BRR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C6 | C11 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C11 | O12 | doub | 1.21Å | 1.23Å | |
| C11 | O13 | sing | 1.34Å | 1.23Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| C5 | N3 | sing | 1.47Å | 1.45Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| N3 | C2 | sing | 1.35Å | 1.31Å | |
| N3 | O4 | sing | 1.42Å | 1.38Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | H101 | 112.0° | 109.5° |
| C9 | C10 | H102 | 111.2° | 109.4° |
| C9 | C10 | H103 | 111.2° | 109.5° |
| C10 | C9 | C8 | 112.1° | 109.5° |
| C10 | C9 | H91 | 111.3° | 109.5° |
| C10 | C9 | H92 | 111.3° | 109.4° |
| H101 | C10 | H102 | 111.2° | 109.4° |
| H101 | C10 | H103 | 111.3° | 109.5° |
| H102 | C10 | H103 | 99.2° | 109.4° |
| C8 | C9 | H91 | 111.2° | 109.4° |
| C8 | C9 | H92 | 111.2° | 109.5° |
| C9 | C8 | C7 | 110.1° | 109.5° |
| C9 | C8 | H81 | 112.0° | 109.5° |
| C9 | C8 | H82 | 112.0° | 109.5° |
| H91 | C9 | H92 | 99.1° | 109.5° |
| C7 | C8 | H81 | 112.0° | 109.4° |
| C7 | C8 | H82 | 112.0° | 109.4° |
| C8 | C7 | C6 | 111.7° | 109.6° |
| C8 | C7 | H71 | 111.4° | 109.4° |
| C8 | C7 | H72 | 111.4° | 109.5° |
| H81 | C8 | H82 | 98.5° | 109.5° |
| C6 | C7 | H71 | 111.4° | 109.5° |
| C6 | C7 | H72 | 111.4° | 109.4° |
| C7 | C6 | C11 | 108.9° | 109.5° |
| C7 | C6 | C5 | 109.3° | 109.5° |
| C7 | C6 | H6 | 109.5° | 109.5° |
| H71 | C7 | H72 | 98.9° | 109.5° |
| C11 | C6 | C5 | 108.0° | 109.5° |
| C11 | C6 | H6 | 110.7° | 109.5° |
| C6 | C11 | O12 | 119.4° | 120.0° |
| C6 | C11 | O13 | 120.1° | 120.0° |
| C5 | C6 | H6 | 110.4° | 109.4° |
| C6 | C5 | N3 | 107.8° | 109.5° |
| C6 | C5 | H51 | 112.8° | 109.5° |
| C6 | C5 | H52 | 112.8° | 109.5° |
| O12 | C11 | O13 | 120.5° | 119.9° |
| C11 | O13 | H13 | 120.1° | 120.1° |
| N3 | C5 | H51 | 112.9° | 109.4° |
| N3 | C5 | H52 | 112.8° | 109.5° |
| C5 | N3 | C2 | 120.2° | 120.0° |
| C5 | N3 | O4 | 126.4° | 120.0° |
| H51 | C5 | H52 | 97.6° | 109.5° |
| C2 | N3 | O4 | 113.4° | 120.0° |
| N3 | C2 | O1 | 120.4° | 120.0° |
| N3 | C2 | H2 | 123.3° | 120.0° |
| N3 | O4 | HO4 | 126.4° | 106.8° |
| O1 | C2 | H2 | 116.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | H101 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H103 | 125.3° | 120.1° |
| C9 | C10 | H102 | H103 | 117.1° | 120.0° |
| C10 | C9 | C8 | H91 | 125.3° | 120.0° |
| C10 | C9 | C8 | H92 | 125.3° | 120.0° |
| C10 | C9 | H91 | H92 | 117.2° | 120.0° |
| C10 | C9 | C8 | C7 | 164.0° | 180.0° |
| C10 | C9 | C8 | H81 | 38.8° | 60.0° |
| C10 | C9 | C8 | H82 | 70.7° | 60.0° |
| H101 | C10 | H102 | H103 | 117.2° | 120.0° |
| H101 | C10 | C9 | C8 | 180.0° | 179.9° |
| H101 | C10 | C9 | H91 | 54.7° | 60.0° |
| H101 | C10 | C9 | H92 | 54.8° | 60.0° |
| H102 | C10 | C9 | C8 | 54.8° | 60.0° |
| H102 | C10 | C9 | H91 | 70.5° | 60.0° |
| H102 | C10 | C9 | H92 | 179.9° | 180.0° |
| H103 | C10 | C9 | C8 | 54.7° | 60.0° |
| H103 | C10 | C9 | H91 | 180.0° | 179.9° |
| H103 | C10 | C9 | H92 | 70.5° | 60.1° |
| C8 | C9 | H91 | H92 | 117.1° | 120.0° |
| C9 | C8 | C7 | H81 | 125.3° | 120.0° |
| C9 | C8 | C7 | H82 | 125.2° | 120.1° |
| C9 | C8 | H81 | H82 | 117.9° | 120.1° |
| C9 | C8 | C7 | C6 | 142.1° | 180.0° |
| C9 | C8 | C7 | H71 | 92.6° | 60.0° |
| C9 | C8 | C7 | H72 | 16.8° | 60.0° |
| H91 | C9 | C8 | C7 | 70.7° | 60.0° |
| H91 | C9 | C8 | H81 | 164.1° | 180.0° |
| H91 | C9 | C8 | H82 | 54.6° | 60.0° |
| H92 | C9 | C8 | C7 | 38.7° | 60.0° |
| H92 | C9 | C8 | H81 | 86.5° | 60.0° |
| H92 | C9 | C8 | H82 | 164.0° | 180.0° |
| C7 | C8 | H81 | H82 | 117.9° | 119.9° |
| C8 | C7 | C6 | H71 | 125.3° | 120.0° |
| C8 | C7 | C6 | H72 | 125.3° | 120.0° |
| C8 | C7 | H71 | H72 | 117.3° | 120.0° |
| C8 | C7 | C6 | C11 | 70.0° | 60.0° |
| C8 | C7 | C6 | C5 | 172.2° | 180.0° |
| C8 | C7 | C6 | H6 | 51.3° | 60.0° |
| H81 | C8 | C7 | C6 | 16.9° | 60.0° |
| H81 | C8 | C7 | H71 | 142.2° | 180.0° |
| H81 | C8 | C7 | H72 | 108.4° | 60.0° |
| H82 | C8 | C7 | C6 | 92.6° | 59.9° |
| H82 | C8 | C7 | H71 | 32.7° | 60.1° |
| H82 | C8 | C7 | H72 | 142.1° | 180.0° |
| C6 | C7 | H71 | H72 | 117.3° | 120.0° |
| C7 | C6 | C11 | C5 | 118.6° | 120.0° |
| C7 | C6 | C11 | H6 | 120.5° | 120.0° |
| C7 | C6 | C5 | H6 | 120.5° | 120.0° |
| C7 | C6 | C11 | O12 | 61.4° | 0.0° |
| C7 | C6 | C11 | O13 | 118.3° | 179.9° |
| C7 | C6 | C5 | N3 | 66.6° | 180.0° |
| C7 | C6 | C5 | H51 | 168.2° | 60.0° |
| C7 | C6 | C5 | H52 | 58.7° | 60.0° |
| H71 | C7 | C6 | C11 | 55.3° | 60.0° |
| H71 | C7 | C6 | C5 | 62.5° | 60.0° |
| H71 | C7 | C6 | H6 | 176.5° | 180.0° |
| H72 | C7 | C6 | C11 | 164.7° | 180.0° |
| H72 | C7 | C6 | C5 | 47.0° | 60.0° |
| H72 | C7 | C6 | H6 | 74.0° | 60.0° |
| C11 | C6 | C5 | H6 | 121.2° | 120.0° |
| C6 | C11 | O12 | O13 | 179.7° | 179.9° |
| C6 | C11 | O13 | H13 | 180.0° | 180.0° |
| C11 | C6 | C5 | N3 | 175.1° | 60.0° |
| C11 | C6 | C5 | H51 | 49.8° | 60.0° |
| C11 | C6 | C5 | H52 | 59.7° | 180.0° |
| C5 | C6 | C11 | O12 | 57.2° | 120.1° |
| C5 | C6 | C11 | O13 | 123.1° | 60.0° |
| C6 | C5 | N3 | H51 | 125.3° | 120.0° |
| C6 | C5 | N3 | H52 | 125.2° | 120.0° |
| C6 | C5 | H51 | H52 | 118.8° | 120.0° |
| C6 | C5 | N3 | C2 | 98.0° | 90.0° |
| C6 | C5 | N3 | O4 | 79.9° | 90.0° |
| H6 | C6 | C11 | O12 | 178.1° | 120.0° |
| H6 | C6 | C11 | O13 | 2.1° | 59.9° |
| H6 | C6 | C5 | N3 | 53.9° | 60.0° |
| H6 | C6 | C5 | H51 | 71.4° | 180.0° |
| H6 | C6 | C5 | H52 | 179.2° | 60.0° |
| O12 | C11 | O13 | H13 | 0.3° | 0.1° |
| N3 | C5 | H51 | H52 | 118.8° | 120.0° |
| C5 | N3 | C2 | O4 | 178.2° | 180.0° |
| C5 | N3 | C2 | O1 | 178.9° | 180.0° |
| C5 | N3 | C2 | H2 | 1.1° | 0.0° |
| C5 | N3 | O4 | HO4 | 180.0° | 180.0° |
| H51 | C5 | N3 | C2 | 136.7° | 30.0° |
| H51 | C5 | N3 | O4 | 45.3° | 150.0° |
| H52 | C5 | N3 | C2 | 27.2° | 150.0° |
| H52 | C5 | N3 | O4 | 154.8° | 30.0° |
| N3 | C2 | O1 | H2 | 180.0° | 180.0° |
| C2 | N3 | O4 | HO4 | 1.9° | 0.0° |
| O4 | N3 | C2 | O1 | 0.6° | 0.0° |
| O4 | N3 | C2 | H2 | 179.3° | 180.0° |
