4N1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.36Å | 1.34Å | |
| C1 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| O1 | C10 | sing | 1.43Å | 1.43Å | |
| N2 | C3 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | N9 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | N11 | sing | 1.37Å | 1.43Å | |
| N11 | C12 | doub | 1.33Å | 1.39Å | Aromatic |
| N11 | C16 | sing | 1.33Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C18 | sing | 1.51Å | 1.51Å | |
| C14 | O14 | sing | 1.36Å | 1.33Å | |
| C14 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| O14 | C21 | sing | 1.43Å | 1.44Å | |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.51Å | |
| C17 | S20 | sing | 1.81Å | 1.86Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| S20 | H1 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N2 | 112.7° | 119.4° |
| O1 | C1 | C6 | 123.5° | 119.3° |
| C1 | O1 | C10 | 119.3° | 117.0° |
| N2 | C1 | C6 | 123.8° | 121.3° |
| C1 | N2 | C3 | 114.2° | 121.4° |
| C1 | C6 | C5 | 120.1° | 119.6° |
| C1 | C6 | H6 | 119.9° | 120.2° |
| O1 | C10 | H101 | 109.5° | 109.5° |
| O1 | C10 | H102 | 109.5° | 109.5° |
| O1 | C10 | H103 | 109.4° | 109.5° |
| N2 | C3 | C4 | 128.3° | 120.3° |
| N2 | C3 | N7 | 126.4° | 133.6° |
| C4 | C3 | N7 | 105.2° | 106.0° |
| C3 | C4 | C5 | 116.7° | 119.1° |
| C3 | C4 | N9 | 110.4° | 107.4° |
| C3 | N7 | C8 | 105.8° | 107.4° |
| C3 | N7 | H7 | 127.1° | 126.3° |
| C5 | C4 | N9 | 133.0° | 133.6° |
| C4 | C5 | C6 | 116.9° | 118.3° |
| C4 | C5 | H5 | 121.6° | 120.9° |
| C4 | N9 | C8 | 104.0° | 109.5° |
| C6 | C5 | H5 | 121.6° | 120.8° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| N7 | C8 | N9 | 114.6° | 109.8° |
| N7 | C8 | N11 | 119.8° | 125.1° |
| C8 | N7 | H7 | 127.1° | 126.4° |
| N9 | C8 | N11 | 125.2° | 125.2° |
| C8 | N11 | C12 | 123.7° | 119.1° |
| C8 | N11 | C16 | 115.4° | 119.2° |
| C12 | N11 | C16 | 120.8° | 121.6° |
| N11 | C12 | C13 | 118.1° | 120.7° |
| N11 | C12 | C17 | 119.5° | 119.6° |
| N11 | C16 | C15 | 123.8° | 120.8° |
| N11 | C16 | H16 | 118.1° | 119.6° |
| C13 | C12 | C17 | 122.3° | 119.6° |
| C12 | C13 | C14 | 120.3° | 119.2° |
| C12 | C13 | C18 | 120.6° | 120.4° |
| C12 | C17 | S20 | 113.3° | 109.5° |
| C12 | C17 | H171 | 108.5° | 109.5° |
| C12 | C17 | H172 | 108.5° | 109.5° |
| C14 | C13 | C18 | 119.1° | 120.4° |
| C13 | C14 | O14 | 114.4° | 120.8° |
| C13 | C14 | C15 | 120.3° | 118.5° |
| C13 | C18 | H181 | 109.5° | 109.5° |
| C13 | C18 | H182 | 109.5° | 109.5° |
| C13 | C18 | H183 | 109.5° | 109.5° |
| O14 | C14 | C15 | 125.2° | 120.7° |
| C14 | O14 | C21 | 124.7° | 117.0° |
| C14 | C15 | C16 | 116.5° | 119.2° |
| C14 | C15 | C19 | 125.3° | 120.4° |
| O14 | C21 | H211 | 109.5° | 109.5° |
| O14 | C21 | H212 | 109.5° | 109.5° |
| O14 | C21 | H213 | 109.5° | 109.5° |
| C16 | C15 | C19 | 118.0° | 120.5° |
| C15 | C16 | H16 | 118.1° | 119.6° |
| C15 | C19 | H191 | 109.5° | 109.4° |
| C15 | C19 | H192 | 109.5° | 109.5° |
| C15 | C19 | H193 | 109.5° | 109.6° |
| S20 | C17 | H171 | 108.5° | 109.5° |
| S20 | C17 | H172 | 108.5° | 109.4° |
| C17 | S20 | H1 | 102.0° | 103.0° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.4° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.4° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.4° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N2 | C6 | 178.9° | 179.6° |
| O1 | C1 | N2 | C3 | 178.9° | 180.0° |
| O1 | C1 | C6 | C5 | 179.1° | 179.8° |
| O1 | C1 | C6 | H6 | 0.9° | 0.1° |
| C1 | O1 | C10 | H101 | 180.0° | 60.1° |
| C1 | O1 | C10 | H102 | 60.0° | 60.0° |
| C1 | O1 | C10 | H103 | 60.0° | 180.0° |
| N2 | C1 | O1 | C10 | 25.6° | 0.1° |
| C1 | N2 | C3 | C4 | 0.4° | 0.1° |
| C1 | N2 | C3 | N7 | 179.7° | 179.9° |
| N2 | C1 | C6 | C5 | 0.3° | 0.6° |
| N2 | C1 | C6 | H6 | 179.7° | 179.8° |
| C6 | C1 | O1 | C10 | 153.3° | 179.7° |
| C6 | C1 | N2 | C3 | 0.1° | 0.4° |
| C1 | C6 | C5 | C4 | 0.2° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 179.9° | 179.8° |
| O1 | C10 | H101 | H102 | 120.0° | 120.1° |
| O1 | C10 | H101 | H103 | 120.0° | 120.0° |
| O1 | C10 | H102 | H103 | 120.0° | 120.0° |
| N2 | C3 | C4 | N7 | 179.9° | 179.9° |
| N2 | C3 | C4 | C5 | 0.6° | 0.1° |
| N2 | C3 | C4 | N9 | 179.9° | 180.0° |
| N2 | C3 | N7 | C8 | 179.4° | 179.9° |
| N2 | C3 | N7 | H7 | 0.6° | 0.2° |
| C3 | C4 | C5 | N9 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | N7 | C8 | 0.5° | 0.1° |
| C3 | C4 | N9 | C8 | 0.5° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | N7 | H7 | 179.5° | 179.9° |
| N7 | C3 | C4 | C5 | 179.6° | 180.0° |
| N7 | C3 | C4 | N9 | 0.0° | 0.1° |
| C3 | N7 | C8 | H7 | 180.0° | 179.9° |
| C3 | N7 | C8 | N9 | 0.9° | 0.0° |
| C3 | N7 | C8 | N11 | 174.3° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | N9 | C8 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.8° |
| N9 | C4 | C5 | C6 | 179.7° | 179.7° |
| C4 | N9 | C8 | N7 | 0.9° | 0.0° |
| C4 | N9 | C8 | N11 | 173.8° | 180.0° |
| N9 | C4 | C5 | H5 | 0.3° | 0.0° |
| N7 | C8 | N9 | N11 | 172.9° | 180.0° |
| N7 | C8 | N11 | C12 | 127.6° | 172.2° |
| N7 | C8 | N11 | C16 | 53.8° | 8.0° |
| N9 | C8 | N11 | C12 | 59.8° | 7.7° |
| N9 | C8 | N11 | C16 | 118.8° | 172.0° |
| N9 | C8 | N7 | H7 | 179.1° | 179.9° |
| C8 | N11 | C12 | C16 | 178.5° | 179.7° |
| C8 | N11 | C12 | C13 | 179.8° | 179.9° |
| C8 | N11 | C12 | C17 | 0.2° | 0.0° |
| C8 | N11 | C16 | C15 | 178.4° | 179.8° |
| N11 | C8 | N7 | H7 | 5.7° | 0.1° |
| C8 | N11 | C16 | H16 | 1.6° | 0.0° |
| N11 | C12 | C13 | C17 | 179.6° | 180.0° |
| N11 | C12 | C13 | C14 | 2.3° | 0.0° |
| N11 | C12 | C13 | C18 | 178.7° | 180.0° |
| C12 | N11 | C16 | C15 | 3.0° | 0.5° |
| N11 | C12 | C17 | S20 | 122.2° | 83.5° |
| C12 | N11 | C16 | H16 | 177.0° | 179.7° |
| N11 | C12 | C17 | H171 | 1.6° | 156.4° |
| N11 | C12 | C17 | H172 | 117.3° | 36.5° |
| C16 | N11 | C12 | C13 | 1.7° | 0.2° |
| C16 | N11 | C12 | C17 | 178.7° | 179.7° |
| N11 | C16 | C15 | C14 | 0.1° | 0.5° |
| N11 | C16 | C15 | H16 | 180.0° | 179.8° |
| N11 | C16 | C15 | C19 | 175.1° | 179.7° |
| C12 | C13 | C14 | C18 | 179.1° | 179.9° |
| C12 | C13 | C14 | O14 | 177.4° | 180.0° |
| C12 | C13 | C14 | C15 | 5.2° | 0.0° |
| C13 | C12 | C17 | S20 | 57.4° | 96.4° |
| C13 | C12 | C17 | H171 | 178.0° | 23.6° |
| C12 | C13 | C18 | H181 | 90.4° | 90.0° |
| C12 | C13 | C18 | H182 | 149.5° | 149.9° |
| C12 | C13 | C18 | H183 | 29.5° | 30.0° |
| C13 | C12 | C17 | H172 | 63.2° | 143.6° |
| C17 | C12 | C13 | C14 | 177.3° | 180.0° |
| C17 | C12 | C13 | C18 | 1.8° | 0.1° |
| C12 | C17 | S20 | H171 | 120.6° | 120.0° |
| C12 | C17 | S20 | H172 | 120.6° | 120.0° |
| C12 | C17 | H171 | H172 | 118.2° | 120.0° |
| C12 | C17 | S20 | H1 | 180.0° | 180.0° |
| C13 | C14 | O14 | C15 | 177.3° | 180.0° |
| C13 | C14 | O14 | C21 | 78.8° | 90.0° |
| C13 | C14 | C15 | C16 | 3.9° | 0.3° |
| C13 | C14 | C15 | C19 | 170.7° | 180.0° |
| C14 | C13 | C18 | H181 | 90.5° | 90.0° |
| C14 | C13 | C18 | H182 | 29.6° | 30.0° |
| C14 | C13 | C18 | H183 | 149.5° | 150.0° |
| C18 | C13 | C14 | O14 | 1.7° | 0.0° |
| C18 | C13 | C14 | C15 | 175.8° | 180.0° |
| C13 | C18 | H181 | H182 | 120.0° | 120.0° |
| C13 | C18 | H181 | H183 | 120.0° | 120.0° |
| C13 | C18 | H182 | H183 | 120.0° | 120.0° |
| O14 | C14 | C15 | C16 | 179.0° | 179.7° |
| O14 | C14 | C15 | C19 | 6.4° | 0.0° |
| C14 | O14 | C21 | H211 | 180.0° | 179.9° |
| C14 | O14 | C21 | H212 | 60.0° | 60.0° |
| C14 | O14 | C21 | H213 | 60.0° | 60.0° |
| C15 | C14 | O14 | C21 | 98.5° | 90.0° |
| C14 | C15 | C16 | C19 | 175.0° | 179.8° |
| C14 | C15 | C16 | H16 | 179.9° | 179.7° |
| C14 | C15 | C19 | H191 | 86.9° | 90.1° |
| C14 | C15 | C19 | H192 | 153.2° | 150.1° |
| C14 | C15 | C19 | H193 | 33.1° | 30.0° |
| O14 | C21 | H211 | H212 | 120.0° | 120.0° |
| O14 | C21 | H211 | H213 | 120.0° | 120.0° |
| O14 | C21 | H212 | H213 | 120.0° | 120.0° |
| C16 | C15 | C19 | H191 | 87.7° | 89.7° |
| C16 | C15 | C19 | H192 | 32.3° | 30.2° |
| C16 | C15 | C19 | H193 | 152.4° | 150.3° |
| C19 | C15 | C16 | H16 | 4.9° | 0.1° |
| C15 | C19 | H191 | H192 | 120.0° | 119.9° |
| C15 | C19 | H191 | H193 | 120.0° | 120.1° |
| C15 | C19 | H192 | H193 | 120.0° | 120.1° |
| S20 | C17 | H171 | H172 | 118.3° | 120.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H101 | C10 | H102 | H103 | 120.0° | 119.9° |
| H171 | C17 | S20 | H1 | 59.4° | 60.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H172 | C17 | S20 | H1 | 59.4° | 60.0° |
