PRD_002352
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | O2 | sing | 1.35Å | 1.44Å | |
| O2 | C2 | sing | 1.45Å | 1.42Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.44Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.21Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | C14 | sing | 1.46Å | 1.46Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.21Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| N3 | C17 | sing | 1.46Å | 1.46Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C18 | O5 | doub | 1.21Å | 1.22Å | |
| C20 | O6 | doub | 1.21Å | 1.23Å | |
| C20 | O7 | sing | 1.34Å | 1.46Å | |
| O7 | C21 | sing | 1.45Å | 1.41Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.31Å | |
| C10 | N2 | sing | 1.35Å | 1.34Å | |
| C15 | N3 | sing | 1.35Å | 1.30Å | |
| C18 | C22 | sing | 1.51Å | 1.49Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 120.6° | 119.9° |
| O1 | C1 | N1 | 122.5° | 120.0° |
| C1 | O2 | C2 | 118.4° | 117.0° |
| O2 | C1 | N1 | 116.9° | 120.0° |
| O2 | C2 | C3 | 109.7° | 109.5° |
| O2 | C2 | H1 | 109.4° | 109.5° |
| O2 | C2 | H2 | 109.4° | 109.5° |
| C3 | C2 | H1 | 109.4° | 109.5° |
| C3 | C2 | H2 | 109.4° | 109.4° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | C8 | 119.2° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.4° |
| C4 | C3 | C8 | 121.0° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H3 | 120.1° | 120.0° |
| C3 | C8 | C7 | 119.2° | 120.0° |
| C3 | C8 | H7 | 120.5° | 120.0° |
| C5 | C4 | H3 | 120.1° | 120.0° |
| C4 | C5 | C6 | 119.3° | 119.9° |
| C4 | C5 | H4 | 120.3° | 120.0° |
| C6 | C5 | H4 | 120.4° | 120.1° |
| C5 | C6 | C7 | 120.4° | 120.1° |
| C5 | C6 | H5 | 119.8° | 119.9° |
| C7 | C6 | H5 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C6 | C7 | H6 | 119.8° | 120.0° |
| C8 | C7 | H6 | 119.9° | 120.0° |
| C7 | C8 | H7 | 120.4° | 120.0° |
| C9 | N1 | H8 | 119.4° | 120.0° |
| N1 | C9 | C10 | 110.2° | 109.5° |
| N1 | C9 | C11 | 106.2° | 109.5° |
| N1 | C9 | H9 | 110.2° | 109.5° |
| C9 | N1 | C1 | 121.1° | 120.0° |
| H8 | N1 | C1 | 119.4° | 120.0° |
| C10 | C9 | C11 | 111.5° | 109.4° |
| C10 | C9 | H9 | 109.5° | 109.4° |
| C9 | C10 | O3 | 116.4° | 120.0° |
| C9 | C10 | N2 | 117.4° | 120.0° |
| C11 | C9 | H9 | 109.1° | 109.5° |
| C9 | C11 | C12 | 112.4° | 109.4° |
| C9 | C11 | C13 | 109.4° | 109.5° |
| C9 | C11 | H10 | 107.4° | 109.4° |
| O3 | C10 | N2 | 126.2° | 119.9° |
| C12 | C11 | C13 | 112.7° | 109.5° |
| C12 | C11 | H10 | 107.4° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C13 | C11 | H10 | 107.2° | 109.5° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| C11 | C13 | H15 | 109.5° | 109.5° |
| C11 | C13 | H16 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| C14 | N2 | H17 | 116.9° | 120.0° |
| N2 | C14 | C15 | 116.7° | 109.5° |
| N2 | C14 | C16 | 109.9° | 109.5° |
| N2 | C14 | H18 | 107.8° | 109.4° |
| C14 | N2 | C10 | 126.1° | 120.0° |
| H17 | N2 | C10 | 117.0° | 119.9° |
| C15 | C14 | C16 | 107.9° | 109.5° |
| C15 | C14 | H18 | 107.1° | 109.4° |
| C14 | C15 | O4 | 119.9° | 120.0° |
| C14 | C15 | N3 | 117.4° | 120.0° |
| C16 | C14 | H18 | 106.9° | 109.5° |
| C14 | C16 | H19 | 109.5° | 109.5° |
| C14 | C16 | H20 | 109.5° | 109.5° |
| C14 | C16 | H21 | 109.5° | 109.5° |
| O4 | C15 | N3 | 122.0° | 120.0° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H21 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.4° |
| N3 | C17 | C19 | 98.4° | 109.5° |
| N3 | C17 | C18 | 127.9° | 109.5° |
| C17 | N3 | H22 | 116.9° | 120.0° |
| N3 | C17 | H23 | 108.6° | 109.5° |
| C17 | N3 | C15 | 126.2° | 120.0° |
| C19 | C17 | C18 | 104.7° | 109.4° |
| C17 | C19 | C20 | 113.1° | 109.4° |
| C19 | C17 | H23 | 107.6° | 109.5° |
| C17 | C19 | H24 | 108.5° | 109.4° |
| C17 | C19 | H25 | 108.6° | 109.5° |
| C17 | C18 | O5 | 117.2° | 120.0° |
| C18 | C17 | H23 | 107.8° | 109.5° |
| C17 | C18 | C22 | 126.5° | 120.0° |
| C19 | C20 | O6 | 120.6° | 120.0° |
| C19 | C20 | O7 | 117.3° | 120.0° |
| C20 | C19 | H24 | 108.6° | 109.5° |
| C20 | C19 | H25 | 108.5° | 109.4° |
| O5 | C18 | C22 | 116.3° | 120.0° |
| O6 | C20 | O7 | 122.1° | 120.0° |
| C20 | O7 | C21 | 119.2° | 117.0° |
| O7 | C21 | H26 | 109.5° | 109.4° |
| O7 | C21 | H27 | 109.5° | 109.5° |
| O7 | C21 | H28 | 109.5° | 109.5° |
| H22 | N3 | C15 | 116.9° | 120.0° |
| H24 | C19 | H25 | 109.5° | 109.6° |
| H26 | C21 | H27 | 109.5° | 109.5° |
| H26 | C21 | H28 | 109.5° | 109.5° |
| H27 | C21 | H28 | 109.5° | 109.5° |
| H29 | C22 | H30 | 109.5° | 109.5° |
| H29 | C22 | H31 | 109.4° | 109.5° |
| H29 | C22 | C18 | 109.5° | 109.5° |
| H30 | C22 | H31 | 109.5° | 109.5° |
| H30 | C22 | C18 | 109.5° | 109.5° |
| H31 | C22 | C18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 176.5° | 179.8° |
| O1 | C1 | O2 | C2 | 2.0° | 0.1° |
| O1 | C1 | N1 | C9 | 166.4° | 0.0° |
| O1 | C1 | N1 | H8 | 13.6° | 180.0° |
| C1 | O2 | C2 | C3 | 144.2° | 179.9° |
| C1 | O2 | C2 | H1 | 24.1° | 60.0° |
| C1 | O2 | C2 | H2 | 95.8° | 59.9° |
| O2 | C1 | N1 | C9 | 10.0° | 179.8° |
| O2 | C1 | N1 | H8 | 170.0° | 0.2° |
| O2 | C2 | C3 | H1 | 120.0° | 120.0° |
| O2 | C2 | C3 | H2 | 120.1° | 120.0° |
| O2 | C2 | H1 | H2 | 119.9° | 120.0° |
| O2 | C2 | C3 | C4 | 57.7° | 90.0° |
| O2 | C2 | C3 | C8 | 122.4° | 90.3° |
| C2 | O2 | C1 | N1 | 178.5° | 179.8° |
| C3 | C2 | H1 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | C8 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 0.2° | 0.0° |
| C2 | C3 | C8 | C7 | 179.8° | 179.8° |
| C2 | C3 | C8 | H7 | 0.2° | 0.0° |
| H1 | C2 | C3 | C4 | 62.3° | 30.0° |
| H1 | C2 | C3 | C8 | 117.5° | 149.7° |
| H2 | C2 | C3 | C4 | 177.8° | 150.0° |
| H2 | C2 | C3 | C8 | 2.4° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C8 | C7 | 0.1° | 0.6° |
| C4 | C3 | C8 | H7 | 179.9° | 179.7° |
| C8 | C3 | C4 | C5 | 0.0° | 0.3° |
| C8 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 0.3° | 0.5° |
| C3 | C8 | C7 | H7 | 180.0° | 179.7° |
| C3 | C8 | C7 | H6 | 179.7° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 179.7° | 180.0° |
| H3 | C4 | C5 | C6 | 179.9° | 180.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.2° |
| C5 | C6 | C7 | H6 | 179.6° | 180.0° |
| H4 | C5 | C6 | C7 | 179.8° | 180.0° |
| H4 | C5 | C6 | H5 | 0.2° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 179.7° | 179.8° |
| H5 | C6 | C7 | C8 | 179.6° | 179.8° |
| H5 | C6 | C7 | H6 | 0.4° | 0.1° |
| H6 | C7 | C8 | H7 | 0.3° | 0.0° |
| C9 | N1 | H8 | C1 | 180.0° | 179.9° |
| N1 | C9 | C10 | C11 | 117.7° | 120.0° |
| N1 | C9 | C10 | H9 | 121.4° | 120.0° |
| N1 | C9 | C11 | H9 | 118.8° | 120.1° |
| N1 | C9 | C10 | O3 | 61.4° | 22.5° |
| N1 | C9 | C11 | C12 | 177.8° | 65.5° |
| N1 | C9 | C11 | C13 | 56.1° | 54.5° |
| N1 | C9 | C11 | H10 | 59.9° | 174.5° |
| N1 | C9 | C10 | N2 | 118.7° | 157.5° |
| H8 | N1 | C9 | C10 | 102.6° | 25.0° |
| H8 | N1 | C9 | C11 | 18.3° | 95.0° |
| H8 | N1 | C9 | H9 | 136.5° | 144.9° |
| C10 | C9 | C11 | H9 | 121.1° | 120.0° |
| C9 | C10 | O3 | N2 | 179.9° | 180.0° |
| C10 | C9 | C11 | C12 | 57.8° | 174.5° |
| C10 | C9 | C11 | C13 | 176.2° | 65.5° |
| C10 | C9 | C11 | H10 | 60.1° | 54.5° |
| C9 | C10 | N2 | C14 | 176.8° | 175.1° |
| C9 | C10 | N2 | H17 | 3.2° | 4.9° |
| C10 | C9 | N1 | C1 | 77.4° | 155.0° |
| C11 | C9 | C10 | O3 | 56.3° | 97.5° |
| C9 | C11 | C12 | C13 | 124.2° | 120.0° |
| C9 | C11 | C12 | H10 | 117.9° | 119.9° |
| C9 | C11 | C13 | H10 | 116.2° | 120.0° |
| C9 | C11 | C12 | H11 | 180.0° | 60.0° |
| C9 | C11 | C12 | H12 | 60.0° | 179.9° |
| C9 | C11 | C12 | H13 | 60.0° | 60.0° |
| C9 | C11 | C13 | H14 | 180.0° | 64.9° |
| C9 | C11 | C13 | H15 | 60.0° | 175.1° |
| C9 | C11 | C13 | H16 | 60.0° | 55.1° |
| C11 | C9 | N1 | C1 | 161.6° | 85.1° |
| C11 | C9 | C10 | N2 | 123.6° | 82.5° |
| H9 | C9 | C10 | O3 | 177.2° | 142.5° |
| H9 | C9 | C11 | C12 | 63.3° | 54.5° |
| H9 | C9 | C11 | C13 | 62.7° | 174.5° |
| H9 | C9 | C11 | H10 | 178.8° | 65.5° |
| H9 | C9 | N1 | C1 | 43.5° | 35.0° |
| H9 | C9 | C10 | N2 | 2.7° | 37.5° |
| O3 | C10 | N2 | C14 | 3.3° | 4.9° |
| O3 | C10 | N2 | H17 | 176.7° | 175.1° |
| C12 | C11 | C13 | H10 | 117.9° | 120.1° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C12 | C11 | C13 | H14 | 54.1° | 175.1° |
| C12 | C11 | C13 | H15 | 65.9° | 55.1° |
| C12 | C11 | C13 | H16 | 174.1° | 64.8° |
| C13 | C11 | C12 | H11 | 55.8° | 60.0° |
| C13 | C11 | C12 | H12 | 175.8° | 60.1° |
| C13 | C11 | C12 | H13 | 64.2° | 180.0° |
| C11 | C13 | H14 | H15 | 120.0° | 120.1° |
| C11 | C13 | H14 | H16 | 120.0° | 120.0° |
| C11 | C13 | H15 | H16 | 120.0° | 120.0° |
| H10 | C11 | C12 | H11 | 62.1° | 179.9° |
| H10 | C11 | C12 | H12 | 57.9° | 60.0° |
| H10 | C11 | C12 | H13 | 177.9° | 59.9° |
| H10 | C11 | C13 | H14 | 63.8° | 55.1° |
| H10 | C11 | C13 | H15 | 176.2° | 64.9° |
| H10 | C11 | C13 | H16 | 56.2° | 175.1° |
| H11 | C12 | H12 | H13 | 120.0° | 120.0° |
| H14 | C13 | H15 | H16 | 120.0° | 119.9° |
| C14 | N2 | H17 | C10 | 180.0° | 180.0° |
| N2 | C14 | C15 | C16 | 124.3° | 120.0° |
| N2 | C14 | C15 | H18 | 120.8° | 119.9° |
| N2 | C14 | C16 | H18 | 116.7° | 120.0° |
| N2 | C14 | C15 | O4 | 166.3° | 0.0° |
| N2 | C14 | C16 | H19 | 180.0° | 60.0° |
| N2 | C14 | C16 | H20 | 60.0° | 180.0° |
| N2 | C14 | C16 | H21 | 60.0° | 60.0° |
| N2 | C14 | C15 | N3 | 23.3° | 180.0° |
| H17 | N2 | C14 | C15 | 101.6° | 25.0° |
| H17 | N2 | C14 | C16 | 21.7° | 95.0° |
| H17 | N2 | C14 | H18 | 137.9° | 144.9° |
| C15 | C14 | C16 | H18 | 115.0° | 120.0° |
| C14 | C15 | O4 | N3 | 169.9° | 180.0° |
| C15 | C14 | C16 | H19 | 51.7° | 60.0° |
| C15 | C14 | C16 | H20 | 171.7° | 60.0° |
| C15 | C14 | C16 | H21 | 68.3° | 180.0° |
| C14 | C15 | N3 | C17 | 134.4° | 180.0° |
| C14 | C15 | N3 | H22 | 45.6° | 0.0° |
| C15 | C14 | N2 | C10 | 78.4° | 155.0° |
| C16 | C14 | C15 | O4 | 42.0° | 120.0° |
| C14 | C16 | H19 | H20 | 120.0° | 120.0° |
| C14 | C16 | H19 | H21 | 120.0° | 120.0° |
| C14 | C16 | H20 | H21 | 120.0° | 120.0° |
| C16 | C14 | N2 | C10 | 158.3° | 85.0° |
| C16 | C14 | C15 | N3 | 147.7° | 60.0° |
| H18 | C14 | C15 | O4 | 72.8° | 120.0° |
| H18 | C14 | C16 | H19 | 63.3° | 180.0° |
| H18 | C14 | C16 | H20 | 56.7° | 60.0° |
| H18 | C14 | C16 | H21 | 176.7° | 60.0° |
| H18 | C14 | N2 | C10 | 42.1° | 35.0° |
| H18 | C14 | C15 | N3 | 97.5° | 60.1° |
| O4 | C15 | N3 | C17 | 35.7° | 0.0° |
| O4 | C15 | N3 | H22 | 144.3° | 180.0° |
| H19 | C16 | H20 | H21 | 120.0° | 120.0° |
| N3 | C17 | C19 | C18 | 132.9° | 120.0° |
| N3 | C17 | C19 | H23 | 112.6° | 120.0° |
| N3 | C17 | C18 | H23 | 132.4° | 120.0° |
| N3 | C17 | C19 | C20 | 137.4° | 65.0° |
| N3 | C17 | C18 | O5 | 165.6° | 15.0° |
| C17 | N3 | H22 | C15 | 180.0° | 180.0° |
| N3 | C17 | C19 | H24 | 16.9° | 55.0° |
| N3 | C17 | C19 | H25 | 102.0° | 175.0° |
| N3 | C17 | C18 | C22 | 17.0° | 165.0° |
| C19 | C17 | C18 | H23 | 114.3° | 120.0° |
| C17 | C19 | C20 | H24 | 120.5° | 120.0° |
| C17 | C19 | C20 | H25 | 120.6° | 119.9° |
| C19 | C17 | C18 | O5 | 81.2° | 105.0° |
| C17 | C19 | C20 | O6 | 37.8° | 0.0° |
| C17 | C19 | C20 | O7 | 142.8° | 180.0° |
| C19 | C17 | N3 | H22 | 82.7° | 25.0° |
| C17 | C19 | H24 | H25 | 118.3° | 120.0° |
| C19 | C17 | N3 | C15 | 97.2° | 155.0° |
| C19 | C17 | C18 | C22 | 96.2° | 75.0° |
| C18 | C17 | C19 | C20 | 89.7° | 175.0° |
| C17 | C18 | O5 | C22 | 177.7° | 180.0° |
| C18 | C17 | N3 | H22 | 161.2° | 95.0° |
| C18 | C17 | C19 | H24 | 149.7° | 65.0° |
| C18 | C17 | C19 | H25 | 30.8° | 55.1° |
| C17 | C18 | C22 | H29 | 177.4° | 0.0° |
| C17 | C18 | C22 | H30 | 57.4° | 120.0° |
| C17 | C18 | C22 | H31 | 62.6° | 120.0° |
| C18 | C17 | N3 | C15 | 18.9° | 85.0° |
| C19 | C20 | O6 | O7 | 179.4° | 180.0° |
| C19 | C20 | O7 | C21 | 175.8° | 180.0° |
| C20 | C19 | C17 | H23 | 24.8° | 55.0° |
| C20 | C19 | H24 | H25 | 118.3° | 120.0° |
| O5 | C18 | C17 | H23 | 33.2° | 135.0° |
| O5 | C18 | C22 | H29 | 0.0° | 180.0° |
| O5 | C18 | C22 | H30 | 120.0° | 60.0° |
| O5 | C18 | C22 | H31 | 120.0° | 60.0° |
| O6 | C20 | O7 | C21 | 3.6° | 0.0° |
| O6 | C20 | C19 | H24 | 82.7° | 119.9° |
| O6 | C20 | C19 | H25 | 158.4° | 120.0° |
| O7 | C20 | C19 | H24 | 96.7° | 60.0° |
| O7 | C20 | C19 | H25 | 22.2° | 60.1° |
| C20 | O7 | C21 | H26 | 180.0° | 60.0° |
| C20 | O7 | C21 | H27 | 60.0° | 60.0° |
| C20 | O7 | C21 | H28 | 60.0° | 180.0° |
| O7 | C21 | H26 | H27 | 120.0° | 120.0° |
| O7 | C21 | H26 | H28 | 120.0° | 120.0° |
| O7 | C21 | H27 | H28 | 120.0° | 120.1° |
| H22 | N3 | C17 | H23 | 29.1° | 145.0° |
| H23 | C17 | C19 | H24 | 95.8° | 175.0° |
| H23 | C17 | C19 | H25 | 145.3° | 64.9° |
| H23 | C17 | N3 | C15 | 150.9° | 35.0° |
| H23 | C17 | C18 | C22 | 149.4° | 45.0° |
| H26 | C21 | H27 | H28 | 120.0° | 120.0° |
| H29 | C22 | H30 | H31 | 120.0° | 120.0° |
| H29 | C22 | H30 | C18 | 120.0° | 120.0° |
| H29 | C22 | H31 | C18 | 120.0° | 120.0° |
| H30 | C22 | H31 | C18 | 120.0° | 120.0° |
