OVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C5 | N1 | sing | 1.49Å | 1.47Å | |
| C6 | C7 | sing | 1.56Å | 1.53Å | |
| O2 | C3 | sing | 1.45Å | 1.47Å | |
| O2 | C9 | sing | 1.34Å | 1.35Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C17 | sing | 1.53Å | 1.52Å | |
| C8 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| N1 | C1 | sing | 1.49Å | 1.48Å | |
| C9 | O4 | doub | 1.21Å | 1.20Å | |
| C7 | O1 | sing | 1.43Å | 1.42Å | |
| C7 | C1 | sing | 1.55Å | 1.53Å | |
| O3 | C17 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| O3 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C15 | C14 | H19 | 120.1° | 119.9° |
| C14 | C15 | H20 | 119.8° | 120.0° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C14 | C13 | H18 | 119.8° | 120.0° |
| C13 | C14 | H19 | 120.2° | 120.0° |
| C15 | C16 | C11 | 120.7° | 120.0° |
| C16 | C15 | H20 | 119.9° | 120.0° |
| C15 | C16 | H21 | 119.6° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C13 | C12 | H17 | 119.7° | 120.0° |
| C12 | C13 | H18 | 119.9° | 120.0° |
| C16 | C11 | C12 | 118.3° | 120.0° |
| C16 | C11 | C10 | 120.8° | 120.0° |
| C11 | C16 | H21 | 119.7° | 120.0° |
| C12 | C11 | C10 | 120.9° | 120.0° |
| C11 | C12 | H17 | 119.7° | 120.1° |
| C11 | C10 | C9 | 109.8° | 109.5° |
| C11 | C10 | C17 | 112.2° | 109.4° |
| C11 | C10 | H16 | 107.9° | 109.5° |
| C5 | C4 | C3 | 112.3° | 108.9° |
| C4 | C5 | C6 | 114.7° | 107.8° |
| C4 | C5 | N1 | 106.7° | 107.2° |
| C5 | C4 | H5 | 108.8° | 109.6° |
| C5 | C4 | H6 | 108.7° | 109.5° |
| C4 | C5 | H7 | 110.1° | 112.1° |
| C4 | C3 | O2 | 107.9° | 109.4° |
| C4 | C3 | C2 | 114.2° | 109.7° |
| C4 | C3 | H4 | 108.4° | 109.4° |
| C3 | C4 | H5 | 108.8° | 109.6° |
| C3 | C4 | H6 | 108.8° | 109.5° |
| C6 | C5 | N1 | 104.3° | 104.2° |
| C5 | C6 | C7 | 104.5° | 105.0° |
| C6 | C5 | H7 | 110.0° | 112.3° |
| C5 | C6 | H8 | 110.7° | 110.3° |
| C5 | C6 | H9 | 110.7° | 110.4° |
| C5 | N1 | C8 | 115.2° | 111.0° |
| C5 | N1 | C1 | 101.0° | 103.5° |
| N1 | C5 | H7 | 110.8° | 112.8° |
| C6 | C7 | O1 | 110.5° | 110.4° |
| C6 | C7 | C1 | 103.9° | 104.1° |
| C7 | C6 | H8 | 110.7° | 110.3° |
| C7 | C6 | H9 | 110.7° | 110.3° |
| C6 | C7 | H11 | 110.0° | 110.4° |
| C3 | O2 | C9 | 117.3° | 117.0° |
| O2 | C3 | C2 | 109.0° | 109.4° |
| O2 | C3 | H4 | 109.0° | 109.4° |
| O2 | C9 | C10 | 112.1° | 120.0° |
| O2 | C9 | O4 | 123.6° | 120.0° |
| C9 | C10 | C17 | 110.9° | 109.5° |
| C10 | C9 | O4 | 124.3° | 120.0° |
| C9 | C10 | H16 | 108.0° | 109.5° |
| C10 | C17 | O3 | 109.3° | 109.4° |
| C17 | C10 | H16 | 107.9° | 109.5° |
| C10 | C17 | H22 | 109.5° | 109.5° |
| C10 | C17 | H23 | 109.5° | 109.5° |
| C8 | N1 | C1 | 116.9° | 111.0° |
| N1 | C8 | H13 | 109.5° | 109.4° |
| N1 | C8 | H14 | 109.5° | 109.5° |
| N1 | C8 | H15 | 109.4° | 109.4° |
| C3 | C2 | C1 | 113.1° | 108.9° |
| C3 | C2 | H2 | 108.6° | 109.6° |
| C3 | C2 | H3 | 108.5° | 109.7° |
| C2 | C3 | H4 | 108.3° | 109.4° |
| N1 | C1 | C7 | 103.4° | 104.7° |
| N1 | C1 | C2 | 107.9° | 107.2° |
| N1 | C1 | H1 | 110.5° | 112.3° |
| O1 | C7 | C1 | 110.5° | 110.7° |
| O1 | C7 | H11 | 111.6° | 110.3° |
| C7 | O1 | H12 | 109.5° | 114.0° |
| C7 | C1 | C2 | 114.8° | 107.8° |
| C7 | C1 | H1 | 110.0° | 112.3° |
| C1 | C7 | H11 | 110.0° | 110.9° |
| O3 | C17 | H22 | 109.5° | 109.4° |
| O3 | C17 | H23 | 109.5° | 109.5° |
| C17 | O3 | H24 | 109.5° | 114.0° |
| C2 | C1 | H1 | 110.0° | 112.1° |
| C1 | C2 | H2 | 108.5° | 109.5° |
| C1 | C2 | H3 | 108.6° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.6° |
| H5 | C4 | H6 | 109.5° | 109.7° |
| H8 | C6 | H9 | 109.5° | 110.4° |
| H13 | C8 | H14 | 109.4° | 109.5° |
| H13 | C8 | H15 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H19 | 180.0° | 179.7° |
| C14 | C15 | C16 | H20 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C15 | C16 | C11 | 0.8° | 0.6° |
| C15 | C14 | C13 | H18 | 179.5° | 180.0° |
| C14 | C15 | C16 | H21 | 179.2° | 179.9° |
| C13 | C14 | C15 | C16 | 0.7° | 0.3° |
| C14 | C13 | C12 | H18 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C14 | C13 | C12 | H17 | 179.5° | 180.0° |
| C13 | C14 | C15 | H20 | 179.3° | 180.0° |
| C15 | C16 | C11 | H21 | 180.0° | 179.5° |
| C15 | C16 | C11 | C12 | 0.8° | 0.6° |
| C15 | C16 | C11 | C10 | 178.7° | 179.7° |
| C16 | C15 | C14 | H19 | 179.3° | 180.0° |
| C13 | C12 | C11 | C16 | 0.7° | 0.3° |
| C13 | C12 | C11 | H17 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 178.5° | 180.0° |
| C12 | C13 | C14 | H19 | 179.5° | 179.7° |
| C16 | C11 | C12 | C10 | 177.8° | 179.7° |
| C16 | C11 | C10 | C9 | 134.8° | 59.7° |
| C16 | C11 | C10 | C17 | 101.4° | 60.3° |
| C16 | C11 | C10 | H16 | 17.4° | 179.7° |
| C16 | C11 | C12 | H17 | 179.3° | 179.7° |
| C11 | C16 | C15 | H20 | 179.2° | 179.7° |
| C12 | C11 | C10 | C9 | 47.4° | 120.0° |
| C12 | C11 | C10 | C17 | 76.4° | 120.0° |
| C12 | C11 | C10 | H16 | 164.8° | 0.0° |
| C11 | C12 | C13 | H18 | 179.4° | 180.0° |
| C12 | C11 | C16 | H21 | 179.2° | 179.9° |
| C11 | C10 | C9 | O2 | 92.6° | 180.0° |
| C11 | C10 | C9 | C17 | 124.5° | 119.9° |
| C11 | C10 | C9 | H16 | 117.4° | 120.0° |
| C11 | C10 | C17 | H16 | 118.8° | 120.0° |
| C11 | C10 | C9 | O4 | 86.5° | 0.0° |
| C11 | C10 | C17 | O3 | 52.3° | 175.0° |
| C10 | C11 | C12 | H17 | 1.5° | 0.0° |
| C10 | C11 | C16 | H21 | 1.3° | 0.2° |
| C11 | C10 | C17 | H22 | 67.7° | 55.0° |
| C11 | C10 | C17 | H23 | 172.3° | 65.1° |
| C5 | C4 | C3 | H5 | 120.4° | 119.9° |
| C5 | C4 | C3 | H6 | 120.4° | 119.7° |
| C4 | C5 | C6 | N1 | 116.3° | 113.7° |
| C4 | C5 | C6 | H7 | 124.8° | 124.0° |
| C4 | C5 | N1 | H7 | 119.8° | 123.8° |
| C4 | C5 | C6 | C7 | 91.0° | 88.5° |
| C5 | C4 | C3 | O2 | 85.0° | 66.0° |
| C4 | C5 | N1 | C8 | 156.0° | 168.3° |
| C5 | C4 | C3 | C2 | 36.3° | 54.1° |
| C4 | C5 | N1 | C1 | 77.2° | 72.6° |
| C5 | C4 | C3 | H4 | 157.1° | 174.1° |
| C5 | C4 | H5 | H6 | 118.7° | 120.3° |
| C4 | C5 | C6 | H8 | 149.7° | 152.6° |
| C4 | C5 | C6 | H9 | 28.2° | 30.3° |
| C3 | C4 | C5 | C6 | 56.1° | 47.6° |
| C3 | C4 | C5 | N1 | 58.8° | 64.1° |
| C4 | C3 | O2 | C2 | 124.5° | 120.3° |
| C4 | C3 | O2 | H4 | 117.5° | 119.9° |
| C4 | C3 | O2 | C9 | 147.9° | 89.8° |
| C4 | C3 | C2 | H4 | 120.9° | 120.1° |
| C4 | C3 | C2 | C1 | 34.3° | 54.1° |
| C4 | C3 | C2 | H2 | 154.9° | 65.7° |
| C4 | C3 | C2 | H3 | 86.2° | 173.9° |
| C3 | C4 | H5 | H6 | 118.7° | 120.3° |
| C3 | C4 | C5 | H7 | 179.1° | 171.6° |
| C6 | C5 | N1 | H7 | 118.4° | 122.0° |
| C5 | C6 | C7 | H8 | 119.2° | 118.9° |
| C5 | C6 | C7 | H9 | 119.2° | 119.0° |
| C6 | C5 | N1 | C8 | 82.2° | 77.6° |
| C6 | C5 | N1 | C1 | 44.6° | 41.6° |
| C5 | C6 | C7 | O1 | 115.1° | 118.8° |
| C5 | C6 | C7 | C1 | 3.5° | 0.0° |
| C6 | C5 | C4 | H5 | 64.3° | 167.4° |
| C6 | C5 | C4 | H6 | 176.6° | 72.2° |
| C5 | C6 | H8 | H9 | 122.3° | 122.3° |
| C5 | C6 | C7 | H11 | 121.2° | 119.0° |
| N1 | C5 | C6 | C7 | 25.3° | 25.2° |
| C5 | N1 | C8 | C1 | 118.3° | 114.5° |
| C5 | N1 | C1 | C7 | 46.8° | 41.8° |
| C5 | N1 | C1 | C2 | 75.2° | 72.5° |
| C5 | N1 | C1 | H1 | 164.5° | 163.9° |
| N1 | C5 | C4 | H5 | 179.2° | 55.7° |
| N1 | C5 | C4 | H6 | 61.6° | 176.1° |
| N1 | C5 | C6 | H8 | 93.9° | 93.7° |
| N1 | C5 | C6 | H9 | 144.5° | 144.0° |
| C5 | N1 | C8 | H13 | 180.0° | 60.1° |
| C5 | N1 | C8 | H14 | 60.0° | 179.9° |
| C5 | N1 | C8 | H15 | 60.0° | 59.9° |
| C6 | C7 | C1 | N1 | 30.8° | 25.2° |
| C6 | C7 | O1 | C1 | 114.5° | 114.7° |
| C6 | C7 | O1 | H11 | 122.8° | 122.3° |
| C6 | C7 | C1 | H11 | 117.7° | 118.7° |
| C6 | C7 | C1 | C2 | 86.5° | 88.7° |
| C6 | C7 | C1 | H1 | 148.8° | 147.3° |
| C7 | C6 | C5 | H7 | 144.2° | 147.5° |
| C7 | C6 | H8 | H9 | 122.3° | 122.1° |
| C6 | C7 | O1 | H12 | 180.0° | 61.5° |
| C3 | O2 | C9 | C10 | 171.8° | 180.0° |
| O2 | C3 | C2 | H4 | 118.4° | 119.9° |
| C3 | O2 | C9 | O4 | 7.3° | 0.0° |
| O2 | C3 | C2 | C1 | 86.4° | 66.0° |
| O2 | C3 | C2 | H2 | 34.2° | 174.2° |
| O2 | C3 | C2 | H3 | 153.1° | 53.8° |
| O2 | C3 | C4 | H5 | 35.4° | 174.1° |
| O2 | C3 | C4 | H6 | 154.6° | 53.7° |
| O2 | C9 | C10 | O4 | 179.2° | 180.0° |
| O2 | C9 | C10 | C17 | 142.8° | 60.1° |
| C9 | O2 | C3 | C2 | 87.6° | 150.0° |
| C9 | O2 | C3 | H4 | 30.4° | 30.1° |
| O2 | C9 | C10 | H16 | 24.8° | 60.0° |
| C9 | C10 | C17 | H16 | 118.0° | 120.0° |
| C9 | C10 | C17 | O3 | 175.5° | 65.0° |
| C9 | C10 | C17 | H22 | 55.5° | 175.0° |
| C9 | C10 | C17 | H23 | 64.5° | 54.9° |
| C17 | C10 | C9 | O4 | 38.0° | 120.0° |
| C10 | C17 | O3 | H22 | 120.0° | 120.0° |
| C10 | C17 | O3 | H23 | 120.0° | 120.0° |
| C10 | C17 | H22 | H23 | 120.1° | 120.1° |
| C10 | C17 | O3 | H24 | 180.0° | 180.0° |
| C8 | N1 | C1 | C7 | 78.9° | 77.3° |
| C8 | N1 | C1 | C2 | 159.1° | 168.3° |
| C8 | N1 | C1 | H1 | 38.7° | 44.7° |
| C8 | N1 | C5 | H7 | 36.2° | 44.5° |
| N1 | C8 | H13 | H14 | 120.0° | 120.0° |
| N1 | C8 | H13 | H15 | 120.0° | 119.9° |
| N1 | C8 | H14 | H15 | 120.0° | 120.0° |
| C3 | C2 | C1 | N1 | 54.5° | 64.0° |
| C3 | C2 | C1 | C7 | 60.2° | 48.2° |
| C3 | C2 | C1 | H2 | 120.6° | 119.8° |
| C3 | C2 | C1 | H3 | 120.5° | 120.0° |
| C3 | C2 | C1 | H1 | 175.1° | 172.3° |
| C3 | C2 | H2 | H3 | 118.3° | 120.4° |
| C2 | C3 | C4 | H5 | 156.7° | 65.8° |
| C2 | C3 | C4 | H6 | 84.1° | 173.8° |
| N1 | C1 | C7 | O1 | 87.8° | 93.4° |
| N1 | C1 | C7 | C2 | 117.2° | 113.9° |
| N1 | C1 | C7 | H1 | 118.0° | 122.1° |
| N1 | C1 | C2 | H1 | 120.6° | 123.7° |
| N1 | C1 | C2 | H2 | 175.1° | 55.8° |
| N1 | C1 | C2 | H3 | 66.1° | 176.0° |
| C1 | N1 | C5 | H7 | 163.0° | 163.6° |
| N1 | C1 | C7 | H11 | 148.5° | 143.9° |
| C1 | N1 | C8 | H13 | 61.7° | 54.4° |
| C1 | N1 | C8 | H14 | 178.3° | 65.6° |
| C1 | N1 | C8 | H15 | 58.3° | 174.4° |
| O4 | C9 | C10 | H16 | 156.0° | 120.0° |
| O1 | C7 | C1 | H11 | 123.7° | 122.7° |
| O1 | C7 | C1 | C2 | 154.9° | 152.7° |
| O1 | C7 | C1 | H1 | 30.2° | 28.7° |
| O1 | C7 | C6 | H8 | 4.1° | 0.1° |
| O1 | C7 | C6 | H9 | 125.7° | 122.2° |
| C7 | C1 | C2 | H1 | 124.7° | 124.0° |
| C7 | C1 | C2 | H2 | 60.4° | 168.1° |
| C7 | C1 | C2 | H3 | 179.3° | 71.7° |
| C1 | C7 | C6 | H8 | 122.7° | 118.9° |
| C1 | C7 | C6 | H9 | 115.7° | 119.0° |
| C1 | C7 | O1 | H12 | 65.6° | 176.1° |
| O3 | C17 | C10 | H16 | 66.4° | 55.0° |
| O3 | C17 | H22 | H23 | 120.1° | 120.0° |
| C1 | C2 | H2 | H3 | 118.3° | 120.2° |
| C1 | C2 | C3 | H4 | 155.2° | 174.1° |
| C2 | C1 | C7 | H11 | 31.3° | 30.0° |
| H1 | C1 | C2 | H2 | 64.3° | 67.9° |
| H1 | C1 | C2 | H3 | 54.6° | 52.3° |
| H1 | C1 | C7 | H11 | 93.5° | 94.0° |
| H2 | C2 | C3 | H4 | 84.2° | 54.3° |
| H3 | C2 | C3 | H4 | 34.7° | 66.0° |
| H4 | C3 | C4 | H5 | 82.5° | 54.2° |
| H4 | C3 | C4 | H6 | 36.7° | 66.1° |
| H5 | C4 | C5 | H7 | 60.5° | 68.5° |
| H6 | C4 | C5 | H7 | 58.7° | 51.9° |
| H7 | C5 | C6 | H8 | 25.0° | 28.7° |
| H7 | C5 | C6 | H9 | 96.6° | 93.6° |
| H8 | C6 | C7 | H11 | 119.6° | 122.1° |
| H9 | C6 | C7 | H11 | 2.0° | 0.0° |
| H11 | C7 | O1 | H12 | 57.2° | 60.8° |
| H13 | C8 | H14 | H15 | 120.0° | 120.0° |
| H16 | C10 | C17 | H22 | 173.6° | 65.0° |
| H16 | C10 | C17 | H23 | 53.5° | 175.0° |
| H17 | C12 | C13 | H18 | 0.6° | 0.0° |
| H18 | C13 | C14 | H19 | 0.6° | 0.3° |
| H19 | C14 | C15 | H20 | 0.7° | 0.3° |
| H20 | C15 | C16 | H21 | 0.9° | 0.2° |
| H22 | C17 | O3 | H24 | 60.0° | 60.0° |
| H23 | C17 | O3 | H24 | 60.0° | 60.0° |
