EPW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C1 | doub | 1.21Å | 1.20Å | |
| C1 | C4 | sing | 1.51Å | 1.50Å | |
| O10 | C9 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.49Å | |
| C4 | C9 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C9 | C11 | sing | 1.51Å | 1.49Å | |
| C5 | C7 | sing | 1.53Å | 1.50Å | |
| C11 | O12 | doub | 1.21Å | 1.22Å | |
| C11 | N13 | sing | 1.35Å | 1.33Å | |
| N13 | C14 | sing | 1.47Å | 1.45Å | |
| C17 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | sing | 1.53Å | 1.48Å | |
| C14 | C18 | sing | 1.51Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| O19 | C18 | doub | 1.21Å | 1.21Å | |
| C18 | N20 | sing | 1.35Å | 1.31Å | |
| C24 | C22 | sing | 1.53Å | 1.50Å | |
| N20 | C21 | sing | 1.47Å | 1.45Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C21 | C25 | sing | 1.51Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| O26 | C25 | doub | 1.21Å | 1.24Å | |
| C25 | O27 | sing | 1.34Å | 1.24Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| O10 | H20 | sing | 0.97Å | 0.95Å | |
| N13 | H21 | sing | 0.97Å | 1.00Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| N20 | H26 | sing | 0.97Å | 1.00Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C1 | OXT | sing | 1.34Å | 1.34Å | |
| OXT | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C1 | C4 | 120.2° | 120.0° |
| O3 | C1 | OXT | 124.8° | 120.0° |
| C1 | C4 | C9 | 104.7° | 109.5° |
| C1 | C4 | C5 | 104.4° | 109.5° |
| C1 | C4 | H1 | 111.8° | 109.5° |
| C4 | C1 | OXT | 114.5° | 120.0° |
| O10 | C9 | C4 | 110.0° | 109.5° |
| O10 | C9 | C11 | 106.8° | 109.5° |
| O10 | C9 | H19 | 108.8° | 109.5° |
| C9 | O10 | H20 | 109.5° | 114.0° |
| C6 | C5 | C4 | 107.6° | 109.5° |
| C6 | C5 | C7 | 107.2° | 109.5° |
| C6 | C5 | H2 | 110.0° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.4° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C9 | C4 | C5 | 112.8° | 109.5° |
| C4 | C9 | C11 | 116.3° | 109.5° |
| C9 | C4 | H1 | 111.1° | 109.5° |
| C4 | C9 | H19 | 107.1° | 109.5° |
| C4 | C5 | C7 | 112.2° | 109.4° |
| C5 | C4 | H1 | 111.6° | 109.5° |
| C4 | C5 | H2 | 109.8° | 109.5° |
| C9 | C11 | O12 | 120.9° | 120.0° |
| C9 | C11 | N13 | 112.5° | 120.0° |
| C11 | C9 | H19 | 107.7° | 109.5° |
| C7 | C5 | H2 | 109.9° | 109.5° |
| C5 | C7 | H6 | 109.5° | 109.5° |
| C5 | C7 | H7 | 109.5° | 109.5° |
| C5 | C7 | H8 | 109.5° | 109.5° |
| O12 | C11 | N13 | 126.4° | 120.0° |
| C11 | N13 | C14 | 125.9° | 120.0° |
| C11 | N13 | H21 | 117.0° | 120.0° |
| N13 | C14 | C15 | 103.8° | 109.4° |
| N13 | C14 | C18 | 113.5° | 109.5° |
| C14 | N13 | H21 | 117.0° | 120.0° |
| N13 | C14 | H22 | 113.0° | 109.5° |
| C17 | C15 | C14 | 107.5° | 109.5° |
| C17 | C15 | C16 | 109.3° | 109.5° |
| C17 | C15 | H9 | 110.7° | 109.5° |
| C15 | C17 | H10 | 109.5° | 109.4° |
| C15 | C17 | H11 | 109.5° | 109.5° |
| C15 | C17 | H12 | 109.5° | 109.5° |
| C15 | C14 | C18 | 100.6° | 109.5° |
| C14 | C15 | C16 | 107.3° | 109.5° |
| C14 | C15 | H9 | 111.1° | 109.4° |
| C15 | C14 | H22 | 112.5° | 109.5° |
| C14 | C18 | O19 | 120.6° | 120.0° |
| C14 | C18 | N20 | 114.9° | 120.0° |
| C18 | C14 | H22 | 112.6° | 109.5° |
| C16 | C15 | H9 | 110.7° | 109.5° |
| C15 | C16 | H23 | 109.5° | 109.4° |
| C15 | C16 | H24 | 109.4° | 109.5° |
| C15 | C16 | H25 | 109.5° | 109.5° |
| O19 | C18 | N20 | 124.2° | 120.0° |
| C18 | N20 | C21 | 119.3° | 120.0° |
| C18 | N20 | H26 | 120.3° | 120.1° |
| C24 | C22 | C21 | 105.1° | 109.5° |
| C24 | C22 | C23 | 106.5° | 109.4° |
| C24 | C22 | H14 | 111.3° | 109.5° |
| C22 | C24 | H15 | 109.5° | 109.5° |
| C22 | C24 | H16 | 109.5° | 109.5° |
| C22 | C24 | H17 | 109.5° | 109.5° |
| N20 | C21 | C22 | 109.8° | 109.5° |
| N20 | C21 | C25 | 108.2° | 109.4° |
| N20 | C21 | H13 | 110.5° | 109.5° |
| C21 | N20 | H26 | 120.3° | 119.9° |
| C22 | C21 | C25 | 109.2° | 109.5° |
| C21 | C22 | C23 | 110.9° | 109.5° |
| C22 | C21 | H13 | 109.7° | 109.5° |
| C21 | C22 | H14 | 111.4° | 109.4° |
| C21 | C25 | O26 | 118.2° | 120.0° |
| C21 | C25 | O27 | 116.5° | 120.0° |
| C25 | C21 | H13 | 109.5° | 109.5° |
| C23 | C22 | H14 | 111.4° | 109.5° |
| C22 | C23 | H28 | 109.5° | 109.4° |
| C22 | C23 | H29 | 109.4° | 109.5° |
| C22 | C23 | H30 | 109.5° | 109.5° |
| O26 | C25 | O27 | 125.3° | 120.0° |
| C25 | O27 | H27 | 109.5° | 117.0° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H3 | C6 | H5 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.4° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H6 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.4° |
| H10 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.4° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H15 | C24 | H17 | 109.5° | 109.4° |
| H16 | C24 | H17 | 109.4° | 109.5° |
| H23 | C16 | H24 | 109.5° | 109.4° |
| H23 | C16 | H25 | 109.4° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.4° |
| H28 | C23 | H29 | 109.5° | 109.5° |
| H28 | C23 | H30 | 109.4° | 109.5° |
| H29 | C23 | H30 | 109.5° | 109.5° |
| C1 | OXT | H18 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C1 | C4 | OXT | 172.4° | 180.0° |
| O3 | C1 | C4 | C9 | 133.0° | 0.0° |
| O3 | C1 | C4 | C5 | 108.2° | 120.0° |
| O3 | C1 | C4 | H1 | 12.6° | 120.0° |
| O3 | C1 | OXT | H18 | 0.0° | 0.0° |
| C1 | C4 | C9 | O10 | 51.5° | 60.2° |
| C1 | C4 | C5 | C6 | 60.9° | 175.9° |
| C1 | C4 | C9 | C5 | 112.9° | 120.0° |
| C1 | C4 | C9 | H1 | 120.9° | 120.0° |
| C1 | C4 | C5 | H1 | 120.9° | 120.0° |
| C1 | C4 | C9 | C11 | 173.1° | 59.8° |
| C1 | C4 | C5 | C7 | 178.6° | 64.1° |
| C1 | C4 | C5 | H2 | 58.8° | 55.9° |
| C1 | C4 | C9 | H19 | 66.5° | 179.8° |
| C4 | C1 | OXT | H18 | 172.0° | 180.0° |
| O10 | C9 | C4 | C11 | 121.6° | 120.0° |
| O10 | C9 | C4 | H19 | 118.0° | 120.0° |
| O10 | C9 | C4 | C5 | 164.5° | 59.8° |
| O10 | C9 | C11 | H19 | 116.7° | 120.0° |
| O10 | C9 | C11 | O12 | 125.8° | 4.4° |
| O10 | C9 | C11 | N13 | 48.9° | 175.7° |
| O10 | C9 | C4 | H1 | 69.3° | 179.8° |
| C6 | C5 | C4 | C9 | 174.0° | 56.0° |
| C6 | C5 | C4 | C7 | 117.7° | 120.0° |
| C6 | C5 | C4 | H2 | 119.7° | 120.0° |
| C6 | C5 | C7 | H2 | 119.6° | 120.0° |
| C6 | C5 | C4 | H1 | 60.0° | 64.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C5 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C7 | H7 | 60.0° | 60.0° |
| C6 | C5 | C7 | H8 | 60.0° | 60.0° |
| C9 | C4 | C5 | H1 | 126.0° | 120.0° |
| C4 | C9 | C11 | H19 | 120.1° | 120.0° |
| C9 | C4 | C5 | C7 | 68.3° | 175.9° |
| C4 | C9 | C11 | O12 | 111.0° | 115.6° |
| C4 | C9 | C11 | N13 | 74.4° | 64.3° |
| C9 | C4 | C5 | H2 | 54.3° | 64.0° |
| C4 | C9 | O10 | H20 | 180.0° | 60.0° |
| C9 | C4 | C1 | OXT | 39.4° | 180.0° |
| C5 | C4 | C9 | C11 | 73.9° | 179.8° |
| C4 | C5 | C7 | H2 | 122.5° | 120.0° |
| C4 | C5 | C6 | H3 | 180.0° | 56.8° |
| C4 | C5 | C6 | H4 | 60.0° | 176.8° |
| C4 | C5 | C6 | H5 | 60.0° | 63.2° |
| C4 | C5 | C7 | H6 | 62.1° | 60.1° |
| C4 | C5 | C7 | H7 | 57.9° | 180.0° |
| C4 | C5 | C7 | H8 | 177.9° | 60.0° |
| C5 | C4 | C9 | H19 | 46.5° | 60.2° |
| C5 | C4 | C1 | OXT | 79.4° | 60.0° |
| C9 | C11 | O12 | N13 | 173.8° | 179.9° |
| C9 | C11 | N13 | C14 | 180.0° | 175.0° |
| C11 | C9 | C4 | H1 | 52.2° | 60.2° |
| C11 | C9 | O10 | H20 | 52.9° | 60.0° |
| C9 | C11 | N13 | H21 | 0.0° | 5.0° |
| C7 | C5 | C4 | H1 | 57.7° | 55.9° |
| C7 | C5 | C6 | H3 | 59.1° | 63.1° |
| C7 | C5 | C6 | H4 | 60.9° | 56.9° |
| C7 | C5 | C6 | H5 | 179.1° | 176.9° |
| C5 | C7 | H6 | H7 | 120.0° | 119.9° |
| C5 | C7 | H6 | H8 | 120.0° | 120.0° |
| C5 | C7 | H7 | H8 | 120.0° | 120.0° |
| O12 | C11 | N13 | C14 | 5.7° | 4.9° |
| O12 | C11 | C9 | H19 | 9.1° | 124.4° |
| O12 | C11 | N13 | H21 | 174.3° | 175.1° |
| C11 | N13 | C14 | H21 | 180.0° | 180.0° |
| C11 | N13 | C14 | C15 | 160.8° | 114.7° |
| C11 | N13 | C14 | C18 | 90.9° | 125.2° |
| N13 | C11 | C9 | H19 | 165.5° | 55.7° |
| C11 | N13 | C14 | H22 | 38.7° | 5.2° |
| N13 | C14 | C15 | C17 | 64.3° | 54.8° |
| N13 | C14 | C15 | C18 | 117.6° | 120.0° |
| N13 | C14 | C15 | H22 | 122.4° | 120.0° |
| N13 | C14 | C18 | H22 | 129.9° | 120.0° |
| N13 | C14 | C15 | C16 | 178.2° | 65.3° |
| N13 | C14 | C18 | O19 | 44.8° | 0.0° |
| N13 | C14 | C18 | N20 | 140.5° | 180.0° |
| N13 | C14 | C15 | H9 | 57.0° | 174.7° |
| C17 | C15 | C14 | C16 | 117.5° | 120.1° |
| C17 | C15 | C14 | H9 | 121.3° | 119.9° |
| C17 | C15 | C14 | C18 | 178.1° | 65.2° |
| C17 | C15 | C16 | H9 | 122.2° | 120.0° |
| C15 | C17 | H10 | H11 | 120.0° | 120.0° |
| C15 | C17 | H10 | H12 | 120.0° | 120.0° |
| C15 | C17 | H11 | H12 | 120.0° | 120.1° |
| C17 | C15 | C14 | H22 | 58.1° | 174.7° |
| C17 | C15 | C16 | H23 | 180.0° | 60.0° |
| C17 | C15 | C16 | H24 | 60.0° | 60.0° |
| C17 | C15 | C16 | H25 | 60.0° | 180.0° |
| C15 | C14 | C18 | H22 | 119.9° | 120.0° |
| C14 | C15 | C16 | H9 | 121.4° | 119.9° |
| C15 | C14 | C18 | O19 | 65.4° | 120.0° |
| C15 | C14 | C18 | N20 | 109.2° | 60.0° |
| C14 | C15 | C17 | H10 | 180.0° | 64.4° |
| C14 | C15 | C17 | H11 | 60.0° | 55.6° |
| C14 | C15 | C17 | H12 | 60.0° | 175.6° |
| C15 | C14 | N13 | H21 | 19.2° | 65.3° |
| C14 | C15 | C16 | H23 | 63.7° | 60.0° |
| C14 | C15 | C16 | H24 | 56.4° | 180.0° |
| C14 | C15 | C16 | H25 | 176.4° | 60.0° |
| C18 | C14 | C15 | C16 | 60.6° | 174.7° |
| C14 | C18 | O19 | N20 | 174.1° | 179.9° |
| C14 | C18 | N20 | C21 | 180.0° | 180.0° |
| C18 | C14 | C15 | H9 | 60.6° | 54.7° |
| C18 | C14 | N13 | H21 | 89.1° | 54.7° |
| C14 | C18 | N20 | H26 | 0.0° | 0.0° |
| C16 | C15 | C17 | H10 | 63.8° | 55.7° |
| C16 | C15 | C17 | H11 | 56.3° | 175.6° |
| C16 | C15 | C17 | H12 | 176.2° | 64.3° |
| C16 | C15 | C14 | H22 | 59.4° | 54.6° |
| C15 | C16 | H23 | H24 | 120.0° | 120.0° |
| C15 | C16 | H23 | H25 | 120.0° | 120.1° |
| C15 | C16 | H24 | H25 | 120.0° | 120.0° |
| O19 | C18 | N20 | C21 | 5.6° | 0.1° |
| O19 | C18 | C14 | H22 | 174.7° | 120.0° |
| O19 | C18 | N20 | H26 | 174.4° | 180.0° |
| C18 | N20 | C21 | H26 | 180.0° | 180.0° |
| C18 | N20 | C21 | C22 | 117.5° | 155.0° |
| C18 | N20 | C21 | C25 | 123.4° | 85.0° |
| C18 | N20 | C21 | H13 | 3.6° | 35.0° |
| N20 | C18 | C14 | H22 | 10.7° | 60.0° |
| C24 | C22 | C21 | N20 | 50.0° | 65.0° |
| C24 | C22 | C21 | C23 | 114.7° | 119.9° |
| C24 | C22 | C21 | H14 | 120.7° | 120.0° |
| C24 | C22 | C21 | C25 | 168.5° | 55.0° |
| C24 | C22 | C23 | H14 | 121.6° | 120.1° |
| C24 | C22 | C21 | H13 | 71.5° | 175.0° |
| C22 | C24 | H15 | H16 | 120.0° | 120.0° |
| C22 | C24 | H15 | H17 | 120.0° | 120.0° |
| C22 | C24 | H16 | H17 | 120.0° | 120.0° |
| C24 | C22 | C23 | H28 | 180.0° | 180.0° |
| C24 | C22 | C23 | H29 | 60.0° | 60.1° |
| C24 | C22 | C23 | H30 | 60.0° | 59.9° |
| N20 | C21 | C22 | C25 | 118.4° | 120.0° |
| N20 | C21 | C22 | H13 | 121.6° | 120.0° |
| N20 | C21 | C25 | H13 | 120.5° | 120.0° |
| N20 | C21 | C22 | C23 | 64.6° | 175.0° |
| N20 | C21 | C25 | O26 | 25.9° | 0.0° |
| N20 | C21 | C25 | O27 | 154.1° | 180.0° |
| N20 | C21 | C22 | H14 | 170.7° | 55.0° |
| C22 | C21 | C25 | H13 | 120.1° | 120.0° |
| C21 | C22 | C23 | H14 | 124.6° | 120.0° |
| C22 | C21 | C25 | O26 | 145.3° | 120.0° |
| C22 | C21 | C25 | O27 | 34.7° | 60.0° |
| C21 | C22 | C24 | H15 | 180.0° | 60.0° |
| C21 | C22 | C24 | H16 | 60.0° | 180.0° |
| C21 | C22 | C24 | H17 | 60.0° | 60.0° |
| C22 | C21 | N20 | H26 | 62.5° | 25.0° |
| C21 | C22 | C23 | H28 | 66.1° | 60.0° |
| C21 | C22 | C23 | H29 | 173.8° | 180.0° |
| C21 | C22 | C23 | H30 | 53.8° | 60.0° |
| C25 | C21 | C22 | C23 | 53.8° | 65.0° |
| C21 | C25 | O26 | O27 | 179.9° | 180.0° |
| C25 | C21 | C22 | H14 | 70.8° | 175.0° |
| C25 | C21 | N20 | H26 | 56.5° | 95.0° |
| C21 | C25 | O27 | H27 | 179.9° | 180.0° |
| C23 | C22 | C21 | H13 | 173.8° | 55.0° |
| C23 | C22 | C24 | H15 | 62.3° | 60.0° |
| C23 | C22 | C24 | H16 | 177.7° | 60.1° |
| C23 | C22 | C24 | H17 | 57.7° | 180.0° |
| C22 | C23 | H28 | H29 | 120.0° | 120.0° |
| C22 | C23 | H28 | H30 | 120.0° | 120.0° |
| C22 | C23 | H29 | H30 | 120.0° | 120.0° |
| O26 | C25 | C21 | H13 | 94.6° | 120.0° |
| O26 | C25 | O27 | H27 | 0.0° | 0.0° |
| O27 | C25 | C21 | H13 | 85.5° | 60.0° |
| H1 | C4 | C5 | H2 | 179.7° | 175.9° |
| H1 | C4 | C9 | H19 | 172.7° | 59.8° |
| H1 | C4 | C1 | OXT | 159.8° | 60.0° |
| H2 | C5 | C6 | H3 | 60.4° | 176.8° |
| H2 | C5 | C6 | H4 | 179.5° | 63.1° |
| H2 | C5 | C6 | H5 | 59.6° | 56.8° |
| H2 | C5 | C7 | H6 | 60.4° | 59.9° |
| H2 | C5 | C7 | H7 | 179.6° | 60.0° |
| H2 | C5 | C7 | H8 | 59.6° | 180.0° |
| H3 | C6 | H4 | H5 | 120.0° | 119.9° |
| H6 | C7 | H7 | H8 | 120.0° | 120.0° |
| H9 | C15 | C17 | H10 | 58.5° | 175.7° |
| H9 | C15 | C17 | H11 | 178.5° | 64.3° |
| H9 | C15 | C17 | H12 | 61.5° | 55.7° |
| H9 | C15 | C14 | H22 | 179.4° | 65.3° |
| H9 | C15 | C16 | H23 | 57.8° | 180.0° |
| H9 | C15 | C16 | H24 | 177.8° | 60.1° |
| H9 | C15 | C16 | H25 | 62.2° | 59.9° |
| H10 | C17 | H11 | H12 | 120.0° | 120.0° |
| H13 | C21 | C22 | H14 | 49.2° | 65.0° |
| H13 | C21 | N20 | H26 | 176.4° | 145.0° |
| H14 | C22 | C24 | H15 | 59.3° | 179.9° |
| H14 | C22 | C24 | H16 | 60.7° | 60.0° |
| H14 | C22 | C24 | H17 | 179.3° | 60.0° |
| H14 | C22 | C23 | H28 | 58.4° | 60.0° |
| H14 | C22 | C23 | H29 | 61.6° | 60.0° |
| H14 | C22 | C23 | H30 | 178.4° | 180.0° |
| H15 | C24 | H16 | H17 | 120.0° | 120.0° |
| H19 | C9 | O10 | H20 | 63.0° | 180.0° |
| H21 | N13 | C14 | H22 | 141.3° | 174.7° |
| H23 | C16 | H24 | H25 | 120.0° | 120.0° |
| H28 | C23 | H29 | H30 | 120.0° | 120.0° |
