88S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.40Å | Aromatic |
| C7 | N11 | sing | 1.40Å | 1.42Å | |
| C9 | S10 | sing | 1.76Å | 1.74Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N3 | doub | 1.28Å | 1.32Å | Aromatic |
| C2 | S10 | sing | 1.71Å | 1.74Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.52Å | |
| C12 | N11 | sing | 1.35Å | 1.35Å | |
| C12 | O13 | doub | 1.21Å | 1.23Å | |
| C17 | N19 | sing | 1.35Å | 1.34Å | |
| C17 | N16 | sing | 1.35Å | 1.34Å | |
| C17 | O18 | doub | 1.22Å | 1.24Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | N16 | sing | 1.47Å | 1.47Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.0° | 120.5° |
| C5 | C6 | C7 | 120.5° | 120.7° |
| C6 | C5 | H5 | 120.0° | 119.7° |
| C5 | C6 | H6 | 119.7° | 119.7° |
| C5 | C4 | C9 | 118.6° | 118.6° |
| C5 | C4 | N3 | 126.7° | 129.6° |
| C4 | C5 | H5 | 120.0° | 119.8° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C6 | C7 | N11 | 120.7° | 120.0° |
| C7 | C6 | H6 | 119.8° | 119.7° |
| C7 | C8 | C9 | 118.9° | 119.9° |
| C8 | C7 | N11 | 119.4° | 120.0° |
| C7 | C8 | H8 | 120.5° | 120.1° |
| C8 | C9 | C4 | 122.0° | 120.3° |
| C8 | C9 | S10 | 128.0° | 131.7° |
| C9 | C8 | H8 | 120.6° | 120.0° |
| C9 | C4 | N3 | 114.7° | 111.8° |
| C4 | C9 | S10 | 110.0° | 108.0° |
| C4 | N3 | C2 | 110.5° | 117.9° |
| C7 | N11 | C12 | 127.9° | 120.1° |
| C7 | N11 | H11 | 116.1° | 120.0° |
| C9 | S10 | C2 | 89.3° | 90.8° |
| C1 | C2 | N3 | 122.9° | 124.3° |
| C1 | C2 | S10 | 121.5° | 124.2° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.4° |
| N3 | C2 | S10 | 115.6° | 111.5° |
| C14 | C12 | N11 | 114.3° | 120.0° |
| C14 | C12 | O13 | 122.0° | 120.0° |
| C12 | C14 | C15 | 113.0° | 109.5° |
| C12 | C14 | H141 | 108.6° | 109.5° |
| C12 | C14 | H142 | 108.6° | 109.5° |
| N11 | C12 | O13 | 123.7° | 120.0° |
| C12 | N11 | H11 | 116.1° | 120.0° |
| N19 | C17 | N16 | 116.4° | 120.1° |
| N19 | C17 | O18 | 121.9° | 120.0° |
| C17 | N19 | H191 | 120.0° | 120.0° |
| C17 | N19 | H192 | 120.0° | 120.0° |
| N16 | C17 | O18 | 121.7° | 120.0° |
| C17 | N16 | C15 | 123.5° | 120.1° |
| C17 | N16 | H16 | 118.2° | 120.0° |
| C14 | C15 | N16 | 111.9° | 109.5° |
| C15 | C14 | H141 | 108.6° | 109.5° |
| C15 | C14 | H142 | 108.6° | 109.5° |
| C14 | C15 | H151 | 108.9° | 109.5° |
| C14 | C15 | H152 | 108.9° | 109.5° |
| C15 | N16 | H16 | 118.2° | 120.0° |
| N16 | C15 | H151 | 108.8° | 109.4° |
| N16 | C15 | H152 | 108.9° | 109.4° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H191 | N19 | H192 | 120.0° | 120.0° |
| H151 | C15 | H152 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.3° | 0.0° |
| C6 | C5 | C4 | C9 | 0.3° | 0.0° |
| C6 | C5 | C4 | N3 | 178.4° | 180.0° |
| C5 | C6 | C7 | N11 | 177.6° | 180.0° |
| C4 | C5 | C6 | C7 | 1.6° | 0.0° |
| C5 | C4 | C9 | C8 | 1.4° | 0.0° |
| C5 | C4 | C9 | N3 | 178.8° | 180.0° |
| C5 | C4 | C9 | S10 | 179.4° | 180.0° |
| C5 | C4 | N3 | C2 | 179.5° | 180.0° |
| C4 | C5 | C6 | H6 | 178.4° | 180.0° |
| C6 | C7 | C8 | N11 | 178.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | N11 | C12 | 135.0° | 144.9° |
| C7 | C6 | C5 | H5 | 178.3° | 179.8° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C6 | C7 | N11 | H11 | 44.9° | 35.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 1.6° | 0.0° |
| C7 | C8 | C9 | S10 | 179.3° | 180.0° |
| C8 | C7 | N11 | C12 | 43.9° | 35.1° |
| C8 | C7 | C6 | H6 | 178.6° | 179.9° |
| C8 | C7 | N11 | H11 | 136.1° | 144.9° |
| C8 | C9 | C4 | S10 | 179.2° | 180.0° |
| C8 | C9 | C4 | N3 | 179.8° | 180.0° |
| C9 | C8 | C7 | N11 | 179.2° | 180.0° |
| C8 | C9 | S10 | C2 | 179.4° | 180.0° |
| C9 | C4 | N3 | C2 | 0.7° | 0.0° |
| C4 | C9 | S10 | C2 | 0.2° | 0.1° |
| C9 | C4 | C5 | H5 | 179.7° | 179.8° |
| C4 | C9 | C8 | H8 | 178.4° | 180.0° |
| N3 | C4 | C9 | S10 | 0.6° | 0.0° |
| C4 | N3 | C2 | C1 | 180.0° | 180.0° |
| C4 | N3 | C2 | S10 | 0.6° | 0.0° |
| N3 | C4 | C5 | H5 | 1.6° | 0.2° |
| C7 | N11 | C12 | C14 | 172.4° | 175.4° |
| C7 | N11 | C12 | H11 | 180.0° | 180.0° |
| C7 | N11 | C12 | O13 | 7.7° | 4.6° |
| N11 | C7 | C6 | H6 | 2.4° | 0.0° |
| N11 | C7 | C8 | H8 | 0.8° | 0.0° |
| C9 | S10 | C2 | C1 | 179.6° | 179.9° |
| C9 | S10 | C2 | N3 | 0.2° | 0.1° |
| S10 | C9 | C8 | H8 | 0.7° | 0.1° |
| C1 | C2 | N3 | S10 | 179.4° | 180.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 119.9° |
| C2 | C1 | H12C | H13C | 120.0° | 119.9° |
| N3 | C2 | C1 | H11C | 0.0° | 90.0° |
| N3 | C2 | C1 | H12C | 120.0° | 149.9° |
| N3 | C2 | C1 | H13C | 120.0° | 30.0° |
| S10 | C2 | C1 | H11C | 179.3° | 90.0° |
| S10 | C2 | C1 | H12C | 60.6° | 30.1° |
| S10 | C2 | C1 | H13C | 59.4° | 150.0° |
| C14 | C12 | N11 | O13 | 179.9° | 180.0° |
| C12 | C14 | C15 | H141 | 120.5° | 120.0° |
| C12 | C14 | C15 | H142 | 120.5° | 120.0° |
| C12 | C14 | C15 | N16 | 67.6° | 180.0° |
| C14 | C12 | N11 | H11 | 7.6° | 4.6° |
| C12 | C14 | H141 | H142 | 118.4° | 120.0° |
| C12 | C14 | C15 | H151 | 172.1° | 60.0° |
| C12 | C14 | C15 | H152 | 52.8° | 60.0° |
| N11 | C12 | C14 | C15 | 151.8° | 180.0° |
| N11 | C12 | C14 | H141 | 87.6° | 60.0° |
| N11 | C12 | C14 | H142 | 31.3° | 60.0° |
| O13 | C12 | C14 | C15 | 28.1° | 0.1° |
| O13 | C12 | N11 | H11 | 172.3° | 175.4° |
| O13 | C12 | C14 | H141 | 92.5° | 120.0° |
| O13 | C12 | C14 | H142 | 148.6° | 120.0° |
| N19 | C17 | N16 | O18 | 179.8° | 180.0° |
| N19 | C17 | N16 | C15 | 173.0° | 180.0° |
| C17 | N19 | H191 | H192 | 180.0° | 180.0° |
| N19 | C17 | N16 | H16 | 7.0° | 0.0° |
| C17 | N16 | C15 | C14 | 82.3° | 180.0° |
| C17 | N16 | C15 | H16 | 180.0° | 180.0° |
| N16 | C17 | N19 | H191 | 179.8° | 0.0° |
| N16 | C17 | N19 | H192 | 0.2° | 180.0° |
| C17 | N16 | C15 | H151 | 38.1° | 60.0° |
| C17 | N16 | C15 | H152 | 157.4° | 60.0° |
| O18 | C17 | N16 | C15 | 6.8° | 0.0° |
| O18 | C17 | N19 | H191 | 0.0° | 180.0° |
| O18 | C17 | N19 | H192 | 180.0° | 0.0° |
| O18 | C17 | N16 | H16 | 173.2° | 180.0° |
| C14 | C15 | N16 | H151 | 120.4° | 120.0° |
| C14 | C15 | N16 | H152 | 120.4° | 120.0° |
| C15 | C14 | H141 | H142 | 118.4° | 120.0° |
| C14 | C15 | N16 | H16 | 97.7° | 0.0° |
| C14 | C15 | H151 | H152 | 118.9° | 120.0° |
| N16 | C15 | C14 | H141 | 52.9° | 60.0° |
| N16 | C15 | C14 | H142 | 171.9° | 60.0° |
| N16 | C15 | H151 | H152 | 118.9° | 119.9° |
| H5 | C5 | C6 | H6 | 1.7° | 0.2° |
| H11C | C1 | H12C | H13C | 119.9° | 120.0° |
| H141 | C14 | C15 | H151 | 67.4° | 180.0° |
| H141 | C14 | C15 | H152 | 173.3° | 60.0° |
| H142 | C14 | C15 | H151 | 51.5° | 60.0° |
| H142 | C14 | C15 | H152 | 67.7° | 180.0° |
| H16 | N16 | C15 | H151 | 141.9° | 120.0° |
| H16 | N16 | C15 | H152 | 22.6° | 120.0° |
