T0W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | N3 | doub | 1.29Å | 1.31Å | Aromatic |
| N4 | C10 | sing | 1.35Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C9 | sing | 1.46Å | 1.45Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| O2 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| C7 | O1 | sing | 1.34Å | 1.37Å | Aromatic |
| C7 | C4 | doub | 1.35Å | 1.34Å | Aromatic |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| O1 | C6 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | doub | 1.35Å | 1.34Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N4 | C10 | 109.3° | 110.3° |
| N4 | N3 | N2 | 107.8° | 109.5° |
| N4 | C10 | C11 | 131.2° | 133.1° |
| N4 | C10 | C15 | 108.1° | 107.7° |
| C10 | C11 | C12 | 116.7° | 119.9° |
| C11 | C10 | C15 | 120.7° | 119.3° |
| C10 | C11 | H4 | 121.7° | 120.0° |
| C11 | C12 | C13 | 122.1° | 120.7° |
| C12 | C11 | H4 | 121.7° | 120.0° |
| C11 | C12 | H8 | 119.0° | 119.6° |
| N3 | N2 | C15 | 110.3° | 106.4° |
| N3 | N2 | C9 | 119.6° | 126.8° |
| C10 | C15 | N2 | 104.6° | 106.1° |
| C10 | C15 | C14 | 122.6° | 119.9° |
| C12 | C13 | C14 | 122.2° | 120.5° |
| C13 | C12 | H8 | 119.0° | 119.6° |
| C12 | C13 | H9 | 118.9° | 119.8° |
| C15 | N2 | C9 | 130.1° | 126.8° |
| N2 | C15 | C14 | 132.8° | 134.0° |
| N2 | C9 | C8 | 113.2° | 109.5° |
| N2 | C9 | H6 | 108.5° | 109.5° |
| N2 | C9 | H7 | 108.5° | 109.4° |
| C15 | C14 | C13 | 115.8° | 119.7° |
| C15 | C14 | H1 | 122.1° | 120.1° |
| C9 | C8 | O2 | 120.9° | 120.0° |
| C9 | C8 | N1 | 117.4° | 120.0° |
| C8 | C9 | H6 | 108.5° | 109.5° |
| C8 | C9 | H7 | 108.5° | 109.5° |
| C13 | C14 | H1 | 122.1° | 120.2° |
| C14 | C13 | H9 | 118.9° | 119.8° |
| O2 | C8 | N1 | 121.7° | 120.0° |
| C8 | N1 | C3 | 120.8° | 120.0° |
| C8 | N1 | C2 | 122.8° | 120.0° |
| O1 | C7 | C4 | 110.5° | 108.5° |
| C7 | O1 | C6 | 106.4° | 109.5° |
| O1 | C7 | H5 | 124.7° | 125.8° |
| C7 | C4 | C3 | 127.2° | 126.6° |
| C7 | C4 | C5 | 106.0° | 106.8° |
| C4 | C7 | H5 | 124.8° | 125.7° |
| C3 | N1 | C2 | 116.3° | 120.0° |
| N1 | C3 | C4 | 113.4° | 109.5° |
| N1 | C3 | H10 | 108.5° | 109.4° |
| N1 | C3 | H11 | 108.5° | 109.5° |
| N1 | C2 | C1 | 113.4° | 109.5° |
| N1 | C2 | H15 | 108.5° | 109.5° |
| N1 | C2 | H16 | 108.5° | 109.5° |
| O1 | C6 | C5 | 110.1° | 108.4° |
| O1 | C6 | H3 | 124.9° | 125.8° |
| C3 | C4 | C5 | 126.8° | 126.6° |
| C4 | C3 | H10 | 108.5° | 109.5° |
| C4 | C3 | H11 | 108.5° | 109.5° |
| C4 | C5 | C6 | 107.0° | 106.9° |
| C4 | C5 | H2 | 126.5° | 126.6° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.4° |
| C1 | C2 | H15 | 108.5° | 109.4° |
| C1 | C2 | H16 | 108.5° | 109.5° |
| C6 | C5 | H2 | 126.5° | 126.5° |
| C5 | C6 | H3 | 124.9° | 125.8° |
| H6 | C9 | H7 | 109.4° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.4° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H15 | C2 | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N4 | C10 | C11 | 179.4° | 179.9° |
| N3 | N4 | C10 | C15 | 0.3° | 0.4° |
| N4 | N3 | N2 | C15 | 0.2° | 0.2° |
| N4 | N3 | N2 | C9 | 178.5° | 179.7° |
| N4 | C10 | C11 | C15 | 179.7° | 179.7° |
| N4 | C10 | C11 | C12 | 179.8° | 180.0° |
| C10 | N4 | N3 | N2 | 0.1° | 0.4° |
| N4 | C10 | C15 | N2 | 0.5° | 0.2° |
| N4 | C10 | C15 | C14 | 179.9° | 179.8° |
| N4 | C10 | C11 | H4 | 0.2° | 0.2° |
| C10 | C11 | C12 | H4 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| C11 | C10 | C15 | N2 | 179.3° | 180.0° |
| C11 | C10 | C15 | C14 | 0.2° | 0.0° |
| C10 | C11 | C12 | H8 | 179.8° | 180.0° |
| C12 | C11 | C10 | C15 | 0.1° | 0.2° |
| C11 | C12 | C13 | H8 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C11 | C12 | C13 | H9 | 179.5° | 180.0° |
| N3 | N2 | C15 | C10 | 0.4° | 0.0° |
| N3 | N2 | C15 | C9 | 178.0° | 179.9° |
| N3 | N2 | C15 | C14 | 179.8° | 180.0° |
| N3 | N2 | C9 | C8 | 97.7° | 90.0° |
| N3 | N2 | C9 | H6 | 141.7° | 150.1° |
| N3 | N2 | C9 | H7 | 22.8° | 30.1° |
| C10 | C15 | N2 | C14 | 179.4° | 180.0° |
| C10 | C15 | N2 | C9 | 178.4° | 179.9° |
| C10 | C15 | C14 | C13 | 0.1° | 0.3° |
| C10 | C15 | C14 | H1 | 179.9° | 180.0° |
| C15 | C10 | C11 | H4 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C12 | C13 | C14 | H9 | 180.0° | 179.9° |
| C12 | C13 | C14 | H1 | 179.6° | 180.0° |
| C13 | C12 | C11 | H4 | 179.8° | 180.0° |
| C15 | N2 | C9 | C8 | 84.4° | 90.0° |
| N2 | C15 | C14 | C13 | 179.4° | 179.8° |
| N2 | C15 | C14 | H1 | 0.6° | 0.0° |
| C15 | N2 | C9 | H6 | 36.1° | 30.0° |
| C15 | N2 | C9 | H7 | 155.0° | 150.0° |
| C9 | N2 | C15 | C14 | 2.2° | 0.1° |
| N2 | C9 | C8 | H6 | 120.6° | 120.0° |
| N2 | C9 | C8 | H7 | 120.6° | 120.0° |
| N2 | C9 | C8 | O2 | 8.3° | 0.0° |
| N2 | C9 | C8 | N1 | 170.7° | 180.0° |
| N2 | C9 | H6 | H7 | 118.3° | 119.9° |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C15 | C14 | C13 | H9 | 179.6° | 179.8° |
| C9 | C8 | O2 | N1 | 179.0° | 179.9° |
| C9 | C8 | N1 | C3 | 167.7° | 180.0° |
| C9 | C8 | N1 | C2 | 10.1° | 0.1° |
| C8 | C9 | H6 | H7 | 118.3° | 120.1° |
| C14 | C13 | C12 | H8 | 179.5° | 179.8° |
| O2 | C8 | N1 | C3 | 13.3° | 0.0° |
| O2 | C8 | N1 | C2 | 169.0° | 180.0° |
| O2 | C8 | C9 | H6 | 128.9° | 120.0° |
| O2 | C8 | C9 | H7 | 112.2° | 120.0° |
| C8 | N1 | C3 | C2 | 177.9° | 180.0° |
| C8 | N1 | C3 | C4 | 123.4° | 90.0° |
| C8 | N1 | C2 | C1 | 79.9° | 90.0° |
| N1 | C8 | C9 | H6 | 50.2° | 60.1° |
| N1 | C8 | C9 | H7 | 68.7° | 60.0° |
| C8 | N1 | C3 | H10 | 2.8° | 30.0° |
| C8 | N1 | C3 | H11 | 116.0° | 149.9° |
| C8 | N1 | C2 | H15 | 40.7° | 150.0° |
| C8 | N1 | C2 | H16 | 159.5° | 30.1° |
| O1 | C7 | C4 | H5 | 180.0° | 180.0° |
| O1 | C7 | C4 | C3 | 179.0° | 179.7° |
| O1 | C7 | C4 | C5 | 0.6° | 0.0° |
| C7 | O1 | C6 | C5 | 0.2° | 0.1° |
| C7 | O1 | C6 | H3 | 179.8° | 180.0° |
| C7 | C4 | C3 | N1 | 82.7° | 90.3° |
| C4 | C7 | O1 | C6 | 0.3° | 0.0° |
| C7 | C4 | C3 | C5 | 178.1° | 179.6° |
| C7 | C4 | C5 | C6 | 0.7° | 0.0° |
| C7 | C4 | C5 | H2 | 179.2° | 180.0° |
| C7 | C4 | C3 | H10 | 37.8° | 29.7° |
| C7 | C4 | C3 | H11 | 156.7° | 149.6° |
| N1 | C3 | C4 | H10 | 120.6° | 120.0° |
| N1 | C3 | C4 | H11 | 120.6° | 120.1° |
| N1 | C3 | C4 | C5 | 95.3° | 90.0° |
| C3 | N1 | C2 | C1 | 102.3° | 90.0° |
| N1 | C3 | H10 | H11 | 118.2° | 120.0° |
| C3 | N1 | C2 | H15 | 137.2° | 30.0° |
| C3 | N1 | C2 | H16 | 18.3° | 150.0° |
| C2 | N1 | C3 | C4 | 54.5° | 90.0° |
| N1 | C2 | C1 | H15 | 120.6° | 120.0° |
| N1 | C2 | C1 | H16 | 120.6° | 120.1° |
| C2 | N1 | C3 | H10 | 175.1° | 150.0° |
| C2 | N1 | C3 | H11 | 66.1° | 30.0° |
| N1 | C2 | C1 | H12 | 180.0° | 60.0° |
| N1 | C2 | C1 | H13 | 60.0° | 180.0° |
| N1 | C2 | C1 | H14 | 60.0° | 60.0° |
| N1 | C2 | H15 | H16 | 118.2° | 120.0° |
| O1 | C6 | C5 | C4 | 0.6° | 0.1° |
| O1 | C6 | C5 | H3 | 180.0° | 180.0° |
| O1 | C6 | C5 | H2 | 179.4° | 180.0° |
| C6 | O1 | C7 | H5 | 179.7° | 179.9° |
| C3 | C4 | C5 | C6 | 179.1° | 179.7° |
| C3 | C4 | C5 | H2 | 0.9° | 0.3° |
| C3 | C4 | C7 | H5 | 1.0° | 0.3° |
| C4 | C3 | H10 | H11 | 118.2° | 120.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| C5 | C4 | C7 | H5 | 179.4° | 180.0° |
| C5 | C4 | C3 | H10 | 144.1° | 150.0° |
| C5 | C4 | C3 | H11 | 25.3° | 30.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 119.9° |
| C1 | C2 | H15 | H16 | 118.2° | 120.0° |
| H1 | C14 | C13 | H9 | 0.4° | 0.0° |
| H2 | C5 | C6 | H3 | 0.6° | 0.0° |
| H4 | C11 | C12 | H8 | 0.2° | 0.2° |
| H8 | C12 | C13 | H9 | 0.5° | 0.2° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
| H12 | C1 | C2 | H15 | 59.4° | 60.0° |
| H12 | C1 | C2 | H16 | 59.4° | 179.9° |
| H13 | C1 | C2 | H15 | 179.4° | 60.0° |
| H13 | C1 | C2 | H16 | 60.6° | 59.9° |
| H14 | C1 | C2 | H15 | 60.6° | 180.0° |
| H14 | C1 | C2 | H16 | 179.4° | 60.0° |
