7CQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C13 | sing | 1.40Å | 1.36Å | |
| N12 | S02 | sing | 1.66Å | 1.70Å | |
| C13 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | N16 | sing | 1.40Å | 1.38Å | |
| C17 | N16 | sing | 1.47Å | 1.44Å | |
| C17 | C18 | sing | 1.54Å | 1.54Å | |
| C20 | N16 | sing | 1.34Å | 1.35Å | |
| C20 | C19 | sing | 1.51Å | 1.46Å | |
| C20 | O21 | doub | 1.21Å | 1.25Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| O01 | S02 | doub | 1.42Å | 1.59Å | |
| S02 | C03 | sing | 1.76Å | 1.75Å | |
| S02 | O25 | doub | 1.42Å | 1.58Å | |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | O05 | sing | 1.36Å | 1.36Å | |
| C04 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| O05 | C06 | sing | 1.43Å | 1.44Å | |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | BR1 | sing | 1.89Å | 1.84Å | |
| C09 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.55Å | 1.53Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N12 | S02 | 119.4° | 120.0° |
| N12 | C13 | C24 | 117.9° | 120.1° |
| N12 | C13 | C14 | 123.4° | 120.0° |
| C13 | N12 | H121 | 106.9° | 120.0° |
| N12 | S02 | O01 | 111.9° | 106.3° |
| N12 | S02 | C03 | 105.5° | 107.2° |
| N12 | S02 | O25 | 108.7° | 106.4° |
| S02 | N12 | H121 | 107.0° | 120.0° |
| C24 | C13 | C14 | 118.7° | 119.9° |
| C13 | C24 | C23 | 120.0° | 120.1° |
| C13 | C24 | H241 | 120.0° | 119.9° |
| C13 | C14 | C15 | 122.5° | 119.8° |
| C13 | C14 | H141 | 118.7° | 120.1° |
| C22 | C15 | C14 | 117.2° | 119.9° |
| C22 | C15 | N16 | 124.0° | 120.0° |
| C15 | C22 | C23 | 121.4° | 120.1° |
| C15 | C22 | H221 | 119.3° | 120.0° |
| C14 | C15 | N16 | 118.9° | 120.1° |
| C15 | C14 | H141 | 118.7° | 120.1° |
| C15 | N16 | C17 | 121.9° | 124.4° |
| C15 | N16 | C20 | 128.0° | 124.3° |
| N16 | C17 | C18 | 105.9° | 105.5° |
| C17 | N16 | C20 | 110.2° | 111.3° |
| N16 | C17 | H172 | 110.4° | 110.2° |
| N16 | C17 | H171 | 110.4° | 110.2° |
| C17 | C18 | C19 | 103.5° | 101.8° |
| C18 | C17 | H172 | 110.4° | 110.2° |
| C18 | C17 | H171 | 110.4° | 110.2° |
| C17 | C18 | H182 | 110.9° | 111.0° |
| C17 | C18 | H181 | 110.9° | 111.0° |
| N16 | C20 | C19 | 112.7° | 110.1° |
| N16 | C20 | O21 | 126.8° | 124.9° |
| C19 | C20 | O21 | 120.5° | 124.9° |
| C20 | C19 | C18 | 103.9° | 104.2° |
| C20 | C19 | H191 | 110.8° | 110.5° |
| C20 | C19 | H192 | 110.9° | 110.5° |
| C22 | C23 | C24 | 120.2° | 120.1° |
| C23 | C22 | H221 | 119.3° | 120.0° |
| C22 | C23 | H231 | 119.9° | 119.9° |
| C23 | C24 | H241 | 120.0° | 119.9° |
| C24 | C23 | H231 | 119.9° | 120.0° |
| O01 | S02 | C03 | 106.9° | 106.4° |
| O01 | S02 | O25 | 111.9° | 123.2° |
| C03 | S02 | O25 | 111.7° | 106.4° |
| S02 | C03 | C04 | 120.3° | 120.0° |
| S02 | C03 | C11 | 117.6° | 120.0° |
| C04 | C03 | C11 | 122.0° | 120.0° |
| C03 | C04 | O05 | 117.6° | 120.0° |
| C03 | C04 | C07 | 119.1° | 119.9° |
| C03 | C11 | C09 | 118.1° | 120.0° |
| C03 | C11 | H111 | 121.0° | 120.0° |
| O05 | C04 | C07 | 123.3° | 120.1° |
| C04 | O05 | C06 | 118.3° | 117.0° |
| C04 | C07 | C08 | 119.1° | 120.0° |
| C04 | C07 | H071 | 120.5° | 120.0° |
| O05 | C06 | H061 | 109.5° | 109.5° |
| O05 | C06 | H062 | 109.4° | 109.5° |
| O05 | C06 | H063 | 109.5° | 109.5° |
| C07 | C08 | C09 | 120.3° | 120.0° |
| C08 | C07 | H071 | 120.4° | 120.1° |
| C07 | C08 | H081 | 119.9° | 119.9° |
| C08 | C09 | BR1 | 120.1° | 119.9° |
| C08 | C09 | C11 | 121.4° | 120.1° |
| C09 | C08 | H081 | 119.9° | 120.0° |
| BR1 | C09 | C11 | 118.5° | 119.9° |
| C09 | C11 | H111 | 120.9° | 120.0° |
| C19 | C18 | H182 | 111.0° | 111.0° |
| C19 | C18 | H181 | 111.0° | 110.9° |
| C18 | C19 | H191 | 110.9° | 110.5° |
| C18 | C19 | H192 | 110.8° | 110.5° |
| H172 | C17 | H171 | 109.5° | 110.3° |
| H061 | C06 | H062 | 109.4° | 109.5° |
| H061 | C06 | H063 | 109.4° | 109.4° |
| H062 | C06 | H063 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 110.9° |
| H191 | C19 | H192 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N12 | S02 | H121 | 121.4° | 179.7° |
| N12 | C13 | C24 | C14 | 179.4° | 179.7° |
| N12 | C13 | C14 | C15 | 179.9° | 180.0° |
| N12 | C13 | C24 | C23 | 179.8° | 180.0° |
| C13 | N12 | S02 | O01 | 57.9° | 48.6° |
| C13 | N12 | S02 | C03 | 58.0° | 65.0° |
| C13 | N12 | S02 | O25 | 178.0° | 178.5° |
| N12 | C13 | C24 | H241 | 0.2° | 0.0° |
| N12 | C13 | C14 | H141 | 0.1° | 0.1° |
| S02 | N12 | C13 | C24 | 122.5° | 45.0° |
| S02 | N12 | C13 | C14 | 56.8° | 135.2° |
| N12 | S02 | O01 | C03 | 115.1° | 114.1° |
| N12 | S02 | O01 | O25 | 122.3° | 122.9° |
| N12 | S02 | C03 | O25 | 118.0° | 113.6° |
| N12 | S02 | C03 | C04 | 55.6° | 65.0° |
| N12 | S02 | C03 | C11 | 124.3° | 114.8° |
| C24 | C13 | C14 | C15 | 0.5° | 0.3° |
| C13 | C24 | C23 | C22 | 0.5° | 0.0° |
| C13 | C24 | C23 | H241 | 180.0° | 180.0° |
| C24 | C13 | N12 | H121 | 1.1° | 135.3° |
| C24 | C13 | C14 | H141 | 179.5° | 179.7° |
| C13 | C24 | C23 | H231 | 179.5° | 179.8° |
| C13 | C14 | C15 | C22 | 0.1° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | N16 | 179.8° | 179.8° |
| C14 | C13 | C24 | C23 | 0.8° | 0.3° |
| C14 | C13 | N12 | H121 | 178.2° | 44.4° |
| C14 | C13 | C24 | H241 | 179.2° | 179.7° |
| C22 | C15 | C14 | N16 | 179.7° | 179.8° |
| C22 | C15 | N16 | C17 | 171.2° | 5.8° |
| C22 | C15 | N16 | C20 | 9.5° | 174.3° |
| C15 | C22 | C23 | H221 | 180.0° | 179.7° |
| C15 | C22 | C23 | C24 | 0.1° | 0.2° |
| C22 | C15 | C14 | H141 | 180.0° | 179.9° |
| C15 | C22 | C23 | H231 | 179.9° | 179.9° |
| C14 | C15 | N16 | C17 | 9.1° | 174.0° |
| C14 | C15 | N16 | C20 | 170.2° | 6.0° |
| C14 | C15 | C22 | C23 | 0.4° | 0.3° |
| C14 | C15 | C22 | H221 | 179.6° | 180.0° |
| C15 | N16 | C17 | C20 | 179.4° | 180.0° |
| C15 | N16 | C17 | C18 | 168.0° | 163.0° |
| C15 | N16 | C20 | C19 | 179.7° | 179.6° |
| C15 | N16 | C20 | O21 | 0.0° | 0.4° |
| N16 | C15 | C22 | C23 | 180.0° | 180.0° |
| C15 | N16 | C17 | H172 | 48.5° | 78.0° |
| C15 | N16 | C17 | H171 | 72.6° | 44.0° |
| N16 | C15 | C22 | H221 | 0.1° | 0.3° |
| N16 | C15 | C14 | H141 | 0.2° | 0.3° |
| N16 | C17 | C18 | H172 | 119.4° | 119.0° |
| N16 | C17 | C18 | H171 | 119.4° | 119.0° |
| C17 | N16 | C20 | C19 | 0.4° | 0.4° |
| C17 | N16 | C20 | O21 | 179.4° | 179.6° |
| N16 | C17 | C18 | C19 | 19.1° | 25.4° |
| N16 | C17 | H172 | H171 | 121.7° | 122.0° |
| N16 | C17 | C18 | H182 | 100.0° | 143.5° |
| N16 | C17 | C18 | H181 | 138.1° | 92.7° |
| C18 | C17 | N16 | C20 | 12.7° | 17.0° |
| C17 | C18 | C19 | C20 | 18.4° | 24.8° |
| C17 | C18 | C19 | H182 | 119.0° | 118.1° |
| C17 | C18 | C19 | H181 | 119.0° | 118.1° |
| C18 | C17 | H172 | H171 | 121.7° | 122.0° |
| C17 | C18 | H182 | H181 | 122.8° | 123.9° |
| C17 | C18 | C19 | H191 | 100.7° | 143.5° |
| C17 | C18 | C19 | H192 | 137.5° | 93.9° |
| N16 | C20 | C19 | O21 | 179.8° | 180.0° |
| N16 | C20 | C19 | C18 | 12.0° | 16.2° |
| C20 | N16 | C17 | H172 | 132.1° | 102.0° |
| C20 | N16 | C17 | H171 | 106.8° | 136.0° |
| N16 | C20 | C19 | H191 | 107.1° | 135.0° |
| N16 | C20 | C19 | H192 | 131.1° | 102.4° |
| C20 | C19 | C18 | H191 | 119.1° | 118.7° |
| C20 | C19 | C18 | H192 | 119.1° | 118.7° |
| C20 | C19 | C18 | H182 | 100.7° | 142.9° |
| C20 | C19 | C18 | H181 | 137.4° | 93.3° |
| C20 | C19 | H191 | H192 | 122.6° | 122.6° |
| O21 | C20 | C19 | C18 | 168.2° | 163.7° |
| O21 | C20 | C19 | H191 | 72.7° | 45.0° |
| O21 | C20 | C19 | H192 | 49.1° | 77.6° |
| C22 | C23 | C24 | H231 | 180.0° | 179.8° |
| C22 | C23 | C24 | H241 | 179.5° | 180.0° |
| C24 | C23 | C22 | H221 | 179.9° | 179.9° |
| O01 | S02 | C03 | O25 | 122.7° | 133.0° |
| O01 | S02 | C03 | C04 | 174.9° | 48.5° |
| O01 | S02 | C03 | C11 | 5.0° | 131.7° |
| O01 | S02 | N12 | H121 | 179.3° | 131.8° |
| S02 | C03 | C04 | C11 | 179.8° | 179.8° |
| S02 | C03 | C04 | O05 | 0.4° | 0.0° |
| S02 | C03 | C04 | C07 | 179.9° | 180.0° |
| S02 | C03 | C11 | C09 | 179.2° | 179.8° |
| C03 | S02 | N12 | H121 | 63.4° | 114.7° |
| S02 | C03 | C11 | H111 | 0.8° | 0.1° |
| O25 | S02 | C03 | C04 | 62.4° | 178.5° |
| O25 | S02 | C03 | C11 | 117.7° | 1.2° |
| O25 | S02 | N12 | H121 | 56.6° | 1.1° |
| C03 | C04 | O05 | C07 | 179.8° | 180.0° |
| C03 | C04 | O05 | C06 | 168.7° | 180.0° |
| C03 | C04 | C07 | C08 | 0.0° | 0.0° |
| C04 | C03 | C11 | C09 | 1.0° | 0.5° |
| C03 | C04 | C07 | H071 | 180.0° | 180.0° |
| C04 | C03 | C11 | H111 | 179.0° | 179.7° |
| C11 | C03 | C04 | O05 | 179.5° | 179.8° |
| C11 | C03 | C04 | C07 | 0.3° | 0.2° |
| C03 | C11 | C09 | C08 | 1.3° | 0.5° |
| C03 | C11 | C09 | BR1 | 179.4° | 179.8° |
| C03 | C11 | C09 | H111 | 180.0° | 179.8° |
| O05 | C04 | C07 | C08 | 179.8° | 180.0° |
| C04 | O05 | C06 | H061 | 180.0° | 60.0° |
| C04 | O05 | C06 | H062 | 60.0° | 180.0° |
| C04 | O05 | C06 | H063 | 60.0° | 60.0° |
| O05 | C04 | C07 | H071 | 0.2° | 0.0° |
| C07 | C04 | O05 | C06 | 11.6° | 0.0° |
| C04 | C07 | C08 | H071 | 180.0° | 180.0° |
| C04 | C07 | C08 | C09 | 0.4° | 0.0° |
| C04 | C07 | C08 | H081 | 179.6° | 180.0° |
| O05 | C06 | H061 | H062 | 120.0° | 120.1° |
| O05 | C06 | H061 | H063 | 120.0° | 120.0° |
| O05 | C06 | H062 | H063 | 120.0° | 120.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | BR1 | 179.6° | 180.0° |
| C07 | C08 | C09 | C11 | 1.1° | 0.3° |
| C08 | C09 | BR1 | C11 | 179.3° | 179.7° |
| C09 | C08 | C07 | H071 | 179.7° | 180.0° |
| C08 | C09 | C11 | H111 | 178.7° | 179.7° |
| BR1 | C09 | C08 | H081 | 0.3° | 0.0° |
| BR1 | C09 | C11 | H111 | 0.7° | 0.0° |
| C11 | C09 | C08 | H081 | 178.9° | 179.7° |
| C19 | C18 | C17 | H172 | 138.5° | 93.6° |
| C19 | C18 | C17 | H171 | 100.3° | 144.4° |
| C19 | C18 | H182 | H181 | 122.8° | 123.8° |
| C18 | C19 | H191 | H192 | 122.6° | 122.6° |
| H172 | C17 | C18 | H182 | 19.5° | 24.5° |
| H172 | C17 | C18 | H181 | 102.4° | 148.3° |
| H171 | C17 | C18 | H182 | 140.6° | 97.5° |
| H171 | C17 | C18 | H181 | 18.7° | 26.3° |
| H221 | C22 | C23 | H231 | 0.1° | 0.2° |
| H241 | C24 | C23 | H231 | 0.5° | 0.2° |
| H061 | C06 | H062 | H063 | 120.0° | 119.9° |
| H071 | C07 | C08 | H081 | 0.3° | 0.0° |
| H182 | C18 | C19 | H191 | 140.2° | 98.4° |
| H182 | C18 | C19 | H192 | 18.4° | 24.2° |
| H181 | C18 | C19 | H191 | 18.3° | 25.4° |
| H181 | C18 | C19 | H192 | 103.5° | 148.0° |
