T2E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | C04 | doub | 1.32Å | 1.33Å | Aromatic |
| N05 | C06 | sing | 1.32Å | 1.32Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| O17 | C15 | doub | 1.22Å | 1.26Å | |
| N08 | C07 | sing | 1.46Å | 1.47Å | |
| N08 | C09 | sing | 1.39Å | 1.46Å | |
| C03 | C07 | sing | 1.51Å | 1.54Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| O16 | C15 | sing | 1.35Å | 1.27Å | |
| C15 | C14 | sing | 1.47Å | 1.55Å | |
| C01 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | N18 | sing | 1.40Å | 1.45Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| N08 | H10 | sing | 0.97Å | 1.00Å | |
| N18 | H11 | sing | 0.97Å | 1.00Å | |
| N18 | H12 | sing | 0.97Å | 1.00Å | |
| O16 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | N05 | C06 | 122.5° | 121.8° |
| N05 | C04 | C03 | 120.9° | 120.7° |
| N05 | C04 | H5 | 119.5° | 119.6° |
| N05 | C06 | C01 | 119.8° | 120.8° |
| N05 | C06 | H6 | 120.1° | 119.6° |
| C04 | C03 | C07 | 121.0° | 120.4° |
| C04 | C03 | C02 | 118.0° | 119.2° |
| C03 | C04 | H5 | 119.6° | 119.6° |
| C06 | C01 | C02 | 119.4° | 119.1° |
| C06 | C01 | H3 | 120.3° | 120.4° |
| C01 | C06 | H6 | 120.1° | 119.6° |
| O17 | C15 | O16 | 116.3° | 120.0° |
| O17 | C15 | C14 | 124.0° | 120.0° |
| C07 | N08 | C09 | 118.3° | 119.9° |
| N08 | C07 | C03 | 114.1° | 109.5° |
| N08 | C07 | H7 | 108.3° | 109.5° |
| N08 | C07 | H8 | 108.3° | 109.5° |
| C07 | N08 | H10 | 107.2° | 120.1° |
| N08 | C09 | C14 | 124.9° | 120.1° |
| N08 | C09 | C10 | 115.2° | 120.2° |
| C09 | N08 | H10 | 107.2° | 120.0° |
| C07 | C03 | C02 | 120.9° | 120.4° |
| C03 | C07 | H7 | 108.3° | 109.5° |
| C03 | C07 | H8 | 108.3° | 109.5° |
| C03 | C02 | C01 | 119.4° | 118.4° |
| C03 | C02 | H4 | 120.3° | 120.8° |
| O16 | C15 | C14 | 119.6° | 120.0° |
| C15 | O16 | H13 | 109.5° | 117.0° |
| C15 | C14 | C09 | 125.6° | 120.2° |
| C15 | C14 | C13 | 116.2° | 120.2° |
| C02 | C01 | H3 | 120.3° | 120.4° |
| C01 | C02 | H4 | 120.3° | 120.8° |
| C14 | C09 | C10 | 120.0° | 119.8° |
| C09 | C14 | C13 | 118.1° | 119.6° |
| C09 | C10 | C11 | 120.8° | 120.2° |
| C09 | C10 | H1 | 119.6° | 119.9° |
| C14 | C13 | C12 | 121.5° | 119.8° |
| C14 | C13 | H2 | 119.3° | 120.1° |
| C10 | C11 | C12 | 120.0° | 120.4° |
| C11 | C10 | H1 | 119.6° | 119.9° |
| C10 | C11 | H9 | 120.0° | 119.8° |
| C13 | C12 | C11 | 119.6° | 120.2° |
| C13 | C12 | N18 | 120.8° | 119.9° |
| C12 | C13 | H2 | 119.3° | 120.1° |
| C11 | C12 | N18 | 119.6° | 119.9° |
| C12 | C11 | H9 | 120.0° | 119.9° |
| C12 | N18 | H11 | 109.5° | 120.0° |
| C12 | N18 | H12 | 109.5° | 120.0° |
| H7 | C07 | H8 | 109.5° | 109.4° |
| H11 | N18 | H12 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C04 | C03 | H5 | 180.0° | 179.9° |
| C04 | N05 | C06 | C01 | 0.4° | 0.5° |
| N05 | C04 | C03 | C07 | 179.8° | 180.0° |
| N05 | C04 | C03 | C02 | 0.7° | 0.0° |
| C04 | N05 | C06 | H6 | 179.6° | 180.0° |
| C06 | N05 | C04 | C03 | 0.7° | 0.3° |
| N05 | C06 | C01 | H6 | 180.0° | 179.5° |
| N05 | C06 | C01 | C02 | 0.2° | 0.5° |
| N05 | C06 | C01 | H3 | 179.8° | 179.7° |
| C06 | N05 | C04 | H5 | 179.3° | 179.8° |
| C04 | C03 | C07 | N08 | 97.5° | 90.0° |
| C04 | C03 | C07 | C02 | 179.1° | 180.0° |
| C04 | C03 | C02 | C01 | 0.6° | 0.0° |
| C04 | C03 | C02 | H4 | 179.5° | 180.0° |
| C04 | C03 | C07 | H7 | 141.8° | 30.0° |
| C04 | C03 | C07 | H8 | 23.2° | 150.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.3° |
| C06 | C01 | C02 | H3 | 180.0° | 179.8° |
| C06 | C01 | C02 | H4 | 179.7° | 179.7° |
| O17 | C15 | O16 | C14 | 179.2° | 180.0° |
| O17 | C15 | C14 | C09 | 32.0° | 5.3° |
| O17 | C15 | C14 | C13 | 149.6° | 174.2° |
| O17 | C15 | O16 | H13 | 0.0° | 0.0° |
| C07 | N08 | C09 | H10 | 121.2° | 180.0° |
| N08 | C07 | C03 | H7 | 120.7° | 120.0° |
| N08 | C07 | C03 | H8 | 120.7° | 120.0° |
| N08 | C07 | C03 | C02 | 83.4° | 90.0° |
| C07 | N08 | C09 | C14 | 119.7° | 174.3° |
| C07 | N08 | C09 | C10 | 59.9° | 5.8° |
| N08 | C07 | H7 | H8 | 117.9° | 120.0° |
| C09 | N08 | C07 | C03 | 109.3° | 180.0° |
| N08 | C09 | C14 | C15 | 1.8° | 0.1° |
| N08 | C09 | C14 | C10 | 179.6° | 179.9° |
| N08 | C09 | C14 | C13 | 179.9° | 179.4° |
| N08 | C09 | C10 | C11 | 178.8° | 180.0° |
| N08 | C09 | C10 | H1 | 1.2° | 0.3° |
| C09 | N08 | C07 | H7 | 11.4° | 60.0° |
| C09 | N08 | C07 | H8 | 130.0° | 60.0° |
| C07 | C03 | C02 | C01 | 179.6° | 180.0° |
| C07 | C03 | C02 | H4 | 0.4° | 0.0° |
| C07 | C03 | C04 | H5 | 0.2° | 0.1° |
| C03 | C07 | H7 | H8 | 117.9° | 120.0° |
| C03 | C07 | N08 | H10 | 12.0° | 0.0° |
| C03 | C02 | C01 | H4 | 180.0° | 180.0° |
| C03 | C02 | C01 | H3 | 179.7° | 180.0° |
| C02 | C03 | C04 | H5 | 179.3° | 179.9° |
| C02 | C03 | C07 | H7 | 37.2° | 150.0° |
| C02 | C03 | C07 | H8 | 155.9° | 30.0° |
| O16 | C15 | C14 | C09 | 147.2° | 174.8° |
| O16 | C15 | C14 | C13 | 31.2° | 5.8° |
| C15 | C14 | C09 | C13 | 178.4° | 179.5° |
| C15 | C14 | C09 | C10 | 178.7° | 180.0° |
| C15 | C14 | C13 | C12 | 179.0° | 179.7° |
| C15 | C14 | C13 | H2 | 1.0° | 0.3° |
| C14 | C15 | O16 | H13 | 179.2° | 180.0° |
| C02 | C01 | C06 | H6 | 179.8° | 180.0° |
| C14 | C09 | C10 | C11 | 1.6° | 0.1° |
| C09 | C14 | C13 | C12 | 0.5° | 0.8° |
| C14 | C09 | C10 | H1 | 178.4° | 179.7° |
| C09 | C14 | C13 | H2 | 179.5° | 179.7° |
| C14 | C09 | N08 | H10 | 119.1° | 5.7° |
| C10 | C09 | C14 | C13 | 0.3° | 0.5° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 3.0° | 0.3° |
| C09 | C10 | C11 | H9 | 177.0° | 179.6° |
| C10 | C09 | N08 | H10 | 61.4° | 174.2° |
| C14 | C13 | C12 | H2 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 1.9° | 0.5° |
| C14 | C13 | C12 | N18 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 3.1° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | N18 | 178.5° | 179.5° |
| C13 | C12 | C11 | N18 | 178.4° | 179.5° |
| C13 | C12 | C11 | H9 | 176.9° | 179.9° |
| C13 | C12 | N18 | H11 | 180.0° | 0.0° |
| C13 | C12 | N18 | H12 | 60.0° | 179.9° |
| C12 | C11 | C10 | H1 | 177.0° | 180.0° |
| C11 | C12 | C13 | H2 | 178.1° | 180.0° |
| C11 | C12 | N18 | H11 | 1.6° | 179.5° |
| C11 | C12 | N18 | H12 | 118.4° | 0.6° |
| N18 | C12 | C13 | H2 | 0.3° | 0.5° |
| N18 | C12 | C11 | H9 | 1.5° | 0.6° |
| C12 | N18 | H11 | H12 | 120.0° | 179.9° |
| H1 | C10 | C11 | H9 | 3.0° | 0.1° |
| H3 | C01 | C02 | H4 | 0.3° | 0.0° |
| H3 | C01 | C06 | H6 | 0.2° | 0.2° |
| H7 | C07 | N08 | H10 | 132.7° | 120.0° |
| H8 | C07 | N08 | H10 | 108.7° | 120.0° |
