MWO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C10 | doub | 1.21Å | 1.27Å | |
| C10 | O2 | sing | 1.34Å | 1.27Å | |
| C10 | C9 | sing | 1.51Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | N3 | sing | 1.47Å | 1.46Å | |
| C9 | N3 | sing | 1.47Å | 1.46Å | |
| C5 | N2 | sing | 1.47Å | 1.32Å | |
| N3 | C7 | sing | 1.47Å | 1.45Å | |
| O1 | N1 | sing | 1.41Å | 1.38Å | |
| O1 | C2 | sing | 1.44Å | 1.36Å | |
| N1 | C1 | doub | 1.28Å | 1.29Å | |
| N2 | C4 | sing | 1.47Å | 1.31Å | |
| N2 | C8 | sing | 1.47Å | 1.33Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.52Å | 1.59Å | |
| C1 | C13 | sing | 1.51Å | 1.48Å | |
| C14 | C13 | sing | 1.53Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C15 | N4 | sing | 1.47Å | 1.45Å | |
| N4 | C11 | sing | 1.47Å | 1.45Å | |
| N4 | H1 | sing | 1.01Å | 1.00Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H26 | sing | 1.09Å | 1.10Å | |
| C9 | H27 | sing | 1.09Å | 1.10Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å | |
| O2 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C10 | O2 | 120.0° | 120.0° |
| O3 | C10 | C9 | 119.1° | 120.0° |
| O2 | C10 | C9 | 121.0° | 120.0° |
| C10 | O2 | H29 | 109.5° | 117.0° |
| C10 | C9 | N3 | 112.6° | 109.5° |
| C10 | C9 | H27 | 108.7° | 109.5° |
| C10 | C9 | H28 | 108.7° | 109.4° |
| C5 | C6 | N3 | 110.4° | 109.4° |
| C6 | C5 | N2 | 112.8° | 109.4° |
| C5 | C6 | H16 | 109.3° | 109.5° |
| C5 | C6 | H17 | 109.2° | 109.5° |
| C6 | C5 | H18 | 108.6° | 109.5° |
| C6 | C5 | H19 | 108.6° | 109.5° |
| C6 | N3 | C9 | 111.4° | 111.0° |
| C6 | N3 | C7 | 108.3° | 110.9° |
| N3 | C6 | H16 | 109.2° | 109.5° |
| N3 | C6 | H17 | 109.2° | 109.5° |
| C9 | N3 | C7 | 108.6° | 111.0° |
| N3 | C9 | H27 | 108.7° | 109.4° |
| N3 | C9 | H28 | 108.7° | 109.5° |
| C5 | N2 | C4 | 109.9° | 111.0° |
| C5 | N2 | C8 | 110.6° | 110.9° |
| N2 | C5 | H18 | 108.6° | 109.5° |
| N2 | C5 | H19 | 108.6° | 109.5° |
| N3 | C7 | C8 | 110.4° | 109.4° |
| N3 | C7 | H14 | 109.2° | 109.5° |
| N3 | C7 | H15 | 109.2° | 109.5° |
| N1 | O1 | C2 | 109.6° | 107.5° |
| O1 | N1 | C1 | 110.6° | 113.2° |
| O1 | C2 | C4 | 108.8° | 111.0° |
| O1 | C2 | C3 | 108.2° | 101.6° |
| O1 | C2 | H4 | 111.9° | 111.0° |
| N1 | C1 | C3 | 109.9° | 108.4° |
| N1 | C1 | C13 | 123.6° | 125.7° |
| C4 | N2 | C8 | 106.1° | 111.0° |
| N2 | C4 | C2 | 114.0° | 109.5° |
| N2 | C4 | H8 | 108.3° | 109.5° |
| N2 | C4 | H9 | 108.4° | 109.5° |
| N2 | C8 | C7 | 112.8° | 109.4° |
| N2 | C8 | H20 | 108.6° | 109.5° |
| N2 | C8 | H21 | 108.7° | 109.5° |
| C4 | C2 | C3 | 109.5° | 111.0° |
| C4 | C2 | H4 | 109.1° | 110.8° |
| C2 | C4 | H8 | 108.4° | 109.4° |
| C2 | C4 | H9 | 108.3° | 109.4° |
| C2 | C3 | C1 | 96.9° | 102.5° |
| C3 | C2 | H4 | 109.3° | 111.1° |
| C2 | C3 | H6 | 112.5° | 110.8° |
| C2 | C3 | H7 | 112.5° | 110.8° |
| C8 | C7 | H14 | 109.2° | 109.5° |
| C8 | C7 | H15 | 109.2° | 109.4° |
| C7 | C8 | H20 | 108.7° | 109.5° |
| C7 | C8 | H21 | 108.6° | 109.5° |
| C3 | C1 | C13 | 123.9° | 125.8° |
| C1 | C3 | H6 | 112.5° | 110.8° |
| C1 | C3 | H7 | 112.5° | 110.8° |
| C1 | C13 | C14 | 106.2° | 109.5° |
| C1 | C13 | C12 | 106.2° | 109.5° |
| C1 | C13 | H22 | 113.4° | 109.5° |
| C13 | C14 | C15 | 110.2° | 109.3° |
| C14 | C13 | C12 | 103.1° | 109.2° |
| C13 | C14 | H12 | 109.3° | 109.5° |
| C13 | C14 | H13 | 109.3° | 109.5° |
| C14 | C13 | H22 | 113.6° | 109.6° |
| C14 | C15 | N4 | 111.0° | 109.5° |
| C14 | C15 | H10 | 109.1° | 109.5° |
| C14 | C15 | H11 | 109.1° | 109.5° |
| C15 | C14 | H12 | 109.3° | 109.5° |
| C15 | C14 | H13 | 109.3° | 109.5° |
| C13 | C12 | C11 | 110.6° | 109.3° |
| C12 | C13 | H22 | 113.5° | 109.6° |
| C13 | C12 | H23 | 109.2° | 109.5° |
| C13 | C12 | H24 | 109.2° | 109.5° |
| C12 | C11 | N4 | 111.1° | 109.5° |
| C11 | C12 | H23 | 109.2° | 109.5° |
| C11 | C12 | H24 | 109.2° | 109.5° |
| C12 | C11 | H25 | 109.0° | 109.4° |
| C12 | C11 | H26 | 109.1° | 109.5° |
| C15 | N4 | C11 | 113.3° | 111.2° |
| C15 | N4 | H1 | 108.5° | 111.0° |
| N4 | C15 | H10 | 109.1° | 109.4° |
| N4 | C15 | H11 | 109.1° | 109.4° |
| C11 | N4 | H1 | 108.5° | 111.0° |
| N4 | C11 | H25 | 109.1° | 109.5° |
| N4 | C11 | H26 | 109.0° | 109.5° |
| H6 | C3 | H7 | 109.5° | 110.9° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.6° |
| H14 | C7 | H15 | 109.5° | 109.5° |
| H16 | C6 | H17 | 109.5° | 109.5° |
| H18 | C5 | H19 | 109.5° | 109.5° |
| H20 | C8 | H21 | 109.5° | 109.5° |
| H23 | C12 | H24 | 109.5° | 109.5° |
| H25 | C11 | H26 | 109.4° | 109.5° |
| H27 | C9 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C10 | O2 | C9 | 179.3° | 179.9° |
| O3 | C10 | C9 | N3 | 165.8° | 0.0° |
| O3 | C10 | C9 | H27 | 73.7° | 119.9° |
| O3 | C10 | C9 | H28 | 45.3° | 120.0° |
| O3 | C10 | O2 | H29 | 0.0° | 0.1° |
| O2 | C10 | C9 | N3 | 13.5° | 180.0° |
| O2 | C10 | C9 | H27 | 107.0° | 60.0° |
| O2 | C10 | C9 | H28 | 134.0° | 60.0° |
| C10 | C9 | N3 | C6 | 73.4° | 66.2° |
| C10 | C9 | N3 | H27 | 120.5° | 120.0° |
| C10 | C9 | N3 | H28 | 120.5° | 120.0° |
| C10 | C9 | N3 | C7 | 167.4° | 170.0° |
| C10 | C9 | H27 | H28 | 118.6° | 120.0° |
| C9 | C10 | O2 | H29 | 179.3° | 180.0° |
| C5 | C6 | N3 | H16 | 120.2° | 120.0° |
| C5 | C6 | N3 | H17 | 120.1° | 120.0° |
| C5 | C6 | N3 | C9 | 170.7° | 176.8° |
| C6 | C5 | N2 | H18 | 120.5° | 120.0° |
| C6 | C5 | N2 | H19 | 120.5° | 120.0° |
| C5 | C6 | N3 | C7 | 51.4° | 59.3° |
| C6 | C5 | N2 | C4 | 176.8° | 176.8° |
| C6 | C5 | N2 | C8 | 60.0° | 59.3° |
| C5 | C6 | H16 | H17 | 119.6° | 120.0° |
| C6 | C5 | H18 | H19 | 118.4° | 120.1° |
| C6 | N3 | C9 | C7 | 119.2° | 123.8° |
| N3 | C6 | C5 | N2 | 56.6° | 58.4° |
| C6 | N3 | C7 | C8 | 51.9° | 59.3° |
| C6 | N3 | C7 | H14 | 172.0° | 179.3° |
| C6 | N3 | C7 | H15 | 68.3° | 60.6° |
| N3 | C6 | H16 | H17 | 119.6° | 120.1° |
| N3 | C6 | C5 | H18 | 177.1° | 61.6° |
| N3 | C6 | C5 | H19 | 63.9° | 178.3° |
| C6 | N3 | C9 | H27 | 166.1° | 53.8° |
| C6 | N3 | C9 | H28 | 47.0° | 173.8° |
| C9 | N3 | C7 | C8 | 172.9° | 176.8° |
| C9 | N3 | C7 | H14 | 66.9° | 56.8° |
| C9 | N3 | C7 | H15 | 52.8° | 63.2° |
| C9 | N3 | C6 | H16 | 69.2° | 63.2° |
| C9 | N3 | C6 | H17 | 50.6° | 56.8° |
| N3 | C9 | H27 | H28 | 118.6° | 120.0° |
| C5 | N2 | C4 | C8 | 119.5° | 123.8° |
| C5 | N2 | C4 | C2 | 78.7° | 66.2° |
| C5 | N2 | C8 | C7 | 60.5° | 59.3° |
| C5 | N2 | C4 | H8 | 41.9° | 173.8° |
| C5 | N2 | C4 | H9 | 160.6° | 53.8° |
| N2 | C5 | C6 | H16 | 176.7° | 61.6° |
| N2 | C5 | C6 | H17 | 63.5° | 178.4° |
| N2 | C5 | H18 | H19 | 118.5° | 120.0° |
| C5 | N2 | C8 | H20 | 179.0° | 179.3° |
| C5 | N2 | C8 | H21 | 60.0° | 60.7° |
| N3 | C7 | C8 | N2 | 57.6° | 58.4° |
| N3 | C7 | C8 | H14 | 120.2° | 120.0° |
| N3 | C7 | C8 | H15 | 120.1° | 120.0° |
| N3 | C7 | H14 | H15 | 119.5° | 120.1° |
| C7 | N3 | C6 | H16 | 171.5° | 60.7° |
| C7 | N3 | C6 | H17 | 68.8° | 179.3° |
| N3 | C7 | C8 | H20 | 178.0° | 178.4° |
| N3 | C7 | C8 | H21 | 62.9° | 61.5° |
| C7 | N3 | C9 | H27 | 46.9° | 70.0° |
| C7 | N3 | C9 | H28 | 72.1° | 50.0° |
| N1 | O1 | C2 | C4 | 141.3° | 143.2° |
| N1 | O1 | C2 | C3 | 22.4° | 25.1° |
| O1 | N1 | C1 | C3 | 12.1° | 0.3° |
| O1 | N1 | C1 | C13 | 150.2° | 179.7° |
| N1 | O1 | C2 | H4 | 98.0° | 93.0° |
| C2 | O1 | N1 | C1 | 22.3° | 17.4° |
| O1 | C2 | C4 | N2 | 109.6° | 72.8° |
| O1 | C2 | C4 | C3 | 118.1° | 112.2° |
| O1 | C2 | C4 | H4 | 122.3° | 123.9° |
| O1 | C2 | C3 | H4 | 122.1° | 118.1° |
| O1 | C2 | C3 | C1 | 13.8° | 24.0° |
| O1 | C2 | C3 | H6 | 104.1° | 142.2° |
| O1 | C2 | C3 | H7 | 131.7° | 94.3° |
| O1 | C2 | C4 | H8 | 11.0° | 167.1° |
| O1 | C2 | C4 | H9 | 129.7° | 47.2° |
| N1 | C1 | C3 | C2 | 1.0° | 15.3° |
| N1 | C1 | C3 | C13 | 162.3° | 179.9° |
| N1 | C1 | C13 | C14 | 35.6° | 5.1° |
| N1 | C1 | C13 | C12 | 144.9° | 114.7° |
| N1 | C1 | C3 | H6 | 116.9° | 133.5° |
| N1 | C1 | C3 | H7 | 118.9° | 103.0° |
| N1 | C1 | C13 | H22 | 89.8° | 125.2° |
| N2 | C4 | C2 | H8 | 120.7° | 120.1° |
| N2 | C4 | C2 | H9 | 120.7° | 120.0° |
| N2 | C4 | C2 | C3 | 132.3° | 175.0° |
| C4 | N2 | C8 | C7 | 179.6° | 176.8° |
| N2 | C4 | C2 | H4 | 12.7° | 51.1° |
| N2 | C4 | H8 | H9 | 118.0° | 120.1° |
| C4 | N2 | C5 | H18 | 62.7° | 63.2° |
| C4 | N2 | C5 | H19 | 56.3° | 56.8° |
| C4 | N2 | C8 | H20 | 59.9° | 56.8° |
| C4 | N2 | C8 | H21 | 59.1° | 63.2° |
| C8 | N2 | C4 | C2 | 161.7° | 170.0° |
| N2 | C8 | C7 | H20 | 120.5° | 120.0° |
| N2 | C8 | C7 | H21 | 120.5° | 119.9° |
| C8 | N2 | C4 | H8 | 77.6° | 50.0° |
| C8 | N2 | C4 | H9 | 41.1° | 70.0° |
| N2 | C8 | C7 | H14 | 177.7° | 178.4° |
| N2 | C8 | C7 | H15 | 62.6° | 61.6° |
| C8 | N2 | C5 | H18 | 179.5° | 60.7° |
| C8 | N2 | C5 | H19 | 60.5° | 179.3° |
| N2 | C8 | H20 | H21 | 118.5° | 120.1° |
| C4 | C2 | C3 | H4 | 119.5° | 123.8° |
| C4 | C2 | C3 | C1 | 132.3° | 142.1° |
| C4 | C2 | C3 | H6 | 14.4° | 99.8° |
| C4 | C2 | C3 | H7 | 109.9° | 23.8° |
| C2 | C4 | H8 | H9 | 117.9° | 119.9° |
| C2 | C3 | C1 | H6 | 117.9° | 118.2° |
| C2 | C3 | C1 | H7 | 117.9° | 118.3° |
| C2 | C3 | C1 | C13 | 163.3° | 164.6° |
| C2 | C3 | H6 | H7 | 125.9° | 123.5° |
| C3 | C2 | C4 | H8 | 107.0° | 54.9° |
| C3 | C2 | C4 | H9 | 11.6° | 65.0° |
| C8 | C7 | H14 | H15 | 119.6° | 120.0° |
| C7 | C8 | H20 | H21 | 118.5° | 120.1° |
| C3 | C1 | C13 | C14 | 164.4° | 175.0° |
| C3 | C1 | C13 | C12 | 55.1° | 65.3° |
| C1 | C3 | C2 | H4 | 108.3° | 94.2° |
| C1 | C3 | H6 | H7 | 125.9° | 123.5° |
| C3 | C1 | C13 | H22 | 70.2° | 54.9° |
| C1 | C13 | C14 | C12 | 111.4° | 119.9° |
| C1 | C13 | C14 | H22 | 125.3° | 120.1° |
| C1 | C13 | C14 | C15 | 178.5° | 177.6° |
| C1 | C13 | C12 | H22 | 125.2° | 120.1° |
| C1 | C13 | C12 | C11 | 177.8° | 177.6° |
| C13 | C1 | C3 | H6 | 45.5° | 46.4° |
| C13 | C1 | C3 | H7 | 78.8° | 77.1° |
| C1 | C13 | C14 | H12 | 58.4° | 62.5° |
| C1 | C13 | C14 | H13 | 61.4° | 57.7° |
| C1 | C13 | C12 | H23 | 62.1° | 62.5° |
| C1 | C13 | C12 | H24 | 57.6° | 57.6° |
| C13 | C14 | C15 | H12 | 120.1° | 119.9° |
| C13 | C14 | C15 | H13 | 120.1° | 119.9° |
| C14 | C13 | C12 | H22 | 123.3° | 120.0° |
| C14 | C13 | C12 | C11 | 66.3° | 57.7° |
| C13 | C14 | C15 | N4 | 59.8° | 59.2° |
| C13 | C14 | C15 | H10 | 179.9° | 60.8° |
| C13 | C14 | C15 | H11 | 60.4° | 179.2° |
| C13 | C14 | H12 | H13 | 119.7° | 120.2° |
| C14 | C13 | C12 | H23 | 173.5° | 177.6° |
| C14 | C13 | C12 | H24 | 53.8° | 62.3° |
| C15 | C14 | C13 | C12 | 67.0° | 57.7° |
| C14 | C15 | N4 | H10 | 120.2° | 120.0° |
| C14 | C15 | N4 | H11 | 120.3° | 120.0° |
| C14 | C15 | N4 | C11 | 48.6° | 61.8° |
| C14 | C15 | N4 | H1 | 71.9° | 62.4° |
| C14 | C15 | H10 | H11 | 119.3° | 120.0° |
| C15 | C14 | H12 | H13 | 119.7° | 120.1° |
| C15 | C14 | C13 | H22 | 56.2° | 62.3° |
| C13 | C12 | C11 | H23 | 120.1° | 119.9° |
| C13 | C12 | C11 | H24 | 120.2° | 120.0° |
| C13 | C12 | C11 | N4 | 58.3° | 59.2° |
| C12 | C13 | C14 | H12 | 53.1° | 177.6° |
| C12 | C13 | C14 | H13 | 172.9° | 62.2° |
| C13 | C12 | H23 | H24 | 119.5° | 120.1° |
| C13 | C12 | C11 | H25 | 62.0° | 179.2° |
| C13 | C12 | C11 | H26 | 178.6° | 60.8° |
| C12 | C11 | N4 | C15 | 47.8° | 61.7° |
| C12 | C11 | N4 | H25 | 120.3° | 120.0° |
| C12 | C11 | N4 | H26 | 120.3° | 120.0° |
| C12 | C11 | N4 | H1 | 72.7° | 62.4° |
| C11 | C12 | C13 | H22 | 57.0° | 62.3° |
| C11 | C12 | H23 | H24 | 119.5° | 120.1° |
| C12 | C11 | H25 | H26 | 119.2° | 120.0° |
| C15 | N4 | C11 | H1 | 120.6° | 124.1° |
| N4 | C15 | H10 | H11 | 119.3° | 119.9° |
| N4 | C15 | C14 | H12 | 60.3° | 179.1° |
| N4 | C15 | C14 | H13 | 179.9° | 60.7° |
| C15 | N4 | C11 | H25 | 72.4° | 178.3° |
| C15 | N4 | C11 | H26 | 168.1° | 58.3° |
| C11 | N4 | C15 | H10 | 168.8° | 58.2° |
| C11 | N4 | C15 | H11 | 71.6° | 178.2° |
| N4 | C11 | C12 | H23 | 178.4° | 179.1° |
| N4 | C11 | C12 | H24 | 61.8° | 60.8° |
| N4 | C11 | H25 | H26 | 119.2° | 120.0° |
| H1 | N4 | C15 | H10 | 48.3° | 177.6° |
| H1 | N4 | C15 | H11 | 167.8° | 57.7° |
| H1 | N4 | C11 | H25 | 167.0° | 57.6° |
| H1 | N4 | C11 | H26 | 47.5° | 177.6° |
| H4 | C2 | C3 | H6 | 133.8° | 24.0° |
| H4 | C2 | C3 | H7 | 9.6° | 147.6° |
| H4 | C2 | C4 | H8 | 133.4° | 69.0° |
| H4 | C2 | C4 | H9 | 108.0° | 171.1° |
| H10 | C15 | C14 | H12 | 59.9° | 59.1° |
| H10 | C15 | C14 | H13 | 59.9° | 179.3° |
| H11 | C15 | C14 | H12 | 179.5° | 60.9° |
| H11 | C15 | C14 | H13 | 59.7° | 59.2° |
| H12 | C14 | C13 | H22 | 176.4° | 57.6° |
| H13 | C14 | C13 | H22 | 63.8° | 177.8° |
| H14 | C7 | C8 | H20 | 61.8° | 61.7° |
| H14 | C7 | C8 | H21 | 57.2° | 58.4° |
| H15 | C7 | C8 | H20 | 57.9° | 58.4° |
| H15 | C7 | C8 | H21 | 176.9° | 178.5° |
| H16 | C6 | C5 | H18 | 62.8° | 178.4° |
| H16 | C6 | C5 | H19 | 56.2° | 58.3° |
| H17 | C6 | C5 | H18 | 56.9° | 58.4° |
| H17 | C6 | C5 | H19 | 176.0° | 61.7° |
| H22 | C13 | C12 | H23 | 63.2° | 57.6° |
| H22 | C13 | C12 | H24 | 177.2° | 177.7° |
| H23 | C12 | C11 | H25 | 58.2° | 60.9° |
| H23 | C12 | C11 | H26 | 61.3° | 59.1° |
| H24 | C12 | C11 | H25 | 177.9° | 59.2° |
| H24 | C12 | C11 | H26 | 58.4° | 179.2° |
