5HR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.44Å | Aromatic |
| O10 | P4 | doub | 1.48Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C20 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C1 | sing | 1.51Å | 1.57Å | |
| N1 | C1 | sing | 1.47Å | 1.50Å | |
| N6 | C3 | sing | 1.47Å | 1.49Å | |
| P4 | C3 | sing | 1.82Å | 1.95Å | |
| P4 | O8 | sing | 1.61Å | 1.50Å | |
| P4 | O9 | sing | 1.61Å | 1.55Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| O8 | H2 | sing | 0.97Å | 0.95Å | |
| O9 | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| N6 | H62 | sing | 1.01Å | 1.00Å | |
| N6 | H61 | sing | 1.01Å | 1.00Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C23 | C22 | H221 | 120.0° | 120.0° |
| C22 | C23 | H231 | 120.2° | 120.1° |
| C22 | C21 | C20 | 120.9° | 120.0° |
| C22 | C21 | H211 | 119.5° | 120.0° |
| C21 | C22 | H221 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.1° | 120.0° |
| C23 | C24 | H241 | 120.0° | 120.0° |
| C24 | C23 | H231 | 120.2° | 119.9° |
| C21 | C20 | C25 | 118.8° | 120.0° |
| C21 | C20 | C1 | 123.1° | 120.0° |
| C20 | C21 | H211 | 119.5° | 119.9° |
| C24 | C25 | C20 | 120.6° | 120.0° |
| C25 | C24 | H241 | 120.0° | 120.0° |
| C24 | C25 | H251 | 119.7° | 120.0° |
| O10 | P4 | C3 | 108.6° | 109.5° |
| O10 | P4 | O8 | 113.1° | 109.5° |
| O10 | P4 | O9 | 111.8° | 109.5° |
| N1 | C2 | C3 | 111.1° | 109.5° |
| C2 | N1 | C1 | 113.2° | 111.0° |
| C2 | N1 | H11 | 108.5° | 111.0° |
| N1 | C2 | H22 | 109.1° | 109.4° |
| N1 | C2 | H21 | 109.1° | 109.5° |
| C2 | C3 | N6 | 109.9° | 109.5° |
| C2 | C3 | P4 | 111.1° | 109.5° |
| C2 | C3 | H31 | 109.7° | 109.4° |
| C3 | C2 | H22 | 109.0° | 109.5° |
| C3 | C2 | H21 | 109.0° | 109.5° |
| C25 | C20 | C1 | 118.1° | 120.0° |
| C20 | C25 | H251 | 119.7° | 120.0° |
| C20 | C1 | N1 | 113.0° | 109.5° |
| C20 | C1 | H12 | 108.6° | 109.5° |
| C20 | C1 | H13 | 108.6° | 109.5° |
| C1 | N1 | H11 | 108.5° | 111.0° |
| N1 | C1 | H12 | 108.6° | 109.5° |
| N1 | C1 | H13 | 108.6° | 109.5° |
| N6 | C3 | P4 | 110.1° | 109.5° |
| N6 | C3 | H31 | 110.4° | 109.5° |
| C3 | N6 | H62 | 109.5° | 111.0° |
| C3 | N6 | H61 | 109.5° | 111.0° |
| C3 | P4 | O8 | 106.5° | 109.5° |
| C3 | P4 | O9 | 103.4° | 109.5° |
| P4 | C3 | H31 | 105.4° | 109.5° |
| O8 | P4 | O9 | 112.7° | 109.5° |
| P4 | O8 | H2 | 109.5° | 114.0° |
| P4 | O9 | H3 | 109.5° | 114.0° |
| H62 | N6 | H61 | 109.5° | 111.0° |
| H22 | C2 | H21 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H221 | 180.0° | 179.9° |
| C22 | C23 | C24 | H231 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 0.4° | 0.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.6° |
| C23 | C22 | C21 | H211 | 179.6° | 180.0° |
| C22 | C23 | C24 | H241 | 179.7° | 180.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.3° |
| C22 | C21 | C20 | H211 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.0° | 0.0° |
| C22 | C21 | C20 | C1 | 179.9° | 179.7° |
| C21 | C22 | C23 | H231 | 179.5° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.4° |
| C23 | C24 | C25 | C20 | 0.1° | 0.6° |
| C24 | C23 | C22 | H221 | 179.5° | 179.8° |
| C23 | C24 | C25 | H251 | 179.9° | 179.4° |
| C21 | C20 | C25 | C24 | 0.3° | 0.3° |
| C21 | C20 | C25 | C1 | 179.9° | 179.7° |
| C21 | C20 | C1 | N1 | 52.9° | 90.3° |
| C20 | C21 | C22 | H221 | 179.6° | 179.9° |
| C21 | C20 | C1 | H12 | 67.6° | 149.7° |
| C21 | C20 | C1 | H13 | 173.4° | 29.7° |
| C21 | C20 | C25 | H251 | 179.7° | 179.7° |
| C24 | C25 | C20 | H251 | 180.0° | 180.0° |
| C24 | C25 | C20 | C1 | 179.8° | 180.0° |
| C25 | C24 | C23 | H231 | 179.7° | 179.7° |
| O10 | P4 | C3 | C2 | 66.5° | 55.0° |
| O10 | P4 | C3 | N6 | 55.5° | 65.0° |
| O10 | P4 | C3 | O8 | 122.1° | 120.0° |
| O10 | P4 | C3 | O9 | 118.9° | 120.0° |
| O10 | P4 | O8 | O9 | 128.1° | 120.0° |
| O10 | P4 | O8 | H2 | 0.0° | 60.1° |
| O10 | P4 | O9 | H3 | 0.0° | 180.0° |
| O10 | P4 | C3 | H31 | 174.6° | 175.0° |
| N1 | C2 | C3 | H22 | 120.2° | 119.9° |
| N1 | C2 | C3 | H21 | 120.3° | 120.0° |
| C2 | N1 | C1 | C20 | 88.6° | 180.0° |
| C2 | N1 | C1 | H11 | 120.6° | 124.0° |
| N1 | C2 | C3 | N6 | 157.4° | 60.0° |
| N1 | C2 | C3 | P4 | 80.4° | 60.0° |
| N1 | C2 | C3 | H31 | 35.8° | 180.0° |
| N1 | C2 | H22 | H21 | 119.3° | 120.0° |
| C2 | N1 | C1 | H12 | 31.9° | 60.0° |
| C2 | N1 | C1 | H13 | 150.8° | 60.0° |
| C3 | C2 | N1 | C1 | 92.5° | 180.0° |
| C2 | C3 | N6 | P4 | 122.8° | 120.0° |
| C2 | C3 | N6 | H31 | 121.2° | 120.0° |
| C2 | C3 | P4 | H31 | 118.8° | 119.9° |
| C2 | C3 | P4 | O8 | 55.6° | 65.0° |
| C2 | C3 | P4 | O9 | 174.6° | 175.0° |
| C3 | C2 | N1 | H11 | 147.0° | 56.0° |
| C2 | C3 | N6 | H62 | 180.0° | 176.0° |
| C2 | C3 | N6 | H61 | 60.0° | 60.0° |
| C3 | C2 | H22 | H21 | 119.2° | 120.1° |
| C25 | C20 | C1 | N1 | 127.1° | 90.0° |
| C25 | C20 | C21 | H211 | 180.0° | 180.0° |
| C20 | C25 | C24 | H241 | 179.9° | 180.0° |
| C25 | C20 | C1 | H12 | 112.4° | 30.0° |
| C25 | C20 | C1 | H13 | 6.5° | 150.0° |
| C20 | C1 | N1 | H12 | 120.5° | 120.0° |
| C20 | C1 | N1 | H13 | 120.5° | 120.0° |
| C20 | C1 | N1 | H11 | 31.9° | 56.0° |
| C1 | C20 | C21 | H211 | 0.1° | 0.3° |
| C20 | C1 | H12 | H13 | 118.4° | 120.0° |
| C1 | C20 | C25 | H251 | 0.2° | 0.0° |
| C1 | N1 | C2 | H22 | 147.3° | 60.0° |
| C1 | N1 | C2 | H21 | 27.8° | 60.0° |
| N1 | C1 | H12 | H13 | 118.4° | 120.0° |
| N6 | C3 | P4 | H31 | 119.1° | 120.0° |
| N6 | C3 | P4 | O8 | 177.6° | 175.0° |
| N6 | C3 | P4 | O9 | 63.4° | 55.0° |
| C3 | N6 | H62 | H61 | 120.0° | 124.0° |
| N6 | C3 | C2 | H22 | 82.3° | 59.9° |
| N6 | C3 | C2 | H21 | 37.1° | 180.0° |
| C3 | P4 | O8 | O9 | 112.7° | 120.0° |
| C3 | P4 | O8 | H2 | 119.2° | 179.9° |
| C3 | P4 | O9 | H3 | 116.6° | 60.0° |
| P4 | C3 | N6 | H62 | 57.2° | 64.0° |
| P4 | C3 | N6 | H61 | 62.7° | 60.0° |
| P4 | C3 | C2 | H22 | 39.8° | 179.9° |
| P4 | C3 | C2 | H21 | 159.3° | 60.0° |
| O8 | P4 | O9 | H3 | 128.8° | 60.0° |
| O8 | P4 | C3 | H31 | 63.3° | 55.0° |
| O9 | P4 | O8 | H2 | 128.1° | 60.0° |
| O9 | P4 | C3 | H31 | 55.8° | 65.0° |
| H11 | N1 | C2 | H22 | 26.8° | 63.9° |
| H11 | N1 | C2 | H21 | 92.8° | 176.0° |
| H11 | N1 | C1 | H12 | 152.4° | 176.0° |
| H11 | N1 | C1 | H13 | 88.6° | 64.0° |
| H211 | C21 | C22 | H221 | 0.4° | 0.0° |
| H221 | C22 | C23 | H231 | 0.5° | 0.0° |
| H241 | C24 | C25 | H251 | 0.1° | 0.0° |
| H241 | C24 | C23 | H231 | 0.3° | 0.3° |
| H31 | C3 | N6 | H62 | 58.8° | 56.0° |
| H31 | C3 | N6 | H61 | 178.8° | 180.0° |
| H31 | C3 | C2 | H22 | 156.0° | 60.1° |
| H31 | C3 | C2 | H21 | 84.5° | 60.0° |
