OXW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N21 | C1 | sing | 1.38Å | 1.37Å | |
| N21 | C18 | sing | 1.41Å | 1.41Å | |
| C19 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | N20 | doub | 1.31Å | 1.30Å | Aromatic |
| C1 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | N8 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| N20 | N16 | sing | 1.40Å | 1.40Å | Aromatic |
| N6 | C5 | sing | 1.33Å | 1.33Å | Aromatic |
| N8 | N15 | doub | 1.29Å | 1.29Å | Aromatic |
| C5 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | N16 | sing | 1.36Å | 1.37Å | Aromatic |
| N16 | C22 | sing | 1.47Å | 1.48Å | |
| N15 | N7 | sing | 1.40Å | 1.41Å | Aromatic |
| N7 | C9 | sing | 1.40Å | 1.42Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | C27 | sing | 1.53Å | 1.54Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C9 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.53Å | 1.54Å | |
| C24 | N25 | sing | 1.47Å | 1.49Å | |
| C10 | C30 | sing | 1.43Å | 1.45Å | |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C30 | N31 | trip | 1.14Å | 1.15Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | N25 | sing | 1.47Å | 1.49Å | |
| N25 | C28 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | F29 | sing | 1.35Å | 1.34Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| N21 | H13 | sing | 0.97Å | 1.00Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N2 | C1 | 121.0° | 121.3° |
| N2 | C3 | C4 | 119.3° | 118.8° |
| N2 | C3 | H1 | 120.4° | 120.6° |
| N2 | C1 | N21 | 117.2° | 118.9° |
| N2 | C1 | N6 | 121.7° | 122.2° |
| C3 | C4 | N8 | 134.4° | 134.1° |
| C3 | C4 | C5 | 118.1° | 118.2° |
| C4 | C3 | H1 | 120.4° | 120.7° |
| C1 | N21 | C18 | 128.3° | 120.0° |
| N21 | C1 | N6 | 121.1° | 118.9° |
| C1 | N21 | H13 | 115.8° | 120.0° |
| N21 | C18 | C19 | 123.2° | 126.1° |
| N21 | C18 | C17 | 130.0° | 126.1° |
| C18 | N21 | H13 | 115.8° | 120.0° |
| C18 | C19 | N20 | 109.8° | 108.3° |
| C19 | C18 | C17 | 106.8° | 107.9° |
| C18 | C19 | H5 | 125.1° | 125.8° |
| C19 | N20 | N16 | 107.7° | 108.4° |
| N20 | C19 | H5 | 125.1° | 125.8° |
| C1 | N6 | C5 | 121.3° | 120.4° |
| C18 | C17 | N16 | 107.9° | 107.5° |
| C18 | C17 | H12 | 126.1° | 126.2° |
| N8 | C4 | C5 | 107.5° | 107.7° |
| C4 | N8 | N15 | 110.0° | 110.1° |
| C4 | C5 | N6 | 118.5° | 119.2° |
| C4 | C5 | N7 | 106.8° | 106.0° |
| N20 | N16 | C17 | 107.7° | 107.9° |
| N20 | N16 | C22 | 125.7° | 126.1° |
| N6 | C5 | N7 | 134.7° | 134.8° |
| N8 | N15 | N7 | 110.5° | 109.5° |
| C5 | N7 | N15 | 105.3° | 106.7° |
| C5 | N7 | C9 | 127.0° | 126.6° |
| C17 | N16 | C22 | 126.4° | 126.0° |
| N16 | C17 | H12 | 126.1° | 126.3° |
| N16 | C22 | C23 | 116.5° | 109.5° |
| N16 | C22 | C27 | 115.3° | 109.5° |
| N16 | C22 | H6 | 104.7° | 109.5° |
| N15 | N7 | C9 | 127.7° | 126.6° |
| N7 | C9 | C14 | 118.3° | 120.1° |
| N7 | C9 | C10 | 123.3° | 120.1° |
| C23 | C22 | C27 | 110.5° | 109.2° |
| C22 | C23 | C24 | 107.7° | 109.3° |
| C23 | C22 | H6 | 104.0° | 109.5° |
| C22 | C23 | H14 | 109.9° | 109.5° |
| C22 | C23 | H15 | 109.9° | 109.5° |
| C22 | C27 | C26 | 106.1° | 109.3° |
| C27 | C22 | H6 | 104.1° | 109.5° |
| C22 | C27 | H10 | 110.3° | 109.5° |
| C22 | C27 | H11 | 110.3° | 109.5° |
| C23 | C24 | N25 | 112.8° | 109.5° |
| C23 | C24 | H7 | 108.6° | 109.4° |
| C23 | C24 | H8 | 108.6° | 109.4° |
| C24 | C23 | H14 | 109.9° | 109.5° |
| C24 | C23 | H15 | 109.9° | 109.5° |
| C14 | C9 | C10 | 118.4° | 119.8° |
| C9 | C14 | C13 | 122.1° | 120.1° |
| C9 | C14 | H4 | 119.0° | 120.0° |
| C9 | C10 | C30 | 123.8° | 120.2° |
| C9 | C10 | C11 | 118.7° | 119.6° |
| C14 | C13 | C12 | 119.2° | 120.4° |
| C14 | C13 | H3 | 120.4° | 119.8° |
| C13 | C14 | H4 | 119.0° | 120.0° |
| C27 | C26 | N25 | 112.7° | 109.5° |
| C26 | C27 | H10 | 110.3° | 109.5° |
| C26 | C27 | H11 | 110.3° | 109.5° |
| C27 | C26 | H16 | 108.6° | 109.5° |
| C27 | C26 | H17 | 108.7° | 109.5° |
| C24 | N25 | C26 | 116.4° | 111.2° |
| C24 | N25 | C28 | 110.3° | 111.0° |
| N25 | C24 | H7 | 108.6° | 109.5° |
| N25 | C24 | H8 | 108.6° | 109.5° |
| C30 | C10 | C11 | 117.5° | 120.2° |
| C10 | C30 | N31 | 179.3° | 180.0° |
| C10 | C11 | C12 | 120.3° | 119.9° |
| C10 | C11 | H2 | 119.9° | 120.1° |
| C13 | C12 | C11 | 121.4° | 120.2° |
| C13 | C12 | F29 | 118.5° | 119.9° |
| C12 | C13 | H3 | 120.4° | 119.8° |
| C26 | N25 | C28 | 108.5° | 111.0° |
| N25 | C26 | H16 | 108.7° | 109.5° |
| N25 | C26 | H17 | 108.7° | 109.4° |
| N25 | C28 | H18 | 109.5° | 109.5° |
| N25 | C28 | H19 | 109.5° | 109.5° |
| N25 | C28 | H20 | 109.5° | 109.5° |
| C11 | C12 | F29 | 120.1° | 119.9° |
| C12 | C11 | H2 | 119.9° | 120.1° |
| H7 | C24 | H8 | 109.5° | 109.4° |
| H10 | C27 | H11 | 109.4° | 109.5° |
| H14 | C23 | H15 | 109.4° | 109.5° |
| H16 | C26 | H17 | 109.4° | 109.4° |
| H18 | C28 | H19 | 109.5° | 109.4° |
| H18 | C28 | H20 | 109.4° | 109.4° |
| H19 | C28 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | N2 | C1 | N21 | 179.9° | 179.7° |
| C3 | N2 | C1 | N6 | 0.6° | 0.0° |
| N2 | C3 | C4 | N8 | 178.7° | 180.0° |
| N2 | C3 | C4 | C5 | 1.5° | 0.0° |
| C1 | N2 | C3 | C4 | 1.6° | 0.0° |
| N2 | C1 | N21 | N6 | 179.5° | 179.8° |
| N2 | C1 | N21 | C18 | 168.2° | 0.3° |
| N2 | C1 | N6 | C5 | 2.9° | 0.0° |
| C1 | N2 | C3 | H1 | 178.4° | 180.0° |
| N2 | C1 | N21 | H13 | 11.8° | 179.7° |
| C3 | C4 | N8 | C5 | 179.8° | 180.0° |
| C3 | C4 | C5 | N6 | 0.6° | 0.0° |
| C3 | C4 | N8 | N15 | 179.7° | 180.0° |
| C3 | C4 | C5 | N7 | 179.4° | 180.0° |
| C1 | N21 | C18 | H13 | 180.0° | 179.9° |
| C1 | N21 | C18 | C19 | 176.5° | 0.0° |
| C1 | N21 | C18 | C17 | 5.4° | 180.0° |
| N21 | C1 | N6 | C5 | 177.6° | 179.7° |
| N21 | C18 | C19 | C17 | 178.5° | 180.0° |
| N21 | C18 | C19 | N20 | 179.2° | 180.0° |
| C18 | N21 | C1 | N6 | 12.3° | 180.0° |
| N21 | C18 | C17 | N16 | 179.8° | 180.0° |
| N21 | C18 | C19 | H5 | 0.8° | 0.3° |
| N21 | C18 | C17 | H12 | 0.1° | 0.0° |
| C18 | C19 | N20 | H5 | 180.0° | 179.7° |
| C18 | C19 | N20 | N16 | 0.7° | 0.0° |
| C19 | C18 | C17 | N16 | 1.8° | 0.0° |
| C19 | C18 | C17 | H12 | 178.3° | 179.9° |
| C19 | C18 | N21 | H13 | 3.5° | 179.9° |
| N20 | C19 | C18 | C17 | 0.6° | 0.0° |
| C19 | N20 | N16 | C17 | 1.8° | 0.0° |
| C19 | N20 | N16 | C22 | 177.2° | 179.9° |
| C1 | N6 | C5 | C4 | 2.8° | 0.0° |
| C1 | N6 | C5 | N7 | 177.2° | 180.0° |
| N6 | C1 | N21 | H13 | 167.7° | 0.1° |
| C18 | C17 | N16 | N20 | 2.2° | 0.0° |
| C18 | C17 | N16 | H12 | 180.0° | 180.0° |
| C18 | C17 | N16 | C22 | 177.5° | 179.9° |
| C17 | C18 | C19 | H5 | 179.4° | 179.7° |
| C17 | C18 | N21 | H13 | 174.6° | 0.1° |
| N8 | C4 | C5 | N6 | 179.2° | 180.0° |
| N8 | C4 | C5 | N7 | 0.8° | 0.0° |
| C4 | N8 | N15 | N7 | 1.0° | 0.1° |
| N8 | C4 | C3 | H1 | 1.4° | 0.1° |
| C4 | C5 | N6 | N7 | 180.0° | 180.0° |
| C5 | C4 | N8 | N15 | 0.2° | 0.0° |
| C4 | C5 | N7 | N15 | 1.3° | 0.0° |
| C4 | C5 | N7 | C9 | 178.9° | 180.0° |
| C5 | C4 | C3 | H1 | 178.4° | 180.0° |
| N20 | N16 | C17 | C22 | 175.3° | 179.9° |
| N20 | N16 | C22 | C23 | 14.3° | 94.9° |
| N20 | N16 | C22 | C27 | 146.3° | 145.4° |
| N16 | N20 | C19 | H5 | 179.3° | 179.7° |
| N20 | N16 | C22 | H6 | 100.0° | 25.3° |
| N20 | N16 | C17 | H12 | 177.8° | 179.9° |
| N6 | C5 | N7 | N15 | 178.7° | 180.0° |
| N6 | C5 | N7 | C9 | 1.1° | 0.1° |
| N8 | N15 | N7 | C5 | 1.5° | 0.1° |
| N8 | N15 | N7 | C9 | 178.8° | 180.0° |
| C5 | N7 | N15 | C9 | 179.8° | 179.9° |
| C5 | N7 | C9 | C14 | 25.4° | 0.1° |
| C5 | N7 | C9 | C10 | 152.0° | 179.7° |
| C17 | N16 | C22 | C23 | 171.2° | 85.0° |
| C17 | N16 | C22 | C27 | 39.3° | 34.7° |
| C17 | N16 | C22 | H6 | 74.5° | 154.8° |
| N16 | C22 | C23 | C27 | 134.1° | 120.0° |
| N16 | C22 | C23 | H6 | 114.6° | 120.2° |
| N16 | C22 | C27 | H6 | 114.1° | 120.1° |
| N16 | C22 | C23 | C24 | 162.9° | 177.6° |
| N16 | C22 | C27 | C26 | 160.8° | 177.6° |
| N16 | C22 | C27 | H10 | 79.7° | 57.6° |
| N16 | C22 | C27 | H11 | 41.4° | 62.5° |
| C22 | N16 | C17 | H12 | 2.5° | 0.0° |
| N16 | C22 | C23 | H14 | 43.2° | 62.4° |
| N16 | C22 | C23 | H15 | 77.3° | 57.7° |
| N15 | N7 | C9 | C14 | 154.3° | 180.0° |
| N15 | N7 | C9 | C10 | 28.3° | 0.2° |
| N7 | C9 | C14 | C10 | 177.6° | 179.8° |
| N7 | C9 | C14 | C13 | 178.4° | 179.8° |
| N7 | C9 | C10 | C30 | 1.5° | 0.3° |
| N7 | C9 | C10 | C11 | 178.8° | 179.8° |
| N7 | C9 | C14 | H4 | 1.6° | 0.2° |
| C23 | C22 | C27 | H6 | 111.2° | 119.9° |
| C22 | C23 | C24 | H14 | 119.7° | 120.0° |
| C22 | C23 | C24 | H15 | 119.8° | 119.9° |
| C23 | C22 | C27 | C26 | 64.4° | 57.6° |
| C22 | C23 | C24 | N25 | 51.7° | 59.2° |
| C22 | C23 | C24 | H7 | 68.8° | 179.2° |
| C22 | C23 | C24 | H8 | 172.2° | 60.9° |
| C23 | C22 | C27 | H10 | 55.0° | 62.3° |
| C23 | C22 | C27 | H11 | 176.1° | 177.6° |
| C22 | C23 | H14 | H15 | 120.8° | 120.1° |
| C27 | C22 | C23 | C24 | 62.9° | 57.6° |
| C22 | C27 | C26 | H10 | 119.5° | 119.9° |
| C22 | C27 | C26 | H11 | 119.5° | 120.0° |
| C22 | C27 | C26 | N25 | 55.7° | 59.2° |
| C22 | C27 | H10 | H11 | 121.6° | 120.1° |
| C27 | C22 | C23 | H14 | 177.3° | 177.6° |
| C27 | C22 | C23 | H15 | 56.8° | 62.3° |
| C22 | C27 | C26 | H16 | 176.2° | 60.9° |
| C22 | C27 | C26 | H17 | 64.8° | 179.2° |
| C23 | C24 | N25 | H7 | 120.5° | 120.0° |
| C23 | C24 | N25 | H8 | 120.5° | 120.0° |
| C23 | C24 | N25 | C26 | 46.6° | 61.8° |
| C23 | C24 | N25 | C28 | 170.7° | 174.2° |
| C24 | C23 | C22 | H6 | 48.3° | 62.3° |
| C23 | C24 | H7 | H8 | 118.4° | 119.9° |
| C24 | C23 | H14 | H15 | 120.8° | 120.1° |
| C9 | C14 | C13 | H4 | 180.0° | 180.0° |
| C14 | C9 | C10 | C30 | 178.9° | 179.9° |
| C14 | C9 | C10 | C11 | 1.4° | 0.0° |
| C9 | C14 | C13 | C12 | 0.2° | 0.0° |
| C9 | C14 | C13 | H3 | 179.8° | 180.0° |
| C10 | C9 | C14 | C13 | 0.8° | 0.0° |
| C9 | C10 | C30 | C11 | 179.7° | 179.9° |
| C9 | C10 | C30 | N31 | 162.6° | 132.8° |
| C9 | C10 | C11 | C12 | 1.4° | 0.0° |
| C9 | C10 | C11 | H2 | 178.5° | 180.0° |
| C10 | C9 | C14 | H4 | 179.2° | 180.0° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | F29 | 178.9° | 180.0° |
| C27 | C26 | N25 | C24 | 48.9° | 61.8° |
| C27 | C26 | N25 | H16 | 120.5° | 120.1° |
| C27 | C26 | N25 | H17 | 120.5° | 120.0° |
| C27 | C26 | N25 | C28 | 173.9° | 174.2° |
| C26 | C27 | C22 | H6 | 46.7° | 62.3° |
| C26 | C27 | H10 | H11 | 121.6° | 120.1° |
| C27 | C26 | H16 | H17 | 118.5° | 120.0° |
| C24 | N25 | C26 | C28 | 125.0° | 124.0° |
| N25 | C24 | H7 | H8 | 118.5° | 120.0° |
| N25 | C24 | C23 | H14 | 171.4° | 179.1° |
| N25 | C24 | C23 | H15 | 68.1° | 60.7° |
| C24 | N25 | C26 | H16 | 169.4° | 58.3° |
| C24 | N25 | C26 | H17 | 71.6° | 178.2° |
| C24 | N25 | C28 | H18 | 180.0° | 60.0° |
| C24 | N25 | C28 | H19 | 60.0° | 180.0° |
| C24 | N25 | C28 | H20 | 60.0° | 60.0° |
| C30 | C10 | C11 | C12 | 178.8° | 180.0° |
| C30 | C10 | C11 | H2 | 1.2° | 0.1° |
| C11 | C10 | C30 | N31 | 17.1° | 47.3° |
| C10 | C11 | C12 | C13 | 0.9° | 0.1° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C10 | C11 | C12 | F29 | 178.2° | 180.0° |
| C13 | C12 | C11 | F29 | 179.1° | 180.0° |
| C13 | C12 | C11 | H2 | 179.1° | 180.0° |
| C12 | C13 | C14 | H4 | 179.8° | 180.0° |
| C26 | N25 | C24 | H7 | 73.9° | 178.3° |
| C26 | N25 | C24 | H8 | 167.1° | 58.2° |
| N25 | C26 | C27 | H10 | 63.8° | 60.8° |
| N25 | C26 | C27 | H11 | 175.2° | 179.2° |
| N25 | C26 | H16 | H17 | 118.5° | 119.9° |
| C26 | N25 | C28 | H18 | 51.5° | 175.8° |
| C26 | N25 | C28 | H19 | 68.6° | 55.9° |
| C26 | N25 | C28 | H20 | 171.5° | 64.2° |
| C28 | N25 | C24 | H7 | 50.2° | 54.2° |
| C28 | N25 | C24 | H8 | 68.9° | 65.8° |
| C28 | N25 | C26 | H16 | 65.6° | 65.7° |
| C28 | N25 | C26 | H17 | 53.4° | 54.2° |
| N25 | C28 | H18 | H19 | 120.0° | 120.0° |
| N25 | C28 | H18 | H20 | 120.0° | 120.0° |
| N25 | C28 | H19 | H20 | 120.0° | 120.1° |
| C11 | C12 | C13 | H3 | 179.8° | 180.0° |
| F29 | C12 | C11 | H2 | 1.8° | 0.0° |
| F29 | C12 | C13 | H3 | 1.1° | 0.0° |
| H3 | C13 | C14 | H4 | 0.2° | 0.0° |
| H6 | C22 | C27 | H10 | 166.2° | 177.8° |
| H6 | C22 | C27 | H11 | 72.7° | 57.7° |
| H6 | C22 | C23 | H14 | 71.5° | 57.7° |
| H6 | C22 | C23 | H15 | 168.0° | 177.8° |
| H7 | C24 | C23 | H14 | 50.9° | 60.9° |
| H7 | C24 | C23 | H15 | 171.4° | 59.3° |
| H8 | C24 | C23 | H14 | 68.1° | 59.1° |
| H8 | C24 | C23 | H15 | 52.4° | 179.2° |
| H10 | C27 | C26 | H16 | 56.7° | 179.1° |
| H10 | C27 | C26 | H17 | 175.7° | 59.2° |
| H11 | C27 | C26 | H16 | 64.3° | 59.1° |
| H11 | C27 | C26 | H17 | 54.6° | 60.9° |
| H18 | C28 | H19 | H20 | 119.9° | 119.9° |
