Q4Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | N1 | sing | 1.66Å | 1.67Å | |
| S | O1 | doub | 1.42Å | 1.41Å | |
| S | O2 | doub | 1.42Å | 1.42Å | |
| S | C4 | sing | 1.81Å | 1.76Å | |
| N1 | C11 | sing | 1.46Å | 1.50Å | |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.47Å | 1.51Å | |
| N2 | C13 | sing | 1.47Å | 1.51Å | |
| N2 | C17 | sing | 1.47Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C17 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C08 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | S | O1 | 104.8° | 104.3° |
| N1 | S | O2 | 105.7° | 104.3° |
| N1 | S | C4 | 109.7° | 104.5° |
| S | N1 | C11 | 119.0° | 120.0° |
| S | N1 | H1 | 107.1° | 120.0° |
| O1 | S | O2 | 122.3° | 121.0° |
| O1 | S | C4 | 106.8° | 110.6° |
| O2 | S | C4 | 107.2° | 110.5° |
| S | C4 | C3 | 117.1° | 109.4° |
| S | C4 | H41C | 107.5° | 109.5° |
| S | C4 | H42C | 107.6° | 109.5° |
| N1 | C11 | C12 | 116.5° | 109.5° |
| C11 | N1 | H1 | 107.0° | 120.0° |
| N1 | C11 | H111 | 107.7° | 109.5° |
| N1 | C11 | H112 | 107.7° | 109.5° |
| C3 | C2 | C10 | 121.9° | 120.0° |
| C2 | C3 | C4 | 121.4° | 120.0° |
| C2 | C3 | C7 | 119.2° | 120.0° |
| C3 | C2 | H2 | 119.0° | 120.0° |
| C2 | C10 | C9 | 119.0° | 120.0° |
| C10 | C2 | H2 | 119.0° | 120.0° |
| C2 | C10 | H10 | 120.5° | 120.0° |
| C12 | N2 | C13 | 108.5° | 111.0° |
| C12 | N2 | C17 | 106.4° | 111.0° |
| N2 | C12 | C11 | 114.7° | 109.5° |
| N2 | C12 | H121 | 108.2° | 109.5° |
| N2 | C12 | H122 | 108.2° | 109.5° |
| C13 | N2 | C17 | 106.5° | 111.0° |
| N2 | C13 | C14 | 114.0° | 109.5° |
| N2 | C13 | H131 | 108.3° | 109.5° |
| N2 | C13 | H132 | 108.3° | 109.5° |
| N2 | C17 | C6 | 115.9° | 109.5° |
| N2 | C17 | H171 | 107.8° | 109.5° |
| N2 | C17 | H172 | 107.8° | 109.4° |
| C4 | C3 | C7 | 119.4° | 120.0° |
| C3 | C4 | H41C | 107.6° | 109.5° |
| C3 | C4 | H42C | 107.5° | 109.5° |
| C3 | C7 | C8 | 119.3° | 120.0° |
| C3 | C7 | H7 | 120.4° | 120.0° |
| C6 | C17 | H171 | 107.8° | 109.5° |
| C6 | C17 | H172 | 107.8° | 109.5° |
| C17 | C6 | H61C | 109.5° | 109.5° |
| C17 | C6 | H62C | 109.4° | 109.4° |
| C17 | C6 | H63C | 109.5° | 109.4° |
| C7 | C8 | C9 | 121.1° | 120.0° |
| C8 | C7 | H7 | 120.3° | 119.9° |
| C7 | C8 | H8 | 119.5° | 120.0° |
| C8 | C9 | C10 | 119.5° | 120.0° |
| C8 | C9 | C08 | 120.6° | 120.0° |
| C9 | C8 | H8 | 119.5° | 120.0° |
| C10 | C9 | C08 | 119.9° | 120.0° |
| C9 | C10 | H10 | 120.5° | 120.0° |
| C9 | C08 | H081 | 109.5° | 109.5° |
| C9 | C08 | H082 | 109.4° | 109.5° |
| C9 | C08 | H083 | 109.5° | 109.4° |
| C12 | C11 | H111 | 107.7° | 109.5° |
| C12 | C11 | H112 | 107.7° | 109.4° |
| C11 | C12 | H121 | 108.2° | 109.4° |
| C11 | C12 | H122 | 108.1° | 109.5° |
| C14 | C13 | H131 | 108.3° | 109.5° |
| C14 | C13 | H132 | 108.3° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H143 | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H61C | C6 | H63C | 109.4° | 109.5° |
| H62C | C6 | H63C | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H081 | C08 | H083 | 109.4° | 109.5° |
| H082 | C08 | H083 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | S | O1 | O2 | 119.9° | 116.7° |
| N1 | S | O1 | C4 | 116.3° | 111.7° |
| N1 | S | O2 | C4 | 116.9° | 111.7° |
| S | N1 | C11 | H1 | 121.4° | 180.0° |
| N1 | S | C4 | C3 | 57.1° | 180.0° |
| S | N1 | C11 | C12 | 93.2° | 165.0° |
| N1 | S | C4 | H41C | 178.3° | 60.0° |
| N1 | S | C4 | H42C | 64.0° | 60.0° |
| S | N1 | C11 | H111 | 145.8° | 74.9° |
| S | N1 | C11 | H112 | 27.9° | 45.0° |
| O1 | S | O2 | C4 | 123.6° | 131.6° |
| O1 | S | N1 | C11 | 58.4° | 178.9° |
| O1 | S | C4 | C3 | 170.2° | 68.4° |
| O1 | S | N1 | H1 | 63.0° | 1.1° |
| O1 | S | C4 | H41C | 68.7° | 171.6° |
| O1 | S | C4 | H42C | 49.1° | 51.6° |
| O2 | S | N1 | C11 | 171.2° | 51.1° |
| O2 | S | C4 | C3 | 57.1° | 68.4° |
| O2 | S | N1 | H1 | 67.5° | 128.9° |
| O2 | S | C4 | H41C | 64.0° | 51.6° |
| O2 | S | C4 | H42C | 178.2° | 171.6° |
| C4 | S | N1 | C11 | 56.0° | 65.0° |
| S | C4 | C3 | C2 | 81.6° | 90.1° |
| S | C4 | C3 | H41C | 121.1° | 120.0° |
| S | C4 | C3 | H42C | 121.1° | 120.0° |
| S | C4 | C3 | C7 | 98.1° | 90.0° |
| C4 | S | N1 | H1 | 177.3° | 115.0° |
| S | C4 | H41C | H42C | 116.6° | 120.0° |
| N1 | C11 | C12 | N2 | 17.2° | 180.0° |
| N1 | C11 | C12 | H111 | 121.0° | 120.1° |
| N1 | C11 | C12 | H112 | 121.0° | 120.0° |
| N1 | C11 | H111 | H112 | 116.8° | 120.0° |
| N1 | C11 | C12 | H121 | 138.0° | 60.0° |
| N1 | C11 | C12 | H122 | 103.5° | 59.9° |
| C3 | C2 | C10 | H2 | 180.0° | 179.6° |
| C2 | C3 | C4 | C7 | 179.8° | 180.0° |
| C2 | C3 | C7 | C8 | 0.2° | 0.0° |
| C3 | C2 | C10 | C9 | 0.4° | 0.1° |
| C2 | C3 | C4 | H41C | 39.5° | 29.9° |
| C2 | C3 | C4 | H42C | 157.2° | 150.0° |
| C3 | C2 | C10 | H10 | 179.5° | 179.9° |
| C2 | C3 | C7 | H7 | 179.8° | 179.9° |
| C10 | C2 | C3 | C4 | 179.2° | 180.0° |
| C10 | C2 | C3 | C7 | 0.5° | 0.1° |
| C2 | C10 | C9 | C8 | 0.0° | 0.1° |
| C2 | C10 | C9 | H10 | 180.0° | 179.9° |
| C2 | C10 | C9 | C08 | 179.5° | 179.9° |
| C12 | N2 | C13 | C17 | 114.2° | 123.9° |
| C12 | N2 | C17 | C6 | 165.7° | 163.8° |
| N2 | C12 | C11 | H121 | 120.8° | 120.0° |
| N2 | C12 | C11 | H122 | 120.8° | 120.0° |
| C12 | N2 | C13 | C14 | 40.3° | 75.8° |
| N2 | C12 | C11 | H111 | 138.2° | 59.9° |
| N2 | C12 | C11 | H112 | 103.8° | 60.0° |
| N2 | C12 | H121 | H122 | 117.7° | 120.0° |
| C12 | N2 | C13 | H131 | 160.9° | 44.2° |
| C12 | N2 | C13 | H132 | 80.4° | 164.2° |
| C12 | N2 | C17 | H171 | 73.4° | 76.2° |
| C12 | N2 | C17 | H172 | 44.7° | 43.8° |
| C13 | N2 | C17 | C6 | 50.0° | 72.3° |
| C13 | N2 | C12 | C11 | 127.3° | 170.0° |
| N2 | C13 | C14 | H131 | 120.7° | 120.0° |
| N2 | C13 | C14 | H132 | 120.7° | 120.0° |
| C13 | N2 | C12 | H121 | 6.6° | 70.0° |
| C13 | N2 | C12 | H122 | 111.9° | 50.0° |
| N2 | C13 | H131 | H132 | 117.9° | 120.0° |
| C13 | N2 | C17 | H171 | 171.0° | 47.7° |
| C13 | N2 | C17 | H172 | 70.9° | 167.7° |
| N2 | C13 | C14 | H141 | 180.0° | 64.0° |
| N2 | C13 | C14 | H142 | 60.0° | 55.9° |
| N2 | C13 | C14 | H143 | 60.0° | 175.9° |
| N2 | C17 | C6 | H171 | 120.9° | 120.1° |
| N2 | C17 | C6 | H172 | 120.9° | 119.9° |
| C17 | N2 | C12 | C11 | 118.4° | 66.1° |
| C17 | N2 | C13 | C14 | 154.5° | 160.3° |
| C17 | N2 | C12 | H121 | 120.8° | 53.9° |
| C17 | N2 | C12 | H122 | 2.3° | 173.9° |
| C17 | N2 | C13 | H131 | 84.9° | 79.7° |
| C17 | N2 | C13 | H132 | 33.8° | 40.3° |
| N2 | C17 | H171 | H172 | 117.1° | 120.0° |
| N2 | C17 | C6 | H61C | 180.0° | 53.0° |
| N2 | C17 | C6 | H62C | 60.0° | 67.0° |
| N2 | C17 | C6 | H63C | 60.0° | 173.0° |
| C4 | C3 | C7 | C8 | 179.5° | 180.0° |
| C3 | C4 | H41C | H42C | 116.5° | 120.0° |
| C4 | C3 | C2 | H2 | 0.8° | 0.4° |
| C4 | C3 | C7 | H7 | 0.5° | 0.0° |
| C3 | C7 | C8 | H7 | 180.0° | 179.9° |
| C3 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C3 | C4 | H41C | 140.8° | 150.0° |
| C7 | C3 | C4 | H42C | 23.0° | 30.0° |
| C7 | C3 | C2 | H2 | 179.5° | 179.7° |
| C3 | C7 | C8 | H8 | 179.8° | 179.9° |
| C6 | C17 | H171 | H172 | 117.0° | 120.0° |
| C17 | C6 | H61C | H62C | 120.0° | 119.9° |
| C17 | C6 | H61C | H63C | 120.0° | 120.0° |
| C17 | C6 | H62C | H63C | 120.0° | 120.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.1° |
| C7 | C8 | C9 | C08 | 179.8° | 180.0° |
| C8 | C9 | C10 | C08 | 179.5° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C9 | C8 | C7 | H7 | 179.8° | 179.9° |
| C8 | C9 | C08 | H081 | 90.2° | 90.0° |
| C8 | C9 | C08 | H082 | 149.8° | 150.0° |
| C8 | C9 | C08 | H083 | 29.8° | 30.1° |
| C9 | C10 | C2 | H2 | 179.6° | 179.7° |
| C10 | C9 | C8 | H8 | 179.7° | 180.0° |
| C10 | C9 | C08 | H081 | 90.2° | 90.0° |
| C10 | C9 | C08 | H082 | 29.8° | 30.0° |
| C10 | C9 | C08 | H083 | 149.8° | 150.0° |
| C08 | C9 | C10 | H10 | 0.5° | 0.0° |
| C08 | C9 | C8 | H8 | 0.2° | 0.1° |
| C9 | C08 | H081 | H082 | 120.0° | 120.0° |
| C9 | C08 | H081 | H083 | 120.0° | 120.0° |
| C9 | C08 | H082 | H083 | 120.0° | 119.9° |
| C12 | C11 | N1 | H1 | 28.2° | 15.0° |
| C12 | C11 | H111 | H112 | 116.8° | 119.9° |
| C11 | C12 | H121 | H122 | 117.6° | 120.0° |
| C14 | C13 | H131 | H132 | 117.9° | 120.0° |
| C13 | C14 | H141 | H142 | 120.0° | 119.9° |
| C13 | C14 | H141 | H143 | 120.0° | 120.1° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| H1 | N1 | C11 | H111 | 92.8° | 105.0° |
| H1 | N1 | C11 | H112 | 149.2° | 135.0° |
| H111 | C11 | C12 | H121 | 101.0° | 60.1° |
| H111 | C11 | C12 | H122 | 17.5° | 180.0° |
| H112 | C11 | C12 | H121 | 17.0° | 180.0° |
| H112 | C11 | C12 | H122 | 135.5° | 60.0° |
| H2 | C2 | C10 | H10 | 0.5° | 0.3° |
| H131 | C13 | C14 | H141 | 59.3° | 176.0° |
| H131 | C13 | C14 | H142 | 179.3° | 64.1° |
| H131 | C13 | C14 | H143 | 60.7° | 55.9° |
| H132 | C13 | C14 | H141 | 59.3° | 55.9° |
| H132 | C13 | C14 | H142 | 60.7° | 175.9° |
| H132 | C13 | C14 | H143 | 179.3° | 64.1° |
| H171 | C17 | C6 | H61C | 59.0° | 173.0° |
| H171 | C17 | C6 | H62C | 179.1° | 53.1° |
| H171 | C17 | C6 | H63C | 60.9° | 67.0° |
| H172 | C17 | C6 | H61C | 59.1° | 67.0° |
| H172 | C17 | C6 | H62C | 60.9° | 173.1° |
| H172 | C17 | C6 | H63C | 179.0° | 53.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H61C | C6 | H62C | H63C | 119.9° | 120.1° |
| H081 | C08 | H082 | H083 | 120.0° | 120.1° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
