5TF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C5 | sing | 1.39Å | 1.38Å | |
| C5 | C6 | sing | 1.41Å | 1.52Å | Aromatic |
| C5 | N24 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | N9 | doub | 1.32Å | 1.31Å | Aromatic |
| C8 | N23 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | N10 | sing | 1.29Å | 1.38Å | Aromatic |
| N10 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | N23 | sing | 1.35Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.34Å | 1.40Å | Aromatic |
| C14 | C22 | sing | 1.46Å | 1.43Å | Aromatic |
| C15 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
| N16 | C17 | sing | 1.37Å | 1.36Å | Aromatic |
| C17 | N18 | doub | 1.33Å | 1.37Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.43Å | Aromatic |
| N23 | N24 | sing | 1.40Å | 1.37Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.6° | 109.5° |
| C1 | C2 | N4 | 109.4° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.4° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| C3 | C2 | N4 | 109.4° | 109.5° |
| C3 | C2 | H2 | 108.9° | 109.4° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.5° | 109.5° |
| C2 | C3 | H33C | 109.5° | 109.5° |
| C2 | N4 | C5 | 124.5° | 120.0° |
| N4 | C2 | H2 | 109.7° | 109.4° |
| C2 | N4 | H4 | 105.6° | 120.0° |
| N4 | C5 | C6 | 117.3° | 119.6° |
| N4 | C5 | N24 | 121.4° | 119.6° |
| C5 | N4 | H4 | 105.6° | 120.0° |
| C6 | C5 | N24 | 121.3° | 120.8° |
| C5 | C6 | C7 | 118.8° | 120.1° |
| C5 | C6 | H6 | 120.6° | 119.9° |
| C5 | N24 | N23 | 115.9° | 120.5° |
| C6 | C7 | C8 | 119.6° | 119.1° |
| C7 | C6 | H6 | 120.6° | 119.9° |
| C6 | C7 | H7 | 120.2° | 120.4° |
| C7 | C8 | N9 | 133.5° | 133.7° |
| C7 | C8 | N23 | 116.9° | 119.4° |
| C8 | C7 | H7 | 120.2° | 120.5° |
| N9 | C8 | N23 | 109.7° | 106.9° |
| C8 | N9 | N10 | 107.6° | 109.2° |
| C8 | N23 | C11 | 105.5° | 106.1° |
| C8 | N23 | N24 | 127.5° | 120.1° |
| N9 | N10 | C11 | 108.4° | 110.2° |
| N10 | C11 | C12 | 127.8° | 126.2° |
| N10 | C11 | N23 | 108.9° | 107.7° |
| C12 | C11 | N23 | 123.3° | 126.1° |
| C11 | C12 | C13 | 111.3° | 109.4° |
| C11 | C12 | C14 | 110.0° | 109.4° |
| C11 | C12 | H12 | 108.1° | 109.5° |
| C11 | N23 | N24 | 127.0° | 133.9° |
| C13 | C12 | C14 | 111.6° | 109.5° |
| C13 | C12 | H12 | 107.7° | 109.5° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.4° |
| C12 | C14 | C15 | 128.2° | 126.6° |
| C12 | C14 | C22 | 125.8° | 126.5° |
| C14 | C12 | H12 | 107.9° | 109.5° |
| C15 | C14 | C22 | 106.0° | 106.9° |
| C14 | C15 | N16 | 109.3° | 109.9° |
| C14 | C15 | H15 | 125.3° | 125.1° |
| C14 | C22 | C17 | 107.3° | 106.2° |
| C14 | C22 | C21 | 135.9° | 134.4° |
| C15 | N16 | C17 | 109.2° | 110.0° |
| N16 | C15 | H15 | 125.4° | 125.0° |
| C15 | N16 | H16 | 125.4° | 125.0° |
| N16 | C17 | N18 | 125.2° | 133.2° |
| N16 | C17 | C22 | 108.1° | 107.0° |
| C17 | N16 | H16 | 125.4° | 125.0° |
| N18 | C17 | C22 | 126.7° | 119.8° |
| C17 | N18 | C19 | 114.3° | 121.6° |
| C17 | C22 | C21 | 116.7° | 119.5° |
| N18 | C19 | C20 | 125.2° | 121.6° |
| N18 | C19 | H19 | 117.4° | 119.2° |
| C19 | C20 | C21 | 118.0° | 119.5° |
| C20 | C19 | H19 | 117.4° | 119.3° |
| C19 | C20 | H20 | 121.0° | 120.3° |
| C20 | C21 | C22 | 119.1° | 118.0° |
| C21 | C20 | H20 | 121.0° | 120.3° |
| C20 | C21 | H21 | 120.4° | 121.0° |
| C22 | C21 | H21 | 120.5° | 121.0° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.4° | 109.4° |
| H32C | C3 | H33C | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N4 | 120.6° | 120.1° |
| C1 | C2 | C3 | H2 | 119.5° | 120.0° |
| C1 | C2 | N4 | H2 | 119.3° | 120.0° |
| C1 | C2 | N4 | C5 | 152.5° | 155.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.1° |
| C2 | C1 | H11C | H13C | 120.0° | 119.9° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H31C | 180.0° | 60.0° |
| C1 | C2 | C3 | H32C | 60.0° | 60.0° |
| C1 | C2 | C3 | H33C | 60.0° | 180.0° |
| C1 | C2 | N4 | H4 | 85.5° | 25.0° |
| C3 | C2 | N4 | H2 | 119.4° | 119.9° |
| C3 | C2 | N4 | C5 | 86.2° | 85.0° |
| C3 | C2 | C1 | H11C | 180.0° | 59.9° |
| C3 | C2 | C1 | H12C | 60.0° | 180.0° |
| C3 | C2 | C1 | H13C | 60.0° | 60.0° |
| C2 | C3 | H31C | H32C | 120.0° | 120.0° |
| C2 | C3 | H31C | H33C | 120.0° | 120.1° |
| C2 | C3 | H32C | H33C | 120.0° | 120.1° |
| C3 | C2 | N4 | H4 | 35.8° | 95.0° |
| C2 | N4 | C5 | H4 | 122.0° | 180.0° |
| C2 | N4 | C5 | C6 | 170.3° | 180.0° |
| C2 | N4 | C5 | N24 | 9.7° | 0.3° |
| N4 | C2 | C1 | H11C | 59.4° | 179.9° |
| N4 | C2 | C1 | H12C | 60.6° | 60.0° |
| N4 | C2 | C1 | H13C | 179.4° | 60.0° |
| N4 | C2 | C3 | H31C | 59.4° | 180.0° |
| N4 | C2 | C3 | H32C | 179.4° | 60.0° |
| N4 | C2 | C3 | H33C | 60.6° | 60.0° |
| N4 | C5 | C6 | N24 | 179.9° | 179.7° |
| N4 | C5 | C6 | C7 | 180.0° | 180.0° |
| N4 | C5 | N24 | N23 | 180.0° | 179.8° |
| C5 | N4 | C2 | H2 | 33.2° | 35.0° |
| N4 | C5 | C6 | H6 | 0.0° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C5 | N24 | N23 | 0.1° | 0.6° |
| C6 | C5 | N4 | H4 | 67.7° | 0.1° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| N24 | C5 | C6 | C7 | 0.1° | 0.4° |
| C5 | N24 | N23 | C8 | 0.1° | 0.5° |
| C5 | N24 | N23 | C11 | 179.9° | 179.7° |
| N24 | C5 | N4 | H4 | 112.4° | 179.7° |
| N24 | C5 | C6 | H6 | 180.0° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | N9 | 180.0° | 180.0° |
| C6 | C7 | C8 | N23 | 0.0° | 0.0° |
| C7 | C8 | N9 | N23 | 179.9° | 180.0° |
| C7 | C8 | N9 | N10 | 180.0° | 180.0° |
| C7 | C8 | N23 | C11 | 179.9° | 180.0° |
| C7 | C8 | N23 | N24 | 0.1° | 0.2° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | N9 | N10 | C11 | 0.0° | 0.0° |
| N9 | C8 | N23 | C11 | 0.1° | 0.1° |
| N9 | C8 | N23 | N24 | 180.0° | 179.8° |
| N9 | C8 | C7 | H7 | 0.0° | 0.0° |
| N23 | C8 | N9 | N10 | 0.1° | 0.0° |
| C8 | N23 | C11 | N10 | 0.1° | 0.1° |
| C8 | N23 | C11 | C12 | 180.0° | 180.0° |
| C8 | N23 | C11 | N24 | 179.9° | 179.8° |
| N23 | C8 | C7 | H7 | 180.0° | 180.0° |
| N9 | N10 | C11 | C12 | 179.9° | 180.0° |
| N9 | N10 | C11 | N23 | 0.1° | 0.1° |
| N10 | C11 | C12 | N23 | 179.8° | 180.0° |
| N10 | C11 | C12 | C13 | 34.2° | 60.1° |
| N10 | C11 | C12 | C14 | 90.1° | 59.9° |
| N10 | C11 | N23 | N24 | 180.0° | 179.8° |
| N10 | C11 | C12 | H12 | 152.3° | 179.9° |
| C11 | C12 | C13 | C14 | 123.4° | 119.9° |
| C11 | C12 | C13 | H12 | 118.3° | 120.0° |
| C11 | C12 | C14 | H12 | 117.7° | 120.0° |
| C11 | C12 | C14 | C15 | 71.7° | 59.9° |
| C11 | C12 | C14 | C22 | 108.1° | 119.7° |
| C12 | C11 | N23 | N24 | 0.2° | 0.2° |
| C11 | C12 | C13 | H131 | 180.0° | 60.0° |
| C11 | C12 | C13 | H132 | 60.0° | 60.0° |
| C11 | C12 | C13 | H133 | 60.0° | 180.0° |
| N23 | C11 | C12 | C13 | 145.6° | 120.0° |
| N23 | C11 | C12 | C14 | 90.1° | 120.1° |
| N23 | C11 | C12 | H12 | 27.5° | 0.0° |
| C13 | C12 | C14 | H12 | 118.2° | 120.0° |
| C13 | C12 | C14 | C15 | 52.4° | 60.0° |
| C13 | C12 | C14 | C22 | 127.7° | 120.3° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C12 | C13 | H132 | H133 | 120.0° | 119.9° |
| C12 | C14 | C15 | C22 | 179.9° | 179.7° |
| C12 | C14 | C15 | N16 | 180.0° | 180.0° |
| C12 | C14 | C22 | C17 | 179.9° | 179.9° |
| C12 | C14 | C22 | C21 | 0.2° | 0.7° |
| C14 | C12 | C13 | H131 | 56.6° | 179.9° |
| C14 | C12 | C13 | H132 | 176.6° | 59.9° |
| C14 | C12 | C13 | H133 | 63.4° | 60.0° |
| C12 | C14 | C15 | H15 | 0.1° | 0.1° |
| C14 | C15 | N16 | H15 | 180.0° | 180.0° |
| C14 | C15 | N16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C22 | C17 | 0.0° | 0.4° |
| C15 | C14 | C22 | C21 | 179.9° | 179.5° |
| C15 | C14 | C12 | H12 | 170.6° | 180.0° |
| C14 | C15 | N16 | H16 | 180.0° | 179.9° |
| C22 | C14 | C15 | N16 | 0.1° | 0.2° |
| C14 | C22 | C17 | N16 | 0.0° | 0.4° |
| C14 | C22 | C17 | N18 | 180.0° | 179.8° |
| C14 | C22 | C17 | C21 | 179.9° | 179.3° |
| C14 | C22 | C21 | C20 | 180.0° | 179.6° |
| C22 | C14 | C12 | H12 | 9.6° | 0.3° |
| C22 | C14 | C15 | H15 | 180.0° | 179.8° |
| C14 | C22 | C21 | H21 | 0.0° | 0.6° |
| C15 | N16 | C17 | H16 | 180.0° | 180.0° |
| C15 | N16 | C17 | N18 | 180.0° | 180.0° |
| C15 | N16 | C17 | C22 | 0.1° | 0.2° |
| N16 | C17 | N18 | C22 | 179.9° | 179.8° |
| N16 | C17 | N18 | C19 | 179.9° | 180.0° |
| N16 | C17 | C22 | C21 | 179.9° | 179.7° |
| C17 | N16 | C15 | H15 | 179.9° | 180.0° |
| C17 | N18 | C19 | C20 | 0.0° | 0.1° |
| N18 | C17 | C22 | C21 | 0.0° | 0.5° |
| N18 | C17 | N16 | H16 | 0.0° | 0.0° |
| C17 | N18 | C19 | H19 | 180.0° | 180.0° |
| C22 | C17 | N18 | C19 | 0.0° | 0.2° |
| C17 | C22 | C21 | C20 | 0.1° | 0.5° |
| C22 | C17 | N16 | H16 | 180.0° | 179.8° |
| C17 | C22 | C21 | H21 | 179.9° | 179.7° |
| N18 | C19 | C20 | H19 | 180.0° | 179.9° |
| N18 | C19 | C20 | C21 | 0.0° | 0.1° |
| N18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.2° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C21 | C20 | C19 | H19 | 180.0° | 179.9° |
| C22 | C21 | C20 | H20 | 179.9° | 179.7° |
| H11C | C1 | H12C | H13C | 119.9° | 120.0° |
| H11C | C1 | C2 | H2 | 60.4° | 60.1° |
| H12C | C1 | C2 | H2 | 179.6° | 60.0° |
| H13C | C1 | C2 | H2 | 59.6° | 180.0° |
| H2 | C2 | C3 | H31C | 60.5° | 60.1° |
| H2 | C2 | C3 | H32C | 59.5° | 179.9° |
| H2 | C2 | C3 | H33C | 179.5° | 59.9° |
| H2 | C2 | N4 | H4 | 155.2° | 145.1° |
| H31C | C3 | H32C | H33C | 120.0° | 119.9° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H12 | C12 | C13 | H131 | 61.7° | 60.0° |
| H12 | C12 | C13 | H132 | 58.3° | 179.9° |
| H12 | C12 | C13 | H133 | 178.3° | 60.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.1° |
| H15 | C15 | N16 | H16 | 0.0° | 0.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
