BFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CM2 | C2A | sing | 1.51Å | 1.46Å | |
| CM2 | HM21 | sing | 1.09Å | 1.10Å | |
| CM2 | HM22 | sing | 1.09Å | 1.10Å | |
| CM2 | HM23 | sing | 1.09Å | 1.10Å | |
| N3 | C2 | sing | 1.35Å | 1.35Å | |
| N3 | C4 | sing | 1.46Å | 1.47Å | |
| N3 | C7A | sing | 1.46Å | 1.55Å | |
| C2 | O5 | doub | 1.21Å | 1.68Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| S1 | C5 | sing | 1.81Å | 1.56Å | |
| S1 | CB1 | sing | 1.76Å | 1.39Å | |
| C5 | C4 | sing | 1.53Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | CM4 | sing | 1.53Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| CM4 | HM41 | sing | 1.09Å | 1.10Å | |
| CM4 | HM42 | sing | 1.09Å | 1.10Å | |
| CM4 | HM43 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.47Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | O7 | sing | 1.43Å | 1.44Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| O7 | P1 | sing | 1.61Å | 1.57Å | |
| N1A | C2A | doub | 1.32Å | 1.37Å | Aromatic |
| N1A | C6A | sing | 1.33Å | 1.35Å | Aromatic |
| C2A | N3A | sing | 1.32Å | 1.30Å | Aromatic |
| N3A | C4A | doub | 1.33Å | 1.39Å | Aromatic |
| C4A | N4A | sing | 1.39Å | 1.33Å | |
| C4A | C5A | sing | 1.40Å | 1.46Å | Aromatic |
| N4A | H4A1 | sing | 0.97Å | 1.00Å | |
| N4A | H4A2 | sing | 0.97Å | 1.00Å | |
| C5A | C6A | doub | 1.38Å | 1.38Å | Aromatic |
| C5A | C7A | sing | 1.51Å | 1.51Å | |
| C6A | H6A | sing | 1.08Å | 1.08Å | |
| C7A | H7A1 | sing | 1.09Å | 1.10Å | |
| C7A | H7A2 | sing | 1.09Å | 1.10Å | |
| P1 | O1 | doub | 1.48Å | 1.48Å | |
| P1 | O2 | sing | 1.61Å | 1.49Å | |
| P1 | O3 | sing | 1.61Å | 1.49Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| CB1 | OB1 | doub | 1.22Å | 1.23Å | |
| CB1 | CB2 | sing | 1.48Å | 1.52Å | |
| CB2 | CB3 | sing | 1.40Å | 1.44Å | Aromatic |
| CB2 | CB7 | doub | 1.40Å | 1.44Å | Aromatic |
| CB3 | CB4 | doub | 1.38Å | 1.41Å | Aromatic |
| CB3 | HB3 | sing | 1.08Å | 1.08Å | |
| CB4 | CB5 | sing | 1.38Å | 1.42Å | Aromatic |
| CB4 | HB4 | sing | 1.08Å | 1.08Å | |
| CB5 | CB6 | doub | 1.38Å | 1.41Å | Aromatic |
| CB5 | HB5 | sing | 1.08Å | 1.08Å | |
| CB6 | CB7 | sing | 1.38Å | 1.40Å | Aromatic |
| CB6 | HB6 | sing | 1.08Å | 1.08Å | |
| CB7 | HB7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | CM2 | HM21 | 109.4° | 109.5° |
| C2A | CM2 | HM22 | 109.5° | 109.5° |
| C2A | CM2 | HM23 | 109.5° | 109.5° |
| CM2 | C2A | N1A | 115.3° | 119.1° |
| CM2 | C2A | N3A | 120.9° | 119.1° |
| HM21 | CM2 | HM22 | 109.5° | 109.5° |
| HM21 | CM2 | HM23 | 109.4° | 109.4° |
| HM22 | CM2 | HM23 | 109.4° | 109.5° |
| C2 | N3 | C4 | 114.4° | 120.0° |
| C2 | N3 | C7A | 125.4° | 120.0° |
| N3 | C2 | O5 | 112.1° | 120.0° |
| N3 | C2 | H2 | 124.0° | 120.0° |
| C4 | N3 | C7A | 117.7° | 120.0° |
| N3 | C4 | C5 | 126.7° | 109.4° |
| N3 | C4 | CM4 | 113.9° | 109.5° |
| N3 | C4 | H4 | 88.9° | 109.5° |
| N3 | C7A | C5A | 115.7° | 109.5° |
| N3 | C7A | H7A1 | 106.0° | 109.5° |
| N3 | C7A | H7A2 | 107.5° | 109.4° |
| O5 | C2 | H2 | 123.9° | 120.1° |
| C5 | S1 | CB1 | 127.9° | 100.0° |
| S1 | C5 | C4 | 117.7° | 109.5° |
| S1 | C5 | C6 | 118.2° | 109.4° |
| S1 | C5 | H5 | 165.0° | 109.5° |
| S1 | CB1 | OB1 | 120.3° | 120.0° |
| S1 | CB1 | CB2 | 120.8° | 120.0° |
| C4 | C5 | C6 | 124.1° | 109.5° |
| C4 | C5 | H5 | 67.4° | 109.5° |
| C5 | C4 | CM4 | 119.4° | 109.5° |
| C5 | C4 | H4 | 38.2° | 109.5° |
| C6 | C5 | H5 | 58.8° | 109.5° |
| C5 | C6 | C7 | 120.0° | 109.5° |
| C5 | C6 | H61 | 103.6° | 109.5° |
| C5 | C6 | H62 | 106.1° | 109.5° |
| CM4 | C4 | H4 | 156.7° | 109.5° |
| C4 | CM4 | HM41 | 109.4° | 109.5° |
| C4 | CM4 | HM42 | 109.5° | 109.5° |
| C4 | CM4 | HM43 | 109.5° | 109.5° |
| HM41 | CM4 | HM42 | 109.5° | 109.5° |
| HM41 | CM4 | HM43 | 109.5° | 109.4° |
| HM42 | CM4 | HM43 | 109.4° | 109.5° |
| C7 | C6 | H61 | 103.7° | 109.5° |
| C7 | C6 | H62 | 106.1° | 109.4° |
| C6 | C7 | O7 | 110.8° | 109.5° |
| C6 | C7 | H71 | 108.8° | 109.5° |
| C6 | C7 | H72 | 109.0° | 109.4° |
| H61 | C6 | H62 | 118.2° | 109.4° |
| O7 | C7 | H71 | 108.7° | 109.5° |
| O7 | C7 | H72 | 109.1° | 109.4° |
| C7 | O7 | P1 | 126.2° | 106.8° |
| H71 | C7 | H72 | 110.4° | 109.5° |
| O7 | P1 | O1 | 109.6° | 109.5° |
| O7 | P1 | O2 | 102.7° | 109.5° |
| O7 | P1 | O3 | 106.4° | 109.5° |
| C2A | N1A | C6A | 117.7° | 121.0° |
| N1A | C2A | N3A | 123.8° | 121.8° |
| N1A | C6A | C5A | 123.4° | 119.2° |
| N1A | C6A | H6A | 118.3° | 120.4° |
| C2A | N3A | C4A | 120.5° | 120.7° |
| N3A | C4A | N4A | 118.9° | 120.5° |
| N3A | C4A | C5A | 118.8° | 119.0° |
| N4A | C4A | C5A | 122.3° | 120.5° |
| C4A | N4A | H4A1 | 125.9° | 120.0° |
| C4A | N4A | H4A2 | 108.1° | 120.0° |
| C4A | C5A | C6A | 115.9° | 118.3° |
| C4A | C5A | C7A | 121.8° | 120.9° |
| H4A1 | N4A | H4A2 | 125.9° | 120.0° |
| C6A | C5A | C7A | 122.4° | 120.8° |
| C5A | C6A | H6A | 118.3° | 120.4° |
| C5A | C7A | H7A1 | 106.0° | 109.5° |
| C5A | C7A | H7A2 | 107.4° | 109.5° |
| H7A1 | C7A | H7A2 | 114.5° | 109.4° |
| O1 | P1 | O2 | 114.2° | 109.5° |
| O1 | P1 | O3 | 109.7° | 109.5° |
| O2 | P1 | O3 | 113.7° | 109.5° |
| P1 | O2 | HO2 | 109.5° | 106.8° |
| P1 | O3 | HO3 | 109.5° | 106.8° |
| OB1 | CB1 | CB2 | 118.9° | 120.0° |
| CB1 | CB2 | CB3 | 120.1° | 120.2° |
| CB1 | CB2 | CB7 | 121.1° | 120.2° |
| CB3 | CB2 | CB7 | 118.8° | 119.7° |
| CB2 | CB3 | CB4 | 119.8° | 119.9° |
| CB2 | CB3 | HB3 | 120.1° | 120.1° |
| CB2 | CB7 | CB6 | 120.6° | 119.9° |
| CB2 | CB7 | HB7 | 119.7° | 120.0° |
| CB4 | CB3 | HB3 | 120.1° | 120.0° |
| CB3 | CB4 | CB5 | 120.2° | 120.1° |
| CB3 | CB4 | HB4 | 119.9° | 119.9° |
| CB5 | CB4 | HB4 | 119.9° | 120.0° |
| CB4 | CB5 | CB6 | 120.6° | 120.3° |
| CB4 | CB5 | HB5 | 119.7° | 119.8° |
| CB6 | CB5 | HB5 | 119.7° | 119.9° |
| CB5 | CB6 | CB7 | 120.0° | 120.2° |
| CB5 | CB6 | HB6 | 120.0° | 119.9° |
| CB7 | CB6 | HB6 | 120.0° | 119.9° |
| CB6 | CB7 | HB7 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2A | CM2 | HM21 | HM22 | 120.0° | 120.0° |
| C2A | CM2 | HM21 | HM23 | 120.0° | 120.0° |
| C2A | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| CM2 | C2A | N1A | N3A | 179.7° | 180.0° |
| CM2 | C2A | N1A | C6A | 179.9° | 180.0° |
| CM2 | C2A | N3A | C4A | 179.9° | 179.7° |
| HM21 | CM2 | HM22 | HM23 | 120.0° | 119.9° |
| HM21 | CM2 | C2A | N1A | 30.4° | 90.0° |
| HM21 | CM2 | C2A | N3A | 149.4° | 90.0° |
| HM22 | CM2 | C2A | N1A | 150.4° | 150.0° |
| HM22 | CM2 | C2A | N3A | 29.3° | 30.0° |
| HM23 | CM2 | C2A | N1A | 89.6° | 30.0° |
| HM23 | CM2 | C2A | N3A | 90.7° | 150.0° |
| C2 | N3 | C4 | C7A | 163.0° | 179.9° |
| N3 | C2 | O5 | H2 | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 8.5° | 60.0° |
| C2 | N3 | C4 | CM4 | 170.8° | 60.0° |
| C2 | N3 | C4 | H4 | 14.5° | 180.0° |
| C2 | N3 | C7A | C5A | 57.8° | 97.0° |
| C2 | N3 | C7A | H7A1 | 175.0° | 23.1° |
| C2 | N3 | C7A | H7A2 | 62.2° | 143.1° |
| C4 | N3 | C2 | O5 | 140.6° | 174.9° |
| C4 | N3 | C2 | H2 | 39.4° | 5.0° |
| N3 | C4 | C5 | S1 | 0.9° | 179.9° |
| N3 | C4 | C5 | CM4 | 179.2° | 120.0° |
| N3 | C4 | C5 | H4 | 9.8° | 120.0° |
| N3 | C4 | C5 | C6 | 178.0° | 60.0° |
| N3 | C4 | C5 | H5 | 165.3° | 60.1° |
| N3 | C4 | CM4 | H4 | 166.6° | 120.0° |
| N3 | C4 | CM4 | HM41 | 143.0° | 180.0° |
| N3 | C4 | CM4 | HM42 | 23.0° | 60.0° |
| N3 | C4 | CM4 | HM43 | 97.0° | 60.0° |
| C4 | N3 | C7A | C5A | 141.3° | 83.1° |
| C4 | N3 | C7A | H7A1 | 24.1° | 156.8° |
| C4 | N3 | C7A | H7A2 | 98.8° | 36.9° |
| C7A | N3 | C2 | O5 | 20.9° | 5.0° |
| C7A | N3 | C2 | H2 | 159.1° | 175.0° |
| C7A | N3 | C4 | C5 | 171.4° | 120.0° |
| C7A | N3 | C4 | CM4 | 7.8° | 120.0° |
| C7A | N3 | C4 | H4 | 177.5° | 0.0° |
| N3 | C7A | C5A | C4A | 163.6° | 90.0° |
| N3 | C7A | C5A | C6A | 16.7° | 90.3° |
| N3 | C7A | C5A | H7A1 | 117.2° | 120.1° |
| N3 | C7A | C5A | H7A2 | 120.0° | 119.9° |
| N3 | C7A | H7A1 | H7A2 | 118.3° | 120.0° |
| S1 | C5 | C4 | C6 | 178.9° | 120.0° |
| S1 | C5 | C4 | H5 | 164.4° | 120.0° |
| S1 | C5 | C6 | H5 | 163.1° | 120.0° |
| S1 | C5 | C4 | CM4 | 179.9° | 60.0° |
| S1 | C5 | C4 | H4 | 8.9° | 60.0° |
| S1 | C5 | C6 | C7 | 94.8° | 67.2° |
| S1 | C5 | C6 | H61 | 20.1° | 172.8° |
| S1 | C5 | C6 | H62 | 145.2° | 52.8° |
| C5 | S1 | CB1 | OB1 | 20.5° | 3.0° |
| C5 | S1 | CB1 | CB2 | 160.2° | 177.0° |
| CB1 | S1 | C5 | C4 | 135.2° | 154.4° |
| CB1 | S1 | C5 | C6 | 45.8° | 85.6° |
| CB1 | S1 | C5 | H5 | 28.7° | 34.4° |
| S1 | CB1 | OB1 | CB2 | 179.3° | 180.0° |
| S1 | CB1 | CB2 | CB3 | 179.3° | 0.3° |
| S1 | CB1 | CB2 | CB7 | 0.7° | 180.0° |
| C4 | C5 | C6 | H5 | 18.1° | 120.0° |
| C5 | C4 | CM4 | H4 | 14.1° | 120.0° |
| C5 | C4 | CM4 | HM41 | 36.3° | 60.0° |
| C5 | C4 | CM4 | HM42 | 156.3° | 180.0° |
| C5 | C4 | CM4 | HM43 | 83.7° | 60.0° |
| C4 | C5 | C6 | C7 | 86.3° | 172.8° |
| C4 | C5 | C6 | H61 | 158.8° | 52.8° |
| C4 | C5 | C6 | H62 | 33.7° | 67.2° |
| C6 | C5 | C4 | CM4 | 1.2° | 180.0° |
| C6 | C5 | C4 | H4 | 172.2° | 60.0° |
| C5 | C6 | C7 | H61 | 114.9° | 120.0° |
| C5 | C6 | C7 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 116.9° | 120.0° |
| C5 | C6 | C7 | O7 | 179.5° | 172.3° |
| C5 | C6 | C7 | H71 | 61.0° | 67.7° |
| C5 | C6 | C7 | H72 | 59.5° | 52.4° |
| H5 | C5 | C4 | CM4 | 15.5° | 60.0° |
| H5 | C5 | C4 | H4 | 155.5° | 180.0° |
| H5 | C5 | C6 | C7 | 68.3° | 52.8° |
| H5 | C5 | C6 | H61 | 176.9° | 67.2° |
| H5 | C5 | C6 | H62 | 51.7° | 172.8° |
| C4 | CM4 | HM41 | HM42 | 120.0° | 120.0° |
| C4 | CM4 | HM41 | HM43 | 120.0° | 120.0° |
| C4 | CM4 | HM42 | HM43 | 120.0° | 120.1° |
| H4 | C4 | CM4 | HM41 | 50.4° | 60.0° |
| H4 | C4 | CM4 | HM42 | 170.4° | 60.0° |
| H4 | C4 | CM4 | HM43 | 69.6° | 179.9° |
| HM41 | CM4 | HM42 | HM43 | 120.0° | 120.0° |
| C7 | C6 | H61 | H62 | 117.0° | 119.9° |
| C6 | C7 | O7 | H71 | 119.5° | 120.0° |
| C6 | C7 | O7 | H72 | 120.0° | 119.9° |
| C6 | C7 | H71 | H72 | 119.6° | 120.0° |
| C6 | C7 | O7 | P1 | 64.4° | 180.0° |
| H61 | C6 | C7 | O7 | 64.7° | 52.2° |
| H61 | C6 | C7 | H71 | 175.9° | 172.3° |
| H61 | C6 | C7 | H72 | 55.4° | 67.7° |
| H62 | C6 | C7 | O7 | 60.5° | 67.7° |
| H62 | C6 | C7 | H71 | 59.0° | 52.3° |
| H62 | C6 | C7 | H72 | 179.5° | 172.4° |
| O7 | C7 | H71 | H72 | 119.7° | 120.0° |
| C7 | O7 | P1 | O1 | 57.0° | 55.0° |
| C7 | O7 | P1 | O2 | 178.7° | 175.1° |
| C7 | O7 | P1 | O3 | 61.5° | 64.9° |
| H71 | C7 | O7 | P1 | 176.1° | 60.0° |
| H72 | C7 | O7 | P1 | 55.6° | 60.1° |
| O7 | P1 | O1 | O2 | 114.6° | 120.0° |
| O7 | P1 | O1 | O3 | 116.5° | 120.0° |
| O7 | P1 | O2 | O3 | 114.5° | 120.0° |
| O7 | P1 | O2 | HO2 | 11.3° | 180.0° |
| O7 | P1 | O3 | HO3 | 126.8° | 60.1° |
| N1A | C2A | N3A | C4A | 0.2° | 0.3° |
| C2A | N1A | C6A | C5A | 0.1° | 0.0° |
| C2A | N1A | C6A | H6A | 179.9° | 180.0° |
| C6A | N1A | C2A | N3A | 0.2° | 0.0° |
| N1A | C6A | C5A | C4A | 0.4° | 0.3° |
| N1A | C6A | C5A | H6A | 180.0° | 180.0° |
| N1A | C6A | C5A | C7A | 179.9° | 180.0° |
| C2A | N3A | C4A | N4A | 179.8° | 180.0° |
| C2A | N3A | C4A | C5A | 0.1° | 0.6° |
| N3A | C4A | N4A | C5A | 179.9° | 179.4° |
| N3A | C4A | N4A | H4A1 | 180.0° | 7.0° |
| N3A | C4A | N4A | H4A2 | 0.1° | 173.1° |
| N3A | C4A | C5A | C6A | 0.4° | 0.6° |
| N3A | C4A | C5A | C7A | 179.9° | 179.7° |
| C4A | N4A | H4A1 | H4A2 | 180.0° | 179.8° |
| N4A | C4A | C5A | C6A | 179.5° | 180.0° |
| N4A | C4A | C5A | C7A | 0.2° | 0.3° |
| C5A | C4A | N4A | H4A1 | 0.1° | 173.6° |
| C5A | C4A | N4A | H4A2 | 180.0° | 6.3° |
| C4A | C5A | C6A | C7A | 179.7° | 179.7° |
| C4A | C5A | C6A | H6A | 179.7° | 179.7° |
| C4A | C5A | C7A | H7A1 | 79.2° | 149.9° |
| C4A | C5A | C7A | H7A2 | 43.6° | 29.9° |
| C6A | C5A | C7A | H7A1 | 100.5° | 29.8° |
| C6A | C5A | C7A | H7A2 | 136.7° | 149.8° |
| C7A | C5A | C6A | H6A | 0.1° | 0.0° |
| C5A | C7A | H7A1 | H7A2 | 118.2° | 120.0° |
| O1 | P1 | O2 | O3 | 126.9° | 120.0° |
| O1 | P1 | O2 | HO2 | 129.9° | 60.0° |
| O1 | P1 | O3 | HO3 | 8.3° | 180.0° |
| O2 | P1 | O3 | HO3 | 120.8° | 60.0° |
| O3 | P1 | O2 | HO2 | 103.2° | 60.0° |
| OB1 | CB1 | CB2 | CB3 | 1.4° | 179.7° |
| OB1 | CB1 | CB2 | CB7 | 178.6° | 0.0° |
| CB1 | CB2 | CB3 | CB7 | 180.0° | 179.7° |
| CB1 | CB2 | CB3 | CB4 | 179.9° | 179.7° |
| CB1 | CB2 | CB3 | HB3 | 0.2° | 0.3° |
| CB1 | CB2 | CB7 | CB6 | 179.9° | 180.0° |
| CB1 | CB2 | CB7 | HB7 | 0.1° | 0.0° |
| CB2 | CB3 | CB4 | HB3 | 180.0° | 179.4° |
| CB2 | CB3 | CB4 | CB5 | 0.2° | 0.6° |
| CB2 | CB3 | CB4 | HB4 | 179.8° | 179.7° |
| CB3 | CB2 | CB7 | CB6 | 0.1° | 0.3° |
| CB3 | CB2 | CB7 | HB7 | 179.9° | 179.8° |
| CB7 | CB2 | CB3 | CB4 | 0.2° | 0.6° |
| CB7 | CB2 | CB3 | HB3 | 179.8° | 180.0° |
| CB2 | CB7 | CB6 | CB5 | 0.0° | 0.0° |
| CB2 | CB7 | CB6 | HB7 | 180.0° | 180.0° |
| CB2 | CB7 | CB6 | HB6 | 180.0° | 180.0° |
| CB3 | CB4 | CB5 | HB4 | 180.0° | 179.7° |
| CB3 | CB4 | CB5 | CB6 | 0.1° | 0.4° |
| CB3 | CB4 | CB5 | HB5 | 180.0° | 179.7° |
| HB3 | CB3 | CB4 | CB5 | 179.8° | 180.0° |
| HB3 | CB3 | CB4 | HB4 | 0.2° | 0.3° |
| CB4 | CB5 | CB6 | HB5 | 180.0° | 179.9° |
| CB4 | CB5 | CB6 | CB7 | 0.0° | 0.1° |
| CB4 | CB5 | CB6 | HB6 | 180.0° | 180.0° |
| HB4 | CB4 | CB5 | CB6 | 179.9° | 180.0° |
| HB4 | CB4 | CB5 | HB5 | 0.1° | 0.0° |
| CB5 | CB6 | CB7 | HB6 | 180.0° | 180.0° |
| CB5 | CB6 | CB7 | HB7 | 180.0° | 180.0° |
| HB5 | CB5 | CB6 | CB7 | 180.0° | 180.0° |
| HB5 | CB5 | CB6 | HB6 | 0.1° | 0.0° |
| HB6 | CB6 | CB7 | HB7 | 0.0° | 0.0° |
