NOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.31Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | S8 | sing | 1.76Å | 1.76Å | |
| O1 | C44 | sing | 1.43Å | 1.31Å | |
| C11 | N10 | sing | 1.46Å | 1.46Å | |
| C11 | C20 | sing | 1.53Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N10 | C18 | sing | 1.35Å | 1.33Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C18 | O19 | doub | 1.21Å | 1.23Å | |
| C18 | C12 | sing | 1.51Å | 1.57Å | |
| C12 | C16 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C15 | sing | 1.53Å | 1.51Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.56Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | C30 | sing | 1.53Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | S8 | sing | 1.81Å | 1.82Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| S8 | O9 | doub | 1.42Å | 1.58Å | |
| S8 | O41 | doub | 1.42Å | 1.59Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å | |
| C20 | N21 | sing | 1.47Å | 1.27Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N21 | H211 | sing | 1.01Å | 1.00Å | |
| N21 | H212 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C6 | 120.1° | 119.9° |
| C3 | C2 | H2 | 119.9° | 120.1° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C2 | C3 | O1 | 119.7° | 120.0° |
| C6 | C2 | H2 | 119.9° | 120.0° |
| C2 | C6 | C7 | 119.6° | 120.0° |
| C2 | C6 | H6 | 120.2° | 119.9° |
| C4 | C3 | O1 | 120.3° | 120.1° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C3 | O1 | C44 | 127.7° | 106.8° |
| C5 | C4 | H4 | 119.9° | 120.1° |
| C4 | C5 | C7 | 119.6° | 120.1° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C7 | C5 | H5 | 120.2° | 120.0° |
| C5 | C7 | C6 | 120.6° | 120.1° |
| C5 | C7 | S8 | 119.5° | 119.9° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C6 | C7 | S8 | 119.6° | 119.9° |
| C7 | S8 | C30 | 110.7° | 103.2° |
| C7 | S8 | O9 | 109.6° | 102.8° |
| C7 | S8 | O41 | 109.4° | 102.8° |
| O1 | C44 | H441 | 109.4° | 109.5° |
| O1 | C44 | H442 | 109.5° | 109.5° |
| O1 | C44 | H443 | 109.5° | 109.4° |
| N10 | C11 | C20 | 112.4° | 109.5° |
| N10 | C11 | H111 | 107.8° | 109.5° |
| N10 | C11 | H112 | 108.5° | 109.5° |
| C11 | N10 | C18 | 124.3° | 120.0° |
| C11 | N10 | HN10 | 117.8° | 120.0° |
| C20 | C11 | H111 | 107.8° | 109.4° |
| C20 | C11 | H112 | 108.5° | 109.5° |
| C11 | C20 | N21 | 119.7° | 109.5° |
| C11 | C20 | H201 | 103.8° | 109.4° |
| C11 | C20 | H202 | 106.2° | 109.4° |
| H111 | C11 | H112 | 111.8° | 109.5° |
| C18 | N10 | HN10 | 117.9° | 120.0° |
| N10 | C18 | O19 | 123.0° | 119.9° |
| N10 | C18 | C12 | 115.2° | 120.0° |
| O19 | C18 | C12 | 121.8° | 120.0° |
| C18 | C12 | C16 | 108.9° | 109.4° |
| C18 | C12 | C13 | 108.2° | 109.5° |
| C18 | C12 | H12 | 110.6° | 109.4° |
| C16 | C12 | C13 | 109.3° | 109.5° |
| C16 | C12 | H12 | 109.6° | 109.5° |
| C12 | C16 | C17 | 111.5° | 109.4° |
| C12 | C16 | H161 | 108.3° | 109.5° |
| C12 | C16 | H162 | 108.8° | 109.5° |
| C13 | C12 | H12 | 110.3° | 109.5° |
| C12 | C13 | C14 | 108.8° | 109.5° |
| C12 | C13 | C30 | 110.7° | 109.5° |
| C12 | C13 | H13 | 108.7° | 109.5° |
| C17 | C16 | H161 | 108.3° | 109.5° |
| C17 | C16 | H162 | 108.8° | 109.5° |
| C16 | C17 | C15 | 112.4° | 109.5° |
| C16 | C17 | H171 | 107.8° | 109.5° |
| C16 | C17 | H172 | 108.5° | 109.4° |
| H161 | C16 | H162 | 111.1° | 109.5° |
| C15 | C17 | H171 | 107.9° | 109.5° |
| C15 | C17 | H172 | 108.5° | 109.5° |
| C17 | C15 | C14 | 112.1° | 109.5° |
| C17 | C15 | H151 | 108.0° | 109.5° |
| C17 | C15 | H152 | 108.6° | 109.5° |
| H171 | C17 | H172 | 111.7° | 109.4° |
| C14 | C15 | H151 | 108.0° | 109.5° |
| C14 | C15 | H152 | 108.6° | 109.5° |
| C15 | C14 | C13 | 113.3° | 109.4° |
| C15 | C14 | H141 | 107.4° | 109.4° |
| C15 | C14 | H142 | 108.2° | 109.5° |
| H151 | C15 | H152 | 111.5° | 109.4° |
| C13 | C14 | H141 | 107.4° | 109.5° |
| C13 | C14 | H142 | 108.2° | 109.5° |
| C14 | C13 | C30 | 108.1° | 109.4° |
| C14 | C13 | H13 | 111.3° | 109.4° |
| H141 | C14 | H142 | 112.5° | 109.5° |
| C30 | C13 | H13 | 109.3° | 109.4° |
| C13 | C30 | S8 | 116.0° | 109.5° |
| C13 | C30 | H301 | 105.9° | 109.4° |
| C13 | C30 | H302 | 107.3° | 109.4° |
| S8 | C30 | H301 | 105.8° | 109.5° |
| S8 | C30 | H302 | 107.3° | 109.5° |
| C30 | S8 | O9 | 108.0° | 111.7° |
| C30 | S8 | O41 | 109.1° | 111.6° |
| H301 | C30 | H302 | 114.7° | 109.5° |
| O9 | S8 | O41 | 110.1° | 122.1° |
| H441 | C44 | H442 | 109.5° | 109.5° |
| H441 | C44 | H443 | 109.4° | 109.5° |
| H442 | C44 | H443 | 109.5° | 109.5° |
| N21 | C20 | H201 | 103.8° | 109.5° |
| N21 | C20 | H202 | 106.2° | 109.5° |
| C20 | N21 | H211 | 109.5° | 106.7° |
| C20 | N21 | H212 | 109.5° | 106.7° |
| H201 | C20 | H202 | 117.9° | 109.5° |
| H211 | N21 | H212 | 109.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C6 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | O1 | 174.2° | 179.7° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C2 | C6 | C7 | 0.3° | 0.0° |
| C3 | C2 | C6 | H6 | 179.7° | 180.0° |
| C2 | C3 | O1 | C44 | 177.7° | 180.0° |
| C6 | C2 | C3 | C4 | 0.3° | 0.3° |
| C6 | C2 | C3 | O1 | 174.5° | 180.0° |
| C2 | C6 | C7 | C5 | 0.3° | 0.0° |
| C2 | C6 | C7 | H6 | 180.0° | 180.0° |
| C2 | C6 | C7 | S8 | 173.6° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 179.8° |
| H2 | C2 | C3 | O1 | 5.5° | 0.0° |
| H2 | C2 | C6 | C7 | 179.7° | 180.0° |
| H2 | C2 | C6 | H6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.4° |
| C3 | C4 | C5 | C7 | 0.2° | 0.6° |
| C3 | C4 | C5 | H5 | 179.8° | 179.7° |
| C4 | C3 | O1 | C44 | 3.5° | 0.2° |
| O1 | C3 | C4 | C5 | 174.4° | 179.7° |
| O1 | C3 | C4 | H4 | 5.6° | 0.3° |
| C3 | O1 | C44 | H441 | 108.3° | 59.9° |
| C3 | O1 | C44 | H442 | 11.7° | 179.9° |
| C3 | O1 | C44 | H443 | 131.7° | 60.0° |
| C4 | C5 | C7 | H5 | 180.0° | 179.7° |
| C4 | C5 | C7 | C6 | 0.2° | 0.3° |
| C4 | C5 | C7 | S8 | 173.7° | 179.7° |
| H4 | C4 | C5 | C7 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.3° |
| C5 | C7 | C6 | S8 | 173.9° | 180.0° |
| C5 | C7 | C6 | H6 | 179.7° | 180.0° |
| C5 | C7 | S8 | C30 | 98.6° | 90.0° |
| C5 | C7 | S8 | O9 | 142.4° | 26.2° |
| C5 | C7 | S8 | O41 | 21.7° | 153.8° |
| H5 | C5 | C7 | C6 | 179.8° | 179.9° |
| H5 | C5 | C7 | S8 | 6.3° | 0.0° |
| C6 | C7 | S8 | C30 | 87.4° | 90.0° |
| C6 | C7 | S8 | O9 | 31.5° | 153.8° |
| C6 | C7 | S8 | O41 | 152.3° | 26.2° |
| H6 | C6 | C7 | S8 | 6.4° | 0.0° |
| C7 | S8 | C30 | C13 | 51.5° | 180.0° |
| C7 | S8 | C30 | O9 | 120.0° | 109.7° |
| C7 | S8 | C30 | O41 | 120.4° | 109.7° |
| C7 | S8 | C30 | H301 | 65.5° | 60.0° |
| C7 | S8 | C30 | H302 | 171.5° | 60.0° |
| C7 | S8 | O9 | O41 | 120.3° | 114.2° |
| O1 | C44 | H441 | H442 | 120.0° | 120.0° |
| O1 | C44 | H441 | H443 | 120.0° | 120.0° |
| O1 | C44 | H442 | H443 | 120.1° | 120.0° |
| N10 | C11 | C20 | H111 | 118.7° | 120.0° |
| N10 | C11 | C20 | H112 | 120.0° | 120.0° |
| N10 | C11 | H111 | H112 | 119.2° | 120.0° |
| C11 | N10 | C18 | HN10 | 180.0° | 180.0° |
| C11 | N10 | C18 | O19 | 11.3° | 0.0° |
| C11 | N10 | C18 | C12 | 168.8° | 180.0° |
| N10 | C11 | C20 | N21 | 153.9° | 180.0° |
| N10 | C11 | C20 | H201 | 91.1° | 60.0° |
| N10 | C11 | C20 | H202 | 33.9° | 60.0° |
| C20 | C11 | H111 | H112 | 119.2° | 120.0° |
| C20 | C11 | N10 | C18 | 96.7° | 180.0° |
| C20 | C11 | N10 | HN10 | 83.3° | 0.0° |
| C11 | C20 | N21 | H201 | 115.0° | 120.0° |
| C11 | C20 | N21 | H202 | 120.0° | 120.0° |
| C11 | C20 | H201 | H202 | 117.1° | 119.9° |
| C11 | C20 | N21 | H211 | 175.6° | 66.2° |
| C11 | C20 | N21 | H212 | 55.6° | 180.0° |
| H111 | C11 | N10 | C18 | 22.1° | 60.0° |
| H111 | C11 | N10 | HN10 | 158.0° | 120.0° |
| H111 | C11 | C20 | N21 | 87.4° | 60.0° |
| H111 | C11 | C20 | H201 | 27.6° | NaN° |
| H111 | C11 | C20 | H202 | 152.6° | 60.0° |
| H112 | C11 | N10 | C18 | 143.3° | 60.0° |
| H112 | C11 | N10 | HN10 | 36.7° | 120.0° |
| H112 | C11 | C20 | N21 | 33.9° | 60.0° |
| H112 | C11 | C20 | H201 | 148.9° | 60.0° |
| H112 | C11 | C20 | H202 | 86.1° | 180.0° |
| N10 | C18 | O19 | C12 | 179.8° | 180.0° |
| N10 | C18 | C12 | C16 | 111.9° | 60.0° |
| N10 | C18 | C12 | C13 | 129.5° | 180.0° |
| N10 | C18 | C12 | H12 | 8.6° | 60.0° |
| HN10 | N10 | C18 | O19 | 168.7° | 180.0° |
| HN10 | N10 | C18 | C12 | 11.2° | 0.0° |
| O19 | C18 | C12 | C16 | 68.3° | 120.0° |
| O19 | C18 | C12 | C13 | 50.3° | 0.0° |
| O19 | C18 | C12 | H12 | 171.2° | 120.0° |
| C18 | C12 | C16 | C13 | 118.0° | 120.0° |
| C18 | C12 | C16 | H12 | 121.1° | 120.0° |
| C18 | C12 | C13 | H12 | 121.1° | 120.0° |
| C18 | C12 | C16 | C17 | 176.8° | 180.0° |
| C18 | C12 | C16 | H161 | 64.1° | 60.0° |
| C18 | C12 | C16 | H162 | 56.8° | 60.0° |
| C18 | C12 | C13 | C14 | 175.7° | 180.0° |
| C18 | C12 | C13 | C30 | 65.7° | 60.0° |
| C18 | C12 | C13 | H13 | 54.4° | 60.0° |
| C16 | C12 | C13 | H12 | 120.5° | 120.1° |
| C12 | C16 | C17 | H161 | 119.1° | 120.0° |
| C12 | C16 | C17 | H162 | 120.0° | 120.0° |
| C12 | C16 | H161 | H162 | 119.4° | 120.1° |
| C12 | C16 | C17 | C15 | 55.7° | 60.0° |
| C12 | C16 | C17 | H171 | 63.1° | 60.0° |
| C12 | C16 | C17 | H172 | 175.7° | 180.0° |
| C16 | C12 | C13 | C14 | 57.3° | 60.0° |
| C16 | C12 | C13 | C30 | 175.9° | 180.0° |
| C16 | C12 | C13 | H13 | 64.0° | 60.0° |
| C13 | C12 | C16 | C17 | 58.8° | 60.0° |
| C13 | C12 | C16 | H161 | 178.0° | 180.0° |
| C13 | C12 | C16 | H162 | 61.2° | 59.9° |
| C12 | C13 | C14 | C15 | 55.7° | 60.0° |
| C12 | C13 | C14 | C30 | 120.2° | 120.0° |
| C12 | C13 | C14 | H13 | 119.7° | 120.1° |
| C12 | C13 | C14 | H141 | 62.7° | 59.9° |
| C12 | C13 | C14 | H142 | 175.7° | 180.0° |
| C12 | C13 | C30 | H13 | 119.7° | 120.1° |
| C12 | C13 | C30 | S8 | 172.8° | 175.0° |
| C12 | C13 | C30 | H301 | 55.8° | 54.9° |
| C12 | C13 | C30 | H302 | 67.2° | 65.0° |
| H12 | C12 | C16 | C17 | 62.1° | 60.1° |
| H12 | C12 | C16 | H161 | 57.0° | 59.9° |
| H12 | C12 | C16 | H162 | 177.9° | NaN° |
| H12 | C12 | C13 | C14 | 63.2° | 60.0° |
| H12 | C12 | C13 | C30 | 55.4° | 60.0° |
| H12 | C12 | C13 | H13 | 175.5° | 180.0° |
| C17 | C16 | H161 | H162 | 119.5° | 120.0° |
| C16 | C17 | C15 | H171 | 118.8° | 120.1° |
| C16 | C17 | C15 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 119.2° | 120.0° |
| C16 | C17 | C15 | C14 | 52.0° | 60.0° |
| C16 | C17 | C15 | H151 | 170.9° | 179.9° |
| C16 | C17 | C15 | H152 | 68.0° | 60.0° |
| H161 | C16 | C17 | C15 | 174.8° | 180.0° |
| H161 | C16 | C17 | H171 | 56.0° | 59.9° |
| H161 | C16 | C17 | H172 | 65.2° | 60.0° |
| H162 | C16 | C17 | C15 | 64.3° | 60.0° |
| H162 | C16 | C17 | H171 | 176.9° | 180.0° |
| H162 | C16 | C17 | H172 | 55.7° | 60.0° |
| C15 | C17 | H171 | H172 | 119.2° | 120.0° |
| C17 | C15 | C14 | H151 | 118.9° | 120.0° |
| C17 | C15 | C14 | H152 | 120.0° | 120.1° |
| C17 | C15 | H151 | H152 | 119.3° | 120.0° |
| C17 | C15 | C14 | C13 | 52.6° | 60.0° |
| C17 | C15 | C14 | H141 | 65.7° | 60.0° |
| C17 | C15 | C14 | H142 | 172.6° | 180.0° |
| H171 | C17 | C15 | C14 | 66.7° | 60.0° |
| H171 | C17 | C15 | H151 | 52.1° | 60.0° |
| H171 | C17 | C15 | H152 | 173.3° | 180.0° |
| H172 | C17 | C15 | C14 | 172.0° | 180.0° |
| H172 | C17 | C15 | H151 | 69.1° | 60.0° |
| H172 | C17 | C15 | H152 | 52.0° | 60.0° |
| C14 | C15 | H151 | H152 | 119.3° | 119.9° |
| C15 | C14 | C13 | H141 | 118.4° | 119.9° |
| C15 | C14 | C13 | H142 | 120.0° | 120.0° |
| C15 | C14 | H141 | H142 | 119.0° | 120.0° |
| C15 | C14 | C13 | C30 | 175.9° | 180.0° |
| C15 | C14 | C13 | H13 | 64.0° | 60.1° |
| H151 | C15 | C14 | C13 | 171.5° | 180.0° |
| H151 | C15 | C14 | H141 | 53.1° | 60.1° |
| H151 | C15 | C14 | H142 | 68.5° | 59.9° |
| H152 | C15 | C14 | C13 | 67.4° | 60.1° |
| H152 | C15 | C14 | H141 | 174.3° | 180.0° |
| H152 | C15 | C14 | H142 | 52.6° | 60.0° |
| C13 | C14 | H141 | H142 | 118.9° | 120.1° |
| C14 | C13 | C30 | H13 | 121.3° | 119.9° |
| C14 | C13 | C30 | S8 | 68.2° | 64.9° |
| C14 | C13 | C30 | H301 | 174.8° | 175.0° |
| C14 | C13 | C30 | H302 | 51.8° | 55.0° |
| H141 | C14 | C13 | C30 | 57.5° | 60.1° |
| H141 | C14 | C13 | H13 | 177.6° | 180.0° |
| H142 | C14 | C13 | C30 | 64.1° | 60.0° |
| H142 | C14 | C13 | H13 | 56.0° | 60.0° |
| C13 | C30 | S8 | H301 | 117.0° | 120.0° |
| C13 | C30 | S8 | H302 | 120.0° | 120.0° |
| C13 | C30 | H301 | H302 | 118.2° | 119.9° |
| C13 | C30 | S8 | O9 | 171.5° | 70.3° |
| C13 | C30 | S8 | O41 | 68.9° | 70.3° |
| H13 | C13 | C30 | S8 | 53.1° | 55.0° |
| H13 | C13 | C30 | H301 | 63.9° | 65.1° |
| H13 | C13 | C30 | H302 | 173.1° | 175.0° |
| S8 | C30 | H301 | H302 | 118.2° | 120.0° |
| C30 | S8 | O9 | O41 | 119.0° | 135.8° |
| H301 | C30 | S8 | O9 | 54.5° | 169.7° |
| H301 | C30 | S8 | O41 | 174.1° | 49.7° |
| H302 | C30 | S8 | O9 | 68.5° | 49.7° |
| H302 | C30 | S8 | O41 | 51.1° | 169.7° |
| H441 | C44 | H442 | H443 | 120.0° | 120.0° |
| N21 | C20 | H201 | H202 | 117.1° | 120.1° |
| C20 | N21 | H211 | H212 | 120.0° | 113.8° |
| H201 | C20 | N21 | H211 | 69.4° | 53.8° |
| H201 | C20 | N21 | H212 | 170.6° | 60.0° |
| H202 | C20 | N21 | H211 | 55.6° | 173.8° |
| H202 | C20 | N21 | H212 | 64.4° | 60.1° |
