FTP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1A | C2A | doub | 1.32Å | 1.38Å | Aromatic |
| N1A | C6A | sing | 1.33Å | 1.37Å | Aromatic |
| C2A | CM2 | sing | 1.51Å | 1.46Å | |
| C2A | N3A | sing | 1.32Å | 1.33Å | Aromatic |
| CM2 | F1 | sing | 1.40Å | 1.32Å | |
| CM2 | F2 | sing | 1.40Å | 1.32Å | |
| CM2 | F3 | sing | 1.40Å | 1.32Å | |
| N3A | C4A | doub | 1.33Å | 1.38Å | Aromatic |
| C4A | N4A | sing | 1.39Å | 1.33Å | |
| C4A | C5A | sing | 1.40Å | 1.46Å | Aromatic |
| N4A | H4A1 | sing | 0.97Å | 1.02Å | |
| N4A | H4A2 | sing | 0.97Å | 1.02Å | |
| C5A | C6A | doub | 1.38Å | 1.37Å | Aromatic |
| C5A | C7A | sing | 1.51Å | 1.53Å | |
| C6A | H6A1 | sing | 1.08Å | 1.10Å | |
| C7A | N3 | sing | 1.47Å | 1.59Å | |
| C7A | H7A1 | sing | 1.09Å | 1.12Å | |
| C7A | H7A2 | sing | 1.09Å | 1.12Å | |
| N3 | C2 | doub | 1.31Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | S1 | sing | 1.74Å | 1.68Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| S1 | C5 | sing | 1.79Å | 1.74Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C4 | CM4 | sing | 1.51Å | 1.51Å | |
| CM4 | HM41 | sing | 1.09Å | 1.11Å | |
| CM4 | HM42 | sing | 1.09Å | 1.11Å | |
| CM4 | HM43 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | O7 | sing | 1.43Å | 1.46Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| O7 | P1 | sing | 1.61Å | 1.61Å | |
| P1 | O1 | sing | 1.57Å | 1.49Å | |
| P1 | O2 | doub | 1.57Å | 1.48Å | |
| P1 | O3 | sing | 1.57Å | 1.60Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | N1A | C6A | 118.9° | 121.0° |
| N1A | C2A | CM2 | 116.9° | 119.1° |
| N1A | C2A | N3A | 122.9° | 121.8° |
| N1A | C6A | C5A | 122.3° | 119.2° |
| N1A | C6A | H6A1 | 118.7° | 120.4° |
| CM2 | C2A | N3A | 120.2° | 119.1° |
| C2A | CM2 | F1 | 111.6° | 109.5° |
| C2A | CM2 | F2 | 112.6° | 109.4° |
| C2A | CM2 | F3 | 107.1° | 109.5° |
| C2A | N3A | C4A | 119.5° | 120.7° |
| F1 | CM2 | F2 | 108.6° | 109.5° |
| F1 | CM2 | F3 | 107.3° | 109.5° |
| F2 | CM2 | F3 | 109.4° | 109.5° |
| N3A | C4A | N4A | 117.0° | 120.6° |
| N3A | C4A | C5A | 120.2° | 118.9° |
| N4A | C4A | C5A | 122.9° | 120.5° |
| C4A | N4A | H4A1 | 117.0° | 120.0° |
| C4A | N4A | H4A2 | 109.5° | 120.1° |
| C4A | C5A | C6A | 116.2° | 118.3° |
| C4A | C5A | C7A | 124.2° | 120.8° |
| H4A1 | N4A | H4A2 | 109.4° | 120.0° |
| C6A | C5A | C7A | 119.6° | 120.8° |
| C5A | C6A | H6A1 | 119.1° | 120.4° |
| C5A | C7A | N3 | 108.6° | 109.5° |
| C5A | C7A | H7A1 | 112.5° | 109.5° |
| C5A | C7A | H7A2 | 112.5° | 109.5° |
| N3 | C7A | H7A1 | 112.6° | 109.5° |
| N3 | C7A | H7A2 | 112.6° | 109.4° |
| C7A | N3 | C2 | 122.5° | 119.2° |
| C7A | N3 | C4 | 125.0° | 119.3° |
| H7A1 | C7A | H7A2 | 97.8° | 109.5° |
| C2 | N3 | C4 | 112.2° | 121.5° |
| N3 | C2 | S1 | 114.8° | 102.2° |
| N3 | C2 | H21 | 112.9° | 129.0° |
| N3 | C4 | C5 | 112.1° | 118.4° |
| N3 | C4 | CM4 | 122.9° | 120.8° |
| S1 | C2 | H21 | 132.3° | 128.9° |
| C2 | S1 | C5 | 89.8° | 97.4° |
| S1 | C5 | C4 | 111.2° | 100.6° |
| S1 | C5 | C6 | 122.4° | 129.7° |
| C4 | C5 | C6 | 126.4° | 129.7° |
| C5 | C4 | CM4 | 125.0° | 120.8° |
| C5 | C6 | C7 | 120.4° | 109.5° |
| C5 | C6 | H61 | 108.2° | 109.5° |
| C5 | C6 | H62 | 108.2° | 109.5° |
| C4 | CM4 | HM41 | 122.9° | 109.5° |
| C4 | CM4 | HM42 | 107.5° | 109.5° |
| C4 | CM4 | HM43 | 107.4° | 109.5° |
| HM41 | CM4 | HM42 | 107.4° | 109.5° |
| HM41 | CM4 | HM43 | 107.4° | 109.4° |
| HM42 | CM4 | HM43 | 102.3° | 109.4° |
| C7 | C6 | H61 | 108.3° | 109.5° |
| C7 | C6 | H62 | 108.3° | 109.5° |
| C6 | C7 | O7 | 106.8° | 109.5° |
| C6 | C7 | H71 | 113.2° | 109.5° |
| C6 | C7 | H72 | 113.2° | 109.5° |
| H61 | C6 | H62 | 101.7° | 109.4° |
| O7 | C7 | H71 | 113.2° | 109.5° |
| O7 | C7 | H72 | 113.2° | 109.5° |
| C7 | O7 | P1 | 121.5° | 106.8° |
| H71 | C7 | H72 | 97.3° | 109.4° |
| O7 | P1 | O1 | 102.6° | 109.5° |
| O7 | P1 | O2 | 108.0° | 109.4° |
| O7 | P1 | O3 | 106.3° | 109.5° |
| O1 | P1 | O2 | 117.7° | 109.5° |
| O1 | P1 | O3 | 113.7° | 109.5° |
| O2 | P1 | O3 | 107.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1A | C2A | CM2 | N3A | 178.5° | 180.0° |
| N1A | C2A | CM2 | F1 | 165.7° | 15.0° |
| N1A | C2A | CM2 | F2 | 43.2° | 135.0° |
| N1A | C2A | CM2 | F3 | 77.0° | 105.0° |
| N1A | C2A | N3A | C4A | 0.6° | 0.3° |
| C2A | N1A | C6A | C5A | 0.0° | 0.0° |
| C2A | N1A | C6A | H6A1 | 179.9° | 180.0° |
| C6A | N1A | C2A | CM2 | 177.7° | 180.0° |
| C6A | N1A | C2A | N3A | 0.8° | 0.0° |
| N1A | C6A | C5A | C4A | 0.9° | 0.3° |
| N1A | C6A | C5A | H6A1 | 179.9° | 180.0° |
| N1A | C6A | C5A | C7A | 178.4° | 180.0° |
| C2A | CM2 | F1 | F2 | 124.7° | 119.9° |
| C2A | CM2 | F1 | F3 | 117.1° | 120.0° |
| C2A | CM2 | F2 | F3 | 118.9° | 120.0° |
| CM2 | C2A | N3A | C4A | 177.9° | 179.7° |
| N3A | C2A | CM2 | F1 | 15.7° | 165.0° |
| N3A | C2A | CM2 | F2 | 138.2° | 45.0° |
| N3A | C2A | CM2 | F3 | 101.5° | 75.0° |
| C2A | N3A | C4A | N4A | 179.7° | 180.0° |
| C2A | N3A | C4A | C5A | 0.4° | 0.6° |
| F1 | CM2 | F2 | F3 | 116.9° | 120.1° |
| N3A | C4A | N4A | C5A | 179.2° | 179.4° |
| N3A | C4A | N4A | H4A1 | 180.0° | 0.0° |
| N3A | C4A | N4A | H4A2 | 54.8° | 180.0° |
| N3A | C4A | C5A | C6A | 1.1° | 0.6° |
| N3A | C4A | C5A | C7A | 178.2° | 179.7° |
| C4A | N4A | H4A1 | H4A2 | 125.2° | 179.9° |
| N4A | C4A | C5A | C6A | 179.7° | 180.0° |
| N4A | C4A | C5A | C7A | 1.0° | 0.3° |
| C5A | C4A | N4A | H4A1 | 0.8° | 179.4° |
| C5A | C4A | N4A | H4A2 | 126.0° | 0.7° |
| C4A | C5A | C6A | C7A | 179.4° | 179.7° |
| C4A | C5A | C6A | H6A1 | 179.0° | 179.7° |
| C4A | C5A | C7A | N3 | 111.3° | 84.8° |
| C4A | C5A | C7A | H7A1 | 14.0° | 35.3° |
| C4A | C5A | C7A | H7A2 | 123.4° | 155.3° |
| C6A | C5A | C7A | N3 | 68.0° | 95.0° |
| C6A | C5A | C7A | H7A1 | 166.7° | 145.0° |
| C6A | C5A | C7A | H7A2 | 57.3° | 25.0° |
| C7A | C5A | C6A | H6A1 | 1.6° | 0.0° |
| C5A | C7A | N3 | H7A1 | 125.3° | 120.0° |
| C5A | C7A | N3 | H7A2 | 125.3° | 120.0° |
| C5A | C7A | H7A1 | H7A2 | 118.4° | 120.0° |
| C5A | C7A | N3 | C2 | 95.5° | 94.7° |
| C5A | C7A | N3 | C4 | 78.9° | 84.8° |
| N3 | C7A | H7A1 | H7A2 | 118.5° | 119.9° |
| C7A | N3 | C2 | C4 | 175.0° | 179.5° |
| C7A | N3 | C2 | S1 | 174.8° | 180.0° |
| C7A | N3 | C2 | H21 | 5.2° | 0.2° |
| C7A | N3 | C4 | C5 | 174.6° | 180.0° |
| C7A | N3 | C4 | CM4 | 5.3° | 0.2° |
| H7A1 | C7A | N3 | C2 | 139.2° | 25.3° |
| H7A1 | C7A | N3 | C4 | 46.4° | 155.1° |
| H7A2 | C7A | N3 | C2 | 29.7° | 145.3° |
| H7A2 | C7A | N3 | C4 | 155.9° | 35.1° |
| N3 | C2 | S1 | H21 | 180.0° | 179.8° |
| N3 | C2 | S1 | C5 | 0.1° | 0.3° |
| C2 | N3 | C4 | C5 | 0.2° | 0.5° |
| C2 | N3 | C4 | CM4 | 179.8° | 179.7° |
| C4 | N3 | C2 | S1 | 0.2° | 0.5° |
| C4 | N3 | C2 | H21 | 179.8° | 179.8° |
| N3 | C4 | C5 | S1 | 0.2° | 0.2° |
| N3 | C4 | C5 | CM4 | 180.0° | 179.8° |
| N3 | C4 | C5 | C6 | 179.9° | 179.7° |
| N3 | C4 | CM4 | HM41 | 180.0° | 84.4° |
| N3 | C4 | CM4 | HM42 | 54.7° | 35.7° |
| N3 | C4 | CM4 | HM43 | 54.7° | 155.6° |
| C2 | S1 | C5 | C4 | 0.1° | 0.0° |
| C2 | S1 | C5 | C6 | 180.0° | 180.0° |
| H21 | C2 | S1 | C5 | 179.9° | 180.0° |
| S1 | C5 | C4 | C6 | 179.9° | 179.9° |
| S1 | C5 | C4 | CM4 | 179.8° | 180.0° |
| S1 | C5 | C6 | C7 | 68.6° | 90.0° |
| S1 | C5 | C6 | H61 | 166.1° | 30.0° |
| S1 | C5 | C6 | H62 | 56.6° | 150.0° |
| C5 | C4 | CM4 | HM41 | 0.0° | 95.8° |
| C5 | C4 | CM4 | HM42 | 125.3° | 144.1° |
| C5 | C4 | CM4 | HM43 | 125.3° | 24.2° |
| C4 | C5 | C6 | C7 | 111.5° | 90.0° |
| C4 | C5 | C6 | H61 | 13.8° | 150.0° |
| C4 | C5 | C6 | H62 | 123.3° | 30.1° |
| C6 | C5 | C4 | CM4 | 0.1° | 0.1° |
| C5 | C6 | C7 | H61 | 125.2° | 120.0° |
| C5 | C6 | C7 | H62 | 125.2° | 120.0° |
| C5 | C6 | H61 | H62 | 113.9° | 120.0° |
| C5 | C6 | C7 | O7 | 179.7° | 180.0° |
| C5 | C6 | C7 | H71 | 55.0° | 59.9° |
| C5 | C6 | C7 | H72 | 54.5° | 60.0° |
| C4 | CM4 | HM41 | HM42 | 125.3° | 120.1° |
| C4 | CM4 | HM41 | HM43 | 125.3° | 120.0° |
| C4 | CM4 | HM42 | HM43 | 112.9° | 120.0° |
| HM41 | CM4 | HM42 | HM43 | 112.9° | 119.9° |
| C7 | C6 | H61 | H62 | 114.0° | 120.0° |
| C6 | C7 | O7 | H71 | 125.3° | 120.0° |
| C6 | C7 | O7 | H72 | 125.2° | 120.1° |
| C6 | C7 | H71 | H72 | 119.1° | 120.0° |
| C6 | C7 | O7 | P1 | 150.6° | 180.0° |
| H61 | C6 | C7 | O7 | 54.5° | 60.0° |
| H61 | C6 | C7 | H71 | 179.8° | 179.9° |
| H61 | C6 | C7 | H72 | 70.8° | 60.0° |
| H62 | C6 | C7 | O7 | 55.0° | 59.9° |
| H62 | C6 | C7 | H71 | 70.3° | 60.1° |
| H62 | C6 | C7 | H72 | 179.7° | 180.0° |
| O7 | C7 | H71 | H72 | 119.2° | 119.9° |
| C7 | O7 | P1 | O1 | 59.7° | 65.0° |
| C7 | O7 | P1 | O2 | 175.3° | 175.0° |
| C7 | O7 | P1 | O3 | 60.0° | 55.0° |
| H71 | C7 | O7 | P1 | 25.3° | 60.0° |
| H72 | C7 | O7 | P1 | 84.2° | 59.9° |
| O7 | P1 | O1 | O2 | 118.3° | 120.0° |
| O7 | P1 | O1 | O3 | 114.4° | 120.0° |
| O7 | P1 | O2 | O3 | 114.5° | 120.0° |
| O1 | P1 | O2 | O3 | 130.1° | 120.0° |
