SPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.57Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.60Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | N6 | sing | 1.47Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| N6 | C7 | sing | 1.47Å | 1.55Å | |
| N6 | HN6 | sing | 1.01Å | 1.02Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.58Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | N10 | sing | 1.47Å | 1.58Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| N10 | H101 | sing | 1.01Å | 1.02Å | |
| N10 | H102 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 123.0° | 106.7° |
| C2 | N1 | HN12 | 107.3° | 106.8° |
| N1 | C2 | C3 | 123.1° | 109.6° |
| N1 | C2 | H21 | 107.4° | 109.5° |
| N1 | C2 | H22 | 107.4° | 109.4° |
| HN11 | N1 | HN12 | 107.4° | 106.7° |
| C3 | C2 | H21 | 107.3° | 109.4° |
| C3 | C2 | H22 | 107.3° | 109.4° |
| C2 | C3 | C4 | 119.9° | 109.6° |
| C2 | C3 | H31 | 108.5° | 109.5° |
| C2 | C3 | H32 | 108.5° | 109.4° |
| H21 | C2 | H22 | 102.4° | 109.5° |
| C4 | C3 | H31 | 108.4° | 109.5° |
| C4 | C3 | H32 | 108.5° | 109.4° |
| C3 | C4 | C5 | 111.1° | 109.5° |
| C3 | C4 | H41 | 111.6° | 109.4° |
| C3 | C4 | H42 | 111.6° | 109.4° |
| H31 | C3 | H32 | 101.5° | 109.4° |
| C5 | C4 | H41 | 111.6° | 109.5° |
| C5 | C4 | H42 | 111.6° | 109.5° |
| C4 | C5 | N6 | 122.5° | 109.5° |
| C4 | C5 | H51 | 107.5° | 109.5° |
| C4 | C5 | H52 | 107.5° | 109.5° |
| H41 | C4 | H42 | 98.7° | 109.5° |
| N6 | C5 | H51 | 107.6° | 109.5° |
| N6 | C5 | H52 | 107.6° | 109.5° |
| C5 | N6 | C7 | 122.6° | 106.7° |
| C5 | N6 | HN6 | 107.6° | 106.7° |
| H51 | C5 | H52 | 102.3° | 109.4° |
| C7 | N6 | HN6 | 107.5° | 106.7° |
| N6 | C7 | C8 | 119.7° | 109.5° |
| N6 | C7 | H71 | 108.5° | 109.5° |
| N6 | C7 | H72 | 108.5° | 109.4° |
| C8 | C7 | H71 | 108.5° | 109.5° |
| C8 | C7 | H72 | 108.5° | 109.5° |
| C7 | C8 | C9 | 117.1° | 109.5° |
| C7 | C8 | H81 | 109.5° | 109.5° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| H71 | C7 | H72 | 101.5° | 109.4° |
| C9 | C8 | H81 | 109.4° | 109.5° |
| C9 | C8 | H82 | 109.4° | 109.4° |
| C8 | C9 | N10 | 117.9° | 109.6° |
| C8 | C9 | H91 | 109.2° | 109.5° |
| C8 | C9 | H92 | 109.2° | 109.4° |
| H81 | C8 | H82 | 100.7° | 109.4° |
| N10 | C9 | H91 | 109.1° | 109.5° |
| N10 | C9 | H92 | 109.2° | 109.5° |
| C9 | N10 | H101 | 117.9° | 106.8° |
| C9 | N10 | H102 | 109.2° | 106.7° |
| H91 | C9 | H92 | 100.9° | 109.4° |
| H101 | N10 | H102 | 109.1° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 125.2° | 113.8° |
| N1 | C2 | C3 | H21 | 125.3° | 120.1° |
| N1 | C2 | C3 | H22 | 125.3° | 120.0° |
| N1 | C2 | H21 | H22 | 112.9° | 120.0° |
| N1 | C2 | C3 | C4 | 70.5° | 180.0° |
| N1 | C2 | C3 | H31 | 164.3° | 59.9° |
| N1 | C2 | C3 | H32 | 54.8° | 60.0° |
| HN11 | N1 | C2 | C3 | 180.0° | 66.2° |
| HN11 | N1 | C2 | H21 | 54.8° | 53.8° |
| HN11 | N1 | C2 | H22 | 54.7° | 173.8° |
| HN12 | N1 | C2 | C3 | 54.7° | 180.0° |
| HN12 | N1 | C2 | H21 | 180.0° | 60.0° |
| HN12 | N1 | C2 | H22 | 70.5° | 60.0° |
| C3 | C2 | H21 | H22 | 112.9° | 119.9° |
| C2 | C3 | C4 | H31 | 125.3° | 120.1° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 114.2° | 119.9° |
| C2 | C3 | C4 | C5 | 43.8° | 180.0° |
| C2 | C3 | C4 | H41 | 81.5° | 59.9° |
| C2 | C3 | C4 | H42 | 169.1° | 60.0° |
| H21 | C2 | C3 | C4 | 54.8° | 59.9° |
| H21 | C2 | C3 | H31 | 70.5° | 180.0° |
| H21 | C2 | C3 | H32 | 180.0° | 60.1° |
| H22 | C2 | C3 | C4 | 164.2° | 60.0° |
| H22 | C2 | C3 | H31 | 39.0° | 60.1° |
| H22 | C2 | C3 | H32 | 70.5° | 180.0° |
| C4 | C3 | H31 | H32 | 114.1° | 119.9° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.5° | 119.9° |
| C3 | C4 | C5 | N6 | 99.6° | 180.0° |
| C3 | C4 | C5 | H51 | 25.7° | 60.0° |
| C3 | C4 | C5 | H52 | 135.1° | 60.0° |
| H31 | C3 | C4 | C5 | 169.0° | 59.9° |
| H31 | C3 | C4 | H41 | 43.7° | 180.0° |
| H31 | C3 | C4 | H42 | 65.6° | 60.1° |
| H32 | C3 | C4 | C5 | 81.5° | 60.0° |
| H32 | C3 | C4 | H41 | 153.2° | 60.1° |
| H32 | C3 | C4 | H42 | 43.8° | 180.0° |
| C5 | C4 | H41 | H42 | 117.5° | 120.0° |
| C4 | C5 | N6 | H51 | 125.3° | 120.0° |
| C4 | C5 | N6 | H52 | 125.2° | 120.0° |
| C4 | C5 | H51 | H52 | 113.1° | 120.0° |
| C4 | C5 | N6 | C7 | 3.9° | 180.0° |
| C4 | C5 | N6 | HN6 | 121.3° | 66.2° |
| H41 | C4 | C5 | N6 | 135.1° | 60.0° |
| H41 | C4 | C5 | H51 | 99.6° | 180.0° |
| H41 | C4 | C5 | H52 | 9.8° | 60.0° |
| H42 | C4 | C5 | N6 | 25.7° | 60.0° |
| H42 | C4 | C5 | H51 | 151.0° | 60.0° |
| H42 | C4 | C5 | H52 | 99.6° | 180.0° |
| N6 | C5 | H51 | H52 | 113.1° | 120.0° |
| C5 | N6 | C7 | HN6 | 125.2° | 113.8° |
| C5 | N6 | C7 | C8 | 145.0° | 180.0° |
| C5 | N6 | C7 | H71 | 19.8° | 59.9° |
| C5 | N6 | C7 | H72 | 89.7° | 60.0° |
| H51 | C5 | N6 | C7 | 121.4° | 60.0° |
| H51 | C5 | N6 | HN6 | 113.4° | 173.7° |
| H52 | C5 | N6 | C7 | 129.1° | 60.0° |
| H52 | C5 | N6 | HN6 | 3.9° | 53.8° |
| N6 | C7 | C8 | H71 | 125.3° | 120.0° |
| N6 | C7 | C8 | H72 | 125.3° | 120.0° |
| N6 | C7 | H71 | H72 | 114.2° | 119.9° |
| N6 | C7 | C8 | C9 | 79.8° | 180.0° |
| N6 | C7 | C8 | H81 | 154.9° | 60.0° |
| N6 | C7 | C8 | H82 | 45.4° | 60.0° |
| HN6 | N6 | C7 | C8 | 19.8° | 66.2° |
| HN6 | N6 | C7 | H71 | 105.4° | 173.8° |
| HN6 | N6 | C7 | H72 | 145.1° | 53.8° |
| C8 | C7 | H71 | H72 | 114.2° | 120.0° |
| C7 | C8 | C9 | H81 | 125.2° | 120.0° |
| C7 | C8 | C9 | H82 | 125.3° | 120.0° |
| C7 | C8 | H81 | H82 | 115.3° | 120.0° |
| C7 | C8 | C9 | N10 | 77.7° | 180.0° |
| C7 | C8 | C9 | H91 | 157.1° | 60.0° |
| C7 | C8 | C9 | H92 | 47.6° | 60.0° |
| H71 | C7 | C8 | C9 | 45.4° | 60.0° |
| H71 | C7 | C8 | H81 | 79.8° | 180.0° |
| H71 | C7 | C8 | H82 | 170.7° | 60.0° |
| H72 | C7 | C8 | C9 | 154.9° | 60.0° |
| H72 | C7 | C8 | H81 | 29.7° | 60.0° |
| H72 | C7 | C8 | H82 | 79.9° | 180.0° |
| C9 | C8 | H81 | H82 | 115.2° | 119.9° |
| C8 | C9 | N10 | H91 | 125.3° | 120.0° |
| C8 | C9 | N10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 114.9° | 119.9° |
| C8 | C9 | N10 | H101 | 180.0° | 180.0° |
| C8 | C9 | N10 | H102 | 54.8° | 66.2° |
| H81 | C8 | C9 | N10 | 47.6° | 60.0° |
| H81 | C8 | C9 | H91 | 77.7° | 180.0° |
| H81 | C8 | C9 | H92 | 172.8° | 60.1° |
| H82 | C8 | C9 | N10 | 157.0° | 60.0° |
| H82 | C8 | C9 | H91 | 31.8° | 60.1° |
| H82 | C8 | C9 | H92 | 77.7° | NaN° |
| N10 | C9 | H91 | H92 | 114.9° | 120.0° |
| C9 | N10 | H101 | H102 | 125.3° | 113.8° |
| H91 | C9 | N10 | H101 | 54.7° | 60.0° |
| H91 | C9 | N10 | H102 | 70.5° | 173.8° |
| H92 | C9 | N10 | H101 | 54.7° | 60.0° |
| H92 | C9 | N10 | H102 | 180.0° | 53.9° |
