T8A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.22Å | |
| C02 | C03 | sing | 1.51Å | 1.50Å | |
| C02 | N05 | sing | 1.35Å | 1.36Å | |
| N05 | C06 | sing | 1.47Å | 1.46Å | |
| C06 | C07 | sing | 1.51Å | 1.50Å | |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C20 | sing | 1.53Å | 1.53Å | |
| N05 | C20 | sing | 1.47Å | 1.46Å | |
| C07 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 119.0° | 120.0° |
| O01 | C02 | N05 | 122.3° | 120.0° |
| C03 | C02 | N05 | 118.6° | 120.0° |
| C02 | C03 | H031 | 109.5° | 109.6° |
| C02 | C03 | H1 | 109.5° | 109.4° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | N05 | C06 | 120.4° | 121.3° |
| C02 | N05 | C20 | 127.1° | 121.8° |
| N05 | C06 | C07 | 110.3° | 109.5° |
| C06 | N05 | C20 | 112.4° | 116.9° |
| N05 | C06 | H061 | 109.3° | 109.0° |
| N05 | C06 | H062 | 109.3° | 110.0° |
| C06 | C07 | C08 | 119.1° | 117.8° |
| C06 | C07 | C12 | 121.0° | 122.3° |
| C07 | C06 | H061 | 109.3° | 109.4° |
| C07 | C06 | H062 | 109.3° | 109.4° |
| C07 | C08 | C09 | 120.7° | 120.5° |
| C08 | C07 | C12 | 119.8° | 119.9° |
| C07 | C08 | H081 | 119.7° | 119.8° |
| C08 | C09 | C10 | 120.0° | 119.7° |
| C09 | C08 | H081 | 119.7° | 119.7° |
| C08 | C09 | H091 | 120.0° | 120.1° |
| C09 | C10 | C11 | 120.0° | 119.9° |
| C09 | C10 | H101 | 120.0° | 120.1° |
| C10 | C09 | H091 | 120.0° | 120.2° |
| C10 | C11 | C12 | 120.9° | 120.6° |
| C11 | C10 | H101 | 120.0° | 120.1° |
| C10 | C11 | H111 | 119.5° | 119.7° |
| C11 | C12 | C13 | 119.9° | 117.6° |
| C11 | C12 | C07 | 118.6° | 119.5° |
| C12 | C11 | H111 | 119.5° | 119.7° |
| C12 | C13 | C14 | 113.7° | 109.2° |
| C12 | C13 | C20 | 112.3° | 110.9° |
| C13 | C12 | C07 | 121.5° | 122.9° |
| C12 | C13 | H131 | 106.8° | 109.2° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C15 | C14 | C13 | 120.9° | 120.0° |
| C15 | C14 | C19 | 118.1° | 120.0° |
| C14 | C15 | H151 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | H151 | 119.6° | 120.0° |
| C15 | C16 | H161 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C16 | C17 | H171 | 120.1° | 120.0° |
| C17 | C16 | H161 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C18 | C17 | H171 | 120.2° | 120.0° |
| C17 | C18 | H181 | 119.9° | 120.0° |
| C18 | C19 | C14 | 120.9° | 120.0° |
| C19 | C18 | H181 | 119.9° | 120.0° |
| C18 | C19 | H191 | 119.6° | 120.0° |
| C14 | C13 | C20 | 110.1° | 109.2° |
| C13 | C14 | C19 | 121.0° | 120.0° |
| C14 | C13 | H131 | 106.8° | 109.2° |
| C13 | C20 | N05 | 110.4° | 107.9° |
| C20 | C13 | H131 | 106.7° | 109.2° |
| C13 | C20 | H201 | 109.2° | 109.8° |
| C13 | C20 | H202 | 109.3° | 109.8° |
| N05 | C20 | H201 | 109.2° | 109.8° |
| N05 | C20 | H202 | 109.2° | 109.8° |
| C14 | C19 | H191 | 119.6° | 120.0° |
| H201 | C20 | H202 | 109.5° | 109.8° |
| H031 | C03 | H1 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H1 | C03 | H032 | 109.5° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | N05 | 179.6° | 179.9° |
| O01 | C02 | N05 | C06 | 13.4° | 4.8° |
| O01 | C02 | N05 | C20 | 165.1° | 173.7° |
| O01 | C02 | C03 | H031 | 0.0° | 95.3° |
| O01 | C02 | C03 | H1 | 120.0° | 24.7° |
| O01 | C02 | C03 | H032 | 120.0° | 144.6° |
| C03 | C02 | N05 | C06 | 166.2° | 175.1° |
| C03 | C02 | N05 | C20 | 15.4° | 6.4° |
| C02 | C03 | H031 | H1 | 120.0° | 120.0° |
| C02 | C03 | H031 | H032 | 120.0° | 120.1° |
| C02 | C03 | H1 | H032 | 120.0° | 120.0° |
| C02 | N05 | C06 | C20 | 178.7° | 178.6° |
| C02 | N05 | C06 | C07 | 123.0° | 135.6° |
| C02 | N05 | C20 | C13 | 112.6° | 116.5° |
| C02 | N05 | C20 | H201 | 127.2° | 123.9° |
| C02 | N05 | C20 | H202 | 7.5° | 3.1° |
| N05 | C02 | C03 | H031 | 179.6° | 84.6° |
| N05 | C02 | C03 | H1 | 59.6° | 155.4° |
| N05 | C02 | C03 | H032 | 60.4° | 35.5° |
| C02 | N05 | C06 | H061 | 116.8° | 16.0° |
| C02 | N05 | C06 | H062 | 2.9° | 104.1° |
| N05 | C06 | C07 | H061 | 120.1° | 119.4° |
| N05 | C06 | C07 | H062 | 120.2° | 120.6° |
| N05 | C06 | C07 | C08 | 157.5° | 167.8° |
| C06 | N05 | C20 | C13 | 65.9° | 64.9° |
| N05 | C06 | C07 | C12 | 22.9° | 13.1° |
| C06 | N05 | C20 | H201 | 54.2° | 54.7° |
| C06 | N05 | C20 | H202 | 173.9° | 175.5° |
| N05 | C06 | H061 | H062 | 119.6° | 120.4° |
| C06 | C07 | C08 | C12 | 179.6° | 179.1° |
| C06 | C07 | C08 | C09 | 180.0° | 179.5° |
| C06 | C07 | C12 | C11 | 179.5° | 178.9° |
| C06 | C07 | C12 | C13 | 1.0° | 2.3° |
| C07 | C06 | N05 | C20 | 55.6° | 45.8° |
| C07 | C06 | H061 | H062 | 119.6° | 119.9° |
| C06 | C07 | C08 | H081 | 0.0° | 0.4° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.2° | 0.5° |
| C08 | C07 | C12 | C11 | 0.8° | 0.2° |
| C08 | C07 | C12 | C13 | 179.3° | 178.6° |
| C08 | C07 | C06 | H061 | 82.4° | 48.4° |
| C08 | C07 | C06 | H062 | 37.4° | 71.5° |
| C07 | C08 | C09 | H091 | 179.9° | 179.3° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.1° | 0.2° |
| C09 | C08 | C07 | C12 | 0.3° | 0.4° |
| C08 | C09 | C10 | H101 | 179.9° | 179.5° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.4° | 0.4° |
| C10 | C09 | C08 | H081 | 179.8° | 179.3° |
| C09 | C10 | C11 | H111 | 179.6° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 179.4° | 178.3° |
| C10 | C11 | C12 | C07 | 0.9° | 0.6° |
| C11 | C10 | C09 | H091 | 179.9° | 179.7° |
| C11 | C12 | C13 | C07 | 178.5° | 178.8° |
| C11 | C12 | C13 | C14 | 46.1° | 40.7° |
| C11 | C12 | C13 | C20 | 171.9° | 161.0° |
| C12 | C11 | C10 | H101 | 179.6° | 180.0° |
| C11 | C12 | C13 | H131 | 71.4° | 78.7° |
| C12 | C13 | C14 | C15 | 123.8° | 118.6° |
| C12 | C13 | C14 | C20 | 127.0° | 121.4° |
| C12 | C13 | C14 | H131 | 117.5° | 119.3° |
| C12 | C13 | C20 | H131 | 116.7° | 120.3° |
| C12 | C13 | C20 | N05 | 40.1° | 47.5° |
| C12 | C13 | C14 | C19 | 56.4° | 61.4° |
| C12 | C13 | C20 | H201 | 80.1° | 72.1° |
| C12 | C13 | C20 | H202 | 160.2° | 167.1° |
| C13 | C12 | C11 | H111 | 0.6° | 1.6° |
| C14 | C15 | C16 | H151 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.4° | 0.3° |
| C15 | C14 | C19 | C18 | 0.2° | 0.0° |
| C15 | C14 | C13 | C19 | 179.7° | 180.0° |
| C15 | C14 | C13 | C20 | 109.2° | 120.0° |
| C15 | C14 | C13 | H131 | 6.3° | 0.7° |
| C14 | C15 | C16 | H161 | 179.6° | 179.6° |
| C15 | C14 | C19 | H191 | 179.9° | 179.9° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.5° |
| C16 | C15 | C14 | C13 | 179.9° | 180.0° |
| C16 | C15 | C14 | C19 | 0.4° | 0.0° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.4° |
| C16 | C17 | C18 | C19 | 0.0° | 0.5° |
| C17 | C16 | C15 | H151 | 179.6° | 180.0° |
| C16 | C17 | C18 | H181 | 180.0° | 179.4° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.0° | 0.3° |
| C18 | C17 | C16 | H161 | 179.7° | 179.4° |
| C17 | C18 | C19 | H191 | 180.0° | 179.6° |
| C18 | C19 | C14 | C13 | 179.9° | 180.0° |
| C18 | C19 | C14 | H191 | 180.0° | 179.9° |
| C19 | C18 | C17 | H171 | 180.0° | 180.0° |
| C14 | C13 | C20 | H131 | 115.6° | 119.3° |
| C14 | C13 | C20 | N05 | 167.8° | 167.8° |
| C14 | C13 | C12 | C07 | 135.4° | 140.5° |
| C13 | C14 | C15 | H151 | 0.1° | 0.3° |
| C14 | C13 | C20 | H201 | 47.7° | 48.2° |
| C14 | C13 | C20 | H202 | 72.0° | 72.6° |
| C13 | C14 | C19 | H191 | 0.1° | 0.1° |
| C13 | C20 | N05 | H201 | 120.1° | 119.6° |
| C13 | C20 | N05 | H202 | 120.2° | 119.6° |
| C20 | C13 | C12 | C07 | 9.6° | 20.2° |
| C20 | C13 | C14 | C19 | 70.6° | 60.0° |
| C13 | C20 | H201 | H202 | 119.6° | 120.8° |
| N05 | C20 | C13 | H131 | 76.6° | 72.8° |
| N05 | C20 | H201 | H202 | 119.6° | 120.8° |
| C20 | N05 | C06 | H061 | 64.5° | 165.4° |
| C20 | N05 | C06 | H062 | 175.8° | 74.5° |
| C07 | C12 | C13 | H131 | 107.1° | 100.1° |
| C12 | C07 | C06 | H061 | 97.3° | 132.5° |
| C12 | C07 | C06 | H062 | 143.0° | 107.6° |
| C12 | C07 | C08 | H081 | 179.7° | 179.5° |
| C07 | C12 | C11 | H111 | 179.1° | 179.5° |
| C19 | C14 | C13 | H131 | 173.9° | 179.3° |
| C19 | C14 | C15 | H151 | 179.6° | 179.7° |
| C14 | C19 | C18 | H181 | 180.0° | 179.7° |
| H101 | C10 | C09 | H091 | 0.1° | 0.6° |
| H101 | C10 | C11 | H111 | 0.4° | 0.0° |
| H131 | C13 | C20 | H201 | 163.2° | 167.6° |
| H131 | C13 | C20 | H202 | 43.5° | 46.8° |
| H151 | C15 | C16 | H161 | 0.4° | 0.1° |
| H171 | C17 | C16 | H161 | 0.3° | 0.1° |
| H171 | C17 | C18 | H181 | 0.0° | 0.0° |
| H031 | C03 | H1 | H032 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.8° |
| H181 | C18 | C19 | H191 | 0.0° | 0.4° |
