7XZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.35Å | |
| C2 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | O8 | sing | 1.35Å | 1.38Å | |
| C17 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| O8 | C16 | sing | 1.34Å | 1.36Å | |
| C5 | C6 | sing | 1.46Å | 1.45Å | |
| C16 | O7 | doub | 1.22Å | 1.21Å | |
| C16 | C8 | sing | 1.41Å | 1.44Å | |
| C6 | C8 | doub | 1.36Å | 1.38Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| O6 | C15 | doub | 1.21Å | 1.25Å | |
| C11 | O2 | doub | 1.21Å | 1.23Å | |
| C11 | N1 | sing | 1.35Å | 1.37Å | |
| O5 | C15 | sing | 1.34Å | 1.25Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| O4 | C13 | doub | 1.21Å | 1.25Å | |
| N1 | C14 | sing | 1.46Å | 1.47Å | |
| N1 | C12 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C13 | O3 | sing | 1.34Å | 1.25Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å | |
| O5 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.1° | 117.0° |
| O1 | C1 | H14 | 109.5° | 109.5° |
| O1 | C1 | H15 | 109.4° | 109.5° |
| O1 | C1 | H16 | 109.5° | 109.5° |
| O1 | C2 | C18 | 122.0° | 119.8° |
| O1 | C2 | C3 | 117.2° | 119.7° |
| C18 | C2 | C3 | 120.8° | 120.5° |
| C2 | C18 | C17 | 117.9° | 119.8° |
| C2 | C18 | H17 | 121.1° | 120.1° |
| C2 | C3 | C4 | 119.5° | 120.4° |
| C2 | C3 | H13 | 120.3° | 119.8° |
| C18 | C17 | O8 | 115.3° | 120.7° |
| C18 | C17 | C5 | 123.6° | 119.4° |
| C17 | C18 | H17 | 121.0° | 120.1° |
| C3 | C4 | C5 | 121.5° | 119.8° |
| C3 | C4 | H1 | 119.3° | 120.1° |
| C4 | C3 | H13 | 120.2° | 119.8° |
| O8 | C17 | C5 | 121.1° | 119.9° |
| C17 | O8 | C16 | 121.9° | 121.4° |
| C17 | C5 | C4 | 116.7° | 120.0° |
| C17 | C5 | C6 | 118.4° | 118.9° |
| C4 | C5 | C6 | 124.9° | 121.0° |
| C5 | C4 | H1 | 119.2° | 120.1° |
| O8 | C16 | O7 | 115.9° | 119.2° |
| O8 | C16 | C8 | 118.6° | 121.7° |
| C5 | C6 | C8 | 119.3° | 118.2° |
| C5 | C6 | C7 | 120.0° | 120.9° |
| O7 | C16 | C8 | 125.5° | 119.1° |
| C16 | C8 | C6 | 120.7° | 119.8° |
| C16 | C8 | C9 | 114.7° | 120.1° |
| C8 | C6 | C7 | 120.7° | 120.9° |
| C6 | C8 | C9 | 124.4° | 120.1° |
| C6 | C7 | H4 | 109.5° | 109.4° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C8 | C9 | C10 | 120.0° | 109.5° |
| C8 | C9 | H7 | 106.8° | 109.4° |
| C8 | C9 | H8 | 106.7° | 109.4° |
| C9 | C10 | C11 | 106.2° | 109.5° |
| C10 | C9 | H7 | 106.8° | 109.5° |
| C10 | C9 | H8 | 106.8° | 109.5° |
| C9 | C10 | H9 | 110.3° | 109.4° |
| C9 | C10 | H10 | 110.3° | 109.5° |
| C10 | C11 | O2 | 120.1° | 120.0° |
| C10 | C11 | N1 | 119.2° | 120.0° |
| C11 | C10 | H9 | 110.3° | 109.5° |
| C11 | C10 | H10 | 110.3° | 109.5° |
| O6 | C15 | O5 | 125.3° | 120.0° |
| O6 | C15 | C14 | 117.0° | 120.0° |
| O2 | C11 | N1 | 120.7° | 120.0° |
| C11 | N1 | C14 | 125.2° | 120.0° |
| C11 | N1 | C12 | 122.0° | 120.0° |
| O5 | C15 | C14 | 117.7° | 120.0° |
| C15 | O5 | H19 | 109.5° | 117.0° |
| C15 | C14 | N1 | 117.8° | 109.5° |
| C15 | C14 | H2 | 107.4° | 109.4° |
| C15 | C14 | H3 | 107.4° | 109.5° |
| O4 | C13 | C12 | 117.4° | 120.0° |
| O4 | C13 | O3 | 125.7° | 120.0° |
| C14 | N1 | C12 | 112.4° | 120.0° |
| N1 | C14 | H2 | 107.4° | 109.5° |
| N1 | C14 | H3 | 107.3° | 109.5° |
| N1 | C12 | C13 | 115.0° | 109.5° |
| N1 | C12 | H11 | 108.1° | 109.5° |
| N1 | C12 | H12 | 108.1° | 109.5° |
| C12 | C13 | O3 | 116.9° | 120.0° |
| C13 | C12 | H11 | 108.1° | 109.5° |
| C13 | C12 | H12 | 108.1° | 109.5° |
| C13 | O3 | H18 | 109.5° | 117.0° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.4° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.4° |
| H15 | C1 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C18 | 5.0° | 180.0° |
| C1 | O1 | C2 | C3 | 173.8° | 0.7° |
| O1 | C1 | H14 | H15 | 120.0° | 120.0° |
| O1 | C1 | H14 | H16 | 120.0° | 120.0° |
| O1 | C1 | H15 | H16 | 120.0° | 120.0° |
| O1 | C2 | C18 | C3 | 178.8° | 179.3° |
| O1 | C2 | C18 | C17 | 179.9° | 180.0° |
| O1 | C2 | C3 | C4 | 179.5° | 179.8° |
| O1 | C2 | C3 | H13 | 0.5° | 0.3° |
| C2 | O1 | C1 | H14 | 180.0° | 180.0° |
| C2 | O1 | C1 | H15 | 60.0° | 60.0° |
| C2 | O1 | C1 | H16 | 60.0° | 60.0° |
| O1 | C2 | C18 | H17 | 0.1° | 0.4° |
| C2 | C18 | C17 | H17 | 180.0° | 179.6° |
| C18 | C2 | C3 | C4 | 0.6° | 0.5° |
| C2 | C18 | C17 | O8 | 179.2° | 179.5° |
| C2 | C18 | C17 | C5 | 0.8° | 0.4° |
| C18 | C2 | C3 | H13 | 179.4° | 179.6° |
| C3 | C2 | C18 | C17 | 1.1° | 0.7° |
| C2 | C3 | C4 | H13 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | C18 | H17 | 178.9° | 179.7° |
| C18 | C17 | O8 | C5 | 180.0° | 179.9° |
| C18 | C17 | C5 | C4 | 0.0° | 0.1° |
| C18 | C17 | O8 | C16 | 179.8° | 180.0° |
| C18 | C17 | C5 | C6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C17 | 0.5° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.5° | 179.8° |
| O8 | C17 | C5 | C4 | 180.0° | 180.0° |
| O8 | C17 | C5 | C6 | 0.0° | 0.1° |
| C17 | O8 | C16 | O7 | 179.5° | 180.0° |
| C17 | O8 | C16 | C8 | 1.5° | 0.1° |
| O8 | C17 | C18 | H17 | 0.7° | 0.1° |
| C17 | C5 | C4 | C6 | 180.0° | 179.9° |
| C5 | C17 | O8 | C16 | 0.3° | 0.1° |
| C17 | C5 | C6 | C8 | 1.1° | 0.0° |
| C17 | C5 | C6 | C7 | 179.6° | 180.0° |
| C17 | C5 | C4 | H1 | 179.5° | 180.0° |
| C5 | C17 | C18 | H17 | 179.2° | 180.0° |
| C4 | C5 | C6 | C8 | 178.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.1° |
| C5 | C4 | C3 | H13 | 179.8° | 179.9° |
| O8 | C16 | O7 | C8 | 178.9° | 180.0° |
| O8 | C16 | C8 | C6 | 2.5° | 0.0° |
| O8 | C16 | C8 | C9 | 177.5° | 179.9° |
| C5 | C6 | C8 | C16 | 2.3° | 0.0° |
| C5 | C6 | C8 | C7 | 179.3° | 179.9° |
| C5 | C6 | C8 | C9 | 176.8° | 180.0° |
| C6 | C5 | C4 | H1 | 0.5° | 0.1° |
| C5 | C6 | C7 | H4 | 180.0° | 0.0° |
| C5 | C6 | C7 | H5 | 60.0° | 120.0° |
| C5 | C6 | C7 | H6 | 60.0° | 120.0° |
| O7 | C16 | C8 | C6 | 178.6° | 180.0° |
| O7 | C16 | C8 | C9 | 3.6° | 0.0° |
| C16 | C8 | C6 | C9 | 174.4° | 180.0° |
| C16 | C8 | C6 | C7 | 178.4° | 180.0° |
| C16 | C8 | C9 | C10 | 111.2° | 85.0° |
| C16 | C8 | C9 | H7 | 127.3° | 35.0° |
| C16 | C8 | C9 | H8 | 10.3° | 155.0° |
| C6 | C8 | C9 | C10 | 74.1° | 95.0° |
| C8 | C6 | C7 | H4 | 0.8° | 180.0° |
| C8 | C6 | C7 | H5 | 119.2° | 60.0° |
| C8 | C6 | C7 | H6 | 120.7° | 60.1° |
| C6 | C8 | C9 | H7 | 47.4° | 145.0° |
| C6 | C8 | C9 | H8 | 164.5° | 25.0° |
| C7 | C6 | C8 | C9 | 4.0° | 0.0° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H6 | 120.0° | 120.1° |
| C8 | C9 | C10 | H7 | 121.5° | 120.0° |
| C8 | C9 | C10 | H8 | 121.5° | 119.9° |
| C8 | C9 | C10 | C11 | 169.9° | 180.0° |
| C8 | C9 | H7 | H8 | 115.2° | 119.9° |
| C8 | C9 | C10 | H9 | 50.5° | 60.1° |
| C8 | C9 | C10 | H10 | 70.6° | 59.9° |
| C9 | C10 | C11 | H9 | 119.5° | 119.9° |
| C9 | C10 | C11 | H10 | 119.5° | 120.1° |
| C9 | C10 | C11 | O2 | 113.7° | 0.0° |
| C9 | C10 | C11 | N1 | 65.9° | 180.0° |
| C10 | C9 | H7 | H8 | 115.3° | 120.1° |
| C9 | C10 | H9 | H10 | 121.5° | 120.0° |
| C10 | C11 | O2 | N1 | 179.7° | 180.0° |
| C10 | C11 | N1 | C14 | 94.2° | 180.0° |
| C10 | C11 | N1 | C12 | 94.1° | 0.1° |
| C11 | C10 | C9 | H7 | 68.6° | 60.0° |
| C11 | C10 | C9 | H8 | 48.5° | 60.1° |
| C11 | C10 | H9 | H10 | 121.6° | 120.0° |
| O6 | C15 | O5 | C14 | 180.0° | 180.0° |
| O6 | C15 | C14 | N1 | 125.5° | 5.4° |
| O6 | C15 | C14 | H2 | 113.3° | 114.6° |
| O6 | C15 | C14 | H3 | 4.3° | 125.5° |
| O6 | C15 | O5 | H19 | 0.0° | 0.0° |
| O2 | C11 | N1 | C14 | 85.5° | 0.0° |
| O2 | C11 | N1 | C12 | 86.2° | 180.0° |
| O2 | C11 | C10 | H9 | 5.7° | 120.0° |
| O2 | C11 | C10 | H10 | 126.8° | 120.0° |
| C11 | N1 | C14 | C15 | 80.7° | 85.7° |
| C11 | N1 | C14 | C12 | 172.4° | 180.0° |
| C11 | N1 | C12 | C13 | 47.4° | 86.1° |
| C11 | N1 | C14 | H2 | 158.1° | 154.3° |
| C11 | N1 | C14 | H3 | 40.5° | 34.3° |
| N1 | C11 | C10 | H9 | 174.6° | 60.1° |
| N1 | C11 | C10 | H10 | 53.5° | 60.0° |
| C11 | N1 | C12 | H11 | 168.3° | 33.9° |
| C11 | N1 | C12 | H12 | 73.4° | 153.9° |
| O5 | C15 | C14 | N1 | 54.6° | 174.6° |
| O5 | C15 | C14 | H2 | 66.7° | 65.4° |
| O5 | C15 | C14 | H3 | 175.7° | 54.5° |
| C15 | C14 | N1 | H2 | 121.2° | 120.0° |
| C15 | C14 | N1 | H3 | 121.2° | 120.0° |
| C15 | C14 | N1 | C12 | 106.9° | 94.3° |
| C15 | C14 | H2 | H3 | 116.2° | 120.0° |
| C14 | C15 | O5 | H19 | 180.0° | 180.0° |
| O4 | C13 | C12 | N1 | 53.0° | 5.6° |
| O4 | C13 | C12 | O3 | 179.6° | 180.0° |
| O4 | C13 | C12 | H11 | 67.8° | 125.6° |
| O4 | C13 | C12 | H12 | 173.8° | 114.4° |
| O4 | C13 | O3 | H18 | 0.0° | 0.0° |
| C14 | N1 | C12 | C13 | 139.9° | 93.9° |
| N1 | C14 | H2 | H3 | 116.2° | 120.1° |
| C14 | N1 | C12 | H11 | 19.1° | 146.1° |
| C14 | N1 | C12 | H12 | 99.3° | 26.1° |
| N1 | C12 | C13 | H11 | 120.8° | 120.0° |
| N1 | C12 | C13 | H12 | 120.8° | 120.0° |
| N1 | C12 | C13 | O3 | 127.4° | 174.4° |
| C12 | N1 | C14 | H2 | 14.3° | 25.7° |
| C12 | N1 | C14 | H3 | 131.9° | 145.7° |
| N1 | C12 | H11 | H12 | 117.5° | 120.0° |
| C13 | C12 | H11 | H12 | 117.5° | 120.0° |
| C12 | C13 | O3 | H18 | 179.6° | 180.0° |
| O3 | C13 | C12 | H11 | 111.8° | 54.4° |
| O3 | C13 | C12 | H12 | 6.6° | 65.6° |
| H1 | C4 | C3 | H13 | 0.2° | 0.2° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H7 | C9 | C10 | H9 | 171.9° | 59.9° |
| H7 | C9 | C10 | H10 | 50.9° | 179.9° |
| H8 | C9 | C10 | H9 | 71.0° | 180.0° |
| H8 | C9 | C10 | H10 | 168.0° | 60.0° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
