JCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.34Å | 1.44Å | |
| C1 | O1 | doub | 1.24Å | 1.26Å | |
| C1 | N2 | sing | 1.35Å | 1.41Å | |
| N1 | C2 | sing | 1.45Å | 1.44Å | |
| S1 | C3 | sing | 1.79Å | 1.46Å | |
| S1 | C5 | sing | 1.82Å | 1.81Å | |
| C2 | C3 | sing | 1.53Å | 1.65Å | |
| C2 | C4 | sing | 1.55Å | 1.64Å | |
| N2 | C4 | sing | 1.45Å | 1.41Å | |
| O2 | C10 | doub | 1.23Å | 1.15Å | |
| N3 | C10 | sing | 1.37Å | 1.36Å | |
| N3 | C12 | sing | 1.48Å | 1.50Å | |
| N3 | C14 | sing | 1.48Å | 1.39Å | |
| C4 | C5 | sing | 1.57Å | 1.57Å | |
| C5 | C6 | sing | 1.54Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.54Å | 1.51Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C9 | C10 | sing | 1.52Å | 1.58Å | |
| C11 | C12 | sing | 1.52Å | 1.45Å | |
| C11 | N4 | sing | 1.47Å | 1.50Å | |
| N4 | C13 | sing | 1.47Å | 1.49Å | |
| N4 | C15 | sing | 1.44Å | 1.47Å | |
| C13 | C14 | sing | 1.52Å | 1.51Å | |
| N5 | C17 | doub | 1.31Å | 1.33Å | Aromatic |
| N5 | C19 | sing | 1.37Å | 1.41Å | Aromatic |
| N5 | RU1 | sing | 2.26Å | 2.21Å | |
| O3 | C24 | sing | 1.25Å | 1.38Å | |
| O3 | RU1 | sing | 2.45Å | 2.20Å | |
| O4 | C24 | doub | 1.26Å | 1.39Å | |
| C17 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | C24 | sing | 1.52Å | 1.55Å | |
| C19 | C18 | doub | 1.42Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.46Å | Aromatic |
| C18 | C15 | sing | 1.46Å | 1.51Å | Aromatic |
| C18 | C23 | sing | 1.42Å | 1.33Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.45Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.45Å | Aromatic |
| RU1 | C25 | sing | 2.20Å | 2.18Å | |
| RU1 | C26 | sing | 1.88Å | 2.11Å | |
| RU1 | C27 | sing | 2.31Å | 2.21Å | |
| RU1 | C28 | sing | 2.07Å | 2.15Å | |
| RU1 | C29 | sing | 1.79Å | 2.09Å | |
| RU1 | O5 | sing | 3.65Å | 2.07Å | |
| C25 | C26 | doub | 1.41Å | 1.35Å | Aromatic |
| C25 | C27 | sing | 1.41Å | 1.35Å | Aromatic |
| C26 | C29 | sing | 1.41Å | 1.35Å | Aromatic |
| C27 | C28 | doub | 1.41Å | 1.35Å | Aromatic |
| C28 | C29 | sing | 1.41Å | 1.35Å | Aromatic |
| N1 | H1 | sing | 0.86Å | 1.00Å | |
| C2 | H2 | sing | 0.99Å | 1.10Å | |
| N2 | H3 | sing | 0.86Å | 1.00Å | |
| C3 | H4 | sing | 0.99Å | 1.10Å | |
| C3 | H5 | sing | 0.99Å | 1.10Å | |
| C4 | H6 | sing | 0.99Å | 1.10Å | |
| C5 | H7 | sing | 1.00Å | 1.10Å | |
| C6 | H8 | sing | 0.98Å | 1.10Å | |
| C6 | H9 | sing | 0.98Å | 1.10Å | |
| C7 | H10 | sing | 0.98Å | 1.10Å | |
| C7 | H11 | sing | 0.98Å | 1.10Å | |
| C8 | H12 | sing | 0.98Å | 1.10Å | |
| C8 | H13 | sing | 0.98Å | 1.10Å | |
| C9 | H14 | sing | 0.98Å | 1.10Å | |
| C9 | H15 | sing | 0.98Å | 1.10Å | |
| C11 | H16 | sing | 0.98Å | 1.10Å | |
| C11 | H17 | sing | 0.98Å | 1.10Å | |
| C12 | H18 | sing | 0.97Å | 1.10Å | |
| C12 | H19 | sing | 0.97Å | 1.10Å | |
| C13 | H20 | sing | 0.98Å | 1.10Å | |
| C13 | H21 | sing | 0.98Å | 1.10Å | |
| C14 | H22 | sing | 0.97Å | 1.10Å | |
| C14 | H23 | sing | 0.97Å | 1.10Å | |
| C20 | H24 | sing | 0.94Å | 1.08Å | |
| C16 | H25 | sing | 0.94Å | 1.08Å | |
| C21 | H26 | sing | 0.94Å | 1.08Å | |
| C23 | H27 | sing | 0.94Å | 1.08Å | |
| C22 | H28 | sing | 0.94Å | 1.08Å | |
| H29 | O5 | sing | 0.87Å | 0.95Å | |
| H30 | O5 | sing | 0.87Å | 0.95Å | |
| H31 | C25 | sing | 0.94Å | 1.10Å | |
| H32 | C26 | sing | 0.94Å | 1.10Å | |
| H33 | C27 | sing | 0.94Å | 1.10Å | |
| H34 | C28 | sing | 0.94Å | 1.10Å | |
| H35 | C29 | sing | 0.94Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | O1 | 122.0° | 126.0° |
| N1 | C1 | N2 | 109.8° | 108.0° |
| C1 | N1 | C2 | 110.5° | 113.4° |
| C1 | N1 | H1 | 124.7° | 122.2° |
| O1 | C1 | N2 | 128.0° | 126.1° |
| C1 | N2 | C4 | 110.9° | 113.8° |
| C1 | N2 | H3 | 124.5° | 121.7° |
| N1 | C2 | C3 | 118.0° | 113.0° |
| N1 | C2 | C4 | 102.9° | 102.7° |
| C2 | N1 | H1 | 124.8° | 124.4° |
| N1 | C2 | H2 | 113.9° | 110.1° |
| C3 | S1 | C5 | 96.2° | 90.2° |
| S1 | C3 | C2 | 114.8° | 105.5° |
| S1 | C3 | H4 | 108.1° | 110.7° |
| S1 | C3 | H5 | 108.1° | 110.7° |
| S1 | C5 | C4 | 98.9° | 102.3° |
| S1 | C5 | C6 | 108.2° | 111.8° |
| S1 | C5 | H7 | 107.9° | 107.2° |
| C3 | C2 | C4 | 98.9° | 109.4° |
| C3 | C2 | H2 | 110.7° | 110.6° |
| C2 | C3 | H4 | 108.1° | 110.6° |
| C2 | C3 | H5 | 108.1° | 110.6° |
| C2 | C4 | N2 | 105.1° | 102.1° |
| C2 | C4 | C5 | 108.8° | 108.2° |
| C4 | C2 | H2 | 110.8° | 110.7° |
| C2 | C4 | H6 | 106.0° | 110.2° |
| N2 | C4 | C5 | 120.6° | 116.3° |
| C4 | N2 | H3 | 124.6° | 124.5° |
| N2 | C4 | H6 | 108.7° | 109.6° |
| O2 | C10 | N3 | 115.9° | 121.6° |
| O2 | C10 | C9 | 128.4° | 117.2° |
| C10 | N3 | C12 | 119.0° | 125.1° |
| C10 | N3 | C14 | 124.0° | 120.1° |
| N3 | C10 | C9 | 115.2° | 120.6° |
| C12 | N3 | C14 | 116.5° | 114.3° |
| N3 | C12 | C11 | 112.5° | 113.0° |
| N3 | C12 | H18 | 108.7° | 109.1° |
| N3 | C12 | H19 | 108.7° | 109.4° |
| N3 | C14 | C13 | 114.9° | 112.5° |
| N3 | C14 | H22 | 108.1° | 110.0° |
| N3 | C14 | H23 | 108.1° | 108.9° |
| C4 | C5 | C6 | 118.1° | 120.1° |
| C5 | C4 | H6 | 106.8° | 110.1° |
| C4 | C5 | H7 | 110.8° | 107.3° |
| C5 | C6 | C7 | 114.2° | 116.6° |
| C6 | C5 | H7 | 111.7° | 107.5° |
| C5 | C6 | H8 | 108.3° | 108.7° |
| C5 | C6 | H9 | 108.3° | 108.1° |
| C6 | C7 | C8 | 111.3° | 116.0° |
| C7 | C6 | H8 | 108.3° | 108.1° |
| C7 | C6 | H9 | 108.3° | 107.8° |
| C6 | C7 | H10 | 109.0° | 108.6° |
| C6 | C7 | H11 | 109.0° | 108.7° |
| C7 | C8 | C9 | 107.0° | 117.4° |
| C8 | C7 | H10 | 109.0° | 107.9° |
| C8 | C7 | H11 | 109.0° | 108.8° |
| C7 | C8 | H12 | 110.0° | 109.2° |
| C7 | C8 | H13 | 110.1° | 107.9° |
| C8 | C9 | C10 | 104.7° | 113.5° |
| C9 | C8 | H12 | 110.1° | 107.6° |
| C9 | C8 | H13 | 110.1° | 107.3° |
| C8 | C9 | H14 | 110.6° | 108.4° |
| C8 | C9 | H15 | 110.6° | 109.0° |
| C10 | C9 | H14 | 110.6° | 108.8° |
| C10 | C9 | H15 | 110.7° | 110.1° |
| C12 | C11 | N4 | 105.0° | 108.5° |
| C12 | C11 | H16 | 110.6° | 108.8° |
| C12 | C11 | H17 | 110.5° | 109.9° |
| C11 | C12 | H18 | 108.7° | 109.1° |
| C11 | C12 | H19 | 108.7° | 108.3° |
| C11 | N4 | C13 | 114.7° | 113.6° |
| C11 | N4 | C15 | 117.6° | 123.8° |
| N4 | C11 | H16 | 110.6° | 110.7° |
| N4 | C11 | H17 | 110.6° | 110.7° |
| C13 | N4 | C15 | 120.5° | 122.5° |
| N4 | C13 | C14 | 108.2° | 107.9° |
| N4 | C13 | H20 | 109.8° | 110.8° |
| N4 | C13 | H21 | 109.8° | 110.7° |
| N4 | C15 | C18 | 122.1° | 123.8° |
| N4 | C15 | C16 | 117.3° | 119.6° |
| C14 | C13 | H20 | 109.8° | 109.7° |
| C14 | C13 | H21 | 109.8° | 109.7° |
| C13 | C14 | H22 | 108.1° | 108.8° |
| C13 | C14 | H23 | 108.1° | 108.9° |
| C17 | N5 | C19 | 124.4° | 118.9° |
| C17 | N5 | RU1 | 109.2° | 108.1° |
| N5 | C17 | C16 | 120.0° | 122.7° |
| N5 | C17 | C24 | 120.9° | 116.4° |
| C19 | N5 | RU1 | 126.3° | 118.9° |
| N5 | C19 | C18 | 121.3° | 123.0° |
| N5 | C19 | C20 | 120.9° | 116.9° |
| N5 | RU1 | O3 | 82.3° | 68.8° |
| N5 | RU1 | C25 | 123.5° | 94.9° |
| N5 | RU1 | C26 | 95.8° | 134.2° |
| N5 | RU1 | C27 | 156.6° | 78.4° |
| N5 | RU1 | C28 | 135.8° | 97.0° |
| N5 | RU1 | C29 | 101.7° | 139.1° |
| N5 | RU1 | O5 | 97.9° | 114.7° |
| C24 | O3 | RU1 | 108.7° | 106.6° |
| O3 | C24 | O4 | 120.8° | 124.9° |
| O3 | C24 | C17 | 118.8° | 116.4° |
| O3 | RU1 | C25 | 88.1° | 81.6° |
| O3 | RU1 | C26 | 109.0° | 94.1° |
| O3 | RU1 | C27 | 103.4° | 105.3° |
| O3 | RU1 | C28 | 139.2° | 142.3° |
| O3 | RU1 | C29 | 146.3° | 139.0° |
| O3 | RU1 | O5 | 92.4° | 115.9° |
| O4 | C24 | C17 | 120.3° | 118.7° |
| C16 | C17 | C24 | 119.1° | 120.7° |
| C17 | C16 | C15 | 119.0° | 121.4° |
| C17 | C16 | H25 | 120.5° | 119.5° |
| C18 | C19 | C20 | 117.7° | 120.1° |
| C19 | C18 | C15 | 114.7° | 117.6° |
| C19 | C18 | C23 | 119.0° | 116.8° |
| C19 | C20 | C21 | 123.2° | 120.6° |
| C19 | C20 | H24 | 118.4° | 119.5° |
| C15 | C18 | C23 | 126.3° | 125.5° |
| C18 | C15 | C16 | 120.6° | 116.0° |
| C18 | C23 | C22 | 126.4° | 121.7° |
| C18 | C23 | H27 | 116.8° | 119.7° |
| C20 | C21 | C22 | 116.2° | 120.3° |
| C21 | C20 | H24 | 118.4° | 120.0° |
| C20 | C21 | H26 | 121.9° | 119.7° |
| C15 | C16 | H25 | 120.5° | 119.0° |
| C21 | C22 | C23 | 116.9° | 120.5° |
| C22 | C21 | H26 | 121.9° | 120.0° |
| C21 | C22 | H28 | 121.6° | 119.7° |
| C22 | C23 | H27 | 116.8° | 118.7° |
| C23 | C22 | H28 | 121.6° | 119.8° |
| C25 | RU1 | C26 | 36.7° | 39.5° |
| C25 | RU1 | C27 | 35.9° | 36.4° |
| C25 | RU1 | C28 | 60.6° | 64.6° |
| C25 | RU1 | C29 | 61.5° | 68.9° |
| C25 | RU1 | O5 | 138.3° | 35.5° |
| RU1 | C25 | C26 | 68.7° | 57.9° |
| RU1 | C25 | C27 | 73.1° | 75.8° |
| RU1 | C25 | H31 | 110.8° | 131.8° |
| C26 | RU1 | C27 | 60.8° | 65.2° |
| C26 | RU1 | C28 | 61.7° | 70.5° |
| C26 | RU1 | C29 | 37.5° | 45.2° |
| C26 | RU1 | O5 | 155.9° | 34.7° |
| RU1 | C26 | C25 | 74.6° | 82.7° |
| RU1 | C26 | C29 | 70.5° | 63.9° |
| RU1 | C26 | H32 | 111.8° | 119.2° |
| C27 | RU1 | C28 | 36.1° | 37.1° |
| C27 | RU1 | C29 | 61.1° | 66.4° |
| C27 | RU1 | O5 | 104.5° | 36.3° |
| RU1 | C27 | C25 | 71.0° | 67.8° |
| RU1 | C27 | C28 | 69.7° | 62.2° |
| RU1 | C27 | H33 | 110.4° | 135.5° |
| C28 | RU1 | C29 | 37.1° | 42.2° |
| C28 | RU1 | O5 | 94.9° | 37.2° |
| RU1 | C28 | C27 | 74.2° | 80.6° |
| RU1 | C28 | C29 | 69.0° | 58.2° |
| RU1 | C28 | H34 | 111.2° | 126.2° |
| C29 | RU1 | O5 | 119.7° | 35.2° |
| RU1 | C29 | C26 | 72.0° | 70.9° |
| RU1 | C29 | C28 | 73.9° | 79.6° |
| RU1 | C29 | H35 | 112.1° | 115.1° |
| RU1 | O5 | H29 | 109.5° | 114.1° |
| RU1 | O5 | H30 | 109.5° | 116.1° |
| C26 | C25 | C27 | 108.0° | 108.0° |
| C25 | C26 | C29 | 108.0° | 107.9° |
| C26 | C25 | H31 | 125.0° | 126.0° |
| C25 | C26 | H32 | 125.5° | 126.0° |
| C25 | C27 | C28 | 108.0° | 108.1° |
| C27 | C25 | H31 | 124.9° | 126.0° |
| C25 | C27 | H33 | 124.7° | 126.0° |
| C26 | C29 | C28 | 108.1° | 108.0° |
| C29 | C26 | H32 | 125.5° | 126.0° |
| C26 | C29 | H35 | 125.6° | 126.0° |
| C27 | C28 | C29 | 108.0° | 108.0° |
| C28 | C27 | H33 | 124.7° | 126.0° |
| C27 | C28 | H34 | 125.2° | 126.0° |
| C29 | C28 | H34 | 125.2° | 126.0° |
| C28 | C29 | H35 | 125.6° | 126.0° |
| H4 | C3 | H5 | 109.4° | 108.8° |
| H8 | C6 | H9 | 109.4° | 107.0° |
| H10 | C7 | H11 | 109.5° | 106.6° |
| H12 | C8 | H13 | 109.5° | 106.9° |
| H14 | C9 | H15 | 109.5° | 106.7° |
| H16 | C11 | H17 | 109.5° | 108.3° |
| H18 | C12 | H19 | 109.5° | 107.7° |
| H20 | C13 | H21 | 109.5° | 108.0° |
| H22 | C14 | H23 | 109.5° | 107.6° |
| H29 | O5 | H30 | 109.4° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | O1 | N2 | 174.1° | 179.6° |
| C1 | N1 | C2 | H1 | 180.0° | 179.9° |
| C1 | N1 | C2 | C3 | 103.6° | 115.7° |
| C1 | N1 | C2 | C4 | 4.1° | 2.1° |
| N1 | C1 | N2 | C4 | 6.7° | 0.2° |
| C1 | N1 | C2 | H2 | 124.1° | 120.0° |
| N1 | C1 | N2 | H3 | 173.4° | 179.2° |
| O1 | C1 | N1 | C2 | 176.1° | 178.9° |
| O1 | C1 | N2 | C4 | 178.6° | 179.8° |
| O1 | C1 | N1 | H1 | 3.9° | 1.0° |
| O1 | C1 | N2 | H3 | 1.4° | 0.4° |
| N2 | C1 | N1 | C2 | 1.0° | 1.5° |
| C1 | N2 | C4 | C2 | 8.8° | 1.0° |
| C1 | N2 | C4 | H3 | 180.0° | 179.4° |
| C1 | N2 | C4 | C5 | 132.0° | 118.6° |
| N2 | C1 | N1 | H1 | 179.0° | 178.6° |
| C1 | N2 | C4 | H6 | 104.4° | 115.8° |
| N1 | C2 | C3 | S1 | 91.7° | 85.8° |
| N1 | C2 | C3 | C4 | 109.9° | 113.8° |
| N1 | C2 | C3 | H2 | 133.7° | 124.0° |
| N1 | C2 | C4 | H2 | 122.2° | 117.6° |
| N1 | C2 | C4 | N2 | 7.8° | 1.7° |
| N1 | C2 | C4 | C5 | 138.2° | 124.9° |
| N1 | C2 | C3 | H4 | 29.1° | 154.5° |
| N1 | C2 | C3 | H5 | 147.5° | 34.0° |
| N1 | C2 | C4 | H6 | 107.3° | 114.6° |
| S1 | C3 | C2 | H4 | 120.8° | 119.7° |
| S1 | C3 | C2 | H5 | 120.8° | 119.7° |
| S1 | C3 | C2 | C4 | 18.2° | 28.0° |
| C3 | S1 | C5 | C4 | 45.2° | 44.7° |
| C3 | S1 | C5 | C6 | 168.8° | 174.5° |
| S1 | C3 | C2 | H2 | 134.6° | 150.3° |
| S1 | C3 | H4 | H5 | 117.5° | 121.8° |
| C3 | S1 | C5 | H7 | 70.2° | 68.0° |
| C5 | S1 | C3 | C2 | 39.0° | 43.2° |
| S1 | C5 | C4 | C2 | 37.5° | 34.2° |
| S1 | C5 | C4 | N2 | 83.9° | 79.9° |
| S1 | C5 | C4 | C6 | 116.2° | 124.5° |
| S1 | C5 | C4 | H7 | 113.1° | 112.6° |
| S1 | C5 | C6 | H7 | 118.6° | 117.3° |
| S1 | C5 | C6 | C7 | 79.9° | 143.1° |
| C5 | S1 | C3 | H4 | 159.8° | 76.5° |
| C5 | S1 | C3 | H5 | 81.8° | 162.8° |
| S1 | C5 | C4 | H6 | 151.5° | 154.7° |
| S1 | C5 | C6 | H8 | 40.8° | 94.4° |
| S1 | C5 | C6 | H9 | 159.4° | 21.4° |
| C3 | C2 | C4 | H2 | 116.3° | 122.2° |
| C3 | C2 | C4 | N2 | 113.8° | 118.5° |
| C3 | C2 | C4 | C5 | 16.6° | 4.6° |
| C3 | C2 | N1 | H1 | 76.4° | 64.2° |
| C2 | C3 | H4 | H5 | 117.6° | 121.6° |
| C3 | C2 | C4 | H6 | 131.1° | 125.1° |
| C2 | C4 | N2 | C5 | 123.2° | 117.5° |
| C2 | C4 | N2 | H6 | 113.2° | 116.8° |
| C2 | C4 | C5 | H6 | 114.0° | 120.5° |
| C2 | C4 | C5 | C6 | 153.7° | 158.7° |
| C4 | C2 | N1 | H1 | 176.0° | 178.0° |
| C2 | C4 | N2 | H3 | 171.2° | 179.6° |
| C4 | C2 | C3 | H4 | 139.0° | 91.7° |
| C4 | C2 | C3 | H5 | 102.6° | 147.8° |
| C2 | C4 | C5 | H7 | 75.6° | 78.4° |
| N2 | C4 | C5 | H6 | 124.6° | 125.4° |
| N2 | C4 | C5 | C6 | 32.3° | 44.6° |
| N2 | C4 | C2 | H2 | 129.9° | 119.3° |
| N2 | C4 | C5 | H7 | 163.0° | 167.5° |
| O2 | C10 | N3 | C9 | 173.3° | 171.4° |
| O2 | C10 | N3 | C12 | 7.8° | 150.8° |
| O2 | C10 | N3 | C14 | 179.5° | 37.8° |
| O2 | C10 | C9 | C8 | 45.5° | 82.0° |
| O2 | C10 | C9 | H14 | 164.8° | 38.8° |
| O2 | C10 | C9 | H15 | 73.7° | 155.4° |
| C10 | N3 | C12 | C14 | 172.4° | 171.9° |
| N3 | C10 | C9 | C8 | 142.1° | 106.3° |
| C10 | N3 | C12 | C11 | 136.0° | 141.0° |
| C10 | N3 | C14 | C13 | 144.0° | 139.4° |
| N3 | C10 | C9 | H14 | 22.9° | 132.9° |
| N3 | C10 | C9 | H15 | 98.6° | 16.3° |
| C10 | N3 | C12 | H18 | 15.5° | 97.4° |
| C10 | N3 | C12 | H19 | 103.5° | 20.2° |
| C10 | N3 | C14 | H22 | 95.2° | 18.0° |
| C10 | N3 | C14 | H23 | 23.2° | 99.7° |
| C12 | N3 | C10 | C9 | 178.9° | 37.9° |
| N3 | C12 | C11 | H18 | 120.5° | 121.6° |
| N3 | C12 | C11 | H19 | 120.4° | 121.4° |
| N3 | C12 | C11 | N4 | 56.4° | 51.3° |
| C12 | N3 | C14 | C13 | 44.0° | 48.3° |
| N3 | C12 | C11 | H16 | 62.9° | 171.7° |
| N3 | C12 | C11 | H17 | 175.7° | 69.9° |
| N3 | C12 | H18 | H19 | 118.6° | 118.7° |
| C12 | N3 | C14 | H22 | 76.8° | 169.7° |
| C12 | N3 | C14 | H23 | 164.8° | 72.6° |
| C14 | N3 | C10 | C9 | 7.1° | 133.6° |
| C14 | N3 | C12 | C11 | 51.6° | 47.1° |
| N3 | C14 | C13 | N4 | 44.7° | 53.4° |
| N3 | C14 | C13 | H22 | 120.8° | 122.2° |
| N3 | C14 | C13 | H23 | 120.8° | 120.9° |
| C14 | N3 | C12 | H18 | 172.1° | 74.4° |
| C14 | N3 | C12 | H19 | 68.8° | 167.9° |
| N3 | C14 | C13 | H20 | 75.1° | 174.2° |
| N3 | C14 | C13 | H21 | 164.5° | 67.2° |
| N3 | C14 | H22 | H23 | 117.5° | 118.5° |
| C4 | C5 | C6 | H7 | 130.3° | 122.9° |
| C4 | C5 | C6 | C7 | 169.0° | 97.1° |
| C5 | C4 | C2 | H2 | 99.7° | 117.5° |
| C5 | C4 | N2 | H3 | 48.0° | 62.0° |
| C4 | C5 | C6 | H8 | 70.3° | 25.4° |
| C4 | C5 | C6 | H9 | 48.2° | 141.2° |
| C5 | C6 | C7 | H8 | 120.7° | 122.8° |
| C5 | C6 | C7 | H9 | 120.7° | 121.8° |
| C5 | C6 | C7 | C8 | 178.3° | 178.7° |
| C6 | C5 | C4 | H6 | 92.2° | 80.8° |
| C5 | C6 | H8 | H9 | 117.8° | 116.6° |
| C5 | C6 | C7 | H10 | 58.0° | 57.0° |
| C5 | C6 | C7 | H11 | 61.4° | 58.5° |
| C6 | C7 | C8 | H10 | 120.3° | 122.0° |
| C6 | C7 | C8 | H11 | 120.3° | 122.8° |
| C6 | C7 | C8 | C9 | 163.6° | 104.7° |
| C7 | C6 | C5 | H7 | 38.7° | 25.8° |
| C7 | C6 | H8 | H9 | 117.9° | 115.9° |
| C6 | C7 | H10 | H11 | 119.2° | 116.9° |
| C6 | C7 | C8 | H12 | 76.7° | 18.1° |
| C6 | C7 | C8 | H13 | 44.0° | 134.0° |
| C7 | C8 | C9 | H12 | 119.6° | 123.7° |
| C7 | C8 | C9 | H13 | 119.6° | 121.6° |
| C7 | C8 | C9 | C10 | 73.8° | 179.4° |
| C8 | C7 | C6 | H8 | 61.0° | 58.5° |
| C8 | C7 | C6 | H9 | 57.6° | 56.8° |
| C8 | C7 | H10 | H11 | 119.1° | 116.7° |
| C7 | C8 | H12 | H13 | 121.1° | 116.5° |
| C7 | C8 | C9 | H14 | 45.4° | 58.3° |
| C7 | C8 | C9 | H15 | 166.9° | 57.4° |
| C8 | C9 | C10 | H14 | 119.2° | 120.8° |
| C8 | C9 | C10 | H15 | 119.2° | 122.6° |
| C9 | C8 | C7 | H10 | 43.4° | 133.3° |
| C9 | C8 | C7 | H11 | 76.0° | 18.1° |
| C9 | C8 | H12 | H13 | 121.1° | 115.0° |
| C8 | C9 | H14 | H15 | 122.2° | 117.3° |
| C10 | C9 | C8 | H12 | 166.6° | 57.0° |
| C10 | C9 | C8 | H13 | 45.8° | 57.8° |
| C10 | C9 | H14 | H15 | 122.2° | 118.8° |
| C12 | C11 | N4 | H16 | 119.3° | 119.3° |
| C12 | C11 | N4 | H17 | 119.3° | 120.7° |
| C12 | C11 | N4 | C13 | 62.6° | 60.7° |
| C12 | C11 | N4 | C15 | 146.9° | 115.6° |
| C12 | C11 | H16 | H17 | 122.0° | 119.4° |
| C11 | C12 | H18 | H19 | 118.6° | 117.4° |
| C11 | N4 | C13 | C15 | 149.6° | 176.4° |
| C11 | N4 | C13 | C14 | 55.9° | 61.8° |
| C11 | N4 | C15 | C18 | 148.0° | 46.6° |
| C11 | N4 | C15 | C16 | 35.3° | 124.2° |
| N4 | C11 | H16 | H17 | 122.1° | 121.4° |
| N4 | C11 | C12 | H18 | 176.9° | 70.3° |
| N4 | C11 | C12 | H19 | 64.1° | 172.7° |
| C11 | N4 | C13 | H20 | 63.9° | 178.2° |
| C11 | N4 | C13 | H21 | 175.7° | 58.3° |
| N4 | C13 | C14 | H20 | 119.8° | 120.8° |
| N4 | C13 | C14 | H21 | 119.8° | 120.7° |
| C13 | N4 | C15 | C18 | 63.3° | 137.4° |
| C13 | N4 | C15 | C16 | 113.4° | 51.8° |
| C13 | N4 | C11 | H16 | 56.7° | 179.9° |
| C13 | N4 | C11 | H17 | 178.1° | 59.9° |
| N4 | C13 | H20 | H21 | 120.6° | 121.4° |
| N4 | C13 | C14 | H22 | 76.1° | 175.6° |
| N4 | C13 | C14 | H23 | 165.5° | 67.5° |
| C15 | N4 | C13 | C14 | 154.5° | 114.6° |
| N4 | C15 | C16 | C17 | 176.4° | 177.7° |
| N4 | C15 | C18 | C19 | 177.6° | 176.0° |
| N4 | C15 | C18 | C16 | 176.6° | 171.0° |
| N4 | C15 | C18 | C23 | 0.3° | 8.4° |
| C15 | N4 | C11 | H16 | 93.9° | 3.7° |
| C15 | N4 | C11 | H17 | 27.6° | 123.7° |
| C15 | N4 | C13 | H20 | 85.7° | 5.5° |
| C15 | N4 | C13 | H21 | 34.7° | 125.3° |
| N4 | C15 | C16 | H25 | 3.6° | 6.5° |
| C14 | C13 | H20 | H21 | 120.6° | 119.6° |
| C13 | C14 | H22 | H23 | 117.5° | 117.8° |
| C17 | N5 | C19 | RU1 | 178.2° | 135.2° |
| N5 | C17 | C24 | O3 | 1.4° | 5.5° |
| C17 | N5 | RU1 | O3 | 1.1° | 39.8° |
| N5 | C17 | C24 | O4 | 179.0° | 173.6° |
| N5 | C17 | C16 | C24 | 178.1° | 174.2° |
| C17 | N5 | C19 | C18 | 0.3° | 4.7° |
| C17 | N5 | C19 | C20 | 179.2° | 177.7° |
| N5 | C17 | C16 | C15 | 1.7° | 7.1° |
| C17 | N5 | RU1 | C25 | 83.7° | 39.1° |
| C17 | N5 | RU1 | C26 | 109.6° | 34.5° |
| C17 | N5 | RU1 | C27 | 107.1° | 71.7° |
| C17 | N5 | RU1 | C28 | 164.3° | 104.1° |
| C17 | N5 | RU1 | C29 | 147.1° | 102.3° |
| C17 | N5 | RU1 | O5 | 90.2° | 69.9° |
| N5 | C17 | C16 | H25 | 178.3° | 177.1° |
| C19 | N5 | RU1 | O3 | 179.5° | 179.4° |
| C19 | N5 | C17 | C16 | 1.8° | 6.0° |
| C19 | N5 | C17 | C24 | 179.9° | 179.6° |
| N5 | C19 | C18 | C20 | 179.6° | 177.6° |
| N5 | C19 | C18 | C15 | 1.0° | 4.3° |
| N5 | C19 | C18 | C23 | 177.0° | 179.7° |
| N5 | C19 | C20 | C21 | 177.5° | 178.5° |
| C19 | N5 | RU1 | C25 | 97.9° | 100.4° |
| C19 | N5 | RU1 | C26 | 72.0° | 105.0° |
| C19 | N5 | RU1 | C27 | 74.5° | 67.8° |
| C19 | N5 | RU1 | C28 | 17.3° | 35.5° |
| C19 | N5 | RU1 | C29 | 34.5° | 37.2° |
| C19 | N5 | RU1 | O5 | 88.2° | 69.6° |
| N5 | C19 | C20 | H24 | 2.5° | 0.1° |
| N5 | RU1 | O3 | C24 | 0.4° | 37.6° |
| N5 | RU1 | O3 | C25 | 124.1° | 98.6° |
| N5 | RU1 | O3 | C26 | 93.5° | 136.2° |
| N5 | RU1 | O3 | C27 | 156.9° | 70.8° |
| N5 | RU1 | O3 | C28 | 162.0° | 73.2° |
| N5 | RU1 | O3 | C29 | 99.5° | 142.2° |
| N5 | RU1 | O3 | O5 | 97.6° | 108.0° |
| RU1 | N5 | C17 | C16 | 179.8° | 133.6° |
| RU1 | N5 | C17 | C24 | 1.7° | 40.9° |
| RU1 | N5 | C19 | C18 | 178.5° | 130.5° |
| RU1 | N5 | C19 | C20 | 1.1° | 47.2° |
| N5 | RU1 | C25 | C26 | 46.7° | 174.8° |
| N5 | RU1 | C25 | C27 | 164.4° | 62.9° |
| N5 | RU1 | C25 | C28 | 127.9° | 95.4° |
| N5 | RU1 | C25 | C29 | 85.2° | 141.3° |
| N5 | RU1 | C25 | O5 | 171.0° | 126.9° |
| N5 | RU1 | C26 | C27 | 178.9° | 40.8° |
| N5 | RU1 | C26 | C28 | 139.8° | 80.6° |
| N5 | RU1 | C26 | C29 | 101.6° | 121.4° |
| N5 | RU1 | C26 | O5 | 124.4° | 67.6° |
| N5 | RU1 | C27 | C28 | 84.0° | 118.4° |
| N5 | RU1 | C27 | C29 | 46.0° | 158.7° |
| N5 | RU1 | C27 | O5 | 162.2° | 177.2° |
| N5 | RU1 | C28 | C29 | 28.6° | 178.3° |
| N5 | RU1 | C28 | O5 | 106.6° | 122.3° |
| N5 | RU1 | C29 | O5 | 106.2° | 57.7° |
| N5 | RU1 | O5 | H29 | 180.0° | 108.5° |
| N5 | RU1 | O5 | H30 | 60.0° | 126.7° |
| N5 | RU1 | C25 | H31 | 74.0° | 63.1° |
| N5 | RU1 | C26 | H32 | 19.8° | 120.1° |
| N5 | RU1 | C27 | H33 | 155.4° | 4.1° |
| N5 | RU1 | C28 | H34 | 92.3° | 67.9° |
| N5 | RU1 | C29 | H35 | 37.6° | 127.7° |
| O3 | C24 | O4 | C17 | 177.5° | 179.0° |
| O3 | C24 | C17 | C16 | 179.6° | 169.1° |
| C24 | O3 | RU1 | C25 | 124.6° | 61.0° |
| C24 | O3 | RU1 | C26 | 93.9° | 98.6° |
| C24 | O3 | RU1 | C27 | 157.3° | 33.2° |
| C24 | O3 | RU1 | C28 | 162.4° | 35.5° |
| C24 | O3 | RU1 | C29 | 100.0° | 104.6° |
| C24 | O3 | RU1 | O5 | 97.2° | 70.4° |
| RU1 | O3 | C24 | O4 | 177.8° | 151.3° |
| RU1 | O3 | C24 | C17 | 0.3° | 29.7° |
| O3 | RU1 | C25 | C26 | 126.2° | 107.1° |
| O3 | RU1 | C25 | C27 | 116.1° | 130.5° |
| O3 | RU1 | C25 | C28 | 152.6° | 163.1° |
| O3 | RU1 | C25 | C29 | 164.7° | 151.0° |
| O3 | RU1 | C25 | O5 | 91.5° | 165.4° |
| O3 | RU1 | C26 | C27 | 95.0° | 104.9° |
| O3 | RU1 | C26 | C28 | 136.4° | 144.7° |
| O3 | RU1 | C26 | C29 | 174.5° | 174.4° |
| O3 | RU1 | C26 | O5 | 151.7° | 131.7° |
| O3 | RU1 | C27 | C28 | 174.3° | 177.6° |
| O3 | RU1 | C27 | C29 | 147.7° | 137.3° |
| O3 | RU1 | C27 | O5 | 96.1° | 113.2° |
| O3 | RU1 | C28 | C29 | 125.3° | 114.3° |
| O3 | RU1 | C28 | O5 | 99.5° | 58.3° |
| O3 | RU1 | C29 | O5 | 160.1° | 61.5° |
| O3 | RU1 | O5 | H29 | 97.4° | 174.2° |
| O3 | RU1 | O5 | H30 | 142.6° | 49.4° |
| O3 | RU1 | C25 | H31 | 5.5° | 4.5° |
| O3 | RU1 | C26 | H32 | 64.0° | 55.9° |
| O3 | RU1 | C27 | H33 | 53.7° | 68.1° |
| O3 | RU1 | C28 | H34 | 113.8° | 131.9° |
| O3 | RU1 | C29 | H35 | 131.3° | 113.1° |
| O4 | C24 | C17 | C16 | 2.9° | 11.8° |
| C17 | C16 | C15 | C18 | 0.3° | 6.3° |
| C17 | C16 | C15 | H25 | 180.0° | 175.8° |
| C24 | C17 | C16 | C15 | 179.8° | 178.7° |
| C24 | C17 | C16 | H25 | 0.2° | 2.9° |
| C19 | C18 | C15 | C23 | 177.9° | 175.6° |
| C18 | C19 | C20 | C21 | 2.9° | 0.8° |
| C19 | C18 | C15 | C16 | 1.0° | 4.9° |
| C19 | C18 | C23 | C22 | 8.4° | 2.0° |
| C18 | C19 | C20 | H24 | 177.1° | 177.6° |
| C19 | C18 | C23 | H27 | 171.6° | 177.5° |
| C20 | C19 | C18 | C15 | 179.4° | 178.2° |
| C20 | C19 | C18 | C23 | 2.5° | 2.1° |
| C19 | C20 | C21 | H24 | 180.0° | 178.4° |
| C19 | C20 | C21 | C22 | 2.8° | 0.8° |
| C19 | C20 | C21 | H26 | 177.2° | 179.9° |
| C15 | C18 | C23 | C22 | 173.7° | 177.7° |
| C18 | C15 | C16 | H25 | 179.7° | 177.9° |
| C15 | C18 | C23 | H27 | 6.3° | 1.8° |
| C23 | C18 | C15 | C16 | 176.9° | 179.4° |
| C18 | C23 | C22 | C21 | 8.4° | 0.5° |
| C18 | C23 | C22 | H27 | 180.0° | 179.5° |
| C18 | C23 | C22 | H28 | 171.6° | 179.2° |
| C20 | C21 | C22 | H26 | 180.0° | 179.3° |
| C20 | C21 | C22 | C23 | 2.3° | 0.9° |
| C20 | C21 | C22 | H28 | 177.7° | 179.3° |
| C21 | C22 | C23 | H28 | 180.0° | 179.7° |
| C22 | C21 | C20 | H24 | 177.2° | 179.2° |
| C21 | C22 | C23 | H27 | 171.6° | 179.0° |
| C23 | C22 | C21 | H26 | 177.7° | 179.7° |
| C25 | RU1 | C26 | C27 | 36.5° | 33.5° |
| C25 | RU1 | C26 | C28 | 77.9° | 73.3° |
| C25 | RU1 | C26 | C29 | 116.0° | 114.1° |
| C25 | RU1 | C26 | O5 | 93.2° | 60.3° |
| C25 | RU1 | C27 | C28 | 118.4° | 126.4° |
| C25 | RU1 | C27 | C29 | 80.4° | 86.1° |
| C25 | RU1 | C27 | O5 | 163.4° | 62.0° |
| C25 | RU1 | C28 | C29 | 80.6° | 86.1° |
| C25 | RU1 | C28 | O5 | 144.2° | 30.2° |
| C25 | RU1 | C29 | O5 | 131.9° | 14.5° |
| RU1 | C25 | C26 | H31 | 101.1° | 121.1° |
| RU1 | C25 | C27 | H31 | 103.9° | 131.8° |
| C25 | RU1 | O5 | H29 | 7.6° | 169.7° |
| C25 | RU1 | O5 | H30 | 127.6° | 65.4° |
| RU1 | C25 | C26 | H32 | 106.1° | 120.9° |
| RU1 | C25 | C27 | H33 | 102.2° | 131.0° |
| C25 | RU1 | C28 | H34 | 158.5° | 160.1° |
| C25 | RU1 | C29 | H35 | 159.5° | 160.1° |
| C26 | RU1 | C27 | C28 | 81.1° | 90.1° |
| C26 | RU1 | C27 | C29 | 43.1° | 49.8° |
| C26 | RU1 | C27 | O5 | 159.4° | 25.7° |
| C26 | RU1 | C28 | C29 | 38.5° | 43.7° |
| C26 | RU1 | C28 | O5 | 173.8° | 12.2° |
| C26 | RU1 | C29 | O5 | 169.5° | 53.0° |
| RU1 | C26 | C29 | H32 | 103.4° | 108.3° |
| C26 | RU1 | O5 | H29 | 55.9° | 118.4° |
| C26 | RU1 | O5 | H30 | 64.0° | 6.5° |
| C26 | RU1 | C27 | H33 | 158.2° | 155.6° |
| C26 | RU1 | C28 | H34 | 159.4° | 157.5° |
| RU1 | C26 | C29 | H35 | 104.7° | 107.7° |
| C27 | RU1 | C28 | C29 | 116.9° | 118.0° |
| C27 | RU1 | C28 | O5 | 107.9° | 62.1° |
| C27 | RU1 | C29 | O5 | 90.8° | 24.8° |
| RU1 | C27 | C28 | H33 | 101.3° | 127.9° |
| C27 | RU1 | O5 | H29 | 7.0° | 105.4° |
| C27 | RU1 | O5 | H30 | 113.0° | 129.7° |
| C27 | RU1 | C26 | H32 | 159.0° | 160.8° |
| RU1 | C27 | C28 | H34 | 105.1° | 128.4° |
| C27 | RU1 | C29 | H35 | 159.3° | 160.6° |
| C28 | RU1 | C29 | O5 | 53.9° | 60.4° |
| RU1 | C28 | C29 | H34 | 101.8° | 114.1° |
| C28 | RU1 | O5 | H29 | 42.4° | 41.1° |
| C28 | RU1 | O5 | H30 | 77.6° | 165.9° |
| C28 | RU1 | C25 | H31 | 158.1° | 158.6° |
| C28 | RU1 | C26 | H32 | 159.6° | 159.3° |
| RU1 | C28 | C29 | H35 | 106.0° | 113.6° |
| C29 | RU1 | O5 | H29 | 71.7° | 34.0° |
| C29 | RU1 | O5 | H30 | 48.3° | 90.8° |
| C29 | RU1 | C25 | H31 | 159.2° | 155.6° |
| C29 | RU1 | C27 | H33 | 158.6° | 154.6° |
| RU1 | O5 | H29 | H30 | 120.0° | 129.7° |
| O5 | RU1 | C25 | H31 | 97.0° | 170.0° |
| O5 | RU1 | C26 | H32 | 144.3° | 172.3° |
| O5 | RU1 | C27 | H33 | 42.4° | 178.7° |
| O5 | RU1 | C28 | H34 | 14.3° | 169.8° |
| O5 | RU1 | C29 | H35 | 68.6° | 174.6° |
| C26 | C25 | C27 | H31 | 164.1° | 179.4° |
| C25 | C26 | C29 | H32 | 169.0° | 179.6° |
| C26 | C25 | C27 | C28 | 0.0° | 0.3° |
| C25 | C26 | C29 | C28 | 0.1° | 0.3° |
| C26 | C25 | C27 | H33 | 162.4° | 179.8° |
| C25 | C26 | C29 | H35 | 170.4° | 179.7° |
| C27 | C25 | C26 | C29 | 0.0° | 0.0° |
| C25 | C27 | C28 | H33 | 162.3° | 179.5° |
| C25 | C27 | C28 | C29 | 0.1° | 0.4° |
| C27 | C25 | C26 | H32 | 169.0° | 179.7° |
| C25 | C27 | C28 | H34 | 166.2° | 180.0° |
| C26 | C29 | C28 | C27 | 0.1° | 0.4° |
| C26 | C29 | C28 | H35 | 170.4° | 179.4° |
| C29 | C26 | C25 | H31 | 164.1° | 179.4° |
| C26 | C29 | C28 | H34 | 166.2° | 180.0° |
| C27 | C28 | C29 | H34 | 166.2° | 179.6° |
| C28 | C27 | C25 | H31 | 164.1° | 179.7° |
| C27 | C28 | C29 | H35 | 170.4° | 179.9° |
| C28 | C29 | C26 | H32 | 169.0° | 179.9° |
| C29 | C28 | C27 | H33 | 162.4° | 180.0° |
| H1 | N1 | C2 | H2 | 55.9° | 60.1° |
| H2 | C2 | C3 | H4 | 104.6° | 30.5° |
| H2 | C2 | C3 | H5 | 13.8° | 90.0° |
| H2 | C2 | C4 | H6 | 14.9° | 2.9° |
| H3 | N2 | C4 | H6 | 75.6° | 63.6° |
| H6 | C4 | C5 | H7 | 38.4° | 42.1° |
| H7 | C5 | C6 | H8 | 159.4° | 148.3° |
| H7 | C5 | C6 | H9 | 82.1° | 95.9° |
| H8 | C6 | C7 | H10 | 178.8° | 179.8° |
| H8 | C6 | C7 | H11 | 59.3° | 64.3° |
| H9 | C6 | C7 | H10 | 62.7° | 64.8° |
| H9 | C6 | C7 | H11 | 177.9° | 179.7° |
| H10 | C7 | C8 | H12 | 163.0° | 103.9° |
| H10 | C7 | C8 | H13 | 76.3° | 12.0° |
| H11 | C7 | C8 | H12 | 43.6° | 140.9° |
| H11 | C7 | C8 | H13 | 164.3° | 103.2° |
| H12 | C8 | C9 | H14 | 74.2° | 178.0° |
| H12 | C8 | C9 | H15 | 47.3° | 66.2° |
| H13 | C8 | C9 | H14 | 165.1° | 63.2° |
| H13 | C8 | C9 | H15 | 73.4° | 179.0° |
| H16 | C11 | C12 | H18 | 57.6° | 50.2° |
| H16 | C11 | C12 | H19 | 176.6° | 66.8° |
| H17 | C11 | C12 | H18 | 63.9° | 168.6° |
| H17 | C11 | C12 | H19 | 55.2° | 51.5° |
| H20 | C13 | C14 | H22 | 164.1° | 63.6° |
| H20 | C13 | C14 | H23 | 45.7° | 53.3° |
| H21 | C13 | C14 | H22 | 43.7° | 54.9° |
| H21 | C13 | C14 | H23 | 74.7° | 171.9° |
| H24 | C20 | C21 | H26 | 2.8° | 1.5° |
| H26 | C21 | C22 | H28 | 2.3° | 0.0° |
| H27 | C23 | C22 | H28 | 8.4° | 1.3° |
| H31 | C25 | C26 | H32 | 4.9° | 0.2° |
| H31 | C25 | C27 | H33 | 1.7° | 0.8° |
| H32 | C26 | C29 | H35 | 1.4° | 0.7° |
| H33 | C27 | C28 | H34 | 3.8° | 0.4° |
| H34 | C28 | C29 | H35 | 4.2° | 0.5° |
