7CO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.54Å | 1.54Å | |
| C17 | C18 | sing | 1.55Å | 1.53Å | |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| O01 | S02 | doub | 1.42Å | 1.60Å | |
| S02 | C03 | sing | 1.76Å | 1.76Å | |
| S02 | N11 | sing | 1.66Å | 1.74Å | |
| S02 | O24 | doub | 1.42Å | 1.59Å | |
| C03 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | F05 | sing | 1.35Å | 1.31Å | |
| C04 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | F10 | sing | 1.35Å | 1.31Å | |
| N11 | C12 | sing | 1.40Å | 1.37Å | |
| C12 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | N15 | sing | 1.40Å | 1.37Å | |
| N15 | C16 | sing | 1.47Å | 1.45Å | |
| N15 | C19 | sing | 1.34Å | 1.36Å | |
| C18 | C19 | sing | 1.51Å | 1.46Å | |
| C19 | O20 | doub | 1.21Å | 1.26Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | 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 | |
| C08 | H081 | 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 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | 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) |
| C12 | C13 | C14 | 122.5° | 119.8° |
| C13 | C12 | N11 | 121.6° | 120.1° |
| C13 | C12 | C23 | 117.9° | 119.9° |
| C12 | C13 | H131 | 118.7° | 120.0° |
| C13 | C14 | C21 | 118.7° | 119.9° |
| C13 | C14 | N15 | 116.2° | 120.0° |
| C14 | C13 | H131 | 118.8° | 120.1° |
| C16 | C17 | C18 | 104.3° | 101.7° |
| C17 | C16 | N15 | 105.7° | 105.5° |
| C16 | C17 | H172 | 110.8° | 111.0° |
| C16 | C17 | H171 | 110.7° | 111.0° |
| C17 | C16 | H161 | 110.4° | 110.2° |
| C17 | C16 | H162 | 110.4° | 110.3° |
| C17 | C18 | C19 | 104.9° | 104.2° |
| C18 | C17 | H172 | 110.7° | 111.0° |
| C18 | C17 | H171 | 110.7° | 110.9° |
| C17 | C18 | H181 | 110.6° | 110.5° |
| C17 | C18 | H182 | 110.6° | 110.5° |
| C22 | C21 | C14 | 120.8° | 120.1° |
| C21 | C22 | C23 | 118.8° | 120.1° |
| C22 | C21 | H211 | 119.6° | 120.0° |
| C21 | C22 | H221 | 120.6° | 120.0° |
| C21 | C14 | N15 | 125.0° | 120.1° |
| C14 | C21 | H211 | 119.6° | 119.9° |
| C22 | C23 | C12 | 121.3° | 120.0° |
| C23 | C22 | H221 | 120.6° | 119.9° |
| C22 | C23 | H231 | 119.4° | 119.9° |
| O01 | S02 | C03 | 107.2° | 106.4° |
| O01 | S02 | N11 | 114.2° | 106.4° |
| O01 | S02 | O24 | 113.3° | 123.1° |
| C03 | S02 | N11 | 101.7° | 107.2° |
| C03 | S02 | O24 | 112.2° | 106.4° |
| S02 | C03 | C04 | 122.4° | 120.0° |
| S02 | C03 | C09 | 117.1° | 120.0° |
| N11 | S02 | O24 | 107.8° | 106.4° |
| S02 | N11 | C12 | 123.4° | 120.0° |
| S02 | N11 | H111 | 105.9° | 120.0° |
| C04 | C03 | C09 | 120.4° | 119.9° |
| C03 | C04 | F05 | 121.8° | 120.0° |
| C03 | C04 | C06 | 119.0° | 120.0° |
| C03 | C09 | C08 | 120.1° | 120.0° |
| C03 | C09 | F10 | 119.5° | 120.0° |
| F05 | C04 | C06 | 119.2° | 120.0° |
| C04 | C06 | C07 | 120.2° | 120.0° |
| C04 | C06 | H061 | 119.9° | 120.0° |
| C06 | C07 | C08 | 120.6° | 120.1° |
| C07 | C06 | H061 | 119.9° | 120.0° |
| C06 | C07 | H071 | 119.7° | 120.0° |
| C07 | C08 | C09 | 119.7° | 120.0° |
| C08 | C07 | H071 | 119.7° | 120.0° |
| C07 | C08 | H081 | 120.1° | 120.0° |
| C08 | C09 | F10 | 120.4° | 120.0° |
| C09 | C08 | H081 | 120.2° | 120.0° |
| N11 | C12 | C23 | 120.5° | 120.0° |
| C12 | N11 | H111 | 105.9° | 120.0° |
| C12 | C23 | H231 | 119.4° | 120.0° |
| C14 | N15 | C16 | 121.0° | 124.4° |
| C14 | N15 | C19 | 127.9° | 124.3° |
| C16 | N15 | C19 | 111.1° | 111.3° |
| N15 | C16 | H161 | 110.4° | 110.2° |
| N15 | C16 | H162 | 110.4° | 110.3° |
| N15 | C19 | C18 | 111.9° | 110.1° |
| N15 | C19 | O20 | 127.7° | 125.0° |
| C18 | C19 | O20 | 120.4° | 124.9° |
| C19 | C18 | H181 | 110.6° | 110.5° |
| C19 | C18 | H182 | 110.6° | 110.5° |
| H172 | C17 | H171 | 109.5° | 110.9° |
| H161 | C16 | H162 | 109.5° | 110.3° |
| H181 | C18 | H182 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C21 | 1.0° | 0.1° |
| C13 | C12 | C23 | C22 | 1.3° | 0.0° |
| C13 | C12 | N11 | S02 | 46.9° | 104.4° |
| C13 | C12 | N11 | C23 | 178.6° | 180.0° |
| C12 | C13 | C14 | N15 | 179.0° | 180.0° |
| C13 | C12 | N11 | H111 | 75.0° | 75.6° |
| C13 | C12 | C23 | H231 | 178.7° | 180.0° |
| C13 | C14 | C21 | C22 | 1.7° | 0.0° |
| C13 | C14 | C21 | N15 | 177.8° | 179.9° |
| C14 | C13 | C12 | N11 | 179.1° | 180.0° |
| C14 | C13 | C12 | C23 | 0.5° | 0.0° |
| C13 | C14 | N15 | C16 | 6.5° | 5.5° |
| C13 | C14 | N15 | C19 | 171.1° | 174.4° |
| C13 | C14 | C21 | H211 | 178.3° | 179.9° |
| C16 | C17 | C18 | H172 | 119.2° | 118.1° |
| C16 | C17 | C18 | H171 | 119.2° | 118.2° |
| C17 | C16 | N15 | C14 | 173.2° | 162.9° |
| C17 | C16 | N15 | H161 | 119.4° | 119.0° |
| C17 | C16 | N15 | H162 | 119.4° | 119.0° |
| C17 | C16 | N15 | C19 | 8.9° | 17.0° |
| C16 | C17 | C18 | C19 | 13.3° | 24.9° |
| C16 | C17 | H172 | H171 | 122.4° | 123.9° |
| C17 | C16 | H161 | H162 | 121.7° | 122.0° |
| C16 | C17 | C18 | H181 | 132.6° | 93.8° |
| C16 | C17 | C18 | H182 | 105.9° | 143.5° |
| C18 | C17 | C16 | N15 | 13.5° | 25.5° |
| C17 | C18 | C19 | N15 | 8.7° | 16.3° |
| C17 | C18 | C19 | H181 | 119.3° | 118.7° |
| C17 | C18 | C19 | H182 | 119.3° | 118.6° |
| C17 | C18 | C19 | O20 | 171.3° | 163.7° |
| C18 | C17 | H172 | H171 | 122.4° | 123.8° |
| C18 | C17 | C16 | H161 | 105.9° | 144.4° |
| C18 | C17 | C16 | H162 | 132.9° | 93.6° |
| C17 | C18 | H181 | H182 | 122.1° | 122.6° |
| C22 | C21 | C14 | H211 | 180.0° | 179.9° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C12 | 0.6° | 0.1° |
| C22 | C21 | C14 | N15 | 179.5° | 179.9° |
| C21 | C22 | C23 | H231 | 179.4° | 179.9° |
| C14 | C21 | C22 | C23 | 0.9° | 0.1° |
| C21 | C14 | N15 | C16 | 175.6° | 174.3° |
| C21 | C14 | N15 | C19 | 6.8° | 5.7° |
| C21 | C14 | C13 | H131 | 179.0° | 179.7° |
| C14 | C21 | C22 | H221 | 179.1° | 180.0° |
| C22 | C23 | C12 | N11 | 179.9° | 179.9° |
| C22 | C23 | C12 | H231 | 180.0° | 180.0° |
| C23 | C22 | C21 | H211 | 179.1° | 180.0° |
| O01 | S02 | C03 | N11 | 120.1° | 113.5° |
| O01 | S02 | C03 | O24 | 125.0° | 132.9° |
| O01 | S02 | N11 | O24 | 126.8° | 132.9° |
| O01 | S02 | C03 | C04 | 1.6° | 155.4° |
| O01 | S02 | C03 | C09 | 180.0° | 24.4° |
| O01 | S02 | N11 | C12 | 59.0° | 179.1° |
| O01 | S02 | N11 | H111 | 62.9° | 0.9° |
| C03 | S02 | N11 | O24 | 118.2° | 113.6° |
| S02 | C03 | C04 | C09 | 178.4° | 179.8° |
| S02 | C03 | C04 | F05 | 0.7° | 0.1° |
| S02 | C03 | C04 | C06 | 178.9° | 180.0° |
| S02 | C03 | C09 | C08 | 179.5° | 179.8° |
| S02 | C03 | C09 | F10 | 2.1° | 0.1° |
| C03 | S02 | N11 | C12 | 56.0° | 65.5° |
| C03 | S02 | N11 | H111 | 177.9° | 114.5° |
| N11 | S02 | C03 | C04 | 118.5° | 91.1° |
| N11 | S02 | C03 | C09 | 60.0° | 89.1° |
| S02 | N11 | C12 | H111 | 121.9° | 180.0° |
| S02 | N11 | C12 | C23 | 131.7° | 75.6° |
| O24 | S02 | C03 | C04 | 126.6° | 22.5° |
| O24 | S02 | C03 | C09 | 55.0° | 157.3° |
| O24 | S02 | N11 | C12 | 174.2° | 48.1° |
| O24 | S02 | N11 | H111 | 63.9° | 131.9° |
| C03 | C04 | F05 | C06 | 179.6° | 179.9° |
| C03 | C04 | C06 | C07 | 0.2° | 0.1° |
| C04 | C03 | C09 | C08 | 1.0° | 0.4° |
| C04 | C03 | C09 | F10 | 179.4° | 179.7° |
| C03 | C04 | C06 | H061 | 179.8° | 180.0° |
| C09 | C03 | C04 | F05 | 179.1° | 179.7° |
| C09 | C03 | C04 | C06 | 0.5° | 0.2° |
| C03 | C09 | C08 | C07 | 0.8° | 0.4° |
| C03 | C09 | C08 | F10 | 178.4° | 179.8° |
| C03 | C09 | C08 | H081 | 179.2° | 179.7° |
| F05 | C04 | C06 | C07 | 179.9° | 180.0° |
| F05 | C04 | C06 | H061 | 0.1° | 0.1° |
| C04 | C06 | C07 | H061 | 180.0° | 180.0° |
| C04 | C06 | C07 | C08 | 0.5° | 0.1° |
| C04 | C06 | C07 | H071 | 179.6° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.0° | 0.2° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.8° |
| C07 | C08 | C09 | F10 | 179.2° | 179.7° |
| C08 | C07 | C06 | H061 | 179.5° | 180.0° |
| C09 | C08 | C07 | H071 | 179.9° | 179.8° |
| F10 | C09 | C08 | H081 | 0.8° | 0.1° |
| N11 | C12 | C13 | H131 | 0.9° | 0.2° |
| N11 | C12 | C23 | H231 | 0.1° | 0.0° |
| C23 | C12 | C13 | H131 | 179.5° | 179.8° |
| C12 | C23 | C22 | H221 | 179.4° | 180.0° |
| C23 | C12 | N11 | H111 | 106.4° | 104.4° |
| C14 | N15 | C16 | C19 | 177.9° | 179.9° |
| C14 | N15 | C19 | C18 | 177.8° | 179.6° |
| C14 | N15 | C19 | O20 | 2.1° | 0.4° |
| N15 | C14 | C13 | H131 | 1.0° | 0.1° |
| N15 | C14 | C21 | H211 | 0.5° | 0.1° |
| C14 | N15 | C16 | H161 | 67.4° | 44.0° |
| C14 | N15 | C16 | H162 | 53.8° | 78.1° |
| C16 | N15 | C19 | C18 | 0.1° | 0.4° |
| C16 | N15 | C19 | O20 | 179.9° | 179.6° |
| N15 | C16 | C17 | H172 | 105.7° | 143.5° |
| N15 | C16 | C17 | H171 | 132.7° | 92.6° |
| N15 | C16 | H161 | H162 | 121.8° | 122.0° |
| N15 | C19 | C18 | O20 | 179.9° | 180.0° |
| C19 | N15 | C16 | H161 | 110.5° | 136.0° |
| C19 | N15 | C16 | H162 | 128.2° | 102.0° |
| N15 | C19 | C18 | H181 | 128.0° | 102.4° |
| N15 | C19 | C18 | H182 | 110.5° | 135.0° |
| C19 | C18 | C17 | H172 | 105.9° | 143.0° |
| C19 | C18 | C17 | H171 | 132.5° | 93.3° |
| C19 | C18 | H181 | H182 | 122.1° | 122.6° |
| O20 | C19 | C18 | H181 | 52.0° | 77.6° |
| O20 | C19 | C18 | H182 | 69.4° | 45.1° |
| H172 | C17 | C16 | H161 | 134.9° | 97.5° |
| H172 | C17 | C16 | H162 | 13.7° | 24.5° |
| H172 | C17 | C18 | H181 | 13.4° | 24.2° |
| H172 | C17 | C18 | H182 | 134.9° | 98.4° |
| H171 | C17 | C16 | H161 | 13.3° | 26.3° |
| H171 | C17 | C16 | H162 | 107.9° | 148.3° |
| H171 | C17 | C18 | H181 | 108.2° | 148.0° |
| H171 | C17 | C18 | H182 | 13.2° | 25.3° |
| H211 | C21 | C22 | H221 | 0.9° | 0.1° |
| H221 | C22 | C23 | H231 | 0.6° | 0.1° |
| H061 | C06 | C07 | H071 | 0.4° | 0.0° |
| H071 | C07 | C08 | H081 | 0.0° | 0.1° |
