ZJ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C17 | doub | 1.22Å | 1.26Å | |
| O02 | C17 | sing | 1.35Å | 1.25Å | |
| C17 | C15 | sing | 1.46Å | 1.52Å | |
| C12 | C06 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | doub | 1.37Å | 1.45Å | Aromatic |
| C16 | C13 | sing | 1.37Å | 1.58Å | Aromatic |
| C15 | S01 | sing | 1.76Å | 1.58Å | Aromatic |
| C13 | C07 | doub | 1.36Å | 1.44Å | Aromatic |
| S01 | C07 | sing | 1.76Å | 1.60Å | Aromatic |
| C07 | C04 | sing | 1.48Å | 1.49Å | |
| C06 | C04 | doub | 1.40Å | 1.51Å | Aromatic |
| C06 | C10 | sing | 1.38Å | 1.51Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.53Å | Aromatic |
| C10 | C08 | doub | 1.38Å | 1.51Å | Aromatic |
| C05 | C11 | sing | 1.51Å | 1.52Å | |
| C05 | C09 | doub | 1.38Å | 1.52Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.51Å | Aromatic |
| C08 | C14 | sing | 1.51Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| O02 | H3 | sing | 0.97Å | 0.95Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C17 | O02 | 121.5° | 120.0° |
| O03 | C17 | C15 | 118.2° | 119.9° |
| O02 | C17 | C15 | 120.2° | 120.0° |
| C17 | O02 | H3 | 109.5° | 114.0° |
| C17 | C15 | C16 | 119.7° | 125.2° |
| C17 | C15 | S01 | 130.1° | 125.1° |
| C12 | C06 | C04 | 120.1° | 120.1° |
| C12 | C06 | C10 | 118.8° | 120.1° |
| C06 | C12 | H8 | 109.5° | 109.4° |
| C06 | C12 | H9 | 109.5° | 109.5° |
| C06 | C12 | H10 | 109.4° | 109.5° |
| C15 | C16 | C13 | 108.4° | 114.7° |
| C16 | C15 | S01 | 110.2° | 109.6° |
| C15 | C16 | H14 | 125.8° | 122.6° |
| C16 | C13 | C07 | 108.1° | 114.8° |
| C16 | C13 | H2 | 125.9° | 122.6° |
| C13 | C16 | H14 | 125.8° | 122.6° |
| C15 | S01 | C07 | 102.9° | 91.1° |
| C13 | C07 | S01 | 110.3° | 109.7° |
| C13 | C07 | C04 | 121.2° | 125.1° |
| C07 | C13 | H2 | 126.0° | 122.6° |
| S01 | C07 | C04 | 128.5° | 125.2° |
| C07 | C04 | C06 | 121.9° | 120.2° |
| C07 | C04 | C05 | 118.6° | 120.1° |
| C04 | C06 | C10 | 121.1° | 119.9° |
| C06 | C04 | C05 | 119.5° | 119.7° |
| C06 | C10 | C08 | 119.6° | 120.1° |
| C06 | C10 | H1 | 120.2° | 119.9° |
| C04 | C05 | C11 | 122.5° | 120.1° |
| C04 | C05 | C09 | 119.0° | 119.9° |
| C10 | C08 | C09 | 120.0° | 120.3° |
| C10 | C08 | C14 | 119.7° | 119.8° |
| C08 | C10 | H1 | 120.2° | 120.0° |
| C11 | C05 | C09 | 118.5° | 120.0° |
| C05 | C11 | H5 | 109.5° | 109.5° |
| C05 | C11 | H6 | 109.5° | 109.5° |
| C05 | C11 | H7 | 109.5° | 109.4° |
| C05 | C09 | C08 | 120.8° | 120.1° |
| C05 | C09 | H4 | 119.6° | 120.0° |
| C09 | C08 | C14 | 120.2° | 119.9° |
| C08 | C09 | H4 | 119.6° | 119.9° |
| C08 | C14 | H11 | 109.5° | 109.4° |
| C08 | C14 | H12 | 109.5° | 109.5° |
| C08 | C14 | H13 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.4° | 109.5° |
| H5 | C11 | H7 | 109.4° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.4° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.4° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C17 | O02 | C15 | 177.7° | 180.0° |
| O03 | C17 | C15 | C16 | 13.2° | 0.3° |
| O03 | C17 | C15 | S01 | 165.7° | 180.0° |
| O03 | C17 | O02 | H3 | 0.0° | 0.0° |
| O02 | C17 | C15 | C16 | 169.0° | 179.7° |
| O02 | C17 | C15 | S01 | 12.1° | 0.0° |
| C17 | C15 | C16 | S01 | 179.1° | 179.7° |
| C17 | C15 | C16 | C13 | 178.4° | 179.9° |
| C17 | C15 | S01 | C07 | 177.9° | 180.0° |
| C15 | C17 | O02 | H3 | 177.7° | 180.0° |
| C17 | C15 | C16 | H14 | 1.6° | 0.3° |
| C12 | C06 | C04 | C07 | 1.0° | 0.2° |
| C12 | C06 | C04 | C10 | 179.6° | 180.0° |
| C12 | C06 | C04 | C05 | 179.9° | 179.5° |
| C12 | C06 | C10 | C08 | 179.0° | 180.0° |
| C12 | C06 | C10 | H1 | 1.0° | 0.3° |
| C06 | C12 | H8 | H9 | 120.0° | 120.0° |
| C06 | C12 | H8 | H10 | 120.0° | 120.0° |
| C06 | C12 | H9 | H10 | 119.9° | 120.0° |
| C15 | C16 | C13 | H14 | 180.0° | 179.8° |
| C15 | C16 | C13 | C07 | 0.0° | 0.0° |
| C16 | C15 | S01 | C07 | 1.1° | 0.3° |
| C15 | C16 | C13 | H2 | 180.0° | 179.8° |
| C13 | C16 | C15 | S01 | 0.7° | 0.2° |
| C16 | C13 | C07 | H2 | 180.0° | 179.7° |
| C16 | C13 | C07 | S01 | 0.8° | 0.3° |
| C16 | C13 | C07 | C04 | 178.9° | 179.8° |
| C15 | S01 | C07 | C13 | 1.1° | 0.4° |
| C15 | S01 | C07 | C04 | 178.5° | 179.7° |
| S01 | C15 | C16 | H14 | 179.3° | 180.0° |
| C13 | C07 | S01 | C04 | 179.7° | 179.9° |
| C13 | C07 | C04 | C06 | 106.5° | 64.2° |
| C13 | C07 | C04 | C05 | 74.5° | 115.0° |
| C07 | C13 | C16 | H14 | 180.0° | 179.7° |
| S01 | C07 | C04 | C06 | 73.8° | 115.7° |
| S01 | C07 | C04 | C05 | 105.1° | 65.0° |
| S01 | C07 | C13 | H2 | 179.2° | 180.0° |
| C07 | C04 | C06 | C05 | 178.9° | 179.3° |
| C07 | C04 | C06 | C10 | 178.6° | 179.7° |
| C07 | C04 | C05 | C11 | 0.0° | 0.8° |
| C07 | C04 | C05 | C09 | 178.3° | 180.0° |
| C04 | C07 | C13 | H2 | 1.1° | 0.0° |
| C04 | C06 | C10 | C08 | 0.6° | 0.0° |
| C06 | C04 | C05 | C11 | 179.0° | 180.0° |
| C06 | C04 | C05 | C09 | 0.7° | 0.7° |
| C04 | C06 | C10 | H1 | 179.4° | 179.7° |
| C04 | C06 | C12 | H8 | 89.8° | 90.0° |
| C04 | C06 | C12 | H9 | 150.1° | 150.0° |
| C04 | C06 | C12 | H10 | 30.2° | 30.0° |
| C10 | C06 | C04 | C05 | 0.3° | 0.5° |
| C06 | C10 | C08 | H1 | 180.0° | 179.7° |
| C06 | C10 | C08 | C09 | 1.1° | 0.3° |
| C06 | C10 | C08 | C14 | 179.3° | 179.7° |
| C10 | C06 | C12 | H8 | 89.8° | 90.0° |
| C10 | C06 | C12 | H9 | 30.2° | 30.0° |
| C10 | C06 | C12 | H10 | 150.1° | 150.0° |
| C04 | C05 | C11 | C09 | 178.3° | 179.2° |
| C04 | C05 | C09 | C08 | 0.2° | 0.5° |
| C04 | C05 | C09 | H4 | 179.8° | 180.0° |
| C04 | C05 | C11 | H5 | 90.9° | 89.9° |
| C04 | C05 | C11 | H6 | 149.1° | 150.0° |
| C04 | C05 | C11 | H7 | 29.1° | 30.0° |
| C10 | C08 | C09 | C05 | 0.6° | 0.0° |
| C10 | C08 | C09 | C14 | 178.2° | 180.0° |
| C10 | C08 | C09 | H4 | 179.4° | 179.5° |
| C10 | C08 | C14 | H11 | 90.9° | 90.0° |
| C10 | C08 | C14 | H12 | 149.1° | 150.0° |
| C10 | C08 | C14 | H13 | 29.1° | 30.0° |
| C11 | C05 | C09 | C08 | 178.6° | 179.7° |
| C11 | C05 | C09 | H4 | 1.4° | 0.8° |
| C05 | C11 | H5 | H6 | 120.0° | 120.1° |
| C05 | C11 | H5 | H7 | 120.0° | 120.0° |
| C05 | C11 | H6 | H7 | 120.0° | 120.0° |
| C05 | C09 | C08 | H4 | 180.0° | 179.5° |
| C05 | C09 | C08 | C14 | 178.8° | 179.9° |
| C09 | C05 | C11 | H5 | 90.8° | 89.3° |
| C09 | C05 | C11 | H6 | 29.2° | 30.8° |
| C09 | C05 | C11 | H7 | 149.2° | 150.7° |
| C09 | C08 | C10 | H1 | 178.9° | 179.9° |
| C09 | C08 | C14 | H11 | 90.9° | 90.0° |
| C09 | C08 | C14 | H12 | 29.1° | 29.9° |
| C09 | C08 | C14 | H13 | 149.1° | 150.0° |
| C14 | C08 | C10 | H1 | 0.7° | 0.0° |
| C14 | C08 | C09 | H4 | 1.2° | 0.5° |
| C08 | C14 | H11 | H12 | 120.0° | 120.0° |
| C08 | C14 | H11 | H13 | 120.0° | 120.0° |
| C08 | C14 | H12 | H13 | 120.0° | 120.1° |
| H2 | C13 | C16 | H14 | 0.0° | 0.0° |
| H5 | C11 | H6 | H7 | 119.9° | 120.0° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
| H11 | C14 | H12 | H13 | 119.9° | 120.0° |
