 117.0° | 120.1° |
| C25 | C26 | H31 | H32 | 120.0° | 120.1° |
| C25 | C26 | H31 | H33 | 120.0° | 119.9° |
| C25 | C26 | H32 | H33 | 120.0° | 120.0° |
| C26 | C25 | C27 | H34 | 54.1° | 179.9° |
| C26 | C25 | C27 | H35 | 65.9° | 60.0° |
| C26 | C25 | C27 | H36 | 174.2° | 60.0° |
| C27 | C25 | C26 | H31 | 55.9° | 175.3° |
| C27 | C25 | C26 | H32 | 175.9° | 55.2° |
| C27 | C25 | C26 | H33 | 64.1° | 64.8° |
| C25 | C27 | H34 | H35 | 120.0° | 120.0° |
| C25 | C27 | H34 | H36 | 120.0° | 120.0° |
| C25 | C27 | H35 | H36 | 120.0° | 120.0° |
| H30 | C25 | C26 | H31 | 61.1° | 64.7° |
| H30 | C25 | C26 | H32 | 58.9° | 175.2° |
| H30 | C25 | C26 | H33 | 178.9° | 55.2° |
| H30 | C25 | C27 | H34 | 62.9° | 60.0° |
| H30 | C25 | C27 | H35 | 177.1° | 60.0° |
| H30 | C25 | C27 | H36 | 57.1° | 179.9° |
| H31 | C26 | H32 | H33 | 120.0° | 120.0° |
| H34 | C27 | H35 | H36 | 120.0° | 120.0° |
