TPP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1' | C2' | doub | 1.32Å | 1.34Å | Aromatic |
| N1' | C6' | sing | 1.33Å | 1.33Å | Aromatic |
| C2' | CM2 | sing | 1.51Å | 1.53Å | |
| C2' | N3' | sing | 1.32Å | 1.33Å | Aromatic |
| CM2 | HM21 | sing | 1.09Å | 1.10Å | |
| CM2 | HM22 | sing | 1.09Å | 1.10Å | |
| CM2 | HM23 | sing | 1.09Å | 1.10Å | |
| N3' | C4' | doub | 1.33Å | 1.35Å | Aromatic |
| C4' | N4' | sing | 1.38Å | 1.36Å | |
| C4' | C5' | sing | 1.40Å | 1.41Å | Aromatic |
| N4' | HN41 | sing | 0.97Å | 1.00Å | |
| N4' | HN42 | sing | 0.97Å | 1.00Å | |
| C5' | C6' | doub | 1.38Å | 1.40Å | Aromatic |
| C5' | C7' | sing | 1.51Å | 1.52Å | |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C7' | N3 | sing | 1.46Å | 1.48Å | |
| C7' | H7'1 | sing | 1.09Å | 1.10Å | |
| C7' | H7'2 | sing | 1.09Å | 1.10Å | |
| N3 | C2 | doub | 1.29Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.47Å | Aromatic |
| C2 | S1 | sing | 1.71Å | 1.77Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| S1 | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C4 | CM4 | sing | 1.51Å | 1.54Å | |
| 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 | 1.55Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | O7 | sing | 1.43Å | 1.43Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| O7 | PA | sing | 1.61Å | 1.53Å | |
| PA | O1A | doub | 1.48Å | 1.51Å | |
| PA | O2A | sing | 1.61Å | 1.50Å | |
| PA | O3A | sing | 1.61Å | 1.53Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| O3A | PB | sing | 1.61Å | 1.57Å | |
| PB | O1B | doub | 1.48Å | 1.53Å | |
| PB | O2B | sing | 1.61Å | 1.52Å | |
| PB | O3B | sing | 1.61Å | 1.49Å | |
| O2B | HOB2 | sing | 0.97Å | 0.95Å | |
| O3B | HOB3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2' | N1' | C6' | 120.6° | 121.0° |
| N1' | C2' | CM2 | 116.2° | 119.1° |
| N1' | C2' | N3' | 123.8° | 121.8° |
| N1' | C6' | C5' | 120.8° | 119.2° |
| N1' | C6' | H6' | 119.6° | 120.4° |
| CM2 | C2' | N3' | 119.9° | 119.0° |
| C2' | CM2 | HM21 | 109.5° | 109.5° |
| C2' | CM2 | HM22 | 109.5° | 109.5° |
| C2' | CM2 | HM23 | 109.4° | 109.4° |
| C2' | N3' | C4' | 116.0° | 120.7° |
| HM21 | CM2 | HM22 | 109.4° | 109.5° |
| HM21 | CM2 | HM23 | 109.5° | 109.4° |
| HM22 | CM2 | HM23 | 109.5° | 109.4° |
| N3' | C4' | N4' | 115.0° | 120.6° |
| N3' | C4' | C5' | 124.0° | 118.9° |
| N4' | C4' | C5' | 120.5° | 120.5° |
| C4' | N4' | HN41 | 109.5° | 120.0° |
| C4' | N4' | HN42 | 109.5° | 120.0° |
| C4' | C5' | C6' | 114.9° | 118.4° |
| C4' | C5' | C7' | 121.8° | 120.8° |
| HN41 | N4' | HN42 | 109.4° | 120.0° |
| C6' | C5' | C7' | 123.3° | 120.8° |
| C5' | C6' | H6' | 119.6° | 120.4° |
| C5' | C7' | N3 | 115.0° | 109.5° |
| C5' | C7' | H7'1 | 107.7° | 109.4° |
| C5' | C7' | H7'2 | 106.4° | 109.5° |
| N3 | C7' | H7'1 | 107.7° | 109.4° |
| N3 | C7' | H7'2 | 106.4° | 109.5° |
| C7' | N3 | C2 | 122.9° | 121.4° |
| C7' | N3 | C4 | 122.4° | 121.5° |
| H7'1 | C7' | H7'2 | 113.9° | 109.5° |
| C2 | N3 | C4 | 114.7° | 117.1° |
| N3 | C2 | S1 | 110.5° | 110.2° |
| N3 | C2 | H2 | 124.8° | 124.9° |
| N3 | C4 | C5 | 108.8° | 114.5° |
| N3 | C4 | CM4 | 122.6° | 122.7° |
| S1 | C2 | H2 | 124.8° | 124.9° |
| C2 | S1 | C5 | 90.4° | 90.3° |
| S1 | C5 | C4 | 115.7° | 107.9° |
| S1 | C5 | C6 | 113.5° | 126.0° |
| C4 | C5 | C6 | 130.7° | 126.1° |
| C5 | C4 | CM4 | 128.1° | 122.7° |
| C5 | C6 | C7 | 113.7° | 109.4° |
| C5 | C6 | H61 | 108.1° | 109.5° |
| C5 | C6 | H62 | 107.1° | 109.5° |
| C4 | CM4 | HM41 | 109.5° | 109.5° |
| C4 | CM4 | HM42 | 109.5° | 109.5° |
| C4 | CM4 | HM43 | 109.4° | 109.5° |
| HM41 | CM4 | HM42 | 109.5° | 109.4° |
| HM41 | CM4 | HM43 | 109.4° | 109.5° |
| HM42 | CM4 | HM43 | 109.5° | 109.5° |
| C7 | C6 | H61 | 108.1° | 109.5° |
| C7 | C6 | H62 | 107.1° | 109.5° |
| C6 | C7 | O7 | 105.8° | 109.5° |
| C6 | C7 | H71 | 110.7° | 109.5° |
| C6 | C7 | H72 | 111.5° | 109.5° |
| H61 | C6 | H62 | 112.8° | 109.5° |
| O7 | C7 | H71 | 110.7° | 109.4° |
| O7 | C7 | H72 | 111.5° | 109.5° |
| C7 | O7 | PA | 120.9° | 123.0° |
| H71 | C7 | H72 | 106.7° | 109.5° |
| O7 | PA | O1A | 110.0° | 109.4° |
| O7 | PA | O2A | 107.3° | 109.4° |
| O7 | PA | O3A | 111.5° | 109.5° |
| O1A | PA | O2A | 110.4° | 109.4° |
| O1A | PA | O3A | 107.8° | 109.5° |
| O2A | PA | O3A | 109.8° | 109.5° |
| PA | O2A | HOA2 | 109.5° | 114.0° |
| PA | O3A | PB | 135.1° | 134.0° |
| O3A | PB | O1B | 104.8° | 109.5° |
| O3A | PB | O2B | 100.3° | 109.4° |
| O3A | PB | O3B | 112.2° | 109.5° |
| O1B | PB | O2B | 112.8° | 109.5° |
| O1B | PB | O3B | 111.9° | 109.5° |
| O2B | PB | O3B | 113.9° | 109.5° |
| PB | O2B | HOB2 | 109.5° | 114.0° |
| PB | O3B | HOB3 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1' | C2' | CM2 | N3' | 178.2° | 179.9° |
| N1' | C2' | CM2 | HM21 | 75.4° | 89.9° |
| N1' | C2' | CM2 | HM22 | 44.6° | 150.0° |
| N1' | C2' | CM2 | HM23 | 164.6° | 30.0° |
| N1' | C2' | N3' | C4' | 2.0° | 0.1° |
| C2' | N1' | C6' | C5' | 1.3° | 0.0° |
| C2' | N1' | C6' | H6' | 178.7° | 180.0° |
| C6' | N1' | C2' | CM2 | 178.0° | 180.0° |
| C6' | N1' | C2' | N3' | 0.1° | 0.0° |
| N1' | C6' | C5' | C4' | 0.7° | 0.1° |
| N1' | C6' | C5' | H6' | 180.0° | 179.9° |
| N1' | C6' | C5' | C7' | 176.5° | 180.0° |
| C2' | CM2 | HM21 | HM22 | 120.0° | 120.1° |
| C2' | CM2 | HM21 | HM23 | 120.0° | 119.9° |
| C2' | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| CM2 | C2' | N3' | C4' | 176.0° | 180.0° |
| N3' | C2' | CM2 | HM21 | 106.5° | 90.0° |
| N3' | C2' | CM2 | HM22 | 133.6° | 30.1° |
| N3' | C2' | CM2 | HM23 | 13.5° | 150.1° |
| C2' | N3' | C4' | N4' | 169.4° | 180.0° |
| C2' | N3' | C4' | C5' | 2.6° | 0.1° |
| HM21 | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| N3' | C4' | N4' | C5' | 172.3° | 179.9° |
| N3' | C4' | N4' | HN41 | 81.6° | 0.0° |
| N3' | C4' | N4' | HN42 | 158.4° | 180.0° |
| N3' | C4' | C5' | C6' | 1.3° | 0.0° |
| N3' | C4' | C5' | C7' | 178.5° | 180.0° |
| C4' | N4' | HN41 | HN42 | 120.0° | 180.0° |
| N4' | C4' | C5' | C6' | 170.2° | 179.9° |
| N4' | C4' | C5' | C7' | 7.0° | 0.0° |
| C5' | C4' | N4' | HN41 | 90.6° | 180.0° |
| C5' | C4' | N4' | HN42 | 29.3° | 0.0° |
| C4' | C5' | C6' | C7' | 177.2° | 180.0° |
| C4' | C5' | C6' | H6' | 179.3° | 180.0° |
| C4' | C5' | C7' | N3 | 64.7° | 81.8° |
| C4' | C5' | C7' | H7'1 | 55.3° | 158.4° |
| C4' | C5' | C7' | H7'2 | 177.8° | 38.3° |
| C6' | C5' | C7' | N3 | 118.3° | 98.2° |
| C6' | C5' | C7' | H7'1 | 121.6° | 21.7° |
| C6' | C5' | C7' | H7'2 | 0.8° | 141.7° |
| C7' | C5' | C6' | H6' | 3.5° | 0.0° |
| C5' | C7' | N3 | H7'1 | 120.0° | 119.9° |
| C5' | C7' | N3 | H7'2 | 117.5° | 120.1° |
| C5' | C7' | H7'1 | H7'2 | 117.8° | 120.0° |
| C5' | C7' | N3 | C2 | 95.4° | 91.9° |
| C5' | C7' | N3 | C4 | 82.0° | 87.8° |
| N3 | C7' | H7'1 | H7'2 | 117.7° | 120.0° |
| C7' | N3 | C2 | C4 | 177.6° | 179.7° |
| C7' | N3 | C2 | S1 | 177.7° | 180.0° |
| C7' | N3 | C2 | H2 | 2.3° | 0.0° |
| C7' | N3 | C4 | C5 | 178.1° | 179.7° |
| C7' | N3 | C4 | CM4 | 5.2° | 0.0° |
| H7'1 | C7' | N3 | C2 | 24.6° | 148.2° |
| H7'1 | C7' | N3 | C4 | 158.0° | 32.1° |
| H7'2 | C7' | N3 | C2 | 147.1° | 28.1° |
| H7'2 | C7' | N3 | C4 | 35.6° | 152.2° |
| N3 | C2 | S1 | H2 | 180.0° | 180.0° |
| N3 | C2 | S1 | C5 | 0.2° | 0.0° |
| C2 | N3 | C4 | C5 | 0.5° | 0.6° |
| C2 | N3 | C4 | CM4 | 172.4° | 179.7° |
| C4 | N3 | C2 | S1 | 0.1° | 0.3° |
| C4 | N3 | C2 | H2 | 179.9° | 179.7° |
| N3 | C4 | C5 | S1 | 0.7° | 0.6° |
| N3 | C4 | C5 | CM4 | 172.4° | 179.7° |
| N3 | C4 | C5 | C6 | 175.0° | 179.8° |
| N3 | C4 | CM4 | HM41 | 163.5° | 95.5° |
| N3 | C4 | CM4 | HM42 | 76.5° | 144.5° |
| N3 | C4 | CM4 | HM43 | 43.5° | 24.5° |
| C2 | S1 | C5 | C4 | 0.5° | 0.3° |
| C2 | S1 | C5 | C6 | 175.9° | 180.0° |
| H2 | C2 | S1 | C5 | 179.8° | 180.0° |
| S1 | C5 | C4 | C6 | 175.6° | 179.6° |
| S1 | C5 | C4 | CM4 | 171.8° | 179.7° |
| S1 | C5 | C6 | C7 | 83.1° | 90.0° |
| S1 | C5 | C6 | H61 | 36.9° | 30.0° |
| S1 | C5 | C6 | H62 | 158.8° | 150.0° |
| C5 | C4 | CM4 | HM41 | 8.0° | 84.2° |
| C5 | C4 | CM4 | HM42 | 112.0° | 35.8° |
| C5 | C4 | CM4 | HM43 | 128.0° | 155.9° |
| C4 | C5 | C6 | C7 | 101.2° | 90.4° |
| C4 | C5 | C6 | H61 | 138.8° | 149.6° |
| C4 | C5 | C6 | H62 | 16.9° | 29.6° |
| C6 | C5 | C4 | CM4 | 12.6° | 0.1° |
| C5 | C6 | C7 | H61 | 120.0° | 120.0° |
| C5 | C6 | C7 | H62 | 118.1° | 120.0° |
| C5 | C6 | H61 | H62 | 118.3° | 120.0° |
| C5 | C6 | C7 | O7 | 166.3° | 179.9° |
| C5 | C6 | C7 | H71 | 46.3° | 60.0° |
| C5 | C6 | C7 | H72 | 72.2° | 60.0° |
| C4 | CM4 | HM41 | HM42 | 120.0° | 120.0° |
| C4 | CM4 | HM41 | HM43 | 120.0° | 120.0° |
| C4 | CM4 | HM42 | HM43 | 120.0° | 120.0° |
| HM41 | CM4 | HM42 | HM43 | 120.0° | 120.0° |
| C7 | C6 | H61 | H62 | 118.3° | 120.0° |
| C6 | C7 | O7 | H71 | 120.0° | 120.0° |
| C6 | C7 | O7 | H72 | 121.4° | 120.1° |
| C6 | C7 | H71 | H72 | 121.5° | 120.0° |
| C6 | C7 | O7 | PA | 150.3° | 180.0° |
| H61 | C6 | C7 | O7 | 73.6° | 60.0° |
| H61 | C6 | C7 | H71 | 166.4° | 180.0° |
| H61 | C6 | C7 | H72 | 47.8° | 60.0° |
| H62 | C6 | C7 | O7 | 48.2° | 60.0° |
| H62 | C6 | C7 | H71 | 71.8° | 60.0° |
| H62 | C6 | C7 | H72 | 169.6° | 180.0° |
| O7 | C7 | H71 | H72 | 121.5° | 120.0° |
| C7 | O7 | PA | O1A | 42.1° | 54.9° |
| C7 | O7 | PA | O2A | 162.3° | 65.0° |
| C7 | O7 | PA | O3A | 77.4° | 174.9° |
| H71 | C7 | O7 | PA | 89.7° | 60.1° |
| H72 | C7 | O7 | PA | 28.8° | 59.9° |
| O7 | PA | O1A | O2A | 118.3° | 119.9° |
| O7 | PA | O1A | O3A | 121.7° | 120.0° |
| O7 | PA | O2A | O3A | 121.3° | 120.0° |
| O7 | PA | O2A | HOA2 | 164.0° | 60.0° |
| O7 | PA | O3A | PB | 49.9° | 160.0° |
| O1A | PA | O2A | O3A | 118.8° | 120.0° |
| O1A | PA | O2A | HOA2 | 76.1° | 180.0° |
| O1A | PA | O3A | PB | 170.7° | 40.0° |
| O2A | PA | O3A | PB | 68.9° | 79.9° |
| O3A | PA | O2A | HOA2 | 42.7° | 60.0° |
| PA | O3A | PB | O1B | 50.0° | 40.0° |
| PA | O3A | PB | O2B | 167.1° | 80.0° |
| PA | O3A | PB | O3B | 71.6° | 160.0° |
| O3A | PB | O1B | O2B | 108.2° | 120.0° |
| O3A | PB | O1B | O3B | 121.8° | 120.0° |
| O3A | PB | O2B | O3B | 120.0° | 120.0° |
| O3A | PB | O2B | HOB2 | 90.1° | 60.0° |
| O3A | PB | O3B | HOB3 | 13.3° | 180.0° |
| O1B | PB | O2B | O3B | 129.0° | 120.1° |
| O1B | PB | O2B | HOB2 | 158.9° | 179.9° |
| O1B | PB | O3B | HOB3 | 130.8° | 60.0° |
| O2B | PB | O3B | HOB3 | 99.8° | 60.0° |
| O3B | PB | O2B | HOB2 | 29.9° | 60.0° |
