TAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C16 | sing | 1.40Å | 1.38Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N4 | sing | 1.47Å | 1.45Å | |
| N4 | C9 | sing | 1.38Å | 1.35Å | |
| N1 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.38Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| N | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.46Å | 1.46Å | |
| N3 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | C4 | sing | 1.54Å | 1.52Å | |
| C1 | C | sing | 1.54Å | 1.53Å | |
| O2 | C3 | sing | 1.43Å | 1.42Å | |
| C4 | O3 | sing | 1.44Å | 1.41Å | |
| C8 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C | C2 | sing | 1.54Å | 1.53Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| O3 | C2 | sing | 1.44Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| N5 | H22 | sing | 0.97Å | 1.00Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C16 | C17 | 120.9° | 120.1° |
| N5 | C16 | C15 | 120.9° | 120.1° |
| C16 | N5 | H22 | 109.5° | 120.0° |
| C16 | N5 | H23 | 109.5° | 120.0° |
| C16 | C17 | C18 | 120.6° | 119.9° |
| C17 | C16 | C15 | 118.2° | 119.9° |
| C16 | C17 | H20 | 119.7° | 120.0° |
| C17 | C18 | C13 | 121.2° | 120.1° |
| C18 | C17 | H20 | 119.7° | 120.0° |
| C17 | C18 | H21 | 119.4° | 120.0° |
| C16 | C15 | C14 | 120.5° | 119.9° |
| C16 | C15 | H19 | 119.7° | 120.1° |
| C18 | C13 | C14 | 118.3° | 120.2° |
| C18 | C13 | C12 | 120.9° | 119.9° |
| C13 | C18 | H21 | 119.4° | 119.9° |
| C15 | C14 | C13 | 121.2° | 120.1° |
| C15 | C14 | H18 | 119.4° | 119.9° |
| C14 | C15 | H19 | 119.7° | 120.0° |
| C14 | C13 | C12 | 120.9° | 120.0° |
| C13 | C14 | H18 | 119.4° | 120.0° |
| C13 | C12 | C11 | 112.7° | 109.4° |
| C13 | C12 | H16 | 108.7° | 109.5° |
| C13 | C12 | H17 | 108.6° | 109.5° |
| C12 | C11 | C10 | 112.6° | 109.5° |
| C12 | C11 | H14 | 108.7° | 109.5° |
| C12 | C11 | H15 | 108.7° | 109.5° |
| C11 | C12 | H16 | 108.7° | 109.5° |
| C11 | C12 | H17 | 108.7° | 109.5° |
| C11 | C10 | N4 | 111.2° | 109.5° |
| C11 | C10 | H12 | 109.0° | 109.5° |
| C11 | C10 | H13 | 109.0° | 109.5° |
| C10 | C11 | H14 | 108.7° | 109.4° |
| C10 | C11 | H15 | 108.7° | 109.5° |
| C10 | N4 | C9 | 124.3° | 120.0° |
| C10 | N4 | H9 | 105.7° | 119.9° |
| N4 | C10 | H12 | 109.0° | 109.4° |
| N4 | C10 | H13 | 109.1° | 109.5° |
| N4 | C9 | C6 | 123.8° | 120.8° |
| N4 | C9 | N3 | 117.9° | 120.8° |
| C9 | N4 | H9 | 105.7° | 120.1° |
| C5 | N1 | C6 | 103.7° | 109.5° |
| N1 | C5 | N | 114.1° | 109.9° |
| N1 | C5 | H4 | 122.9° | 125.0° |
| N1 | C6 | C9 | 133.0° | 134.7° |
| N1 | C6 | C7 | 110.4° | 107.1° |
| C5 | N | C7 | 105.5° | 107.5° |
| C5 | N | C4 | 128.0° | 126.3° |
| N | C5 | H4 | 123.0° | 125.0° |
| C6 | C9 | N3 | 118.2° | 118.5° |
| C9 | C6 | C7 | 116.6° | 118.2° |
| C9 | N3 | C8 | 118.5° | 121.2° |
| C6 | C7 | N | 106.2° | 106.0° |
| C6 | C7 | N2 | 126.5° | 119.0° |
| O1 | C1 | C4 | 110.4° | 110.5° |
| O1 | C1 | C | 111.0° | 110.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| O1 | C1 | H3 | 112.3° | 110.4° |
| C7 | N | C4 | 126.4° | 126.3° |
| N | C7 | N2 | 127.3° | 135.0° |
| N | C4 | C1 | 115.5° | 110.4° |
| N | C4 | O3 | 108.2° | 110.4° |
| N | C4 | H5 | 109.4° | 110.5° |
| N3 | C8 | N2 | 128.8° | 122.5° |
| N3 | C8 | H1 | 115.6° | 118.7° |
| C7 | N2 | C8 | 111.4° | 120.7° |
| C4 | C1 | C | 101.3° | 104.1° |
| C1 | C4 | O3 | 105.1° | 104.8° |
| C4 | C1 | H3 | 110.8° | 110.5° |
| C1 | C4 | H5 | 108.5° | 110.4° |
| C1 | C | C2 | 103.9° | 104.1° |
| C1 | C | O | 112.2° | 110.5° |
| C | C1 | H3 | 110.6° | 110.6° |
| C1 | C | H10 | 109.6° | 110.5° |
| O2 | C3 | C2 | 111.1° | 109.5° |
| O2 | C3 | H6 | 109.1° | 109.5° |
| O2 | C3 | H7 | 109.1° | 109.5° |
| C3 | O2 | H24 | 109.5° | 114.0° |
| C4 | O3 | C2 | 107.9° | 105.3° |
| O3 | C4 | H5 | 110.1° | 110.3° |
| N2 | C8 | H1 | 115.6° | 118.8° |
| C2 | C | O | 110.1° | 110.5° |
| C | C2 | O3 | 106.8° | 104.8° |
| C | C2 | C3 | 115.3° | 110.4° |
| C | C2 | H8 | 107.8° | 110.5° |
| C2 | C | H10 | 109.6° | 110.5° |
| O | C | H10 | 111.2° | 110.5° |
| C | O | H11 | 109.5° | 114.1° |
| O3 | C2 | C3 | 109.6° | 110.4° |
| O3 | C2 | H8 | 109.0° | 110.3° |
| C2 | C3 | H6 | 109.1° | 109.4° |
| C2 | C3 | H7 | 109.1° | 109.4° |
| C3 | C2 | H8 | 108.1° | 110.3° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.4° | 109.4° |
| H16 | C12 | H17 | 109.4° | 109.5° |
| H22 | N5 | H23 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C16 | C17 | C15 | 179.4° | 180.0° |
| N5 | C16 | C17 | C18 | 179.1° | 179.7° |
| N5 | C16 | C15 | C14 | 179.1° | 180.0° |
| N5 | C16 | C15 | H19 | 0.9° | 0.0° |
| N5 | C16 | C17 | H20 | 0.9° | 0.0° |
| C16 | N5 | H22 | H23 | 120.0° | 180.0° |
| C16 | C17 | C18 | H20 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.1° | 0.6° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C17 | C16 | C15 | H19 | 179.7° | 180.0° |
| C16 | C17 | C18 | H21 | 179.9° | 180.0° |
| C17 | C16 | N5 | H22 | 180.0° | 180.0° |
| C17 | C16 | N5 | H23 | 60.0° | 0.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.3° |
| C17 | C18 | C13 | H21 | 180.0° | 179.4° |
| C17 | C18 | C13 | C14 | 0.3° | 0.6° |
| C17 | C18 | C13 | C12 | 179.1° | 179.7° |
| C16 | C15 | C14 | H19 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | H20 | 179.7° | 180.0° |
| C15 | C16 | N5 | H22 | 0.6° | 0.0° |
| C15 | C16 | N5 | H23 | 119.4° | 180.0° |
| C18 | C13 | C14 | C15 | 0.3° | 0.3° |
| C18 | C13 | C14 | C12 | 179.4° | 179.7° |
| C18 | C13 | C12 | C11 | 127.5° | 90.3° |
| C18 | C13 | C12 | H16 | 112.0° | 149.7° |
| C18 | C13 | C12 | H17 | 7.0° | 29.7° |
| C18 | C13 | C14 | H18 | 179.7° | 179.7° |
| C13 | C18 | C17 | H20 | 179.9° | 179.7° |
| C15 | C14 | C13 | H18 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 179.1° | 180.0° |
| C14 | C13 | C12 | C11 | 51.8° | 90.0° |
| C14 | C13 | C12 | H16 | 68.7° | 30.0° |
| C14 | C13 | C12 | H17 | 172.3° | 150.0° |
| C13 | C14 | C15 | H19 | 180.0° | 180.0° |
| C14 | C13 | C18 | H21 | 179.7° | 180.0° |
| C13 | C12 | C11 | H16 | 120.5° | 120.0° |
| C13 | C12 | C11 | H17 | 120.5° | 120.0° |
| C13 | C12 | C11 | C10 | 173.3° | 180.0° |
| C13 | C12 | C11 | H14 | 66.2° | 60.0° |
| C13 | C12 | C11 | H15 | 52.8° | 60.0° |
| C13 | C12 | H16 | H17 | 118.5° | 120.0° |
| C12 | C13 | C14 | H18 | 1.0° | 0.0° |
| C12 | C13 | C18 | H21 | 0.9° | 0.3° |
| C12 | C11 | C10 | H14 | 120.5° | 120.0° |
| C12 | C11 | C10 | H15 | 120.5° | 120.0° |
| C12 | C11 | C10 | N4 | 174.7° | 180.0° |
| C12 | C11 | C10 | H12 | 54.5° | 60.0° |
| C12 | C11 | C10 | H13 | 65.0° | 60.0° |
| C12 | C11 | H14 | H15 | 118.6° | 120.0° |
| C11 | C12 | H16 | H17 | 118.5° | 120.0° |
| C11 | C10 | N4 | H12 | 120.2° | 120.0° |
| C11 | C10 | N4 | H13 | 120.2° | 120.0° |
| C11 | C10 | N4 | C9 | 93.1° | 180.0° |
| C11 | C10 | N4 | H9 | 144.8° | 0.0° |
| C11 | C10 | H12 | H13 | 119.2° | 120.0° |
| C10 | C11 | H14 | H15 | 118.5° | 120.0° |
| C10 | C11 | C12 | H16 | 52.8° | 60.0° |
| C10 | C11 | C12 | H17 | 66.2° | 60.0° |
| C10 | N4 | C9 | H9 | 122.0° | 180.0° |
| C10 | N4 | C9 | C6 | 1.2° | 180.0° |
| C10 | N4 | C9 | N3 | 175.6° | 0.0° |
| N4 | C10 | H12 | H13 | 119.2° | 120.0° |
| N4 | C10 | C11 | H14 | 64.8° | 60.0° |
| N4 | C10 | C11 | H15 | 54.2° | 60.0° |
| N4 | C9 | C6 | N1 | 4.3° | 0.0° |
| N4 | C9 | C6 | N3 | 176.8° | 179.9° |
| N4 | C9 | C6 | C7 | 175.6° | 180.0° |
| N4 | C9 | N3 | C8 | 176.2° | 180.0° |
| C9 | N4 | C10 | H12 | 27.1° | 60.0° |
| C9 | N4 | C10 | H13 | 146.6° | 60.0° |
| N1 | C5 | N | H4 | 180.0° | 180.0° |
| C5 | N1 | C6 | C9 | 179.5° | 180.0° |
| C5 | N1 | C6 | C7 | 0.4° | 0.0° |
| N1 | C5 | N | C7 | 0.8° | 0.1° |
| N1 | C5 | N | C4 | 175.2° | 180.0° |
| C6 | N1 | C5 | N | 0.3° | 0.1° |
| N1 | C6 | C9 | C7 | 179.9° | 180.0° |
| N1 | C6 | C9 | N3 | 179.0° | 179.9° |
| N1 | C6 | C7 | N | 0.9° | 0.0° |
| N1 | C6 | C7 | N2 | 179.2° | 179.9° |
| C6 | N1 | C5 | H4 | 179.7° | 180.0° |
| C5 | N | C7 | C6 | 1.0° | 0.0° |
| C5 | N | C7 | C4 | 176.2° | 180.0° |
| C5 | N | C7 | N2 | 179.1° | 180.0° |
| C5 | N | C4 | C1 | 47.4° | 95.0° |
| C5 | N | C4 | O3 | 69.9° | 20.4° |
| C5 | N | C4 | H5 | 170.2° | 142.7° |
| C9 | C6 | C7 | N | 179.0° | 180.0° |
| C6 | C9 | N3 | C8 | 0.7° | 0.1° |
| C9 | C6 | C7 | N2 | 0.9° | 0.0° |
| C6 | C9 | N4 | H9 | 123.2° | 0.0° |
| N3 | C9 | C6 | C7 | 1.2° | 0.0° |
| C9 | N3 | C8 | N2 | 0.1° | 0.1° |
| C9 | N3 | C8 | H1 | 179.9° | 180.0° |
| N3 | C9 | N4 | H9 | 53.6° | 180.0° |
| C6 | C7 | N | N2 | 180.0° | 179.9° |
| C6 | C7 | N | C4 | 175.2° | 180.0° |
| C6 | C7 | N2 | C8 | 0.2° | 0.1° |
| O1 | C1 | C4 | N | 84.5° | 98.5° |
| O1 | C1 | C4 | C | 117.7° | 118.7° |
| O1 | C1 | C4 | H3 | 125.0° | 122.5° |
| O1 | C1 | C | H3 | 125.3° | 122.6° |
| O1 | C1 | C4 | O3 | 156.4° | 142.6° |
| O1 | C1 | C | C2 | 143.6° | 118.7° |
| O1 | C1 | C | O | 24.7° | 0.0° |
| O1 | C1 | C4 | H5 | 38.7° | 23.9° |
| O1 | C1 | C | H10 | 99.4° | 122.7° |
| C7 | N | C4 | C1 | 137.3° | 85.0° |
| C7 | N | C4 | O3 | 105.4° | 159.7° |
| N | C7 | N2 | C8 | 179.8° | 180.0° |
| C7 | N | C5 | H4 | 179.2° | 180.0° |
| C7 | N | C4 | H5 | 14.5° | 37.4° |
| C4 | N | C7 | N2 | 4.8° | 0.1° |
| N | C4 | C1 | O3 | 119.1° | 118.8° |
| N | C4 | C1 | H5 | 123.2° | 122.4° |
| N | C4 | C1 | C | 157.8° | 142.8° |
| N | C4 | O3 | H5 | 119.5° | 122.4° |
| N | C4 | O3 | C2 | 160.2° | 159.3° |
| N | C4 | C1 | H3 | 40.4° | 24.0° |
| C4 | N | C5 | H4 | 4.8° | 0.0° |
| N3 | C8 | N2 | C7 | 0.4° | 0.1° |
| N3 | C8 | N2 | H1 | 180.0° | 179.9° |
| C7 | N2 | C8 | H1 | 179.6° | 180.0° |
| C4 | C1 | C | H3 | 117.5° | 118.7° |
| C1 | C4 | O3 | H5 | 116.6° | 118.8° |
| C4 | C1 | C | C2 | 26.4° | 0.0° |
| C4 | C1 | C | O | 92.5° | 118.7° |
| C1 | C4 | O3 | C2 | 36.3° | 40.5° |
| C4 | C1 | O1 | H2 | 180.0° | 180.0° |
| C4 | C1 | C | H10 | 143.4° | 118.7° |
| C | C1 | C4 | O3 | 38.7° | 24.0° |
| C1 | C | C2 | O | 120.3° | 118.7° |
| C1 | C | C2 | H10 | 117.0° | 118.7° |
| C1 | C | O | H10 | 123.1° | 122.7° |
| C1 | C | C2 | O3 | 6.5° | 23.9° |
| C1 | C | C2 | C3 | 115.6° | 142.8° |
| C | C1 | O1 | H2 | 68.5° | 65.3° |
| C | C1 | C4 | H5 | 79.0° | 94.8° |
| C1 | C | C2 | H8 | 123.5° | 94.9° |
| C1 | C | O | H11 | 180.0° | 180.0° |
| O2 | C3 | C2 | C | 30.6° | 178.2° |
| O2 | C3 | C2 | O3 | 90.0° | 66.4° |
| O2 | C3 | C2 | H6 | 120.2° | 120.0° |
| O2 | C3 | C2 | H7 | 120.3° | 120.0° |
| O2 | C3 | H6 | H7 | 119.3° | 120.1° |
| O2 | C3 | C2 | H8 | 151.3° | 55.8° |
| C4 | O3 | C2 | C | 18.4° | 40.5° |
| C4 | O3 | C2 | C3 | 144.0° | 159.4° |
| O3 | C4 | C1 | H3 | 78.7° | 94.9° |
| C4 | O3 | C2 | H8 | 97.8° | 78.5° |
| C2 | C | O | H10 | 121.7° | 122.6° |
| C | C2 | O3 | C3 | 125.6° | 118.9° |
| C | C2 | O3 | H8 | 116.3° | 119.0° |
| C | C2 | C3 | H8 | 120.7° | 122.4° |
| C2 | C | C1 | H3 | 91.1° | 118.7° |
| C | C2 | C3 | H6 | 89.6° | 58.2° |
| C | C2 | C3 | H7 | 150.9° | 61.8° |
| C2 | C | O | H11 | 64.9° | 65.3° |
| O | C | C2 | O3 | 113.9° | 142.6° |
| O | C | C2 | C3 | 124.1° | 98.5° |
| O | C | C1 | H3 | 150.0° | 122.6° |
| O | C | C2 | H8 | 3.2° | 23.8° |
| O3 | C2 | C3 | H8 | 118.7° | 122.1° |
| C2 | O3 | C4 | H5 | 80.3° | 78.3° |
| O3 | C2 | C3 | H6 | 149.8° | 173.6° |
| O3 | C2 | C3 | H7 | 30.3° | 53.6° |
| O3 | C2 | C | H10 | 123.5° | 94.7° |
| C2 | C3 | H6 | H7 | 119.3° | 119.9° |
| C3 | C2 | C | H10 | 1.4° | 24.1° |
| C2 | C3 | O2 | H24 | 180.0° | 180.0° |
| H2 | O1 | C1 | H3 | 55.9° | 57.4° |
| H3 | C1 | C4 | H5 | 163.7° | 146.4° |
| H3 | C1 | C | H10 | 26.0° | 0.1° |
| H6 | C3 | C2 | H8 | 31.1° | 64.2° |
| H6 | C3 | O2 | H24 | 59.8° | 60.0° |
| H7 | C3 | C2 | H8 | 88.4° | 175.8° |
| H7 | C3 | O2 | H24 | 59.7° | 60.1° |
| H8 | C2 | C | H10 | 119.5° | 146.4° |
| H9 | N4 | C10 | H12 | 94.9° | 120.0° |
| H9 | N4 | C10 | H13 | 24.6° | 120.0° |
| H10 | C | O | H11 | 56.8° | 57.4° |
| H12 | C10 | C11 | H14 | 174.9° | 179.9° |
| H12 | C10 | C11 | H15 | 66.0° | 60.0° |
| H13 | C10 | C11 | H14 | 55.5° | 60.1° |
| H13 | C10 | C11 | H15 | 174.5° | 180.0° |
| H14 | C11 | C12 | H16 | 173.3° | 180.0° |
| H14 | C11 | C12 | H17 | 54.3° | 60.0° |
| H15 | C11 | C12 | H16 | 67.7° | 60.0° |
| H15 | C11 | C12 | H17 | 173.3° | 180.0° |
| H18 | C14 | C15 | H19 | 0.0° | 0.0° |
| H20 | C17 | C18 | H21 | 0.1° | 0.3° |
