7CG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.55Å | 1.54Å | |
| C17 | C18 | sing | 1.55Å | 1.54Å | |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| O01 | S02 | doub | 1.42Å | 1.61Å | |
| S02 | C03 | sing | 1.76Å | 1.77Å | |
| S02 | N11 | sing | 1.66Å | 1.72Å | |
| S02 | O24 | doub | 1.42Å | 1.61Å | |
| C03 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
| C04 | BR1 | sing | 1.89Å | 1.85Å | |
| C04 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | BR2 | sing | 1.89Å | 1.82Å | |
| N11 | C12 | sing | 1.40Å | 1.36Å | |
| C12 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N15 | sing | 1.40Å | 1.38Å | |
| N15 | C16 | sing | 1.47Å | 1.44Å | |
| N15 | C19 | sing | 1.34Å | 1.36Å | |
| C18 | C19 | sing | 1.51Å | 1.47Å | |
| C19 | O20 | doub | 1.21Å | 1.25Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | 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) |
| C03 | C10 | C08 | 118.9° | 120.0° |
| C10 | C03 | S02 | 116.0° | 120.0° |
| C10 | C03 | C04 | 117.7° | 120.0° |
| C03 | C10 | H101 | 120.6° | 120.0° |
| C10 | C08 | C07 | 124.2° | 120.0° |
| C10 | C08 | BR2 | 115.7° | 120.0° |
| C08 | C10 | H101 | 120.5° | 120.0° |
| C12 | C13 | C14 | 122.6° | 119.9° |
| C13 | C12 | N11 | 123.0° | 120.1° |
| C13 | C12 | C23 | 118.5° | 119.9° |
| C12 | C13 | H131 | 118.7° | 120.0° |
| C13 | C14 | C21 | 118.1° | 119.9° |
| C13 | C14 | N15 | 117.4° | 120.0° |
| C14 | C13 | H131 | 118.7° | 120.1° |
| C16 | C17 | C18 | 104.6° | 101.8° |
| C17 | C16 | N15 | 106.1° | 105.4° |
| C16 | C17 | H171 | 110.7° | 111.0° |
| C16 | C17 | H172 | 110.7° | 110.9° |
| C17 | C16 | H161 | 110.3° | 110.3° |
| C17 | C16 | H162 | 110.3° | 110.2° |
| C17 | C18 | C19 | 103.6° | 104.2° |
| C18 | C17 | H171 | 110.7° | 111.0° |
| C18 | C17 | H172 | 110.7° | 111.0° |
| C17 | C18 | H182 | 110.9° | 110.5° |
| C17 | C18 | H181 | 110.9° | 110.5° |
| C22 | C21 | C14 | 120.3° | 120.1° |
| C21 | C22 | C23 | 120.0° | 120.1° |
| C22 | C21 | H211 | 119.8° | 120.0° |
| C21 | C22 | H221 | 120.0° | 119.9° |
| C21 | C14 | N15 | 124.5° | 120.0° |
| C14 | C21 | H211 | 119.8° | 120.0° |
| C22 | C23 | C12 | 120.4° | 120.1° |
| C23 | C22 | H221 | 120.0° | 120.0° |
| C22 | C23 | H231 | 119.8° | 119.9° |
| O01 | S02 | C03 | 108.9° | 106.4° |
| O01 | S02 | N11 | 109.6° | 106.4° |
| O01 | S02 | O24 | 110.8° | 123.2° |
| C03 | S02 | N11 | 105.1° | 107.2° |
| C03 | S02 | O24 | 112.6° | 106.4° |
| S02 | C03 | C04 | 126.3° | 120.0° |
| N11 | S02 | O24 | 109.7° | 106.4° |
| S02 | N11 | C12 | 119.6° | 120.0° |
| S02 | N11 | H111 | 106.9° | 120.0° |
| C03 | C04 | BR1 | 123.8° | 120.0° |
| C03 | C04 | C06 | 122.4° | 120.0° |
| BR1 | C04 | C06 | 113.8° | 120.0° |
| C04 | C06 | C07 | 119.0° | 120.0° |
| C04 | C06 | H061 | 120.5° | 120.0° |
| C06 | C07 | C08 | 117.7° | 120.0° |
| C07 | C06 | H061 | 120.5° | 120.0° |
| C06 | C07 | H071 | 121.2° | 120.0° |
| C07 | C08 | BR2 | 120.1° | 120.0° |
| C08 | C07 | H071 | 121.1° | 120.0° |
| N11 | C12 | C23 | 118.5° | 120.0° |
| C12 | N11 | H111 | 106.9° | 120.0° |
| C12 | C23 | H231 | 119.8° | 120.0° |
| C14 | N15 | C16 | 121.5° | 124.3° |
| C14 | N15 | C19 | 127.3° | 124.3° |
| C16 | N15 | C19 | 111.1° | 111.4° |
| N15 | C16 | H161 | 110.3° | 110.3° |
| N15 | C16 | H162 | 110.3° | 110.2° |
| N15 | C19 | C18 | 112.8° | 110.1° |
| N15 | C19 | O20 | 126.0° | 125.0° |
| C18 | C19 | O20 | 121.2° | 124.9° |
| C19 | C18 | H182 | 110.9° | 110.5° |
| C19 | C18 | H181 | 110.9° | 110.5° |
| H171 | C17 | H172 | 109.5° | 110.9° |
| H161 | C16 | H162 | 109.5° | 110.3° |
| H182 | C18 | H181 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C10 | C08 | H101 | 180.0° | 179.7° |
| C10 | C03 | S02 | O01 | 7.0° | 131.0° |
| C10 | C03 | S02 | C04 | 178.4° | 180.0° |
| C10 | C03 | S02 | N11 | 124.3° | 115.5° |
| C10 | C03 | S02 | O24 | 116.4° | 1.9° |
| C10 | C03 | C04 | BR1 | 179.2° | 180.0° |
| C10 | C03 | C04 | C06 | 1.3° | 0.0° |
| C03 | C10 | C08 | C07 | 1.4° | 0.0° |
| C03 | C10 | C08 | BR2 | 178.7° | 180.0° |
| C08 | C10 | C03 | S02 | 179.6° | 180.0° |
| C08 | C10 | C03 | C04 | 1.8° | 0.0° |
| C10 | C08 | C07 | C06 | 0.2° | 0.0° |
| C10 | C08 | C07 | BR2 | 179.9° | 179.9° |
| C10 | C08 | C07 | H071 | 179.8° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C21 | 0.3° | 0.0° |
| C13 | C12 | C23 | C22 | 1.4° | 0.0° |
| C13 | C12 | N11 | S02 | 51.8° | 134.2° |
| C13 | C12 | N11 | C23 | 178.4° | 180.0° |
| C12 | C13 | C14 | N15 | 179.2° | 180.0° |
| C13 | C12 | N11 | H111 | 69.6° | 45.8° |
| C13 | C12 | C23 | H231 | 178.6° | 180.0° |
| C13 | C14 | C21 | C22 | 0.8° | 0.0° |
| C13 | C14 | C21 | N15 | 179.4° | 180.0° |
| C14 | C13 | C12 | N11 | 179.8° | 180.0° |
| C14 | C13 | C12 | C23 | 1.4° | 0.0° |
| C13 | C14 | N15 | C16 | 5.1° | 5.7° |
| C13 | C14 | N15 | C19 | 173.4° | 174.3° |
| C13 | C14 | C21 | H211 | 179.2° | 180.0° |
| C16 | C17 | C18 | H171 | 119.2° | 118.2° |
| C16 | C17 | C18 | H172 | 119.2° | 118.1° |
| C17 | C16 | N15 | C14 | 172.6° | 163.0° |
| C17 | C16 | N15 | H161 | 119.5° | 119.0° |
| C17 | C16 | N15 | H162 | 119.5° | 118.9° |
| C17 | C16 | N15 | C19 | 8.7° | 16.9° |
| C16 | C17 | C18 | C19 | 12.3° | 24.8° |
| C16 | C17 | H171 | H172 | 122.3° | 123.8° |
| C17 | C16 | H161 | H162 | 121.6° | 122.0° |
| C16 | C17 | C18 | H182 | 131.4° | 93.9° |
| C16 | C17 | C18 | H181 | 106.7° | 143.5° |
| C18 | C17 | C16 | N15 | 13.0° | 25.4° |
| C17 | C18 | C19 | N15 | 7.9° | 16.3° |
| C17 | C18 | C19 | H182 | 119.0° | 118.7° |
| C17 | C18 | C19 | H181 | 119.1° | 118.7° |
| C17 | C18 | C19 | O20 | 172.2° | 163.8° |
| C18 | C17 | H171 | H172 | 122.3° | 123.8° |
| C18 | C17 | C16 | H161 | 106.5° | 144.4° |
| C18 | C17 | C16 | H162 | 132.4° | 93.6° |
| C17 | C18 | H182 | H181 | 122.7° | 122.7° |
| C22 | C21 | C14 | H211 | 180.0° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C12 | 0.4° | 0.0° |
| C22 | C21 | C14 | N15 | 179.7° | 179.9° |
| C21 | C22 | C23 | H231 | 179.6° | 180.0° |
| C14 | C21 | C22 | C23 | 0.7° | 0.0° |
| C21 | C14 | N15 | C16 | 175.4° | 174.3° |
| C21 | C14 | N15 | C19 | 6.1° | 5.8° |
| C21 | C14 | C13 | H131 | 179.7° | 179.7° |
| C14 | C21 | C22 | H221 | 179.2° | 180.0° |
| C22 | C23 | C12 | N11 | 179.9° | 180.0° |
| C22 | C23 | C12 | H231 | 180.0° | 180.0° |
| C23 | C22 | C21 | H211 | 179.2° | 180.0° |
| O01 | S02 | C03 | N11 | 117.3° | 113.6° |
| O01 | S02 | C03 | O24 | 123.3° | 132.9° |
| O01 | S02 | N11 | O24 | 121.9° | 133.0° |
| O01 | S02 | C03 | C04 | 171.4° | 49.0° |
| O01 | S02 | N11 | C12 | 54.1° | 175.1° |
| O01 | S02 | N11 | H111 | 67.4° | 4.9° |
| C03 | S02 | N11 | O24 | 121.2° | 113.5° |
| S02 | C03 | C04 | BR1 | 0.8° | 0.0° |
| S02 | C03 | C04 | C06 | 179.6° | 180.0° |
| C03 | S02 | N11 | C12 | 62.8° | 61.6° |
| S02 | C03 | C10 | H101 | 0.4° | 0.3° |
| C03 | S02 | N11 | H111 | 175.7° | 118.4° |
| N11 | S02 | C03 | C04 | 54.0° | 64.5° |
| S02 | N11 | C12 | H111 | 121.4° | 180.0° |
| S02 | N11 | C12 | C23 | 126.6° | 45.7° |
| O24 | S02 | C03 | C04 | 65.3° | 178.1° |
| O24 | S02 | N11 | C12 | 175.9° | 51.9° |
| O24 | S02 | N11 | H111 | 54.5° | 128.1° |
| C03 | C04 | BR1 | C06 | 179.6° | 180.0° |
| C03 | C04 | C06 | C07 | 0.1° | 0.0° |
| C04 | C03 | C10 | H101 | 178.1° | 179.7° |
| C03 | C04 | C06 | H061 | 179.9° | 180.0° |
| BR1 | C04 | C06 | C07 | 179.7° | 180.0° |
| BR1 | C04 | C06 | H061 | 0.3° | 0.0° |
| C04 | C06 | C07 | H061 | 180.0° | 180.0° |
| C04 | C06 | C07 | C08 | 0.5° | 0.0° |
| C04 | C06 | C07 | H071 | 179.6° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | BR2 | 179.9° | 180.0° |
| C07 | C08 | C10 | H101 | 178.6° | 179.7° |
| C08 | C07 | C06 | H061 | 179.5° | 180.0° |
| BR2 | C08 | C10 | H101 | 1.3° | 0.2° |
| BR2 | C08 | C07 | H071 | 0.1° | 0.0° |
| N11 | C12 | C13 | H131 | 0.2° | 0.2° |
| N11 | C12 | C23 | H231 | 0.1° | 0.1° |
| C23 | C12 | C13 | H131 | 178.6° | 179.7° |
| C12 | C23 | C22 | H221 | 179.6° | 180.0° |
| C23 | C12 | N11 | H111 | 112.0° | 134.3° |
| C14 | N15 | C16 | C19 | 178.7° | 179.9° |
| C14 | N15 | C19 | C18 | 179.1° | 179.6° |
| C14 | N15 | C19 | O20 | 0.7° | 0.5° |
| N15 | C14 | C13 | H131 | 0.8° | 0.2° |
| N15 | C14 | C21 | H211 | 0.3° | 0.0° |
| C14 | N15 | C16 | H161 | 68.0° | 44.0° |
| C14 | N15 | C16 | H162 | 53.1° | 78.1° |
| C16 | N15 | C19 | C18 | 0.5° | 0.4° |
| C16 | N15 | C19 | O20 | 179.4° | 179.6° |
| N15 | C16 | C17 | H171 | 106.2° | 143.5° |
| N15 | C16 | C17 | H172 | 132.2° | 92.7° |
| N15 | C16 | H161 | H162 | 121.5° | 122.0° |
| N15 | C19 | C18 | O20 | 179.8° | 180.0° |
| C19 | N15 | C16 | H161 | 110.8° | 136.0° |
| C19 | N15 | C16 | H162 | 128.2° | 102.0° |
| N15 | C19 | C18 | H182 | 127.0° | 102.4° |
| N15 | C19 | C18 | H181 | 111.2° | 135.0° |
| C19 | C18 | C17 | H171 | 106.9° | 143.0° |
| C19 | C18 | C17 | H172 | 131.6° | 93.3° |
| C19 | C18 | H182 | H181 | 122.7° | 122.6° |
| O20 | C19 | C18 | H182 | 53.2° | 77.5° |
| O20 | C19 | C18 | H181 | 68.7° | 45.1° |
| H171 | C17 | C16 | H161 | 134.3° | 97.4° |
| H171 | C17 | C16 | H162 | 13.2° | 24.6° |
| H171 | C17 | C18 | H182 | 12.2° | 24.3° |
| H171 | C17 | C18 | H181 | 134.0° | 98.4° |
| H172 | C17 | C16 | H161 | 12.7° | 26.3° |
| H172 | C17 | C16 | H162 | 108.3° | 148.3° |
| H172 | C17 | C18 | H182 | 109.4° | 148.0° |
| H172 | C17 | C18 | H181 | 12.5° | 25.4° |
| H211 | C21 | C22 | H221 | 0.8° | 0.1° |
| H221 | C22 | C23 | H231 | 0.4° | 0.0° |
| H061 | C06 | C07 | H071 | 0.4° | 0.0° |
