J5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C05 | sing | 1.51Å | 1.51Å | |
| C05 | C06 | doub | 1.36Å | 1.34Å | |
| C05 | C20 | sing | 1.41Å | 1.46Å | |
| C06 | C08 | sing | 1.46Å | 1.44Å | |
| C08 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| C09 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | N18 | sing | 1.38Å | 1.39Å | |
| N18 | C20 | sing | 1.34Å | 1.36Å | |
| C20 | O21 | doub | 1.22Å | 1.23Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C05 | C06 | 120.8° | 119.9° |
| C01 | C05 | C20 | 118.8° | 119.9° |
| C05 | C01 | H011 | 109.5° | 109.5° |
| C05 | C01 | H012 | 109.5° | 109.5° |
| C05 | C01 | H013 | 109.4° | 109.4° |
| C06 | C05 | C20 | 120.5° | 120.2° |
| C05 | C06 | C08 | 122.1° | 118.5° |
| C05 | C06 | H06 | 119.0° | 120.7° |
| C05 | C20 | N18 | 116.1° | 121.7° |
| C05 | C20 | O21 | 124.5° | 119.1° |
| C06 | C08 | C09 | 123.8° | 121.1° |
| C06 | C08 | C17 | 117.7° | 119.0° |
| C08 | C06 | H06 | 118.9° | 120.8° |
| C09 | C08 | C17 | 118.6° | 119.9° |
| C08 | C09 | C11 | 120.7° | 119.7° |
| C08 | C09 | H09 | 119.7° | 120.2° |
| C08 | C17 | C15 | 120.5° | 119.4° |
| C08 | C17 | N18 | 118.8° | 119.6° |
| C09 | C11 | C13 | 120.3° | 120.6° |
| C11 | C09 | H09 | 119.7° | 120.1° |
| C09 | C11 | H11 | 119.8° | 119.7° |
| C11 | C13 | C15 | 120.4° | 120.7° |
| C13 | C11 | H11 | 119.9° | 119.7° |
| C11 | C13 | H13 | 119.8° | 119.7° |
| C13 | C15 | C17 | 119.6° | 119.7° |
| C15 | C13 | H13 | 119.8° | 119.6° |
| C13 | C15 | H15 | 120.2° | 120.2° |
| C15 | C17 | N18 | 120.7° | 120.9° |
| C17 | C15 | H15 | 120.2° | 120.1° |
| C17 | N18 | C20 | 124.8° | 120.9° |
| C17 | N18 | H18 | 117.6° | 119.6° |
| N18 | C20 | O21 | 119.4° | 119.2° |
| C20 | N18 | H18 | 117.6° | 119.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C05 | C06 | C20 | 179.9° | 179.7° |
| C01 | C05 | C06 | C08 | 179.9° | 180.0° |
| C01 | C05 | C20 | N18 | 180.0° | 179.7° |
| C01 | C05 | C20 | O21 | 0.1° | 0.0° |
| C05 | C01 | H011 | H012 | 120.0° | 120.0° |
| C05 | C01 | H011 | H013 | 120.0° | 120.0° |
| C05 | C01 | H012 | H013 | 119.9° | 120.0° |
| C01 | C05 | C06 | H06 | 0.1° | 0.0° |
| C05 | C06 | C08 | H06 | 180.0° | 180.0° |
| C05 | C06 | C08 | C09 | 180.0° | 180.0° |
| C05 | C06 | C08 | C17 | 0.0° | 0.0° |
| C06 | C05 | C20 | N18 | 0.1° | 0.5° |
| C06 | C05 | C20 | O21 | 180.0° | 179.7° |
| C06 | C05 | C01 | H011 | 180.0° | 90.0° |
| C06 | C05 | C01 | H012 | 60.0° | 150.0° |
| C06 | C05 | C01 | H013 | 60.0° | 30.0° |
| C20 | C05 | C06 | C08 | 0.0° | 0.3° |
| C05 | C20 | N18 | C17 | 0.1° | 0.5° |
| C05 | C20 | N18 | O21 | 179.9° | 179.7° |
| C20 | C05 | C01 | H011 | 0.1° | 90.3° |
| C20 | C05 | C01 | H012 | 120.1° | 29.7° |
| C20 | C05 | C01 | H013 | 119.9° | 149.7° |
| C20 | C05 | C06 | H06 | 180.0° | 179.8° |
| C05 | C20 | N18 | H18 | 179.9° | 179.7° |
| C06 | C08 | C09 | C17 | 180.0° | 180.0° |
| C06 | C08 | C09 | C11 | 179.9° | 180.0° |
| C06 | C08 | C17 | C15 | 179.9° | 180.0° |
| C06 | C08 | C17 | N18 | 0.0° | 0.0° |
| C06 | C08 | C09 | H09 | 0.1° | 0.0° |
| C08 | C09 | C11 | H09 | 180.0° | 180.0° |
| C08 | C09 | C11 | C13 | 0.1° | 0.0° |
| C09 | C08 | C17 | C15 | 0.1° | 0.0° |
| C09 | C08 | C17 | N18 | 180.0° | 180.0° |
| C09 | C08 | C06 | H06 | 0.0° | 0.0° |
| C08 | C09 | C11 | H11 | 179.9° | 180.0° |
| C17 | C08 | C09 | C11 | 0.1° | 0.0° |
| C08 | C17 | C15 | C13 | 0.2° | 0.1° |
| C08 | C17 | C15 | N18 | 179.9° | 180.0° |
| C08 | C17 | N18 | C20 | 0.0° | 0.2° |
| C17 | C08 | C06 | H06 | 180.0° | 180.0° |
| C17 | C08 | C09 | H09 | 179.9° | 180.0° |
| C08 | C17 | C15 | H15 | 179.8° | 180.0° |
| C08 | C17 | N18 | H18 | 180.0° | 180.0° |
| C09 | C11 | C13 | H11 | 180.0° | 179.9° |
| C09 | C11 | C13 | C15 | 0.1° | 0.1° |
| C09 | C11 | C13 | H13 | 179.9° | 180.0° |
| C11 | C13 | C15 | H13 | 180.0° | 179.9° |
| C11 | C13 | C15 | C17 | 0.2° | 0.1° |
| C13 | C11 | C09 | H09 | 179.9° | 180.0° |
| C11 | C13 | C15 | H15 | 179.8° | 179.9° |
| C13 | C15 | C17 | H15 | 180.0° | 180.0° |
| C13 | C15 | C17 | N18 | 179.9° | 179.9° |
| C15 | C13 | C11 | H11 | 179.9° | 180.0° |
| C15 | C17 | N18 | C20 | 179.9° | 179.8° |
| C17 | C15 | C13 | H13 | 179.8° | 180.0° |
| C15 | C17 | N18 | H18 | 0.1° | 0.1° |
| C17 | N18 | C20 | H18 | 180.0° | 179.8° |
| C17 | N18 | C20 | O21 | 180.0° | 179.8° |
| N18 | C17 | C15 | H15 | 0.1° | 0.1° |
| O21 | C20 | N18 | H18 | 0.0° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H09 | C09 | C11 | H11 | 0.1° | 0.1° |
| H11 | C11 | C13 | H13 | 0.1° | 0.1° |
| H13 | C13 | C15 | H15 | 0.2° | 0.0° |
