A1D5Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | S01 | sing | 1.76Å | 1.77Å | |
| C20 | N03 | sing | 1.39Å | 1.42Å | |
| C05 | N04 | sing | 1.47Å | 1.43Å | |
| N03 | C15 | sing | 1.47Å | 1.46Å | |
| N03 | C21 | sing | 1.39Å | 1.44Å | |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| S01 | C19 | sing | 1.76Å | 1.75Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | N04 | sing | 1.47Å | 1.45Å | |
| N04 | C06 | sing | 1.47Å | 1.43Å | |
| C21 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| O02 | C23 | sing | 1.43Å | 1.43Å | |
| C23 | C07 | sing | 1.53Å | 1.56Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| O02 | H021 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C11 | 121.0° | 120.2° |
| C09 | C08 | C10 | 118.1° | 120.0° |
| C09 | C08 | H081 | 120.9° | 120.0° |
| C08 | C09 | H091 | 119.5° | 120.0° |
| C09 | C11 | C20 | 122.4° | 120.3° |
| C11 | C09 | H091 | 119.5° | 119.9° |
| C09 | C11 | H111 | 118.8° | 119.9° |
| C08 | C10 | C18 | 120.9° | 120.2° |
| C10 | C08 | H081 | 121.0° | 120.0° |
| C08 | C10 | H101 | 119.6° | 119.9° |
| C11 | C20 | C18 | 114.9° | 119.4° |
| C11 | C20 | N03 | 124.4° | 118.8° |
| C20 | C11 | H111 | 118.8° | 119.8° |
| C10 | C18 | C20 | 122.8° | 119.9° |
| C10 | C18 | S01 | 115.9° | 119.4° |
| C18 | C10 | H101 | 119.5° | 119.8° |
| C20 | C18 | S01 | 121.2° | 120.7° |
| C18 | C20 | N03 | 120.7° | 121.8° |
| C18 | S01 | C19 | 106.0° | 103.4° |
| C20 | N03 | C15 | 115.3° | 117.8° |
| C20 | N03 | C21 | 126.0° | 124.4° |
| C05 | N04 | C16 | 111.3° | 111.0° |
| C05 | N04 | C06 | 112.0° | 111.0° |
| N04 | C05 | H052 | 109.5° | 109.4° |
| N04 | C05 | H051 | 109.5° | 109.5° |
| N04 | C05 | H053 | 109.5° | 109.5° |
| C15 | N03 | C21 | 111.3° | 117.8° |
| N03 | C15 | C17 | 112.0° | 109.5° |
| N03 | C15 | H151 | 108.8° | 109.5° |
| N03 | C15 | H152 | 108.9° | 109.4° |
| N03 | C21 | C19 | 122.4° | 121.7° |
| N03 | C21 | C14 | 124.1° | 118.9° |
| C15 | C17 | C16 | 112.4° | 109.5° |
| C17 | C15 | H151 | 108.8° | 109.5° |
| C17 | C15 | H152 | 108.8° | 109.5° |
| C15 | C17 | H171 | 108.8° | 109.4° |
| C15 | C17 | H172 | 108.7° | 109.5° |
| S01 | C19 | C21 | 119.7° | 120.9° |
| S01 | C19 | C12 | 117.6° | 119.1° |
| C17 | C16 | N04 | 115.0° | 109.5° |
| C17 | C16 | H161 | 108.1° | 109.4° |
| C17 | C16 | H162 | 108.1° | 109.4° |
| C16 | C17 | H171 | 108.7° | 109.5° |
| C16 | C17 | H172 | 108.7° | 109.5° |
| C16 | N04 | C06 | 111.9° | 111.0° |
| N04 | C16 | H161 | 108.1° | 109.5° |
| N04 | C16 | H162 | 108.1° | 109.5° |
| N04 | C06 | H062 | 109.5° | 109.5° |
| N04 | C06 | H061 | 109.4° | 109.5° |
| N04 | C06 | H063 | 109.5° | 109.4° |
| C19 | C21 | C14 | 113.4° | 119.3° |
| C21 | C19 | C12 | 122.7° | 120.0° |
| C21 | C14 | C22 | 125.3° | 120.4° |
| C21 | C14 | H141 | 117.3° | 119.7° |
| C19 | C12 | C13 | 122.4° | 120.2° |
| C19 | C12 | H121 | 118.8° | 119.9° |
| C14 | C22 | C13 | 118.2° | 120.1° |
| C14 | C22 | C23 | 118.1° | 119.9° |
| C22 | C14 | H141 | 117.3° | 119.8° |
| C12 | C13 | C22 | 118.0° | 119.9° |
| C13 | C12 | H121 | 118.8° | 119.9° |
| C12 | C13 | H131 | 121.0° | 120.0° |
| C13 | C22 | C23 | 123.7° | 120.0° |
| C22 | C13 | H131 | 121.0° | 120.0° |
| C22 | C23 | O02 | 106.2° | 109.5° |
| C22 | C23 | C07 | 110.8° | 109.5° |
| C22 | C23 | H231 | 108.4° | 109.5° |
| O02 | C23 | C07 | 113.5° | 109.5° |
| O02 | C23 | H231 | 109.8° | 109.4° |
| C23 | O02 | H021 | 109.5° | 114.0° |
| C23 | C07 | H071 | 109.5° | 109.5° |
| C23 | C07 | H073 | 109.4° | 109.5° |
| C23 | C07 | H072 | 109.5° | 109.5° |
| C07 | C23 | H231 | 108.1° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H052 | C05 | H053 | 109.5° | 109.5° |
| H051 | C05 | H053 | 109.4° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.5° | 109.4° |
| H061 | C06 | H063 | 109.5° | 109.5° |
| H071 | C07 | H073 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H073 | C07 | H072 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C11 | H091 | 180.0° | 180.0° |
| C09 | C08 | C10 | H081 | 180.0° | 179.6° |
| C08 | C09 | C11 | C20 | 1.0° | 0.0° |
| C09 | C08 | C10 | C18 | 1.3° | 0.3° |
| C09 | C08 | C10 | H101 | 178.6° | 179.8° |
| C08 | C09 | C11 | H111 | 179.0° | 180.0° |
| C11 | C09 | C08 | C10 | 0.1° | 0.1° |
| C09 | C11 | C20 | H111 | 180.0° | 180.0° |
| C09 | C11 | C20 | C18 | 0.7° | 0.2° |
| C09 | C11 | C20 | N03 | 177.1° | 179.7° |
| C11 | C09 | C08 | H081 | 179.9° | 179.7° |
| C08 | C10 | C18 | H101 | 180.0° | 179.9° |
| C08 | C10 | C18 | C20 | 1.6° | 0.5° |
| C08 | C10 | C18 | S01 | 179.0° | 179.7° |
| C10 | C08 | C09 | H091 | 179.9° | 179.9° |
| C11 | C20 | C18 | C10 | 0.5° | 0.4° |
| C11 | C20 | C18 | N03 | 177.9° | 179.5° |
| C11 | C20 | C18 | S01 | 177.8° | 179.7° |
| C11 | C20 | N03 | C15 | 15.5° | 24.8° |
| C11 | C20 | N03 | C21 | 162.6° | 155.2° |
| C20 | C11 | C09 | H091 | 179.0° | 180.0° |
| C10 | C18 | C20 | S01 | 177.3° | 179.3° |
| C10 | C18 | C20 | N03 | 178.5° | 179.9° |
| C10 | C18 | S01 | C19 | 166.2° | 162.3° |
| C18 | C10 | C08 | H081 | 178.7° | 179.9° |
| C18 | C20 | N03 | C15 | 162.2° | 154.7° |
| C18 | C20 | N03 | C21 | 15.1° | 25.3° |
| C20 | C18 | S01 | C19 | 16.3° | 17.0° |
| C20 | C18 | C10 | H101 | 178.4° | 179.6° |
| C18 | C20 | C11 | H111 | 179.3° | 179.8° |
| S01 | C18 | C20 | N03 | 4.3° | 0.9° |
| C18 | S01 | C19 | C21 | 13.0° | 16.7° |
| C18 | S01 | C19 | C12 | 168.0° | 162.3° |
| S01 | C18 | C10 | H101 | 1.0° | 0.3° |
| C20 | N03 | C15 | C21 | 151.8° | 180.0° |
| C20 | N03 | C15 | C17 | 119.8° | 90.0° |
| C20 | N03 | C21 | C19 | 18.7° | 25.7° |
| C20 | N03 | C21 | C14 | 164.7° | 154.6° |
| N03 | C20 | C11 | H111 | 2.9° | 0.3° |
| C20 | N03 | C15 | H151 | 119.8° | 30.0° |
| C20 | N03 | C15 | H152 | 0.6° | 150.0° |
| C05 | N04 | C16 | C17 | 53.7° | 66.0° |
| C05 | N04 | C16 | C06 | 126.1° | 124.0° |
| N04 | C05 | H052 | H051 | 120.0° | 120.0° |
| N04 | C05 | H052 | H053 | 120.0° | 120.0° |
| N04 | C05 | H051 | H053 | 120.0° | 120.0° |
| C05 | N04 | C06 | H062 | 180.0° | 63.9° |
| C05 | N04 | C06 | H061 | 60.0° | 176.1° |
| C05 | N04 | C06 | H063 | 60.0° | 56.0° |
| C05 | N04 | C16 | H161 | 174.5° | 53.9° |
| C05 | N04 | C16 | H162 | 67.1° | 174.0° |
| N03 | C15 | C17 | H151 | 120.4° | 120.0° |
| N03 | C15 | C17 | H152 | 120.4° | 120.0° |
| N03 | C15 | C17 | C16 | 160.0° | 180.0° |
| C15 | N03 | C21 | C19 | 166.9° | 154.3° |
| C15 | N03 | C21 | C14 | 16.5° | 25.4° |
| N03 | C15 | H151 | H152 | 118.9° | 120.0° |
| N03 | C15 | C17 | H171 | 79.6° | 60.0° |
| N03 | C15 | C17 | H172 | 39.6° | 59.9° |
| C21 | N03 | C15 | C17 | 88.3° | 90.0° |
| N03 | C21 | C19 | S01 | 1.9° | 1.6° |
| N03 | C21 | C19 | C14 | 176.9° | 179.7° |
| N03 | C21 | C19 | C12 | 177.0° | 179.4° |
| N03 | C21 | C14 | C22 | 176.5° | 179.5° |
| N03 | C21 | C14 | H141 | 3.5° | 0.4° |
| C21 | N03 | C15 | H151 | 32.0° | 150.0° |
| C21 | N03 | C15 | H152 | 151.3° | 30.0° |
| C15 | C17 | C16 | H171 | 120.5° | 120.0° |
| C15 | C17 | C16 | H172 | 120.4° | 120.0° |
| C15 | C17 | C16 | N04 | 179.5° | 180.0° |
| C17 | C15 | H151 | H152 | 118.8° | 120.0° |
| C15 | C17 | C16 | H161 | 58.6° | 60.0° |
| C15 | C17 | C16 | H162 | 59.8° | 60.0° |
| C15 | C17 | H171 | H172 | 118.7° | 119.9° |
| S01 | C19 | C21 | C12 | 178.9° | 179.0° |
| S01 | C19 | C21 | C14 | 178.8° | 178.7° |
| S01 | C19 | C12 | C13 | 178.7° | 178.8° |
| S01 | C19 | C12 | H121 | 1.3° | 1.1° |
| C17 | C16 | N04 | H161 | 120.8° | 120.0° |
| C17 | C16 | N04 | H162 | 120.8° | 120.0° |
| C17 | C16 | N04 | C06 | 72.4° | 170.0° |
| C16 | C17 | C15 | H151 | 39.6° | 60.0° |
| C16 | C17 | C15 | H152 | 79.6° | 60.0° |
| C17 | C16 | H161 | H162 | 117.5° | 120.0° |
| C16 | C17 | H171 | H172 | 118.7° | 120.1° |
| C16 | N04 | C05 | H052 | 180.0° | 60.0° |
| C16 | N04 | C05 | H051 | 60.0° | 180.0° |
| C16 | N04 | C05 | H053 | 60.0° | 60.0° |
| C16 | N04 | C06 | H062 | 54.3° | 60.1° |
| C16 | N04 | C06 | H061 | 174.3° | 60.0° |
| C16 | N04 | C06 | H063 | 65.7° | 180.0° |
| N04 | C16 | H161 | H162 | 117.5° | 120.0° |
| N04 | C16 | C17 | H171 | 60.1° | 60.0° |
| N04 | C16 | C17 | H172 | 59.0° | 60.0° |
| C06 | N04 | C05 | H052 | 53.9° | 64.0° |
| C06 | N04 | C05 | H051 | 174.0° | 56.0° |
| C06 | N04 | C05 | H053 | 66.1° | 176.0° |
| N04 | C06 | H062 | H061 | 120.0° | 120.0° |
| N04 | C06 | H062 | H063 | 120.0° | 119.9° |
| N04 | C06 | H061 | H063 | 120.0° | 120.0° |
| C06 | N04 | C16 | H161 | 48.4° | 70.1° |
| C06 | N04 | C16 | H162 | 166.8° | 50.0° |
| C19 | C21 | C14 | C22 | 0.3° | 0.2° |
| C21 | C19 | C12 | C13 | 0.2° | 0.2° |
| C21 | C19 | C12 | H121 | 179.8° | 179.9° |
| C19 | C21 | C14 | H141 | 179.7° | 179.9° |
| C14 | C21 | C19 | C12 | 0.1° | 0.3° |
| C21 | C14 | C22 | H141 | 180.0° | 180.0° |
| C21 | C14 | C22 | C13 | 0.5° | 0.0° |
| C21 | C14 | C22 | C23 | 179.9° | 180.0° |
| C19 | C12 | C13 | H121 | 180.0° | 179.9° |
| C19 | C12 | C13 | C22 | 0.0° | 0.1° |
| C19 | C12 | C13 | H131 | 180.0° | 180.0° |
| C14 | C22 | C13 | C12 | 0.4° | 0.0° |
| C14 | C22 | C13 | C23 | 179.5° | 180.0° |
| C14 | C22 | C23 | O02 | 59.6° | 145.0° |
| C14 | C22 | C23 | C07 | 64.1° | 95.0° |
| C14 | C22 | C13 | H131 | 179.7° | 179.9° |
| C14 | C22 | C23 | H231 | 177.4° | 25.0° |
| C12 | C13 | C22 | H131 | 180.0° | 180.0° |
| C12 | C13 | C22 | C23 | 179.9° | 179.9° |
| C13 | C22 | C23 | O02 | 119.9° | 35.0° |
| C13 | C22 | C23 | C07 | 116.4° | 85.0° |
| C22 | C13 | C12 | H121 | 180.0° | 180.0° |
| C13 | C22 | C14 | H141 | 179.5° | 180.0° |
| C13 | C22 | C23 | H231 | 2.1° | 154.9° |
| C22 | C23 | O02 | C07 | 122.0° | 120.0° |
| C22 | C23 | O02 | H231 | 117.0° | 120.0° |
| C22 | C23 | C07 | H231 | 118.6° | 120.0° |
| C22 | C23 | C07 | H071 | 180.0° | 60.0° |
| C22 | C23 | C07 | H073 | 60.0° | 180.0° |
| C22 | C23 | C07 | H072 | 60.0° | 60.0° |
| C23 | C22 | C13 | H131 | 0.2° | 0.1° |
| C23 | C22 | C14 | H141 | 0.1° | 0.1° |
| C22 | C23 | O02 | H021 | 180.0° | 180.0° |
| O02 | C23 | C07 | H231 | 122.0° | 120.0° |
| O02 | C23 | C07 | H071 | 60.6° | 180.0° |
| O02 | C23 | C07 | H073 | 59.4° | 60.0° |
| O02 | C23 | C07 | H072 | 179.4° | 60.0° |
| C23 | C07 | H071 | H073 | 120.0° | 120.0° |
| C23 | C07 | H071 | H072 | 120.0° | 120.1° |
| C23 | C07 | H073 | H072 | 120.0° | 120.0° |
| C07 | C23 | O02 | H021 | 58.0° | 60.0° |
| H052 | C05 | H051 | H053 | 120.0° | 120.0° |
| H062 | C06 | H061 | H063 | 120.0° | 120.0° |
| H071 | C07 | H073 | H072 | 120.0° | 119.9° |
| H071 | C07 | C23 | H231 | 61.4° | 60.0° |
| H073 | C07 | C23 | H231 | 178.7° | 60.0° |
| H072 | C07 | C23 | H231 | 58.7° | 180.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.3° |
| H081 | C08 | C10 | H101 | 1.4° | 0.1° |
| H091 | C09 | C11 | H111 | 0.9° | 0.0° |
| H121 | C12 | C13 | H131 | 0.0° | 0.1° |
| H151 | C15 | C17 | H171 | 160.0° | 60.0° |
| H151 | C15 | C17 | H172 | 80.8° | 179.9° |
| H152 | C15 | C17 | H171 | 40.8° | 180.0° |
| H152 | C15 | C17 | H172 | 160.0° | 60.0° |
| H161 | C16 | C17 | H171 | 179.1° | 180.0° |
| H161 | C16 | C17 | H172 | 61.8° | 60.0° |
| H162 | C16 | C17 | H171 | 60.7° | 60.0° |
| H162 | C16 | C17 | H172 | 179.8° | 180.0° |
| H231 | C23 | O02 | H021 | 63.0° | 60.0° |
