SPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.52Å | |
| N1 | H1A | sing | 1.01Å | 0.89Å | |
| N1 | H1B | sing | 1.01Å | 0.89Å | |
| N1 | H1C | sing | 1.01Å | 0.89Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| C2 | H2A | sing | 1.09Å | 0.97Å | |
| C2 | H2B | sing | 1.09Å | 0.97Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | H3A | sing | 1.09Å | 0.97Å | |
| C3 | H3B | sing | 1.09Å | 0.97Å | |
| C4 | N5 | sing | 1.47Å | 1.48Å | |
| C4 | H4A | sing | 1.09Å | 0.97Å | |
| C4 | H4B | sing | 1.09Å | 0.97Å | |
| N5 | C6 | sing | 1.47Å | 1.47Å | |
| N5 | H5A | sing | 1.01Å | 0.90Å | |
| N5 | H5B | sing | 1.01Å | 0.90Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | H6A | sing | 1.09Å | 0.97Å | |
| C6 | H6B | sing | 1.09Å | 0.97Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | H7A | sing | 1.09Å | 0.97Å | |
| C7 | H7B | sing | 1.09Å | 0.97Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H8A | sing | 1.09Å | 0.97Å | |
| C8 | H8B | sing | 1.09Å | 0.97Å | |
| C9 | N10 | sing | 1.47Å | 1.50Å | |
| C9 | H9A | sing | 1.09Å | 0.97Å | |
| C9 | H9B | sing | 1.09Å | 0.97Å | |
| N10 | C11 | sing | 1.47Å | 1.49Å | |
| N10 | H101 | sing | 1.01Å | 0.90Å | |
| N10 | H102 | sing | 1.01Å | 0.90Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | H111 | sing | 1.09Å | 0.97Å | |
| C11 | H112 | sing | 1.09Å | 0.97Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | H121 | sing | 1.09Å | 0.97Å | |
| C12 | H122 | sing | 1.09Å | 0.97Å | |
| C13 | N14 | sing | 1.47Å | 1.51Å | |
| C13 | H131 | sing | 1.09Å | 0.97Å | |
| C13 | H132 | sing | 1.09Å | 0.97Å | |
| N14 | H141 | sing | 1.01Å | 0.89Å | |
| N14 | H142 | sing | 1.01Å | 0.89Å | |
| N14 | H143 | sing | 1.01Å | 0.89Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | H1A | 109.5° | 109.4° |
| C2 | N1 | H1B | 109.4° | 109.4° |
| C2 | N1 | H1C | 109.5° | 109.5° |
| N1 | C2 | C3 | 114.0° | 109.5° |
| N1 | C2 | H2A | 108.7° | 109.5° |
| N1 | C2 | H2B | 108.7° | 109.5° |
| H1A | N1 | H1B | 109.4° | 109.5° |
| H1A | N1 | H1C | 109.5° | 109.5° |
| H1B | N1 | H1C | 109.5° | 109.5° |
| C3 | C2 | H2A | 108.8° | 109.5° |
| C3 | C2 | H2B | 108.8° | 109.5° |
| C2 | C3 | C4 | 116.4° | 109.5° |
| C2 | C3 | H3A | 108.2° | 109.5° |
| C2 | C3 | H3B | 108.1° | 109.5° |
| H2A | C2 | H2B | 107.7° | 109.5° |
| C4 | C3 | H3A | 108.2° | 109.5° |
| C4 | C3 | H3B | 108.2° | 109.5° |
| C3 | C4 | N5 | 116.5° | 109.4° |
| C3 | C4 | H4A | 108.2° | 109.5° |
| C3 | C4 | H4B | 108.2° | 109.5° |
| H3A | C3 | H3B | 107.4° | 109.5° |
| N5 | C4 | H4A | 108.2° | 109.5° |
| N5 | C4 | H4B | 108.2° | 109.5° |
| C4 | N5 | C6 | 111.5° | 109.5° |
| C4 | N5 | H5A | 109.4° | 109.4° |
| C4 | N5 | H5B | 109.3° | 109.4° |
| H4A | C4 | H4B | 107.3° | 109.5° |
| C6 | N5 | H5A | 109.3° | 109.5° |
| C6 | N5 | H5B | 109.4° | 109.5° |
| N5 | C6 | C7 | 111.6° | 109.5° |
| N5 | C6 | H6A | 109.3° | 109.5° |
| N5 | C6 | H6B | 109.3° | 109.5° |
| H5A | N5 | H5B | 108.0° | 109.5° |
| C7 | C6 | H6A | 109.3° | 109.5° |
| C7 | C6 | H6B | 109.3° | 109.5° |
| C6 | C7 | C8 | 114.3° | 109.5° |
| C6 | C7 | H7A | 108.7° | 109.5° |
| C6 | C7 | H7B | 108.7° | 109.5° |
| H6A | C6 | H6B | 107.9° | 109.4° |
| C8 | C7 | H7A | 108.6° | 109.5° |
| C8 | C7 | H7B | 108.7° | 109.5° |
| C7 | C8 | C9 | 112.1° | 109.5° |
| C7 | C8 | H8A | 109.2° | 109.5° |
| C7 | C8 | H8B | 109.2° | 109.5° |
| H7A | C7 | H7B | 107.6° | 109.5° |
| C9 | C8 | H8A | 109.2° | 109.5° |
| C9 | C8 | H8B | 109.2° | 109.5° |
| C8 | C9 | N10 | 110.7° | 109.5° |
| C8 | C9 | H9A | 109.5° | 109.5° |
| C8 | C9 | H9B | 109.5° | 109.5° |
| H8A | C8 | H8B | 107.9° | 109.5° |
| N10 | C9 | H9A | 109.5° | 109.5° |
| N10 | C9 | H9B | 109.5° | 109.5° |
| C9 | N10 | C11 | 112.5° | 109.5° |
| C9 | N10 | H101 | 109.0° | 109.5° |
| C9 | N10 | H102 | 109.1° | 109.5° |
| H9A | C9 | H9B | 108.1° | 109.4° |
| C11 | N10 | H101 | 109.1° | 109.4° |
| C11 | N10 | H102 | 109.1° | 109.4° |
| N10 | C11 | C12 | 112.3° | 109.4° |
| N10 | C11 | H111 | 109.2° | 109.5° |
| N10 | C11 | H112 | 109.2° | 109.5° |
| H101 | N10 | H102 | 107.9° | 109.5° |
| C12 | C11 | H111 | 109.1° | 109.5° |
| C12 | C11 | H112 | 109.1° | 109.5° |
| C11 | C12 | C13 | 114.4° | 109.5° |
| C11 | C12 | H121 | 108.6° | 109.5° |
| C11 | C12 | H122 | 108.6° | 109.5° |
| H111 | C11 | H112 | 107.9° | 109.5° |
| C13 | C12 | H121 | 108.7° | 109.5° |
| C13 | C12 | H122 | 108.7° | 109.5° |
| C12 | C13 | N14 | 114.7° | 109.5° |
| C12 | C13 | H131 | 108.6° | 109.5° |
| C12 | C13 | H132 | 108.6° | 109.5° |
| H121 | C12 | H122 | 107.6° | 109.5° |
| N14 | C13 | H131 | 108.6° | 109.5° |
| N14 | C13 | H132 | 108.6° | 109.5° |
| C13 | N14 | H141 | 109.5° | 109.4° |
| C13 | N14 | H142 | 109.5° | 109.4° |
| C13 | N14 | H143 | 109.4° | 109.5° |
| H131 | C13 | H132 | 107.5° | 109.5° |
| H141 | N14 | H142 | 109.5° | 109.5° |
| H141 | N14 | H143 | 109.5° | 109.5° |
| H142 | N14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | H1A | H1B | 119.9° | 120.0° |
| C2 | N1 | H1A | H1C | 120.1° | 120.0° |
| C2 | N1 | H1B | H1C | 120.0° | 120.0° |
| N1 | C2 | C3 | H2A | 121.5° | 120.0° |
| N1 | C2 | C3 | H2B | 121.5° | 120.0° |
| N1 | C2 | H2A | H2B | 117.6° | 120.0° |
| N1 | C2 | C3 | C4 | 165.7° | 180.0° |
| N1 | C2 | C3 | H3A | 43.7° | 60.0° |
| N1 | C2 | C3 | H3B | 72.3° | 60.0° |
| H1A | N1 | H1B | H1C | 120.0° | 120.0° |
| H1A | N1 | C2 | C3 | 169.7° | 60.0° |
| H1A | N1 | C2 | H2A | 48.2° | 180.0° |
| H1A | N1 | C2 | H2B | 68.7° | 60.0° |
| H1B | N1 | C2 | C3 | 70.3° | 60.0° |
| H1B | N1 | C2 | H2A | 168.1° | 60.0° |
| H1B | N1 | C2 | H2B | 51.2° | 180.0° |
| H1C | N1 | C2 | C3 | 49.7° | 180.0° |
| H1C | N1 | C2 | H2A | 71.9° | 60.0° |
| H1C | N1 | C2 | H2B | 171.2° | 60.0° |
| C3 | C2 | H2A | H2B | 117.7° | 120.0° |
| C2 | C3 | C4 | H3A | 122.0° | 120.0° |
| C2 | C3 | C4 | H3B | 122.0° | 120.0° |
| C2 | C3 | H3A | H3B | 116.5° | 120.0° |
| C2 | C3 | C4 | N5 | 47.6° | 180.0° |
| C2 | C3 | C4 | H4A | 169.6° | 60.0° |
| C2 | C3 | C4 | H4B | 74.4° | 60.0° |
| H2A | C2 | C3 | C4 | 44.2° | 60.0° |
| H2A | C2 | C3 | H3A | 77.8° | NaN° |
| H2A | C2 | C3 | H3B | 166.3° | 60.0° |
| H2B | C2 | C3 | C4 | 72.8° | 60.0° |
| H2B | C2 | C3 | H3A | 165.2° | 60.0° |
| H2B | C2 | C3 | H3B | 49.3° | NaN° |
| C4 | C3 | H3A | H3B | 116.6° | 120.0° |
| C3 | C4 | N5 | H4A | 122.0° | 120.0° |
| C3 | C4 | N5 | H4B | 122.0° | 120.0° |
| C3 | C4 | H4A | H4B | 116.5° | 120.0° |
| C3 | C4 | N5 | C6 | 174.8° | 180.0° |
| C3 | C4 | N5 | H5A | 64.2° | 60.0° |
| C3 | C4 | N5 | H5B | 53.8° | 60.0° |
| H3A | C3 | C4 | N5 | 169.6° | 60.0° |
| H3A | C3 | C4 | H4A | 68.4° | NaN° |
| H3A | C3 | C4 | H4B | 47.6° | 60.0° |
| H3B | C3 | C4 | N5 | 74.4° | 60.0° |
| H3B | C3 | C4 | H4A | 47.7° | 60.0° |
| H3B | C3 | C4 | H4B | 163.6° | NaN° |
| N5 | C4 | H4A | H4B | 116.5° | 120.0° |
| C4 | N5 | C6 | H5A | 121.0° | 120.0° |
| C4 | N5 | C6 | H5B | 121.0° | 120.0° |
| C4 | N5 | H5A | H5B | 118.8° | 120.0° |
| C4 | N5 | C6 | C7 | 168.7° | 180.0° |
| C4 | N5 | C6 | H6A | 47.6° | 60.0° |
| C4 | N5 | C6 | H6B | 70.3° | 60.0° |
| H4A | C4 | N5 | C6 | 52.8° | 60.0° |
| H4A | C4 | N5 | H5A | 173.8° | 180.0° |
| H4A | C4 | N5 | H5B | 68.2° | 60.0° |
| H4B | C4 | N5 | C6 | 63.2° | 60.0° |
| H4B | C4 | N5 | H5A | 57.8° | 60.0° |
| H4B | C4 | N5 | H5B | 175.8° | 180.0° |
| C6 | N5 | H5A | H5B | 118.9° | 120.1° |
| N5 | C6 | C7 | H6A | 121.1° | 120.0° |
| N5 | C6 | C7 | H6B | 121.0° | 120.0° |
| N5 | C6 | H6A | H6B | 118.7° | 120.0° |
| N5 | C6 | C7 | C8 | 178.1° | 180.0° |
| N5 | C6 | C7 | H7A | 56.6° | 60.0° |
| N5 | C6 | C7 | H7B | 60.3° | 60.0° |
| H5A | N5 | C6 | C7 | 47.7° | 60.0° |
| H5A | N5 | C6 | H6A | 73.4° | 179.9° |
| H5A | N5 | C6 | H6B | 168.7° | 60.0° |
| H5B | N5 | C6 | C7 | 70.3° | 60.0° |
| H5B | N5 | C6 | H6A | 168.5° | 60.0° |
| H5B | N5 | C6 | H6B | 50.7° | 179.9° |
| C7 | C6 | H6A | H6B | 118.8° | 120.0° |
| C6 | C7 | C8 | H7A | 121.5° | 120.0° |
| C6 | C7 | C8 | H7B | 121.6° | 120.0° |
| C6 | C7 | H7A | H7B | 117.6° | 120.0° |
| C6 | C7 | C8 | C9 | 167.1° | 180.0° |
| C6 | C7 | C8 | H8A | 46.0° | 60.0° |
| C6 | C7 | C8 | H8B | 71.7° | 60.0° |
| H6A | C6 | C7 | C8 | 57.0° | 60.0° |
| H6A | C6 | C7 | H7A | 64.5° | 180.0° |
| H6A | C6 | C7 | H7B | 178.6° | 60.0° |
| H6B | C6 | C7 | C8 | 60.9° | 60.0° |
| H6B | C6 | C7 | H7A | 177.6° | 60.0° |
| H6B | C6 | C7 | H7B | 60.7° | 180.0° |
| C8 | C7 | H7A | H7B | 117.5° | 120.0° |
| C7 | C8 | C9 | H8A | 121.1° | 120.0° |
| C7 | C8 | C9 | H8B | 121.1° | 120.0° |
| C7 | C8 | H8A | H8B | 118.6° | 120.0° |
| C7 | C8 | C9 | N10 | 175.1° | 180.0° |
| C7 | C8 | C9 | H9A | 64.0° | 60.0° |
| C7 | C8 | C9 | H9B | 54.3° | 60.0° |
| H7A | C7 | C8 | C9 | 45.6° | 60.0° |
| H7A | C7 | C8 | H8A | 75.5° | 180.0° |
| H7A | C7 | C8 | H8B | 166.7° | 60.0° |
| H7B | C7 | C8 | C9 | 71.2° | 60.0° |
| H7B | C7 | C8 | H8A | 167.7° | 60.0° |
| H7B | C7 | C8 | H8B | 49.9° | 180.0° |
| C9 | C8 | H8A | H8B | 118.6° | 120.0° |
| C8 | C9 | N10 | H9A | 120.9° | 120.0° |
| C8 | C9 | N10 | H9B | 120.8° | 120.0° |
| C8 | C9 | H9A | H9B | 119.2° | 120.0° |
| C8 | C9 | N10 | C11 | 170.2° | 180.0° |
| C8 | C9 | N10 | H101 | 49.0° | 60.0° |
| C8 | C9 | N10 | H102 | 68.6° | 60.0° |
| H8A | C8 | C9 | N10 | 63.7° | 60.0° |
| H8A | C8 | C9 | H9A | 57.1° | 180.0° |
| H8A | C8 | C9 | H9B | 175.4° | 60.0° |
| H8B | C8 | C9 | N10 | 54.0° | 60.0° |
| H8B | C8 | C9 | H9A | 174.9° | 60.0° |
| H8B | C8 | C9 | H9B | 66.8° | 180.0° |
| N10 | C9 | H9A | H9B | 119.2° | 120.0° |
| C9 | N10 | C11 | H101 | 121.1° | 120.0° |
| C9 | N10 | C11 | H102 | 121.2° | 120.0° |
| C9 | N10 | H101 | H102 | 118.4° | 120.1° |
| C9 | N10 | C11 | C12 | 176.9° | 180.0° |
| C9 | N10 | C11 | H111 | 55.7° | 60.0° |
| C9 | N10 | C11 | H112 | 62.0° | 60.0° |
| H9A | C9 | N10 | C11 | 49.3° | 60.0° |
| H9A | C9 | N10 | H101 | 71.8° | 179.9° |
| H9A | C9 | N10 | H102 | 170.5° | 60.0° |
| H9B | C9 | N10 | C11 | 69.0° | 60.0° |
| H9B | C9 | N10 | H101 | 169.8° | 60.0° |
| H9B | C9 | N10 | H102 | 52.2° | 179.9° |
| C11 | N10 | H101 | H102 | 118.4° | 120.0° |
| N10 | C11 | C12 | H111 | 121.2° | 120.0° |
| N10 | C11 | C12 | H112 | 121.2° | 120.0° |
| N10 | C11 | H111 | H112 | 118.5° | 120.0° |
| N10 | C11 | C12 | C13 | 173.9° | 180.0° |
| N10 | C11 | C12 | H121 | 52.3° | 60.0° |
| N10 | C11 | C12 | H122 | 64.5° | 60.0° |
| H101 | N10 | C11 | C12 | 62.0° | 60.0° |
| H101 | N10 | C11 | H111 | 176.9° | 180.0° |
| H101 | N10 | C11 | H112 | 59.1° | 60.0° |
| H102 | N10 | C11 | C12 | 55.7° | 60.0° |
| H102 | N10 | C11 | H111 | 65.5° | 60.0° |
| H102 | N10 | C11 | H112 | 176.8° | 180.0° |
| C12 | C11 | H111 | H112 | 118.4° | 120.0° |
| C11 | C12 | C13 | H121 | 121.6° | 120.0° |
| C11 | C12 | C13 | H122 | 121.6° | 120.0° |
| C11 | C12 | H121 | H122 | 117.4° | 120.0° |
| C11 | C12 | C13 | N14 | 68.7° | 180.0° |
| C11 | C12 | C13 | H131 | 169.6° | 60.0° |
| C11 | C12 | C13 | H132 | 52.9° | 60.0° |
| H111 | C11 | C12 | C13 | 52.7° | 60.0° |
| H111 | C11 | C12 | H121 | 68.9° | 180.0° |
| H111 | C11 | C12 | H122 | 174.3° | 60.0° |
| H112 | C11 | C12 | C13 | 64.9° | 60.0° |
| H112 | C11 | C12 | H121 | 173.5° | 60.0° |
| H112 | C11 | C12 | H122 | 56.7° | 180.0° |
| C13 | C12 | H121 | H122 | 117.5° | 120.0° |
| C12 | C13 | N14 | H131 | 121.7° | 120.0° |
| C12 | C13 | N14 | H132 | 121.6° | 120.0° |
| C12 | C13 | H131 | H132 | 117.3° | 120.0° |
| C12 | C13 | N14 | H141 | 179.3° | 60.0° |
| C12 | C13 | N14 | H142 | 59.2° | 60.0° |
| C12 | C13 | N14 | H143 | 60.7° | 180.0° |
| H121 | C12 | C13 | N14 | 169.7° | 60.0° |
| H121 | C12 | C13 | H131 | 48.0° | NaN° |
| H121 | C12 | C13 | H132 | 68.6° | 60.0° |
| H122 | C12 | C13 | N14 | 52.8° | 60.0° |
| H122 | C12 | C13 | H131 | 68.9° | 60.0° |
| H122 | C12 | C13 | H132 | 174.5° | NaN° |
| N14 | C13 | H131 | H132 | 117.4° | 120.0° |
| C13 | N14 | H141 | H142 | 120.0° | 120.0° |
| C13 | N14 | H141 | H143 | 120.0° | 120.0° |
| C13 | N14 | H142 | H143 | 119.9° | 120.0° |
| H131 | C13 | N14 | H141 | 59.1° | 180.0° |
| H131 | C13 | N14 | H142 | 179.1° | 60.0° |
| H131 | C13 | N14 | H143 | 61.0° | 60.0° |
| H132 | C13 | N14 | H141 | 57.6° | 60.0° |
| H132 | C13 | N14 | H142 | 62.4° | 180.0° |
| H132 | C13 | N14 | H143 | 177.6° | 60.0° |
| H141 | N14 | H142 | H143 | 120.0° | 120.0° |
