A1D5Z
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 | 1.40Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | N03 | sing | 1.39Å | 1.41Å | |
| C18 | S01 | sing | 1.76Å | 1.76Å | |
| C15 | N03 | sing | 1.47Å | 1.47Å | |
| C15 | C17 | sing | 1.53Å | 1.56Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | N04 | sing | 1.47Å | 1.53Å | |
| N03 | C21 | sing | 1.39Å | 1.43Å | |
| C06 | N04 | sing | 1.47Å | 1.51Å | |
| N04 | C05 | sing | 1.47Å | 1.52Å | |
| S01 | C19 | sing | 1.76Å | 1.76Å | |
| C21 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C21 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.55Å | |
| C23 | C07 | sing | 1.53Å | 1.55Å | |
| C23 | O02 | sing | 1.43Å | 1.42Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | 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 | 120.9° | 120.2° |
| C09 | C08 | C10 | 120.7° | 120.0° |
| C09 | C08 | H081 | 119.7° | 120.1° |
| C08 | C09 | H091 | 119.6° | 120.0° |
| C09 | C11 | C20 | 119.4° | 120.3° |
| C09 | C11 | H111 | 120.3° | 119.9° |
| C11 | C09 | H091 | 119.5° | 119.9° |
| C08 | C10 | C18 | 119.0° | 120.2° |
| C08 | C10 | H101 | 120.5° | 119.9° |
| C10 | C08 | H081 | 119.7° | 120.0° |
| C11 | C20 | C18 | 118.3° | 119.4° |
| C11 | C20 | N03 | 123.1° | 118.9° |
| C20 | C11 | H111 | 120.3° | 119.8° |
| C10 | C18 | C20 | 121.8° | 119.9° |
| C10 | C18 | S01 | 117.4° | 119.4° |
| C18 | C10 | H101 | 120.5° | 119.9° |
| C18 | C20 | N03 | 118.6° | 121.8° |
| C20 | C18 | S01 | 120.8° | 120.7° |
| C20 | N03 | C15 | 120.7° | 117.8° |
| C20 | N03 | C21 | 119.5° | 124.4° |
| C18 | S01 | C19 | 100.4° | 103.4° |
| N03 | C15 | C17 | 113.6° | 109.5° |
| C15 | N03 | C21 | 117.3° | 117.8° |
| N03 | C15 | H151 | 108.4° | 109.5° |
| N03 | C15 | H152 | 108.4° | 109.5° |
| C15 | C17 | C16 | 110.3° | 109.5° |
| C15 | C17 | H172 | 109.3° | 109.5° |
| C15 | C17 | H171 | 109.3° | 109.5° |
| C17 | C15 | H151 | 108.4° | 109.5° |
| C17 | C15 | H152 | 108.4° | 109.5° |
| C17 | C16 | N04 | 116.0° | 109.5° |
| C16 | C17 | H172 | 109.3° | 109.5° |
| C16 | C17 | H171 | 109.3° | 109.5° |
| C17 | C16 | H162 | 107.8° | 109.5° |
| C17 | C16 | H161 | 107.8° | 109.5° |
| C16 | N04 | C06 | 115.6° | 111.0° |
| C16 | N04 | C05 | 109.3° | 111.0° |
| N04 | C16 | H162 | 107.8° | 109.5° |
| N04 | C16 | H161 | 107.8° | 109.4° |
| N03 | C21 | C19 | 120.8° | 122.1° |
| N03 | C21 | C14 | 122.4° | 118.5° |
| C06 | N04 | C05 | 111.4° | 111.1° |
| N04 | C06 | H063 | 109.5° | 109.5° |
| N04 | C06 | H062 | 109.5° | 109.5° |
| N04 | C06 | H061 | 109.5° | 109.4° |
| N04 | C05 | H051 | 109.5° | 109.5° |
| N04 | C05 | H053 | 109.5° | 109.5° |
| N04 | C05 | H052 | 109.5° | 109.5° |
| S01 | C19 | C21 | 118.5° | 120.6° |
| S01 | C19 | C12 | 119.6° | 119.4° |
| C19 | C21 | C14 | 116.8° | 119.4° |
| C21 | C19 | C12 | 121.9° | 120.0° |
| C21 | C14 | C22 | 122.6° | 120.3° |
| C21 | C14 | H141 | 118.7° | 119.8° |
| C19 | C12 | C13 | 119.3° | 120.3° |
| C19 | C12 | H121 | 120.3° | 119.8° |
| C14 | C22 | C13 | 118.8° | 120.2° |
| C14 | C22 | C23 | 119.0° | 119.9° |
| C22 | C14 | H141 | 118.7° | 119.9° |
| C12 | C13 | C22 | 120.7° | 119.8° |
| C12 | C13 | H131 | 119.7° | 120.1° |
| C13 | C12 | H121 | 120.3° | 119.9° |
| C13 | C22 | C23 | 122.2° | 119.9° |
| C22 | C13 | H131 | 119.6° | 120.0° |
| C22 | C23 | C07 | 114.1° | 109.5° |
| C22 | C23 | O02 | 106.0° | 109.5° |
| C22 | C23 | H231 | 108.0° | 109.5° |
| C07 | C23 | O02 | 111.0° | 109.5° |
| C07 | C23 | H231 | 108.0° | 109.5° |
| C23 | C07 | H072 | 109.5° | 109.5° |
| C23 | C07 | H071 | 109.5° | 109.5° |
| C23 | C07 | H073 | 109.5° | 109.5° |
| O02 | C23 | H231 | 109.7° | 109.4° |
| C23 | O02 | H021 | 109.5° | 114.0° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H051 | C05 | H053 | 109.4° | 109.5° |
| H051 | C05 | H052 | 109.4° | 109.5° |
| H053 | C05 | H052 | 109.5° | 109.5° |
| H063 | C06 | H062 | 109.5° | 109.5° |
| H063 | C06 | H061 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.4° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.4° |
| H071 | C07 | H073 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H162 | C16 | H161 | 109.4° | 109.5° |
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° | 180.0° |
| C08 | C09 | C11 | C20 | 0.6° | 0.2° |
| C09 | C08 | C10 | C18 | 0.8° | 0.1° |
| C09 | C08 | C10 | H101 | 179.2° | 179.6° |
| C08 | C09 | C11 | H111 | 179.4° | 179.8° |
| C11 | C09 | C08 | C10 | 0.2° | 0.2° |
| C09 | C11 | C20 | H111 | 180.0° | 179.6° |
| C09 | C11 | C20 | C18 | 0.9° | 0.7° |
| C09 | C11 | C20 | N03 | 179.2° | 179.6° |
| C11 | C09 | C08 | H081 | 179.8° | 179.9° |
| C08 | C10 | C18 | H101 | 180.0° | 179.7° |
| C08 | C10 | C18 | C20 | 0.5° | 0.4° |
| C08 | C10 | C18 | S01 | 178.6° | 179.5° |
| C10 | C08 | C09 | H091 | 179.8° | 179.9° |
| C11 | C20 | C18 | C10 | 0.3° | 0.7° |
| C11 | C20 | C18 | N03 | 179.9° | 179.7° |
| C11 | C20 | C18 | S01 | 177.7° | 179.2° |
| C11 | C20 | N03 | C15 | 20.4° | 25.0° |
| C11 | C20 | N03 | C21 | 141.1° | 155.0° |
| C20 | C11 | C09 | H091 | 179.4° | 179.7° |
| C10 | C18 | C20 | S01 | 178.0° | 179.9° |
| C10 | C18 | C20 | N03 | 179.8° | 179.6° |
| C10 | C18 | S01 | C19 | 149.0° | 162.2° |
| C18 | C10 | C08 | H081 | 179.3° | 179.9° |
| C18 | C20 | N03 | C15 | 159.5° | 155.3° |
| C18 | C20 | N03 | C21 | 39.0° | 24.7° |
| C20 | C18 | S01 | C19 | 32.9° | 17.7° |
| C20 | C18 | C10 | H101 | 179.4° | 179.9° |
| C18 | C20 | C11 | H111 | 179.1° | 179.8° |
| N03 | C20 | C18 | S01 | 2.2° | 0.5° |
| C20 | N03 | C15 | C21 | 161.9° | 180.0° |
| C20 | N03 | C15 | C17 | 129.9° | 89.9° |
| C20 | N03 | C21 | C19 | 41.1° | 24.4° |
| C20 | N03 | C21 | C14 | 140.8° | 155.0° |
| N03 | C20 | C11 | H111 | 0.8° | 0.1° |
| C20 | N03 | C15 | H151 | 109.4° | 150.1° |
| C20 | N03 | C15 | H152 | 9.3° | 30.1° |
| C18 | S01 | C19 | C21 | 30.8° | 18.1° |
| C18 | S01 | C19 | C12 | 151.4° | 161.7° |
| S01 | C18 | C10 | H101 | 1.4° | 0.2° |
| N03 | C15 | C17 | H151 | 120.6° | 120.0° |
| N03 | C15 | C17 | H152 | 120.6° | 120.0° |
| N03 | C15 | C17 | C16 | 61.7° | 180.0° |
| C15 | N03 | C21 | C19 | 156.8° | 155.6° |
| C15 | N03 | C21 | C14 | 21.3° | 25.0° |
| N03 | C15 | C17 | H172 | 58.5° | 60.0° |
| N03 | C15 | C17 | H171 | 178.2° | 60.0° |
| N03 | C15 | H151 | H152 | 118.1° | 120.0° |
| C15 | C17 | C16 | H172 | 120.1° | 120.0° |
| C15 | C17 | C16 | H171 | 120.1° | 120.0° |
| C15 | C17 | C16 | N04 | 163.0° | 180.0° |
| C17 | C15 | N03 | C21 | 68.2° | 90.1° |
| C15 | C17 | H172 | H171 | 119.6° | 120.0° |
| C17 | C15 | H151 | H152 | 118.1° | 120.0° |
| C15 | C17 | C16 | H162 | 76.0° | 60.0° |
| C15 | C17 | C16 | H161 | 42.1° | 60.0° |
| C17 | C16 | N04 | H162 | 121.0° | 120.0° |
| C17 | C16 | N04 | H161 | 121.0° | 120.0° |
| C17 | C16 | N04 | C06 | 179.5° | 66.0° |
| C17 | C16 | N04 | C05 | 53.7° | 170.0° |
| C16 | C17 | H172 | H171 | 119.7° | 120.0° |
| C16 | C17 | C15 | H151 | 177.7° | 60.0° |
| C16 | C17 | C15 | H152 | 58.9° | 60.0° |
| C17 | C16 | H162 | H161 | 117.0° | 120.0° |
| C16 | N04 | C06 | C05 | 125.7° | 124.0° |
| N04 | C16 | C17 | H172 | 42.9° | 60.0° |
| N04 | C16 | C17 | H171 | 76.9° | 60.0° |
| C16 | N04 | C05 | H051 | 180.0° | 180.0° |
| C16 | N04 | C05 | H053 | 60.0° | 60.0° |
| C16 | N04 | C05 | H052 | 60.0° | 60.0° |
| C16 | N04 | C06 | H063 | 180.0° | 59.9° |
| C16 | N04 | C06 | H062 | 60.0° | 180.0° |
| C16 | N04 | C06 | H061 | 60.0° | 60.1° |
| N04 | C16 | H162 | H161 | 117.0° | 120.0° |
| N03 | C21 | C19 | S01 | 0.6° | 0.1° |
| N03 | C21 | C19 | C14 | 178.2° | 179.4° |
| N03 | C21 | C19 | C12 | 177.1° | 179.7° |
| N03 | C21 | C14 | C22 | 176.8° | 179.6° |
| N03 | C21 | C14 | H141 | 3.2° | 0.4° |
| C21 | N03 | C15 | H151 | 52.4° | 29.9° |
| C21 | N03 | C15 | H152 | 171.2° | 149.9° |
| C06 | N04 | C05 | H051 | 50.9° | 56.0° |
| C06 | N04 | C05 | H053 | 170.9° | 176.0° |
| C06 | N04 | C05 | H052 | 69.1° | 64.0° |
| N04 | C06 | H063 | H062 | 120.0° | 120.0° |
| N04 | C06 | H063 | H061 | 120.0° | 120.0° |
| N04 | C06 | H062 | H061 | 120.0° | 119.9° |
| C06 | N04 | C16 | H162 | 59.5° | 174.0° |
| C06 | N04 | C16 | H161 | 58.6° | 54.0° |
| N04 | C05 | H051 | H053 | 120.0° | 120.0° |
| N04 | C05 | H051 | H052 | 120.0° | 120.0° |
| N04 | C05 | H053 | H052 | 120.0° | 120.0° |
| C05 | N04 | C06 | H063 | 54.3° | 176.1° |
| C05 | N04 | C06 | H062 | 65.7° | 56.0° |
| C05 | N04 | C06 | H061 | 174.3° | 63.9° |
| C05 | N04 | C16 | H162 | 67.2° | 50.0° |
| C05 | N04 | C16 | H161 | 174.7° | 70.0° |
| S01 | C19 | C21 | C12 | 177.7° | 179.8° |
| S01 | C19 | C21 | C14 | 178.8° | 179.5° |
| S01 | C19 | C12 | C13 | 177.6° | 179.6° |
| S01 | C19 | C12 | H121 | 2.4° | 0.3° |
| C19 | C21 | C14 | C22 | 1.4° | 0.2° |
| C21 | C19 | C12 | C13 | 0.1° | 0.2° |
| C19 | C21 | C14 | H141 | 178.6° | 179.8° |
| C21 | C19 | C12 | H121 | 179.9° | 179.9° |
| C14 | C21 | C19 | C12 | 1.1° | 0.3° |
| C21 | C14 | C22 | H141 | 180.0° | 180.0° |
| C21 | C14 | C22 | C13 | 0.5° | 0.0° |
| C21 | C14 | C22 | C23 | 179.2° | 179.9° |
| C19 | C12 | C13 | H121 | 180.0° | 179.9° |
| C19 | C12 | C13 | C22 | 1.1° | 0.1° |
| C19 | C12 | C13 | H131 | 178.9° | 180.0° |
| C14 | C22 | C13 | C12 | 0.8° | 0.0° |
| C14 | C22 | C13 | C23 | 179.7° | 179.9° |
| C14 | C22 | C23 | C07 | 59.0° | 100.0° |
| C14 | C22 | C23 | O02 | 178.6° | 140.0° |
| C14 | C22 | C13 | H131 | 179.2° | 179.9° |
| C14 | C22 | C23 | H231 | 61.0° | 20.1° |
| C12 | C13 | C22 | H131 | 180.0° | 180.0° |
| C12 | C13 | C22 | C23 | 179.5° | 180.0° |
| C13 | C22 | C23 | C07 | 120.7° | 80.0° |
| C13 | C22 | C23 | O02 | 1.7° | 40.1° |
| C13 | C22 | C14 | H141 | 179.5° | 180.0° |
| C13 | C22 | C23 | H231 | 119.2° | 160.0° |
| C22 | C13 | C12 | H121 | 178.9° | 180.0° |
| C22 | C23 | C07 | O02 | 119.7° | 120.0° |
| C22 | C23 | C07 | H231 | 120.1° | 120.0° |
| C22 | C23 | O02 | H231 | 116.4° | 120.0° |
| C23 | C22 | C13 | H131 | 0.5° | 0.0° |
| C23 | C22 | C14 | H141 | 0.8° | 0.1° |
| C22 | C23 | C07 | H072 | 180.0° | 60.0° |
| C22 | C23 | C07 | H071 | 60.0° | 180.0° |
| C22 | C23 | C07 | H073 | 60.0° | 59.9° |
| C22 | C23 | O02 | H021 | 180.0° | 60.1° |
| C07 | C23 | O02 | H231 | 119.2° | 120.0° |
| C23 | C07 | H072 | H071 | 120.0° | 120.0° |
| C23 | C07 | H072 | H073 | 120.0° | 120.0° |
| C23 | C07 | H071 | H073 | 120.0° | 120.0° |
| C07 | C23 | O02 | H021 | 55.6° | 60.0° |
| O02 | C23 | C07 | H072 | 60.3° | 60.0° |
| O02 | C23 | C07 | H071 | 179.6° | 60.0° |
| O02 | C23 | C07 | H073 | 59.7° | 180.0° |
| H101 | C10 | C08 | H081 | 0.8° | 0.4° |
| H111 | C11 | C09 | H091 | 0.6° | 0.2° |
| H131 | C13 | C12 | H121 | 1.1° | 0.1° |
| H172 | C17 | C15 | H151 | 62.1° | 60.0° |
| H172 | C17 | C15 | H152 | 179.1° | 180.0° |
| H172 | C17 | C16 | H162 | 163.8° | 180.0° |
| H172 | C17 | C16 | H161 | 78.1° | 59.9° |
| H171 | C17 | C15 | H151 | 57.6° | 180.0° |
| H171 | C17 | C15 | H152 | 61.2° | 60.0° |
| H171 | C17 | C16 | H162 | 44.1° | 60.0° |
| H171 | C17 | C16 | H161 | 162.2° | 180.0° |
| H231 | C23 | C07 | H072 | 59.9° | 180.0° |
| H231 | C23 | C07 | H071 | 60.1° | 60.0° |
| H231 | C23 | C07 | H073 | 180.0° | 60.1° |
| H231 | C23 | O02 | H021 | 63.6° | 180.0° |
| H051 | C05 | H053 | H052 | 120.0° | 120.0° |
| H063 | C06 | H062 | H061 | 120.0° | 120.0° |
| H072 | C07 | H071 | H073 | 120.0° | 119.9° |
| H081 | C08 | C09 | H091 | 0.2° | 0.1° |
