A1D93
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | S02 | doub | 1.42Å | 1.46Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| S02 | N04 | sing | 1.66Å | 1.66Å | |
| S02 | C14 | sing | 1.81Å | 1.81Å | |
| S02 | O01 | doub | 1.42Å | 1.48Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C15 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| N04 | C05 | sing | 1.40Å | 1.45Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.36Å | 1.42Å | Aromatic |
| C12 | N11 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C08 | doub | 1.40Å | 1.40Å | Aromatic |
| N11 | C10 | sing | 1.36Å | 1.35Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.45Å | Aromatic |
| C08 | N09 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | N09 | doub | 1.30Å | 1.35Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | S02 | N04 | 106.4° | 104.3° |
| O03 | S02 | C14 | 115.1° | 110.5° |
| O03 | S02 | O01 | 109.2° | 121.0° |
| C16 | C17 | C18 | 118.4° | 120.0° |
| C17 | C16 | C15 | 120.9° | 120.0° |
| C17 | C16 | H161 | 119.5° | 120.0° |
| C16 | C17 | H171 | 120.8° | 120.1° |
| C17 | C18 | C19 | 121.5° | 120.0° |
| C17 | C18 | H181 | 119.3° | 120.0° |
| C18 | C17 | H171 | 120.8° | 120.0° |
| C16 | C15 | C14 | 117.6° | 120.0° |
| C16 | C15 | C20 | 120.4° | 120.0° |
| C15 | C16 | H161 | 119.5° | 120.0° |
| C18 | C19 | C20 | 119.4° | 120.0° |
| C19 | C18 | H181 | 119.2° | 120.0° |
| C18 | C19 | H191 | 120.3° | 120.0° |
| N04 | S02 | C14 | 106.4° | 104.5° |
| N04 | S02 | O01 | 110.9° | 104.3° |
| S02 | N04 | C05 | 121.2° | 120.0° |
| S02 | N04 | H041 | 106.4° | 120.0° |
| C14 | S02 | O01 | 108.8° | 110.5° |
| S02 | C14 | C15 | 118.7° | 109.5° |
| S02 | C14 | H141 | 107.1° | 109.5° |
| S02 | C14 | H142 | 107.1° | 109.5° |
| C14 | C15 | C20 | 121.8° | 120.0° |
| C15 | C14 | H141 | 107.1° | 109.5° |
| C15 | C14 | H142 | 107.1° | 109.5° |
| C15 | C20 | C19 | 119.2° | 120.0° |
| C15 | C20 | H201 | 120.4° | 120.1° |
| N04 | C05 | C13 | 112.5° | 119.8° |
| N04 | C05 | C06 | 126.1° | 119.9° |
| C05 | N04 | H041 | 106.5° | 120.0° |
| C19 | C20 | H201 | 120.4° | 119.9° |
| C20 | C19 | H191 | 120.3° | 120.0° |
| C13 | C05 | C06 | 121.3° | 120.3° |
| C05 | C13 | C12 | 121.5° | 119.6° |
| C05 | C13 | H131 | 119.3° | 120.2° |
| C05 | C06 | C07 | 117.7° | 120.6° |
| C05 | C06 | H061 | 121.1° | 119.7° |
| C13 | C12 | N11 | 130.2° | 134.0° |
| C13 | C12 | C08 | 119.6° | 120.0° |
| C12 | C13 | H131 | 119.2° | 120.2° |
| C06 | C07 | C08 | 120.4° | 119.9° |
| C07 | C06 | H061 | 121.1° | 119.7° |
| C06 | C07 | H071 | 119.8° | 120.0° |
| N11 | C12 | C08 | 110.2° | 106.0° |
| C12 | N11 | C10 | 103.9° | 107.3° |
| C12 | N11 | H111 | 128.1° | 126.4° |
| C12 | C08 | C07 | 119.5° | 119.6° |
| C12 | C08 | N09 | 106.5° | 107.0° |
| N11 | C10 | N09 | 112.6° | 110.1° |
| N11 | C10 | H101 | 123.7° | 125.0° |
| C10 | N11 | H111 | 128.1° | 126.3° |
| C07 | C08 | N09 | 134.0° | 133.5° |
| C08 | C07 | H071 | 119.8° | 120.0° |
| C08 | N09 | C10 | 106.8° | 109.6° |
| N09 | C10 | H101 | 123.7° | 124.9° |
| H141 | C14 | H142 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | S02 | N04 | C14 | 123.2° | 116.1° |
| O03 | S02 | N04 | O01 | 118.6° | 127.9° |
| O03 | S02 | C14 | O01 | 122.8° | 136.7° |
| O03 | S02 | C14 | C15 | 68.0° | 72.5° |
| O03 | S02 | N04 | C05 | 158.9° | 52.5° |
| O03 | S02 | C14 | H141 | 170.6° | 47.5° |
| O03 | S02 | C14 | H142 | 53.3° | 167.5° |
| O03 | S02 | N04 | H041 | 37.3° | 127.5° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 2.8° | 0.3° |
| C17 | C16 | C15 | C14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 3.8° | 0.0° |
| C16 | C17 | C18 | H181 | 177.2° | 179.7° |
| C18 | C17 | C16 | C15 | 4.2° | 0.3° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.9° | 0.0° |
| C17 | C18 | C19 | H191 | 179.1° | 180.0° |
| C18 | C17 | C16 | H161 | 175.8° | 179.7° |
| C16 | C15 | C14 | S02 | 81.1° | 90.0° |
| C16 | C15 | C14 | C20 | 176.1° | 180.0° |
| C16 | C15 | C20 | C19 | 1.7° | 0.3° |
| C16 | C15 | C20 | H201 | 178.3° | 180.0° |
| C15 | C16 | C17 | H171 | 175.7° | 180.0° |
| C16 | C15 | C14 | H141 | 157.5° | 150.0° |
| C16 | C15 | C14 | H142 | 40.2° | 30.0° |
| C18 | C19 | C20 | C15 | 0.3° | 0.3° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | H201 | 179.7° | 180.0° |
| C19 | C18 | C17 | H171 | 177.2° | 180.0° |
| N04 | S02 | C14 | O01 | 119.5° | 111.6° |
| N04 | S02 | C14 | C15 | 174.3° | 175.9° |
| S02 | N04 | C05 | H041 | 121.6° | 180.0° |
| S02 | N04 | C05 | C13 | 170.6° | 104.7° |
| S02 | N04 | C05 | C06 | 11.5° | 75.2° |
| N04 | S02 | C14 | H141 | 53.0° | 64.1° |
| N04 | S02 | C14 | H142 | 64.4° | 55.9° |
| S02 | C14 | C15 | H141 | 121.3° | 120.0° |
| S02 | C14 | C15 | H142 | 121.3° | 120.0° |
| S02 | C14 | C15 | C20 | 102.7° | 90.0° |
| C14 | S02 | N04 | C05 | 77.9° | 63.6° |
| S02 | C14 | H141 | H142 | 115.8° | 120.0° |
| C14 | S02 | N04 | H041 | 160.5° | 116.4° |
| O01 | S02 | C14 | C15 | 54.8° | 64.3° |
| O01 | S02 | N04 | C05 | 40.3° | 179.6° |
| O01 | S02 | C14 | H141 | 66.5° | 175.7° |
| O01 | S02 | C14 | H142 | 176.1° | 55.7° |
| O01 | S02 | N04 | H041 | 81.3° | 0.4° |
| C14 | C15 | C20 | C19 | 177.8° | 179.7° |
| C14 | C15 | C20 | H201 | 2.3° | 0.0° |
| C14 | C15 | C16 | H161 | 0.0° | 0.0° |
| C15 | C14 | H141 | H142 | 115.8° | 120.0° |
| C15 | C20 | C19 | H201 | 180.0° | 179.7° |
| C15 | C20 | C19 | H191 | 179.7° | 179.7° |
| C20 | C15 | C16 | H161 | 176.2° | 180.0° |
| C20 | C15 | C14 | H141 | 18.6° | 30.0° |
| C20 | C15 | C14 | H142 | 136.0° | 150.0° |
| N04 | C05 | C13 | C06 | 178.0° | 180.0° |
| N04 | C05 | C13 | C12 | 178.9° | 180.0° |
| N04 | C05 | C06 | C07 | 178.4° | 180.0° |
| N04 | C05 | C13 | H131 | 1.1° | 0.3° |
| N04 | C05 | C06 | H061 | 1.6° | 0.0° |
| C20 | C19 | C18 | H181 | 179.1° | 180.0° |
| C05 | C13 | C12 | H131 | 180.0° | 179.7° |
| C13 | C05 | C06 | C07 | 0.7° | 0.0° |
| C05 | C13 | C12 | N11 | 176.7° | 179.8° |
| C05 | C13 | C12 | C08 | 0.3° | 0.3° |
| C13 | C05 | N04 | H041 | 48.9° | 75.3° |
| C13 | C05 | C06 | H061 | 179.4° | 180.0° |
| C06 | C05 | C13 | C12 | 0.8° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.3° |
| C06 | C05 | C13 | H131 | 179.2° | 179.7° |
| C06 | C05 | N04 | H041 | 133.1° | 104.8° |
| C05 | C06 | C07 | H071 | 180.0° | 180.0° |
| C13 | C12 | N11 | C08 | 177.2° | 179.9° |
| C13 | C12 | N11 | C10 | 178.8° | 180.0° |
| C13 | C12 | C08 | C07 | 0.3° | 0.6° |
| C13 | C12 | C08 | N09 | 179.3° | 180.0° |
| C13 | C12 | N11 | H111 | 1.2° | 0.1° |
| C06 | C07 | C08 | C12 | 0.4° | 0.6° |
| C06 | C07 | C08 | H071 | 180.0° | 179.7° |
| C06 | C07 | C08 | N09 | 179.1° | 179.9° |
| C12 | N11 | C10 | H111 | 180.0° | 180.0° |
| N11 | C12 | C08 | C07 | 177.9° | 179.5° |
| N11 | C12 | C08 | N09 | 1.8° | 0.0° |
| C12 | N11 | C10 | N09 | 0.9° | 0.0° |
| N11 | C12 | C13 | H131 | 3.3° | 0.1° |
| C12 | N11 | C10 | H101 | 179.1° | 180.0° |
| C08 | C12 | N11 | C10 | 1.6° | 0.0° |
| C12 | C08 | C07 | N09 | 179.5° | 179.3° |
| C12 | C08 | N09 | C10 | 1.2° | 0.0° |
| C08 | C12 | C13 | H131 | 179.7° | 180.0° |
| C12 | C08 | C07 | H071 | 179.5° | 179.7° |
| C08 | C12 | N11 | H111 | 178.4° | 180.0° |
| N11 | C10 | N09 | C08 | 0.2° | 0.0° |
| N11 | C10 | N09 | H101 | 180.0° | 180.0° |
| C07 | C08 | N09 | C10 | 178.4° | 179.3° |
| C08 | C07 | C06 | H061 | 180.0° | 179.7° |
| C08 | N09 | C10 | H101 | 179.8° | 180.0° |
| N09 | C08 | C07 | H071 | 0.9° | 0.4° |
| N09 | C10 | N11 | H111 | 179.1° | 180.0° |
| H101 | C10 | N11 | H111 | 0.9° | 0.0° |
| H201 | C20 | C19 | H191 | 0.3° | 0.0° |
| H181 | C18 | C19 | H191 | 0.9° | 0.0° |
| H181 | C18 | C17 | H171 | 2.8° | 0.0° |
| H161 | C16 | C17 | H171 | 4.3° | 0.0° |
| H061 | C06 | C07 | H071 | 0.0° | 0.0° |






