TP3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.56Å | |
| C1 | C5 | sing | 1.55Å | 1.54Å | |
| C1 | HC11 | sing | 1.09Å | 1.12Å | |
| C1 | HC12 | sing | 1.09Å | 1.11Å | |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| C2 | HC21 | sing | 1.09Å | 1.11Å | |
| C2 | HC22 | sing | 1.09Å | 1.11Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| N3 | S9 | sing | 1.66Å | 1.72Å | |
| C4 | C5 | sing | 1.54Å | 1.56Å | |
| C4 | C6 | sing | 1.51Å | 1.53Å | |
| C4 | HC41 | sing | 1.09Å | 1.11Å | |
| C5 | HC51 | sing | 1.09Å | 1.11Å | |
| C5 | HC52 | sing | 1.09Å | 1.12Å | |
| C6 | O7 | doub | 1.21Å | 1.24Å | |
| C6 | O8 | sing | 1.34Å | 1.28Å | |
| O8 | HO81 | sing | 0.97Å | 0.95Å | |
| S9 | C10 | sing | 1.76Å | 1.77Å | |
| S9 | O11 | doub | 1.42Å | 1.56Å | |
| S9 | O12 | doub | 1.42Å | 1.59Å | |
| C10 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C18 | sing | 1.48Å | 1.51Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.10Å | |
| C18 | N19 | sing | 1.35Å | 1.35Å | |
| C18 | O24 | doub | 1.22Å | 1.24Å | |
| N19 | C20 | sing | 1.47Å | 1.49Å | |
| N19 | H191 | sing | 0.97Å | 1.02Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C25 | sing | 1.51Å | 1.57Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C23 | O28 | sing | 1.34Å | 1.25Å | |
| C23 | O29 | doub | 1.21Å | 1.24Å | |
| C25 | O26 | doub | 1.21Å | 1.24Å | |
| C25 | O27 | sing | 1.34Å | 1.25Å | |
| O27 | H271 | sing | 0.97Å | 0.95Å | |
| O28 | H281 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 100.3° | 101.6° |
| C2 | C1 | HC11 | 115.8° | 111.1° |
| C2 | C1 | HC12 | 115.8° | 111.0° |
| C1 | C2 | N3 | 99.1° | 104.9° |
| C1 | C2 | HC21 | 116.2° | 110.4° |
| C1 | C2 | HC22 | 116.2° | 110.4° |
| C5 | C1 | HC11 | 115.7° | 111.0° |
| C5 | C1 | HC12 | 115.7° | 111.0° |
| C1 | C5 | C4 | 102.5° | 102.9° |
| C1 | C5 | HC51 | 114.9° | 110.7° |
| C1 | C5 | HC52 | 114.8° | 110.7° |
| HC11 | C1 | HC12 | 94.7° | 110.9° |
| N3 | C2 | HC21 | 116.2° | 110.4° |
| N3 | C2 | HC22 | 116.3° | 110.4° |
| C2 | N3 | C4 | 114.2° | 108.7° |
| C2 | N3 | S9 | 119.4° | 125.6° |
| HC21 | C2 | HC22 | 94.2° | 110.4° |
| C4 | N3 | S9 | 124.7° | 125.6° |
| N3 | C4 | C5 | 101.7° | 107.2° |
| N3 | C4 | C6 | 123.1° | 109.7° |
| N3 | C4 | HC41 | 107.3° | 110.2° |
| N3 | S9 | C10 | 106.5° | 107.4° |
| N3 | S9 | O11 | 113.4° | 105.7° |
| N3 | S9 | O12 | 110.4° | 105.7° |
| C5 | C4 | C6 | 113.1° | 109.8° |
| C5 | C4 | HC41 | 118.6° | 109.9° |
| C4 | C5 | HC51 | 114.9° | 111.0° |
| C4 | C5 | HC52 | 114.9° | 110.6° |
| C6 | C4 | HC41 | 94.2° | 109.9° |
| C4 | C6 | O7 | 127.3° | 120.0° |
| C4 | C6 | O8 | 113.8° | 120.0° |
| HC51 | C5 | HC52 | 95.6° | 110.8° |
| O7 | C6 | O8 | 118.9° | 120.0° |
| C6 | O8 | HO81 | 113.8° | 120.1° |
| C10 | S9 | O11 | 106.2° | 105.8° |
| C10 | S9 | O12 | 107.8° | 105.8° |
| S9 | C10 | C13 | 117.7° | 119.9° |
| S9 | C10 | C17 | 117.4° | 119.9° |
| O11 | S9 | O12 | 112.1° | 125.3° |
| C13 | C10 | C17 | 125.0° | 120.3° |
| C10 | C13 | C14 | 118.4° | 120.1° |
| C10 | C13 | H131 | 120.6° | 119.9° |
| C10 | C17 | C16 | 117.0° | 120.2° |
| C10 | C17 | H171 | 121.2° | 119.9° |
| C14 | C13 | H131 | 121.0° | 120.0° |
| C13 | C14 | C15 | 118.7° | 119.9° |
| C13 | C14 | H141 | 119.8° | 120.1° |
| C15 | C14 | H141 | 121.5° | 120.0° |
| C14 | C15 | C16 | 121.3° | 119.7° |
| C14 | C15 | C18 | 115.9° | 120.2° |
| C16 | C15 | C18 | 122.8° | 120.1° |
| C15 | C16 | C17 | 119.6° | 119.8° |
| C15 | C16 | H161 | 120.9° | 120.1° |
| C15 | C18 | N19 | 120.0° | 120.0° |
| C15 | C18 | O24 | 120.6° | 120.0° |
| C17 | C16 | H161 | 119.5° | 120.0° |
| C16 | C17 | H171 | 121.8° | 120.0° |
| N19 | C18 | O24 | 117.8° | 120.0° |
| C18 | N19 | C20 | 118.3° | 120.0° |
| C18 | N19 | H191 | 116.0° | 120.0° |
| C20 | N19 | H191 | 125.6° | 120.0° |
| N19 | C20 | C21 | 117.6° | 109.5° |
| N19 | C20 | C25 | 99.7° | 109.5° |
| N19 | C20 | H201 | 112.7° | 109.5° |
| C21 | C20 | C25 | 114.4° | 109.4° |
| C21 | C20 | H201 | 97.4° | 109.5° |
| C20 | C21 | C22 | 115.4° | 109.4° |
| C20 | C21 | H211 | 110.1° | 109.5° |
| C20 | C21 | H212 | 110.1° | 109.5° |
| C25 | C20 | H201 | 116.0° | 109.5° |
| C20 | C25 | O26 | 115.6° | 120.0° |
| C20 | C25 | O27 | 117.9° | 120.0° |
| C22 | C21 | H211 | 110.0° | 109.4° |
| C22 | C21 | H212 | 110.0° | 109.5° |
| C21 | C22 | C23 | 113.7° | 109.5° |
| C21 | C22 | H221 | 110.7° | 109.5° |
| C21 | C22 | H222 | 110.7° | 109.4° |
| H211 | C21 | H212 | 100.1° | 109.4° |
| C23 | C22 | H221 | 110.6° | 109.5° |
| C23 | C22 | H222 | 110.7° | 109.4° |
| C22 | C23 | O28 | 116.7° | 120.0° |
| C22 | C23 | O29 | 120.6° | 120.0° |
| H221 | C22 | H222 | 99.6° | 109.5° |
| O28 | C23 | O29 | 122.7° | 120.0° |
| C23 | O28 | H281 | 116.7° | 120.0° |
| O26 | C25 | O27 | 126.6° | 120.0° |
| C25 | O27 | H271 | 117.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | HC11 | 125.3° | 118.1° |
| C2 | C1 | C5 | HC12 | 125.3° | 118.0° |
| C2 | C1 | HC11 | HC12 | 121.6° | 124.0° |
| C1 | C2 | N3 | HC21 | 125.2° | 118.9° |
| C1 | C2 | N3 | HC22 | 125.2° | 118.9° |
| C1 | C2 | HC21 | HC22 | 122.0° | 122.3° |
| C1 | C2 | N3 | C4 | 28.6° | 23.9° |
| C1 | C2 | N3 | S9 | 137.0° | 155.8° |
| C2 | C1 | C5 | C4 | 44.7° | 35.7° |
| C2 | C1 | C5 | HC51 | 80.6° | 82.9° |
| C2 | C1 | C5 | HC52 | 170.0° | 153.8° |
| C5 | C1 | HC11 | HC12 | 121.5° | 123.8° |
| C5 | C1 | C2 | N3 | 43.7° | 37.0° |
| C5 | C1 | C2 | HC21 | 168.9° | 81.9° |
| C5 | C1 | C2 | HC22 | 81.6° | 155.8° |
| C1 | C5 | C4 | N3 | 27.5° | 22.5° |
| C1 | C5 | C4 | HC51 | 125.3° | 118.4° |
| C1 | C5 | C4 | HC52 | 125.2° | 118.2° |
| C1 | C5 | C4 | C6 | 161.5° | 141.7° |
| C1 | C5 | C4 | HC41 | 89.7° | 97.2° |
| C1 | C5 | HC51 | HC52 | 120.7° | 123.2° |
| HC11 | C1 | C2 | N3 | 168.9° | 155.1° |
| HC11 | C1 | C2 | HC21 | 65.8° | 36.2° |
| HC11 | C1 | C2 | HC22 | 43.6° | 86.1° |
| HC11 | C1 | C5 | C4 | 170.0° | 153.8° |
| HC11 | C1 | C5 | HC51 | 44.7° | 35.2° |
| HC11 | C1 | C5 | HC52 | 64.7° | 88.0° |
| HC12 | C1 | C2 | N3 | 81.6° | 81.0° |
| HC12 | C1 | C2 | HC21 | 43.6° | 160.1° |
| HC12 | C1 | C2 | HC22 | 153.1° | 37.8° |
| HC12 | C1 | C5 | C4 | 80.6° | 82.3° |
| HC12 | C1 | C5 | HC51 | 154.1° | 159.1° |
| HC12 | C1 | C5 | HC52 | 44.7° | 35.8° |
| N3 | C2 | HC21 | HC22 | 122.1° | 122.2° |
| C2 | N3 | C4 | S9 | 164.7° | 179.7° |
| C2 | N3 | C4 | C5 | 1.1° | 0.7° |
| C2 | N3 | C4 | C6 | 126.8° | 118.6° |
| C2 | N3 | C4 | HC41 | 126.2° | 120.2° |
| C2 | N3 | S9 | C10 | 74.6° | 85.3° |
| C2 | N3 | S9 | O11 | 41.8° | 162.1° |
| C2 | N3 | S9 | O12 | 168.6° | 27.4° |
| HC21 | C2 | N3 | C4 | 153.8° | 95.0° |
| HC21 | C2 | N3 | S9 | 11.8° | 85.3° |
| HC22 | C2 | N3 | C4 | 96.6° | 142.7° |
| HC22 | C2 | N3 | S9 | 97.8° | 36.9° |
| N3 | C4 | C5 | C6 | 134.0° | 119.2° |
| N3 | C4 | C5 | HC41 | 117.2° | 119.8° |
| N3 | C4 | C6 | HC41 | 113.8° | 121.3° |
| N3 | C4 | C5 | HC51 | 97.8° | 95.8° |
| N3 | C4 | C5 | HC52 | 152.8° | 140.8° |
| N3 | C4 | C6 | O7 | 41.7° | 25.1° |
| N3 | C4 | C6 | O8 | 139.2° | 154.9° |
| C4 | N3 | S9 | C10 | 89.4° | 94.4° |
| C4 | N3 | S9 | O11 | 154.2° | 18.3° |
| C4 | N3 | S9 | O12 | 27.4° | 153.0° |
| S9 | N3 | C4 | C5 | 163.7° | 179.0° |
| S9 | N3 | C4 | C6 | 68.5° | 61.7° |
| S9 | N3 | C4 | HC41 | 38.5° | 59.4° |
| N3 | S9 | C10 | O11 | 121.2° | 112.6° |
| N3 | S9 | C10 | O12 | 118.5° | 112.6° |
| N3 | S9 | O11 | O12 | 125.9° | 123.0° |
| N3 | S9 | C10 | C13 | 71.4° | 86.9° |
| N3 | S9 | C10 | C17 | 108.1° | 93.2° |
| C5 | C4 | C6 | HC41 | 123.5° | 121.0° |
| C4 | C5 | HC51 | HC52 | 120.8° | 123.3° |
| C5 | C4 | C6 | O7 | 81.0° | 92.6° |
| C5 | C4 | C6 | O8 | 98.1° | 87.5° |
| C6 | C4 | C5 | HC51 | 36.2° | 23.4° |
| C6 | C4 | C5 | HC52 | 73.2° | 100.0° |
| C4 | C6 | O7 | O8 | 179.1° | 180.0° |
| C4 | C6 | O8 | HO81 | 180.0° | 180.0° |
| HC41 | C4 | C5 | HC51 | 145.0° | 144.4° |
| HC41 | C4 | C5 | HC52 | 35.6° | 21.0° |
| HC41 | C4 | C6 | O7 | 155.4° | 146.4° |
| HC41 | C4 | C6 | O8 | 25.4° | 33.6° |
| O7 | C6 | O8 | HO81 | 0.8° | 0.0° |
| C10 | S9 | O11 | O12 | 117.5° | 123.2° |
| S9 | C10 | C13 | C17 | 179.5° | 179.9° |
| S9 | C10 | C13 | C14 | 179.8° | 180.0° |
| S9 | C10 | C13 | H131 | 0.2° | 0.1° |
| S9 | C10 | C17 | C16 | 180.0° | 179.8° |
| S9 | C10 | C17 | H171 | 0.1° | 0.0° |
| O11 | S9 | C10 | C13 | 167.4° | 160.5° |
| O11 | S9 | C10 | C17 | 13.1° | 19.4° |
| O12 | S9 | C10 | C13 | 47.1° | 25.6° |
| O12 | S9 | C10 | C17 | 133.4° | 154.3° |
| C10 | C13 | C14 | H131 | 180.0° | 179.9° |
| C10 | C13 | C14 | C15 | 0.6° | 0.1° |
| C10 | C13 | C14 | H141 | 179.5° | 180.0° |
| C13 | C10 | C17 | C16 | 0.5° | 0.3° |
| C13 | C10 | C17 | H171 | 179.4° | 179.9° |
| C17 | C10 | C13 | C14 | 0.7° | 0.1° |
| C17 | C10 | C13 | H131 | 179.2° | 180.0° |
| C10 | C17 | C16 | C15 | 0.2° | 0.6° |
| C10 | C17 | C16 | H171 | 180.0° | 179.7° |
| C10 | C17 | C16 | H161 | 179.8° | 180.0° |
| C13 | C14 | C15 | H141 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.3° |
| C13 | C14 | C15 | C18 | 179.0° | 180.0° |
| H131 | C13 | C14 | C15 | 179.4° | 180.0° |
| H131 | C13 | C14 | H141 | 0.6° | 0.1° |
| C14 | C15 | C16 | C18 | 179.3° | 179.7° |
| C14 | C15 | C16 | C17 | 0.2° | 0.6° |
| C14 | C15 | C16 | H161 | 179.8° | 180.0° |
| C14 | C15 | C18 | N19 | 168.3° | 180.0° |
| C14 | C15 | C18 | O24 | 26.7° | 0.0° |
| H141 | C14 | C15 | C16 | 179.7° | 179.7° |
| H141 | C14 | C15 | C18 | 1.0° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.4° |
| C15 | C16 | C17 | H171 | 179.7° | 179.7° |
| C16 | C15 | C18 | N19 | 12.4° | 0.3° |
| C16 | C15 | C18 | O24 | 152.7° | 179.7° |
| C18 | C15 | C16 | C17 | 179.1° | 179.7° |
| C18 | C15 | C16 | H161 | 0.9° | 0.4° |
| C15 | C18 | N19 | O24 | 165.5° | 180.0° |
| C15 | C18 | N19 | C20 | 172.8° | 180.0° |
| C15 | C18 | N19 | H191 | 7.1° | 0.0° |
| H161 | C16 | C17 | H171 | 0.3° | 0.3° |
| C18 | N19 | C20 | H191 | 179.9° | 180.0° |
| C18 | N19 | C20 | C21 | 103.1° | 150.0° |
| C18 | N19 | C20 | C25 | 132.6° | 90.0° |
| C18 | N19 | C20 | H201 | 8.9° | 30.0° |
| O24 | C18 | N19 | C20 | 7.3° | 0.0° |
| O24 | C18 | N19 | H191 | 172.6° | 179.9° |
| N19 | C20 | C21 | C25 | 116.6° | 120.0° |
| N19 | C20 | C21 | H201 | 120.5° | 120.0° |
| N19 | C20 | C25 | H201 | 121.3° | 120.0° |
| N19 | C20 | C21 | C22 | 0.3° | 60.0° |
| N19 | C20 | C21 | H211 | 125.0° | 180.0° |
| N19 | C20 | C21 | H212 | 125.5° | 60.0° |
| N19 | C20 | C25 | O26 | 151.3° | 150.0° |
| N19 | C20 | C25 | O27 | 28.1° | 30.0° |
| H191 | N19 | C20 | C21 | 76.8° | 30.0° |
| H191 | N19 | C20 | C25 | 47.5° | 90.0° |
| H191 | N19 | C20 | H201 | 171.1° | 150.1° |
| C21 | C20 | C25 | H201 | 112.2° | 120.0° |
| C20 | C21 | C22 | H211 | 125.3° | 120.0° |
| C20 | C21 | C22 | H212 | 125.3° | 120.0° |
| C20 | C21 | H211 | H212 | 115.9° | 120.1° |
| C20 | C21 | C22 | C23 | 160.9° | 180.0° |
| C20 | C21 | C22 | H221 | 73.8° | 60.0° |
| C20 | C21 | C22 | H222 | 35.7° | 60.0° |
| C21 | C20 | C25 | O26 | 82.2° | 90.0° |
| C21 | C20 | C25 | O27 | 98.4° | 90.0° |
| C25 | C20 | C21 | C22 | 116.8° | 180.0° |
| C25 | C20 | C21 | H211 | 8.4° | 60.0° |
| C25 | C20 | C21 | H212 | 117.9° | 60.0° |
| C20 | C25 | O26 | O27 | 179.4° | 180.0° |
| C20 | C25 | O27 | H271 | 180.0° | 180.0° |
| H201 | C20 | C21 | C22 | 120.2° | 60.0° |
| H201 | C20 | C21 | H211 | 114.5° | 59.9° |
| H201 | C20 | C21 | H212 | 5.1° | 180.0° |
| H201 | C20 | C25 | O26 | 30.1° | 30.0° |
| H201 | C20 | C25 | O27 | 149.4° | 150.0° |
| C22 | C21 | H211 | H212 | 115.8° | 119.9° |
| C21 | C22 | C23 | H221 | 125.2° | 120.0° |
| C21 | C22 | C23 | H222 | 125.3° | 120.0° |
| C21 | C22 | H221 | H222 | 116.6° | 120.0° |
| C21 | C22 | C23 | O28 | 68.6° | 180.0° |
| C21 | C22 | C23 | O29 | 112.1° | 0.0° |
| H211 | C21 | C22 | C23 | 35.7° | 59.9° |
| H211 | C21 | C22 | H221 | 160.9° | 180.0° |
| H211 | C21 | C22 | H222 | 89.6° | 60.0° |
| H212 | C21 | C22 | C23 | 73.7° | 60.0° |
| H212 | C21 | C22 | H221 | 51.5° | 60.0° |
| H212 | C21 | C22 | H222 | 161.0° | 179.9° |
| C23 | C22 | H221 | H222 | 116.5° | 120.0° |
| C22 | C23 | O28 | O29 | 179.3° | 180.0° |
| C22 | C23 | O28 | H281 | 180.0° | 180.0° |
| H221 | C22 | C23 | O28 | 166.1° | 60.0° |
| H221 | C22 | C23 | O29 | 13.1° | 120.0° |
| H222 | C22 | C23 | O28 | 56.7° | 60.1° |
| H222 | C22 | C23 | O29 | 122.6° | 120.0° |
| O29 | C23 | O28 | H281 | 0.8° | 0.0° |
| O26 | C25 | O27 | H271 | 0.6° | 0.0° |
