O5Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.55Å | 1.52Å | |
| C11 | C12 | sing | 1.55Å | 1.54Å | |
| O1 | C13 | doub | 1.21Å | 1.23Å | |
| C10 | C9 | sing | 1.54Å | 1.51Å | |
| C14 | N2 | sing | 1.46Å | 1.45Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C13 | N2 | sing | 1.35Å | 1.34Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| C12 | N1 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | doub | 1.35Å | 1.34Å | Aromatic |
| C15 | O2 | sing | 1.34Å | 1.39Å | Aromatic |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| O2 | C18 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | O | doub | 1.21Å | 1.22Å | |
| C8 | C | sing | 1.51Å | 1.55Å | |
| C17 | C18 | doub | 1.35Å | 1.37Å | Aromatic |
| C | N | sing | 1.47Å | 1.47Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C18 | BR | sing | 1.89Å | 1.89Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 104.8° | 101.6° |
| C11 | C10 | C9 | 104.3° | 102.9° |
| C10 | C11 | H1 | 110.6° | 111.0° |
| C10 | C11 | H2 | 110.6° | 111.0° |
| C11 | C10 | H13 | 110.7° | 110.8° |
| C11 | C10 | H14 | 110.7° | 110.8° |
| C11 | C12 | C13 | 110.9° | 110.3° |
| C11 | C12 | N1 | 103.3° | 104.8° |
| C12 | C11 | H1 | 110.6° | 111.0° |
| C12 | C11 | H2 | 110.6° | 111.0° |
| C11 | C12 | H15 | 110.0° | 110.3° |
| O1 | C13 | N2 | 123.2° | 120.0° |
| O1 | C13 | C12 | 120.0° | 120.0° |
| C10 | C9 | N1 | 103.0° | 107.2° |
| C9 | C10 | H13 | 110.8° | 110.7° |
| C9 | C10 | H14 | 110.8° | 110.7° |
| C10 | C9 | H21 | 111.1° | 109.9° |
| C10 | C9 | H22 | 111.1° | 109.9° |
| N2 | C14 | C15 | 114.0° | 109.4° |
| C14 | N2 | C13 | 122.1° | 120.0° |
| N2 | C14 | H3 | 108.3° | 109.5° |
| N2 | C14 | H4 | 108.3° | 109.5° |
| C14 | N2 | H23 | 118.9° | 120.0° |
| C14 | C15 | C16 | 133.7° | 125.8° |
| C14 | C15 | O2 | 116.8° | 125.8° |
| C15 | C14 | H3 | 108.3° | 109.4° |
| C15 | C14 | H4 | 108.3° | 109.5° |
| N2 | C13 | C12 | 116.7° | 120.0° |
| C13 | N2 | H23 | 119.0° | 120.0° |
| C13 | C12 | N1 | 111.6° | 110.3° |
| C13 | C12 | H15 | 110.1° | 110.4° |
| C9 | N1 | C12 | 112.4° | 108.7° |
| C9 | N1 | C8 | 128.9° | 125.6° |
| N1 | C9 | H21 | 111.1° | 109.9° |
| N1 | C9 | H22 | 111.0° | 109.9° |
| C12 | N1 | C8 | 118.7° | 125.7° |
| N1 | C12 | H15 | 110.9° | 110.5° |
| C16 | C15 | O2 | 109.5° | 108.5° |
| C15 | C16 | C17 | 107.2° | 106.8° |
| C15 | C16 | H5 | 126.4° | 126.5° |
| C15 | O2 | C18 | 107.4° | 109.4° |
| N1 | C8 | O | 121.1° | 120.0° |
| N1 | C8 | C | 119.2° | 120.0° |
| C16 | C17 | C18 | 107.3° | 106.9° |
| C17 | C16 | H5 | 126.4° | 126.6° |
| C16 | C17 | H6 | 126.3° | 126.6° |
| O2 | C18 | C17 | 108.5° | 108.4° |
| O2 | C18 | BR | 116.3° | 125.8° |
| O | C8 | C | 119.7° | 120.0° |
| C8 | C | N | 108.2° | 109.5° |
| C8 | C | C1 | 110.5° | 109.5° |
| C8 | C | H10 | 109.5° | 109.5° |
| C17 | C18 | BR | 135.2° | 125.8° |
| C18 | C17 | H6 | 126.3° | 126.6° |
| N | C | C1 | 108.5° | 109.5° |
| C | N | H7 | 109.5° | 111.0° |
| C | N | H8 | 109.5° | 111.0° |
| N | C | H10 | 110.6° | 109.5° |
| C | C1 | C2 | 115.3° | 109.5° |
| C1 | C | H10 | 109.6° | 109.4° |
| C | C1 | H11 | 108.0° | 109.5° |
| C | C1 | H12 | 108.0° | 109.5° |
| C6 | C7 | C2 | 120.7° | 120.0° |
| C7 | C6 | C5 | 120.1° | 120.0° |
| C7 | C6 | H19 | 120.0° | 120.0° |
| C6 | C7 | H20 | 119.6° | 120.0° |
| C7 | C2 | C1 | 121.1° | 120.0° |
| C7 | C2 | C3 | 118.5° | 120.0° |
| C2 | C7 | H20 | 119.6° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C6 | C5 | H18 | 120.1° | 120.0° |
| C5 | C6 | H19 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C2 | C1 | H11 | 108.0° | 109.5° |
| C2 | C1 | H12 | 108.0° | 109.4° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C2 | C3 | H16 | 119.5° | 120.0° |
| C5 | C4 | C3 | 119.9° | 120.0° |
| C5 | C4 | H17 | 120.0° | 120.0° |
| C4 | C5 | H18 | 120.1° | 120.0° |
| C4 | C3 | H16 | 119.5° | 120.0° |
| C3 | C4 | H17 | 120.1° | 120.0° |
| H1 | C11 | H2 | 109.5° | 110.9° |
| H3 | C14 | H4 | 109.4° | 109.5° |
| H7 | N | H8 | 109.4° | 111.0° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 110.7° |
| H21 | C9 | H22 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H1 | 119.3° | 118.0° |
| C10 | C11 | C12 | H2 | 119.3° | 118.1° |
| C11 | C10 | C9 | H13 | 119.2° | 118.4° |
| C11 | C10 | C9 | H14 | 119.2° | 118.4° |
| C10 | C11 | C12 | C13 | 142.6° | 155.8° |
| C11 | C10 | C9 | N1 | 32.1° | 22.2° |
| C10 | C11 | C12 | N1 | 23.0° | 37.0° |
| C10 | C11 | H1 | H2 | 122.2° | 123.8° |
| C11 | C10 | H13 | H14 | 122.4° | 123.3° |
| C10 | C11 | C12 | H15 | 95.4° | 81.9° |
| C11 | C10 | C9 | H21 | 86.8° | 97.2° |
| C11 | C10 | C9 | H22 | 151.0° | 141.6° |
| C11 | C12 | C13 | O1 | 74.8° | 86.1° |
| C12 | C11 | C10 | C9 | 34.6° | 35.5° |
| C11 | C12 | C13 | N2 | 104.7° | 93.9° |
| C11 | C12 | C13 | N1 | 114.6° | 115.4° |
| C11 | C12 | C13 | H15 | 121.9° | 122.2° |
| C11 | C12 | N1 | C9 | 2.8° | 24.1° |
| C11 | C12 | N1 | H15 | 117.8° | 118.9° |
| C11 | C12 | N1 | C8 | 176.3° | 155.8° |
| C12 | C11 | H1 | H2 | 122.1° | 124.0° |
| C12 | C11 | C10 | H13 | 153.8° | 153.9° |
| C12 | C11 | C10 | H14 | 84.5° | 82.9° |
| O1 | C13 | N2 | C14 | 0.5° | 0.0° |
| O1 | C13 | N2 | C12 | 179.4° | 180.0° |
| O1 | C13 | C12 | N1 | 39.8° | 29.2° |
| O1 | C13 | C12 | H15 | 163.3° | 151.6° |
| O1 | C13 | N2 | H23 | 179.5° | 180.0° |
| C10 | C9 | N1 | H21 | 119.0° | 119.4° |
| C10 | C9 | N1 | H22 | 119.0° | 119.4° |
| C10 | C9 | N1 | C12 | 18.4° | 1.1° |
| C10 | C9 | N1 | C8 | 162.6° | 178.9° |
| C9 | C10 | C11 | H1 | 153.9° | 153.6° |
| C9 | C10 | C11 | H2 | 84.6° | 82.6° |
| C9 | C10 | H13 | H14 | 122.4° | 123.2° |
| C10 | C9 | H21 | H22 | 123.0° | 121.1° |
| N2 | C14 | C15 | H3 | 120.7° | 120.0° |
| N2 | C14 | C15 | H4 | 120.7° | 120.0° |
| C14 | N2 | C13 | H23 | 180.0° | 180.0° |
| C14 | N2 | C13 | C12 | 178.9° | 180.0° |
| N2 | C14 | C15 | C16 | 113.2° | 90.1° |
| N2 | C14 | C15 | O2 | 69.8° | 90.1° |
| N2 | C14 | H3 | H4 | 117.9° | 120.0° |
| C15 | C14 | N2 | C13 | 110.1° | 180.0° |
| C14 | C15 | C16 | O2 | 177.2° | 179.9° |
| C14 | C15 | C16 | C17 | 176.9° | 180.0° |
| C14 | C15 | O2 | C18 | 177.3° | 179.8° |
| C15 | C14 | H3 | H4 | 117.9° | 120.0° |
| C14 | C15 | C16 | H5 | 3.1° | 0.1° |
| C15 | C14 | N2 | H23 | 69.9° | 0.0° |
| N2 | C13 | C12 | N1 | 140.7° | 150.7° |
| C13 | N2 | C14 | H3 | 129.2° | 60.0° |
| C13 | N2 | C14 | H4 | 10.6° | 60.0° |
| N2 | C13 | C12 | H15 | 17.3° | 28.3° |
| C13 | C12 | N1 | C9 | 122.0° | 142.9° |
| C13 | C12 | N1 | H15 | 123.0° | 122.3° |
| C13 | C12 | N1 | C8 | 57.1° | 37.0° |
| C13 | C12 | C11 | H1 | 98.1° | 86.2° |
| C13 | C12 | C11 | H2 | 23.3° | 37.8° |
| C12 | C13 | N2 | H23 | 1.1° | 0.0° |
| C9 | N1 | C12 | C8 | 179.1° | 180.0° |
| C9 | N1 | C8 | O | 178.4° | 175.3° |
| C9 | N1 | C8 | C | 0.2° | 4.7° |
| N1 | C9 | C10 | H13 | 151.3° | 140.6° |
| N1 | C9 | C10 | H14 | 87.1° | 96.2° |
| C9 | N1 | C12 | H15 | 115.0° | 94.7° |
| N1 | C9 | H21 | H22 | 123.0° | 121.1° |
| C12 | N1 | C8 | O | 0.5° | 4.7° |
| C12 | N1 | C8 | C | 179.1° | 175.4° |
| N1 | C12 | C11 | H1 | 142.2° | 155.1° |
| N1 | C12 | C11 | H2 | 96.3° | 81.0° |
| C12 | N1 | C9 | H21 | 100.6° | 120.5° |
| C12 | N1 | C9 | H22 | 137.4° | 118.4° |
| C15 | C16 | C17 | H5 | 180.0° | 179.8° |
| C16 | C15 | O2 | C18 | 0.4° | 0.3° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C16 | C15 | C14 | H3 | 126.1° | 149.9° |
| C16 | C15 | C14 | H4 | 7.5° | 29.9° |
| C15 | C16 | C17 | H6 | 179.9° | 179.9° |
| O2 | C15 | C16 | C17 | 0.3° | 0.1° |
| C15 | O2 | C18 | C17 | 0.3° | 0.4° |
| C15 | O2 | C18 | BR | 179.2° | 180.0° |
| O2 | C15 | C14 | H3 | 50.9° | 29.9° |
| O2 | C15 | C14 | H4 | 169.5° | 149.9° |
| O2 | C15 | C16 | H5 | 179.7° | 179.7° |
| N1 | C8 | O | C | 178.6° | 180.0° |
| N1 | C8 | C | N | 130.6° | 160.0° |
| N1 | C8 | C | C1 | 110.8° | 80.0° |
| N1 | C8 | C | H10 | 10.0° | 39.9° |
| C8 | N1 | C12 | H15 | 65.9° | 85.3° |
| C8 | N1 | C9 | H21 | 78.4° | 59.5° |
| C8 | N1 | C9 | H22 | 43.6° | 61.7° |
| C16 | C17 | C18 | O2 | 0.1° | 0.4° |
| C16 | C17 | C18 | H6 | 180.0° | 179.9° |
| C16 | C17 | C18 | BR | 179.2° | 180.0° |
| O2 | C18 | C17 | BR | 179.3° | 179.6° |
| O2 | C18 | C17 | H6 | 179.9° | 179.7° |
| O | C8 | C | N | 48.0° | 20.0° |
| O | C8 | C | C1 | 70.6° | 100.0° |
| O | C8 | C | H10 | 168.6° | 140.0° |
| C8 | C | N | C1 | 119.9° | 120.0° |
| C8 | C | N | H10 | 119.8° | 120.0° |
| C8 | C | C1 | H10 | 120.7° | 120.0° |
| C8 | C | C1 | C2 | 66.1° | 175.0° |
| C8 | C | N | H7 | 180.0° | 60.0° |
| C8 | C | N | H8 | 60.0° | 63.9° |
| C8 | C | C1 | H11 | 54.7° | 55.0° |
| C8 | C | C1 | H12 | 173.1° | 65.0° |
| C18 | C17 | C16 | H5 | 179.9° | 180.0° |
| N | C | C1 | H10 | 120.8° | 120.0° |
| N | C | C1 | C2 | 175.5° | 65.0° |
| C | N | H7 | H8 | 120.0° | 123.9° |
| N | C | C1 | H11 | 63.7° | 175.0° |
| N | C | C1 | H12 | 54.7° | 55.0° |
| C | C1 | C2 | C7 | 58.8° | 90.3° |
| C | C1 | C2 | H11 | 120.8° | 120.0° |
| C | C1 | C2 | H12 | 120.8° | 120.0° |
| C | C1 | C2 | C3 | 120.9° | 90.0° |
| C1 | C | N | H7 | 60.0° | 60.1° |
| C1 | C | N | H8 | 59.9° | 176.0° |
| C | C1 | H11 | H12 | 117.4° | 120.0° |
| BR | C18 | C17 | H6 | 0.8° | 0.1° |
| C6 | C7 | C2 | H20 | 180.0° | 179.3° |
| C7 | C6 | C5 | H19 | 180.0° | 179.7° |
| C6 | C7 | C2 | C1 | 179.6° | 179.7° |
| C6 | C7 | C2 | C3 | 0.2° | 0.7° |
| C7 | C6 | C5 | C4 | 0.3° | 0.3° |
| C7 | C6 | C5 | H18 | 179.7° | 179.7° |
| C2 | C7 | C6 | C5 | 0.3° | 0.7° |
| C7 | C2 | C1 | C3 | 179.8° | 179.7° |
| C7 | C2 | C3 | C4 | 0.5° | 0.3° |
| C7 | C2 | C1 | H11 | 179.7° | 149.7° |
| C7 | C2 | C1 | H12 | 62.0° | 29.7° |
| C7 | C2 | C3 | H16 | 179.5° | 179.7° |
| C2 | C7 | C6 | H19 | 179.8° | 179.7° |
| C6 | C5 | C4 | H18 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H17 | 180.0° | 180.0° |
| C5 | C6 | C7 | H20 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C2 | C1 | C | H10 | 54.7° | 55.0° |
| C2 | C1 | H11 | H12 | 117.4° | 119.9° |
| C1 | C2 | C3 | H16 | 0.7° | 0.0° |
| C1 | C2 | C7 | H20 | 0.4° | 0.3° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H16 | 180.0° | 180.0° |
| C3 | C2 | C1 | H11 | 0.1° | 30.0° |
| C3 | C2 | C1 | H12 | 118.2° | 150.0° |
| C2 | C3 | C4 | H17 | 179.5° | 180.0° |
| C3 | C2 | C7 | H20 | 179.8° | 180.0° |
| C5 | C4 | C3 | H17 | 180.0° | 180.0° |
| C5 | C4 | C3 | H16 | 179.5° | 180.0° |
| C4 | C5 | C6 | H19 | 179.7° | 180.0° |
| C3 | C4 | C5 | H18 | 179.9° | 180.0° |
| H1 | C11 | C10 | H13 | 86.9° | 88.0° |
| H1 | C11 | C10 | H14 | 34.7° | 35.2° |
| H1 | C11 | C12 | H15 | 23.8° | 36.1° |
| H2 | C11 | C10 | H13 | 34.5° | 35.8° |
| H2 | C11 | C10 | H14 | 156.2° | 159.0° |
| H2 | C11 | C12 | H15 | 145.3° | 160.0° |
| H3 | C14 | N2 | H23 | 50.8° | 120.0° |
| H4 | C14 | N2 | H23 | 169.4° | 120.0° |
| H5 | C16 | C17 | H6 | 0.1° | 0.1° |
| H7 | N | C | H10 | 60.2° | 180.0° |
| H8 | N | C | H10 | 179.8° | 56.1° |
| H10 | C | C1 | H11 | 175.5° | 65.0° |
| H10 | C | C1 | H12 | 66.2° | 175.0° |
| H13 | C10 | C9 | H21 | 32.3° | 21.2° |
| H13 | C10 | C9 | H22 | 89.8° | 100.0° |
| H14 | C10 | C9 | H21 | 154.0° | 144.3° |
| H14 | C10 | C9 | H22 | 31.9° | 23.2° |
| H16 | C3 | C4 | H17 | 0.5° | 0.0° |
| H17 | C4 | C5 | H18 | 0.1° | 0.0° |
| H18 | C5 | C6 | H19 | 0.3° | 0.0° |
| H19 | C6 | C7 | H20 | 0.2° | 0.3° |
