C1R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | N6 | sing | 1.47Å | 1.50Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C3 | C7 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | N6 | sing | 1.47Å | 1.50Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| N6 | HN6 | sing | 1.01Å | 1.00Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| O12 | C10 | doub | 1.21Å | 1.23Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 111.7° | 109.8° |
| C2 | C1 | H11 | 108.3° | 109.4° |
| C2 | C1 | H12 | 108.8° | 109.4° |
| C1 | C2 | C3 | 112.2° | 109.2° |
| C1 | C2 | H21 | 108.0° | 109.5° |
| C1 | C2 | H22 | 108.6° | 109.5° |
| N6 | C1 | H11 | 108.2° | 109.4° |
| N6 | C1 | H12 | 108.7° | 109.5° |
| C1 | N6 | C5 | 114.9° | 107.4° |
| C1 | N6 | HN6 | 107.7° | 106.7° |
| H11 | C1 | H12 | 111.2° | 109.4° |
| C3 | C2 | H21 | 107.9° | 109.5° |
| C3 | C2 | H22 | 108.6° | 109.5° |
| C2 | C3 | C4 | 110.9° | 108.9° |
| C2 | C3 | C7 | 112.2° | 109.5° |
| C2 | C3 | H3 | 106.3° | 109.7° |
| H21 | C2 | H22 | 111.6° | 109.6° |
| C4 | C3 | C7 | 108.7° | 109.5° |
| C4 | C3 | H3 | 110.0° | 109.6° |
| C3 | C4 | C5 | 113.2° | 109.2° |
| C3 | C4 | H41 | 107.4° | 109.5° |
| C3 | C4 | H42 | 108.2° | 109.6° |
| C7 | C3 | H3 | 108.7° | 109.5° |
| C3 | C7 | C8 | 115.9° | 109.5° |
| C3 | C7 | H71 | 105.9° | 109.5° |
| C3 | C7 | H72 | 107.4° | 109.5° |
| C5 | C4 | H41 | 107.4° | 109.5° |
| C5 | C4 | H42 | 108.2° | 109.5° |
| C4 | C5 | N6 | 111.7° | 109.8° |
| C4 | C5 | H51 | 108.2° | 109.4° |
| C4 | C5 | H52 | 108.7° | 109.5° |
| H41 | C4 | H42 | 112.5° | 109.6° |
| N6 | C5 | H51 | 108.2° | 109.4° |
| N6 | C5 | H52 | 108.7° | 109.4° |
| C5 | N6 | HN6 | 107.7° | 106.7° |
| H51 | C5 | H52 | 111.3° | 109.4° |
| C8 | C7 | H71 | 105.9° | 109.5° |
| C8 | C7 | H72 | 107.4° | 109.5° |
| C7 | C8 | C9 | 113.8° | 109.5° |
| C7 | C8 | H81 | 107.0° | 109.5° |
| C7 | C8 | H82 | 108.0° | 109.5° |
| H71 | C7 | H72 | 114.7° | 109.4° |
| C9 | C8 | H81 | 107.1° | 109.5° |
| C9 | C8 | H82 | 108.1° | 109.5° |
| C8 | C9 | C10 | 115.6° | 109.5° |
| C8 | C9 | H91 | 106.0° | 109.5° |
| C8 | C9 | H92 | 107.5° | 109.5° |
| H81 | C8 | H82 | 113.0° | 109.5° |
| C10 | C9 | H91 | 106.1° | 109.5° |
| C10 | C9 | H92 | 107.5° | 109.4° |
| C9 | C10 | O12 | 117.3° | 120.0° |
| C9 | C10 | H10 | 121.3° | 120.0° |
| H91 | C9 | H92 | 114.4° | 109.5° |
| O12 | C10 | H10 | 121.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | H11 | 119.1° | 120.0° |
| C2 | C1 | N6 | H12 | 120.0° | 120.1° |
| C2 | C1 | H11 | H12 | 119.4° | 119.8° |
| C1 | C2 | C3 | H21 | 118.8° | 119.9° |
| C1 | C2 | C3 | H22 | 120.0° | 119.9° |
| C1 | C2 | H21 | H22 | 119.3° | 120.2° |
| C1 | C2 | C3 | C4 | 50.1° | 55.6° |
| C1 | C2 | C3 | C7 | 171.8° | 175.4° |
| C1 | C2 | C3 | H3 | 69.5° | 64.3° |
| C2 | C1 | N6 | C5 | 54.6° | 65.6° |
| C2 | C1 | N6 | HN6 | 65.4° | 179.7° |
| N6 | C1 | H11 | H12 | 119.4° | 119.9° |
| N6 | C1 | C2 | C3 | 52.3° | 61.4° |
| N6 | C1 | C2 | H21 | 66.5° | 58.5° |
| N6 | C1 | C2 | H22 | 172.3° | 178.7° |
| C1 | N6 | C5 | C4 | 53.7° | 65.6° |
| C1 | N6 | C5 | HN6 | 120.0° | 114.1° |
| C1 | N6 | C5 | H51 | 172.7° | 54.4° |
| C1 | N6 | C5 | H52 | 66.3° | 174.2° |
| H11 | C1 | C2 | C3 | 66.7° | 58.7° |
| H11 | C1 | C2 | H21 | 174.4° | 178.6° |
| H11 | C1 | C2 | H22 | 53.3° | 61.2° |
| H11 | C1 | N6 | C5 | 64.4° | 54.4° |
| H11 | C1 | N6 | HN6 | 175.6° | 59.7° |
| H12 | C1 | C2 | C3 | 172.3° | 178.5° |
| H12 | C1 | C2 | H21 | 53.5° | 61.6° |
| H12 | C1 | C2 | H22 | 67.7° | 58.6° |
| H12 | C1 | N6 | C5 | 174.6° | 174.3° |
| H12 | C1 | N6 | HN6 | 54.6° | 60.2° |
| C3 | C2 | H21 | H22 | 119.2° | 120.1° |
| C2 | C3 | C4 | C7 | 123.7° | 119.8° |
| C2 | C3 | C4 | H3 | 117.4° | 120.0° |
| C2 | C3 | C7 | H3 | 117.3° | 120.3° |
| C2 | C3 | C4 | C5 | 49.7° | 55.6° |
| C2 | C3 | C4 | H41 | 68.6° | 175.5° |
| C2 | C3 | C4 | H42 | 169.7° | 64.3° |
| C2 | C3 | C7 | C8 | 70.3° | 65.6° |
| C2 | C3 | C7 | H71 | 172.6° | 174.4° |
| C2 | C3 | C7 | H72 | 49.7° | 54.5° |
| H21 | C2 | C3 | C4 | 68.7° | 64.3° |
| H21 | C2 | C3 | C7 | 53.0° | 55.5° |
| H21 | C2 | C3 | H3 | 171.7° | 175.8° |
| H22 | C2 | C3 | C4 | 170.1° | 175.5° |
| H22 | C2 | C3 | C7 | 68.2° | 64.7° |
| H22 | C2 | C3 | H3 | 50.5° | 55.6° |
| C4 | C3 | C7 | H3 | 119.7° | 120.2° |
| C3 | C4 | C5 | H41 | 118.4° | 119.9° |
| C3 | C4 | C5 | H42 | 120.0° | 119.9° |
| C3 | C4 | H41 | H42 | 119.0° | 120.2° |
| C3 | C4 | C5 | N6 | 50.9° | 61.4° |
| C3 | C4 | C5 | H51 | 169.9° | 58.6° |
| C3 | C4 | C5 | H52 | 69.1° | 178.5° |
| C4 | C3 | C7 | C8 | 166.7° | 175.0° |
| C4 | C3 | C7 | H71 | 49.7° | 55.0° |
| C4 | C3 | C7 | H72 | 73.3° | 64.9° |
| C7 | C3 | C4 | C5 | 173.5° | 175.4° |
| C7 | C3 | C4 | H41 | 55.1° | 64.7° |
| C7 | C3 | C4 | H42 | 66.5° | 55.5° |
| C3 | C7 | C8 | H71 | 117.0° | 120.0° |
| C3 | C7 | C8 | H72 | 120.0° | 120.1° |
| C3 | C7 | H71 | H72 | 118.2° | 120.0° |
| C3 | C7 | C8 | C9 | 162.9° | 180.0° |
| C3 | C7 | C8 | H81 | 79.0° | 60.0° |
| C3 | C7 | C8 | H82 | 42.9° | 60.0° |
| H3 | C3 | C4 | C5 | 67.6° | 64.4° |
| H3 | C3 | C4 | H41 | 174.0° | 55.5° |
| H3 | C3 | C4 | H42 | 52.4° | 175.7° |
| H3 | C3 | C7 | C8 | 47.0° | 54.8° |
| H3 | C3 | C7 | H71 | 70.1° | 65.2° |
| H3 | C3 | C7 | H72 | 167.0° | 174.8° |
| C5 | C4 | H41 | H42 | 119.0° | 120.1° |
| C4 | C5 | N6 | H51 | 119.0° | 120.1° |
| C4 | C5 | N6 | H52 | 120.0° | 120.1° |
| C4 | C5 | H51 | H52 | 119.4° | 119.9° |
| C4 | C5 | N6 | HN6 | 66.3° | 179.7° |
| H41 | C4 | C5 | N6 | 67.5° | 178.7° |
| H41 | C4 | C5 | H51 | 51.6° | 61.2° |
| H41 | C4 | C5 | H52 | 172.5° | 58.6° |
| H42 | C4 | C5 | N6 | 170.9° | 58.6° |
| H42 | C4 | C5 | H51 | 70.1° | 178.6° |
| H42 | C4 | C5 | H52 | 50.9° | 61.6° |
| N6 | C5 | H51 | H52 | 119.4° | 119.8° |
| H51 | C5 | N6 | HN6 | 52.7° | 59.7° |
| H52 | C5 | N6 | HN6 | 173.7° | 60.1° |
| C8 | C7 | H71 | H72 | 118.2° | 120.0° |
| C7 | C8 | C9 | H81 | 118.1° | 120.0° |
| C7 | C8 | C9 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H82 | 118.8° | 120.0° |
| C7 | C8 | C9 | C10 | 39.7° | 180.0° |
| C7 | C8 | C9 | H91 | 156.9° | 60.0° |
| C7 | C8 | C9 | H92 | 80.3° | 60.0° |
| H71 | C7 | C8 | C9 | 45.9° | 60.0° |
| H71 | C7 | C8 | H81 | 164.0° | 180.0° |
| H71 | C7 | C8 | H82 | 74.1° | 60.0° |
| H72 | C7 | C8 | C9 | 77.1° | 59.9° |
| H72 | C7 | C8 | H81 | 41.0° | 60.1° |
| H72 | C7 | C8 | H82 | 162.9° | 180.0° |
| C9 | C8 | H81 | H82 | 118.8° | 120.0° |
| C8 | C9 | C10 | H91 | 117.2° | 120.0° |
| C8 | C9 | C10 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 118.3° | 120.1° |
| C8 | C9 | C10 | O12 | 60.0° | 125.0° |
| C8 | C9 | C10 | H10 | 120.0° | 54.7° |
| H81 | C8 | C9 | C10 | 78.4° | 60.0° |
| H81 | C8 | C9 | H91 | 38.9° | 180.0° |
| H81 | C8 | C9 | H92 | 161.6° | 60.0° |
| H82 | C8 | C9 | C10 | 159.7° | 60.0° |
| H82 | C8 | C9 | H91 | 83.1° | 60.0° |
| H82 | C8 | C9 | H92 | 39.7° | 180.0° |
| C10 | C9 | H91 | H92 | 118.3° | 119.9° |
| C9 | C10 | O12 | H10 | 180.0° | 179.7° |
| H91 | C9 | C10 | O12 | 57.2° | 115.0° |
| H91 | C9 | C10 | H10 | 122.8° | 65.3° |
| H92 | C9 | C10 | O12 | 180.0° | 5.0° |
| H92 | C9 | C10 | H10 | 0.0° | 174.7° |
