IBR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C' | O' | doub | 1.21Å | 1.21Å | |
| C' | C2' | sing | 1.47Å | 1.38Å | |
| C' | H' | sing | 1.08Å | 1.10Å | |
| C1' | C2' | doub | 1.40Å | 1.37Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.41Å | Aromatic |
| C1' | C2 | sing | 1.51Å | 1.53Å | |
| C2' | C3' | sing | 1.40Å | 1.40Å | Aromatic |
| C3' | C4' | doub | 1.38Å | 1.40Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.39Å | 1.40Å | Aromatic |
| C4' | N | sing | 1.40Å | 1.41Å | |
| C5' | C6' | doub | 1.38Å | 1.40Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| N | HN1 | sing | 0.97Å | 1.02Å | |
| N | HN2 | sing | 0.97Å | 1.02Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | O11 | sing | 1.34Å | 1.40Å | |
| C1 | O12 | doub | 1.21Å | 1.26Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| O11 | C2E | sing | 1.45Å | 1.45Å | |
| C1E | C2E | sing | 1.53Å | 1.54Å | |
| C1E | BR | sing | 1.96Å | 1.97Å | |
| C1E | HE11 | sing | 1.09Å | 1.12Å | |
| C1E | HE12 | sing | 1.09Å | 1.12Å | |
| C2E | HE21 | sing | 1.09Å | 1.12Å | |
| C2E | HE22 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O' | C' | C2' | 119.8° | 120.0° |
| O' | C' | H' | 113.7° | 120.1° |
| C2' | C' | H' | 126.4° | 120.0° |
| C' | C2' | C1' | 117.6° | 120.1° |
| C' | C2' | C3' | 120.8° | 120.1° |
| C2' | C1' | C6' | 119.9° | 119.9° |
| C2' | C1' | C2 | 117.4° | 120.0° |
| C1' | C2' | C3' | 120.6° | 119.8° |
| C6' | C1' | C2 | 122.2° | 120.0° |
| C1' | C6' | C5' | 119.7° | 120.3° |
| C1' | C6' | H6' | 120.6° | 119.9° |
| C1' | C2 | C1 | 113.7° | 109.5° |
| C1' | C2 | H21 | 110.6° | 109.5° |
| C1' | C2 | H22 | 110.7° | 109.5° |
| C2' | C3' | C4' | 119.9° | 119.7° |
| C2' | C3' | H3' | 120.3° | 120.1° |
| C4' | C3' | H3' | 119.8° | 120.1° |
| C3' | C4' | C5' | 119.7° | 120.0° |
| C3' | C4' | N | 120.1° | 120.0° |
| C5' | C4' | N | 120.3° | 120.0° |
| C4' | C5' | C6' | 119.9° | 120.3° |
| C4' | C5' | H5' | 120.2° | 119.9° |
| C4' | N | HN1 | 120.1° | 120.0° |
| C4' | N | HN2 | 108.4° | 120.0° |
| C6' | C5' | H5' | 119.9° | 119.8° |
| C5' | C6' | H6' | 119.7° | 119.9° |
| HN1 | N | HN2 | 108.3° | 119.9° |
| C2 | C1 | O11 | 121.5° | 120.0° |
| C2 | C1 | O12 | 119.7° | 120.1° |
| C1 | C2 | H21 | 110.6° | 109.5° |
| C1 | C2 | H22 | 110.7° | 109.4° |
| O11 | C1 | O12 | 118.7° | 119.9° |
| C1 | O11 | C2E | 116.5° | 120.0° |
| H21 | C2 | H22 | 99.7° | 109.5° |
| O11 | C2E | C1E | 109.3° | 109.4° |
| O11 | C2E | HE21 | 112.3° | 109.5° |
| O11 | C2E | HE22 | 112.3° | 109.5° |
| C2E | C1E | BR | 112.0° | 109.5° |
| C2E | C1E | HE11 | 111.3° | 109.4° |
| C2E | C1E | HE12 | 111.3° | 109.5° |
| C1E | C2E | HE21 | 112.2° | 109.5° |
| C1E | C2E | HE22 | 112.2° | 109.4° |
| BR | C1E | HE11 | 111.3° | 109.4° |
| BR | C1E | HE12 | 111.3° | 109.5° |
| HE11 | C1E | HE12 | 99.1° | 109.5° |
| HE21 | C2E | HE22 | 98.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O' | C' | C2' | H' | 180.0° | 180.0° |
| O' | C' | C2' | C1' | 87.3° | 180.0° |
| O' | C' | C2' | C3' | 81.8° | 0.2° |
| C' | C2' | C1' | C3' | 169.1° | 179.8° |
| C' | C2' | C1' | C6' | 176.5° | 180.0° |
| C' | C2' | C1' | C2 | 12.0° | 0.0° |
| C' | C2' | C3' | C4' | 174.6° | 179.7° |
| C' | C2' | C3' | H3' | 5.4° | 0.2° |
| H' | C' | C2' | C1' | 92.7° | 0.0° |
| H' | C' | C2' | C3' | 98.2° | 179.8° |
| C2' | C1' | C6' | C2 | 171.1° | 180.0° |
| C1' | C2' | C3' | C4' | 5.8° | 0.5° |
| C1' | C2' | C3' | H3' | 174.2° | 180.0° |
| C2' | C1' | C6' | C5' | 4.6° | 0.0° |
| C2' | C1' | C6' | H6' | 175.5° | 180.0° |
| C2' | C1' | C2 | C1 | 144.9° | 90.0° |
| C2' | C1' | C2 | H21 | 89.9° | 30.0° |
| C2' | C1' | C2 | H22 | 19.6° | 150.0° |
| C6' | C1' | C2' | C3' | 7.4° | 0.2° |
| C1' | C6' | C5' | C4' | 0.2° | 0.0° |
| C1' | C6' | C5' | H6' | 179.9° | 180.0° |
| C1' | C6' | C5' | H5' | 179.8° | 179.9° |
| C6' | C1' | C2 | C1 | 26.4° | 90.0° |
| C6' | C1' | C2 | H21 | 98.8° | 150.0° |
| C6' | C1' | C2 | H22 | 151.7° | 30.0° |
| C2 | C1' | C2' | C3' | 178.9° | 179.8° |
| C2 | C1' | C6' | C5' | 175.6° | 180.0° |
| C2 | C1' | C6' | H6' | 4.4° | 0.0° |
| C1' | C2 | C1 | H21 | 125.2° | 120.1° |
| C1' | C2 | C1 | H22 | 125.3° | 120.0° |
| C1' | C2 | C1 | O11 | 31.3° | 180.0° |
| C1' | C2 | C1 | O12 | 150.5° | 0.0° |
| C1' | C2 | H21 | H22 | 116.5° | 120.0° |
| C2' | C3' | C4' | H3' | 180.0° | 179.6° |
| C2' | C3' | C4' | C5' | 1.3° | 0.5° |
| C2' | C3' | C4' | N | 177.8° | 179.7° |
| C3' | C4' | C5' | N | 179.2° | 179.8° |
| C3' | C4' | C5' | C6' | 1.4° | 0.3° |
| C3' | C4' | C5' | H5' | 178.6° | 179.9° |
| C3' | C4' | N | HN1 | 180.0° | 179.7° |
| C3' | C4' | N | HN2 | 54.8° | 0.4° |
| H3' | C3' | C4' | C5' | 178.6° | 179.9° |
| H3' | C3' | C4' | N | 2.2° | 0.2° |
| C4' | C5' | C6' | H5' | 180.0° | 179.9° |
| C4' | C5' | C6' | H6' | 179.9° | 180.0° |
| C5' | C4' | N | HN1 | 0.9° | 0.1° |
| C5' | C4' | N | HN2 | 126.1° | 179.8° |
| N | C4' | C5' | C6' | 179.5° | 180.0° |
| N | C4' | C5' | H5' | 0.5° | 0.1° |
| C4' | N | HN1 | HN2 | 125.2° | 179.9° |
| H5' | C5' | C6' | H6' | 0.1° | 0.1° |
| C2 | C1 | O11 | O12 | 178.2° | 180.0° |
| C1 | C2 | H21 | H22 | 116.6° | 120.0° |
| C2 | C1 | O11 | C2E | 122.0° | 179.9° |
| O11 | C1 | C2 | H21 | 156.5° | 60.0° |
| O11 | C1 | C2 | H22 | 94.0° | 60.0° |
| C1 | O11 | C2E | C1E | 145.9° | 180.0° |
| C1 | O11 | C2E | HE21 | 20.7° | 60.0° |
| C1 | O11 | C2E | HE22 | 88.8° | 60.0° |
| O12 | C1 | C2 | H21 | 25.2° | 120.0° |
| O12 | C1 | C2 | H22 | 84.3° | 120.0° |
| O12 | C1 | O11 | C2E | 59.7° | 0.0° |
| O11 | C2E | C1E | HE21 | 125.3° | 120.0° |
| O11 | C2E | C1E | HE22 | 125.3° | 120.0° |
| O11 | C2E | C1E | BR | 102.0° | 60.0° |
| O11 | C2E | C1E | HE11 | 23.3° | 180.0° |
| O11 | C2E | C1E | HE12 | 132.7° | 60.0° |
| O11 | C2E | HE21 | HE22 | 118.2° | 120.0° |
| C2E | C1E | BR | HE11 | 125.3° | 120.0° |
| C2E | C1E | BR | HE12 | 125.3° | 120.0° |
| C2E | C1E | HE11 | HE12 | 117.1° | 120.0° |
| C1E | C2E | HE21 | HE22 | 118.1° | 120.0° |
| BR | C1E | HE11 | HE12 | 117.1° | 120.0° |
| BR | C1E | C2E | HE21 | 132.7° | 60.0° |
| BR | C1E | C2E | HE22 | 23.3° | 180.0° |
| HE11 | C1E | C2E | HE21 | 102.0° | 60.0° |
| HE11 | C1E | C2E | HE22 | 148.6° | 60.0° |
| HE12 | C1E | C2E | HE21 | 7.4° | 180.0° |
| HE12 | C1E | C2E | HE22 | 102.0° | 60.0° |
