HJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | C01 | sing | 1.51Å | 1.49Å | |
| C02 | C03 | doub | 1.31Å | 1.36Å | |
| C03 | C04 | sing | 1.51Å | 1.56Å | |
| C04 | C05 | sing | 1.53Å | 1.55Å | |
| C05 | C06 | sing | 1.51Å | 1.55Å | |
| C24 | C06 | sing | 1.51Å | 1.55Å | |
| C06 | C07 | doub | 1.31Å | 1.37Å | |
| C07 | C08 | sing | 1.51Å | 1.57Å | |
| C08 | O09 | sing | 1.43Å | 1.44Å | |
| O09 | C10 | sing | 1.36Å | 1.41Å | |
| C10 | C20 | doub | 1.39Å | 1.46Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.46Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.51Å | |
| C12 | C13 | doub | 1.36Å | 1.41Å | |
| C21 | C20 | sing | 1.47Å | 1.51Å | Aromatic |
| C21 | C22 | doub | 1.34Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | C17 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.45Å | |
| C22 | O23 | sing | 1.35Å | 1.40Å | Aromatic |
| C19 | O23 | sing | 1.35Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.45Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.46Å | Aromatic |
| C17 | O16 | sing | 1.35Å | 1.44Å | |
| C14 | O16 | sing | 1.34Å | 1.41Å | |
| C14 | O15 | doub | 1.22Å | 1.24Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C02 | C01 | 119.6° | 120.0° |
| C25 | C02 | C03 | 121.3° | 120.0° |
| C02 | C25 | H253 | 109.5° | 109.5° |
| C02 | C25 | H252 | 109.4° | 109.4° |
| C02 | C25 | H251 | 109.5° | 109.5° |
| C01 | C02 | C03 | 119.1° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C03 | C04 | 125.7° | 120.0° |
| C02 | C03 | H031 | 117.2° | 120.0° |
| C03 | C04 | C05 | 115.4° | 109.5° |
| C04 | C03 | H031 | 117.2° | 120.0° |
| C03 | C04 | H042 | 107.9° | 109.5° |
| C03 | C04 | H041 | 107.9° | 109.4° |
| C04 | C05 | C06 | 118.8° | 109.5° |
| C05 | C04 | H042 | 108.0° | 109.5° |
| C05 | C04 | H041 | 108.0° | 109.5° |
| C04 | C05 | H051 | 107.1° | 109.5° |
| C04 | C05 | H052 | 107.1° | 109.4° |
| C05 | C06 | C24 | 119.2° | 120.0° |
| C05 | C06 | C07 | 120.5° | 120.0° |
| C06 | C05 | H051 | 107.1° | 109.5° |
| C06 | C05 | H052 | 107.1° | 109.5° |
| C24 | C06 | C07 | 120.2° | 120.0° |
| C06 | C24 | H243 | 109.5° | 109.5° |
| C06 | C24 | H242 | 109.4° | 109.5° |
| C06 | C24 | H241 | 109.4° | 109.5° |
| C06 | C07 | C08 | 123.1° | 120.1° |
| C06 | C07 | H071 | 118.5° | 119.9° |
| C07 | C08 | O09 | 114.5° | 109.5° |
| C08 | C07 | H071 | 118.5° | 120.0° |
| C07 | C08 | H082 | 108.2° | 109.5° |
| C07 | C08 | H081 | 108.2° | 109.5° |
| C08 | O09 | C10 | 122.2° | 117.0° |
| O09 | C08 | H082 | 108.2° | 109.5° |
| O09 | C08 | H081 | 108.2° | 109.4° |
| O09 | C10 | C20 | 120.8° | 120.4° |
| O09 | C10 | C11 | 117.6° | 120.4° |
| C20 | C10 | C11 | 121.6° | 119.2° |
| C10 | C20 | C21 | 136.5° | 134.1° |
| C10 | C20 | C19 | 117.6° | 120.4° |
| C10 | C11 | C12 | 123.2° | 120.8° |
| C10 | C11 | C17 | 119.8° | 120.1° |
| C11 | C12 | C13 | 122.9° | 118.2° |
| C12 | C11 | C17 | 117.1° | 119.1° |
| C11 | C12 | H121 | 118.5° | 120.9° |
| C12 | C13 | C14 | 117.5° | 119.9° |
| C12 | C13 | H131 | 121.2° | 120.1° |
| C13 | C12 | H121 | 118.6° | 120.9° |
| C20 | C21 | C22 | 107.7° | 106.2° |
| C21 | C20 | C19 | 105.9° | 105.5° |
| C20 | C21 | H211 | 126.2° | 126.9° |
| C21 | C22 | O23 | 106.6° | 110.2° |
| C22 | C21 | H211 | 126.1° | 126.9° |
| C21 | C22 | H221 | 126.7° | 124.9° |
| C20 | C19 | O23 | 107.4° | 107.1° |
| C20 | C19 | C18 | 121.7° | 120.0° |
| C11 | C17 | C18 | 119.0° | 120.0° |
| C11 | C17 | O16 | 118.8° | 119.6° |
| C13 | C14 | O16 | 119.8° | 121.8° |
| C13 | C14 | O15 | 123.2° | 119.1° |
| C14 | C13 | H131 | 121.2° | 120.1° |
| C22 | O23 | C19 | 112.4° | 110.9° |
| O23 | C22 | H221 | 126.7° | 124.8° |
| O23 | C19 | C18 | 130.8° | 132.9° |
| C19 | C18 | C17 | 120.2° | 120.3° |
| C19 | C18 | H181 | 119.9° | 119.9° |
| C18 | C17 | O16 | 122.2° | 120.4° |
| C17 | C18 | H181 | 119.9° | 119.8° |
| C17 | O16 | C14 | 123.2° | 121.5° |
| O16 | C14 | O15 | 117.0° | 119.1° |
| H243 | C24 | H242 | 109.4° | 109.4° |
| H243 | C24 | H241 | 109.5° | 109.4° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.4° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.4° |
| H253 | C25 | H252 | 109.5° | 109.4° |
| H253 | C25 | H251 | 109.4° | 109.4° |
| H252 | C25 | H251 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C02 | C01 | C03 | 178.8° | 180.0° |
| C25 | C02 | C03 | C04 | 179.1° | 174.5° |
| C25 | C02 | C01 | H012 | 180.0° | 125.1° |
| C25 | C02 | C01 | H011 | 60.0° | 5.1° |
| C25 | C02 | C01 | H013 | 60.0° | 114.9° |
| C25 | C02 | C03 | H031 | 0.9° | 5.5° |
| C02 | C25 | H253 | H252 | 120.0° | 120.0° |
| C02 | C25 | H253 | H251 | 120.0° | 120.0° |
| C02 | C25 | H252 | H251 | 120.0° | 120.0° |
| C01 | C02 | C03 | C04 | 2.2° | 5.4° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C01 | C02 | C03 | H031 | 177.8° | 174.5° |
| C01 | C02 | C25 | H253 | 180.0° | 0.0° |
| C01 | C02 | C25 | H252 | 60.0° | 120.0° |
| C01 | C02 | C25 | H251 | 60.0° | 120.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 179.8° | 125.4° |
| C03 | C02 | C01 | H012 | 1.2° | 55.0° |
| C03 | C02 | C01 | H011 | 121.2° | 174.9° |
| C03 | C02 | C01 | H013 | 118.7° | 65.0° |
| C02 | C03 | C04 | H042 | 59.3° | 114.5° |
| C02 | C03 | C04 | H041 | 59.0° | 5.5° |
| C03 | C02 | C25 | H253 | 1.3° | 180.0° |
| C03 | C02 | C25 | H252 | 118.8° | 60.0° |
| C03 | C02 | C25 | H251 | 121.3° | 60.0° |
| C03 | C04 | C05 | H042 | 120.9° | 120.0° |
| C03 | C04 | C05 | H041 | 120.9° | 119.9° |
| C03 | C04 | C05 | C06 | 145.8° | 180.0° |
| C03 | C04 | H042 | H041 | 117.3° | 119.9° |
| C03 | C04 | C05 | H051 | 92.9° | 59.9° |
| C03 | C04 | C05 | H052 | 24.4° | 60.0° |
| C04 | C05 | C06 | H051 | 121.4° | 120.0° |
| C04 | C05 | C06 | H052 | 121.4° | 120.0° |
| C04 | C05 | C06 | C24 | 156.7° | 85.0° |
| C04 | C05 | C06 | C07 | 26.1° | 95.0° |
| C05 | C04 | C03 | H031 | 0.2° | 54.6° |
| C05 | C04 | H042 | H041 | 117.3° | 120.1° |
| C04 | C05 | H051 | H052 | 115.8° | 120.0° |
| C05 | C06 | C24 | C07 | 177.2° | 180.0° |
| C05 | C06 | C07 | C08 | 179.7° | 180.0° |
| C05 | C06 | C24 | H243 | 180.0° | 90.0° |
| C05 | C06 | C24 | H242 | 60.0° | 150.0° |
| C05 | C06 | C24 | H241 | 60.0° | 30.0° |
| C06 | C05 | C04 | H042 | 24.9° | 60.0° |
| C06 | C05 | C04 | H041 | 93.3° | 60.1° |
| C06 | C05 | H051 | H052 | 115.7° | 120.0° |
| C05 | C06 | C07 | H071 | 0.3° | 0.0° |
| C24 | C06 | C07 | C08 | 2.5° | 0.0° |
| C06 | C24 | H243 | H242 | 120.0° | 120.0° |
| C06 | C24 | H243 | H241 | 120.0° | 120.0° |
| C06 | C24 | H242 | H241 | 120.0° | 120.1° |
| C24 | C06 | C05 | H051 | 35.4° | 155.0° |
| C24 | C06 | C05 | H052 | 81.9° | 35.0° |
| C24 | C06 | C07 | H071 | 177.5° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | O09 | 143.0° | 135.0° |
| C07 | C06 | C24 | H243 | 2.8° | 90.0° |
| C07 | C06 | C24 | H242 | 122.8° | 30.0° |
| C07 | C06 | C24 | H241 | 117.2° | 150.0° |
| C07 | C06 | C05 | H051 | 147.4° | 25.0° |
| C07 | C06 | C05 | H052 | 95.3° | 145.0° |
| C06 | C07 | C08 | H082 | 22.2° | 105.0° |
| C06 | C07 | C08 | H081 | 96.3° | 15.0° |
| C07 | C08 | O09 | H082 | 120.8° | 120.0° |
| C07 | C08 | O09 | H081 | 120.7° | 120.0° |
| C07 | C08 | O09 | C10 | 159.0° | 180.0° |
| C07 | C08 | H082 | H081 | 117.7° | 120.0° |
| C08 | O09 | C10 | C20 | 22.6° | 90.0° |
| C08 | O09 | C10 | C11 | 158.7° | 90.3° |
| O09 | C08 | C07 | H071 | 37.1° | 45.0° |
| O09 | C08 | H082 | H081 | 117.7° | 120.0° |
| O09 | C10 | C20 | C11 | 178.6° | 179.7° |
| O09 | C10 | C11 | C12 | 0.8° | 0.3° |
| O09 | C10 | C20 | C21 | 1.4° | 0.3° |
| O09 | C10 | C20 | C19 | 179.6° | 179.7° |
| O09 | C10 | C11 | C17 | 179.3° | 179.7° |
| C10 | O09 | C08 | H082 | 80.3° | 60.0° |
| C10 | O09 | C08 | H081 | 38.2° | 60.0° |
| C20 | C10 | C11 | C12 | 179.4° | 180.0° |
| C10 | C20 | C21 | C19 | 179.1° | 180.0° |
| C10 | C20 | C21 | C22 | 179.0° | 180.0° |
| C20 | C10 | C11 | C17 | 0.7° | 0.0° |
| C10 | C20 | C19 | O23 | 179.4° | 180.0° |
| C10 | C20 | C19 | C18 | 0.6° | 0.0° |
| C10 | C20 | C21 | H211 | 1.0° | 0.0° |
| C10 | C11 | C12 | C17 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 177.3° | 180.0° |
| C11 | C10 | C20 | C21 | 180.0° | 180.0° |
| C11 | C10 | C20 | C19 | 1.0° | 0.0° |
| C10 | C11 | C17 | C18 | 0.1° | 0.0° |
| C10 | C11 | C17 | O16 | 179.8° | 180.0° |
| C10 | C11 | C12 | H121 | 2.7° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.9° | 0.0° |
| C12 | C11 | C17 | C18 | 179.9° | 180.0° |
| C12 | C11 | C17 | O16 | 0.3° | 0.0° |
| C11 | C12 | C13 | H131 | 179.1° | 180.0° |
| C13 | C12 | C11 | C17 | 2.6° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | O16 | 7.3° | 0.0° |
| C12 | C13 | C14 | O15 | 171.7° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | O23 | 0.2° | 0.1° |
| C21 | C20 | C19 | O23 | 0.1° | 0.0° |
| C21 | C20 | C19 | C18 | 179.9° | 180.0° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.1° |
| C21 | C22 | O23 | H221 | 180.0° | 180.0° |
| C21 | C22 | O23 | C19 | 0.3° | 0.1° |
| C20 | C19 | O23 | C22 | 0.2° | 0.0° |
| C20 | C19 | O23 | C18 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| C20 | C19 | C18 | H181 | 179.8° | 179.9° |
| C11 | C17 | C18 | C19 | 0.5° | 0.0° |
| C11 | C17 | C18 | O16 | 179.8° | 179.9° |
| C11 | C17 | O16 | C14 | 7.0° | 0.1° |
| C17 | C11 | C12 | H121 | 177.4° | 179.9° |
| C11 | C17 | C18 | H181 | 179.5° | 179.9° |
| C13 | C14 | O16 | C17 | 10.7° | 0.1° |
| C13 | C14 | O16 | O15 | 179.1° | 179.9° |
| C14 | C13 | C12 | H121 | 179.1° | 179.9° |
| C22 | O23 | C19 | C18 | 179.7° | 180.0° |
| O23 | C22 | C21 | H211 | 179.8° | 180.0° |
| O23 | C19 | C18 | C17 | 179.9° | 180.0° |
| C19 | O23 | C22 | H221 | 179.8° | 180.0° |
| O23 | C19 | C18 | H181 | 0.1° | 0.1° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | O16 | 179.4° | 180.0° |
| C18 | C17 | O16 | C14 | 173.2° | 180.0° |
| C17 | O16 | C14 | O15 | 168.4° | 180.0° |
| O16 | C17 | C18 | H181 | 0.6° | 0.0° |
| O16 | C14 | C13 | H131 | 172.7° | 179.9° |
| O15 | C14 | C13 | H131 | 8.3° | 0.0° |
| H131 | C13 | C12 | H121 | 0.8° | 0.1° |
| H211 | C21 | C22 | H221 | 0.2° | 0.0° |
| H243 | C24 | H242 | H241 | 120.0° | 119.9° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H031 | C03 | C04 | H042 | 120.7° | 65.4° |
| H031 | C03 | C04 | H041 | 121.0° | 174.6° |
| H042 | C04 | C05 | H051 | 146.3° | 180.0° |
| H042 | C04 | C05 | H052 | 96.4° | 60.0° |
| H041 | C04 | C05 | H051 | 28.0° | 60.0° |
| H041 | C04 | C05 | H052 | 145.3° | 180.0° |
| H071 | C07 | C08 | H082 | 157.8° | 75.0° |
| H071 | C07 | C08 | H081 | 83.7° | 165.0° |
| H253 | C25 | H252 | H251 | 120.0° | 120.0° |
