T1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.36Å | 1.40Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| N09 | C08 | sing | 1.46Å | 1.45Å | |
| C10 | N09 | sing | 1.38Å | 1.45Å | |
| N11 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | N11 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| N18 | C17 | sing | 1.39Å | 1.36Å | Aromatic |
| C02 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N18 | sing | 1.37Å | 1.33Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.6° | 120.1° |
| O01 | C02 | C07 | 119.4° | 120.1° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | C04 | 119.5° | 120.0° |
| C03 | C02 | C07 | 120.0° | 119.9° |
| C02 | C03 | H031 | 120.3° | 120.0° |
| C03 | C04 | C05 | 120.7° | 120.1° |
| C04 | C03 | H031 | 120.3° | 120.0° |
| C03 | C04 | H041 | 119.7° | 120.0° |
| C04 | C05 | C06 | 119.9° | 120.1° |
| C05 | C04 | H041 | 119.7° | 120.0° |
| C04 | C05 | H051 | 120.1° | 120.0° |
| C05 | C06 | C07 | 119.3° | 120.1° |
| C06 | C05 | H051 | 120.0° | 119.9° |
| C05 | C06 | H061 | 120.3° | 119.9° |
| C06 | C07 | C08 | 121.1° | 120.0° |
| C06 | C07 | C02 | 120.6° | 120.0° |
| C07 | C06 | H061 | 120.4° | 120.0° |
| C07 | C08 | N09 | 110.8° | 109.5° |
| C08 | C07 | C02 | 118.3° | 120.0° |
| C07 | C08 | H081 | 109.1° | 109.4° |
| C07 | C08 | H082 | 109.1° | 109.4° |
| C08 | N09 | C10 | 118.6° | 120.0° |
| N09 | C08 | H081 | 109.2° | 109.5° |
| N09 | C08 | H082 | 109.1° | 109.5° |
| C08 | N09 | H091 | 107.1° | 120.0° |
| N09 | C10 | N11 | 124.4° | 125.0° |
| N09 | C10 | N18 | 127.6° | 125.1° |
| C10 | N09 | H091 | 107.1° | 120.0° |
| C10 | N11 | C12 | 108.8° | 109.6° |
| N11 | C10 | N18 | 108.0° | 109.9° |
| N11 | C12 | C13 | 132.8° | 133.4° |
| N11 | C12 | C17 | 107.2° | 107.1° |
| C12 | C13 | C14 | 119.8° | 119.7° |
| C13 | C12 | C17 | 120.0° | 119.6° |
| C12 | C13 | H131 | 120.1° | 120.2° |
| C13 | C14 | C15 | 120.1° | 120.5° |
| C14 | C13 | H131 | 120.1° | 120.1° |
| C13 | C14 | H141 | 119.9° | 119.8° |
| C14 | C15 | C16 | 119.9° | 120.4° |
| C14 | C15 | H151 | 120.0° | 119.8° |
| C15 | C14 | H141 | 119.9° | 119.7° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C16 | C15 | H151 | 120.1° | 119.8° |
| C15 | C16 | H161 | 120.0° | 120.1° |
| C16 | C17 | N18 | 133.2° | 133.9° |
| C16 | C17 | C12 | 120.1° | 119.9° |
| C17 | C16 | H161 | 119.9° | 120.0° |
| C17 | N18 | C10 | 109.3° | 107.3° |
| N18 | C17 | C12 | 106.7° | 106.2° |
| C17 | N18 | H181 | 125.4° | 126.4° |
| C10 | N18 | H181 | 125.3° | 126.4° |
| H081 | C08 | H082 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C07 | 179.4° | 179.7° |
| O01 | C02 | C03 | C04 | 179.8° | 180.0° |
| O01 | C02 | C07 | C06 | 179.9° | 179.8° |
| O01 | C02 | C07 | C08 | 0.7° | 0.0° |
| O01 | C02 | C03 | H031 | 0.2° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C03 | C02 | C07 | C06 | 0.7° | 0.5° |
| C03 | C02 | C07 | C08 | 179.9° | 179.7° |
| C02 | C03 | C04 | H041 | 179.2° | 180.0° |
| C03 | C02 | O01 | H011 | 180.0° | 89.7° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.0° |
| C04 | C03 | C02 | C07 | 0.9° | 0.3° |
| C03 | C04 | C05 | H051 | 179.5° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.4° | 0.2° |
| C05 | C04 | C03 | H031 | 179.2° | 180.0° |
| C04 | C05 | C06 | H061 | 179.7° | 180.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.8° |
| C05 | C06 | C07 | C08 | 179.6° | 179.8° |
| C05 | C06 | C07 | C02 | 0.4° | 0.5° |
| C06 | C05 | C04 | H041 | 179.5° | 180.0° |
| C06 | C07 | C08 | C02 | 179.2° | 179.7° |
| C06 | C07 | C08 | N09 | 121.0° | 99.8° |
| C07 | C06 | C05 | H051 | 179.7° | 179.8° |
| C06 | C07 | C08 | H081 | 118.8° | 20.3° |
| C06 | C07 | C08 | H082 | 0.8° | 140.2° |
| C07 | C08 | N09 | H081 | 120.2° | 120.0° |
| C07 | C08 | N09 | H082 | 120.2° | 120.0° |
| C07 | C08 | N09 | C10 | 169.9° | 179.9° |
| C08 | C07 | C06 | H061 | 0.4° | 0.0° |
| C07 | C08 | H081 | H082 | 119.4° | 119.9° |
| C07 | C08 | N09 | H091 | 68.9° | 0.1° |
| C08 | N09 | C10 | H091 | 121.3° | 179.9° |
| C08 | N09 | C10 | N11 | 8.3° | 179.7° |
| N09 | C08 | C07 | C02 | 59.8° | 80.0° |
| C08 | N09 | C10 | N18 | 171.7° | 0.1° |
| N09 | C08 | H081 | H082 | 119.4° | 120.1° |
| N09 | C10 | N11 | N18 | 179.9° | 179.8° |
| N09 | C10 | N11 | C12 | 179.9° | 180.0° |
| N09 | C10 | N18 | C17 | 180.0° | 180.0° |
| C10 | N09 | C08 | H081 | 49.7° | 59.9° |
| C10 | N09 | C08 | H082 | 70.0° | 60.1° |
| N09 | C10 | N18 | H181 | 0.1° | 0.1° |
| C10 | N11 | C12 | C13 | 180.0° | 180.0° |
| N11 | C10 | N18 | C17 | 0.1° | 0.2° |
| C10 | N11 | C12 | C17 | 0.1° | 0.1° |
| N11 | C10 | N09 | H091 | 112.9° | 0.2° |
| N11 | C10 | N18 | H181 | 179.9° | 179.7° |
| N11 | C12 | C13 | C17 | 179.9° | 179.9° |
| N11 | C12 | C13 | C14 | 179.8° | 180.0° |
| N11 | C12 | C17 | C16 | 179.8° | 180.0° |
| N11 | C12 | C17 | N18 | 0.0° | 0.0° |
| C12 | N11 | C10 | N18 | 0.1° | 0.2° |
| N11 | C12 | C13 | H131 | 0.2° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.1° |
| C13 | C12 | C17 | C16 | 0.3° | 0.1° |
| C13 | C12 | C17 | N18 | 180.0° | 179.9° |
| C12 | C13 | C14 | H141 | 179.6° | 179.9° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C12 | C17 | 0.1° | 0.1° |
| C13 | C14 | C15 | H151 | 179.8° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C14 | C13 | H131 | 179.6° | 180.0° |
| C14 | C15 | C16 | H161 | 179.7° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | N18 | 179.9° | 180.0° |
| C15 | C16 | C17 | C12 | 0.5° | 0.0° |
| C16 | C15 | C14 | H141 | 179.8° | 180.0° |
| C16 | C17 | N18 | C12 | 179.7° | 180.0° |
| C16 | C17 | N18 | C10 | 179.6° | 179.9° |
| C17 | C16 | C15 | H151 | 179.7° | 180.0° |
| C16 | C17 | N18 | H181 | 0.4° | 0.2° |
| C17 | N18 | C10 | H181 | 180.0° | 179.9° |
| N18 | C17 | C16 | H161 | 0.1° | 0.0° |
| C07 | C02 | C03 | H031 | 179.2° | 179.7° |
| C02 | C07 | C06 | H061 | 179.6° | 179.7° |
| C02 | C07 | C08 | H081 | 60.4° | 160.0° |
| C02 | C07 | C08 | H082 | 180.0° | 40.1° |
| C07 | C02 | O01 | H011 | 0.6° | 90.0° |
| C10 | N18 | C17 | C12 | 0.0° | 0.1° |
| N18 | C10 | N09 | H091 | 67.0° | 180.0° |
| C17 | C12 | C13 | H131 | 179.9° | 179.9° |
| C12 | C17 | C16 | H161 | 179.5° | 180.0° |
| C12 | C17 | N18 | H181 | 179.9° | 179.8° |
| H131 | C13 | C14 | H141 | 0.4° | 0.0° |
| H151 | C15 | C14 | H141 | 0.2° | 0.1° |
| H151 | C15 | C16 | H161 | 0.3° | 0.0° |
| H031 | C03 | C04 | H041 | 0.8° | 0.0° |
| H041 | C04 | C05 | H051 | 0.5° | 0.0° |
| H051 | C05 | C06 | H061 | 0.3° | 0.0° |
| H081 | C08 | N09 | H091 | 170.9° | 119.9° |
| H082 | C08 | N09 | H091 | 51.3° | 120.0° |
