RQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S05 | C06 | sing | 1.71Å | 1.69Å | Aromatic |
| S05 | C04 | sing | 1.71Å | 1.70Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.51Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C06 | N22 | doub | 1.29Å | 1.33Å | Aromatic |
| C04 | C03 | doub | 1.35Å | 1.40Å | Aromatic |
| C08 | N09 | sing | 1.47Å | 1.45Å | |
| N22 | C03 | sing | 1.34Å | 1.36Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.52Å | |
| O21 | C10 | doub | 1.22Å | 1.19Å | |
| N09 | C10 | sing | 1.35Å | 1.45Å | |
| C10 | C11 | sing | 1.47Å | 1.52Å | |
| C02 | O23 | doub | 1.22Å | 1.26Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C11 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| F13 | C12 | sing | 1.35Å | 1.36Å | |
| C12 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N18 | sing | 1.36Å | 1.34Å | Aromatic |
| C19 | C15 | doub | 1.41Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| N18 | C17 | doub | 1.30Å | 1.32Å | Aromatic |
| C15 | N16 | sing | 1.38Å | 1.34Å | Aromatic |
| C17 | N16 | sing | 1.36Å | 1.32Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O01 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | S05 | C04 | 96.4° | 91.1° |
| S05 | C06 | C07 | 125.5° | 124.7° |
| S05 | C06 | N22 | 108.0° | 110.6° |
| S05 | C04 | C03 | 105.0° | 108.9° |
| S05 | C04 | H041 | 127.5° | 125.6° |
| C06 | C07 | C08 | 107.1° | 109.5° |
| C07 | C06 | N22 | 126.4° | 124.6° |
| C06 | C07 | H072 | 110.1° | 109.4° |
| C06 | C07 | H071 | 110.1° | 109.5° |
| C07 | C08 | N09 | 110.9° | 109.5° |
| C08 | C07 | H072 | 110.1° | 109.5° |
| C08 | C07 | H071 | 110.1° | 109.4° |
| C07 | C08 | H082 | 109.1° | 109.5° |
| C07 | C08 | H081 | 109.1° | 109.5° |
| C06 | N22 | C03 | 115.4° | 115.7° |
| C04 | C03 | N22 | 115.2° | 113.7° |
| C04 | C03 | C02 | 122.5° | 123.2° |
| C03 | C04 | H041 | 127.5° | 125.5° |
| C08 | N09 | C10 | 118.3° | 120.0° |
| N09 | C08 | H082 | 109.1° | 109.5° |
| N09 | C08 | H081 | 109.1° | 109.5° |
| C08 | N09 | H091 | 120.8° | 120.0° |
| N22 | C03 | C02 | 122.3° | 123.1° |
| C03 | C02 | O23 | 120.1° | 120.0° |
| C03 | C02 | O01 | 119.3° | 120.0° |
| O21 | C10 | N09 | 119.7° | 120.0° |
| O21 | C10 | C11 | 119.4° | 120.0° |
| N09 | C10 | C11 | 120.9° | 120.0° |
| C10 | N09 | H091 | 120.9° | 120.0° |
| C10 | C11 | C20 | 117.3° | 120.0° |
| C10 | C11 | C12 | 122.1° | 119.9° |
| O23 | C02 | O01 | 120.6° | 120.0° |
| C02 | O01 | H2 | 109.5° | 117.0° |
| C20 | C11 | C12 | 120.5° | 120.1° |
| C11 | C20 | C19 | 119.8° | 119.7° |
| C11 | C20 | H201 | 120.1° | 120.1° |
| C11 | C12 | F13 | 120.2° | 119.9° |
| C11 | C12 | C14 | 119.8° | 120.3° |
| C20 | C19 | N18 | 133.4° | 133.4° |
| C20 | C19 | C15 | 120.0° | 119.7° |
| C19 | C20 | H201 | 120.1° | 120.1° |
| F13 | C12 | C14 | 120.0° | 119.8° |
| C12 | C14 | C15 | 119.6° | 120.0° |
| C12 | C14 | H141 | 120.2° | 120.0° |
| N18 | C19 | C15 | 106.6° | 106.9° |
| C19 | N18 | C17 | 108.1° | 109.6° |
| C19 | C15 | C14 | 120.2° | 120.2° |
| C19 | C15 | N16 | 107.5° | 106.0° |
| C14 | C15 | N16 | 132.3° | 133.8° |
| C15 | C14 | H141 | 120.2° | 120.0° |
| N18 | C17 | N16 | 110.2° | 110.2° |
| N18 | C17 | H171 | 124.9° | 124.9° |
| C15 | N16 | C17 | 107.6° | 107.4° |
| C15 | N16 | H161 | 126.2° | 126.3° |
| N16 | C17 | H171 | 124.9° | 124.9° |
| C17 | N16 | H161 | 126.2° | 126.3° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S05 | C06 | C07 | N22 | 178.0° | 179.8° |
| S05 | C06 | C07 | C08 | 83.6° | 90.2° |
| C06 | S05 | C04 | C03 | 0.5° | 0.1° |
| S05 | C06 | N22 | C03 | 0.8° | 0.2° |
| C06 | S05 | C04 | H041 | 179.5° | 179.8° |
| S05 | C06 | C07 | H072 | 156.8° | 29.8° |
| S05 | C06 | C07 | H071 | 36.0° | 149.9° |
| C04 | S05 | C06 | C07 | 179.1° | 179.8° |
| C04 | S05 | C06 | N22 | 0.7° | 0.0° |
| S05 | C04 | C03 | H041 | 180.0° | 180.0° |
| S05 | C04 | C03 | N22 | 0.1° | 0.3° |
| S05 | C04 | C03 | C02 | 179.9° | 179.9° |
| C06 | C07 | C08 | H072 | 119.6° | 119.9° |
| C06 | C07 | C08 | H071 | 119.7° | 120.0° |
| C06 | C07 | C08 | N09 | 65.8° | 180.0° |
| C07 | C06 | N22 | C03 | 179.1° | 180.0° |
| C06 | C07 | H072 | H071 | 121.1° | 120.0° |
| C06 | C07 | C08 | H082 | 174.0° | 60.0° |
| C06 | C07 | C08 | H081 | 54.4° | 60.0° |
| C08 | C07 | C06 | N22 | 94.4° | 90.0° |
| C07 | C08 | N09 | H082 | 120.2° | 120.1° |
| C07 | C08 | N09 | H081 | 120.2° | 120.0° |
| C07 | C08 | N09 | C10 | 173.9° | 180.0° |
| C08 | C07 | H072 | H071 | 121.1° | 120.0° |
| C07 | C08 | H082 | H081 | 119.3° | 120.0° |
| C07 | C08 | N09 | H091 | 6.1° | 0.0° |
| C06 | N22 | C03 | C04 | 0.5° | 0.3° |
| C06 | N22 | C03 | C02 | 179.4° | 180.0° |
| N22 | C06 | C07 | H072 | 25.2° | 150.0° |
| N22 | C06 | C07 | H071 | 146.0° | 30.0° |
| C04 | C03 | N22 | C02 | 179.8° | 179.7° |
| C04 | C03 | C02 | O23 | 17.3° | 0.1° |
| C04 | C03 | C02 | O01 | 162.7° | 180.0° |
| C08 | N09 | C10 | O21 | 0.3° | 0.0° |
| C08 | N09 | C10 | H091 | 180.0° | 180.0° |
| C08 | N09 | C10 | C11 | 178.2° | 180.0° |
| N09 | C08 | C07 | H072 | 53.9° | 60.0° |
| N09 | C08 | C07 | H071 | 174.6° | 60.0° |
| N09 | C08 | H082 | H081 | 119.4° | 120.0° |
| N22 | C03 | C02 | O23 | 162.8° | 179.7° |
| N22 | C03 | C02 | O01 | 17.2° | 0.3° |
| N22 | C03 | C04 | H041 | 179.9° | 179.7° |
| C03 | C02 | O23 | O01 | 180.0° | 180.0° |
| C02 | C03 | C04 | H041 | 0.1° | 0.1° |
| C03 | C02 | O01 | H2 | 180.0° | 180.0° |
| O21 | C10 | N09 | C11 | 177.9° | 180.0° |
| O21 | C10 | C11 | C20 | 6.8° | 180.0° |
| O21 | C10 | C11 | C12 | 175.3° | 0.4° |
| O21 | C10 | N09 | H091 | 179.7° | 180.0° |
| N09 | C10 | C11 | C20 | 171.1° | 0.0° |
| N09 | C10 | C11 | C12 | 6.8° | 179.6° |
| C10 | N09 | C08 | H082 | 65.8° | 60.0° |
| C10 | N09 | C08 | H081 | 53.8° | 59.9° |
| C10 | C11 | C20 | C12 | 177.9° | 179.6° |
| C10 | C11 | C20 | C19 | 179.2° | 180.0° |
| C10 | C11 | C12 | F13 | 1.8° | 0.4° |
| C10 | C11 | C12 | C14 | 179.0° | 179.5° |
| C10 | C11 | C20 | H201 | 0.9° | 0.4° |
| C11 | C10 | N09 | H091 | 1.8° | 0.0° |
| O23 | C02 | O01 | H2 | 0.0° | 0.0° |
| C11 | C20 | C19 | H201 | 180.0° | 179.6° |
| C20 | C11 | C12 | F13 | 179.7° | 180.0° |
| C20 | C11 | C12 | C14 | 1.1° | 0.1° |
| C11 | C20 | C19 | N18 | 179.6° | 179.5° |
| C11 | C20 | C19 | C15 | 0.8° | 0.9° |
| C12 | C11 | C20 | C19 | 1.2° | 0.4° |
| C11 | C12 | F13 | C14 | 179.2° | 180.0° |
| C11 | C12 | C14 | C15 | 0.6° | 0.1° |
| C11 | C12 | C14 | H141 | 179.4° | 180.0° |
| C12 | C11 | C20 | H201 | 178.8° | 180.0° |
| C20 | C19 | N18 | C15 | 179.6° | 178.8° |
| C20 | C19 | C15 | C14 | 0.3° | 0.9° |
| C20 | C19 | N18 | C17 | 179.8° | 179.0° |
| C20 | C19 | C15 | N16 | 179.8° | 179.4° |
| F13 | C12 | C14 | C15 | 179.8° | 180.0° |
| F13 | C12 | C14 | H141 | 0.2° | 0.0° |
| C12 | C14 | C15 | C19 | 0.2° | 0.4° |
| C12 | C14 | C15 | H141 | 180.0° | 180.0° |
| C12 | C14 | C15 | N16 | 179.9° | 180.0° |
| N18 | C19 | C15 | C14 | 180.0° | 179.9° |
| N18 | C19 | C15 | N16 | 0.1° | 0.4° |
| C19 | N18 | C17 | N16 | 0.2° | 0.0° |
| C19 | N18 | C17 | H171 | 179.9° | 179.8° |
| N18 | C19 | C20 | H201 | 0.4° | 0.8° |
| C19 | C15 | C14 | N16 | 180.0° | 179.6° |
| C15 | C19 | N18 | C17 | 0.1° | 0.3° |
| C19 | C15 | N16 | C17 | 0.0° | 0.4° |
| C19 | C15 | C14 | H141 | 179.8° | 179.5° |
| C15 | C19 | C20 | H201 | 179.2° | 179.5° |
| C19 | C15 | N16 | H161 | 180.0° | 179.6° |
| C14 | C15 | N16 | C17 | 179.9° | 180.0° |
| C14 | C15 | N16 | H161 | 0.1° | 0.1° |
| N18 | C17 | N16 | C15 | 0.1° | 0.2° |
| N18 | C17 | N16 | H171 | 180.0° | 179.8° |
| N18 | C17 | N16 | H161 | 179.9° | 179.7° |
| C15 | N16 | C17 | H161 | 180.0° | 180.0° |
| C15 | N16 | C17 | H171 | 179.9° | 180.0° |
| N16 | C15 | C14 | H141 | 0.2° | 0.0° |
| H171 | C17 | N16 | H161 | 0.1° | 0.1° |
| H072 | C07 | C08 | H082 | 66.4° | 179.9° |
| H072 | C07 | C08 | H081 | 174.1° | 60.0° |
| H071 | C07 | C08 | H082 | 54.4° | 60.0° |
| H071 | C07 | C08 | H081 | 65.2° | 180.0° |
| H082 | C08 | N09 | H091 | 114.2° | 120.1° |
| H081 | C08 | N09 | H091 | 126.3° | 120.0° |
