C4H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.46Å | Aromatic |
| C1 | C3 | doub | 1.41Å | 1.51Å | Aromatic |
| C1 | C10 | sing | 1.42Å | 1.48Å | Aromatic |
| C2 | C13 | doub | 1.36Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | N4 | sing | 1.39Å | 1.56Å | |
| C3 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| N4 | C5 | sing | 1.47Å | 1.34Å | |
| N4 | C6 | sing | 1.47Å | 1.21Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H53 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.36Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.41Å | 1.45Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.41Å | 1.49Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.43Å | Aromatic |
| C11 | S14 | sing | 1.76Å | 1.78Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| S14 | N15 | sing | 1.66Å | 1.50Å | |
| S14 | O26 | doub | 1.42Å | 1.51Å | |
| S14 | O27 | doub | 1.42Å | 1.48Å | |
| N15 | C16 | sing | 1.47Å | 1.48Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.53Å | 1.58Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.60Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | N20 | sing | 1.47Å | 1.50Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N20 | C21 | sing | 1.35Å | 1.50Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| C21 | O22 | doub | 1.21Å | 1.23Å | |
| C21 | C23 | sing | 1.51Å | 1.57Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | S25 | sing | 1.81Å | 1.82Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| S25 | H25 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 127.3° | 121.3° |
| C2 | C1 | C10 | 113.7° | 119.4° |
| C1 | C2 | C13 | 125.0° | 119.7° |
| C1 | C2 | H2 | 117.5° | 120.2° |
| C3 | C1 | C10 | 119.0° | 119.3° |
| C1 | C3 | N4 | 125.2° | 120.3° |
| C1 | C3 | C7 | 117.7° | 119.4° |
| C1 | C10 | C9 | 118.7° | 119.5° |
| C1 | C10 | C11 | 121.2° | 119.3° |
| C13 | C2 | H2 | 117.5° | 120.2° |
| C2 | C13 | C12 | 120.9° | 121.0° |
| C2 | C13 | H13 | 119.6° | 119.5° |
| N4 | C3 | C7 | 117.1° | 120.3° |
| C3 | N4 | C5 | 110.2° | 106.7° |
| C3 | N4 | C6 | 116.0° | 106.7° |
| C3 | C7 | C8 | 123.0° | 120.7° |
| C3 | C7 | H7 | 118.5° | 119.6° |
| C5 | N4 | C6 | 112.1° | 106.7° |
| N4 | C5 | H51 | 109.4° | 109.5° |
| N4 | C5 | H52 | 109.5° | 109.5° |
| N4 | C5 | H53 | 109.5° | 109.5° |
| N4 | C6 | H61 | 109.5° | 109.5° |
| N4 | C6 | H62 | 109.5° | 109.5° |
| N4 | C6 | H63 | 109.5° | 109.5° |
| H51 | C5 | H52 | 109.5° | 109.5° |
| H51 | C5 | H53 | 109.4° | 109.5° |
| H52 | C5 | H53 | 109.4° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.4° | 109.4° |
| H62 | C6 | H63 | 109.5° | 109.4° |
| C8 | C7 | H7 | 118.5° | 119.7° |
| C7 | C8 | C9 | 119.6° | 121.1° |
| C7 | C8 | H8 | 120.2° | 119.5° |
| C9 | C8 | H8 | 120.2° | 119.4° |
| C8 | C9 | C10 | 122.1° | 120.0° |
| C8 | C9 | H9 | 118.9° | 120.0° |
| C10 | C9 | H9 | 119.0° | 120.0° |
| C9 | C10 | C11 | 120.2° | 121.2° |
| C10 | C11 | C12 | 119.6° | 119.7° |
| C10 | C11 | S14 | 121.3° | 120.2° |
| C12 | C11 | S14 | 119.2° | 120.1° |
| C11 | C12 | C13 | 119.7° | 120.9° |
| C11 | C12 | H12 | 120.1° | 119.5° |
| C11 | S14 | N15 | 114.8° | 107.4° |
| C11 | S14 | O26 | 109.8° | 105.8° |
| C11 | S14 | O27 | 108.3° | 105.7° |
| C13 | C12 | H12 | 120.1° | 119.5° |
| C12 | C13 | H13 | 119.6° | 119.5° |
| N15 | S14 | O26 | 109.0° | 105.8° |
| N15 | S14 | O27 | 104.9° | 105.7° |
| S14 | N15 | C16 | 122.2° | 120.0° |
| S14 | N15 | H15 | 105.4° | 120.0° |
| O26 | S14 | O27 | 109.9° | 125.4° |
| C16 | N15 | H15 | 105.4° | 120.0° |
| N15 | C16 | C17 | 110.5° | 109.5° |
| N15 | C16 | H161 | 108.9° | 109.5° |
| N15 | C16 | H162 | 109.1° | 109.5° |
| C17 | C16 | H161 | 108.9° | 109.5° |
| C17 | C16 | H162 | 109.1° | 109.5° |
| C16 | C17 | C18 | 109.7° | 109.4° |
| C16 | C17 | H171 | 109.3° | 109.5° |
| C16 | C17 | H172 | 109.4° | 109.5° |
| H161 | C16 | H162 | 110.3° | 109.4° |
| C18 | C17 | H171 | 109.3° | 109.5° |
| C18 | C17 | H172 | 109.4° | 109.5° |
| C17 | C18 | C19 | 113.4° | 109.5° |
| C17 | C18 | H181 | 107.3° | 109.5° |
| C17 | C18 | H182 | 108.2° | 109.5° |
| H171 | C17 | H172 | 109.7° | 109.5° |
| C19 | C18 | H181 | 107.3° | 109.5° |
| C19 | C18 | H182 | 108.2° | 109.5° |
| C18 | C19 | N20 | 113.1° | 109.5° |
| C18 | C19 | H191 | 107.5° | 109.5° |
| C18 | C19 | H192 | 108.3° | 109.4° |
| H181 | C18 | H182 | 112.6° | 109.5° |
| N20 | C19 | H191 | 107.5° | 109.5° |
| N20 | C19 | H192 | 108.3° | 109.5° |
| C19 | N20 | C21 | 117.4° | 120.0° |
| C19 | N20 | H20 | 121.3° | 120.0° |
| H191 | C19 | H192 | 112.3° | 109.4° |
| C21 | N20 | H20 | 121.3° | 120.0° |
| N20 | C21 | O22 | 119.6° | 120.0° |
| N20 | C21 | C23 | 117.0° | 120.0° |
| O22 | C21 | C23 | 123.4° | 120.0° |
| C21 | C23 | C24 | 114.1° | 109.5° |
| C21 | C23 | H231 | 106.9° | 109.4° |
| C21 | C23 | H232 | 108.0° | 109.5° |
| C24 | C23 | H231 | 106.9° | 109.5° |
| C24 | C23 | H232 | 108.0° | 109.5° |
| C23 | C24 | S25 | 120.0° | 109.5° |
| C23 | C24 | H241 | 103.7° | 109.5° |
| C23 | C24 | H242 | 106.1° | 109.4° |
| H231 | C23 | H232 | 113.1° | 109.5° |
| S25 | C24 | H241 | 103.6° | 109.5° |
| S25 | C24 | H242 | 106.1° | 109.5° |
| C24 | S25 | H25 | 109.5° | 100.0° |
| H241 | C24 | H242 | 118.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C10 | 179.1° | 179.4° |
| C1 | C2 | C13 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | N4 | 0.9° | 0.2° |
| C2 | C1 | C3 | C7 | 179.7° | 180.0° |
| C2 | C1 | C10 | C9 | 179.9° | 180.0° |
| C2 | C1 | C10 | C11 | 1.2° | 0.3° |
| C1 | C2 | C13 | C12 | 0.3° | 0.0° |
| C1 | C2 | C13 | H13 | 179.6° | 179.9° |
| C3 | C1 | C2 | C13 | 179.9° | 179.4° |
| C3 | C1 | C2 | H2 | 0.1° | 0.5° |
| C1 | C3 | N4 | C7 | 179.4° | 179.7° |
| C1 | C3 | N4 | C5 | 86.2° | 119.7° |
| C1 | C3 | N4 | C6 | 42.6° | 126.5° |
| C1 | C3 | C7 | C8 | 0.5° | 0.2° |
| C1 | C3 | C7 | H7 | 179.5° | 179.8° |
| C3 | C1 | C10 | C9 | 0.7° | 0.6° |
| C3 | C1 | C10 | C11 | 179.6° | 179.7° |
| C10 | C1 | C2 | C13 | 0.7° | 0.0° |
| C10 | C1 | C2 | H2 | 179.3° | 179.9° |
| C10 | C1 | C3 | N4 | 180.0° | 179.6° |
| C10 | C1 | C3 | C7 | 0.6° | 0.6° |
| C1 | C10 | C9 | C8 | 0.7° | 0.3° |
| C1 | C10 | C9 | C11 | 178.9° | 179.6° |
| C1 | C10 | C9 | H9 | 179.3° | 179.7° |
| C1 | C10 | C11 | C12 | 1.3° | 0.5° |
| C1 | C10 | C11 | S14 | 179.1° | 180.0° |
| C2 | C13 | C12 | C11 | 0.4° | 0.2° |
| C2 | C13 | C12 | H13 | 180.0° | 179.9° |
| C2 | C13 | C12 | H12 | 179.6° | 180.0° |
| H2 | C2 | C13 | C12 | 179.7° | 180.0° |
| H2 | C2 | C13 | H13 | 0.4° | 0.1° |
| C3 | N4 | C5 | C6 | 130.9° | 113.8° |
| C3 | N4 | C5 | H51 | 123.2° | 180.0° |
| C3 | N4 | C5 | H52 | 116.7° | 60.0° |
| C3 | N4 | C5 | H53 | 3.3° | 60.0° |
| C3 | N4 | C6 | H61 | 67.6° | 66.2° |
| C3 | N4 | C6 | H62 | 52.4° | 173.8° |
| C3 | N4 | C6 | H63 | 172.4° | 53.8° |
| N4 | C3 | C7 | C8 | 179.9° | 180.0° |
| N4 | C3 | C7 | H7 | 0.1° | 0.0° |
| C7 | C3 | N4 | C5 | 94.4° | 60.0° |
| C7 | C3 | N4 | C6 | 136.8° | 53.8° |
| C3 | C7 | C8 | H7 | 180.0° | 180.0° |
| C3 | C7 | C8 | C9 | 0.4° | 0.1° |
| C3 | C7 | C8 | H8 | 179.6° | 180.0° |
| N4 | C5 | H51 | H52 | 120.0° | 120.0° |
| N4 | C5 | H51 | H53 | 120.0° | 120.0° |
| N4 | C5 | H52 | H53 | 120.0° | 120.0° |
| C5 | N4 | C6 | H61 | 60.3° | 180.0° |
| C5 | N4 | C6 | H62 | 179.7° | 60.0° |
| C5 | N4 | C6 | H63 | 59.7° | 60.0° |
| C6 | N4 | C5 | H51 | 7.7° | 66.2° |
| C6 | N4 | C5 | H52 | 112.4° | 173.8° |
| C6 | N4 | C5 | H53 | 127.6° | 53.8° |
| N4 | C6 | H61 | H62 | 120.0° | 120.1° |
| N4 | C6 | H61 | H63 | 120.0° | 120.0° |
| N4 | C6 | H62 | H63 | 120.0° | 120.0° |
| H51 | C5 | H52 | H53 | 120.0° | 120.0° |
| H61 | C6 | H62 | H63 | 120.0° | 119.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.5° | 0.1° |
| C7 | C8 | C9 | H9 | 179.5° | 179.9° |
| H7 | C7 | C8 | C9 | 179.6° | 179.9° |
| H7 | C7 | C8 | H8 | 0.4° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.6° | 179.9° |
| H8 | C8 | C9 | C10 | 179.5° | 180.0° |
| H8 | C8 | C9 | H9 | 0.5° | 0.0° |
| C9 | C10 | C11 | C12 | 179.8° | 179.8° |
| C9 | C10 | C11 | S14 | 0.2° | 0.3° |
| H9 | C9 | C10 | C11 | 0.4° | 0.1° |
| C10 | C11 | C12 | S14 | 179.7° | 179.5° |
| C10 | C11 | C12 | C13 | 0.8° | 0.5° |
| C10 | C11 | C12 | H12 | 179.1° | 179.8° |
| C10 | C11 | S14 | N15 | 66.3° | 64.4° |
| C10 | C11 | S14 | O26 | 170.6° | 177.0° |
| C10 | C11 | S14 | O27 | 50.5° | 48.2° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | H13 | 179.6° | 179.7° |
| C12 | C11 | S14 | N15 | 114.1° | 116.1° |
| C12 | C11 | S14 | O26 | 9.1° | 3.4° |
| C12 | C11 | S14 | O27 | 129.2° | 131.4° |
| S14 | C11 | C12 | C13 | 179.5° | 180.0° |
| S14 | C11 | C12 | H12 | 0.5° | 0.2° |
| C11 | S14 | N15 | O26 | 123.6° | 112.6° |
| C11 | S14 | N15 | O27 | 118.7° | 112.5° |
| C11 | S14 | O26 | O27 | 119.0° | 123.1° |
| C11 | S14 | N15 | C16 | 20.7° | 64.2° |
| C11 | S14 | N15 | H15 | 99.3° | 115.8° |
| H12 | C12 | C13 | H13 | 0.4° | 0.1° |
| N15 | S14 | O26 | O27 | 114.5° | 123.2° |
| S14 | N15 | C16 | H15 | 120.0° | 179.9° |
| S14 | N15 | C16 | C17 | 123.3° | 163.7° |
| S14 | N15 | C16 | H161 | 117.2° | 76.2° |
| S14 | N15 | C16 | H162 | 3.3° | 43.7° |
| O26 | S14 | N15 | C16 | 102.9° | 48.4° |
| O26 | S14 | N15 | H15 | 137.1° | 131.5° |
| O27 | S14 | N15 | C16 | 139.4° | 176.8° |
| O27 | S14 | N15 | H15 | 19.4° | 3.3° |
| N15 | C16 | C17 | H161 | 119.6° | 120.0° |
| N15 | C16 | C17 | H162 | 120.0° | 120.0° |
| N15 | C16 | H161 | H162 | 119.7° | 120.0° |
| N15 | C16 | C17 | C18 | 53.9° | 180.0° |
| N15 | C16 | C17 | H171 | 173.8° | 60.0° |
| N15 | C16 | C17 | H172 | 66.1° | 60.0° |
| H15 | N15 | C16 | C17 | 116.7° | 16.2° |
| H15 | N15 | C16 | H161 | 2.8° | 103.9° |
| H15 | N15 | C16 | H162 | 123.3° | 136.2° |
| C17 | C16 | H161 | H162 | 119.7° | 120.0° |
| C16 | C17 | C18 | H171 | 119.9° | 120.0° |
| C16 | C17 | C18 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 119.9° | 120.0° |
| C16 | C17 | C18 | C19 | 176.7° | 180.0° |
| C16 | C17 | C18 | H181 | 65.0° | 60.0° |
| C16 | C17 | C18 | H182 | 56.7° | 60.0° |
| H161 | C16 | C17 | C18 | 65.6° | 60.0° |
| H161 | C16 | C17 | H171 | 54.2° | 180.0° |
| H161 | C16 | C17 | H172 | 174.3° | 60.0° |
| H162 | C16 | C17 | C18 | 173.9° | 60.0° |
| H162 | C16 | C17 | H171 | 66.2° | 60.0° |
| H162 | C16 | C17 | H172 | 53.9° | 180.0° |
| C18 | C17 | H171 | H172 | 119.9° | 120.0° |
| C17 | C18 | C19 | H181 | 118.3° | 120.0° |
| C17 | C18 | C19 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H182 | 118.9° | 120.0° |
| C17 | C18 | C19 | N20 | 165.4° | 180.0° |
| C17 | C18 | C19 | H191 | 76.2° | 60.0° |
| C17 | C18 | C19 | H192 | 45.4° | 60.0° |
| H171 | C17 | C18 | C19 | 56.8° | 60.0° |
| H171 | C17 | C18 | H181 | 175.1° | 180.0° |
| H171 | C17 | C18 | H182 | 63.2° | 60.0° |
| H172 | C17 | C18 | C19 | 63.3° | 60.0° |
| H172 | C17 | C18 | H181 | 55.0° | 60.0° |
| H172 | C17 | C18 | H182 | 176.7° | NaN° |
| C19 | C18 | H181 | H182 | 118.9° | 120.0° |
| C18 | C19 | N20 | H191 | 118.5° | 120.1° |
| C18 | C19 | N20 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H192 | 119.0° | 119.9° |
| C18 | C19 | N20 | C21 | 111.2° | 179.9° |
| C18 | C19 | N20 | H20 | 68.9° | 0.0° |
| H181 | C18 | C19 | N20 | 47.1° | 60.0° |
| H181 | C18 | C19 | H191 | 165.6° | 180.0° |
| H181 | C18 | C19 | H192 | 72.9° | 60.0° |
| H182 | C18 | C19 | N20 | 74.6° | 60.0° |
| H182 | C18 | C19 | H191 | 43.8° | 60.0° |
| H182 | C18 | C19 | H192 | 165.4° | 180.0° |
| N20 | C19 | H191 | H192 | 119.0° | 120.0° |
| C19 | N20 | C21 | H20 | 180.0° | 179.9° |
| C19 | N20 | C21 | O22 | 0.1° | 0.1° |
| C19 | N20 | C21 | C23 | 179.2° | 180.0° |
| H191 | C19 | N20 | C21 | 130.4° | 60.0° |
| H191 | C19 | N20 | H20 | 49.6° | 120.1° |
| H192 | C19 | N20 | C21 | 8.8° | 59.9° |
| H192 | C19 | N20 | H20 | 171.1° | 119.9° |
| N20 | C21 | O22 | C23 | 179.1° | 179.9° |
| N20 | C21 | C23 | C24 | 155.8° | 180.0° |
| N20 | C21 | C23 | H231 | 37.8° | 60.1° |
| N20 | C21 | C23 | H232 | 84.2° | 59.9° |
| H20 | N20 | C21 | O22 | 179.9° | 180.0° |
| H20 | N20 | C21 | C23 | 0.8° | 0.1° |
| O22 | C21 | C23 | C24 | 23.3° | 0.1° |
| O22 | C21 | C23 | H231 | 141.3° | 120.0° |
| O22 | C21 | C23 | H232 | 96.7° | 120.0° |
| C21 | C23 | C24 | H231 | 118.0° | 119.9° |
| C21 | C23 | C24 | H232 | 120.0° | 120.0° |
| C21 | C23 | H231 | H232 | 118.7° | 120.0° |
| C21 | C23 | C24 | S25 | 79.1° | 180.0° |
| C21 | C23 | C24 | H241 | 166.1° | 60.1° |
| C21 | C23 | C24 | H242 | 40.9° | 60.0° |
| C24 | C23 | H231 | H232 | 118.7° | 120.0° |
| C23 | C24 | S25 | H241 | 114.9° | 120.0° |
| C23 | C24 | S25 | H242 | 120.0° | 120.0° |
| C23 | C24 | H241 | H242 | 117.0° | 120.0° |
| C23 | C24 | S25 | H25 | 125.0° | 180.0° |
| H231 | C23 | C24 | S25 | 38.9° | 60.0° |
| H231 | C23 | C24 | H241 | 76.0° | 180.0° |
| H231 | C23 | C24 | H242 | 158.9° | 60.0° |
| H232 | C23 | C24 | S25 | 160.9° | 60.0° |
| H232 | C23 | C24 | H241 | 46.0° | 60.0° |
| H232 | C23 | C24 | H242 | 79.1° | 180.0° |
| S25 | C24 | H241 | H242 | 116.9° | 120.0° |
| H241 | C24 | S25 | H25 | 10.1° | 60.0° |
| H242 | C24 | S25 | H25 | 115.0° | 60.0° |
