OW0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C6 | C4 | sing | 1.54Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C4 | C2 | sing | 1.55Å | 1.51Å | |
| C4 | N1 | sing | 1.49Å | 1.48Å | |
| C2 | O1 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.54Å | 1.46Å | |
| O2 | C7 | sing | 1.45Å | 1.46Å | |
| O2 | C9 | sing | 1.34Å | 1.35Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C10 | C17 | sing | 1.53Å | 1.52Å | |
| C7 | C5 | sing | 1.53Å | 1.54Å | |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.49Å | 1.48Å | |
| C9 | O4 | doub | 1.21Å | 1.20Å | |
| O3 | C17 | sing | 1.43Å | 1.42Å | |
| C1 | C3 | sing | 1.55Å | 1.50Å | |
| C3 | C5 | sing | 1.54Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C15 | C16 | C11 | 120.7° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | H20 | 119.6° | 120.0° |
| C12 | C11 | C16 | 118.2° | 120.0° |
| C12 | C11 | C10 | 120.5° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.1° |
| C16 | C11 | C10 | 121.2° | 120.0° |
| C11 | C16 | H20 | 119.6° | 120.0° |
| C11 | C10 | C9 | 110.7° | 109.5° |
| C11 | C10 | C17 | 112.5° | 109.5° |
| C11 | C10 | H19 | 107.5° | 109.5° |
| C4 | C6 | C7 | 111.8° | 108.9° |
| C6 | C4 | C2 | 111.9° | 107.8° |
| C6 | C4 | N1 | 108.6° | 107.2° |
| C6 | C4 | H3 | 110.6° | 112.6° |
| C4 | C6 | H6 | 108.9° | 109.6° |
| C4 | C6 | H7 | 108.9° | 109.6° |
| C6 | C7 | O2 | 107.8° | 109.4° |
| C6 | C7 | C5 | 114.7° | 109.7° |
| C7 | C6 | H6 | 108.9° | 109.5° |
| C7 | C6 | H7 | 108.9° | 109.6° |
| C6 | C7 | H18 | 108.2° | 109.4° |
| C2 | C4 | N1 | 103.6° | 104.2° |
| C4 | C2 | O1 | 116.6° | 118.0° |
| C4 | C2 | C1 | 106.0° | 104.9° |
| C4 | C2 | H2 | 118.9° | 118.4° |
| C2 | C4 | H3 | 110.7° | 112.2° |
| C4 | N1 | C8 | 115.6° | 111.0° |
| C4 | N1 | C3 | 100.8° | 103.4° |
| N1 | C4 | H3 | 111.1° | 112.3° |
| O1 | C2 | C1 | 59.5° | 57.3° |
| C2 | O1 | C1 | 60.8° | 65.3° |
| O1 | C2 | H2 | 120.5° | 120.0° |
| C2 | C1 | O1 | 59.7° | 57.3° |
| C2 | C1 | C3 | 105.8° | 104.8° |
| C1 | C2 | H2 | 120.1° | 122.7° |
| C2 | C1 | H16 | 120.0° | 122.7° |
| C7 | O2 | C9 | 116.3° | 117.0° |
| O2 | C7 | C5 | 108.8° | 109.4° |
| O2 | C7 | H18 | 109.1° | 109.4° |
| O2 | C9 | C10 | 112.2° | 120.0° |
| O2 | C9 | O4 | 123.1° | 120.0° |
| C9 | C10 | C17 | 110.8° | 109.5° |
| C10 | C9 | O4 | 124.6° | 120.0° |
| C9 | C10 | H19 | 107.6° | 109.4° |
| C10 | C17 | O3 | 109.4° | 109.5° |
| C17 | C10 | H19 | 107.5° | 109.5° |
| C10 | C17 | H21 | 109.5° | 109.5° |
| C10 | C17 | H22 | 109.5° | 109.5° |
| C7 | C5 | C3 | 112.7° | 108.9° |
| C7 | C5 | H4 | 108.7° | 109.6° |
| C7 | C5 | H5 | 108.7° | 109.7° |
| C5 | C7 | H18 | 108.1° | 109.4° |
| O1 | C1 | C3 | 116.8° | 117.9° |
| O1 | C1 | H16 | 120.4° | 120.5° |
| C8 | N1 | C3 | 116.8° | 111.0° |
| N1 | C8 | H8 | 109.5° | 109.5° |
| N1 | C8 | H9 | 109.5° | 109.4° |
| N1 | C8 | H10 | 109.5° | 109.5° |
| N1 | C3 | C1 | 103.7° | 104.2° |
| N1 | C3 | C5 | 109.5° | 107.3° |
| N1 | C3 | H17 | 111.4° | 112.2° |
| C17 | O3 | H11 | 109.5° | 114.0° |
| O3 | C17 | H21 | 109.5° | 109.5° |
| O3 | C17 | H22 | 109.5° | 109.4° |
| C1 | C3 | C5 | 109.8° | 107.8° |
| C3 | C1 | H16 | 118.9° | 118.0° |
| C1 | C3 | H17 | 111.2° | 112.2° |
| C3 | C5 | H4 | 108.7° | 109.5° |
| C3 | C5 | H5 | 108.7° | 109.6° |
| C5 | C3 | H17 | 110.9° | 112.6° |
| H4 | C5 | H5 | 109.5° | 109.6° |
| H6 | C6 | H7 | 109.4° | 109.6° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.4° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.1° | 0.3° |
| C14 | C13 | C12 | C11 | 0.2° | NaN° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C13 | C14 | C15 | H15 | 179.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | C11 | 0.7° | 0.5° |
| C15 | C14 | C13 | H13 | 179.4° | 180.0° |
| C14 | C15 | C16 | H20 | 179.3° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.6° | 0.2° |
| C13 | C12 | C11 | C10 | 178.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C15 | C16 | C11 | C12 | 0.2° | 0.5° |
| C15 | C16 | C11 | H20 | 180.0° | 179.5° |
| C15 | C16 | C11 | C10 | 178.4° | 179.7° |
| C16 | C15 | C14 | H14 | 179.0° | 179.7° |
| C12 | C11 | C16 | C10 | 178.2° | 179.8° |
| C12 | C11 | C10 | C9 | 133.9° | 120.0° |
| C12 | C11 | C10 | C17 | 101.5° | 120.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C11 | C10 | H19 | 16.7° | 0.0° |
| C12 | C11 | C16 | H20 | 179.9° | 180.0° |
| C16 | C11 | C10 | C9 | 47.9° | 60.3° |
| C16 | C11 | C10 | C17 | 76.7° | 59.8° |
| C16 | C11 | C12 | H12 | 179.4° | 179.8° |
| C11 | C16 | C15 | H15 | 179.4° | 179.8° |
| C16 | C11 | C10 | H19 | 165.2° | 179.8° |
| C11 | C10 | C9 | O2 | 97.7° | 180.0° |
| C11 | C10 | C9 | C17 | 125.5° | 120.0° |
| C11 | C10 | C9 | H19 | 117.2° | 120.0° |
| C11 | C10 | C17 | H19 | 118.2° | 120.0° |
| C11 | C10 | C9 | O4 | 82.9° | 0.0° |
| C11 | C10 | C17 | O3 | 48.2° | 175.0° |
| C10 | C11 | C12 | H12 | 1.1° | 0.0° |
| C10 | C11 | C16 | H20 | 1.6° | 0.2° |
| C11 | C10 | C17 | H21 | 71.8° | 65.0° |
| C11 | C10 | C17 | H22 | 168.2° | 55.0° |
| C4 | C6 | C7 | H6 | 120.4° | 119.8° |
| C4 | C6 | C7 | H7 | 120.4° | 119.9° |
| C6 | C4 | C2 | N1 | 116.8° | 113.7° |
| C6 | C4 | C2 | H3 | 123.9° | 124.6° |
| C6 | C4 | N1 | H3 | 121.9° | 124.2° |
| C6 | C4 | C2 | O1 | 153.9° | 149.1° |
| C6 | C4 | C2 | C1 | 90.5° | 88.5° |
| C4 | C6 | C7 | O2 | 87.9° | 66.1° |
| C4 | C6 | C7 | C5 | 33.4° | 54.0° |
| C6 | C4 | N1 | C8 | 156.3° | 168.4° |
| C6 | C4 | N1 | C3 | 76.8° | 72.6° |
| C6 | C4 | C2 | H2 | 48.5° | 52.6° |
| C4 | C6 | H6 | H7 | 118.9° | 120.3° |
| C4 | C6 | C7 | H18 | 154.2° | 174.1° |
| C7 | C6 | C4 | C2 | 56.4° | 47.6° |
| C7 | C6 | C4 | N1 | 57.4° | 64.1° |
| C6 | C7 | O2 | C5 | 125.0° | 120.3° |
| C6 | C7 | O2 | H18 | 117.3° | 119.9° |
| C6 | C7 | O2 | C9 | 149.6° | 150.0° |
| C6 | C7 | C5 | H18 | 120.8° | 120.1° |
| C6 | C7 | C5 | C3 | 31.4° | 54.0° |
| C7 | C6 | C4 | H3 | 179.7° | 171.9° |
| C6 | C7 | C5 | H4 | 151.9° | 65.8° |
| C6 | C7 | C5 | H5 | 89.1° | 173.9° |
| C7 | C6 | H6 | H7 | 118.9° | 120.2° |
| C2 | C4 | N1 | H3 | 118.9° | 121.7° |
| C4 | C2 | O1 | C1 | 93.6° | 90.3° |
| C4 | C2 | O1 | H2 | 157.2° | 158.0° |
| C4 | C2 | C1 | H2 | 138.4° | 139.0° |
| C2 | C4 | N1 | C8 | 84.5° | 77.5° |
| C2 | C4 | N1 | C3 | 42.4° | 41.6° |
| C4 | C2 | C1 | C3 | 0.4° | 0.0° |
| C2 | C4 | C6 | H6 | 64.0° | 72.2° |
| C2 | C4 | C6 | H7 | 176.7° | 167.4° |
| C4 | C2 | C1 | H16 | 138.4° | 138.3° |
| N1 | C4 | C2 | O1 | 37.1° | 35.4° |
| N1 | C4 | C2 | C1 | 26.4° | 25.2° |
| C4 | N1 | C8 | C3 | 118.3° | 114.4° |
| C4 | N1 | C3 | C1 | 42.7° | 41.6° |
| C4 | N1 | C3 | C5 | 74.5° | 72.6° |
| N1 | C4 | C2 | H2 | 165.3° | 166.3° |
| N1 | C4 | C6 | H6 | 177.8° | 176.1° |
| N1 | C4 | C6 | H7 | 62.9° | 55.7° |
| C4 | N1 | C8 | H8 | 180.0° | 174.5° |
| C4 | N1 | C8 | H9 | 60.0° | 65.6° |
| C4 | N1 | C8 | H10 | 60.0° | 54.4° |
| C4 | N1 | C3 | H17 | 162.4° | 163.2° |
| O1 | C2 | C1 | H2 | 109.8° | 107.1° |
| O1 | C2 | C1 | C3 | 112.1° | 114.0° |
| O1 | C2 | C4 | H3 | 82.1° | 86.3° |
| O1 | C2 | C1 | H16 | 109.8° | 107.7° |
| C2 | C1 | C3 | N1 | 26.9° | 25.2° |
| C2 | C1 | C3 | H16 | 138.5° | 140.6° |
| C2 | C1 | C3 | C5 | 90.1° | 88.6° |
| C1 | C2 | C4 | H3 | 145.6° | 146.9° |
| C2 | C1 | C3 | H17 | 146.8° | 146.9° |
| C7 | O2 | C9 | C10 | 173.3° | 180.0° |
| O2 | C7 | C5 | H18 | 118.3° | 119.8° |
| C7 | O2 | C9 | O4 | 7.3° | 0.0° |
| O2 | C7 | C5 | C3 | 89.4° | 66.1° |
| O2 | C7 | C5 | H4 | 31.1° | 174.1° |
| O2 | C7 | C5 | H5 | 150.1° | 53.8° |
| O2 | C7 | C6 | H6 | 32.4° | 53.8° |
| O2 | C7 | C6 | H7 | 151.7° | 174.1° |
| O2 | C9 | C10 | O4 | 179.4° | 180.0° |
| O2 | C9 | C10 | C17 | 136.8° | 60.0° |
| C9 | O2 | C7 | C5 | 85.4° | 89.7° |
| C9 | O2 | C7 | H18 | 32.3° | 30.1° |
| O2 | C9 | C10 | H19 | 19.5° | 60.0° |
| C9 | C10 | C17 | H19 | 117.3° | 120.0° |
| C9 | C10 | C17 | O3 | 172.7° | 65.0° |
| C9 | C10 | C17 | H21 | 52.7° | 55.1° |
| C9 | C10 | C17 | H22 | 67.3° | 175.1° |
| C17 | C10 | C9 | O4 | 42.7° | 120.0° |
| C10 | C17 | O3 | H21 | 120.0° | 120.0° |
| C10 | C17 | O3 | H22 | 120.0° | 120.0° |
| C10 | C17 | O3 | H11 | 180.0° | 180.0° |
| C10 | C17 | H21 | H22 | 120.0° | 120.0° |
| C7 | C5 | C3 | N1 | 53.1° | 64.1° |
| C7 | C5 | C3 | C1 | 60.2° | 47.7° |
| C7 | C5 | C3 | H4 | 120.5° | 119.8° |
| C7 | C5 | C3 | H5 | 120.5° | 120.0° |
| C7 | C5 | H4 | H5 | 118.5° | 120.4° |
| C5 | C7 | C6 | H6 | 153.8° | 173.8° |
| C5 | C7 | C6 | H7 | 87.0° | 65.9° |
| C7 | C5 | C3 | H17 | 176.5° | 172.0° |
| O1 | C1 | C3 | N1 | 36.7° | 35.4° |
| O1 | C1 | C3 | H16 | 157.9° | 158.8° |
| O1 | C1 | C3 | C5 | 153.7° | 149.1° |
| O1 | C1 | C3 | H17 | 83.2° | 86.3° |
| C8 | N1 | C3 | C1 | 83.3° | 77.5° |
| C8 | N1 | C3 | C5 | 159.5° | 168.4° |
| C8 | N1 | C4 | H3 | 34.4° | 44.2° |
| N1 | C8 | H8 | H9 | 120.0° | 119.9° |
| N1 | C8 | H8 | H10 | 120.0° | 120.0° |
| N1 | C8 | H9 | H10 | 120.0° | 120.0° |
| C8 | N1 | C3 | H17 | 36.3° | 44.2° |
| N1 | C3 | C1 | C5 | 117.0° | 113.8° |
| N1 | C3 | C1 | H17 | 119.9° | 121.7° |
| N1 | C3 | C5 | H17 | 123.4° | 124.0° |
| C3 | N1 | C4 | H3 | 161.3° | 163.3° |
| N1 | C3 | C5 | H4 | 173.6° | 55.7° |
| N1 | C3 | C5 | H5 | 67.4° | 176.0° |
| C3 | N1 | C8 | H8 | 61.7° | 60.0° |
| C3 | N1 | C8 | H9 | 178.3° | 180.0° |
| C3 | N1 | C8 | H10 | 58.3° | 60.0° |
| N1 | C3 | C1 | H16 | 165.4° | 165.8° |
| O4 | C9 | C10 | H19 | 159.9° | 120.0° |
| O3 | C17 | C10 | H19 | 70.0° | 55.0° |
| O3 | C17 | H21 | H22 | 120.0° | 120.0° |
| C1 | C3 | C5 | H17 | 123.3° | 124.3° |
| C3 | C1 | C2 | H2 | 138.0° | 139.0° |
| C1 | C3 | C5 | H4 | 60.3° | 167.5° |
| C1 | C3 | C5 | H5 | 179.3° | 72.3° |
| C3 | C5 | H4 | H5 | 118.5° | 120.2° |
| C5 | C3 | C1 | H16 | 48.5° | 52.0° |
| C3 | C5 | C7 | H18 | 152.3° | 174.0° |
| H2 | C2 | C4 | H3 | 75.4° | 72.0° |
| H2 | C2 | C1 | H16 | 0.0° | 0.7° |
| H3 | C4 | C6 | H6 | 60.0° | 52.1° |
| H3 | C4 | C6 | H7 | 59.3° | 68.2° |
| H4 | C5 | C3 | H17 | 63.0° | 68.2° |
| H4 | C5 | C7 | H18 | 87.2° | 54.3° |
| H5 | C5 | C3 | H17 | 56.0° | 52.0° |
| H5 | C5 | C7 | H18 | 31.8° | 66.0° |
| H6 | C6 | C7 | H18 | 85.4° | 66.1° |
| H7 | C6 | C7 | H18 | 33.8° | 54.2° |
| H8 | C8 | H9 | H10 | 120.0° | 120.1° |
| H11 | O3 | C17 | H21 | 60.0° | 60.0° |
| H11 | O3 | C17 | H22 | 60.0° | 60.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.1° |
| H14 | C14 | C15 | H15 | 1.0° | 0.0° |
| H15 | C15 | C16 | H20 | 0.7° | 0.3° |
| H16 | C1 | C3 | H17 | 74.7° | 72.5° |
| H19 | C10 | C17 | H21 | 170.0° | 175.0° |
| H19 | C10 | C17 | H22 | 50.0° | 65.0° |
