4WM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C2 | SE | sing | 1.96Å | 1.79Å | |
| C2 | C3 | sing | 1.50Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| SE | C7 | sing | 1.96Å | 1.79Å | |
| C5 | C4 | sing | 1.50Å | 1.52Å | |
| C4 | C3 | doub | 1.29Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| O4 | C12 | sing | 1.43Å | 1.43Å | |
| C8 | N | sing | 1.47Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C12 | N | sing | 1.47Å | 1.43Å | |
| C12 | O3 | sing | 1.43Å | 1.41Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| O3 | C13 | sing | 1.43Å | 1.43Å | |
| C16 | C13 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.51Å | |
| C11 | O2 | sing | 1.43Å | 1.41Å | |
| C11 | O1 | sing | 1.43Å | 1.42Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| O4 | H3 | sing | 0.97Å | 0.95Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.08Å | 1.08Å | |
| C4 | H26 | sing | 1.08Å | 1.08Å | |
| C5 | H28 | sing | 1.09Å | 1.10Å | |
| C5 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H30 | sing | 1.09Å | 1.10Å | |
| C6 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.0° | 108.4° |
| C1 | C2 | SE | 108.2° | 109.3° |
| C1 | C2 | C3 | 108.6° | 110.2° |
| C1 | C2 | H23 | 110.0° | 109.2° |
| C2 | C1 | H32 | 107.8° | 109.7° |
| C2 | C1 | H33 | 107.8° | 109.7° |
| C1 | C6 | C5 | 119.3° | 108.4° |
| C1 | C6 | H30 | 107.0° | 109.6° |
| C1 | C6 | H31 | 107.0° | 109.8° |
| C6 | C1 | H32 | 107.8° | 109.6° |
| C6 | C1 | H33 | 107.9° | 109.6° |
| SE | C2 | C3 | 113.2° | 109.4° |
| C2 | SE | C7 | 107.0° | 101.0° |
| SE | C2 | H23 | 106.9° | 109.4° |
| C2 | C3 | C4 | 110.0° | 124.1° |
| C3 | C2 | H23 | 109.9° | 109.4° |
| C2 | C3 | H24 | 125.0° | 118.0° |
| C6 | C5 | C4 | 117.1° | 110.1° |
| C6 | C5 | H28 | 107.5° | 109.3° |
| C6 | C5 | H29 | 107.5° | 109.2° |
| C5 | C6 | H30 | 107.0° | 109.7° |
| C5 | C6 | H31 | 107.0° | 109.6° |
| SE | C7 | C8 | 113.5° | 109.5° |
| SE | C7 | H21 | 108.5° | 109.5° |
| SE | C7 | H22 | 108.5° | 109.5° |
| C5 | C4 | C3 | 107.9° | 124.1° |
| C5 | C4 | H26 | 126.0° | 117.9° |
| C4 | C5 | H28 | 107.5° | 109.4° |
| C4 | C5 | H29 | 107.5° | 109.4° |
| C4 | C3 | H24 | 125.0° | 118.0° |
| C3 | C4 | H26 | 126.0° | 118.0° |
| C7 | C8 | N | 111.0° | 109.5° |
| C7 | C8 | C9 | 113.8° | 109.5° |
| C7 | C8 | H14 | 108.2° | 109.5° |
| C8 | C7 | H21 | 108.4° | 109.5° |
| C8 | C7 | H22 | 108.5° | 109.5° |
| O4 | C12 | N | 108.3° | 109.5° |
| O4 | C12 | O3 | 112.4° | 109.5° |
| C12 | O4 | H3 | 109.5° | 114.0° |
| O4 | C12 | H4 | 109.5° | 109.4° |
| N | C8 | C9 | 105.6° | 109.4° |
| C8 | N | C12 | 120.0° | 111.0° |
| C8 | N | H1 | 106.8° | 111.0° |
| N | C8 | H14 | 109.8° | 109.5° |
| C8 | C9 | C10 | 111.3° | 109.5° |
| C9 | C8 | H14 | 108.3° | 109.4° |
| C8 | C9 | H15 | 109.0° | 109.4° |
| C8 | C9 | H16 | 109.0° | 109.5° |
| N | C12 | O3 | 107.1° | 109.5° |
| C12 | N | H1 | 106.8° | 111.0° |
| N | C12 | H4 | 109.6° | 109.5° |
| C12 | O3 | C13 | 111.3° | 114.0° |
| O3 | C12 | H4 | 109.8° | 109.5° |
| C9 | C10 | C11 | 112.1° | 109.4° |
| C10 | C9 | H15 | 109.0° | 109.5° |
| C10 | C9 | H16 | 109.0° | 109.5° |
| C9 | C10 | H17 | 108.8° | 109.5° |
| C9 | C10 | H18 | 108.8° | 109.5° |
| O3 | C13 | C16 | 116.1° | 109.5° |
| O3 | C13 | C14 | 107.4° | 109.5° |
| O3 | C13 | C15 | 106.6° | 109.5° |
| C16 | C13 | C14 | 110.8° | 109.4° |
| C16 | C13 | C15 | 104.4° | 109.5° |
| C13 | C16 | H5 | 109.5° | 109.4° |
| C13 | C16 | H6 | 109.4° | 109.4° |
| C13 | C16 | H7 | 109.5° | 109.4° |
| C10 | C11 | O2 | 110.7° | 109.5° |
| C10 | C11 | O1 | 107.4° | 109.5° |
| C11 | C10 | H17 | 108.8° | 109.5° |
| C11 | C10 | H18 | 108.8° | 109.5° |
| C10 | C11 | H2 | 111.3° | 109.5° |
| C14 | C13 | C15 | 111.6° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| C13 | C14 | H13 | 109.5° | 109.4° |
| C13 | C15 | H8 | 109.5° | 109.4° |
| C13 | C15 | H9 | 109.5° | 109.5° |
| C13 | C15 | H10 | 109.5° | 109.5° |
| O2 | C11 | O1 | 101.2° | 109.4° |
| C11 | O2 | H19 | 109.5° | 114.0° |
| O2 | C11 | H2 | 113.0° | 109.5° |
| C11 | O1 | H20 | 109.5° | 114.0° |
| O1 | C11 | H2 | 112.8° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H5 | C16 | H7 | 109.5° | 109.5° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H10 | 109.4° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H21 | C7 | H22 | 109.5° | 109.4° |
| H28 | C5 | H29 | 109.5° | 109.4° |
| H30 | C6 | H31 | 109.5° | 109.6° |
| H32 | C1 | H33 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H32 | 120.9° | 119.7° |
| C2 | C1 | C6 | H33 | 121.0° | 119.7° |
| C1 | C2 | SE | C3 | 120.3° | 120.7° |
| C1 | C2 | SE | H23 | 118.5° | 119.5° |
| C1 | C2 | C3 | H23 | 120.4° | 120.1° |
| C2 | C1 | C6 | C5 | 16.5° | 67.4° |
| C1 | C2 | SE | C7 | 156.5° | 179.3° |
| C1 | C2 | C3 | C4 | 68.5° | 17.1° |
| C1 | C2 | C3 | H24 | 111.5° | 162.9° |
| C2 | C1 | C6 | H30 | 104.9° | 172.9° |
| C2 | C1 | C6 | H31 | 137.9° | 52.4° |
| C2 | C1 | H32 | H33 | 117.0° | 120.6° |
| C6 | C1 | C2 | SE | 164.4° | 169.6° |
| C6 | C1 | C2 | C3 | 41.2° | 49.4° |
| C1 | C6 | C5 | H30 | 121.4° | 119.7° |
| C1 | C6 | C5 | H31 | 121.4° | 119.9° |
| C1 | C6 | C5 | C4 | 15.5° | 49.4° |
| C6 | C1 | C2 | H23 | 79.2° | 70.7° |
| C1 | C6 | C5 | H28 | 136.6° | 70.8° |
| C1 | C6 | C5 | H29 | 105.6° | 169.6° |
| C1 | C6 | H30 | H31 | 115.6° | 120.6° |
| C6 | C1 | H32 | H33 | 117.1° | 120.5° |
| SE | C2 | C3 | H23 | 119.4° | 119.7° |
| SE | C2 | C3 | C4 | 171.3° | 137.3° |
| C2 | SE | C7 | C8 | 97.5° | 180.0° |
| C2 | SE | C7 | H21 | 142.0° | 60.0° |
| C2 | SE | C7 | H22 | 23.2° | 60.0° |
| SE | C2 | C3 | H24 | 8.7° | 42.7° |
| SE | C2 | C1 | H32 | 74.7° | 70.7° |
| SE | C2 | C1 | H33 | 43.4° | 50.0° |
| C3 | C2 | SE | C7 | 36.2° | 60.0° |
| C2 | C3 | C4 | C5 | 66.7° | 0.4° |
| C2 | C3 | C4 | H24 | 180.0° | 180.0° |
| C2 | C3 | C4 | H26 | 113.3° | 179.5° |
| C3 | C2 | C1 | H32 | 162.1° | 169.1° |
| C3 | C2 | C1 | H33 | 79.8° | 70.2° |
| C6 | C5 | C4 | H28 | 121.1° | 120.2° |
| C6 | C5 | C4 | H29 | 121.1° | 120.1° |
| C6 | C5 | C4 | C3 | 39.0° | 17.1° |
| C6 | C5 | C4 | H26 | 141.1° | 162.9° |
| C6 | C5 | H28 | H29 | 116.5° | 119.5° |
| C5 | C6 | H30 | H31 | 115.6° | 120.4° |
| C5 | C6 | C1 | H32 | 137.4° | 172.9° |
| C5 | C6 | C1 | H33 | 104.5° | 52.3° |
| SE | C7 | C8 | H21 | 120.6° | 120.0° |
| SE | C7 | C8 | H22 | 120.6° | 120.0° |
| SE | C7 | C8 | N | 34.4° | 65.0° |
| SE | C7 | C8 | C9 | 84.6° | 175.0° |
| SE | C7 | C8 | H14 | 154.9° | 55.0° |
| SE | C7 | H21 | H22 | 118.2° | 120.0° |
| C7 | SE | C2 | H23 | 85.0° | 59.8° |
| C5 | C4 | C3 | H26 | 180.0° | 180.0° |
| C5 | C4 | C3 | H24 | 113.3° | 179.5° |
| C4 | C5 | H28 | H29 | 116.5° | 119.8° |
| C4 | C5 | C6 | H30 | 105.9° | 169.1° |
| C4 | C5 | C6 | H31 | 136.8° | 70.5° |
| C4 | C3 | C2 | H23 | 51.9° | 102.9° |
| C3 | C4 | C5 | H28 | 160.1° | 103.1° |
| C3 | C4 | C5 | H29 | 82.1° | 137.2° |
| C7 | C8 | N | C9 | 123.8° | 120.0° |
| C7 | C8 | N | H14 | 119.6° | 120.1° |
| C7 | C8 | C9 | H14 | 120.4° | 120.1° |
| C7 | C8 | N | C12 | 63.7° | 55.3° |
| C7 | C8 | C9 | C10 | 157.9° | 176.3° |
| C7 | C8 | N | H1 | 174.9° | 68.7° |
| C7 | C8 | C9 | H15 | 81.8° | 56.3° |
| C7 | C8 | C9 | H16 | 37.7° | 63.6° |
| C8 | C7 | H21 | H22 | 118.1° | 120.0° |
| O4 | C12 | N | C8 | 20.2° | 78.1° |
| O4 | C12 | N | O3 | 121.5° | 120.0° |
| O4 | C12 | N | H4 | 119.5° | 120.0° |
| O4 | C12 | O3 | H4 | 122.2° | 119.9° |
| O4 | C12 | O3 | C13 | 155.0° | 82.0° |
| O4 | C12 | N | H1 | 141.6° | 45.8° |
| N | C8 | C9 | H14 | 117.6° | 119.9° |
| C8 | N | C12 | H1 | 121.5° | 123.9° |
| C8 | N | C12 | O3 | 101.3° | 161.9° |
| N | C8 | C9 | C10 | 35.9° | 63.7° |
| C8 | N | C12 | H4 | 139.6° | 41.9° |
| N | C8 | C9 | H15 | 156.2° | 176.3° |
| N | C8 | C9 | H16 | 84.4° | 56.4° |
| N | C8 | C7 | H21 | 86.2° | 55.0° |
| N | C8 | C7 | H22 | 155.0° | 175.0° |
| C9 | C8 | N | C12 | 172.5° | 64.7° |
| C8 | C9 | C10 | H15 | 120.3° | 119.9° |
| C8 | C9 | C10 | H16 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 114.7° | 176.4° |
| C9 | C8 | N | H1 | 51.1° | 171.3° |
| C8 | C9 | H15 | H16 | 119.1° | 120.0° |
| C8 | C9 | C10 | H17 | 5.8° | 56.4° |
| C8 | C9 | C10 | H18 | 124.9° | 63.7° |
| C9 | C8 | C7 | H21 | 154.8° | 65.0° |
| C9 | C8 | C7 | H22 | 36.0° | 55.0° |
| N | C12 | O3 | H4 | 118.9° | 120.0° |
| N | C12 | O3 | C13 | 86.2° | 157.9° |
| N | C12 | O4 | H3 | 180.0° | 65.3° |
| C12 | N | C8 | H14 | 56.0° | 175.3° |
| C12 | O3 | C13 | C16 | 51.7° | 177.7° |
| C12 | O3 | C13 | C14 | 72.8° | 62.3° |
| C12 | O3 | C13 | C15 | 167.5° | 57.7° |
| O3 | C12 | N | H1 | 20.1° | 74.2° |
| O3 | C12 | O4 | H3 | 61.8° | 54.7° |
| C9 | C10 | C11 | H17 | 120.4° | 120.0° |
| C9 | C10 | C11 | H18 | 120.4° | 120.0° |
| C9 | C10 | C11 | O2 | 131.6° | 65.0° |
| C9 | C10 | C11 | O1 | 118.8° | 175.0° |
| C10 | C9 | C8 | H14 | 81.7° | 56.2° |
| C10 | C9 | H15 | H16 | 119.2° | 120.1° |
| C9 | C10 | H17 | H18 | 118.8° | 120.0° |
| C9 | C10 | C11 | H2 | 5.0° | 55.0° |
| O3 | C13 | C16 | C14 | 122.8° | 120.0° |
| O3 | C13 | C16 | C15 | 117.0° | 120.0° |
| O3 | C13 | C14 | C15 | 116.4° | 120.0° |
| C13 | O3 | C12 | H4 | 32.8° | 37.9° |
| O3 | C13 | C16 | H5 | 180.0° | 60.0° |
| O3 | C13 | C16 | H6 | 60.0° | 180.0° |
| O3 | C13 | C16 | H7 | 60.0° | 60.0° |
| O3 | C13 | C15 | H8 | 180.0° | 68.5° |
| O3 | C13 | C15 | H9 | 60.0° | 171.5° |
| O3 | C13 | C15 | H10 | 60.0° | 51.4° |
| O3 | C13 | C14 | H11 | 180.0° | 61.0° |
| O3 | C13 | C14 | H12 | 60.0° | 178.9° |
| O3 | C13 | C14 | H13 | 60.0° | 59.0° |
| C16 | C13 | C14 | C15 | 115.9° | 120.0° |
| C13 | C16 | H5 | H6 | 120.0° | 120.0° |
| C13 | C16 | H5 | H7 | 120.0° | 119.9° |
| C13 | C16 | H6 | H7 | 120.0° | 120.0° |
| C16 | C13 | C15 | H8 | 56.7° | 171.5° |
| C16 | C13 | C15 | H9 | 63.4° | 51.5° |
| C16 | C13 | C15 | H10 | 176.6° | 68.5° |
| C16 | C13 | C14 | H11 | 52.3° | 58.9° |
| C16 | C13 | C14 | H12 | 172.3° | 61.1° |
| C16 | C13 | C14 | H13 | 67.7° | 178.9° |
| C10 | C11 | O2 | O1 | 113.6° | 120.0° |
| C10 | C11 | O2 | H2 | 125.6° | 120.1° |
| C10 | C11 | O1 | H2 | 123.0° | 120.0° |
| C11 | C10 | C9 | H15 | 125.1° | 63.7° |
| C11 | C10 | C9 | H16 | 5.6° | 56.4° |
| C11 | C10 | H17 | H18 | 118.8° | 120.0° |
| C10 | C11 | O2 | H19 | 180.0° | 60.0° |
| C10 | C11 | O1 | H20 | 180.0° | 180.0° |
| C14 | C13 | C16 | H5 | 57.2° | 179.9° |
| C14 | C13 | C16 | H6 | 62.8° | 60.0° |
| C14 | C13 | C16 | H7 | 177.2° | 60.0° |
| C14 | C13 | C15 | H8 | 63.0° | 51.6° |
| C14 | C13 | C15 | H9 | 176.9° | 68.5° |
| C14 | C13 | C15 | H10 | 56.9° | 171.5° |
| C13 | C14 | H11 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H13 | 120.0° | 120.0° |
| C13 | C14 | H12 | H13 | 120.0° | 119.9° |
| C15 | C13 | C16 | H5 | 63.0° | 60.0° |
| C15 | C13 | C16 | H6 | 176.9° | 60.0° |
| C15 | C13 | C16 | H7 | 57.0° | 180.0° |
| C13 | C15 | H8 | H9 | 120.0° | 120.0° |
| C13 | C15 | H8 | H10 | 120.0° | 119.9° |
| C13 | C15 | H9 | H10 | 120.0° | 120.0° |
| C15 | C13 | C14 | H11 | 63.6° | 178.9° |
| C15 | C13 | C14 | H12 | 56.5° | 58.9° |
| C15 | C13 | C14 | H13 | 176.4° | 61.1° |
| O2 | C11 | O1 | H2 | 121.0° | 120.0° |
| O2 | C11 | C10 | H17 | 11.2° | 55.0° |
| O2 | C11 | C10 | H18 | 108.0° | 175.0° |
| O2 | C11 | O1 | H20 | 64.0° | 60.0° |
| O1 | C11 | C10 | H17 | 120.8° | 65.0° |
| O1 | C11 | C10 | H18 | 1.6° | 55.0° |
| O1 | C11 | O2 | H19 | 66.4° | 60.0° |
| H1 | N | C12 | H4 | 98.9° | 165.8° |
| H1 | N | C8 | H14 | 65.5° | 51.4° |
| H3 | O4 | C12 | H4 | 60.5° | 174.7° |
| H5 | C16 | H6 | H7 | 120.0° | 120.1° |
| H8 | C15 | H9 | H10 | 120.0° | 120.0° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
| H14 | C8 | C9 | H15 | 38.6° | 63.7° |
| H14 | C8 | C9 | H16 | 158.1° | 176.3° |
| H14 | C8 | C7 | H21 | 34.3° | 175.0° |
| H14 | C8 | C7 | H22 | 84.4° | 65.0° |
| H15 | C9 | C10 | H17 | 114.5° | 176.3° |
| H15 | C9 | C10 | H18 | 4.7° | 56.3° |
| H16 | C9 | C10 | H17 | 126.0° | 63.6° |
| H16 | C9 | C10 | H18 | 114.8° | 176.3° |
| H17 | C10 | C11 | H2 | 115.3° | 175.0° |
| H18 | C10 | C11 | H2 | 125.4° | 65.0° |
| H19 | O2 | C11 | H2 | 54.4° | 180.0° |
| H20 | O1 | C11 | H2 | 57.0° | 60.0° |
| H23 | C2 | C3 | H24 | 128.1° | 77.1° |
| H23 | C2 | C1 | H32 | 41.7° | 49.0° |
| H23 | C2 | C1 | H33 | 159.8° | 169.6° |
| H24 | C3 | C4 | H26 | 66.7° | 0.5° |
| H26 | C4 | C5 | H28 | 19.9° | 77.0° |
| H26 | C4 | C5 | H29 | 97.8° | 42.8° |
| H28 | C5 | C6 | H30 | 15.2° | 48.9° |
| H28 | C5 | C6 | H31 | 102.1° | 169.3° |
| H29 | C5 | C6 | H30 | 133.0° | 70.7° |
| H29 | C5 | C6 | H31 | 15.8° | 49.7° |
| H30 | C6 | C1 | H32 | 16.0° | 53.1° |
| H30 | C6 | C1 | H33 | 134.1° | 67.5° |
| H31 | C6 | C1 | H32 | 101.2° | 67.4° |
| H31 | C6 | C1 | H33 | 16.9° | 172.0° |
