TGN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C10 | sing | 1.54Å | 1.59Å | |
| C8 | C29 | sing | 1.53Å | 1.59Å | |
| C8 | C6 | sing | 1.51Å | 1.57Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | N12 | sing | 1.49Å | 1.51Å | |
| C10 | C18 | sing | 1.57Å | 1.56Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N12 | C14 | sing | 1.47Å | 1.51Å | |
| N12 | C24 | sing | 1.49Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C18 | C21 | sing | 1.54Å | 1.57Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C21 | C24 | sing | 1.55Å | 1.56Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C24 | C26 | sing | 1.54Å | 1.58Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | C29 | sing | 1.53Å | 1.57Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C29 | O1 | sing | 1.43Å | 1.42Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| O1 | P2 | sing | 1.61Å | 1.61Å | |
| P2 | O17 | doub | 1.48Å | 1.52Å | |
| P2 | O3 | sing | 1.61Å | 1.51Å | |
| P2 | C4 | sing | 1.81Å | 1.72Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | O7 | doub | 1.21Å | 1.24Å | |
| C6 | O5 | sing | 1.34Å | 1.39Å | |
| O5 | C1 | sing | 1.45Å | 1.45Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C8 | C29 | 109.9° | 109.0° |
| C10 | C8 | C6 | 109.4° | 109.6° |
| C10 | C8 | H8 | 110.4° | 109.5° |
| C8 | C10 | N12 | 106.9° | 107.1° |
| C8 | C10 | C18 | 115.0° | 107.6° |
| C8 | C10 | H10 | 105.6° | 112.8° |
| C29 | C8 | C6 | 112.9° | 109.6° |
| C29 | C8 | H8 | 106.9° | 109.6° |
| C8 | C29 | C26 | 113.3° | 109.7° |
| C8 | C29 | O1 | 112.0° | 109.4° |
| C8 | C29 | H29 | 104.7° | 109.5° |
| C6 | C8 | H8 | 107.3° | 109.6° |
| C8 | C6 | O7 | 122.3° | 120.0° |
| C8 | C6 | O5 | 112.2° | 120.0° |
| N12 | C10 | C18 | 102.8° | 103.8° |
| N12 | C10 | H10 | 117.3° | 112.8° |
| C10 | N12 | C14 | 115.7° | 106.7° |
| C10 | N12 | C24 | 103.8° | 103.5° |
| C18 | C10 | H10 | 109.5° | 112.2° |
| C10 | C18 | C21 | 104.5° | 104.7° |
| C10 | C18 | H181 | 112.2° | 110.7° |
| C10 | C18 | H182 | 111.2° | 110.2° |
| C14 | N12 | C24 | 115.6° | 106.3° |
| N12 | C14 | H141 | 109.4° | 109.5° |
| N12 | C14 | H142 | 109.5° | 109.5° |
| N12 | C14 | H143 | 109.5° | 109.4° |
| N12 | C24 | C21 | 102.1° | 104.8° |
| N12 | C24 | C26 | 106.4° | 107.2° |
| N12 | C24 | H24 | 117.5° | 112.2° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| C21 | C18 | H181 | 112.2° | 110.4° |
| C21 | C18 | H182 | 111.1° | 110.4° |
| C18 | C21 | C24 | 105.4° | 104.9° |
| C18 | C21 | H211 | 111.7° | 110.4° |
| C18 | C21 | H212 | 110.8° | 110.3° |
| H181 | C18 | H182 | 105.7° | 110.4° |
| C24 | C21 | H211 | 111.7° | 110.4° |
| C24 | C21 | H212 | 110.8° | 110.3° |
| C21 | C24 | C26 | 114.0° | 107.8° |
| C21 | C24 | H24 | 110.5° | 112.2° |
| H211 | C21 | H212 | 106.4° | 110.4° |
| C26 | C24 | H24 | 106.5° | 112.1° |
| C24 | C26 | C29 | 111.7° | 108.9° |
| C24 | C26 | H261 | 108.2° | 109.6° |
| C24 | C26 | H262 | 108.7° | 109.6° |
| C29 | C26 | H261 | 108.3° | 109.6° |
| C29 | C26 | H262 | 108.7° | 109.6° |
| C26 | C29 | O1 | 108.7° | 109.4° |
| C26 | C29 | H29 | 108.3° | 109.4° |
| H261 | C26 | H262 | 111.2° | 109.6° |
| O1 | C29 | H29 | 109.6° | 109.4° |
| C29 | O1 | P2 | 121.5° | 106.8° |
| O1 | P2 | O17 | 107.2° | 109.5° |
| O1 | P2 | O3 | 107.3° | 109.5° |
| O1 | P2 | C4 | 103.8° | 109.4° |
| O17 | P2 | O3 | 108.3° | 109.5° |
| O17 | P2 | C4 | 114.9° | 109.5° |
| O3 | P2 | C4 | 114.7° | 109.5° |
| P2 | O3 | HO3 | 109.5° | 106.8° |
| P2 | C4 | C5 | 120.5° | 120.0° |
| P2 | C4 | C13 | 120.0° | 120.0° |
| C5 | C4 | C13 | 119.5° | 120.0° |
| C4 | C5 | C7 | 120.1° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C4 | C13 | C11 | 120.3° | 120.0° |
| C4 | C13 | H13 | 119.9° | 120.0° |
| C7 | C5 | H5 | 120.0° | 120.0° |
| C5 | C7 | C9 | 120.1° | 120.0° |
| C5 | C7 | H7 | 119.9° | 120.0° |
| C11 | C13 | H13 | 119.8° | 120.0° |
| C13 | C11 | C9 | 119.7° | 120.0° |
| C13 | C11 | H11 | 120.1° | 120.0° |
| C9 | C7 | H7 | 120.0° | 120.1° |
| C7 | C9 | C11 | 120.2° | 120.0° |
| C7 | C9 | H9 | 119.9° | 120.0° |
| C11 | C9 | H9 | 119.9° | 120.0° |
| C9 | C11 | H11 | 120.1° | 120.0° |
| O7 | C6 | O5 | 125.5° | 120.0° |
| C6 | O5 | C1 | 118.0° | 120.0° |
| O5 | C1 | H11A | 109.4° | 109.5° |
| O5 | C1 | H12 | 109.5° | 109.5° |
| O5 | C1 | H13A | 109.5° | 109.5° |
| H11A | C1 | H12 | 109.5° | 109.5° |
| H11A | C1 | H13A | 109.5° | 109.5° |
| H12 | C1 | H13A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C8 | C29 | C6 | 122.5° | 119.9° |
| C10 | C8 | C29 | H8 | 119.8° | 119.8° |
| C10 | C8 | C6 | H8 | 119.8° | 120.2° |
| C8 | C10 | N12 | C18 | 121.5° | 113.6° |
| C8 | C10 | N12 | H10 | 118.3° | 124.6° |
| C8 | C10 | C18 | H10 | 118.7° | 124.6° |
| C8 | C10 | N12 | C14 | 155.6° | 175.6° |
| C8 | C10 | N12 | C24 | 76.7° | 72.5° |
| C8 | C10 | C18 | C21 | 89.2° | 88.5° |
| C8 | C10 | C18 | H181 | 32.6° | 30.4° |
| C8 | C10 | C18 | H182 | 150.8° | 152.8° |
| C10 | C8 | C29 | C26 | 42.6° | 54.1° |
| C10 | C8 | C29 | O1 | 166.1° | 174.1° |
| C10 | C8 | C29 | H29 | 75.1° | 66.0° |
| C10 | C8 | C6 | O7 | 49.1° | 0.2° |
| C10 | C8 | C6 | O5 | 131.5° | 179.8° |
| C29 | C8 | C6 | H8 | 117.5° | 120.2° |
| C29 | C8 | C10 | N12 | 59.5° | 64.1° |
| C29 | C8 | C10 | C18 | 53.9° | 47.0° |
| C29 | C8 | C10 | H10 | 174.8° | 171.3° |
| C8 | C29 | C26 | C24 | 42.4° | 54.0° |
| C8 | C29 | C26 | O1 | 125.3° | 120.0° |
| C8 | C29 | C26 | H29 | 115.7° | 120.1° |
| C8 | C29 | C26 | H261 | 161.5° | 173.8° |
| C8 | C29 | C26 | H262 | 77.5° | 65.8° |
| C8 | C29 | O1 | H29 | 115.8° | 119.9° |
| C8 | C29 | O1 | P2 | 103.9° | 120.0° |
| C29 | C8 | C6 | O7 | 73.6° | 119.7° |
| C29 | C8 | C6 | O5 | 105.8° | 60.2° |
| C6 | C8 | C10 | N12 | 65.0° | 55.8° |
| C6 | C8 | C10 | C18 | 178.4° | 166.9° |
| C6 | C8 | C10 | H10 | 60.7° | 68.8° |
| C6 | C8 | C29 | C26 | 79.8° | 65.8° |
| C6 | C8 | C29 | O1 | 43.7° | 54.2° |
| C6 | C8 | C29 | H29 | 162.4° | 174.1° |
| C8 | C6 | O7 | O5 | 179.4° | 180.0° |
| C8 | C6 | O5 | C1 | 173.1° | 180.0° |
| H8 | C8 | C10 | N12 | 177.1° | 176.1° |
| H8 | C8 | C10 | C18 | 63.7° | 72.8° |
| H8 | C8 | C10 | H10 | 57.2° | 51.5° |
| H8 | C8 | C29 | C26 | 162.5° | 174.0° |
| H8 | C8 | C29 | O1 | 74.1° | 66.1° |
| H8 | C8 | C29 | H29 | 44.7° | 53.9° |
| H8 | C8 | C6 | O7 | 168.9° | 120.0° |
| H8 | C8 | C6 | O5 | 11.6° | 60.0° |
| N12 | C10 | C18 | H10 | 125.5° | 122.1° |
| C10 | N12 | C14 | C24 | 121.6° | 110.0° |
| C10 | N12 | C14 | H141 | 89.2° | 59.9° |
| C10 | N12 | C14 | H142 | 150.8° | 180.0° |
| C10 | N12 | C14 | H143 | 30.8° | 60.0° |
| N12 | C10 | C18 | C21 | 26.6° | 24.8° |
| N12 | C10 | C18 | H181 | 148.4° | 143.7° |
| N12 | C10 | C18 | H182 | 93.4° | 93.9° |
| C10 | N12 | C24 | C21 | 44.6° | 41.8° |
| C10 | N12 | C24 | C26 | 75.1° | 72.6° |
| C10 | N12 | C24 | H24 | 165.7° | 163.9° |
| C18 | C10 | N12 | C14 | 82.9° | 70.7° |
| C18 | C10 | N12 | C24 | 44.8° | 41.2° |
| C10 | C18 | C21 | H181 | 121.9° | 119.1° |
| C10 | C18 | C21 | H182 | 120.0° | 118.6° |
| C10 | C18 | H181 | H182 | 121.4° | 122.2° |
| C10 | C18 | C21 | C24 | 0.2° | 0.3° |
| C10 | C18 | C21 | H211 | 121.7° | 119.1° |
| C10 | C18 | C21 | H212 | 119.8° | 118.5° |
| H10 | C10 | N12 | C14 | 37.4° | 51.0° |
| H10 | C10 | N12 | C24 | 165.0° | 162.9° |
| H10 | C10 | C18 | C21 | 152.1° | 146.9° |
| H10 | C10 | C18 | H181 | 86.1° | 94.2° |
| H10 | C10 | C18 | H182 | 32.1° | 28.1° |
| N12 | C14 | H141 | H142 | 120.0° | 120.0° |
| N12 | C14 | H141 | H143 | 120.0° | 119.9° |
| N12 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | N12 | C24 | C21 | 83.1° | 70.4° |
| C14 | N12 | C24 | C26 | 157.1° | 175.2° |
| C14 | N12 | C24 | H24 | 38.0° | 51.7° |
| C24 | N12 | C14 | H141 | 149.2° | 50.0° |
| C24 | N12 | C14 | H142 | 29.3° | 70.0° |
| C24 | N12 | C14 | H143 | 90.8° | 169.9° |
| N12 | C24 | C21 | C18 | 26.8° | 25.4° |
| N12 | C24 | C21 | C26 | 114.4° | 114.0° |
| N12 | C24 | C21 | H24 | 125.8° | 122.0° |
| N12 | C24 | C21 | H211 | 148.3° | 144.3° |
| N12 | C24 | C21 | H212 | 93.2° | 93.4° |
| N12 | C24 | C26 | H24 | 126.1° | 123.6° |
| N12 | C24 | C26 | C29 | 58.1° | 64.1° |
| N12 | C24 | C26 | H261 | 177.2° | 176.1° |
| N12 | C24 | C26 | H262 | 61.9° | 55.7° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| C21 | C18 | H181 | H182 | 121.3° | 122.3° |
| C18 | C21 | C24 | H211 | 121.5° | 118.9° |
| C18 | C21 | C24 | H212 | 120.0° | 118.8° |
| C18 | C21 | H211 | H212 | 121.1° | 122.3° |
| C18 | C21 | C24 | C26 | 87.6° | 88.6° |
| C18 | C21 | C24 | H24 | 152.6° | 147.5° |
| H181 | C18 | C21 | C24 | 121.6° | 118.8° |
| H181 | C18 | C21 | H211 | 0.1° | 0.0° |
| H181 | C18 | C21 | H212 | 118.4° | 122.4° |
| H182 | C18 | C21 | C24 | 120.2° | 118.8° |
| H182 | C18 | C21 | H211 | 118.3° | 122.3° |
| H182 | C18 | C21 | H212 | 0.2° | 0.0° |
| C24 | C21 | H211 | H212 | 121.1° | 122.3° |
| C21 | C24 | C26 | H24 | 122.1° | 124.0° |
| C21 | C24 | C26 | C29 | 53.7° | 48.3° |
| C21 | C24 | C26 | H261 | 65.4° | 71.6° |
| C21 | C24 | C26 | H262 | 173.7° | 168.1° |
| H211 | C21 | C24 | C26 | 34.0° | 30.3° |
| H211 | C21 | C24 | H24 | 85.8° | 93.7° |
| H212 | C21 | C24 | C26 | 152.5° | 152.6° |
| H212 | C21 | C24 | H24 | 32.6° | 28.6° |
| C24 | C26 | C29 | H261 | 119.0° | 119.8° |
| C24 | C26 | C29 | H262 | 120.0° | 119.8° |
| C24 | C26 | H261 | H262 | 119.4° | 120.3° |
| C24 | C26 | C29 | O1 | 167.7° | 174.0° |
| C24 | C26 | C29 | H29 | 73.2° | 66.1° |
| H24 | C24 | C26 | C29 | 175.8° | 172.3° |
| H24 | C24 | C26 | H261 | 56.7° | 52.4° |
| H24 | C24 | C26 | H262 | 64.2° | 67.9° |
| C29 | C26 | H261 | H262 | 119.4° | 120.3° |
| C26 | C29 | O1 | H29 | 118.2° | 119.9° |
| C26 | C29 | O1 | P2 | 130.1° | 119.8° |
| H261 | C26 | C29 | O1 | 73.2° | 66.1° |
| H261 | C26 | C29 | H29 | 45.8° | 53.7° |
| H262 | C26 | C29 | O1 | 47.7° | 54.2° |
| H262 | C26 | C29 | H29 | 166.8° | 174.1° |
| C29 | O1 | P2 | O17 | 38.5° | 55.0° |
| C29 | O1 | P2 | O3 | 154.7° | 65.0° |
| C29 | O1 | P2 | C4 | 83.5° | 175.0° |
| H29 | C29 | O1 | P2 | 11.9° | 0.1° |
| O1 | P2 | O17 | O3 | 115.4° | 120.0° |
| O1 | P2 | O17 | C4 | 114.8° | 120.0° |
| O1 | P2 | O3 | C4 | 114.7° | 120.0° |
| O1 | P2 | O3 | HO3 | 20.8° | 60.0° |
| O1 | P2 | C4 | C5 | 58.5° | 4.7° |
| O1 | P2 | C4 | C13 | 122.6° | 175.0° |
| O17 | P2 | O3 | C4 | 129.9° | 120.0° |
| O17 | P2 | O3 | HO3 | 136.2° | 180.0° |
| O17 | P2 | C4 | C5 | 175.2° | 115.3° |
| O17 | P2 | C4 | C13 | 5.9° | 65.0° |
| O3 | P2 | C4 | C5 | 58.2° | 124.7° |
| O3 | P2 | C4 | C13 | 120.7° | 55.0° |
| C4 | P2 | O3 | HO3 | 93.9° | 60.0° |
| P2 | C4 | C5 | C13 | 178.9° | 179.7° |
| P2 | C4 | C5 | C7 | 179.5° | 179.8° |
| P2 | C4 | C5 | H5 | 0.5° | 0.3° |
| P2 | C4 | C13 | C11 | 179.4° | 180.0° |
| P2 | C4 | C13 | H13 | 0.5° | 0.1° |
| C4 | C5 | C7 | H5 | 180.0° | 179.5° |
| C5 | C4 | C13 | C11 | 0.5° | 0.3° |
| C5 | C4 | C13 | H13 | 179.4° | 179.8° |
| C4 | C5 | C7 | C9 | 0.8° | 0.5° |
| C4 | C5 | C7 | H7 | 179.2° | 179.7° |
| C13 | C4 | C5 | C7 | 0.6° | 0.5° |
| C13 | C4 | C5 | H5 | 179.4° | 179.9° |
| C4 | C13 | C11 | H13 | 180.0° | 179.9° |
| C4 | C13 | C11 | C9 | 0.7° | 0.0° |
| C4 | C13 | C11 | H11 | 179.3° | 179.9° |
| C5 | C7 | C9 | H7 | 180.0° | 179.8° |
| C5 | C7 | C9 | C11 | 0.9° | 0.2° |
| C5 | C7 | C9 | H9 | 179.1° | 179.8° |
| H5 | C5 | C7 | C9 | 179.2° | 180.0° |
| H5 | C5 | C7 | H7 | 0.8° | 0.2° |
| C13 | C11 | C9 | C7 | 0.9° | 0.0° |
| C13 | C11 | C9 | H11 | 180.0° | 179.9° |
| C13 | C11 | C9 | H9 | 179.2° | 180.0° |
| H13 | C13 | C11 | C9 | 179.3° | 179.9° |
| H13 | C13 | C11 | H11 | 0.7° | 0.0° |
| C7 | C9 | C11 | H9 | 180.0° | 180.0° |
| C7 | C9 | C11 | H11 | 179.1° | 179.9° |
| H7 | C7 | C9 | C11 | 179.1° | 180.0° |
| H7 | C7 | C9 | H9 | 0.9° | 0.0° |
| H9 | C9 | C11 | H11 | 0.9° | 0.1° |
| O7 | C6 | O5 | C1 | 7.5° | 0.0° |
| C6 | O5 | C1 | H11A | 104.0° | 60.0° |
| C6 | O5 | C1 | H12 | 16.0° | 60.0° |
| C6 | O5 | C1 | H13A | 136.0° | 180.0° |
| O5 | C1 | H11A | H12 | 120.0° | 120.0° |
| O5 | C1 | H11A | H13A | 120.0° | 120.0° |
| O5 | C1 | H12 | H13A | 120.0° | 120.0° |
| H11A | C1 | H12 | H13A | 120.0° | 120.0° |
