FRT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | C6 | doub | 1.45Å | 1.45Å | Aromatic |
| C1 | C20 | sing | 1.45Å | 1.45Å | Aromatic |
| N2 | C3 | doub | 1.34Å | 1.34Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | N7 | sing | 1.45Å | 1.45Å | |
| N4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| N7 | C8 | sing | 1.45Å | 1.45Å | |
| C8 | C9 | sing | 1.43Å | 1.43Å | Aromatic |
| C8 | C13 | doub | 1.43Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | S14 | sing | 1.73Å | 1.73Å | |
| C12 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| S14 | N15 | sing | 1.74Å | 1.74Å | |
| S14 | O29 | doub | 1.59Å | 1.59Å | |
| S14 | O30 | doub | 1.59Å | 1.59Å | |
| N15 | C16 | sing | 1.48Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | O18 | sing | 1.44Å | 1.44Å | |
| O18 | C19 | sing | 1.45Å | 1.45Å | |
| C20 | N21 | sing | 1.44Å | 1.44Å | Aromatic |
| C20 | C24 | doub | 1.43Å | 1.43Å | Aromatic |
| N21 | C22 | sing | 1.42Å | 1.42Å | Aromatic |
| N21 | C25 | sing | 1.53Å | 1.53Å | |
| C22 | N23 | doub | 1.37Å | 1.37Å | Aromatic |
| C22 | C28 | sing | 1.54Å | 1.54Å | |
| N23 | C24 | sing | 1.37Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.54Å | 1.54Å | |
| C25 | C27 | sing | 1.55Å | 1.55Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 1.00Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N15 | H15 | sing | 1.00Å | 1.00Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C19 | H193 | sing | 1.10Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.10Å | 1.10Å | |
| C28 | H281 | sing | 1.10Å | 1.10Å | |
| C28 | H282 | sing | 1.10Å | 1.10Å | |
| C28 | H283 | sing | 1.10Å | 1.10Å | |
| C26 | H261 | sing | 1.10Å | 1.10Å | |
| C26 | H262 | sing | 1.10Å | 1.10Å | |
| C26 | H263 | sing | 1.10Å | 1.10Å | |
| C27 | H271 | sing | 1.10Å | 1.10Å | |
| C27 | H272 | sing | 1.10Å | 1.10Å | |
| C27 | H273 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 118.3° | 118.3° |
| N2 | C1 | C20 | 119.8° | 119.8° |
| C1 | N2 | C3 | 119.9° | 119.9° |
| C6 | C1 | C20 | 121.9° | 121.9° |
| C1 | C6 | C5 | 116.9° | 116.9° |
| C1 | C6 | H6 | 121.5° | 121.5° |
| C1 | C20 | N21 | 127.6° | 127.6° |
| C1 | C20 | C24 | 123.8° | 123.8° |
| N2 | C3 | N4 | 124.8° | 124.8° |
| N2 | C3 | N7 | 114.7° | 114.7° |
| N4 | C3 | N7 | 120.5° | 120.5° |
| C3 | N4 | C5 | 118.3° | 118.3° |
| C3 | N7 | C8 | 136.5° | 136.5° |
| C3 | N7 | H7 | 111.7° | 111.7° |
| N4 | C5 | C6 | 121.8° | 121.8° |
| N4 | C5 | H5 | 119.1° | 119.1° |
| C5 | C6 | H6 | 121.6° | 121.6° |
| C6 | C5 | H5 | 119.1° | 119.1° |
| N7 | C8 | C9 | 123.6° | 123.6° |
| N7 | C8 | C13 | 117.3° | 117.3° |
| C8 | N7 | H7 | 111.8° | 111.8° |
| C9 | C8 | C13 | 119.1° | 119.1° |
| C8 | C9 | C10 | 120.6° | 120.6° |
| C8 | C9 | H9 | 119.7° | 119.7° |
| C8 | C13 | C12 | 120.5° | 120.5° |
| C8 | C13 | H13 | 119.7° | 119.7° |
| C9 | C10 | C11 | 119.0° | 119.0° |
| C10 | C9 | H9 | 119.7° | 119.7° |
| C9 | C10 | H10 | 120.5° | 120.5° |
| C10 | C11 | C12 | 121.9° | 121.9° |
| C10 | C11 | S14 | 119.0° | 119.0° |
| C11 | C10 | H10 | 120.5° | 120.5° |
| C12 | C11 | S14 | 119.1° | 119.1° |
| C11 | C12 | C13 | 118.9° | 118.9° |
| C11 | C12 | H12 | 120.6° | 120.6° |
| C11 | S14 | N15 | 107.6° | 107.6° |
| C11 | S14 | O29 | 109.9° | 109.9° |
| C11 | S14 | O30 | 110.2° | 110.2° |
| C12 | C13 | H13 | 119.8° | 119.8° |
| C13 | C12 | H12 | 120.6° | 120.6° |
| N15 | S14 | O29 | 109.4° | 109.4° |
| N15 | S14 | O30 | 108.9° | 108.9° |
| S14 | N15 | C16 | 112.2° | 112.2° |
| S14 | N15 | H15 | 108.6° | 108.6° |
| O29 | S14 | O30 | 110.7° | 110.7° |
| N15 | C16 | C17 | 110.9° | 110.9° |
| C16 | N15 | H15 | 108.6° | 108.6° |
| N15 | C16 | H161 | 109.0° | 109.0° |
| N15 | C16 | H162 | 108.7° | 108.7° |
| C16 | C17 | O18 | 109.4° | 109.4° |
| C17 | C16 | H161 | 109.0° | 109.0° |
| C17 | C16 | H162 | 108.7° | 108.7° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.5° | 109.5° |
| C17 | O18 | C19 | 114.4° | 114.4° |
| O18 | C17 | H171 | 109.5° | 109.5° |
| O18 | C17 | H172 | 109.5° | 109.5° |
| O18 | C19 | H191 | 109.5° | 109.5° |
| O18 | C19 | H192 | 109.5° | 109.5° |
| O18 | C19 | H193 | 109.4° | 109.4° |
| N21 | C20 | C24 | 108.6° | 108.6° |
| C20 | N21 | C22 | 98.1° | 98.1° |
| C20 | N21 | C25 | 129.7° | 129.7° |
| C20 | C24 | N23 | 112.7° | 112.7° |
| C20 | C24 | H24 | 123.6° | 123.6° |
| C22 | N21 | C25 | 132.1° | 132.1° |
| N21 | C22 | N23 | 120.5° | 120.5° |
| N21 | C22 | C28 | 125.0° | 125.0° |
| N21 | C25 | C26 | 111.9° | 111.9° |
| N21 | C25 | C27 | 111.9° | 111.9° |
| N21 | C25 | H25 | 106.5° | 106.5° |
| N23 | C22 | C28 | 114.5° | 114.5° |
| C22 | N23 | C24 | 100.1° | 100.1° |
| C22 | C28 | H281 | 109.5° | 109.5° |
| C22 | C28 | H282 | 109.4° | 109.5° |
| C22 | C28 | H283 | 109.4° | 109.4° |
| N23 | C24 | H24 | 123.7° | 123.7° |
| C26 | C25 | C27 | 110.7° | 110.7° |
| C26 | C25 | H25 | 107.8° | 107.8° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C25 | C26 | H262 | 109.5° | 109.5° |
| C25 | C26 | H263 | 109.4° | 109.5° |
| C27 | C25 | H25 | 107.8° | 107.8° |
| C25 | C27 | H271 | 109.5° | 109.5° |
| C25 | C27 | H272 | 109.5° | 109.5° |
| C25 | C27 | H273 | 109.5° | 109.5° |
| H161 | C16 | H162 | 110.6° | 110.6° |
| H171 | C17 | H172 | 109.4° | 109.4° |
| H191 | C19 | H192 | 109.4° | 109.4° |
| H191 | C19 | H193 | 109.4° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.4° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.4° |
| H261 | C26 | H263 | 109.5° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.4° | 109.4° |
| H271 | C27 | H273 | 109.4° | 109.4° |
| H272 | C27 | H273 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | C20 | 179.7° | 179.7° |
| C1 | N2 | C3 | N4 | 0.0° | 0.0° |
| C1 | N2 | C3 | N7 | 179.9° | 179.9° |
| N2 | C1 | C6 | C5 | 0.1° | 0.1° |
| N2 | C1 | C20 | N21 | 31.0° | 31.0° |
| N2 | C1 | C20 | C24 | 149.7° | 149.7° |
| N2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C6 | C1 | N2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | N4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C20 | N21 | 148.7° | 148.7° |
| C6 | C1 | C20 | C24 | 30.6° | 30.6° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C20 | C1 | N2 | C3 | 179.6° | 179.6° |
| C20 | C1 | C6 | C5 | 179.5° | 179.5° |
| C1 | C20 | N21 | C24 | 179.4° | 179.4° |
| C1 | C20 | N21 | C22 | 179.4° | 179.4° |
| C1 | C20 | N21 | C25 | 0.5° | 0.5° |
| C1 | C20 | C24 | N23 | 179.5° | 179.5° |
| C20 | C1 | C6 | H6 | 0.4° | 0.4° |
| C1 | C20 | C24 | H24 | 0.5° | 0.5° |
| N2 | C3 | N4 | N7 | 179.9° | 179.9° |
| N2 | C3 | N4 | C5 | 0.1° | 0.1° |
| N2 | C3 | N7 | C8 | 39.0° | 39.0° |
| N2 | C3 | N7 | H7 | 141.1° | 141.1° |
| C3 | N4 | C5 | C6 | 0.1° | 0.1° |
| N4 | C3 | N7 | C8 | 140.9° | 140.9° |
| N4 | C3 | N7 | H7 | 39.1° | 39.1° |
| C3 | N4 | C5 | H5 | 179.9° | 179.9° |
| N7 | C3 | N4 | C5 | 180.0° | 180.0° |
| C3 | N7 | C8 | H7 | 180.0° | 180.0° |
| C3 | N7 | C8 | C9 | 3.3° | 3.3° |
| C3 | N7 | C8 | C13 | 176.5° | 176.5° |
| N4 | C5 | C6 | H5 | 180.0° | 180.0° |
| N4 | C5 | C6 | H6 | 179.9° | 179.9° |
| N7 | C8 | C9 | C13 | 179.7° | 179.7° |
| N7 | C8 | C9 | C10 | 179.8° | 179.8° |
| N7 | C8 | C13 | C12 | 179.8° | 179.8° |
| N7 | C8 | C9 | H9 | 0.2° | 0.2° |
| N7 | C8 | C13 | H13 | 0.2° | 0.2° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.1° |
| C9 | C8 | N7 | H7 | 176.7° | 176.7° |
| C9 | C8 | C13 | H13 | 179.9° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C13 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C13 | C12 | C11 | 0.1° | 0.1° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C8 | N7 | H7 | 3.5° | 3.5° |
| C13 | C8 | C9 | H9 | 179.9° | 179.9° |
| C8 | C13 | C12 | H12 | 179.9° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | S14 | 179.8° | 179.8° |
| C10 | C11 | C12 | S14 | 179.8° | 179.8° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | S14 | N15 | 29.4° | 29.4° |
| C10 | C11 | S14 | O29 | 148.5° | 148.5° |
| C10 | C11 | S14 | O30 | 89.2° | 89.2° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | S14 | N15 | 150.8° | 150.8° |
| C12 | C11 | S14 | O29 | 31.7° | 31.7° |
| C12 | C11 | S14 | O30 | 90.6° | 90.6° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C12 | C11 | C10 | H10 | 179.9° | 179.9° |
| S14 | C11 | C12 | C13 | 179.7° | 179.7° |
| C11 | S14 | N15 | O29 | 119.4° | 119.4° |
| C11 | S14 | N15 | O30 | 119.4° | 119.4° |
| C11 | S14 | O29 | O30 | 122.0° | 122.0° |
| C11 | S14 | N15 | C16 | 107.5° | 107.5° |
| S14 | C11 | C10 | H10 | 0.3° | 0.3° |
| S14 | C11 | C12 | H12 | 0.3° | 0.3° |
| C11 | S14 | N15 | H15 | 132.5° | 132.5° |
| N15 | S14 | O29 | O30 | 120.0° | 120.0° |
| S14 | N15 | C16 | H15 | 120.0° | 120.0° |
| S14 | N15 | C16 | C17 | 179.2° | 179.2° |
| S14 | N15 | C16 | H161 | 60.8° | 60.8° |
| S14 | N15 | C16 | H162 | 59.8° | 59.8° |
| O29 | S14 | N15 | C16 | 11.9° | 11.9° |
| O29 | S14 | N15 | H15 | 108.1° | 108.1° |
| O30 | S14 | N15 | C16 | 133.0° | 133.0° |
| O30 | S14 | N15 | H15 | 13.0° | 13.0° |
| N15 | C16 | C17 | H161 | 120.0° | 120.0° |
| N15 | C16 | C17 | H162 | 119.4° | 119.4° |
| N15 | C16 | C17 | O18 | 179.7° | 179.7° |
| N15 | C16 | H161 | H162 | 119.4° | 119.4° |
| N15 | C16 | C17 | H171 | 59.7° | 59.7° |
| N15 | C16 | C17 | H172 | 60.3° | 60.3° |
| C16 | C17 | O18 | H171 | 120.0° | 120.0° |
| C16 | C17 | O18 | H172 | 120.0° | 120.0° |
| C16 | C17 | O18 | C19 | 179.9° | 179.9° |
| C17 | C16 | N15 | H15 | 59.2° | 59.2° |
| C17 | C16 | H161 | H162 | 119.4° | 119.4° |
| C16 | C17 | H171 | H172 | 120.0° | 120.0° |
| O18 | C17 | C16 | H161 | 60.4° | 60.4° |
| O18 | C17 | C16 | H162 | 60.3° | 60.3° |
| O18 | C17 | H171 | H172 | 120.0° | 120.0° |
| C17 | O18 | C19 | H191 | 42.8° | 42.8° |
| C17 | O18 | C19 | H192 | 162.8° | 162.8° |
| C17 | O18 | C19 | H193 | 77.2° | 77.2° |
| C19 | O18 | C17 | H171 | 59.9° | 59.9° |
| C19 | O18 | C17 | H172 | 60.1° | 60.1° |
| O18 | C19 | H191 | H192 | 120.0° | 120.0° |
| O18 | C19 | H191 | H193 | 120.0° | 120.0° |
| O18 | C19 | H192 | H193 | 120.0° | 120.0° |
| C20 | N21 | C22 | C25 | 178.9° | 178.9° |
| C20 | N21 | C22 | N23 | 0.1° | 0.1° |
| C20 | N21 | C22 | C28 | 179.7° | 179.7° |
| N21 | C20 | C24 | N23 | 0.0° | 0.0° |
| C20 | N21 | C25 | C26 | 115.8° | 115.8° |
| C20 | N21 | C25 | C27 | 119.3° | 119.3° |
| N21 | C20 | C24 | H24 | 180.0° | 180.0° |
| C20 | N21 | C25 | H25 | 1.7° | 1.7° |
| C24 | C20 | N21 | C22 | 0.0° | 0.0° |
| C24 | C20 | N21 | C25 | 178.9° | 178.9° |
| C20 | C24 | N23 | C22 | 0.0° | 0.0° |
| C20 | C24 | N23 | H24 | 180.0° | 180.0° |
| N21 | C22 | N23 | C28 | 179.8° | 179.8° |
| N21 | C22 | N23 | C24 | 0.1° | 0.1° |
| C22 | N21 | C25 | C26 | 62.7° | 62.7° |
| C22 | N21 | C25 | C27 | 62.2° | 62.2° |
| C22 | N21 | C25 | H25 | 179.7° | 179.7° |
| N21 | C22 | C28 | H281 | 141.9° | 141.9° |
| N21 | C22 | C28 | H282 | 98.1° | 98.1° |
| N21 | C22 | C28 | H283 | 21.9° | 21.9° |
| C25 | N21 | C22 | N23 | 178.9° | 178.9° |
| C25 | N21 | C22 | C28 | 0.8° | 0.8° |
| N21 | C25 | C26 | C27 | 125.5° | 125.5° |
| N21 | C25 | C26 | H25 | 116.8° | 116.8° |
| N21 | C25 | C27 | H25 | 116.8° | 116.8° |
| N21 | C25 | C26 | H261 | 5.0° | 5.0° |
| N21 | C25 | C26 | H262 | 125.1° | 125.0° |
| N21 | C25 | C26 | H263 | 114.9° | 114.9° |
| N21 | C25 | C27 | H271 | 171.8° | 171.8° |
| N21 | C25 | C27 | H272 | 68.2° | 68.2° |
| N21 | C25 | C27 | H273 | 51.8° | 51.8° |
| C22 | N23 | C24 | H24 | 180.0° | 180.0° |
| N23 | C22 | C28 | H281 | 37.8° | 37.8° |
| N23 | C22 | C28 | H282 | 82.2° | 82.1° |
| N23 | C22 | C28 | H283 | 157.8° | 157.8° |
| C28 | C22 | N23 | C24 | 179.7° | 179.7° |
| C22 | C28 | H281 | H282 | 120.0° | 120.0° |
| C22 | C28 | H281 | H283 | 120.0° | 120.0° |
| C22 | C28 | H282 | H283 | 120.0° | 120.0° |
| C26 | C25 | C27 | H25 | 117.7° | 117.7° |
| C25 | C26 | H261 | H262 | 120.0° | 120.0° |
| C25 | C26 | H261 | H263 | 120.0° | 120.0° |
| C25 | C26 | H262 | H263 | 120.0° | 120.0° |
| C26 | C25 | C27 | H271 | 62.6° | 62.6° |
| C26 | C25 | C27 | H272 | 57.4° | 57.4° |
| C26 | C25 | C27 | H273 | 177.4° | 177.4° |
| C27 | C25 | C26 | H261 | 120.5° | 120.5° |
| C27 | C25 | C26 | H262 | 0.5° | 0.5° |
| C27 | C25 | C26 | H263 | 119.5° | 119.5° |
| C25 | C27 | H271 | H272 | 120.0° | 120.0° |
| C25 | C27 | H271 | H273 | 120.0° | 120.0° |
| C25 | C27 | H272 | H273 | 120.0° | 120.0° |
| H6 | C6 | C5 | H5 | 0.1° | 0.1° |
| H9 | C9 | C10 | H10 | 0.1° | 0.1° |
| H13 | C13 | C12 | H12 | 0.1° | 0.1° |
| H15 | N15 | C16 | H161 | 179.2° | 179.2° |
| H15 | N15 | C16 | H162 | 60.2° | 60.2° |
| H161 | C16 | C17 | H171 | 179.6° | 179.6° |
| H161 | C16 | C17 | H172 | 59.7° | 59.7° |
| H162 | C16 | C17 | H171 | 59.7° | 59.7° |
| H162 | C16 | C17 | H172 | 179.7° | 179.7° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H25 | C25 | C26 | H261 | 121.8° | 121.8° |
| H25 | C25 | C26 | H262 | 118.2° | 118.2° |
| H25 | C25 | C26 | H263 | 1.9° | 1.8° |
| H25 | C25 | C27 | H271 | 55.0° | 55.0° |
| H25 | C25 | C27 | H272 | 175.0° | 175.0° |
| H25 | C25 | C27 | H273 | 65.0° | 65.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
