326
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | S7 | sing | 1.76Å | 1.76Å | |
| C3 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.48Å | Aromatic |
| C5 | N11 | sing | 1.40Å | 1.25Å | Aromatic |
| C6 | C17 | sing | 1.51Å | 1.61Å | |
| S7 | O8 | doub | 1.42Å | 1.59Å | |
| S7 | O9 | doub | 1.42Å | 1.60Å | |
| S7 | O10 | sing | 1.52Å | 1.68Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| N11 | N12 | sing | 1.40Å | 1.37Å | Aromatic |
| N11 | C15 | sing | 1.35Å | 1.38Å | Aromatic |
| N12 | C13 | doub | 1.30Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.39Å | Aromatic |
| C13 | C21 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | N20 | sing | 1.36Å | 1.40Å | |
| C15 | O17 | sing | 1.35Å | 1.37Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.12Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| N19 | N20 | doub | 1.29Å | 1.21Å | |
| N19 | C25 | sing | 1.36Å | 1.44Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å | |
| O22 | C23 | sing | 1.35Å | 1.22Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C23 | C24 | sing | 1.47Å | 1.54Å | |
| C23 | O26 | doub | 1.21Å | 1.31Å | |
| C24 | C25 | doub | 1.41Å | 1.49Å | Aromatic |
| C24 | C27 | sing | 1.39Å | 1.45Å | Aromatic |
| C25 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.43Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | sing | 1.39Å | 1.44Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | S31 | sing | 1.76Å | 1.71Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| S31 | O32 | doub | 1.42Å | 1.51Å | |
| S31 | O33 | doub | 1.42Å | 1.59Å | |
| S31 | O34 | sing | 1.52Å | 1.51Å | |
| O34 | H34 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.1° |
| C2 | C1 | H1 | 118.8° | 120.0° |
| C1 | C2 | C3 | 121.5° | 120.1° |
| C1 | C2 | S7 | 121.5° | 120.0° |
| C6 | C1 | H1 | 121.2° | 119.9° |
| C1 | C6 | C5 | 120.9° | 119.9° |
| C1 | C6 | C17 | 111.4° | 120.1° |
| C3 | C2 | S7 | 117.0° | 119.9° |
| C2 | C3 | C4 | 119.4° | 120.1° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C2 | S7 | O8 | 110.9° | 105.7° |
| C2 | S7 | O9 | 113.5° | 105.8° |
| C2 | S7 | O10 | 112.9° | 107.4° |
| C4 | C3 | H3 | 120.4° | 119.9° |
| C3 | C4 | C5 | 121.4° | 119.9° |
| C3 | C4 | H4 | 118.8° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 116.8° | 119.9° |
| C4 | C5 | N11 | 116.8° | 120.1° |
| C6 | C5 | N11 | 126.4° | 120.1° |
| C5 | C6 | C17 | 127.7° | 120.0° |
| C5 | N11 | N12 | 119.9° | 125.7° |
| C5 | N11 | C15 | 131.8° | 125.8° |
| C6 | C17 | H171 | 111.5° | 109.5° |
| C6 | C17 | H172 | 111.4° | 109.5° |
| C6 | C17 | H173 | 111.5° | 109.4° |
| O8 | S7 | O9 | 110.0° | 125.3° |
| O8 | S7 | O10 | 114.5° | 105.8° |
| O9 | S7 | O10 | 94.1° | 105.8° |
| S7 | O10 | H10 | 112.9° | 106.8° |
| N12 | N11 | C15 | 108.0° | 108.5° |
| N11 | N12 | C13 | 108.4° | 109.2° |
| N11 | C15 | C14 | 108.5° | 107.1° |
| N11 | C15 | O17 | 125.0° | 126.5° |
| N12 | C13 | C14 | 107.9° | 108.2° |
| N12 | C13 | C21 | 124.3° | 125.9° |
| C14 | C13 | C21 | 127.8° | 126.0° |
| C13 | C14 | C15 | 107.2° | 107.1° |
| C13 | C14 | N20 | 125.7° | 126.4° |
| C13 | C21 | H211 | 107.0° | 109.5° |
| C13 | C21 | H212 | 124.3° | 109.4° |
| C13 | C21 | H213 | 106.9° | 109.5° |
| C15 | C14 | N20 | 127.1° | 126.5° |
| C14 | C15 | O17 | 126.5° | 126.5° |
| C14 | N20 | N19 | 125.8° | 120.0° |
| C15 | O17 | H17 | 125.0° | 106.7° |
| H171 | C17 | H172 | 111.5° | 109.5° |
| H171 | C17 | H173 | 98.9° | 109.5° |
| H172 | C17 | H173 | 111.5° | 109.4° |
| N20 | N19 | C25 | 131.7° | 120.0° |
| N19 | C25 | C24 | 123.8° | 120.2° |
| N19 | C25 | C30 | 115.1° | 120.3° |
| H211 | C21 | H212 | 106.9° | 109.5° |
| H211 | C21 | H213 | 102.7° | 109.4° |
| H212 | C21 | H213 | 107.0° | 109.5° |
| C23 | O22 | H22 | 119.4° | 119.9° |
| O22 | C23 | C24 | 119.4° | 120.0° |
| O22 | C23 | O26 | 118.8° | 120.0° |
| C24 | C23 | O26 | 121.8° | 120.0° |
| C23 | C24 | C25 | 127.2° | 120.2° |
| C23 | C24 | C27 | 116.4° | 120.2° |
| C25 | C24 | C27 | 116.4° | 119.5° |
| C24 | C25 | C30 | 121.1° | 119.5° |
| C24 | C27 | C28 | 120.4° | 120.0° |
| C24 | C27 | H27 | 120.4° | 120.0° |
| C25 | C30 | C29 | 121.9° | 120.1° |
| C25 | C30 | H30 | 119.3° | 120.0° |
| C28 | C27 | H27 | 119.2° | 120.0° |
| C27 | C28 | C29 | 119.8° | 120.5° |
| C27 | C28 | H28 | 119.9° | 119.8° |
| C29 | C28 | H28 | 120.4° | 119.8° |
| C28 | C29 | C30 | 120.4° | 120.4° |
| C28 | C29 | S31 | 120.6° | 119.7° |
| C30 | C29 | S31 | 119.0° | 119.8° |
| C29 | C30 | H30 | 118.8° | 119.9° |
| C29 | S31 | O32 | 110.2° | 105.8° |
| C29 | S31 | O33 | 110.7° | 105.8° |
| C29 | S31 | O34 | 118.4° | 107.4° |
| O32 | S31 | O33 | 112.6° | 125.4° |
| O32 | S31 | O34 | 100.5° | 105.8° |
| O33 | S31 | O34 | 104.0° | 105.7° |
| S31 | O34 | H34 | 118.4° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | S7 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.3° |
| C2 | C1 | C6 | C17 | 179.5° | 179.9° |
| C1 | C2 | S7 | O8 | 0.9° | 22.6° |
| C1 | C2 | S7 | O9 | 125.4° | 157.4° |
| C1 | C2 | S7 | O10 | 129.1° | 90.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | S7 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | C17 | 179.7° | 179.8° |
| C1 | C6 | C5 | N11 | 179.5° | 180.0° |
| C1 | C6 | C17 | H171 | 54.7° | 90.0° |
| C1 | C6 | C17 | H172 | 180.0° | 149.9° |
| C1 | C6 | C17 | H173 | 54.7° | 30.0° |
| H1 | C1 | C2 | C3 | 179.8° | 179.9° |
| H1 | C1 | C2 | S7 | 0.4° | 0.1° |
| H1 | C1 | C6 | C5 | 179.8° | 179.8° |
| H1 | C1 | C6 | C17 | 0.5° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C3 | C2 | S7 | O8 | 179.3° | 157.4° |
| C3 | C2 | S7 | O9 | 54.8° | 22.7° |
| C3 | C2 | S7 | O10 | 50.6° | 90.0° |
| S7 | C2 | C3 | C4 | 179.8° | 180.0° |
| S7 | C2 | C3 | H3 | 0.2° | 0.1° |
| C2 | S7 | O8 | O9 | 126.4° | 123.1° |
| C2 | S7 | O8 | O10 | 129.2° | 113.7° |
| C2 | S7 | O9 | O10 | 117.1° | 113.8° |
| C2 | S7 | O10 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C3 | C4 | C5 | N11 | 179.4° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.8° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| C4 | C5 | C6 | N11 | 179.4° | 179.6° |
| C4 | C5 | C6 | C17 | 179.6° | 179.7° |
| C4 | C5 | N11 | N12 | 50.7° | 140.3° |
| C4 | C5 | N11 | C15 | 136.7° | 40.1° |
| H4 | C4 | C5 | C6 | 179.9° | 179.7° |
| H4 | C4 | C5 | N11 | 0.7° | 0.1° |
| C6 | C5 | N11 | N12 | 128.7° | 40.2° |
| C6 | C5 | N11 | C15 | 43.9° | 139.4° |
| C5 | C6 | C17 | H171 | 125.5° | 90.3° |
| C5 | C6 | C17 | H172 | 0.3° | 29.8° |
| C5 | C6 | C17 | H173 | 125.0° | 149.8° |
| N11 | C5 | C6 | C17 | 0.2° | 0.2° |
| C5 | N11 | N12 | C15 | 174.2° | 179.7° |
| C5 | N11 | N12 | C13 | 173.4° | 179.9° |
| C5 | N11 | C15 | C14 | 172.0° | 179.9° |
| C5 | N11 | C15 | O17 | 6.7° | 0.4° |
| C6 | C17 | H171 | H172 | 125.3° | 120.1° |
| C6 | C17 | H171 | H173 | 117.4° | 120.0° |
| C6 | C17 | H172 | H173 | 125.2° | 120.0° |
| O8 | S7 | O9 | O10 | 117.9° | 123.2° |
| O8 | S7 | O10 | H10 | 51.8° | 67.4° |
| O9 | S7 | O10 | H10 | 62.4° | 67.4° |
| N11 | N12 | C13 | C14 | 0.2° | 0.0° |
| N11 | N12 | C13 | C21 | 179.3° | 180.0° |
| N12 | N11 | C15 | C14 | 1.2° | 0.4° |
| N12 | N11 | C15 | O17 | 180.0° | 180.0° |
| C15 | N11 | N12 | C13 | 0.9° | 0.3° |
| N11 | C15 | C14 | C13 | 1.1° | 0.4° |
| N11 | C15 | C14 | O17 | 178.7° | 179.6° |
| N11 | C15 | C14 | N20 | 177.6° | 179.8° |
| N11 | C15 | O17 | H17 | 180.0° | 90.5° |
| N12 | C13 | C14 | C21 | 179.4° | 180.0° |
| N12 | C13 | C14 | C15 | 0.6° | 0.2° |
| N12 | C13 | C14 | N20 | 178.1° | 180.0° |
| N12 | C13 | C21 | H211 | 54.8° | 90.0° |
| N12 | C13 | C21 | H212 | 180.0° | 150.0° |
| N12 | C13 | C21 | H213 | 54.7° | 30.0° |
| C13 | C14 | C15 | N20 | 178.7° | 179.8° |
| C13 | C14 | C15 | O17 | 179.8° | 180.0° |
| C13 | C14 | N20 | N19 | 179.9° | 180.0° |
| C14 | C13 | C21 | H211 | 124.6° | 90.0° |
| C14 | C13 | C21 | H212 | 0.6° | 30.0° |
| C14 | C13 | C21 | H213 | 125.9° | 150.0° |
| C21 | C13 | C14 | C15 | 180.0° | 179.8° |
| C21 | C13 | C14 | N20 | 1.3° | 0.0° |
| C13 | C21 | H211 | H212 | 135.1° | 120.0° |
| C13 | C21 | H211 | H213 | 112.4° | 120.0° |
| C13 | C21 | H212 | H213 | 125.3° | 120.0° |
| C14 | C15 | O17 | H17 | 1.5° | 90.0° |
| C15 | C14 | N20 | N19 | 1.7° | 0.2° |
| N20 | C14 | C15 | O17 | 1.2° | 0.2° |
| C14 | N20 | N19 | C25 | 169.3° | 179.9° |
| H171 | C17 | H172 | H173 | 109.5° | 120.0° |
| N20 | N19 | C25 | C24 | 179.5° | 179.7° |
| N20 | N19 | C25 | C30 | 2.5° | 0.2° |
| N19 | C25 | C24 | C23 | 1.7° | 0.3° |
| N19 | C25 | C24 | C30 | 177.9° | 179.6° |
| N19 | C25 | C24 | C27 | 177.7° | 179.8° |
| N19 | C25 | C30 | C29 | 177.7° | 179.9° |
| N19 | C25 | C30 | H30 | 2.3° | 0.1° |
| H211 | C21 | H212 | H213 | 109.5° | 120.0° |
| O22 | C23 | C24 | O26 | 179.4° | 179.9° |
| O22 | C23 | C24 | C25 | 4.4° | 179.4° |
| O22 | C23 | C24 | C27 | 175.0° | 0.1° |
| H22 | O22 | C23 | C24 | 180.0° | 180.0° |
| H22 | O22 | C23 | O26 | 0.6° | 0.0° |
| C23 | C24 | C25 | C27 | 179.5° | 179.5° |
| C23 | C24 | C25 | C30 | 179.6° | 179.9° |
| C23 | C24 | C27 | C28 | 179.4° | 180.0° |
| C23 | C24 | C27 | H27 | 0.7° | 0.2° |
| O26 | C23 | C24 | C25 | 175.0° | 0.5° |
| O26 | C23 | C24 | C27 | 5.6° | 180.0° |
| C25 | C24 | C27 | C28 | 0.2° | 0.5° |
| C25 | C24 | C27 | H27 | 179.8° | 179.7° |
| C24 | C25 | C30 | C29 | 0.4° | 0.4° |
| C24 | C25 | C30 | H30 | 179.6° | 179.7° |
| C27 | C24 | C25 | C30 | 0.2° | 0.6° |
| C24 | C27 | C28 | H27 | 180.0° | 179.8° |
| C24 | C27 | C28 | C29 | 0.3° | 0.2° |
| C24 | C27 | C28 | H28 | 179.7° | 179.7° |
| C25 | C30 | C29 | C28 | 0.3° | 0.0° |
| C25 | C30 | C29 | H30 | 180.0° | 179.9° |
| C25 | C30 | C29 | S31 | 179.2° | 180.0° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C27 | C28 | C29 | S31 | 179.5° | 180.0° |
| H27 | C27 | C28 | C29 | 179.7° | 180.0° |
| H27 | C27 | C28 | H28 | 0.3° | 0.0° |
| C28 | C29 | C30 | S31 | 179.4° | 180.0° |
| C28 | C29 | C30 | H30 | 179.7° | 179.9° |
| C28 | C29 | S31 | O32 | 24.4° | 157.4° |
| C28 | C29 | S31 | O33 | 149.7° | 22.6° |
| C28 | C29 | S31 | O34 | 90.3° | 90.0° |
| H28 | C28 | C29 | C30 | 179.9° | 180.0° |
| H28 | C28 | C29 | S31 | 0.5° | 0.0° |
| C30 | C29 | S31 | O32 | 155.0° | 22.6° |
| C30 | C29 | S31 | O33 | 29.7° | 157.4° |
| C30 | C29 | S31 | O34 | 90.3° | 90.0° |
| S31 | C29 | C30 | H30 | 0.9° | 0.0° |
| C29 | S31 | O32 | O33 | 124.2° | 123.1° |
| C29 | S31 | O32 | O34 | 125.7° | 113.8° |
| C29 | S31 | O33 | O34 | 128.2° | 113.7° |
| C29 | S31 | O34 | H34 | 180.0° | 180.0° |
| O32 | S31 | O33 | O34 | 107.9° | 123.1° |
| O32 | S31 | O34 | H34 | 60.1° | 67.4° |
| O33 | S31 | O34 | H34 | 56.6° | 67.4° |
