7CJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.55Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.46Å | |
| C13 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | F21 | sing | 1.35Å | 1.29Å | |
| C22 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| O01 | S02 | doub | 1.42Å | 1.61Å | |
| S02 | N03 | sing | 1.66Å | 1.73Å | |
| S02 | C16 | sing | 1.76Å | 1.76Å | |
| S02 | O23 | doub | 1.42Å | 1.60Å | |
| N03 | C04 | sing | 1.40Å | 1.37Å | |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.38Å | |
| N07 | C08 | sing | 1.47Å | 1.46Å | |
| N07 | C11 | sing | 1.34Å | 1.37Å | |
| C08 | C09 | sing | 1.54Å | 1.54Å | |
| C11 | O12 | doub | 1.21Å | 1.24Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 104.3° | 104.2° |
| C10 | C09 | C08 | 105.8° | 101.8° |
| C09 | C10 | H102 | 110.8° | 110.5° |
| C09 | C10 | H101 | 110.7° | 110.5° |
| C10 | C09 | H091 | 110.4° | 111.0° |
| C10 | C09 | H092 | 110.4° | 111.0° |
| C10 | C11 | N07 | 113.3° | 110.1° |
| C10 | C11 | O12 | 119.6° | 125.0° |
| C11 | C10 | H102 | 110.8° | 110.4° |
| C11 | C10 | H101 | 110.7° | 110.5° |
| C06 | C13 | C14 | 120.7° | 120.1° |
| C13 | C06 | C05 | 117.8° | 119.9° |
| C13 | C06 | N07 | 124.4° | 120.0° |
| C06 | C13 | H131 | 119.6° | 119.9° |
| C13 | C14 | C15 | 119.8° | 120.1° |
| C14 | C13 | H131 | 119.6° | 120.0° |
| C13 | C14 | H141 | 120.1° | 119.9° |
| C04 | C15 | C14 | 120.7° | 120.1° |
| C15 | C04 | N03 | 125.2° | 120.1° |
| C15 | C04 | C05 | 118.2° | 119.9° |
| C04 | C15 | H151 | 119.6° | 120.0° |
| C14 | C15 | H151 | 119.7° | 120.0° |
| C15 | C14 | H141 | 120.1° | 119.9° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C17 | C16 | C22 | 121.3° | 120.1° |
| C17 | C16 | S02 | 120.1° | 119.9° |
| C16 | C17 | H171 | 120.1° | 120.0° |
| C17 | C18 | C19 | 119.2° | 120.1° |
| C18 | C17 | H171 | 120.2° | 120.0° |
| C17 | C18 | H181 | 120.4° | 120.0° |
| C22 | C20 | C19 | 121.5° | 120.0° |
| C22 | C20 | F21 | 117.5° | 120.0° |
| C20 | C22 | C16 | 118.5° | 120.0° |
| C20 | C22 | H221 | 120.7° | 120.0° |
| C19 | C20 | F21 | 121.1° | 120.0° |
| C20 | C19 | C18 | 119.9° | 119.9° |
| C20 | C19 | H191 | 120.1° | 120.0° |
| C22 | C16 | S02 | 118.6° | 120.0° |
| C16 | C22 | H221 | 120.8° | 120.0° |
| O01 | S02 | N03 | 108.0° | 106.4° |
| O01 | S02 | C16 | 109.6° | 106.4° |
| O01 | S02 | O23 | 112.7° | 123.1° |
| N03 | S02 | C16 | 107.3° | 107.2° |
| N03 | S02 | O23 | 111.0° | 106.4° |
| S02 | N03 | C04 | 125.0° | 120.0° |
| S02 | N03 | H031 | 105.4° | 120.0° |
| C16 | S02 | O23 | 108.2° | 106.4° |
| N03 | C04 | C05 | 116.6° | 120.0° |
| C04 | N03 | H031 | 105.5° | 120.0° |
| C04 | C05 | C06 | 122.8° | 119.9° |
| C04 | C05 | H051 | 118.6° | 120.1° |
| C05 | C06 | N07 | 117.8° | 120.1° |
| C06 | C05 | H051 | 118.6° | 120.1° |
| C06 | N07 | C08 | 122.2° | 124.4° |
| C06 | N07 | C11 | 127.2° | 124.3° |
| C08 | N07 | C11 | 110.5° | 111.3° |
| N07 | C08 | C09 | 106.0° | 105.5° |
| N07 | C08 | H081 | 110.4° | 110.2° |
| N07 | C08 | H082 | 110.3° | 110.2° |
| N07 | C11 | O12 | 127.2° | 124.9° |
| C09 | C08 | H081 | 110.3° | 110.3° |
| C09 | C08 | H082 | 110.3° | 110.3° |
| C08 | C09 | H091 | 110.4° | 111.0° |
| C08 | C09 | H092 | 110.4° | 111.0° |
| C19 | C18 | H181 | 120.4° | 120.0° |
| C18 | C19 | H191 | 120.1° | 120.0° |
| H102 | C10 | H101 | 109.5° | 110.5° |
| H081 | C08 | H082 | 109.5° | 110.3° |
| H091 | C09 | H092 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H102 | 119.2° | 118.7° |
| C09 | C10 | C11 | H101 | 119.2° | 118.7° |
| C10 | C09 | C08 | N07 | 2.1° | 25.4° |
| C09 | C10 | C11 | N07 | 0.9° | 16.3° |
| C10 | C09 | C08 | H091 | 119.4° | 118.1° |
| C10 | C09 | C08 | H092 | 119.4° | 118.1° |
| C09 | C10 | C11 | O12 | 178.5° | 163.7° |
| C09 | C10 | H102 | H101 | 122.4° | 122.7° |
| C10 | C09 | C08 | H081 | 121.5° | 93.5° |
| C10 | C09 | C08 | H082 | 117.4° | 144.4° |
| C10 | C09 | H091 | H092 | 121.7° | 123.8° |
| C10 | C11 | N07 | C06 | 179.9° | 179.6° |
| C10 | C11 | N07 | C08 | 0.4° | 0.4° |
| C10 | C11 | N07 | O12 | 179.4° | 180.0° |
| C11 | C10 | C09 | C08 | 1.8° | 24.8° |
| C11 | C10 | H102 | H101 | 122.4° | 122.6° |
| C11 | C10 | C09 | H091 | 121.2° | 93.3° |
| C11 | C10 | C09 | H092 | 117.7° | 142.9° |
| C06 | C13 | C14 | H131 | 180.0° | 179.7° |
| C06 | C13 | C14 | C15 | 0.6° | 0.0° |
| C13 | C06 | C05 | C04 | 0.2° | 0.0° |
| C13 | C06 | C05 | N07 | 179.0° | 180.0° |
| C13 | C06 | N07 | C08 | 175.4° | 5.7° |
| C13 | C06 | N07 | C11 | 5.0° | 174.3° |
| C13 | C06 | C05 | H051 | 179.7° | 180.0° |
| C06 | C13 | C14 | H141 | 179.4° | 179.9° |
| C13 | C14 | C15 | C04 | 0.5° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C14 | C13 | C06 | C05 | 0.3° | 0.0° |
| C14 | C13 | C06 | N07 | 179.1° | 180.0° |
| C13 | C14 | C15 | H151 | 179.5° | 180.0° |
| C04 | C15 | C14 | H151 | 180.0° | 180.0° |
| C15 | C04 | N03 | S02 | 123.2° | 45.0° |
| C15 | C04 | N03 | C05 | 177.3° | 180.0° |
| C15 | C04 | C05 | C06 | 0.4° | 0.0° |
| C15 | C04 | N03 | H031 | 114.8° | 135.0° |
| C15 | C04 | C05 | H051 | 179.6° | 180.0° |
| C04 | C15 | C14 | H141 | 179.5° | 179.9° |
| C14 | C15 | C04 | N03 | 177.3° | 180.0° |
| C14 | C15 | C04 | C05 | 0.0° | 0.0° |
| C15 | C14 | C13 | H131 | 179.4° | 179.7° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C17 | C16 | C22 | C20 | 0.4° | 0.1° |
| C17 | C16 | C22 | S02 | 179.5° | 180.0° |
| C17 | C16 | S02 | O01 | 177.3° | 23.6° |
| C17 | C16 | S02 | N03 | 60.3° | 90.0° |
| C17 | C16 | S02 | O23 | 59.5° | 156.5° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C22 | H221 | 179.6° | 180.0° |
| C16 | C17 | C18 | H181 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C18 | C17 | C16 | C22 | 0.2° | 0.0° |
| C18 | C17 | C16 | S02 | 179.7° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | H191 | 179.6° | 180.0° |
| C22 | C20 | C19 | F21 | 179.5° | 180.0° |
| C20 | C22 | C16 | H221 | 180.0° | 179.9° |
| C20 | C22 | C16 | S02 | 179.8° | 180.0° |
| C22 | C20 | C19 | C18 | 0.2° | 0.0° |
| C22 | C20 | C19 | H191 | 179.8° | 179.9° |
| C19 | C20 | C22 | C16 | 0.2° | 0.1° |
| C20 | C19 | C18 | H191 | 180.0° | 179.9° |
| C19 | C20 | C22 | H221 | 179.9° | 180.0° |
| C20 | C19 | C18 | H181 | 179.7° | 180.0° |
| F21 | C20 | C22 | C16 | 179.3° | 180.0° |
| F21 | C20 | C19 | C18 | 179.7° | 180.0° |
| F21 | C20 | C22 | H221 | 0.7° | 0.0° |
| F21 | C20 | C19 | H191 | 0.3° | 0.0° |
| C22 | C16 | S02 | O01 | 2.2° | 156.5° |
| C22 | C16 | S02 | N03 | 119.1° | 90.0° |
| C22 | C16 | S02 | O23 | 121.0° | 23.6° |
| C22 | C16 | C17 | H171 | 179.8° | 179.7° |
| O01 | S02 | N03 | C16 | 118.0° | 113.6° |
| O01 | S02 | N03 | O23 | 124.0° | 132.9° |
| O01 | S02 | C16 | O23 | 123.2° | 132.9° |
| O01 | S02 | N03 | C04 | 68.7° | 178.6° |
| O01 | S02 | N03 | H031 | 53.4° | 1.5° |
| N03 | S02 | C16 | O23 | 119.8° | 113.5° |
| S02 | N03 | C04 | H031 | 122.1° | 180.0° |
| S02 | N03 | C04 | C05 | 59.5° | 135.0° |
| C16 | S02 | N03 | C04 | 49.4° | 65.0° |
| S02 | C16 | C17 | H171 | 0.3° | 0.3° |
| S02 | C16 | C22 | H221 | 0.2° | 0.0° |
| C16 | S02 | N03 | H031 | 171.4° | 115.0° |
| O23 | S02 | N03 | C04 | 167.4° | 48.5° |
| O23 | S02 | N03 | H031 | 70.6° | 131.4° |
| N03 | C04 | C05 | C06 | 177.9° | 179.9° |
| N03 | C04 | C15 | H151 | 2.7° | 0.0° |
| N03 | C04 | C05 | H051 | 2.1° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 178.7° | 180.0° |
| C05 | C04 | C15 | H151 | 180.0° | 180.0° |
| C05 | C04 | N03 | H031 | 62.5° | 45.0° |
| C05 | C06 | N07 | C08 | 3.5° | 174.3° |
| C05 | C06 | N07 | C11 | 176.1° | 5.7° |
| C05 | C06 | C13 | H131 | 179.8° | 179.6° |
| C06 | N07 | C08 | C11 | 179.7° | 180.0° |
| C06 | N07 | C08 | C09 | 178.7° | 163.0° |
| C06 | N07 | C11 | O12 | 0.5° | 0.4° |
| N07 | C06 | C13 | H131 | 0.9° | 0.4° |
| N07 | C06 | C05 | H051 | 1.3° | 0.0° |
| C06 | N07 | C08 | H081 | 59.3° | 78.1° |
| C06 | N07 | C08 | H082 | 61.8° | 43.9° |
| N07 | C08 | C09 | H081 | 119.5° | 119.0° |
| N07 | C08 | C09 | H082 | 119.5° | 119.0° |
| C08 | N07 | C11 | O12 | 179.8° | 179.6° |
| N07 | C08 | H081 | H082 | 121.6° | 121.9° |
| N07 | C08 | C09 | H091 | 121.5° | 92.7° |
| N07 | C08 | C09 | H092 | 117.4° | 143.5° |
| C11 | N07 | C08 | C09 | 1.6° | 17.0° |
| N07 | C11 | C10 | H102 | 120.1° | 102.4° |
| N07 | C11 | C10 | H101 | 118.2° | 135.0° |
| C11 | N07 | C08 | H081 | 121.0° | 102.0° |
| C11 | N07 | C08 | H082 | 117.9° | 136.0° |
| C08 | C09 | C10 | H102 | 121.0° | 93.8° |
| C08 | C09 | C10 | H101 | 117.4° | 143.5° |
| C09 | C08 | H081 | H082 | 121.6° | 122.0° |
| C08 | C09 | H091 | H092 | 121.7° | 123.8° |
| O12 | C11 | C10 | H102 | 59.3° | 77.6° |
| O12 | C11 | C10 | H101 | 62.3° | 45.0° |
| C19 | C18 | C17 | H171 | 179.9° | 179.7° |
| H102 | C10 | C09 | H091 | 119.6° | 148.1° |
| H102 | C10 | C09 | H092 | 1.5° | 24.3° |
| H101 | C10 | C09 | H091 | 2.1° | 25.4° |
| H101 | C10 | C09 | H092 | 123.2° | 98.4° |
| H131 | C13 | C14 | H141 | 0.6° | 0.3° |
| H151 | C15 | C14 | H141 | 0.5° | 0.1° |
| H171 | C17 | C18 | H181 | 0.1° | 0.3° |
| H081 | C08 | C09 | H091 | 119.0° | 148.4° |
| H081 | C08 | C09 | H092 | 2.1° | 24.6° |
| H082 | C08 | C09 | H091 | 2.0° | 26.3° |
| H082 | C08 | C09 | H092 | 123.2° | 97.5° |
| H181 | C18 | C19 | H191 | 0.4° | 0.1° |
